pax_global_header00006660000000000000000000000064151671423210014514gustar00rootroot0000000000000052 comment=846c5b56b518638c6c84d8dead66d35a8f1ea2ea Fastmolwidget-version-0.5.1/000077500000000000000000000000001516714232100160135ustar00rootroot00000000000000Fastmolwidget-version-0.5.1/.gitattributes000066400000000000000000000001021516714232100206770ustar00rootroot00000000000000# Auto detect text files and perform LF normalization * text=auto Fastmolwidget-version-0.5.1/.github/000077500000000000000000000000001516714232100173535ustar00rootroot00000000000000Fastmolwidget-version-0.5.1/.github/workflows/000077500000000000000000000000001516714232100214105ustar00rootroot00000000000000Fastmolwidget-version-0.5.1/.github/workflows/python-publish.yml000066400000000000000000000055561516714232100251330ustar00rootroot00000000000000# This workflow publishes the package to TestPyPI when a version tag is pushed. # Tag format must be: version-X.Y.Z # This workflow uses actions that are not certified by GitHub. # They are provided by a third-party and are governed by # separate terms of service, privacy policy, and support # documentation. name: Publish Python package (TestPyPI) on: push: tags: - 'version-*' permissions: contents: read jobs: tests: runs-on: windows-latest steps: - uses: actions/checkout@v6 - name: Install uv and set the python version uses: astral-sh/setup-uv@v5 with: python-version: "3.13" - name: Install the project run: uv sync --all-extras --dev - name: Test with pytest run: uv run pytest tests release-build: runs-on: ubuntu-latest # Build and publish are gated on successful tests. needs: - tests steps: - uses: actions/checkout@v6 - uses: actions/setup-python@v6 with: python-version: "3.12" - name: Validate tag matches project version run: | tag="${GITHUB_REF_NAME}" if [[ ! "$tag" =~ ^version-[0-9]+\.[0-9]+\.[0-9]+$ ]]; then echo "Tag '$tag' does not match required pattern version-X.Y.Z" exit 1 fi project_version=$(python - <<'PY' import pathlib, re content = pathlib.Path('pyproject.toml').read_text(encoding='utf-8') m = re.search(r'^version\s*=\s*"([^"]+)"', content, flags=re.MULTILINE) if not m: raise SystemExit('Could not find project.version in pyproject.toml') print(m.group(1)) PY ) tag_version="${tag#version-}" if [[ "$tag_version" != "$project_version" ]]; then echo "Tag version '$tag_version' does not match pyproject version '$project_version'" exit 1 fi echo "Tag and project version are consistent: $project_version" - name: Build release distributions run: | # NOTE: put your own distribution build steps here. python -m pip install build python -m build - name: Upload distributions uses: actions/upload-artifact@v7 with: name: release-dists path: dist/ pypi-publish: needs: - release-build name: publish runs-on: ubuntu-latest environment: name: publish url: https://pypi.org/p/fastmolwidget permissions: contents: read id-token: write # IMPORTANT: this permission is mandatory for trusted publishing steps: - uses: actions/download-artifact@v8 with: name: release-dists path: dist/ - name: Publish package distributions to PyPI uses: pypa/gh-action-pypi-publish@release/v1 with: packages-dir: dist/ Fastmolwidget-version-0.5.1/.github/workflows/tests.yml000066400000000000000000000041541516714232100233010ustar00rootroot00000000000000# This workflow will install Python dependencies, run tests and lint with a single version of Python # For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions name: Tests on: push: branches: [ master ] pull_request: branches: [ master ] defaults: run: shell: bash jobs: build: runs-on: ${{ matrix.os }} env: DISPLAY: ':99.0' strategy: fail-fast: false matrix: python-version: [ "3.11", "3.12", "3.13", "3.14" ] os: [ windows-latest ]#, ubuntu-latest ] # Ubuntu has problems atm include: #- os: ubuntu-latest # path: ~/.cache/pip #- os: macos-latest # path: ~/Library/Caches/pip - os: windows-latest path: ~\AppData\Local\pip\Cache steps: - uses: actions/checkout@v6 - name: Install uv and set the python version uses: astral-sh/setup-uv@v5 with: python-version: ${{ matrix.python-version }} - name: Install the project run: uv sync --all-extras --dev - name: Set up testing run: uv add flake8 pytest - name: Lint with flake8 run: | # stop the build if there are Python syntax errors or undefined names flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics --ignore=E203,E127,E128,E227,E501,W291,W503,E266 --exclude=.venv,cgi_ui/bottle.py # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics --ignore=E203,E203,E127,E128,E227,E501,W291,W503,E266 --exclude=.venv,cgi_ui/bottle.py - name: Test with pytest run: # Not needed with offscreen rendering: #if [ "$RUNNER_OS" == "Linux" ]; then # # Ubuntu needs this to be able to start pyqt6 # sudo apt-get update # sudo apt-get -qq install libxcb-xinerama0 pyqt6-dev-tools # xvfb-run --auto-servernum pytest #else uv run pytest tests #fi Fastmolwidget-version-0.5.1/.gitignore000066400000000000000000000072501516714232100200070ustar00rootroot00000000000000# Byte-compiled / optimized / DLL files __pycache__/ *.py[cod] *$py.class # C extensions *.so # Distribution / packaging .Python build/ develop-eggs/ dist/ downloads/ eggs/ .eggs/ lib/ lib64/ parts/ sdist/ var/ wheels/ share/python-wheels/ *.egg-info/ .installed.cfg *.egg MANIFEST # PyInstaller # Usually these files are written by a python script from a template # before PyInstaller builds the exe, so as to inject date/other infos into it. *.manifest *.spec # Installer logs pip-log.txt pip-delete-this-directory.txt # Unit test / coverage reports htmlcov/ .tox/ .nox/ .coverage .coverage.* .cache nosetests.xml coverage.xml *.cover *.py,cover .hypothesis/ .pytest_cache/ cover/ # Translations *.mo *.pot # Django stuff: *.log local_settings.py db.sqlite3 db.sqlite3-journal # Flask stuff: instance/ .webassets-cache # Scrapy stuff: .scrapy # Sphinx documentation docs/_build/ # PyBuilder .pybuilder/ target/ # Jupyter Notebook .ipynb_checkpoints # IPython profile_default/ ipython_config.py # pyenv # For a library or package, you might want to ignore these files since the code is # intended to run in multiple environments; otherwise, check them in: # .python-version # pipenv # According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control. # However, in case of collaboration, if having platform-specific dependencies or dependencies # having no cross-platform support, pipenv may install dependencies that don't work, or not # install all needed dependencies. #Pipfile.lock # UV # Similar to Pipfile.lock, it is generally recommended to include uv.lock in version control. # This is especially recommended for binary packages to ensure reproducibility, and is more # commonly ignored for libraries. #uv.lock # poetry # Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control. # This is especially recommended for binary packages to ensure reproducibility, and is more # commonly ignored for libraries. # https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control #poetry.lock # pdm # Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control. #pdm.lock # pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it # in version control. # https://pdm.fming.dev/latest/usage/project/#working-with-version-control .pdm.toml .pdm-python .pdm-build/ # PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm __pypackages__/ # Celery stuff celerybeat-schedule celerybeat.pid # SageMath parsed files *.sage.py # Environments .env .venv env/ venv/ ENV/ env.bak/ venv.bak/ # Spyder project settings .spyderproject .spyproject # Rope project settings .ropeproject # mkdocs documentation /site # mypy .mypy_cache/ .dmypy.json dmypy.json # Pyre type checker .pyre/ # pytype static type analyzer .pytype/ # Cython debug symbols cython_debug/ # PyCharm # JetBrains specific template is maintained in a separate JetBrains.gitignore that can # be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore # and can be added to the global gitignore or merged into this file. For a more nuclear # option (not recommended) you can uncomment the following to ignore the entire idea folder. #.idea/ # Ruff stuff: .ruff_cache/ # PyPI configuration file .pypirc # Cursor # Cursor is an AI-powered code editor.`.cursorignore` specifies files/directories to # exclude from AI features like autocomplete and code analysis. Recommended for sensitive data # refer to https://docs.cursor.com/context/ignore-files .cursorignore .cursorindexingignore .idea .idea/vcs.xml Fastmolwidget-version-0.5.1/LICENSE000066400000000000000000000024301516714232100170170ustar00rootroot00000000000000BSD 2-Clause License Copyright (c) 2026, Daniel Kratzert Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: 1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. 2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. Fastmolwidget-version-0.5.1/README.md000066400000000000000000000173541516714232100173040ustar00rootroot00000000000000# Fastmolwidget **A PyQt/PySide6 widget to display crystal structures** Fastmolwidget is a lightweight, embeddable Qt widget that renders molecular and crystal structures in 2D projection with interactive mouse controls. It supports anisotropic displacement parameter (ADP) ellipsoids, ball-and-stick diagrams, and plain sphere representations — all drawn with a pure-Python QPainter backend (no OpenGL required). ## Screenshot ![Fastmolwidget showing an ORTEP-style crystal structure](https://github.com/dkratzert/Fastmolwidget/raw/main/docs/images/screenshot.png) *View of a crystal structure from a CIF file with ADP ellipsoids. The control bar allows toggling display options interactively.* ## Features - **ADP ellipsoids** at the 50 % probability level, rendered from anisotropic displacement parameters - **Ball-and-stick** and **isotropic sphere** representations as fallbacks or when speed is more important than detail - **Interactive mouse controls**: rotate (left-drag), zoom (right-drag), pan (middle-drag), scroll wheel to resize labels - **Atom and bond selection**: single click or Ctrl+click for multi-selection; emits `atomClicked` / `bondClicked` Qt signals - **Hydrogen visibility toggle** - **Atom label display toggle** with adjustable font size - **Bond width** adjustment via spin box - **Multiple file formats**: CIF, SHELX `.res`/`.ins`, and plain XYZ. More to come... - **Embeddable** — `MoleculeWidget` is a plain `QWidget` subclass; drop it into any layout - **Ready-to-use** `MoleculeViewerWidget` bundles the renderer with a full control bar ## Supported File Formats | Extension | Format | Notes | |-----------|--------|-------| | `.cif` | Crystallographic Information File | Reads atoms, unit cell, and ADPs | | `.res` / `.ins` | SHELXL instruction file | Reads atoms and unit cell via [shelxfile](https://github.com/dkratzert/ShelXFile) | | `.xyz` | Standard XYZ coordinate file | Cartesian coordinates, no cell or ADPs | ## Installation ```bash pip install fastmolwidget ``` By default, `fastmolwidget` installs **without a concrete Qt binding**. Install one binding explicitly via extras: ```bash pip install "fastmolwidget[pyside6]" pip install "fastmolwidget[pyqt6]" ``` **Requirements**: Python >= 3.12, NumPy, gemmi, shelxfile, qtpy, and either PySide6 or PyQt6. ## Quick Start ### Standalone viewer ```python from qtpy.QtWidgets import QApplication from fastmolwidget import MoleculeViewerWidget app = QApplication([]) viewer = MoleculeViewerWidget() viewer.load_file("structure.cif") viewer.show() app.exec() ``` ### Embedding in your own layout ```python from fastmolwidget import MoleculeWidget, MoleculeLoader mol = MoleculeWidget(parent=self) loader = MoleculeLoader(mol) # The loader recognizes the file format from the extension and populates `mol` accordingly loader.load_file("structure.cif") # drop `mol` into any QLayout layout.addWidget(mol) ``` ### Loading a different file at runtime ```python viewer.load_file("new_structure.res") ``` ### Reacting to atom / bond clicks ```python mol.atomClicked.connect(lambda label: print(f"Clicked atom: {label}")) mol.bondClicked.connect(lambda a, b: print(f"Clicked bond: {a}–{b}")) ``` ## Mouse Controls | Action | Effect | |--------|--------| | Left-drag | Rotate the molecule | | Right-drag | Zoom in / out | | Middle-drag | Pan the view | | Scroll wheel | Increase / decrease label font size | | Left-click | Select a single atom or bond | | Ctrl + Left-click | Toggle multi-selection | ## Control Bar Options (`MoleculeViewerWidget`) | Control | Default | Description | |---------|---------|-------------| | Show ADP | ✓ | Toggle ORTEP ellipsoid / isotropic sphere rendering | | Show Labels | ✗ | Toggle non-hydrogen atom labels | | Round Bonds | ✓ | Switch between 3D-shaded and flat bond drawing | | Show Hydrogens | ✓ | Show or hide hydrogen atoms and their bonds | | Bond Width | 3 | Stroke width for bonds (1–15 px) | ## API Overview ### `MoleculeViewerWidget(parent=None)` A self-contained widget combining `MoleculeWidget` with the control bar described above. - `load_file(path)` — load a structure file (format auto-detected from extension) - `render_widget` — read-only property exposing the underlying `MoleculeWidget` ### `MoleculeWidget(parent=None)` The low-level renderer widget. It is a plain `QWidget` subclass that you can drop into any layout. Provide atom data directly via `open_molecule()` instead of loading a file through `MoleculeLoader`. #### Qt Signals | Signal | Signature | Emitted when | |--------|-----------|--------------| | `atomClicked` | `(label: str)` | The user clicks on an atom; `label` is the atom name (e.g. `"C1"`) | | `bondClicked` | `(label1: str, label2: str)` | The user clicks on a bond; both atom labels are passed | #### Data Methods - **`open_molecule(atoms, cell=None, adps=None, keep_view=False)`** Load a new set of atoms and reset (or optionally preserve) the view. - `atoms` — list of `Atomtuple(label, type, x, y, z, part)` in Cartesian coordinates (Ã…) - `cell` — optional `(a, b, c, α, β, γ)` tuple of unit-cell parameters (Ã… / °); required for ADP rendering - `adps` — optional `dict` mapping atom labels to `(U11, U22, U33, U23, U13, U12)` ADP tensors - `keep_view` — when `True`, the current zoom, pan, and rotation are preserved (useful for live updates) - **`grow_molecule(atoms, cell=None, adps=None)`** Replace the atom set while always preserving the current view. Equivalent to calling `open_molecule(..., keep_view=True)`. - **`clear()`** Remove all atoms and bonds from the display. #### Display Methods - **`show_adps(value: bool)`** Toggle ORTEP-style ADP ellipsoid rendering. When `False`, atoms are drawn as isotropic spheres. - **`show_labels(value: bool)`** Show or hide non-hydrogen atom labels. - **`show_hydrogens(value: bool)`** Show or hide hydrogen / deuterium atoms and their bonds. - **`show_round_bonds(value: bool)`** Switch between 3D-shaded cylinder-style bonds (`True`, default) and flat single-colour bonds (`False`). - **`set_bond_width(width: int)`** Set the stroke width for bonds in pixels (valid range: 1–15). - **`setLabelFont(font_size: int)`** Set the pixel size used for atom labels. - **`set_background_color(color: QColor)`** Change the widget background colour. - **`reset_view()`** Reset zoom, pan, and rotation to their defaults. #### Example — feeding atom data directly ```python from fastmolwidget import MoleculeWidget from fastmolwidget.sdm import Atomtuple mol = MoleculeWidget(parent=self) atoms = [ Atomtuple(label="C1", type="C", x=0.0, y=0.0, z=0.0, part=0), Atomtuple(label="O1", type="O", x=1.22, y=0.0, z=0.0, part=0), Atomtuple(label="H1", type="H", x=-0.5, y=0.94, z=0.0, part=0), ] # ADP tensors: {atom_label: (U11, U22, U33, U23, U13, U12)} adps = { "C1": (0.02, 0.02, 0.02, 0.0, 0.0, 0.0), "O1": (0.03, 0.03, 0.03, 0.0, 0.0, 0.0), } cell = (5.0, 5.0, 5.0, 90.0, 90.0, 90.0) # optional mol.open_molecule(atoms=atoms, cell=cell, adps=adps) mol.atomClicked.connect(lambda label: print(f"Selected: {label}")) layout.addWidget(mol) ``` ### `MoleculeLoader(widget)` Format-aware loader that populates a `MoleculeWidget`. - `load_file(path, keep_view=False)` — parse file and call `open_molecule` / `grow_molecule` ## License BSD 2-Clause License — see [LICENSE](LICENSE) for details. © 2026 Daniel Kratzert ## Maintainer Release Workflow The release workflow is tag-driven and currently publishes to **TestPyPI** only. 1. Ensure `project.version` in `pyproject.toml` is the version to publish. 2. Create and push a matching tag in the format `version-X.Y.Z`. 3. GitHub Actions builds sdist/wheel and uploads to TestPyPI. 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Ã0 Ã0 Ã0 £CaÏ0 Ã0 Ã0 Ã0 Ã0*0ö Ã0 Ã0 Ã0 Ã0 £CaÏ0 Ã0 Ã0 Ã0 Ã0*0ö Ã0 Ã0 Ã0 Ã0 £CaÏ0 Ã0 Ã0 Ã0 Ã0*0.¿üòaïâ‹/.xÒ0 Ã0 Ã0 Ã0 Ã0ŒòŒèØ»ôÒK£°÷Æo,`†a†a†a†aFyÅ›o¾Ù"ìÍ�;7àÚ{ê©§ 2 Ã0 Ã0 Ã0 Ã0 £¼âé§ŸnIŽꪫ¢coÑ¢E †a†a†a†a†Q^ñÀ„Ë.», ºù曣c�Ÿù… Ã0 Ã0 Ã0 Ã0 Ã(¯¸í¶ÛåõÝ}÷ÝQØÃµ÷ì³Ï,h†a†a†a†aFyÄóÏ?ëë¡ç ºÿþûÃÂ… £°wíµ×,l†a†a†a†aFyÄ 7ÜÝzèxƒÈɽ뮻Ú\{÷ÜsOÁ †a†a†a†a†a¬Ú¸ï¾û¢¨‡Ž÷ç?ÿ¹EØÃµ÷Ç?þ1 {]tQ =7¿¢a†a†a†a†a«&h|›Œy·ÜrKù=øàƒQØã¬|{Ä5×\cÍ=Ã0 Ã0 Ã0 Ã0 ÃX…AM½ë®»®Í�wýõ×G‘=/ {¸ööxç ]xá…1n¼ñÆpï½÷†'žx"¼þúë7 Ã0 Ã0 Ã0 Ã0 £4ñÆo„'Ÿ|2êt7ÝtS›NÇÏ›o¾9>ŽŽ‡ž7衇Š¿$×O’£{õÕWÇ•.¸à‚pþùç‡óÎ;¯-Î9çœ.ÅÙgŸ]vqæ™g]Œ3Î8£$ñ‡?ü¡ìâôÓO7º§�vZUÇ©§žZvqÊ)§]ˆ“O>Ù0 Ã0Ê:ò×®bqÌ1ÇÄÈ?>�"/Ô›Èßëu'=ôÐðÃþ0vØa]Žï|ç;á�C ³fÏ ³�?!œ|2÷(}§œÂ½bßÅñsNl‹ü¸ ¯#?^+‡È�kË!òcv£ãÈkAåyͬ£Èêoèqèrès ,úÓŸÚD=t¼6a/¥ã,€C�&wÜqG´÷ÑB»_Úð¹çž[ðÂ}ù¤§qÖYg•]äwÀj‹üɨ"ÒîMä/JÕù£ï#ƒÚ›Èß8}ù�a†Ñ‘?'WJT²°—¿ïèiäï…VU(ìU�°—û•CäÇÈÕy}£\"¯õ4òÚT_z[ÒÞÐáÐã.\n¿ýö¨Ó¡×e…=ô¼AADDDDDDDDD*Žÿ1;qôº’eóIEND®B`‚Fastmolwidget-version-0.5.1/pyproject.toml000066400000000000000000000026051516714232100207320ustar00rootroot00000000000000[project] name = "fastmolwidget" version = "0.5.1" description = "A PyQt widget to display crystal structures" readme = "README.md" license = { file = "LICENSE" } authors = [ { name = "Daniel Kratzert", email = "dkratzert@gmx.de" } ] requires-python = ">=3.12" keywords = ["chemistry", "crystallography", "qt", "widget", "molecule"] classifiers = [ "Development Status :: 4 - Beta", "License :: OSI Approved :: MIT License", "Intended Audience :: Science/Research", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.12", "Programming Language :: Python :: 3.13", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Software Development :: User Interfaces", ] dependencies = [ "gemmi>=0.7.5", "numpy>=2.2.0", "qtpy>=2.4.3", "shelxfile>=22", ] [project.optional-dependencies] pyside6 = [ "pyside6-essentials>=6.11.0", ] pyqt6 = [ "pyqt6>=6.9.0", ] [project.urls] Homepage = "https://github.com/dkratzert/Fastmolwidget" Repository = "https://github.com/dkratzert/Fastmolwidget" Issues = "https://github.com/dkratzert/Fastmolwidget/issues" [dependency-groups] dev = [ "pytest", "ruff", "ty", "pyside6-stubs", ] doc = [ "sphinx>=8.1.3", "sphinx-rtd-theme", ] [project.scripts] fastmolwidget = "fastmolwidget:main" [build-system] requires = ["uv_build>=0.11.6,<0.12.0"] build-backend = "uv_build" Fastmolwidget-version-0.5.1/src/000077500000000000000000000000001516714232100166025ustar00rootroot00000000000000Fastmolwidget-version-0.5.1/src/fastmolwidget/000077500000000000000000000000001516714232100214535ustar00rootroot00000000000000Fastmolwidget-version-0.5.1/src/fastmolwidget/__init__.py000066400000000000000000000004461516714232100235700ustar00rootroot00000000000000from fastmolwidget.viewer_widget import MoleculeViewerWidget from fastmolwidget.molecule2D import MoleculeWidget from fastmolwidget.loader import MoleculeLoader __all__ = ["MoleculeViewerWidget", "MoleculeWidget", "MoleculeLoader"] def main() -> None: print("Hello from fastmolwidget!") Fastmolwidget-version-0.5.1/src/fastmolwidget/atoms.py000066400000000000000000000443461516714232100231630ustar00rootroot00000000000000# ---------------------------------------------------------------------------- # "THE BEER-WARE LICENSE" (Revision 42): # Daniel Kratzert wrote this file. As long as you retain # this notice you can do whatever you want with this stuff. If we meet some day, # and you think this stuff is worth it, you can buy me a beer in return. # ---------------------------------------------------------------------------- import re num2element = { 0 : 'n', 1 : 'H', 2 : 'He', 3 : 'Li', 4 : 'Be', 5 : 'B', 6 : 'C', 7 : 'N', 8 : 'O', 9 : 'F', 10 : 'Ne', 11 : 'Na', 12 : 'Mg', 13 : 'Al', 14 : 'Si', 15 : 'P', 16 : 'S', 17 : 'Cl', 18 : 'Ar', 19 : 'K', 20 : 'Ca', 21 : 'Sc', 22 : 'Ti', 23 : 'V', 24 : 'Cr', 25 : 'Mn', 26 : 'Fe', 27 : 'Co', 28 : 'Ni', 29 : 'Cu', 30 : 'Zn', 31 : 'Ga', 32 : 'Ge', 33 : 'As', 34 : 'Se', 35 : 'Br', 36 : 'Kr', 37 : 'Rb', 38 : 'Sr', 39 : 'Y', 40 : 'Zr', 41 : 'Nb', 42 : 'Mo', 43 : 'Tc', 44 : 'Ru', 45 : 'Rh', 46 : 'Pd', 47 : 'Ag', 48 : 'Cd', 49 : 'In', 50 : 'Sn', 51 : 'Sb', 52 : 'Te', 53 : 'I', 54 : 'Xe', 55 : 'Cs', 56 : 'Ba', 57 : 'La', 58 : 'Ce', 59 : 'Pr', 60 : 'Nd', 61 : 'Pm', 62 : 'Sm', 63 : 'Eu', 64 : 'Gd', 65 : 'Tb', 66 : 'Dy', 67 : 'Ho', 68 : 'Er', 69 : 'Tm', 70 : 'Yb', 71 : 'Lu', 72 : 'Hf', 73 : 'Ta', 74 : 'W', 75 : 'Re', 76 : 'Os', 77 : 'Ir', 78 : 'Pt', 79 : 'Au', 80 : 'Hg', 81 : 'Tl', 82 : 'Pb', 83 : 'Bi', 84 : 'Po', 85 : 'At', 86 : 'Rn', 87 : 'Fr', 88 : 'Ra', 89 : 'Ac', 90 : 'Th', 91 : 'Pa', 92 : 'U', 93 : 'Np', 94 : 'Pu', 95 : 'Am', 96 : 'Cm', 97 : 'Bk', 98 : 'Cf', 99 : 'Es', 100: 'Fm', 101: 'Md', 102: 'No', 103: 'Lr', 104: 'Rf', 105: 'Db', 106: 'Sg', 107: 'Bh', 108: 'Hs', 109: 'Mt', 110: 'Ds', 111: 'Rg', 112: 'Cn', 114: 'Uuq', 116: 'Uuh' } num2rgb = { 1 : (1.0, 1.0, 1.0), 2 : (1.0, 1.0, 1.0), 3 : (0.8, 0.50196, 1.0), 4 : (0.78824, 0.83529, 0.91373), 5 : (1.0, 0.7098, 0.7098), 6 : (0.47451, 0.47451, 0.47451), 7 : (0.18824, 0.31373, 0.97255), 8 : (1.0, 0.05098, 0.05098), 9 : (0.56471, 0.87843, 0.00392), 10: (0.70196, 0.8902, 0.96078), 11: (0.67059, 0.36078, 0.94902), 12: (0.73333, 0.78039, 0.85882), 13: (0.74902, 0.65098, 0.65098), 14: (0.94118, 0.78431, 0.62745), 15: (1.0, 0.50196, 0.0), 16: (0.93333, 0.93333, 0.17255), 17: (0.2549, 0.6, 0.2549), 18: (0.50196, 0.81961, 0.8902), 19: (0.56078, 0.25098, 0.83137), 20: (0.73333, 0.78039, 0.85882), 21: (0.90196, 0.90196, 0.90196), 22: (0.74902, 0.76078, 0.78039), 23: (0.65098, 0.65098, 0.67059), 24: (0.54118, 0.6, 0.78039), 25: (0.61176, 0.47843, 0.78039), 26: (0.87843, 0.4, 0.2), 27: (0.94118, 0.56471, 0.62745), 28: (0.31373, 0.81569, 0.31373), 29: (0.78431, 0.50196, 0.2), 30: (0.4902, 0.50196, 0.6902), 31: (0.76078, 0.56078, 0.56078), 32: (0.4, 0.56078, 0.56078), 33: (0.74118, 0.50196, 0.8902), 34: (1.0, 0.63137, 0.0), 35: (0.65098, 0.16078, 0.16078), 36: (0.36078, 0.72157, 0.81961), 37: (0.43922, 0.18039, 0.6902), 38: (0.73333, 0.78039, 0.85882), 39: (0.58039, 1.0, 1.0), 40: (0.58039, 0.87843, 0.87843), 41: (0.45098, 0.76078, 0.78824), 42: (0.32941, 0.7098, 0.7098), 43: (0.23137, 0.61961, 0.61961), 44: (0.14118, 0.56078, 0.56078), 45: (0.03922, 0.4902, 0.54902), 46: (0.0, 0.41176, 0.52157), 47: (0.75294, 0.75294, 0.75294), 48: (1.0, 0.85098, 0.56078), 49: (0.65098, 0.45882, 0.45098), 50: (0.4, 0.50196, 0.50196), 51: (0.61961, 0.38824, 0.7098), 52: (0.83137, 0.47843, 0.0), 53: (0.58039, 0.0, 0.58039), 54: (0.25882, 0.61961, 0.6902), 55: (0.34118, 0.0902, 0.56078), 56: (0.73333, 0.78039, 0.85882), 57: (0.85098, 1.0, 1.0), 58: (0.85098, 1.0, 1.0), 59: (0.85098, 1.0, 1.0), 60: (0.85098, 1.0, 1.0), 61: (0.85098, 1.0, 1.0), 62: (0.85098, 1.0, 1.0), 63: (0.85098, 1.0, 1.0), 64: (0.85098, 1.0, 1.0), 65: (0.85098, 1.0, 1.0), 66: (0.85098, 1.0, 1.0), 67: (0.85098, 1.0, 1.0), 68: (0.85098, 1.0, 1.0), 69: (0.85098, 1.0, 1.0), 70: (0.85098, 1.0, 1.0), 71: (0.85098, 1.0, 1.0), 72: (0.85098, 1.0, 1.0), 73: (0.85098, 1.0, 1.0), 74: (0.85098, 1.0, 1.0), 75: (0.85098, 1.0, 1.0), 76: (0.85098, 1.0, 1.0), 77: (0.85098, 1.0, 1.0), 78: (0.85098, 1.0, 1.0), 79: (0.85098, 1.0, 1.0), 80: (0.85098, 1.0, 1.0), 81: (0.85098, 1.0, 1.0), 82: (0.85098, 1.0, 1.0), 83: (0.85098, 1.0, 1.0), 84: (0.85098, 1.0, 1.0), 85: (0.85098, 1.0, 1.0), 86: (0.85098, 1.0, 1.0), 87: (0.85098, 1.0, 1.0), 88: (0.85098, 1.0, 1.0), 89: (0.85098, 1.0, 1.0), 90: (0.85098, 1.0, 1.0), 91: (0.85098, 1.0, 1.0), 92: (0.85098, 1.0, 1.0), 93: (0.85098, 1.0, 1.0), 94: (0.85098, 1.0, 1.0), 95: (0.85098, 1.0, 1.0), 96: (0.85098, 1.0, 1.0), 97: (0.85098, 1.0, 1.0), 98: (0.85098, 1.0, 1.0), } element2rgb = { "H" : (1.0, 1.0, 1.0), "He": (1.0, 1.0, 1.0), "Li": (0.8, 0.50196, 1.0), "Be": (0.78824, 0.83529, 0.91373), "B" : (1.0, 0.7098, 0.7098), "C" : (0.47451, 0.47451, 0.47451), "N" : (0.18824, 0.31373, 0.97255), "O" : (1.0, 0.05098, 0.05098), "F" : (0.56471, 0.87843, 0.00392), "Ne": (0.70196, 0.8902, 0.96078), "Na": (0.67059, 0.36078, 0.94902), "Mg": (0.73333, 0.78039, 0.85882), "Al": (0.74902, 0.65098, 0.65098), "Si": (0.94118, 0.78431, 0.62745), "P" : (1.0, 0.50196, 0.0), "S" : (0.93333, 0.93333, 0.17255), "Cl": (0.2549, 0.6, 0.2549), "Ar": (0.50196, 0.81961, 0.8902), "K" : (0.56078, 0.25098, 0.83137), "Ca": (0.73333, 0.78039, 0.85882), "Sc": (0.90196, 0.90196, 0.90196), "Ti": (0.74902, 0.76078, 0.78039), "V" : (0.65098, 0.65098, 0.67059), "Cr": (0.54118, 0.6, 0.78039), "Mn": (0.61176, 0.47843, 0.78039), "Fe": (0.87843, 0.4, 0.2), "Co": (0.94118, 0.56471, 0.62745), "Ni": (0.31373, 0.81569, 0.31373), "Cu": (0.78431, 0.50196, 0.2), "Zn": (0.4902, 0.50196, 0.6902), "Ga": (0.76078, 0.56078, 0.56078), "Ge": (0.4, 0.56078, 0.56078), "As": (0.74118, 0.50196, 0.8902), "Se": (1.0, 0.63137, 0.0), "Br": (0.65098, 0.16078, 0.16078), "Kr": (0.36078, 0.72157, 0.81961), "Rb": (0.43922, 0.18039, 0.6902), "Sr": (0.73333, 0.78039, 0.85882), "Y" : (0.58039, 1.0, 1.0), "Zr": (0.58039, 0.87843, 0.87843), "Nb": (0.45098, 0.76078, 0.78824), "Mo": (0.32941, 0.7098, 0.7098), "Tc": (0.23137, 0.61961, 0.61961), "Ru": (0.14118, 0.56078, 0.56078), "Rh": (0.03922, 0.4902, 0.54902), "Pd": (0.0, 0.41176, 0.52157), "Ag": (0.75294, 0.75294, 0.75294), "Cd": (1.0, 0.85098, 0.56078), "In": (0.65098, 0.45882, 0.45098), "Sn": (0.4, 0.50196, 0.50196), "Sb": (0.61961, 0.38824, 0.7098), "Te": (0.83137, 0.47843, 0.0), "I" : (0.58039, 0.0, 0.58039), "Xe": (0.25882, 0.61961, 0.6902), "Cs": (0.34118, 0.0902, 0.56078), "Ba": (0.73333, 0.78039, 0.85882), "La": (0.85098, 1.0, 1.0), "Ce": (0.85098, 1.0, 1.0), "Pr": (0.85098, 1.0, 1.0), "Nd": (0.85098, 1.0, 1.0), "Pm": (0.85098, 1.0, 1.0), "Sm": (0.85098, 1.0, 1.0), "Eu": (0.85098, 1.0, 1.0), "Gd": (0.85098, 1.0, 1.0), "Tb": (0.85098, 1.0, 1.0), "Dy": (0.85098, 1.0, 1.0), "Ho": (0.85098, 1.0, 1.0), "Er": (0.85098, 1.0, 1.0), "Tm": (0.85098, 1.0, 1.0), "Yb": (0.85098, 1.0, 1.0), "Lu": (0.85098, 1.0, 1.0), "Hf": (0.85098, 1.0, 1.0), "Ta": (0.85098, 1.0, 1.0), "W" : (0.85098, 1.0, 1.0), "Re": (0.85098, 1.0, 1.0), "Os": (0.85098, 1.0, 1.0), "Ir": (0.85098, 1.0, 1.0), "Pt": (0.85098, 1.0, 1.0), "Au": (0.85098, 1.0, 1.0), "Hg": (0.85098, 1.0, 1.0), "Tl": (0.85098, 1.0, 1.0), "Pb": (0.85098, 1.0, 1.0), "Bi": (0.85098, 1.0, 1.0), "Po": (0.85098, 1.0, 1.0), "At": (0.85098, 1.0, 1.0), "Rn": (0.85098, 1.0, 1.0), "Fr": (0.85098, 1.0, 1.0), "Ra": (0.85098, 1.0, 1.0), "Ac": (0.85098, 1.0, 1.0), "Th": (0.85098, 1.0, 1.0), "Pa": (0.85098, 1.0, 1.0), "U" : (0.85098, 1.0, 1.0), "Np": (0.85098, 1.0, 1.0), "Pu": (0.85098, 1.0, 1.0), "Am": (0.85098, 1.0, 1.0), "Cm": (0.85098, 1.0, 1.0), "Bk": (0.85098, 1.0, 1.0), "Cf": (0.85098, 1.0, 1.0), "D" : (0.88627, 0.90196, 0.90196), } element2num = { 'H' : 1, 'He': 2, 'Li': 3, 'Be': 4, 'B' : 5, 'C' : 6, 'N' : 7, 'O' : 8, 'F' : 9, 'Ne': 10, 'Na': 11, 'Mg': 12, 'Al': 13, 'Si': 14, 'P' : 15, 'S' : 16, 'Cl': 17, 'Ar': 18, 'K' : 19, 'Ca': 20, 'Sc': 21, 'Ti': 22, 'V' : 23, 'Cr': 24, 'Mn': 25, 'Fe': 26, 'Co': 27, 'Ni': 28, 'Cu': 29, 'Zn': 30, 'Ga': 31, 'Ge': 32, 'As': 33, 'Se': 34, 'Br': 35, 'Kr': 36, 'Rb': 37, 'Sr': 38, 'Y' : 39, 'Zr': 40, 'Nb': 41, 'Mo': 42, 'Tc': 43, 'Ru': 44, 'Rh': 45, 'Pd': 46, 'Ag': 47, 'Cd': 48, 'In': 49, 'Sn': 50, 'Sb': 51, 'Te': 52, 'I' : 53, 'Xe': 54, 'Cs': 55, 'Ba': 56, 'La': 57, 'Ce': 58, 'Pr': 59, 'Nd': 60, 'Pm': 61, 'Sm': 62, 'Eu': 63, 'Gd': 64, 'Tb': 65, 'Dy': 66, 'Ho': 67, 'Er': 68, 'Tm': 69, 'Yb': 70, 'Lu': 71, 'Hf': 72, 'Ta': 73, 'W' : 74, 'Re': 75, 'Os': 76, 'Ir': 77, 'Pt': 78, 'Au': 79, 'Hg': 80, 'Tl': 81, 'Pb': 82, 'Bi': 83, 'Po': 84, 'At': 85, 'Rn': 86, 'Fr': 87, 'Ra': 88, 'Ac': 89, 'Th': 90, 'Pa': 91, 'U' : 92, 'Np': 93, 'Pu': 94, 'Am': 95, 'Cm': 96, 'Bk': 97, 'Cf': 98, 'D' : 1, } """ '#FF1493'; "#FFFFFF"; "#e2e6e6"; """ element2color = { 'H' : "#FFFFFF", 'He': "#FFFFFF", 'Li': "#CC80FF", 'Be': "#c9d5e9", 'B' : "#FFB5B5", 'C' : "#797979", 'N' : "#3050F8", 'O' : "#FF0D0D", 'F' : "#90e001", 'Ne': "#B3E3F5", 'Na': "#AB5CF2", 'Mg': "#bbc7db", 'Al': "#BFA6A6", 'Si': "#F0C8A0", 'P' : "#FF8000", 'S' : "#eeee2c", 'Cl': "#419941", 'Ar': "#80D1E3", 'K' : "#8F40D4", 'Ca': "#bbc7db", 'Sc': "#E6E6E6", 'Ti': "#BFC2C7", 'V' : "#A6A6AB", 'Cr': "#8A99C7", 'Mn': "#9C7AC7", 'Fe': "#E06633", 'Co': "#F090A0", 'Ni': "#50D050", 'Cu': "#C88033", 'Zn': "#7D80B0", 'Ga': "#C28F8F", 'Ge': "#668F8F", 'As': "#BD80E3", 'Se': "#FFA100", 'Br': "#A62929", 'Kr': "#5CB8D1", 'Rb': "#702EB0", 'Sr': "#bbc7db", 'Y' : "#94FFFF", 'Zr': "#94E0E0", 'Nb': "#73C2C9", 'Mo': "#54B5B5", 'Tc': "#3B9E9E", 'Ru': "#248F8F", 'Rh': "#0A7D8C", 'Pd': "#006985", 'Ag': "#C0C0C0", 'Cd': "#FFD98F", 'In': "#A67573", 'Sn': "#668080", 'Sb': "#9E63B5", 'Te': "#D47A00", 'I' : "#940094", 'Xe': "#429EB0", 'Cs': "#57178F", 'Ba': "#bbc7db", 'La': "#d9ffff", 'Ce': "#d9ffff", 'Pr': "#d9ffff", 'Nd': "#d9ffff", 'Pm': "#d9ffff", 'Sm': "#d9ffff", 'Eu': "#d9ffff", 'Gd': "#d9ffff", 'Tb': "#d9ffff", 'Dy': "#d9ffff", 'Ho': "#d9ffff", 'Er': "#d9ffff", 'Tm': "#d9ffff", 'Yb': "#d9ffff", 'Lu': "#d9ffff", 'Hf': "#d9ffff", 'Ta': "#d9ffff", 'W' : "#d9ffff", 'Re': "#d9ffff", 'Os': "#d9ffff", 'Ir': "#d9ffff", 'Pt': "#d9ffff", 'Au': "#d9ffff", 'Hg': "#d9ffff", 'Tl': "#d9ffff", 'Pb': "#d9ffff", 'Bi': "#d9ffff", 'Po': "#d9ffff", 'At': "#d9ffff", 'Rn': "#d9ffff", 'Fr': "#d9ffff", 'Ra': "#d9ffff", 'Ac': "#d9ffff", 'Th': "#d9ffff", 'Pa': "#d9ffff", 'U' : "#d9ffff", 'Np': "#d9ffff", 'Pu': "#d9ffff", 'Am': "#d9ffff", 'Cm': "#d9ffff", 'Bk': "#d9ffff", 'Cf': "#d9ffff", 'D' : "#e2e6e6", } atoms = ('H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'D') sorted_atoms = ('C', 'D', 'H', 'N', 'O', 'Cl', 'Br', 'I', 'F', 'S', 'P', 'Ac', 'Ag', 'Al', 'Am', 'Ar', 'As', 'At', 'Au', 'B', 'Ba', 'Be', 'Bi', 'Bk', 'Ca', 'Cd', 'Ce', 'Cf', 'Cm', 'Co', 'Cr', 'Cs', 'Cu', 'Dy', 'Er', 'Eu', 'Fe', 'Fr', 'Ga', 'Gd', 'Ge', 'He', 'Hf', 'Hg', 'Ho', 'In', 'Ir', 'K', 'Kr', 'La', 'Li', 'Lu', 'Mg', 'Mn', 'Mo', 'Na', 'Nb', 'Nd', 'Ne', 'Ni', 'Np', 'Os', 'Pa', 'Pb', 'Pd', 'Pm', 'Po', 'Pr', 'Pt', 'Pu', 'Ra', 'Rb', 'Re', 'Rh', 'Rn', 'Ru', 'Sb', 'Sc', 'Se', 'Si', 'Sm', 'Sn', 'Sr', 'Ta', 'Tb', 'Tc', 'Te', 'Th', 'Ti', 'Tl', 'Tm', 'U', 'V', 'W', 'Xe', 'Y', 'Yb', 'Zn', 'Zr') num2covradius = { 0 : 0.74, 1 : 0.50, 2 : 0.50, 3 : 1.23, 4 : 0.9, 5 : 0.82, 6 : 0.77, 7 : 0.75, 8 : 0.73, 9 : 0.72, 10: 0.71, 11: 1.54, 12: 1.36, 13: 1.18, 14: 1.11, 15: 1.06, 16: 1.02, 17: 0.99, 18: 0.98, 19: 2.03, 20: 1.74, 21: 1.44, 22: 1.32, 23: 1.22, 24: 1.18, 25: 1.17, 26: 1.17, 27: 1.16, 28: 1.15, 29: 1.17, 30: 1.25, 31: 1.26, 32: 1.22, 33: 1.2, 34: 1.16, 35: 1.14, 36: 1.12, 37: 2.16, 38: 1.91, 39: 1.62, 40: 1.45, 41: 1.34, 42: 1.3, 43: 1.27, 44: 1.25, 45: 1.25, 46: 1.28, 47: 1.34, 48: 1.48, 49: 1.44, 50: 1.41, 51: 1.4, 52: 1.36, 53: 1.33, 54: 1.31, 55: 2.35, 56: 1.98, 57: 1.69, 58: 1.65, 59: 1.65, 60: 1.64, 61: 1.63, 62: 1.62, 63: 1.85, 64: 1.61, 65: 1.59, 66: 1.59, 67: 1.58, 68: 1.57, 69: 1.56, 70: 1.74, 71: 1.56, 72: 1.44, 73: 1.34, 74: 1.3, 75: 1.28, 76: 1.26, 77: 1.27, 78: 1.3, 79: 1.34, 80: 1.49, 81: 1.48, 82: 1.47, 83: 1.46, 84: 1.46, 85: 1.45, 86: 1.0, 87: 1.0, 88: 1.0, 89: 1.88, 90: 1.65, 91: 1.61, 92: 1.42, 93: 1.30, 94: 1.51, 95: 1.82, 96: 1.20, 97: 1.20, 98: 1.20, 99: 1.20 } element2cov = { 'H' : 0.50, 'He': 0.50, 'Li': 1.23, 'Be': 0.9, 'B' : 0.82, 'C' : 0.77, 'N' : 0.75, 'O' : 0.73, 'F' : 0.72, 'Ne': 0.71, 'Na': 1.54, 'Mg': 1.36, 'Al': 1.18, 'Si': 1.11, 'P' : 1.06, 'S' : 1.02, 'Cl': 0.99, 'Ar': 0.98, 'K' : 2.03, 'Ca': 1.74, 'Sc': 1.44, 'Ti': 1.32, 'V' : 1.22, 'Cr': 1.18, 'Mn': 1.17, 'Fe': 1.17, 'Co': 1.16, 'Ni': 1.15, 'Cu': 1.17, 'Zn': 1.25, 'Ga': 1.26, 'Ge': 1.22, 'As': 1.2, 'Se': 1.16, 'Br': 1.14, 'Kr': 1.12, 'Rb': 2.16, 'Sr': 1.91, 'Y' : 1.62, 'Zr': 1.45, 'Nb': 1.34, 'Mo': 1.3, 'Tc': 1.27, 'Ru': 1.25, 'Rh': 1.25, 'Pd': 1.28, 'Ag': 1.34, 'Cd': 1.48, 'In': 1.44, 'Sn': 1.41, 'Sb': 1.4, 'Te': 1.36, 'I' : 1.33, 'Xe': 1.31, 'Cs': 2.35, 'Ba': 1.98, 'La': 1.69, 'Ce': 1.65, 'Pr': 1.65, 'Nd': 1.64, 'Pm': 1.63, 'Sm': 1.62, 'Eu': 1.85, 'Gd': 1.61, 'Tb': 1.59, 'Dy': 1.59, 'Ho': 1.58, 'Er': 1.57, 'Tm': 1.56, 'Yb': 1.74, 'Lu': 1.56, 'Hf': 1.44, 'Ta': 1.34, 'W' : 1.3, 'Re': 1.28, 'Os': 1.26, 'Ir': 1.27, 'Pt': 1.3, 'Au': 1.34, 'Hg': 1.49, 'Tl': 1.48, 'Pb': 1.47, 'Bi': 1.46, 'Po': 1.46, 'At': 1.45, 'Rn': 1.0, 'Fr': 1.0, 'Ra': 1.0, 'Ac': 1.88, 'Th': 1.65, 'Pa': 1.61, 'U' : 1.42, 'Np': 1.30, 'Pu': 1.51, 'Am': 1.82, 'Cm': 1.20, 'Bk': 1.20, 'Cf': 1.20, 'D' : 0.5, } def get_element_color(element: str) -> str: """ Retruns RGB color code in Hex for the element. """ return element2color.get(element.capitalize()) def get_radius(atomic_number: int) -> float: """ Get the covalent radius in pm for the element. """ return num2covradius[atomic_number] def get_radius_from_element(element: str) -> float: """ Returns the radius of an atom by its element name. """ return element2cov[element.capitalize()] def get_atomic_number(element: str) -> int: """ returns the atomic number from the element symbol """ return element2num[element] def get_element(atomic_number: int) -> str: """ returns the element symbol from the atomic number """ return num2element[atomic_number] def get_atomlabel(input_atom: str) -> str: """ converts an atom name like C12 to the element symbol C. """ atom = '' for x in input_atom: # iterate over characters in i if re.match(r'^[A-Za-z#]', x): # Alphabet and "#" as allowed characters in names atom = atom + x.upper() # add characters to atoms until numbers occur else: # now we have atoms like C, Ca, but also Caaa break try: if atom[0:2].capitalize() in atoms: # fixes names like Caaa to be just Ca return atom[0:2].capitalize() # atoms first, search for all two-letter atoms elif atom[0].upper() in atoms: return atom[0] # then for all one-letter atoms else: # print('*** {} is not a valid atom!! ***'.format(atom)) raise KeyError except IndexError: # print('*** {} is not a valid atom! ***'.format(atom)) raise KeyError if __name__ == '__main__': import doctest failed, attempted = doctest.testmod() # verbose=True) if failed == 0: print(f'passed all {attempted} tests!') else: print(f'{failed} of {attempted} tests failed') Fastmolwidget-version-0.5.1/src/fastmolwidget/cif/000077500000000000000000000000001516714232100222145ustar00rootroot00000000000000Fastmolwidget-version-0.5.1/src/fastmolwidget/cif/__init__.py000066400000000000000000000000001516714232100243130ustar00rootroot00000000000000Fastmolwidget-version-0.5.1/src/fastmolwidget/cif/cif_file_io.py000066400000000000000000001016561516714232100250260ustar00rootroot00000000000000# ---------------------------------------------------------------------------- # "THE BEER-WARE LICENSE" (Revision 42): # dkratzert@gmx.de> wrote this file. As long as you retain # this notice you can do whatever you want with this stuff. If we meet some day, # and you think this stuff is worth it, you can buy me a beer in return. # Dr. Daniel Kratzert # ---------------------------------------------------------------------------- import os import re from collections import namedtuple from collections.abc import Generator from contextlib import suppress from pathlib import Path from typing import Any, Generator import gemmi from fastmolwidget.atoms import atoms from fastmolwidget.tools import grouper, isnumeric if hasattr(gemmi, 'set_leak_warnings'): gemmi.set_leak_warnings(False) from gemmi.cif import as_string, Document, Loop, quote adp = namedtuple('adp', ('label', 'U11', 'U22', 'U33', 'U23', 'U13', 'U12')) class GemmiError(Exception): pass class CifReader: """ This class holds the content of a cif file, independent of the file parser used. """ def __init__(self, file: Path | str, new_block: str = ''): """ Args: file: CIF file to open new_block: Create a new block (new file) if a name is given. Otherwise, just the existing document is opened. """ self.chars_ok = True self._abs_hkl_details: dict[str, str] = {} if isinstance(file, str): self.fileobj = Path(file) elif isinstance(file, Path): self.fileobj = file else: raise TypeError('The file parameter must be string or Path object.') self.current_block = '' # I do this in small steps instead of gemmi.cif.read_file() in order to # leave out the check_for_missing_values. This way, gemmi reads cif files even # with missing values. if new_block: self.doc: Document = gemmi.cif.Document() self.doc.add_new_block(new_block) else: try: self.doc = self.read_file(self.fileobj) except Exception as e: raise raise GemmiError(e) # Starting with first block, but can use others with subsequent self._onload(): self.block: gemmi.cif.Block = self.doc[0] self._on_load() @property def path_base(self) -> Path: """ The absolute path of the current file without file name: /foo/bar/baz """ return Path(self.doc.source).resolve().parent @property def filename(self) -> str: """ The name of the current file without path: foo.cif """ return Path(self.doc.source).name or self.fileobj.name def get_line_numbers_of_bad_characters(self, filepath: Path): line_numbers = [] for num, line in enumerate(filepath.read_bytes().splitlines(keepends=True)): try: line.decode('ascii') except UnicodeDecodeError: line_numbers.append(num) return line_numbers @property def is_multi_cif(self) -> bool: return True if len(self.doc) > 1 else False def load_this_block(self, index: int) -> None: self.block = self.doc[index] self.current_block = self.block.name self._on_load() def load_block_by_name(self, blockname: str) -> None: self.block = self.doc.find_block(blockname) self.current_block = self.block.name self._on_load() def delete_block(self, index: int) -> None: del self.doc[index] self.block: gemmi.cif.Block = self.doc[0] def _on_load(self) -> None: # will not ok with non-ascii characters in the res file: self.chars_ok = True try: self.doc.check_for_duplicates() except RuntimeError as e: raise GemmiError(e) self.atomic_struct: gemmi.SmallStructure = gemmi.make_small_structure_from_block(self.block) # A dictionary to convert Atom names like 'C1_2' or 'Ga3' into Element names like 'C' or 'Ga' self._name2elements = dict(zip([x.upper() for x in self.block.find_loop('_atom_site_label')], [y.upper() for y in self.block.find_loop('_atom_site_type_symbol')], strict=False)) def read_file(self, path: Path) -> gemmi.cif.Document: """ Reads a cif file and returns a gemmi document object. """ doc = gemmi.cif.Document() doc.source = str(path.resolve()) doc.parse_file(str(path.resolve())) return doc def read_string(self, cif_string: str) -> gemmi.cif.Document: """ Reads a cif file from a string and returns a gemmi cif docment. :param cif_string: cif as string :return: gemmi document """ doc = gemmi.cif.Document() doc.parse_string(cif_string) return doc def cif_as_string(self, without_hkl=False) -> str: opt = gemmi.cif.WriteOptions() opt.align_pairs = 33 if without_hkl: # return a copy, do not delete hkl from original: doc = gemmi.cif.Document() doc.parse_string(self.doc.as_string(options=opt)) for block in doc: if block.find_pair_item('_shelx_hkl_file'): block.find_pair_item('_shelx_hkl_file').erase() if block.find_pair_item('_shelx_fcf_file'): block.find_pair_item('_shelx_fcf_file').erase() return doc.as_string(options=opt) else: return self.doc.as_string(options=opt) def __getitem__(self, item: str) -> str: """ This method returns an empty string when the item value is '?' """ if value := self.block.find_value(item): return as_string(value) else: return '' def __setitem__(self, key: str, value: str) -> None: """Set a key value pair of the current block. Values are automatically encoded from utf-8 and delimited. """ self.set_pair_delimited(key, value) def __delitem__(self, key: str) -> None: with suppress(AttributeError): self.block.find_pair_item(key).erase() def __contains__(self, item) -> bool: return bool(self.__getitem__(item)) def __str__(self) -> str: return (f"CIF file: {self.fileobj.resolve()!s}\n" f"{len(self.doc)} Block(s): {', '.join([x.name for x in self.doc])}\n" f"Contains SHELX res file: {True if self.res_file_data else False}\n" f"Has {self.natoms()} atoms" f", {self.nbonds()} bonds" f", {self.nangles()} angles") def file_is_there_and_writable(self) -> bool: return self.fileobj.exists() and self.fileobj.is_file() and os.access(self.fileobj, os.W_OK) def set_pair_delimited(self, key: str, txt: str): """ Converts special characters to their markup counterparts. """ # txt = utf8_to_str(txt) try: # bad hack to get the numbered values correct float(txt) self.block.set_pair(key, txt) except (TypeError, ValueError): # prevent _key '?' in cif: if txt == '?': self.block.set_pair(key, txt) else: self.block.set_pair(key, quote(txt)) def save(self, filename: Path | None = None) -> None: """ Saves the current cif file. It uses the '[basename]-finalcif.cif' suffix by default. :param filename: Name to save cif file to if the default is not sufficient. """ if self.is_empty(): print(f'DBG> CIF file {filename} is empty.') return if not self.is_writable(filename): raise PermissionError(f'Failed to open {filename.resolve()} for writing: Operation not permitted') print('Saving CIF to', Path(filename).resolve()) options = gemmi.cif.WriteOptions() options.prefer_pairs = False options.compact = False options.align_pairs = 33 options.align_loops = 15 options.misuse_hash = False self.doc.write_file(str(filename), options=options) def is_writable(self, filepath: Path | str) -> bool: filepath = Path(filepath) try: exist = filepath.exists() with open(filepath, 'wb+') as f: f.write(b'') if not exist: Path(filepath).unlink(missing_ok=True) return True except Exception: return False @property def res_file_data(self) -> str: try: if self['_shelx_res_file']: return self['_shelx_res_file'] elif self['_iucr_refine_instructions_details']: return self['_iucr_refine_instructions_details'] else: return '' except UnicodeDecodeError: # This is a fallback in case _shelx_res_file has non-ascii characters. print('File has non-ascii characters. Switching to compatible mode.') self.doc = self.read_string(self.fileobj.read_text(encoding='latin1', errors='ignore')) self.block = self.doc.sole_block() self.chars_ok = False return self.block.find_value('_shelx_res_file') @property def hkl_file(self) -> str: hkl_loop: Loop = self.get_loop('_diffrn_refln_index_h') if hkl_loop and hkl_loop.width() > 4: return self._hkl_from_cif_format(hkl_loop) else: # returns an empty string if no cif hkl was found: return self._hkl_from_shelx() def _hkl_from_cif_format(self, hkl_loop: Loop) -> str: hkl_list = [] format_string = '{:>4}{:>4}{:>4}{:>8}{:>8}' if hkl_loop.width() == 6: format_string = '{:>4}{:>4}{:>4}{:>8}{:>8}{:>4}' for line in grouper(hkl_loop.values, hkl_loop.width()): hkl_list.append(format_string.format(*line[:6])) return '\n'.join(hkl_list) def _hkl_from_shelx(self) -> str: try: if self['_shelx_hkl_file']: return self['_shelx_hkl_file'] elif self['_iucr_refine_reflections_details']: return self['_iucr_refine_reflections_details'] elif self['_xd_hkl_file']: return self['_xd_hkl_file'] else: return '' except Exception as e: print(f'No hkl data found in CIF!, {e}') return '' @property def fab_file(self): if self['_shelx_fab_file']: return self['_shelx_fab_file'] return '' @property def hkl_file_without_foot(self) -> str: """Returns a hkl file with no content after the 0 0 0 reflection""" zero_reflection_position = self._find_line_of_000(self.hkl_file) if zero_reflection_position: return '\n'.join(self.hkl_file.splitlines(keepends=False)[:zero_reflection_position + 1]) else: return self.hkl_file @staticmethod def _find_line_of_000(lines: str) -> int: pattern = re.compile(r'^\s+0\s+0\s+0\s+0.*') for num, line in enumerate(lines.splitlines(keepends=False)): found = pattern.match(line) if found and num > 0: return num return 0 def normal_search(self, hkl) -> int: pattern = re.compile(r'\s+0\s+0\s+0\s+0') found = pattern.search(hkl) if found: zero_reflection_position = found.start() else: zero_reflection_position = 0 return zero_reflection_position def reversed_search(self, hkl_splitted: list[str]) -> int: pattern = re.compile(r'\s+0\s+0\s+0\s+0') zero_reflection_position = 0 for num, line in enumerate(reversed(hkl_splitted)): found = pattern.search(line) if num > 500: # A longer footer is not realistic break if found: zero_reflection_position = len(hkl_splitted) - num return zero_reflection_position def is_empty(self) -> bool: """ Checks if the currebt CIF contains data, but this works only for single-CIFs! """ if len(self.doc) < 2 and len(self.keys()) + len(self.loops) == 0: return True return False def keys(self) -> list[str]: """ Returns a plain list of keys that are really in this CIF. """ return [x.pair[0] for x in self.block if x.pair is not None] def values(self): """ Returns a plain list of keys that are really in this CIF. """ return [x.pair[1] for x in self.block if x.pair is not None] @property def loops(self) -> list[gemmi.cif.Loop]: """ Returns a list of loops contained in the current block. """ loops = [] for b in self.block: if b.loop: loops.append(b.loop) return loops def add_loop_to_cif(self, loop_tags: list[str], row_values: list[str] | tuple[str]) -> gemmi.cif.Loop: gemmi_loop = self.init_loop(loop_tags) for row in list(grouper(row_values, len(loop_tags))): gemmi_loop.add_row(row) return gemmi_loop def add_loop_from_columns(self, loop_tags: list[str], column_values: list[list[str]] | tuple[tuple[str]]) -> gemmi.cif.Loop: try: gemmi_loop = self.init_loop(loop_tags) gemmi_loop.set_all_values(column_values) except RuntimeError as err: raise Exception('Gemmi raised an exception') from err return gemmi_loop @property def n_loops(self) -> int: return len(self.loops) def get_loop(self, key_in_loop: str) -> gemmi.cif.Loop: return self.block.find_loop(key_in_loop).get_loop() def get_loop_column(self, key_in_loop: str) -> list: return [as_string(x) for x in self.block.find_loop(key_in_loop)] def init_loop(self, loop_keywords: list) -> gemmi.cif.Loop: return self.block.init_loop('', loop_keywords) @property def z_value(self) -> float: return self.atomic_struct.cell.volume / self.atomic_struct.cell.volume_per_image() def _spgr(self) -> gemmi.SpaceGroup: if self.symmops and self.symmops != ['']: symm_ops = self.symmops else: symm_ops = self.symmops_from_spgr return gemmi.find_spacegroup_by_ops(gemmi.GroupOps([gemmi.Op(o) for o in symm_ops])) @property def space_group(self) -> str: """ Returns the space group from the symmetry operators. spgr.short_name() gives the short name. """ try: return self._spgr().xhm() except (AttributeError, RuntimeError, ValueError): if self['_space_group_name_H-M_alt']: return gemmi.cif.as_string(self['_space_group_name_H-M_alt']) elif self['_symmetry_space_group_name_H-M']: return gemmi.cif.as_string(self['_symmetry_space_group_name_H-M']) else: return '' @property def symmops_from_spgr(self) -> list[str]: # _symmetry_space_group_name_Hall space_group = None if self['_space_group_name_H-M_alt']: space_group = self['_space_group_name_H-M_alt'] if self['_symmetry_space_group_name_H-M']: space_group = self['_symmetry_space_group_name_H-M'] if not space_group: return [] ops = [op.triplet() for op in gemmi.find_spacegroup_by_name(gemmi.cif.as_string(space_group)).operations()] return ops @property def spgr_number_from_symmops(self) -> int: return self._spgr().number @property def spgr_number(self) -> int: if self['_space_group_IT_number'] and isnumeric(self['_space_group_IT_number']): return int(self['_space_group_IT_number']) elif self['_symmetry_Int_Tables_number'] and isnumeric(self['_symmetry_Int_Tables_number']): return int(self['_symmetry_Int_Tables_number']) else: return self.spgr_number_from_symmops @property def crystal_system(self) -> str: if not self._spgr(): return '' return self._spgr().crystal_system_str() @property def hall_symbol(self) -> str: return self._spgr().hall @property def hkl_checksum_calcd(self) -> int: """ Calculates the shelx checksum for the hkl file content of a cif file. """ if self.hkl_file: return self.calc_checksum(self.hkl_file) else: return 0 @property def res_checksum_calcd(self) -> int: """ Calculates the shelx checksum for the res file content of a cif file. """ if self.res_file_data: return self.calc_checksum(self.res_file_data) return 0 @staticmethod def calc_checksum(input_str: str) -> int: """ Calculates the shelx checksum of a cif file. The original algorithm was posted by Berthold Stöger on the Bruker Users Mailing list. """ crc_sum = 0 try: bytes_str = input_str.encode('cp1250', 'ignore') except Exception: bytes_str = input_str.encode('ascii', 'ignore') for char in bytes_str: # print(char) if char > 32: # ascii 32 is space character crc_sum += char crc_sum %= 714025 crc_sum = crc_sum * 1366 + 150889 crc_sum %= 714025 crc_sum %= 100000 return crc_sum def rename_data_name(self, newname: str = ''): """ Renames data_ tags to the newname. Also _vrf tags are renamed accordingly. http://journals.iucr.org/services/cif/checking/checkfaq.html """ newname = ''.join([i for i in newname if i.isascii()]) self.block.name = newname for item in self.block: if item.pair is not None: key, value = item.pair if key.startswith('_vrf'): newkey = '_' + '_'.join(key.split('_')[1:3]) + '_' + newname self.block.find_pair_item(key).erase() self.block.set_pair(newkey, value) @property def symmops(self) -> list[str]: """ Reads the symmops from the cif file. """ xyz1 = self.block.find(["_symmetry_equiv_pos_as_xyz"]) # deprecated xyz2 = self.block.find(["_space_group_symop_operation_xyz"]) # New definition if xyz1: return [i.str(0) for i in xyz1] elif xyz2: return [i.str(0) for i in xyz2] else: return self.symmops_from_spgr @property def is_centrosymm(self) -> bool: """ Whether a structure is centrosymmetric or not. """ if not self.symmops or self.symmops == ['']: # Do not crash without symmops return False ops = gemmi.GroupOps([gemmi.Op(o) for o in self.symmops]) return ops.is_centrosymmetric() def atoms(self, without_h: bool = False) -> Generator: """ Atoms from the CIF where values are returned as string like in the CIF with esds. """ labels = self.block.find_loop('_atom_site_label') types = self.block.find_loop('_atom_site_type_symbol') or [atoms.get_atomlabel(x) for x in labels] x = self.block.find_loop('_atom_site_fract_x') y = self.block.find_loop('_atom_site_fract_y') z = self.block.find_loop('_atom_site_fract_z') part = self.block.find_loop('_atom_site_disorder_group') or ('0',) * len(labels) occ = self.block.find_loop('_atom_site_occupancy') or ('1.000000',) * len(labels) u_eq = self.block.find_loop('_atom_site_U_iso_or_equiv') or ('.',) * len(labels) atom = namedtuple('atom', ('label', 'type', 'x', 'y', 'z', 'part', 'occ', 'u_eq')) for label, type, x, y, z, part, occ, u_eq in zip(labels, types, x, y, z, part, occ, u_eq, strict=False): if without_h and self.ishydrogen(label): continue # 0 1 2 3 4 5 6 7 # yield label, type, x, y, z, part, occ, ueq yield atom(label=label, type=type, x=x, y=y, z=z, part=part, occ=occ, u_eq=u_eq) @property def atoms_fract(self) -> Generator: """Atoms with numbers as float values without esd.""" for at in self.atomic_struct.sites: yield [at.label, at.type_symbol, at.fract.x, at.fract.y, at.fract.z, at.disorder_group, at.occ, at.u_iso] @property def atoms_orth(self) -> Generator: atom = namedtuple('atom', ('label', 'type', 'x', 'y', 'z', 'part', 'occ', 'u_eq')) cell = self.atomic_struct.cell for at in self.atomic_struct.sites: x, y, z = at.orth(cell) yield atom(label=at.label, type=at.type_symbol, x=x, y=y, z=z, part=at.disorder_group, occ=at.occ, u_eq=at.u_iso) def displacement_parameters(self) -> Generator[adp, Any, None]: """ Yields the anisotropic displacement parameters. """ labels = self.block.find_loop('_atom_site_aniso_label') u11 = self.block.find_loop('_atom_site_aniso_U_11') u22 = self.block.find_loop('_atom_site_aniso_U_22') u33 = self.block.find_loop('_atom_site_aniso_U_33') u23 = self.block.find_loop('_atom_site_aniso_U_23') u13 = self.block.find_loop('_atom_site_aniso_U_13') u12 = self.block.find_loop('_atom_site_aniso_U_12') for label, u11, u22, u33, u23, u13, u12 in zip(labels, u11, u22, u33, u23, u13, u12, strict=True): yield adp(label=label, U11=u11, U22=u22, U33=u33, U12=u12, U13=u13, U23=u23) @property def hydrogen_atoms_present(self) -> bool: for at in self.atomic_struct.sites: if at.type_symbol in ('H', 'D'): return True return False @property def disorder_present(self) -> bool: for at in self.atomic_struct.sites: if at.disorder_group: return True return False @property def cell(self): c = self.atomic_struct.cell cell = namedtuple('cell', 'a, b, c, alpha, beta, gamma, volume') return cell(c.a, c.b, c.c, c.alpha, c.beta, c.gamma, c.volume) def ishydrogen(self, label: str) -> bool: """ Determines if an atom with the name 'label' is a hydrogen atom. """ hydrogen = ('H', 'D') if self._iselement(label) in hydrogen: return True else: return False def checksymm(self, symm): """Add translation of 555 to symmetry elements without translation""" if len(symm) == 1 and symm not in {'.', '?'}: symm = symm + '_555' return symm def bonds(self, without_h: bool = False) -> Generator: """ Yields a list of bonds in the cif file. """ label1 = self.block.find_loop('_geom_bond_atom_site_label_1') label2 = self.block.find_loop('_geom_bond_atom_site_label_2') dist = self.block.find_loop('_geom_bond_distance') symm = self.block.find_loop('_geom_bond_site_symmetry_2') publ_loop = self.block.find_loop('_geom_bond_publ_flag') or len(label1) * ['?'] bond = namedtuple('bond', ('label1', 'label2', 'dist', 'symm')) for label1, label2, dist, symm, publ in zip(label1, label2, dist, symm, publ_loop, strict=False): if (without_h and (self.ishydrogen(label1) or self.ishydrogen(label2))) or self.yes_not_set(publ): continue else: yield bond(label1=label1, label2=label2, dist=dist, symm=self.checksymm(symm)) def bond_dist(self, pair: str) -> str | None: for p in self.bonds(): if f'{p.label1}-{p.label2}' == pair: return p.dist return None def angle(self, atoms: str) -> str | None: for p in self.angles(): if f'{p.label1}-{p.label2}-{p.label3}' == atoms: return p.angle_val return None def torsion(self, atoms: str) -> str | None: for p in self.torsion_angles(): if f'{p.label1}-{p.label2}-{p.label3}-{p.label4}' == atoms: return p.torsang return None def angles(self, without_H: bool = False) -> Generator: label1 = self.block.find_loop('_geom_angle_atom_site_label_1') label2 = self.block.find_loop('_geom_angle_atom_site_label_2') label3 = self.block.find_loop('_geom_angle_atom_site_label_3') angle_val = self.block.find_loop('_geom_angle') symm1 = self.block.find_loop('_geom_angle_site_symmetry_1') symm2 = self.block.find_loop('_geom_angle_site_symmetry_3') publ_loop = self.block.find_loop('_geom_angle_publ_flag') or len(label1) * ['?'] angle = namedtuple('angle', ('label1', 'label2', 'label3', 'angle_val', 'symm1', 'symm2')) for label1, label2, label3, angle_val, symm1, symm2, publ in ( zip(label1, label2, label3, angle_val, symm1, symm2, publ_loop, strict=False)): if ((without_H and (self.ishydrogen(label1) or self.ishydrogen(label2) or self.ishydrogen(label3))) or self.yes_not_set(publ)): continue else: yield angle(label1=label1, label2=label2, label3=label3, angle_val=angle_val, symm1=self.checksymm(symm1), symm2=self.checksymm(symm2)) def _iselement(self, name: str) -> str: try: return self._name2elements[name.upper()] except KeyError: return atoms.get_atomlabel(name) def natoms(self, without_h: bool = False) -> int: return len(tuple(self.atoms(without_h))) def nbonds(self, without_h: bool = False) -> int: """ Number of bonds in the cif object, with and without hydrogen atoms. """ return len(tuple(self.bonds(without_h))) def nangles(self, without_h: bool = False) -> int: """ Number of bond angles in the cif object, with and without hydrogen atoms. """ return len(tuple(self.angles(without_h))) def ntorsion_angles(self, without_h: bool = False) -> int: """ Number of torsion angles in the cif object, with and without hydrogen atoms. """ return len(tuple(self.torsion_angles(without_h))) def torsion_angles(self, without_h: bool = False) -> Generator: label1 = self.block.find_loop('_geom_torsion_atom_site_label_1') label2 = self.block.find_loop('_geom_torsion_atom_site_label_2') label3 = self.block.find_loop('_geom_torsion_atom_site_label_3') label4 = self.block.find_loop('_geom_torsion_atom_site_label_4') torsang = self.block.find_loop('_geom_torsion') symm1 = self.block.find_loop('_geom_torsion_site_symmetry_1') symm2 = self.block.find_loop('_geom_torsion_site_symmetry_2') symm3 = self.block.find_loop('_geom_torsion_site_symmetry_3') symm4 = self.block.find_loop('_geom_torsion_site_symmetry_4') publ_loop = self.block.find_loop('_geom_torsion_publ_flag') or len(label1) * ['?'] tors = namedtuple('Torsion', ('label1', 'label2', 'label3', 'label4', 'torsang', 'symm1', 'symm2', 'symm3', 'symm4')) for label1, label2, label3, label4, torsang, symm1, symm2, symm3, symm4, publ in zip(label1, label2, label3, label4, torsang, symm1, symm2, symm3, symm4, publ_loop, strict=False): if ((without_h and (self.ishydrogen(label1) or self.ishydrogen(label2) or self.ishydrogen(label3) or self.ishydrogen(label3))) or self.yes_not_set(publ)): continue yield tors(label1=label1, label2=label2, label3=label3, label4=label4, torsang=torsang, symm1=self.checksymm(symm1), symm2=self.checksymm(symm2), symm3=self.checksymm(symm3), symm4=self.checksymm(symm4)) def hydrogen_bonds(self) -> Generator: label_d = self.block.find_loop('_geom_hbond_atom_site_label_D') label_h = self.block.find_loop('_geom_hbond_atom_site_label_H') label_a = self.block.find_loop('_geom_hbond_atom_site_label_A') dist_dh = self.block.find_loop('_geom_hbond_distance_DH') dist_ha = self.block.find_loop('_geom_hbond_distance_HA') dist_da = self.block.find_loop('_geom_hbond_distance_DA') angle_dha = self.block.find_loop('_geom_hbond_angle_DHA') symm = self.block.find_loop('_geom_hbond_site_symmetry_A') publ_loop = self.block.find_loop('_geom_hbond_publ_flag') or len(label_d) * ['?'] hydr = namedtuple('HydrogenBond', ('label_d', 'label_h', 'label_a', 'dist_dh', 'dist_ha', 'dist_da', 'angle_dha', 'symm')) for label_d, label_h, label_a, dist_dh, dist_ha, dist_da, angle_dha, symm, publ in ( zip(label_d, label_h, label_a, dist_dh, dist_ha, dist_da, angle_dha, symm, publ_loop, strict=False)): if self.yes_not_set(publ): continue yield hydr(label_d, label_h, label_a, dist_dh, dist_ha, dist_da, angle_dha, self.checksymm(symm)) def yes_not_set(self, publ: str): return publ not in {'y', 'yes', '?', '.'} or publ in {'n', 'no'} def key_value_pairs(self) -> list[tuple[str, str]]: """ Returns the key/value pairs of a cif file sorted by priority. """ keys_without_values, keys_with_values = self.keys_with_essentials() return [*keys_without_values, ('These below are already in:', '---------------------'), *keys_with_values] def pairs(self): for item in self.block: if item.pair is not None: yield item.pair def _is_centrokey(self, key) -> bool: """ Is True if the kurrent key is only valid for non-centrosymmetric structures """ return self.is_centrosymm and key in non_centrosymm_keys def test_res_checksum(self) -> bool: """ A method to check whether the checksums in the cif file fit to the content. """ cif_res_ckecksum = 0 res_checksum_calcd = self.res_checksum_calcd if res_checksum_calcd > 0: cif_res_ckecksum = self['_shelx_res_checksum'] or -1 try: cif_res_ckecksum = int(cif_res_ckecksum) except ValueError: cif_res_ckecksum = -1 if cif_res_ckecksum > 0 and cif_res_ckecksum != res_checksum_calcd: return False else: return True def test_hkl_checksum(self) -> bool: """ A method to check whether the checksums in the cif file fit to the content. """ cif_hkl_ckecksum = 0 hkl_checksum_calcd = self.hkl_checksum_calcd if hkl_checksum_calcd > 0: cif_hkl_ckecksum = self['_shelx_hkl_checksum'] or -1 try: cif_hkl_ckecksum = int(cif_hkl_ckecksum) except ValueError: cif_hkl_ckecksum = -1 if cif_hkl_ckecksum > 0 and cif_hkl_ckecksum != hkl_checksum_calcd: return False else: return True if __name__ == '__main__': # c = CifContainer('../41467_2015.cif') # c = CifContainer('test-data/p21c.cif') c = CifContainer('test-data/DK_Zucker2_0m.cif') c.load_this_block(len(c.doc) - 1) # pp(list(c.torsion_angles())) print(c.bond_dist('C1-C2')) # pp(c.hkl_extra_info) # print(c.hkl_file) # print(c.hkl_as_cif) # print(c.test_hkl_checksum()) # s = Shelxfile() # print(c.res_file_data) # s.read_string(c.res_file_data) # print(s.hklf.n) # print(CifContainer('tests/examples/1979688.cif').hkl_as_cif[-250:]) """ import n#umpy as np mtz = gemmi.Mtz(with_base=True) data = [x.split() for x in c.hkl_file.splitlines()] mtz.add_column('I', 'I') mtz.add_column('SIGI', 'Q') mtz.set_data(data) mtz.set_cell_for_all(gemmi.UnitCell(c.cell.a, c.cell.b, c.cell.c, c.cell.alpha, c.cell.beta, c.cell.gamma)) mtz.spacegroup = gemmi.find_spacegroup_by_name(c.space_group) mtz.update_reso() size = mtz.get_size_for_hkl() np.seterr(divide='ignore', invalid='ignore') ios = intensity.array / sigma.array doc = gemmi.cif.read('tests/examples/1979688-finalcif.fcf') rblock = gemmi.hkl_cif_as_refln_block(doc[0]) """ Fastmolwidget-version-0.5.1/src/fastmolwidget/dsrmath.py000066400000000000000000001227411516714232100234760ustar00rootroot00000000000000# möp # # ---------------------------------------------------------------------------- # "THE BEER-WARE LICENSE" (Revision 42): # wrote this file. As long as you retain # this notice you can do whatever you want with this stuff. If we meet some day, # and you think this stuff is worth it, you can buy me a beer in return. # Daniel Kratzert # ---------------------------------------------------------------------------- # import random import string from math import sqrt, radians, cos, sin, acos, degrees, floor from operator import sub, add from typing import Union class Array: """ MIT License Copyright (c) 2018 Jens Luebben Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. >>> a = Array([1, 2, 3, 4.1]) >>> a += a >>> a Array([2, 4, 6, 8.2]) >>> a = Array([1, 2, 3, 4.1]) >>> a + 4 Array([5, 6, 7, 8.1]) >>> a + a Array([2, 4, 6, 8.2]) >>> a[1] 2 >>> a *= 3 >>> a Array([3, 6, 9, 12.299999999999999]) >>> a = Array([1, 2, 3, 4.1]) >>> a.dot(a) 30.81 >>> a * a 30.81 """ __slots__ = ['values'] def __init__(self, values: list | tuple): self.values = values def __iter__(self) -> iter: yield from self.values def __len__(self) -> int: return len(self.values) def __add__(self, other: (list, 'Array')) -> 'Array': """ This method is optimized for speed. >>> a = Array([1, 2, 3]) >>> b = Array([1, 1, 1]) >>> a+b Array([2, 3, 4]) """ if isinstance(other, Array): return Array(list(map(add, self.values, other))) elif isinstance(other, float | int): # return Array( list(map(lambda x: x - other, self.values)) ) return Array([i + other for i in self.values]) else: raise TypeError(f'Cannot add type Array to type {type(other)!s}.') def __iadd__(self, other): return self.__add__(other) def __eq__(self, other): """ >>> a1 = Array([1, 2, 3, 4]) >>> a2 = Array([1, 2, 3.0, 4.0]) >>> a1 == a2 True >>> a1 = Array([1, 2, 3, 4]) >>> a2 = Array([2, 2, 3.0, 4.0]) >>> a1 == a2 False """ return all(a == b for (a, b) in zip(self.values, other.values, strict=True)) def __sub__(self, other): """ Subtracts eiter an Array or a value from the self Array. This method is optimized for speed. >>> a = Array([1, 2, 3]) >>> b = Array([1, 1, 1]) >>> a-b Array([0, 1, 2]) >>> b-a Array([0, -1, -2]) """ if isinstance(other, Array): return Array(list(map(sub, self.values, other))) # slightly faster elif isinstance(other, float) or isinstance(other, int): return Array([i - other for i in self.values]) else: raise TypeError(f'Cannot add type Array to type {type(other)!s}.') def __imul__(self, other): """ Currently supports multiplication by a number. __imul__ means a *= b """ if isinstance(other, int | float): self.values = [v * other for v in self.values] return self else: raise TypeError('Unsupported operation.') def __mul__(self, other: ('Array', 'Matrix')) -> (float, 'Array'): """ a * b = axbx + ayby + azbz >>> a1 = Array([1, 2, 3]) >>> a2 = Array([1, 2, 3]) >>> a1 * a2 14 """ if isinstance(other, Matrix): # Array() * Matrix() a = other[0] b = other[1] c = other[2] x = self.values[0] * a[0] + self.values[1] * b[0] + self.values[2] * c[0] y = self.values[0] * a[1] + self.values[1] * b[1] + self.values[2] * c[1] z = self.values[0] * a[2] + self.values[1] * b[2] + self.values[2] * c[2] return Array([x, y, z]) else: return self.dot(other) def __repr__(self): return f'Array({self.values!s})' def __getitem__(self, val): """ Get one item from the array. >>> Array([1, 2, 3])[1] 2 """ return self.values[val] def __setitem__(self, pos, val): """ Get one item from the array. >>> a = Array([0, 0, 0]) >>> a[1] = 5 >>> a Array([0, 5, 0]) """ self.values[pos] = val def norm(self): """ The squared lenght of an array >>> a = Array([1, 2, 3, 4]) >>> a.norm() 30 """ return sum([n ** 2 for n in self.values]) def normalized(self): """ Euclidean norm (straight-line distance) of a vector array. >>> a = Array([2, 2, 1]) >>> a.normalized() 3.0 """ return sqrt(self.norm()) @staticmethod def zero(m: int) -> 'Array': """ Create zero Array of dimension m >>> Array.zero(5) Array([0.0, 0.0, 0.0, 0.0, 0.0]) """ return Array([0.0 for row in range(m)]) @staticmethod def randarray(m: int) -> 'Array': """ Create zero Array of dimension m #>>> Array.randarray(5) #Array([1, 4, 6, 4, 8]) """ return Array([random.randint(1, 9) for row in range(m)]) @property def floor(self): return Array([floor(x) for x in self.values]) def dot(self, other: 'Array') -> float: """ Dot product of an array in kartesian space. """ if len(self) != len(other): raise ValueError('Vector sizes must match') return sum([i * j for i, j in zip(self, other, strict=True)]) def cross(self, other: 'Array') -> 'Array': """ Cross product of the Array (currently only for 3D vectors). >>> a = Array([1, 2, 3]) >>> b = Array([-7, 8, 9]) >>> a.cross(b) Array([-6, -30, 22]) """ if len(self) != len(other) != 3: raise ValueError('For 3D vectors only') a1, a2, a3 = self b1, b2, b3 = other return Array([(a2 * b3 - a3 * b2), (a3 * b1 - a1 * b3), (a1 * b2 - a2 * b1)]) def angle(self, other: 'Array') -> float: """ Calculates the angle between two vectors. >>> a = Array([1, 0, 1]) >>> b = Array([1, 0, 0]) >>> a.angle(b) 45.0 >>> va = Array([0.03562, 0.14298, 0.24008]) - Array([0.04402, 0.16614, 0.22275]) >>> vb = Array([0.07078, 0.17382, 0.22106]) - Array([0.04402, 0.16614, 0.22275]) >>> round(va.angle(vb), 4) 120.9401 """ return round(degrees(acos(self.dot(other) / (self.normalized() * other.normalized()))), 9) class Matrix: """ MIT License Copyright (c) 2018 Jens Luebben Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. DK: Missing: inverse, eigenvalues >>> m = Matrix([[1, 2, 300], [4.1, 4.2, 4.3], [5, 6, 7]]) #>>> m+m #Array([2, 4, 6, 8.2]) #>>> m+4 #Array([5, 6, 7, 8.1]) >>> m*=3 >>> m | 3.000 6.000 900.000| | 12.300 12.600 12.900| | 15.000 18.000 21.000| """ __slots__ = ['shape', 'values'] def __init__(self, values: list | tuple): self.shape = (len(values[0]), len(values)) self.values = values def __getitem__(self, val): """ >>> m = Matrix([[2., 2., 3.], [1., 2.2, 3.], [1., 2., 3.]]) >>> m[1,1] 2.2 >>> m[1][1] 2.2 """ if isinstance(val, tuple | list): if len(val) == 1: return self.values[val[0]] return self.values[val[1]][val[0]] else: return self.values[val] def __repr__(self): rows = '' for row in self.values: rows += '|' + ' '.join([f'{float(x):>7.3f}' for x in row]) + '|' + '\n' return rows def __add__(self, other: (list, 'Matrix')) -> 'Matrix': """ Matrix addition >>> m1 = Matrix([[1, 1, 1], [1, 1, 1], [1, 1, 1]]) >>> m2 = Matrix([[1, 1, 1], [1, 1, 1], [1, 1, 1]]) >>> m1 + m2 | 2.000 2.000 2.000| | 2.000 2.000 2.000| | 2.000 2.000 2.000| >>> m1 + 0.5 | 1.500 1.500 1.500| | 1.500 1.500 1.500| | 1.500 1.500 1.500| """ if isinstance(other, Array): if not len(self) == len(other): raise ValueError('Matrix and Array are not of equal length.') return Matrix( [[sum(e1, e2) for e1, e2 in zip(row1, row2)] for row1, row2 in zip(self.values, other.values)]) elif isinstance(other, float | int): return Matrix([[x + other for x in i] for i in self.values]) elif isinstance(other, Matrix): return Matrix([[e1 + e2 for e1, e2 in zip(row1, row2)] for row1, row2 in zip(self.values, other.values)]) else: raise TypeError(f'Cannot add type {type(other)!s} Array to Matrix.') def __mul__(self, other: ('Matrix', 'Array', int, float)) -> ('Matrix', 'Array'): """ a * b operation >>> m = Matrix([[1, 1, 1], [1, 1, 1], [1, 1, 1]]) >>> m * 2 | 2.000 2.000 2.000| | 2.000 2.000 2.000| | 2.000 2.000 2.000| >>> m2 = Matrix([[2, 2, 2], [0.5, 0.5, 0.5], [2, 2, 1]]) >>> m * m2 | 6.000 1.500 5.000| | 6.000 1.500 5.000| | 6.000 1.500 5.000| >>> m | 1.000 1.000 1.000| | 1.000 1.000 1.000| | 1.000 1.000 1.000| >>> m * Array([2, 2, 2]) Array([6, 6, 6]) >>> m = Matrix([(0, 1, 0), (-1, -1, 0), (0, 0, 1)]) >>> Array([0.333333, 0.666667, 0.45191]) * m Array([-0.666667, -0.333334, 0.45191]) """ if isinstance(other, int | float): return Matrix([[v * other for v in row] for row in self.values]) elif isinstance(other, Matrix): return Matrix([[sum(ea * eb for ea, eb in zip(a, b)) for b in other.values] for a in self.values]) elif isinstance(other, Array): return Array([sum([b * x for (b, x) in zip(other.values, row)]) for row in self.values]) else: raise TypeError(f'Cannot add type {type(other)!s} to Matrix.') def __len__(self): return self.shape[1] def __iter__(self) -> list: return list(self.values) def __eq__(self, other): """ >>> m1 = Matrix([(1., 2., 3.), (1., 2., 3.), (1., 2., 3.)]) >>> m2 = Matrix([(1, 2, 3), (1, 2, 3), (1, 2, 3)]) >>> m1 == m2 True >>> m1 = Matrix([(1, 2, 3), (1, 2, 3), (1, 2, 3)]) >>> m2 = Matrix([(1, 2, 3), (3, 2, 3), (1, 2, 3)]) >>> m1 == m2 False """ return all(b == x for (b, x) in zip(other.values, self.values)) def __sub__(self, other): """ Substract two matrices. >>> Matrix([[3, 2, 1], [3, 2, 1], [3, 2, 3]]) - Matrix([[1, 2, 3], [1, 2, 3], [1, 2, 3]]) [[2, 0, -2], [2, 0, -2], [2, 0, 0]] """ output = [] for idx in range(len(self)): tmp = [] for valA, valB in zip(self[idx], other[idx]): tmp.append(valA - valB) output.append(tmp[:]) return output[:] def __truediv__(self, other): """ #>>> Matrix([[1, 2, 3], [1, 2, 3], [1, 2, 3]]) / Matrix([[1, 2, 3], [1, 2, 3], [1, 2, 3]]) A / B = A * A^-1 """ return 'foo' def __setitem__(self, key, value): # TODO: Implement setitem raise NotImplementedError @property def T(self): return self.transpose() def transpose(self) -> 'Matrix': """ transposes a matrix >>> m = Matrix([[1, 2, 3], [1, 2, 3], [1, 2, 3]]) >>> m.transpose().values [(1, 1, 1), (2, 2, 2), (3, 3, 3)] """ return Matrix(list(zip(*self.values))) def transpose_alt(self): """ Transposes the current matrix. >>> m = Matrix([[1, 2, 3], [1, 2, 3], [1, 2, 3]]) >>> m.transpose_alt().values [[1, 1, 1], [2, 2, 2], [3, 3, 3]] """ rows = [] for i in range(self.shape[0]): rows.append([r[i] for r in self.values]) return Matrix(rows) def dot(self, other): """ Dot product of two matrices. """ newA = [] for i, col in enumerate(self.transpose().values): s = sum([v * o for v, o in zip(col, other)]) newA.append(s) return Matrix(newA) @staticmethod def zero(m: int, n: int) -> 'Matrix': """ Create zero matrix of dimension m,n >>> Matrix.zero(5, 3) | 0.000 0.000 0.000| | 0.000 0.000 0.000| | 0.000 0.000 0.000| | 0.000 0.000 0.000| | 0.000 0.000 0.000| """ return Matrix([[0.0 for row in range(n)] for col in range(m)]) @staticmethod def randmat(m: int, n: int) -> 'Matrix': """ Create random matrix of dimension m, n #>>> Matrix.randmat(5, 3) | 2.000 1.000 2.000| | 8.000 1.000 2.000| | 3.000 5.000 1.000| | 4.000 1.000 9.000| | 2.000 8.000 4.000| """ return Matrix([[random.randint(1, 9) for y in range(n)] for x in range(m)]) def cholesky(self) -> 'Matrix': """ >>> m = Matrix([[25, 15, -5], [15, 18, 0], [-5, 0, 11]]) >>> m.cholesky() | 5.000 0.000 0.000| | 3.000 3.000 0.000| | -1.000 1.000 3.000| """ L = Matrix.zero(*self.shape) for i, (Ai, Li) in enumerate(zip(self.values, L.values)): for j, Lj in enumerate(L.values[:i + 1]): s = sum(Li[k] * Lj[k] for k in range(j)) Li[j] = sqrt(Ai[i] - s) if (i == j) else (1.0 / Lj[j] * (Ai[j] - s)) return L def norm(self): return self.det @property def det(self): """ Return determinant of 3x3 matrix. >>> m1 = Matrix([[2, 0, 0], [0, 2, 0], [0, 0, 2]]) >>> m1.det 8 """ a = self.values return (a[0][0] * (a[1][1] * a[2][2] - a[2][1] * a[1][2]) - a[1][0] * (a[0][1] * a[2][2] - a[2][1] * a[0][2]) + a[2][0] * (a[0][1] * a[1][2] - a[1][1] * a[0][2])) def power_iteration(self, num_simulations=10): """ Eigenvalue algorythm from https://en.wikipedia.org/wiki/Power_iteration """ # Ideally choose a random vector # To decrease the chance that our vector # Is orthogonal to the eigenvector b_k = Array.randarray(self.shape[1]) for _ in range(num_simulations): # calculate the matrix-by-vector product Ab b_k1 = self.dot(b_k) # calculate the norm b_k1_norm = b_k1.det # re normalize the vector b_k = b_k1 / b_k1_norm return b_k class SymmetryElement: """ Class representing a symmetry operation. >>> from shelxfile.shelx import ShelXFile >>> shx = ShelXFile('./tests/p21c.res') >>> shx.symmcards[1] # __repr__() -X, -Y, -Z >>> print(shx.symmcards[1]) # __str__() |-1 0 0| | 0.0| | 0 -1 0| + | 0.0| | 0 0 -1| | 0.0| >>> shx.symmcards[0] == shx.symmcards[1] False >>> shx.symmcards[1] == shx.symmcards[1] True """ symm_ID = 1 __slots__ = ['ID', 'centric', 'matrix', 'symms', 'trans'] def __init__(self, symms, centric=False): """ Constructor. """ self.centric = centric self.symms = symms self.ID = SymmetryElement.symm_ID SymmetryElement.symm_ID += 1 lines = [] trans = [] for symm in self.symms: line, t = self._parse_line(symm) lines.append(line) trans.append(t) self.matrix = Matrix(lines).transpose() self.trans = Array(trans) if centric: self.matrix *= -1 self.trans *= -1 def __str__(self): string = f"|{self.matrix[0, 0]:2} {self.matrix[0, 1]:2} {self.matrix[0, 2]:2}| |{float(self.trans[0]):>4.2}| \n" \ f"|{self.matrix[1, 0]:2} {self.matrix[1, 1]:2} {self.matrix[1, 2]:2}| + |{float(self.trans[1]):>4.2}| \n" \ f"|{self.matrix[2, 0]:2} {self.matrix[2, 1]:2} {self.matrix[2, 2]:2}| |{float(self.trans[2]):>4.2}| \n" return string def __repr__(self): return self.toShelxl() def __eq__(self, other): """ Check two SymmetryElement instances for equivalence. Note that differences in lattice translation are ignored. :param other: SymmetryElement instance :return: True/False >>> s1 = SymmetryElement(['0.5', '0.5', '0.5']) >>> s2 = SymmetryElement(['0.5', '0.5', '0.5']) >>> s1 == s2 True >>> s1 = SymmetryElement(['1.5', '1.5', '1.5']) >>> s2 = SymmetryElement(['0.5', '0.5', '0.5']) >>> s1 == s2 True >>> s3 = SymmetryElement(['1', '0.5', '0.5']) >>> s4 = SymmetryElement(['0.5', '0.5', '0.5']) >>> s3 == s4 False """ m = (self.matrix == other.matrix) t1 = Array([v % 1 for v in self.trans]) t2 = Array([v % 1 for v in other.trans]) t = (t1 == t2) return m and t def __sub__(self, other): """ Computes and returns the translational difference between two SymmetryElements. Returns 999.0 if the elements cannot be superimposed via an integer shift of the translational parts. :param other: SymmetryElement instance :return: float """ if not self == other: return 999. return self.trans - other.trans def applyLattSymm(self, lattSymm): """ Copies SymmetryElement instance and returns the copy after applying the translational part of 'lattSymm'. :param lattSymm: SymmetryElement. :return: SymmetryElement. """ # newSymm = deepcopy(self) newSymm = SymmetryElement(self.toShelxl().split(',')) newSymm.trans = Array([(self.trans[0] + lattSymm.trans[0]) / 1, (self.trans[1] + lattSymm.trans[1]) / 1, (self.trans[2] + lattSymm.trans[2]) / 1]) newSymm.centric = self.centric return newSymm def toShelxl(self): """ Generate and return string representation of Symmetry Operation in Shelxl syntax. :return: string. """ axes = ['X', 'Y', 'Z'] lines = [] for i in range(3): text = str(self.trans[i]) if self.trans[i] else '' for j in range(3): s = '' if not self.matrix[i, j] else axes[j] if self.matrix[i, j] < 0: s = '-' + s elif s: s = '+' + s text += s lines.append(text) return ', '.join(lines) def _parse_line(self, symm): symm = symm.upper().replace(' ', '') chars = ['X', 'Y', 'Z'] line = [] for char in chars: element, symm = self._partition(symm, char) line.append(element) if symm: trans = self._float(symm) else: trans = 0 return line, trans def _float(self, string): try: return float(string) except ValueError: if '/' in string: string = string.replace('/', './') + '.' return eval(f'{string}') def _partition(self, symm, char): parts = symm.partition(char) if parts[1]: if parts[0]: sign = parts[0][-1] else: sign = '+' if sign == '-': return -1, ''.join((parts[0][:-1], parts[2])) else: return 1, ''.join((parts[0], parts[2])).replace('+', '') else: return 0, symm ##### End of work by Jens Lübben ############# def my_isnumeric(value: str): """ Determines if a string can be converted to a number. """ try: float(value) except ValueError: return False return True def mean(values): """ returns mean value of a list of numbers >>> mean([1, 2, 3, 4, 1, 2, 3, 4]) 2.5 >>> round(mean([1, 2, 3, 4, 1, 2, 3, 4.1, 1000000]), 4) 111113.3444 """ return sum(values) / float(len(values)) def median(nums): """ calculates the median of a list of numbers >>> median([2]) 2 >>> median([1, 2, 3, 4, 1, 2, 3, 4, 1, 2, 3, 4]) 2.5 >>> median([1, 2, 3, 4, 1, 2, 3, 4, 1, 2, 3, 4.1, 1000000]) 3 >>> median([]) Traceback (most recent call last): ... ValueError: Need a non-empty iterable """ ls = sorted(nums) n = len(ls) if n == 0: raise ValueError("Need a non-empty iterable") # for uneven list length: elif n % 2 == 1: # // is floordiv: return ls[n // 2] else: i = n // 2 return (ls[i - 1] + ls[i]) / 2 def std_dev(data): """ returns standard deviation of values rounded to pl decimal places S = sqrt( (sum(x-xm)^2) / n-1 ) xm = sum(x)/n :param data: list with integer or float values :type data: list >>> l1 = [1.334, 1.322, 1.345, 1.451, 1.000, 1.434, 1.321, 1.322] >>> l2 = [1.234, 1.222, 1.345, 1.451, 2.500, 1.234, 1.321, 1.222] >>> round(std_dev(l1), 8) 0.13797871 >>> round(std_dev(l2), 8) 0.43536797 >>> median(l1) 1.328 >>> mean(l1) 1.316125 """ if len(data) == 0: return 0 K = data[0] n = 0 Sum = 0 Sum_sqr = 0 for x in data: n += 1 Sum += x - K Sum_sqr += (x - K) * (x - K) variance = (Sum_sqr - (Sum * Sum) / n) / (n - 1) # use n instead of (n-1) if want to compute the exact variance of the given data # use (n-1) if data are samples of a larger population return sqrt(variance) def nalimov_test(data): """ returns a index list of outliers base on the Nalimov test for data. Modified implementation of: "R. Kaiser, G. Gottschalk, Elementare Tests zur Beurteilung von Messdaten Bibliographisches Institut, Mannheim 1972." >>> data = [1.120, 1.234, 1.224, 1.469, 1.145, 1.222, 1.123, 1.223, 1.2654, 1.221, 1.215] >>> nalimov_test(data) [3] """ # q-values for degrees of freedom: f = {1 : 1.409, 2: 1.645, 3: 1.757, 4: 1.814, 5: 1.848, 6: 1.870, 7: 1.885, 8: 1.895, 9 : 1.903, 10: 1.910, 11: 1.916, 12: 1.920, 13: 1.923, 14: 1.926, 15: 1.928, 16: 1.931, 17: 1.933, 18: 1.935, 19: 1.936, 20: 1.937, 30: 1.945} fact = sqrt(float(len(data)) / (len(data) - 1)) fval = len(data) - 2 if fval < 2: return [] outliers = [] if fval in f: # less strict than the original: q_crit = f[fval] else: q_crit = 1.95 for num, i in enumerate(data): q = abs(((i - median(data)) / std_dev(data)) * fact) if q > q_crit: outliers.append(num) return outliers def id_generator(size=6, chars=string.ascii_uppercase + string.digits): """ returns a random ID like 'L5J74W' :param size: length of the string :type size: integer :param chars: characters used for the ID :type chars: string >>> id_generator(1, 'a') 'a' """ return ''.join(random.choice(chars) for _ in range(size)) def atomic_distance(p1: list, p2: list, cell=None, shortest_dist=False): """ p1 and p2 are x, y , z coordinates as list ['x', 'y', 'z'] cell are the cell parameters as list: ['a', 'b', 'c', 'alpha', 'beta', 'gamma'] Returns the distance between the two points (Atoms). If shortest_dist is True, the shortest distance ignoring translation is computed. >>> cell = [10.5086, 20.9035, 20.5072, 90, 94.13, 90] >>> coord1 = [-0.186843, 0.282708, 0.526803] >>> coord2 = [-0.155278, 0.264593, 0.600644] >>> atomic_distance(coord1, coord2, cell) 1.5729229943265979 """ a, b, c, al, be, ga = 1, 1, 1, 1, 1, 1 if cell: a, b, c = cell[:3] al = radians(cell[3]) be = radians(cell[4]) ga = radians(cell[5]) if shortest_dist: x1, y1, z1 = [x + 99.5 for x in p1] x2, y2, z2 = [x + 99.5 for x in p2] dx = (x1 - x2) % 1 - 0.5 dy = (y1 - y2) % 1 - 0.5 dz = (z1 - z2) % 1 - 0.5 else: x1, y1, z1 = p1 x2, y2, z2 = p2 dx = (x1 - x2) dy = (y1 - y2) dz = (z1 - z2) if cell: return sqrt((a * dx) ** 2 + (b * dy) ** 2 + (c * dz) ** 2 + 2 * b * c * cos(al) * dy * dz + \ 2 * dx * dz * a * c * cos(be) + 2 * dx * dy * a * b * cos(ga)) else: return sqrt(dx ** 2 + dy ** 2 + dz ** 2) def determinante(a): """ return determinant of 3x3 matrix >>> m1 = [[2, 0, 0], [0, 2, 0], [0, 0, 2]] >>> determinante(m1) 8 """ return (a[0][0] * (a[1][1] * a[2][2] - a[2][1] * a[1][2]) - a[1][0] * (a[0][1] * a[2][2] - a[2][1] * a[0][2]) + a[2][0] * (a[0][1] * a[1][2] - a[1][1] * a[0][2])) def subtract_vect(a, b): """ subtract vector b from vector a Deprecated, use mpmath instead!!! :param a: [float, float, float] :param b: [float, float, float] >>> subtract_vect([1, 2, 3], [3, 2, 2]) (-2, 0, 1) """ return (a[0] - b[0], a[1] - b[1], a[2] - b[2]) def dice_coefficient(a, b, case_insens=True): """ :type a: str :type b: str :type case_insens: bool dice coefficient 2nt/na + nb. https://en.wikibooks.org/wiki/Algorithm_Implementation/Strings/Dice%27s_coefficient#Python >>> dice_coefficient('hallo', 'holla') 0.25 >>> dice_coefficient('Banze', 'Benzene') 0.444444 >>> dice_coefficient('halo', 'Haaallo') 0.75 >>> dice_coefficient('hallo', 'Haaallo') 0.888889 >>> dice_coefficient('hallo', 'Hallo') 1.0 >>> dice_coefficient('aaa', 'BBBBB') 0.0 """ if case_insens: a = a.lower() b = b.lower() if not len(a) or not len(b): return 0.0 if len(a) == 1: a = a + '.' if len(b) == 1: b = b + '.' a_bigram_list = [] for i in range(len(a) - 1): a_bigram_list.append(a[i:i + 2]) b_bigram_list = [] for i in range(len(b) - 1): b_bigram_list.append(b[i:i + 2]) a_bigrams = set(a_bigram_list) b_bigrams = set(b_bigram_list) overlap = len(a_bigrams & b_bigrams) dice_coeff = overlap * 2.0 / (len(a_bigrams) + len(b_bigrams)) return round(dice_coeff, 6) def dice_coefficient2(a, b, case_insens=True): """ :type a: str :type b: str :type case_insens: bool duplicate bigrams in a word should be counted distinctly (per discussion), otherwise 'AA' and 'AAAA' would have a dice coefficient of 1... https://en.wikibooks.org/wiki/Algorithm_Implementation/Strings/Dice%27s_coefficient#Python This implementation is reverse. 1 means not hit, 0 means best match >>> dice_coefficient2('hallo', 'holla') 0.75 >>> dice_coefficient2('Banze', 'Benzene') 0.6 >>> dice_coefficient2('halo', 'Haaallo') 0.333333 >>> dice_coefficient2('hallo', 'Haaallo') 0.2 >>> dice_coefficient2('hallo', 'Hallo') 0.0 >>> dice_coefficient2('aaa', 'BBBBB') 1.0 >>> dice_coefficient2('', '') 1.0 """ if case_insens: a = a.lower() b = b.lower() if not len(a) or not len(b): return 1.0 # quick case for true duplicates if a == b: return 0.0 # if a != b, and a or b are single chars, then they can't possibly match if len(a) == 1 or len(b) == 1: return 1.0 # use python list comprehension, preferred over list.append() a_bigram_list = [a[i:i + 2] for i in range(len(a) - 1)] b_bigram_list = [b[i:i + 2] for i in range(len(b) - 1)] a_bigram_list.sort() b_bigram_list.sort() # assignments to save function calls lena = len(a_bigram_list) lenb = len(b_bigram_list) # initialize match counters matches = i = j = 0 while i < lena and j < lenb: if a_bigram_list[i] == b_bigram_list[j]: matches += 2 i += 1 j += 1 elif a_bigram_list[i] < b_bigram_list[j]: i += 1 else: j += 1 score = float(matches) / float(lena + lenb) score = 1 - score return round(score, 6) def fft(x): """ fft implementation from rosettacode. The purpose of this task is to calculate the FFT (Fast Fourier Transform) of an input sequence. The most general case allows for complex numbers at the input and results in a sequence of equal length, again of complex numbers. If you need to restrict yourself to real numbers, the output should be the magnitude (i.e. sqrt(re²+im²)) of the complex result. :param x: :type x: >>> print( ' '.join("%5.3f" % abs(f) for f in fft([1.0, 1.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0])) ) 4.000 2.613 0.000 1.082 0.000 1.082 0.000 2.613 """ from cmath import exp, pi N = len(x) if N <= 1: return x even = fft(x[0::2]) odd = fft(x[1::2]) T = [exp(-2j * pi * k / N) * odd[k] for k in range(int(N / 2))] return [even[k] + T[k] for k in range(int(N / 2))] + \ [even[k] - T[k] for k in range(int(N / 2))] def levenshtein(s1, s2): """ >>> levenshtein('hallo', 'holla') 2 >>> dice_coefficient('hallo', 'holla') 0.25 """ s1 = s1.lower() s2 = s2.lower() if len(s1) < len(s2): return levenshtein(s2, s1) if len(s2) == 0: return len(s1) previous_row = list(range(len(s2) + 1)) for i, c1 in enumerate(s1): current_row = [i + 1] for j, c2 in enumerate(s2): # j+1 instead of j since previous_row and current_row are one character longer: insertions = previous_row[j + 1] + 1 deletions = current_row[j] + 1 # than s2 substitutions = previous_row[j] + (c1 != c2) current_row.append(min(insertions, deletions, substitutions)) previous_row = current_row return previous_row[-1] def distance(x1, y1, z1, x2, y2, z2, round_out=False): """ distance between two points in space for orthogonal axes. >>> distance(1, 1, 1, 2, 2, 2, 4) 1.7321 >>> distance(1, 0, 0, 2, 0, 0, 4) 1.0 """ import math as m d = m.sqrt((x1 - x2) ** 2 + (y1 - y2) ** 2 + (z1 - z2) ** 2) if round_out: return round(d, round_out) else: return d def vol_unitcell(a, b, c, al, be, ga): """ calculates the volume of a unit cell >>> v = vol_unitcell(2, 2, 2, 90, 90, 90) >>> print(v) 8.0 """ ca, cb, cg = cos(radians(al)), cos(radians(be)), cos(radians(ga)) v = a * b * c * sqrt(1 + 2 * ca * cb * cg - ca ** 2 - cb ** 2 - cg ** 2) return v class A: """ orthogonalization matrix e.g. converts fractional coordinates to cartesian coodinates #>>> import mpmath as mpm #>>> cell = (10.5086, 20.9035, 20.5072, 90, 94.13, 90) #>>> coord = (-0.186843, 0.282708, 0.526803) #>>> A = A(cell).orthogonal_matrix #>>> print(mpm.nstr(A*mpm.matrix(coord))) [-2.74151] [ 5.90959] [ 10.7752] #>>> cartcoord = mpm.matrix([['-2.74150542399906'], ['5.909586678'], ['10.7752007008937']]) #>>> print(mpm.nstr(A**-1*cartcoord)) [-0.186843] [ 0.282708] [ 0.526803] """ def __init__(self, cell): self.a, self.b, self.c, alpha, beta, gamma = cell self.V = vol_unitcell(self.a, self.b, self.c, alpha, beta, gamma) self.alpha = radians(alpha) self.beta = radians(beta) self.gamma = radians(gamma) @property def orthogonal_matrix(self): """ Converts von fractional to cartesian. Invert the matrix to do the opposite. """ return Matrix([[self.a, self.b * cos(self.gamma), self.c * cos(self.beta)], [0, self.b * sin(self.gamma), (self.c * (cos(self.alpha) - cos(self.beta) * cos(self.gamma)) / sin(self.gamma))], [0, 0, self.V / (self.a * self.b * sin(self.gamma))]]) def calc_ellipsoid_axes(coords: list, uvals: list, cell: list, probability: float = 0.5, longest: bool = True): """ This method calculates the principal axes of an ellipsoid as list of two fractional coordinate triples. Many thanks to R. W. Grosse-Kunstleve and P. D. Adams for their great publication on the handling of atomic anisotropic displacement parameters: R. W. Grosse-Kunstleve, P. D. Adams, J Appl Crystallogr 2002, 35, 477–480. F = ... * exp ( -2π²[ h²(a*)²U11 + k²(b*)²U22 + ... + 2hka*b*U12 ] ) SHELXL atom: Name type x y z occ U11 U22 U33 U23 U13 U12 F3 4 0.210835 0.104067 0.437922 21.00000 0.07243 0.03058 = 0.03216 -0.01057 -0.01708 0.03014 #>>> cell = Array([10.5086, 20.9035, 20.5072, 90, 94.13, 90]) #>>> coords = Array([0.210835, 0.104067, 0.437922]) #>>> uvals = Array([0.07243, 0.03058, 0.03216, -0.01057, -0.01708, 0.03014]) #>>> calc_ellipsoid_axes(coords, uvals, cell, longest=True) [(mpf('0.24765096088767435'), mpf('0.11383281312627748'), mpf('0.43064756017994188')), (mpf('0.17401903911232561'), mpf('0.094301186873722534'), mpf('0.44519643982005791'))] #>>> calc_ellipsoid_axes(coords, uvals, cell, longest=False) [[(mpf('0.24765096088767435'), mpf('0.11383281312627748'), mpf('0.43064756017994188')), (mpf('0.21840599615600714'), mpf('0.096261419454711866'), mpf('0.4374612735649967')), (mpf('0.21924358264443167'), mpf('0.10514684301214304'), mpf('0.44886867568495714'))], [(mpf('0.17401903911232561'), mpf('0.094301186873722534'), mpf('0.44519643982005791')), (mpf('0.20326400384399282'), mpf('0.11187258054528816'), mpf('0.43838272643500309')), (mpf('0.20242641735556829'), mpf('0.10298715698785697'), mpf('0.4269753243150427'))]] #>>> cell = [10.5086, 20.9035, 20.5072, 90, 94.13, 90] #>>> coords = [0.210835, 0.104067, 0.437922] #>>> uvals = [0.07243, -0.03058, 0.03216, -0.01057, -0.01708, 0.03014] #>>> calc_ellipsoid_axes(coords, uvals, cell, longest=True) *** Ellipsoid is non positive definite! *** (False, False) #>>> uvals = [0.07243, 0.03058, 0.03216, -0.01057, -0.01708] #>>> calc_ellipsoid_axes(coords, uvals, cell, longest=False) Traceback (most recent call last): ... Exception: 6 Uij values have to be supplied! #>>> cell = [10.5086, 20.9035, 90, 94.13, 90] #>>> coords = [0.210835, 0.104067, 0.437922] #>>> uvals = [0.07243, 0.03058, 0.03216, -0.01057, -0.01708, 0.03014] #>>> calc_ellipsoid_axes(coords, uvals, cell, longest=True) Traceback (most recent call last): ... Exception: cell needs six parameters! :param coords: coordinates of the respective atom in fractional coordinates :type coords: list :param uvals: Uij valiues of the respective ellipsoid on fractional basis like in cif and SHELXL format :type uvals: list :param cell: unit cell of the structure: a, b, c, alpha, beta, gamma :type cell: list :param probability: thermal probability of the ellipsoid :type probability: float or int :param longest: not always the length is important. make to False to get all three coordiantes of the ellipsoid axes. :type longest: boolean """ probability += 1 # Uij is symmetric: if len(uvals) != 6: raise Exception('6 Uij values have to be supplied!') if len(cell) != 6: raise Exception('cell needs six parameters!') U11, U22, U33, U23, U13, U12 = uvals U21 = U12 U32 = U23 U31 = U13 Uij = Matrix([[U11, U12, U13], [U21, U22, U23], [U31, U32, U33]]) a, b, c, alpha, beta, gamma = cell V = vol_unitcell(*cell) # calculate reciprocal lattice vectors: astar = (b * c * sin(radians(alpha))) / V bstar = (c * a * sin(radians(beta))) / V cstar = (a * b * sin(radians(gamma))) / V # orthogonalization matrix that transforms the fractional coordinates # with respect to a crystallographic basis system to coordinates # with respect to a Cartesian basis: amatrix = A(cell).orthogonal_matrix # matrix with the reciprocal lattice vectors: N = Matrix([[astar, 0, 0], [0, bstar, 0], [0, 0, cstar]]) # Finally transform Uij values from fractional to cartesian axis system: Ucart = amatrix * N * Uij * N.T * amatrix.T # E => eigenvalues, Q => eigenvectors: E, Q = Ucart.eigenvalues # calculate vectors of ellipsoid axes try: sqrt(E[0]) sqrt(E[1]) sqrt(E[2]) except ValueError: print('*** Ellipsoid is non positive definite! ***') return (False, False) v1 = Matrix([Q[0, 0], Q[1, 0], Q[2, 0]]) v2 = Matrix([Q[0, 1], Q[1, 1], Q[2, 1]]) v3 = Matrix([Q[0, 2], Q[1, 2], Q[2, 2]]) v1i = v1 * (-1) v2i = v2 * (-1) v3i = v3 * (-1) # multiply probability (usually 50%) e1 = sqrt(E[0]) * probability e2 = sqrt(E[1]) * probability e3 = sqrt(E[2]) * probability # scale axis vectors to eigenvalues v1, v2, v3, v1i, v2i, v3i = v1 * e1, v2 * e2, v3 * e3, v1i * e1, v2i * e2, v3i * e3 # find out which vector is the longest: length = v1.norm() v = 0 if v2.norm() > length: length = v2.norm() v = 1 elif v3.norm() > length: length = v3.norm() v = 2 # move vectors back to atomic position atom = amatrix * Matrix(coords) v1, v1i = v1 + atom, v1i + atom v2, v2i = v2 + atom, v2i + atom v3, v3i = v3 + atom, v3i + atom # go back into fractional coordinates: a1 = cart_to_frac(v1, cell) a2 = cart_to_frac(v2, cell) a3 = cart_to_frac(v3, cell) a1i = cart_to_frac(v1i, cell) a2i = cart_to_frac(v2i, cell) a3i = cart_to_frac(v3i, cell) allvec = [[a1, a2, a3], [a1i, a2i, a3i]] if longest: # only the longest vector return [allvec[0][v], allvec[1][v]] else: # all vectors: return allvec def almost_equal(a, b, places=3): """ Returns True or False if the number a and b are are equal inside the decimal places "places". :param a: a real number :type a: int/float :param b: a real number :type b: int/float :param places: number of decimal places :type places: int >>> almost_equal(1.0001, 1.0005) True >>> almost_equal(1.1, 1.0005) False >>> almost_equal(2, 1) False """ return round(abs(a - b), places) == 0 def frac_to_cart(frac_coord: list, cell: list | tuple) -> list: """ Converts fractional coordinates to cartesian coodinates :param frac_coord: [float, float, float] :param cell: [float, float, float, float, float, float] >>> cell = [10.5086, 20.9035, 20.5072, 90, 94.13, 90] >>> coord1 = [-0.186843, 0.282708, 0.526803] >>> print(frac_to_cart(coord1, cell)) [-2.741505423999065, 5.909586678000002, 10.775200700893734] """ a, b, c, alpha, beta, gamma = cell x, y, z = frac_coord alpha = radians(alpha) beta = radians(beta) gamma = radians(gamma) cosastar = (cos(beta) * cos(gamma) - cos(alpha)) / (sin(beta) * sin(gamma)) sinastar = sqrt(1 - cosastar ** 2) xc = a * x + (b * cos(gamma)) * y + (c * cos(beta)) * z yc = 0 + (b * sin(gamma)) * y + (-c * sin(beta) * cosastar) * z zc = 0 + 0 + (c * sin(beta) * sinastar) * z return [xc, yc, zc] def cart_to_frac(cart_coord: list, cell: list) -> tuple: """ converts cartesian coordinates to fractional coordinates :param cart_coord: [float, float, float] :param cell: [float, float, float, float, float, float] >>> cell = [10.5086, 20.9035, 20.5072, 90, 94.13, 90] >>> coords = [-2.74150542399906, 5.909586678, 10.7752007008937] >>> cart_to_frac(coords, cell) (-0.1868429999999998, 0.28270799999999996, 0.5268029999999984) """ a, b, c, alpha, beta, gamma = cell xc, yc, zc = cart_coord alpha = radians(alpha) beta = radians(beta) gamma = radians(gamma) cosastar = (cos(beta) * cos(gamma) - cos(alpha)) / (sin(beta) * sin(gamma)) sinastar = sqrt(1 - cosastar ** 2) z = zc / (c * sin(beta) * sinastar) y = (yc - (-c * sin(beta) * cosastar) * z) / (b * sin(gamma)) x = (xc - (b * cos(gamma)) * y - (c * cos(beta)) * z) / a return x, y, z Fastmolwidget-version-0.5.1/src/fastmolwidget/loader.py000066400000000000000000000275001516714232100232770ustar00rootroot00000000000000""" Loader class for :class:`~fastmolwidget.molecule2D.MoleculeWidget`. Uses composition to provide file-format–aware loading of molecular data into a :class:`MoleculeWidget`. Supported formats: * **CIF** – Crystallographic Information File (``.cif``) * **SHELX** – SHELXL instruction file (``.res`` / ``.ins``) * **XYZ** – Standard XYZ coordinate file (``.xyz``) Example usage:: widget = MoleculeWidget() loader = MoleculeLoader(widget) loader.load_file("structure.cif") """ from __future__ import annotations from pathlib import Path from typing import Any, Generator from shelxfile import Shelxfile from fastmolwidget.cif.cif_file_io import CifReader, adp from fastmolwidget.molecule2D import MoleculeWidget from fastmolwidget.sdm import Atomtuple from fastmolwidget.tools import to_float class MoleculeLoader: """Load molecular structures from various file formats into a :class:`MoleculeWidget`. The loader uses **composition**: it holds a reference to the widget and delegates rendering to it via :meth:`MoleculeWidget.open_molecule`. :param widget: The molecule widget to populate. """ _FORMAT_MAP: dict[str, str] = { '.cif': '_load_cif', '.res': '_load_shelx', '.ins': '_load_shelx', '.xyz': '_load_xyz', } def __init__(self, widget: MoleculeWidget) -> None: self._widget = widget self._grow_enabled: bool = False self._last_path: Path | None = None @property def widget(self) -> MoleculeWidget: """The :class:`MoleculeWidget` this loader populates.""" return self._widget def load_file(self, path: str | Path, *, keep_view: bool = False) -> None: """Load a molecular structure from *path*. The file format is determined from the file extension. :param path: Path to the file. :param keep_view: If ``True``, preserve the current zoom / rotation. :raises ValueError: If the file format is not supported. :raises FileNotFoundError: If the file does not exist. """ path = Path(path) self._last_path = path suffix = path.suffix.lower() loader_name = self._FORMAT_MAP.get(suffix) if loader_name is None: supported = ', '.join(sorted(self._FORMAT_MAP)) raise ValueError( f"Unsupported file format '{suffix}'. " f"Supported extensions: {supported}" ) if not path.exists(): raise FileNotFoundError(f"File not found: {path}") loader = getattr(self, loader_name) loader(path, keep_view=keep_view) _GROWABLE_FORMATS: frozenset[str] = frozenset({'.cif', '.res', '.ins'}) def set_grow(self, enabled: bool) -> None: """Toggle SDM grow mode and reload the current file if it supports crystal symmetry (CIF or SHELX). Grow expands the asymmetric unit to complete molecules using crystal symmetry. Has no effect when the last loaded file is an XYZ (no symmetry information). :param enabled: ``True`` to enable structure growing, ``False`` to revert to the bare asymmetric unit. """ self._grow_enabled = enabled if (self._last_path is not None and self._last_path.suffix.lower() in self._GROWABLE_FORMATS): self.load_file(self._last_path, keep_view=True) # ------------------------------------------------------------------ # CIF loading # ------------------------------------------------------------------ def _load_cif(self, path: Path, *, keep_view: bool = False) -> None: """Load a CIF file using :class:`CifReader`.""" cif = CifReader(path) atoms = ( self._compute_grown_atoms(cif) if self._grow_enabled else list(cif.atoms_orth) ) self._widget.open_molecule( atoms=atoms, cell=cif.cell[:6], adps=self._load_adps_from_cif(cif.displacement_parameters()), keep_view=keep_view, ) @staticmethod def _compute_grown_atoms(cif: CifReader) -> list: """Expand the asymmetric unit to complete molecules via the SDM. Reads fractional-coordinate atoms, runs the Shortest Distance Matrix algorithm with the CIF's symmetry operators, and returns the packed Cartesian-coordinate atom list. :param cif: The parsed CIF to grow. :returns: A list of :class:`~fastmolwidget.sdm.Atomtuple` in Cartesian coordinates including all symmetry-generated atoms that complete the molecule(s). """ from fastmolwidget.sdm import SDM # SDM.calc_molindex mutates the atom lists in place – pass a fresh copy fract_atoms = list(cif.atoms_fract) sdm = SDM(fract_atoms, cif.symmops, cif.cell, centric=cif.is_centrosymm) need_symm = sdm.calc_sdm() return sdm.packer(sdm, need_symm) @staticmethod def _load_adps_from_cif( adps: Generator[adp, Any, None], ) -> dict[str, tuple[float, float, float, float, float, float]]: """Convert a generator of CIF displacement parameters into the ADP mapping expected by :meth:`MoleculeWidget.open_molecule`. :param adps: Generator of :class:`~fastmolwidget.cif.cif_file_io.adp` named-tuples produced by :meth:`~fastmolwidget.cif.cif_file_io.CifReader.displacement_parameters`. :returns: A dict mapping atom labels to ``(U11, U22, U33, U23, U13, U12)`` tuples of floats. """ adp_dict: dict[str, tuple[float, float, float, float, float, float]] = {} for dp in adps: adp_dict[dp.label] = ( to_float(dp.U11), to_float(dp.U22), to_float(dp.U33), to_float(dp.U23), to_float(dp.U13), to_float(dp.U12), ) return adp_dict # ------------------------------------------------------------------ # SHELX .res / .ins loading # ------------------------------------------------------------------ def _load_shelx(self, path: Path, *, keep_view: bool = False) -> None: """Load a SHELX instruction (.res / .ins) file using the :mod:`shelxfile` library.""" atoms, cell, adps = self._parse_shelx(path) if self._grow_enabled: atoms = self._compute_grown_atoms_shelx(path) self._widget.open_molecule(atoms=atoms, cell=cell, adps=adps, keep_view=keep_view) @staticmethod def _compute_grown_atoms_shelx(path: Path) -> list: """Expand the asymmetric unit of a SHELX file to complete molecules via the SDM, analogous to :meth:`_compute_grown_atoms` for CIF files. :param path: Path to the SHELX ``.res`` / ``.ins`` file. :returns: A list of :class:`~fastmolwidget.sdm.Atomtuple` in Cartesian coordinates including all symmetry-generated atoms. """ from fastmolwidget.sdm import SDM shx = Shelxfile() shx.read_file(path) cell_params: tuple[float, float, float, float, float, float] = ( shx.cell.a, shx.cell.b, shx.cell.c, shx.cell.alpha, shx.cell.beta, shx.cell.gamma, ) # Build fractional-coordinate atom lists (mutable – SDM mutates them) fract_atoms: list[list] = [] for at in shx.atoms: if at.qpeak: continue x, y, z = at.frac_coords fract_atoms.append( [at.name, at.element, x, y, z, at.part.n, at.occupancy, at.ueq] ) # Collect symmetry operations as comma-separated strings (skip identity) symmops: list[str] = [] for s in shx.symmcards: op_str = s.to_shelxl() # SDM already includes identity; only add non-identity ops symmops.append(op_str) centric = shx.latt.centric if shx.latt else False sdm = SDM(fract_atoms, symmops, cell_params, centric=centric) need_symm = sdm.calc_sdm() return sdm.packer(sdm, need_symm) # ------------------------------------------------------------------ # XYZ loading # ------------------------------------------------------------------ def _load_xyz(self, path: Path, *, keep_view: bool = False) -> None: """Load a standard XYZ coordinate file. The format is:: ... Coordinates are assumed to be in Ã…ngströms (Cartesian). XYZ files have no unit-cell or ADP information. """ atoms = self._parse_xyz(path) self._widget.open_molecule(atoms=atoms, cell=None, adps=None, keep_view=keep_view) # ------------------------------------------------------------------ # Helpers # ------------------------------------------------------------------ @staticmethod def _parse_shelx( path: Path, ) -> tuple[ list[Atomtuple], tuple[float, float, float, float, float, float], dict[str, tuple[float, float, float, float, float, float]], ]: """Parse a SHELX .res / .ins file using the :mod:`shelxfile` library. Returns the atom list (in Cartesian coordinates), the unit-cell parameters, and a dictionary of anisotropic displacement parameters. Q-peaks (residual electron-density peaks) are excluded. """ shx = Shelxfile() shx.read_file(path) if shx.cell is None: raise ValueError(f"No CELL instruction found in SHELX file: {path}") cell = shx.cell cell_params: tuple[float, float, float, float, float, float] = ( cell.a, cell.b, cell.c, cell.alpha, cell.beta, cell.gamma, ) atoms: list[Atomtuple] = [] adp_dict: dict[str, tuple[float, float, float, float, float, float]] = {} for at in shx.atoms: # Skip Q-peaks (residual electron-density peaks, not real atoms). if at.qpeak: continue x, y, z = at.cart_coords atoms.append(Atomtuple( label=at.name, type=at.element, x=x, y=y, z=z, part=at.part.n, )) # Collect anisotropic displacement parameters for non-isotropic atoms. if not at.is_isotropic: u11, u22, u33, u23, u13, u12 = at.uvals adp_dict[at.name] = (u11, u22, u33, u23, u13, u12) return atoms, cell_params, adp_dict @staticmethod def _parse_xyz(path: Path) -> list[Atomtuple]: """Parse a standard XYZ file and return a list of :class:`Atomtuple`.""" lines = path.read_text().splitlines() if len(lines) < 3: raise ValueError(f"XYZ file too short: {path}") try: natoms = int(lines[0].strip()) except ValueError: raise ValueError( f"First line of XYZ file must be the atom count, " f"got: {lines[0].strip()!r}" ) atom_lines = lines[2:] # skip count and comment atoms: list[Atomtuple] = [] for idx, line in enumerate(atom_lines): parts = line.split() if len(parts) < 4: continue # skip blank / malformed lines element = parts[0] try: x, y, z = float(parts[1]), float(parts[2]), float(parts[3]) except ValueError: continue label = f"{element}{idx + 1}" atoms.append( Atomtuple(label=label, type=element, x=x, y=y, z=z, part=0) ) if len(atoms) != natoms: raise ValueError( f"XYZ file declares {natoms} atoms but {len(atoms)} were " f"parsed from {path}" ) return atoms Fastmolwidget-version-0.5.1/src/fastmolwidget/molecule2D.py000066400000000000000000001272751516714232100240360ustar00rootroot00000000000000from __future__ import annotations from fastmolwidget.atoms import get_radius_from_element, element2color from fastmolwidget.sdm import Atomtuple """ A versatile 2D/3D molecule drawing widget for PyQt/PySide. Renders molecules as ORTEP-style thermal ellipsoid plots (when anisotropic displacement parameters are provided) or as simple ball-and-stick diagrams. The widget supports interactive mouse rotation, zooming, and panning. Feed it with a list of :class:`~finalcif.displaymol.sdm.Atomtuple` objects whose fields are: - **label**: Atom name, e.g. ``'C3'``. - **type**: Element symbol as string, e.g. ``'C'``. - **x, y, z**: Atom position in Cartesian coordinates (Ã…ngströms). - **part**: Disorder part in SHELX notation (0 = all parts, ..., -1, -2, 1, 2, ...). - **symm_matrix**: Optional 3×3 fractional rotation matrix used to rotate the ADP tensor for symmetry-generated atoms. Mouse controls (inside :class:`MoleculeWidget`): - **Left drag**: Rotate the molecule. - **Right drag**: Zoom in / out. - **Middle drag**: Pan the view. - **Scroll wheel**: Increase / decrease label font size. - **Left click**: Select a single atom or bond (clears previous selection). - **Ctrl + Left click**: Toggle selection of multiple atoms and bonds. """ from dataclasses import dataclass from math import sqrt, cos, sin, dist, radians, atan2, degrees, pi from pathlib import Path import numpy as np from qtpy import QtWidgets, QtCore, QtGui from qtpy.QtCore import Qt, QRectF from qtpy.QtGui import QPainter, QPen, QBrush, QColor, QMouseEvent, QPalette, QImage, QResizeEvent, QWheelEvent, \ QRadialGradient, QLinearGradient, QTransform def calc_volume(a: float, b: float, c: float, alpha: float, beta: float, gamma: float) -> float: ca, cb, cg = cos(radians(alpha)), cos(radians(beta)), cos(radians(gamma)) return a * b * c * sqrt(1 + 2 * ca * cb * cg - ca ** 2 - cb ** 2 - cg ** 2) @dataclass(slots=True) class RenderItem: """A single renderable element (atom or bond) in the z-ordered draw list. :param is_bond: ``True`` for a bond, ``False`` for an atom. :param z_order: Depth value used to sort back-to-front for the painter's algorithm. :param atom1: The first (or only) atom involved. :param atom2: The second atom of a bond, or ``None`` for an atom item. """ is_bond: bool z_order: float = 0.0 atom1: Atom = None atom2: Atom | None = None class MoleculeWidget(QtWidgets.QWidget): """Interactive Qt widget that renders a molecule as a 2D projection. Supports ORTEP-style anisotropic displacement parameter (ADP) ellipsoids at 50 % probability level, isotropic spheres, and simple ball-and-stick representations. The molecule can be rotated (left-drag), zoomed (right-drag), and panned (middle-drag) with the mouse. Typical usage:: widget = MoleculeWidget(parent) widget.open_molecule(atoms=atom_list, cell=cell_params, adps=adp_dict) :param parent: Optional parent widget. """ atomClicked = QtCore.Signal(str) bondClicked = QtCore.Signal(str, str) def __init__(self, parent: QtGui.QWidget = None): super().__init__(parent) self._astar = None self._bstar = None self._cstar = None self._amatrix = None self._adp_map = None self._cell = None self._factor = 1.0 self.atoms_size = 12 self.fontsize = 13 self.bond_width = 3 self.labels = True self._show_adps = True self.bond_drawer = self._draw_bond_rounded self.show_hydrogens_flag = True # Track selected atoms and bonds as sets for multi-selection self.selected_atoms: set[str] = set() self.selected_bonds: set[tuple[str, str]] = set() # scaling factor for ADP ellipsoids in screen coordinates # 1.5382 is the standard ORTEP scaling factor for 50% probability: self.adp_scale = 1.5382 self.molecule_center = np.array([0, 0, 0]) self.molecule_radius = 10 self._lastPos = self.pos() self._pressPos = self.pos() self._painter: None | QPainter = None self.x_angle = 0 self.y_angle = 0 self.scale = 150.0 self.cx_global = 0.0 self.cy_global = 0.0 # Cumulative rotation matrix to preserve orientation during grow self.cumulative_R = np.eye(3, dtype=np.float32) # Color caches self.bond_color = QColor('#555555') self.fallback_pen_color = QColor(QtCore.Qt.GlobalColor.black) self.adp_pen_color = QColor(0, 0, 0, 255) # 3D Cylinder gradient colors for bonds self.bond_grad_dark = QColor(60, 60, 60) self.bond_grad_light = QColor(140, 140, 140) self.bond_grad_shadow = QColor(10, 10, 10) bg = QLinearGradient(0, 1, 0, -1) bg.setColorAt(0.0, self.bond_grad_dark) bg.setColorAt(0.2, self.bond_grad_light) bg.setColorAt(1.0, self.bond_grad_shadow) self.bond_brush = QBrush(bg) pal = QPalette() pal.setColor(QtGui.QPalette.ColorRole.Window, QtCore.Qt.GlobalColor.white) self.setAutoFillBackground(True) self.setPalette(pal) self.layout = QtWidgets.QVBoxLayout(self) self.layout.setContentsMargins(0, 0, 0, 0) self.setLayout(self.layout) self.atoms: list[Atom] = [] self.connections = () self.objects: list[RenderItem] = [] self.screen_center = [self.width() / 2, self.height() / 2] self.zoom = 1.1 # Numpy arrays for fast vectorized rotation self._coords_array = np.empty((0, 3)) self._ucart_array = np.empty((0, 3, 3)) self._has_adp = np.empty(0, dtype=bool) self._eigenvalues_array = np.empty((0, 3)) self._eigenvectors_array = np.empty((0, 3, 3)) self._u_inv_array = np.empty((0, 3, 3)) self.mouse_pressed = False self.labels = True self.setFocusPolicy(Qt.FocusPolicy.StrongFocus) self.setContextMenuPolicy(Qt.ContextMenuPolicy.CustomContextMenu) self.atomClicked.connect(lambda x: print(f"Atom Selected: {x}")) self.bondClicked.connect(lambda x, y: print(f"Bond Selected: {x}-{y}")) def set_background_color(self, color: QColor): """Set the background color of the widget.""" self.bg_color = color palette = self.palette() palette.setColor(QPalette.ColorRole.Window, color) self.setPalette(palette) def sizeHint(self) -> QtCore.QSize: """Preferred starting size so the render area stays visible in layouts.""" return QtCore.QSize(640, 480) def minimumSizeHint(self) -> QtCore.QSize: """Reasonable minimum size for molecule rendering.""" return QtCore.QSize(320, 220) def _adp_intersection_line_width(self) -> float: """Return a zoom-aware stroke width for ADP intersection lines.""" return max(1.0, min(6.0, self._factor * 3.0)) def set_bond_width(self, width: int): """Set the width of the bonds.""" self.bond_width = width self.update() def set_labels_visible(self, visible: bool): """Toggle visibility of atom labels.""" self.labels = visible self.update() def show_hydrogens(self, value: bool): """Toggle display of hydrogen atoms and their bonds.""" self.show_hydrogens_flag = value self.update() def reset_view(self): """Reset zoom and rotation to defaults.""" self.zoom = 1.0 self.x_angle = 180.0 self.y_angle = 180.0 self.z_angle = 0.0 self.x_shift_screen = 0 self.y_shift_screen = 0 self.cumulative_R = np.eye(3, dtype=np.float32) self.update() def setLabelFont(self, font_size: int): """Set the pixel size used for atom labels and schedule a repaint.""" if font_size < 0: font_size = 1 self.fontsize = font_size self.update() def clear(self) -> None: """Remove all atoms and bonds from the widget.""" self.open_molecule(atoms=[]) def show_labels(self, value: bool): """Toggle the display of non-hydrogen atom labels.""" self.labels = value self.update() def show_adps(self, value: bool): """Toggle the display of ADP ellipsoids / isotropic spheres.""" self._show_adps = value self.update() def show_round_bonds(self, bond_type: bool = True): """Switch between flat and 3D-shaded (rounded) bond rendering.""" if not bond_type: self.bond_drawer = self._draw_bond else: self.bond_drawer = self._draw_bond_rounded self.update() def open_molecule(self, atoms: list[Atomtuple], cell: tuple[float, float, float, float, float, float] | None = None, adps: dict[str, tuple[float, float, float, float, float, float]] | None = None, keep_view: bool = False) -> None: """ Loads a new molecule and completely resets the view (zoom, pan, rotation). """ self._load_molecule(atoms, cell, adps, keep_view=keep_view) def grow_molecule(self, atoms: list[Atomtuple], cell: tuple[float, float, float, float, float, float] | None = None, adps: dict[str, tuple[float, float, float, float, float, float]] | None = None) -> None: """Updates the molecule while preserving the current view (zoom, pan, rotation).""" self._load_molecule(atoms, cell, adps, keep_view=True) def _load_molecule(self, atoms: list[Atomtuple], cell: tuple[float, float, float, float, float, float] | None = None, adps: dict[str, tuple[float, float, float, float, float, float]] | None = None, keep_view: bool = False) -> None: self._cell = cell self._adp_map = adps if adps is not None else {} if self._cell is not None and self._show_adps: self.calc_amatrix() self.atoms.clear() self.make_adps(atoms) self.connections = self.get_conntable_from_atoms() if not keep_view: self.get_center_and_radius() self.cumulative_R = np.eye(3, dtype=np.float32) self.selected_atoms.clear() self.selected_bonds.clear() self.objects.clear() for n1, n2 in self.connections: at1 = self.atoms[n1] at2 = self.atoms[n2] self.objects.append(RenderItem(is_bond=True, atom1=at1, atom2=at2)) for atom in self.atoms: if atom.type_ in ('H', 'D'): atom.u_iso = 0.01 self.objects.append(RenderItem(is_bond=False, atom1=atom)) # Build numpy arrays for fully vectorized rotation self._coords_array = np.array([at.coordinate for at in self.atoms]) self._ucart_array = np.zeros((len(self.atoms), 3, 3)) self._has_adp = np.zeros(len(self.atoms), dtype=bool) self._eigenvalues_array = np.zeros((len(self.atoms), 3)) self._eigenvectors_array = np.zeros((len(self.atoms), 3, 3)) self._u_inv_array = np.zeros((len(self.atoms), 3, 3)) # Apply accumulated rotation to the new coordinates if keep_view and not np.allclose(self.cumulative_R, np.eye(3)): self._coords_array = np.dot(self._coords_array - self.molecule_center, self.cumulative_R.T) + self.molecule_center for i, at in enumerate(self.atoms): if keep_view and not np.allclose(self.cumulative_R, np.eye(3)): at.coordinate = self._coords_array[i] at.z = at.coordinate[2] if at.u_cart is not None: if keep_view and not np.allclose(self.cumulative_R, np.eye(3)): # Rotate the ADP tensor before computing eigenvectors/values at.u_cart = np.matmul(self.cumulative_R, np.matmul(at.u_cart, self.cumulative_R.T)) try: evals, evecs = np.linalg.eigh(at.u_cart) if np.any(evals <= 0): at.adp_valid = False else: at.adp_valid = True u_invers = np.linalg.inv(at.u_cart) self._ucart_array[i] = at.u_cart self._eigenvalues_array[i] = evals self._eigenvectors_array[i] = evecs self._u_inv_array[i] = u_invers self._has_adp[i] = True at.u_eigvals = evals at.u_eigvecs = evecs at.u_inv = u_invers except np.linalg.LinAlgError: at.adp_valid = False at.u_cart = None at.u_iso = None if not keep_view: self._factor = min(self.width(), self.height()) / 2 / self.molecule_radius * self.zoom / 100 self.atoms_size = self._factor * 70 self.update() def calc_amatrix(self): """Compute the orthogonalisation matrix and reciprocal-lattice lengths.""" a, b, c, alpha, beta, gamma = self._cell V = calc_volume(a, b, c, alpha, beta, gamma) # reciprocal lattice vectors self._astar = (b * c * sin(radians(alpha))) / V self._bstar = (c * a * sin(radians(beta))) / V self._cstar = (a * b * sin(radians(gamma))) / V # orthogonalization matrix (fractional -> cartesian) self._amatrix = np.array([ [a, b * cos(radians(gamma)), c * cos(radians(beta))], [0, b * sin(radians(gamma)), c * (cos(radians(alpha)) - cos(radians(beta)) * cos(radians(gamma))) / sin(radians(gamma))], [0, 0, V / (a * b * sin(radians(gamma)))] ], dtype=float) def make_adps(self, atoms: list[Atomtuple]) -> None: """Convert Atomtuples to internal :class:`Atom` objects with Cartesian ADPs.""" self.atoms.clear() name_counts = {} for at in atoms: base_name = at.label count = name_counts.get(base_name, 0) if count == 0: internal_name = base_name else: internal_name = f"{base_name}>>{count}" name_counts[base_name] = count + 1 a = Atom(at.x, at.y, at.z, internal_name, at.type, at.part) if self._adp_map and self._cell and base_name in self._adp_map: try: uvals = self._adp_map[base_name] symm_matrix = getattr(at, 'symm_matrix', None) if symm_matrix is not None: symm_matrix = np.array(symm_matrix, dtype=float) a.u_cart = self._uij_to_cart(uvals, symm_matrix) a.u_iso = np.trace(a.u_cart) / 3.0 except Exception: a.u_cart = None a.u_iso = None self.atoms.append(a) def resizeEvent(self, event: QResizeEvent) -> None: super().resizeEvent(event) def paintEvent(self, event: QtGui.QPaintEvent) -> None: """Repaint the widget by re-rendering the molecule scene.""" if self.atoms: self._painter = QPainter(self) self._painter.setRenderHint(QPainter.RenderHint.Antialiasing) font = self._painter.font() font.setPixelSize(self.fontsize) self._painter.setFont(font) try: self.draw() except (ValueError, IndexError) as e: print(f'Draw structure crashed: {e}') self._painter.end() def mousePressEvent(self, event: QMouseEvent) -> None: """Record the initial cursor position for subsequent drag operations.""" self._lastPos = event.position() self._pressPos = event.position() def mouseReleaseEvent(self, event: QMouseEvent) -> None: """Detect clicks on atoms or bonds and emit corresponding signals.""" if event.button() == QtCore.Qt.MouseButton.LeftButton: dx = event.position().x() - self._pressPos.x() dy = event.position().y() - self._pressPos.y() if abs(dx) < 5 and abs(dy) < 5: x = event.position().x() y = event.position().y() clicked_atom = None clicked_bond = None front_z = float('inf') # Check all objects to find the single one that is most in front for item in self.objects: # Skip hidden hydrogens if not self.show_hydrogens_flag: if item.atom1.type_ in ('H', 'D') or (item.is_bond and item.atom2.type_ in ('H', 'D')): continue if item.is_bond: if self.is_point_near_bond(item.atom1, item.atom2, x, y): if item.z_order < front_z: front_z = item.z_order clicked_bond = tuple(sorted((item.atom1.name, item.atom2.name))) clicked_atom = None else: if self.is_point_inside_atom(item.atom1, x, y): if item.z_order < front_z: front_z = item.z_order clicked_atom = item.atom1 clicked_bond = None # Update selection state modifiers = event.modifiers() ctrl_pressed = bool(modifiers & Qt.KeyboardModifier.ControlModifier) selection_changed = False if clicked_atom: if ctrl_pressed: if clicked_atom.name in self.selected_atoms: self.selected_atoms.remove(clicked_atom.name) else: self.selected_atoms.add(clicked_atom.name) else: self.selected_atoms = {clicked_atom.name} self.selected_bonds.clear() selection_changed = True self.atomClicked.emit(clicked_atom.name) elif clicked_bond: if ctrl_pressed: if clicked_bond in self.selected_bonds: self.selected_bonds.remove(clicked_bond) else: self.selected_bonds.add(clicked_bond) else: self.selected_bonds = {clicked_bond} self.selected_atoms.clear() selection_changed = True self.bondClicked.emit(clicked_bond[0], clicked_bond[1]) else: if not ctrl_pressed and (self.selected_atoms or self.selected_bonds): self.selected_atoms.clear() self.selected_bonds.clear() selection_changed = True if selection_changed: self.update() super().mouseReleaseEvent(event) def is_point_inside_atom(self, atom: Atom, px: float, py: float) -> bool: """Check if a screen coordinate is inside the atom's drawn 2D projection.""" cx = atom.screenx cy = atom.screeny dx = px - cx dy = py - cy if self._show_adps and atom.u_cart is not None: a = atom.u_cart[0, 0] b = atom.u_cart[0, 1] c = atom.u_cart[1, 1] T = a + c D = a * c - b * b diff = T * T * 0.25 - D if diff >= 0: sq = sqrt(diff) eig1 = T * 0.5 - sq eig2 = T * 0.5 + sq if eig1 > 0 and eig2 > 0: r1 = sqrt(eig1) * self.scale * self.adp_scale r2 = sqrt(eig2) * self.scale * self.adp_scale if abs(b) > 1e-8: angle = degrees(atan2(eig1 - a, b)) else: angle = 0.0 if a < c else 90.0 rad = radians(angle) cos_a = cos(rad) sin_a = sin(rad) # Transform to ellipse local coordinates local_x = dx * cos_a + dy * sin_a local_y = -dx * sin_a + dy * cos_a if (local_x ** 2 / r1 ** 2) + (local_y ** 2 / r2 ** 2) <= 1.0: return True return False # Fallback for isotropic spheres or fixed-size circles circle_size = self.atoms_size if self._show_adps and atom.u_iso is not None: r = sqrt(atom.u_iso) * self.scale * self.adp_scale circle_size = r * 2 radius = circle_size / 2 return dx ** 2 + dy ** 2 <= radius ** 2 def is_point_near_bond(self, at1: Atom, at2: Atom, px: float, py: float) -> bool: """Check if a screen coordinate is sufficiently close to a drawn bond segment.""" line_data = self._get_bond_line(at1, at2) if not line_data: return False x1, y1, x2, y2, dynamic_width = line_data line_vec = np.array([x2 - x1, y2 - y1]) p_vec = np.array([px - x1, py - y1]) line_len_sq = np.dot(line_vec, line_vec) if line_len_sq == 0.0: return False t = max(0, min(1, np.dot(p_vec, line_vec) / line_len_sq)) proj = np.array([x1, y1]) + t * line_vec dist_sq = (px - proj[0]) ** 2 + (py - proj[1]) ** 2 # Add 4 extra pixels of hit area tolerance around the bond tolerance = max(5.0, dynamic_width / 2.0 + 4.0) return dist_sq <= tolerance ** 2 def wheelEvent(self, event: QWheelEvent): """Increase or decrease the label font size on scroll.""" if event.angleDelta().y() > 0: self.setLabelFont(self.fontsize + 2) elif event.angleDelta().y() < 0: self.setLabelFont(self.fontsize - 2) def save_image(self, filename: Path, image_scale: float = 1.5) -> None: """Render the current molecule view to an image file.""" image = QImage(self.size() * image_scale, QImage.Format.Format_RGB32) image.fill(Qt.GlobalColor.white) painter = QPainter(image) painter.scale(image_scale, image_scale) self.render(painter, QtCore.QPoint(0, 0)) painter.end() image.save(str(filename.resolve())) def rotate_x(self) -> np.typing.NDArray[np.float32]: """Return a 3×3 rotation matrix around the X axis by :attr:`x_angle` radians.""" return np.array([ [1, 0, 0], [0, cos(self.x_angle), -sin(self.x_angle)], [0, sin(self.x_angle), cos(self.x_angle)], ], dtype=np.float32) def rotate_y(self) -> np.typing.NDArray[np.float32]: """Return a 3×3 rotation matrix around the Y axis by :attr:`y_angle` radians.""" return np.array([ [cos(self.y_angle), 0, sin(self.y_angle)], [0, 1, 0], [-sin(self.y_angle), 0, cos(self.y_angle)], ], dtype=np.float32) def _uij_to_cart(self, uvals: tuple[float, float, float, float, float, float], symm_matrix: np.ndarray | None = None) -> np.ndarray: """Convert fractional *Uij* displacement parameters to a Cartesian tensor.""" U11, U22, U33, U23, U13, U12 = uvals Uij = np.array([[U11, U12, U13], [U12, U22, U23], [U13, U23, U33]], dtype=float) # Apply the fractional rotation part of the symmetry operation. if symm_matrix is not None: Uij = symm_matrix.T @ Uij @ symm_matrix N = np.diag([self._astar, self._bstar, self._cstar]) Ucart = self._amatrix.dot(N).dot(Uij).dot(N.T).dot(self._amatrix.T) return Ucart def mouseMoveEvent(self, event: QMouseEvent) -> None: """Dispatch drag events to rotate, zoom, or pan depending on the mouse button.""" if event.buttons() == QtCore.Qt.MouseButton.LeftButton: self.rotate_molecule(event) elif event.buttons() == QtCore.Qt.MouseButton.RightButton: self.zoom_molecule(event) elif event.buttons() == QtCore.Qt.MouseButton.MiddleButton: self.pan_molecule(event) self._lastPos = event.position() def pan_molecule(self, event): """Translate the molecule center based on the middle-button drag delta.""" self.molecule_center[0] += (self._lastPos.x() - event.position().x()) / 50 self.molecule_center[1] += (self._lastPos.y() - event.position().y()) / 50 self.update() def zoom_molecule(self, event: QMouseEvent): """Adjust the zoom / scale factor based on the right-button drag delta.""" self._factor += (self._lastPos.y() - event.position().y()) / 350 self._factor = max(0.005, self._factor) self.zoom -= (self._lastPos.y() - event.position().y()) / 350 self.atoms_size = abs(self._factor * 70) self.update() def rotate_molecule(self, event: QMouseEvent): """Rotate the molecule around X and Y axes using the left-button drag delta.""" self.y_angle = -(event.position().x() - self._lastPos.x()) / 80 self.x_angle = (event.position().y() - self._lastPos.y()) / 80 R_y = self.rotate_y() R_x = self.rotate_x() R = np.dot(R_x, R_y) # Track the cumulative rotation matrix self.cumulative_R = np.dot(R, self.cumulative_R) # Single bulk vector rotation instead of individual loops if self.atoms: self._coords_array = np.dot(self._coords_array - self.molecule_center, R.T) + self.molecule_center if np.any(self._has_adp): self._ucart_array = np.matmul(R, np.matmul(self._ucart_array, R.T)) self._eigenvectors_array = np.matmul(R, self._eigenvectors_array) self._u_inv_array = np.matmul(R, np.matmul(self._u_inv_array, R.T)) for i, at in enumerate(self.atoms): at.coordinate = self._coords_array[i] at.z = at.coordinate[2] # cache explicit z property for fast sorting if self._has_adp[i]: at.u_cart = self._ucart_array[i] at.u_eigvecs = self._eigenvectors_array[i] at.u_inv = self._u_inv_array[i] self.update() def get_spherical_radius(self, atom: Atom) -> float: """Return an approximate isotropic radius for UI purposes (e.g. label offset).""" if self._show_adps and atom.u_iso is not None: return sqrt(atom.u_iso) # * self.adp_scale return 0.23 def get_directional_radius(self, atom: Atom, v: np.ndarray) -> float: """Return the distance from the atom centre to its ellipsoid surface along *v*.""" d = np.linalg.norm(v) if d < 1e-8: return 0.23 if not atom.adp_valid: return 0.23 if self._show_adps and atom.u_inv is not None: u = v / d val = np.dot(u, np.dot(atom.u_inv, u)) if val > 0: return self.adp_scale / sqrt(val) # Fallback to sphere if self._show_adps and atom.u_iso is not None: return sqrt(atom.u_iso) * self.adp_scale return 0.23 def draw(self) -> None: """Execute the main rendering pass.""" self.scale = self._factor * 150 self.screen_center = [self.width() / 2, self.height() / 2] self.cx_global = self.screen_center[0] - self.molecule_center[0] * self.scale self.cy_global = self.screen_center[1] - self.molecule_center[1] * self.scale hydrogens = ('H', 'D') # Precise 2D centers for atom in self.atoms: c = atom.coordinate atom.screenx = c[0] * self.scale + self.cx_global atom.screeny = c[1] * self.scale + self.cy_global self.calculate_z_order() for item in self.objects: if not self.show_hydrogens_flag: if item.atom1.type_ in hydrogens or (item.is_bond and item.atom2.type_ in hydrogens): continue if item.is_bond: self.bond_drawer(item.atom1, item.atom2) else: self.draw_atom(item.atom1) if self.labels and item.atom1.type_ not in hydrogens: self.draw_label(item.atom1) self._painter.end() def calculate_z_order(self): """Sort :attr:`objects` back-to-front by depth for the painter's algorithm.""" for item in self.objects: if item.is_bond: item.z_order = (item.atom1.z + item.atom2.z) / 2.0 else: item.z_order = item.atom1.z self.objects.sort(reverse=True, key=lambda item: item.z_order) def get_center_and_radius(self): """Compute the bounding sphere of the current atom set.""" min_ = [999999, 999999, 999999] max_ = [-999999, -999999, -999999] for at in self.atoms: for j in reversed(range(3)): v = at.coordinate[j] min_[j] = min(min_[j], v) max_[j] = max(max_[j], v) c = np.array([0, 0, 0], dtype=np.float32) for j in reversed(range(3)): c[j] = (max_[j] + min_[j]) / 2 r = 0 for atom in self.atoms: d = dist(atom.coordinate, c) + 1.5 r = max(r, d) self.molecule_center = np.array(c, dtype=np.float32) self.molecule_radius = r or 10 def _get_bond_line(self, at1: Atom, at2: Atom) -> tuple[float, float, float, float, int] | None: """Calculate the 2D projected line segment and width for a bond.""" c1 = at1.coordinate c2 = at2.coordinate v = c2 - c1 d = np.linalg.norm(v) r1 = self.get_directional_radius(at1, v) r2 = self.get_directional_radius(at2, -v) if d <= r1 + r2: return None v_norm = v / d p1 = c1 + v_norm * r1 p2 = c2 - v_norm * r2 x1 = p1[0] * self.scale + self.cx_global y1 = p1[1] * self.scale + self.cy_global x2 = p2[0] * self.scale + self.cx_global y2 = p2[1] * self.scale + self.cy_global dynamic_width = max(1, int(self.bond_width * self._factor * 5)) return x1, y1, x2, y2, dynamic_width def _draw_bond_selection(self, x1: float, y1: float, x2: float, y2: float, dynamic_width: int): """Draws a crisp cyan outline behind a selected bond.""" sel_width = dynamic_width + max(4, int(12 * self._factor)) pen = QPen(QColor(0, 190, 255), sel_width, Qt.PenStyle.SolidLine) pen.setCapStyle(Qt.PenCapStyle.RoundCap) self._painter.setPen(pen) self._painter.drawLine(int(x1), int(y1), int(x2), int(y2)) def _draw_bond_rounded(self, at1: Atom, at2: Atom): """Draw a 3D-shaded (cylinder-like) bond between two atoms.""" line_data = self._get_bond_line(at1, at2) if not line_data: return x1, y1, x2, y2, dynamic_width = line_data dx = x2 - x1 dy = y2 - y1 length = sqrt(dx * dx + dy * dy) if length < 0.0001: return # Check Selection bond_key = tuple(sorted((at1.name, at2.name))) if bond_key in self.selected_bonds: self._draw_bond_selection(x1, y1, x2, y2, dynamic_width) # 2D Normal vector nx = -dy / length ny = dx / length # Align normal to point towards the global light source (Top-Left is approx -1, -1) Lx, Ly = -1.0, -1.0 if (nx * Lx + ny * Ly) < 0: nx = -nx ny = -ny t = QTransform(ny * dynamic_width / 2.0, -nx * dynamic_width / 2.0, nx * dynamic_width / 2.0, ny * dynamic_width / 2.0, x1, y1) self.bond_brush.setTransform(t) pen = QPen(self.bond_brush, dynamic_width, Qt.PenStyle.SolidLine) pen.setCapStyle(Qt.PenCapStyle.RoundCap) # Creates perfect elliptical intersection blend self._painter.setPen(pen) self._painter.drawLine(int(x1), int(y1), int(x2), int(y2)) def _draw_bond(self, at1: Atom, at2: Atom) -> None: """Draw a flat single-colour bond between two atoms.""" line_data = self._get_bond_line(at1, at2) if not line_data: return x1, y1, x2, y2, dynamic_width = line_data # Check Selection bond_key = tuple(sorted((at1.name, at2.name))) if bond_key in self.selected_bonds: self._draw_bond_selection(x1, y1, x2, y2, dynamic_width) pen = QPen(self.bond_color, dynamic_width, Qt.PenStyle.SolidLine) pen.setCapStyle(Qt.PenCapStyle.RoundCap) self._painter.setPen(pen) self._painter.drawLine(int(x1), int(y1), int(x2), int(y2)) # Bounding rect for a unit circle, used by _draw_principal_arcs with QTransform _UNIT_RECT = QRectF(-1.0, -1.0, 2.0, 2.0) def _draw_principal_arcs(self, atom: Atom, r1: float, r2: float, angle: float) -> None: """Draw ORTEP-style curved arcs for the three principal planes of the ADP ellipsoid.""" if getattr(atom, 'u_eigvals', None) is None or np.any(atom.u_eigvals <= 0): self._painter.drawLine(int(-r1), 0, int(r1), 0) self._painter.drawLine(0, int(-r2), 0, int(r2)) return eigenvalues = atom.u_eigvals eigenvectors = atom.u_eigvecs angle_rad = radians(angle) cos_a = cos(angle_rad) sin_a = sin(angle_rad) c = self.adp_scale s = self.scale # Use cosmetic pen so line width is independent of the QTransform scale pen = self._painter.pen() pen.setCosmetic(True) pen.setWidthF(self._adp_intersection_line_width()) self._painter.setPen(pen) self._painter.setBrush(Qt.BrushStyle.NoBrush) base_transform = self._painter.transform() # Each principal plane is normal to one eigenvector and spanned by the other two plane_pairs = ((1, 2), (0, 2), (0, 1)) for i_ax, j_ax in plane_pairs: li = eigenvalues[i_ax] lj = eigenvalues[j_ax] if li <= 0 or lj <= 0: continue ri_3d = c * sqrt(li) rj_3d = c * sqrt(lj) vi = eigenvectors[:, i_ax] vj = eigenvectors[:, j_ax] Ax = s * ri_3d * (vi[0] * cos_a + vi[1] * sin_a) Bx = s * rj_3d * (vj[0] * cos_a + vj[1] * sin_a) Ay = s * ri_3d * (-vi[0] * sin_a + vi[1] * cos_a) By = s * rj_3d * (-vj[0] * sin_a + vj[1] * cos_a) arc_xform = QTransform(Ax, Ay, Bx, By, 0.0, 0.0) self._painter.setTransform(arc_xform * base_transform) Az = ri_3d * vi[2] Bz = rj_3d * vj[2] z_amp = sqrt(Az * Az + Bz * Bz) if z_amp < 1e-8: self._painter.drawArc(self._UNIT_RECT, 0, 5760) else: phi_z = atan2(Bz, Az) start_deg = degrees(-(phi_z + 1.5 * pi)) self._painter.drawArc(self._UNIT_RECT, int(start_deg * 16), 2880) # Restore the original painter transform self._painter.setTransform(base_transform) def _draw_selection(self, r1: float, r2: float): """Draws a crisp, thick cyan outline to indicate selection.""" padding = 4.0 # pixels pen = QPen(QColor(0, 190, 255), max(3, 12 * self._factor), Qt.PenStyle.SolidLine) pen.setJoinStyle(Qt.PenJoinStyle.RoundJoin) self._painter.setPen(pen) self._painter.setBrush(Qt.BrushStyle.NoBrush) self._painter.drawEllipse(QRectF(-r1 - padding, -r2 - padding, (r1 + padding) * 2, (r2 + padding) * 2)) def draw_atom(self, atom: Atom) -> None: """Draw a single atom as an ADP ellipsoid, isotropic sphere, or fixed-size circle.""" if self._show_adps and atom.u_cart is not None: if not atom.adp_valid: self._draw_invalid_adp(atom) return cx = atom.screenx cy = atom.screeny if self._show_adps and atom.u_cart is not None: a = atom.u_cart[0, 0] b = atom.u_cart[0, 1] c = atom.u_cart[1, 1] T = a + c D = a * c - b * b diff = T * T * 0.25 - D if diff >= 0: sq = sqrt(diff) eig1 = T * 0.5 - sq eig2 = T * 0.5 + sq if eig1 > 0 and eig2 > 0: r1 = sqrt(eig1) * self.scale * self.adp_scale r2 = sqrt(eig2) * self.scale * self.adp_scale if abs(b) > 1e-8: angle = degrees(atan2(eig1 - a, b)) else: angle = 0.0 if a < c else 90.0 self._painter.save() self._painter.translate(cx, cy) self._painter.rotate(angle) # Draw selection outline matching the ellipsoid shape if atom.name in self.selected_atoms: self._draw_selection(r1, r2) max_r = max(r1, r2) sx, sy = -max_r * 0.3, -max_r * 0.3 rad = radians(angle) fx = sx * cos(rad) + sy * sin(rad) fy = -sx * sin(rad) + sy * cos(rad) t = QTransform() t.translate(fx, fy) t.scale(max_r * 1.5, max_r * 1.5) atom.adp_brush.setTransform(t) pen = QPen(self.adp_pen_color, 1, Qt.PenStyle.SolidLine) self._painter.setBrush(atom.adp_brush) self._painter.setPen(pen) self._painter.drawEllipse(QRectF(-r1, -r2, 2 * r1, 2 * r2)) cross_pen = QPen(QColor(0, 0, 0, 120), self._adp_intersection_line_width(), Qt.PenStyle.SolidLine) cross_pen.setCosmetic(True) self._painter.setPen(cross_pen) self._draw_principal_arcs(atom, r1, r2, angle) self._painter.restore() return circle_size = self.atoms_size if self._show_adps and atom.u_iso is not None: r = sqrt(atom.u_iso) * self.scale * self.adp_scale circle_size = r * 2 radius = circle_size / 2 self._painter.save() self._painter.translate(cx, cy) # Draw selection outline for spheres if atom.name in self.selected_atoms: self._draw_selection(radius, radius) self._painter.setPen(QPen(self.fallback_pen_color, 1, Qt.PenStyle.SolidLine)) self._painter.setBrush(atom.sphere_brush) self._painter.drawEllipse(QRectF(-radius, -radius, circle_size, circle_size)) self._painter.restore() def _draw_invalid_adp(self, atom: Atom) -> None: cx = atom.screenx cy = atom.screeny size = self.atoms_size self._painter.save() self._painter.translate(cx, cy) # Selection highlight if atom.name in self.selected_atoms: self._draw_selection(size / 2, size / 2) # Cube points (isometric projection) s = size * 0.4 dx = size * 0.3 dy = -size * 0.3 # Front face fl = QtCore.QPointF(-s - dx / 2, s - dy / 2) fr = QtCore.QPointF(s - dx / 2, s - dy / 2) tl = QtCore.QPointF(-s - dx / 2, -s - dy / 2) tr = QtCore.QPointF(s - dx / 2, -s - dy / 2) # Back face visible corners btl = QtCore.QPointF(-s + dx / 2, -s + dy / 2) btr = QtCore.QPointF(s + dx / 2, -s + dy / 2) bbr = QtCore.QPointF(s + dx / 2, s + dy / 2) # Faces front_face = [tl, tr, fr, fl] top_face = [tl, btl, btr, tr] right_face = [tr, btr, bbr, fr] # Colors for shading (light source top-left) color_base = atom.color color_light = atom.color_light color_dark = atom.color_dark pen = QPen(self.fallback_pen_color, 1) self._painter.setPen(pen) # Draw faces with simple shading self._painter.setBrush(QBrush(color_light)) self._painter.drawPolygon(QtGui.QPolygonF(top_face)) self._painter.setBrush(QBrush(color_base)) self._painter.drawPolygon(QtGui.QPolygonF(front_face)) self._painter.setBrush(QBrush(color_dark)) self._painter.drawPolygon(QtGui.QPolygonF(right_face)) # self.draw_npd_text(dx, dy, s) self._painter.restore() def draw_npd_text(self, dx: float, dy: float, s: float): self._painter.setPen(QPen(Qt.GlobalColor.white)) font = self._painter.font() old_size = font.pixelSize() font.setPixelSize(max(int(self.atoms_size * 0.3), 1)) self._painter.setFont(font) front_rect = QRectF(-s - dx / 2, -s - dy / 2, 2 * s, 2 * s) self._painter.drawText(front_rect, Qt.AlignmentFlag.AlignCenter, "NPD") font.setPixelSize(old_size) self._painter.setFont(font) def draw_label(self, atom: Atom): """Draw the atom's name next to its ellipsoid/sphere.""" self._painter.setPen(QPen(QColor(100, 50, 5), 2, Qt.PenStyle.SolidLine)) r_pix = self.get_spherical_radius(atom) * self.scale self._painter.drawText(int(atom.screenx + r_pix + 2), int(atom.screeny - r_pix - 2), atom.name) def get_conntable_from_atoms(self, extra_param: float = 1.2) -> tuple: """Build a connectivity table from atomic coordinates and covalent radii.""" connections = [] h = ('H', 'D') for num1, at1 in enumerate(self.atoms, 0): for num2, at2 in enumerate(self.atoms, 0): if num1 == num2: continue if (at1.part != 0 and at2.part != 0) and at1.part != at2.part: continue d = dist(at1.coordinate, at2.coordinate) if d > 4.0: continue if (at1.radius + at2.radius) * extra_param > d: if at1.type_ in h and at2.type_ in h: continue if (num2, num1) in connections: continue connections.append((num1, num2)) return tuple(connections) class Atom: """Internal representation of a single atom for rendering.""" __slots__ = ['coordinate', 'name', 'part', 'radius', 'screenx', 'screeny', 'type_', 'u_cart', 'color', 'color_light', 'color_dark', 'u_iso', 'z', 'u_eigvals', 'u_eigvecs', 'u_inv', 'sphere_brush', 'adp_brush', 'adp_valid'] def __init__(self, x: float, y: float, z: float, name: str, type_: str, part: int) -> None: self.coordinate = np.array([x, y, z], dtype=np.float32) self.adp_valid = True self.z = z self.name = name self.part = part self.type_ = type_ self.screenx = 0 self.screeny = 0 self.radius = get_radius_from_element(type_) self.u_cart = None self.color = QColor(element2color.get(self.type_, '#000000')) # Default to black if unknown self.color_light = self.color.lighter(160) self.color_dark = self.color.darker(180) self.u_iso = None self.u_eigvals = None self.u_eigvecs = None self.u_inv = None self.sphere_brush = QBrush() sg = QRadialGradient(0.35, 0.35, 1.0) sg.setCoordinateMode(QRadialGradient.CoordinateMode.ObjectBoundingMode) sg.setColorAt(0.0, self.color_light) sg.setColorAt(0.4, self.color) sg.setColorAt(1.0, self.color_dark) self.sphere_brush = QBrush(sg) ag = QRadialGradient(0.0, 0.0, 1.0) ag.setColorAt(0.0, self.color_light) ag.setColorAt(0.4, self.color) ag.setColorAt(1.0, self.color_dark) self.adp_brush = QBrush(ag) def __repr__(self) -> str: return str((self.name, self.type_, self.coordinate)) Fastmolwidget-version-0.5.1/src/fastmolwidget/sdm.py000066400000000000000000000364671516714232100226300ustar00rootroot00000000000000# möp # # ---------------------------------------------------------------------------- # "THE BEER-WARE LICENSE" (Revision 42): # wrote this file. As long as you retain # this notice you can do whatever you want with this stuff. If we meet some day, # and you think this stuff is worth it, you can buy me a beer in return. # Daniel Kratzert # ---------------------------------------------------------------------------- # import time from collections import namedtuple from math import sqrt, cos, radians, sin, floor from typing import TYPE_CHECKING try: import sdm_cpp HAS_CPP = True except ImportError: HAS_CPP = False from fastmolwidget.atoms import get_radius_from_element from fastmolwidget.dsrmath import Array, SymmetryElement, Matrix, frac_to_cart if TYPE_CHECKING: from cif.cif_file_io import CifReader DEBUG = False Atomtuple = namedtuple('Atomtuple', ('label', 'type', 'x', 'y', 'z', 'part', 'symm_matrix'), defaults=(None,)) class SymmCards: """ Contains the list of SYMM cards """ def __init__(self): self._symmcards = [SymmetryElement(['X', 'Y', 'Z'])] def _as_str(self) -> str: return "\n".join([str(x) for x in self._symmcards]) def __repr__(self) -> str: return self._as_str() def __str__(self) -> str: return self._as_str() def __getitem__(self, item): return self._symmcards[item] def __iter__(self): yield from self._symmcards def __len__(self): return len(self._symmcards) def append(self, symmData: list) -> None: """ Add the content of a Shelxl SYMM command to generate the appropriate SymmetryElement instance. :param symmData: list of strings. eg.['1/2+X', '1/2+Y', '1/2+Z'] :return: None """ newSymm = SymmetryElement(symmData) if newSymm not in self._symmcards: self._symmcards.append(newSymm) class SDMItem: __slots__ = ['a1', 'a2', 'atom1', 'atom2', 'covalent', 'dddd', 'dist', 'symmetry_number'] def __init__(self): self.dist = 0.0 self.atom1 = None self.a1 = 0 self.atom2 = None self.a2 = 0 self.symmetry_number = 0 self.covalent = True self.dddd = 0 def __lt__(self, a2) -> bool: return True if self.dist < a2.dist else False def __eq__(self, other: 'SDMItem') -> bool: if other.a1 == self.a2 and other.a2 == self.a1: return True return False def __repr__(self): return f'{self.atom1.name} {self.atom2.name} {self.a1} {self.a2} dist: {self.dist} coval: {self.covalent} sn: {self.symmetry_number} {self.dddd}' class SDM: sdm_list: list[SDMItem] def __init__(self, atoms: tuple[list], symmlist: list, cell: tuple[float, float, float, float, float, float], centric=False): """ Calculates the shortest distance matrix 0 1 2 3 4 5 6 7 :param atoms: [Name, Element, X, Y, Z, Part, ocuupancy, molindex -> (later)] :param symmlist: :param cell: """ self.atoms = atoms self.symmcards = SymmCards() if centric: self.symmcards.append(['-X', '-Y', '-Z']) self.symmcards[-1].centric = True for s in symmlist: self.symmcards.append(s.split(',')) self.cell = cell self.cosal = cos(radians(cell[3])) self.cosbe = cos(radians(cell[4])) self.cosga = cos(radians(cell[5])) self.aga = self.cell[0] * self.cell[1] * self.cosga self.bbe = self.cell[0] * self.cell[2] * self.cosbe self.cal = self.cell[1] * self.cell[2] * self.cosal self.asq = self.cell[0] ** 2 self.bsq = self.cell[1] ** 2 self.csq = self.cell[2] ** 2 self.sdm_list = [] # list of sdmitems self.maxmol = 1 self.sdmtime = 0 def orthogonal_matrix(self) -> Matrix: """ Converts von fractional to cartesian. """ return Matrix([[self.cell[0], self.cell[1] * cos(self.cell[5]), self.cell[2] * cos(self.cell[4])], [0, self.cell[1] * sin(self.cell[5]), (self.cell[2] * (cos(self.cell[3]) - cos(self.cell[4]) * cos(self.cell[5])) / sin( self.cell[5]))], [0, 0, self.cell[6] / (self.cell[0] * self.cell[1] * sin(self.cell[5]))]]) def calc_sdm(self) -> list: t1 = time.perf_counter() h = {'H', 'D'} nlen = len(self.symmcards) symm_m = [] symm_t = [] for s in self.symmcards: symm_m.append(tuple(tuple(row) for row in s.matrix.values)) symm_t.append(tuple(s.trans)) # C++ Fast Path if HAS_CPP: coords = [[at[2], at[3], at[4]] for at in self.atoms] radii = [get_radius_from_element(at[1]) for at in self.atoms] is_h = [at[1] in h for at in self.atoms] parts = [at[5] for at in self.atoms] cpp_results = sdm_cpp.calc_sdm_cpp( coords, symm_m, symm_t, self.aga, self.bbe, self.cal, self.asq, self.bsq, self.csq, radii, is_h, parts ) for (i, j, best_n, mind, dddd, covalent) in cpp_results: sdm_item = SDMItem() sdm_item.dist = mind sdm_item.atom1 = self.atoms[i] sdm_item.atom2 = self.atoms[j] sdm_item.a1 = i sdm_item.a2 = j sdm_item.symmetry_number = best_n sdm_item.dddd = dddd sdm_item.covalent = covalent self.sdm_list.append(sdm_item) # Pure Python Fallback Path else: at2_plushalf = [(x[2] + 0.5, x[3] + 0.5, x[4] + 0.5) for x in self.atoms] aga, bbe, cal = self.aga, self.bbe, self.cal asq, bsq, csq = self.asq, self.bsq, self.csq for i, at1 in enumerate(self.atoms): x1, y1, z1 = at1[2], at1[3], at1[4] prime_array = [] for m, t in zip(symm_m, symm_t): px = x1 * m[0][0] + y1 * m[1][0] + z1 * m[2][0] + t[0] py = x1 * m[0][1] + y1 * m[1][1] + z1 * m[2][1] + t[1] pz = x1 * m[0][2] + y1 * m[1][2] + z1 * m[2][2] + t[2] prime_array.append((px, py, pz)) for j, at2 in enumerate(self.atoms): mind = 1000000.0 hma = False atp_x, atp_y, atp_z = at2_plushalf[j] sdm_item = SDMItem() for n in range(nlen): px, py, pz = prime_array[n] dx = px - atp_x dy = py - atp_y dz = pz - atp_z dpx = dx - floor(dx) - 0.5 dpy = dy - floor(dy) - 0.5 dpz = dz - floor(dz) - 0.5 A = 2.0 * (dpx * dpy * aga + dpx * dpz * bbe + dpy * dpz * cal) dk2 = dpx * dpx * asq + dpy * dpy * bsq + dpz * dpz * csq + A if dk2 > 16.0: continue dk = sqrt(dk2) if n: dk += 0.0001 if (dk > 0.01) and (mind >= dk): mind = dk sdm_item.dist = mind sdm_item.atom1 = at1 sdm_item.atom2 = at2 sdm_item.a1 = i sdm_item.a2 = j sdm_item.symmetry_number = n hma = True if not sdm_item.atom1: continue if ((sdm_item.atom1[1] not in h and sdm_item.atom2[1] not in h) and sdm_item.atom1[5] * sdm_item.atom2[5] == 0) or sdm_item.atom1[5] == sdm_item.atom2[5]: dddd = (get_radius_from_element(at1[1]) + get_radius_from_element(at2[1])) * 1.2 sdm_item.dddd = dddd else: dddd = 0.0 if sdm_item.dist < dddd: if hma: sdm_item.covalent = True else: sdm_item.covalent = False if hma: self.sdm_list.append(sdm_item) t2 = time.perf_counter() self.sdmtime = t2 - t1 print(f'Time for sdm {"(C++)" if HAS_CPP else "(Python fallback)"}:', round(self.sdmtime, 4), 's') self.sdm_list.sort() self.calc_molindex(self.atoms) need_symm = self.collect_needed_symmetry() if DEBUG: print(f"The asymmetric unit contains {self.maxmol} fragments.") return need_symm def collect_needed_symmetry(self) -> list: need_symm = [] h = ('H', 'D') symm_m = [] symm_t = [] for s in self.symmcards: symm_m.append(tuple(tuple(row) for row in s.matrix.values)) symm_t.append(tuple(s.trans)) aga, bbe, cal = self.aga, self.bbe, self.cal asq, bsq, csq = self.asq, self.bsq, self.csq # Collect needsymm list: for sdm_item in self.sdm_list: if sdm_item.covalent: if sdm_item.atom1[-1] < 1 or sdm_item.atom1[-1] > 6: continue x1, y1, z1 = sdm_item.atom1[2], sdm_item.atom1[3], sdm_item.atom1[4] x2, y2, z2 = sdm_item.atom2[2], sdm_item.atom2[3], sdm_item.atom2[4] for n, (m, t) in enumerate(zip(symm_m, symm_t)): if sdm_item.atom1[5] * sdm_item.atom2[5] != 0 and \ sdm_item.atom1[5] != sdm_item.atom2[5]: continue # Both the same atomic number and number 0 (hydrogen) if sdm_item.atom1[1] == sdm_item.atom2[1] and sdm_item.atom1[1] in h: continue px = x1 * m[0][0] + y1 * m[1][0] + z1 * m[2][0] + t[0] py = x1 * m[0][1] + y1 * m[1][1] + z1 * m[2][1] + t[1] pz = x1 * m[0][2] + y1 * m[1][2] + z1 * m[2][2] + t[2] Dx = px - x2 + 0.5 Dy = py - y2 + 0.5 Dz = pz - z2 + 0.5 fDx, fDy, fDz = floor(Dx), floor(Dy), floor(Dz) dpx = Dx - fDx - 0.5 dpy = Dy - fDy - 0.5 dpz = Dz - fDz - 0.5 if n == 0 and fDx == 0 and fDy == 0 and fDz == 0: continue A = 2.0 * (dpx * dpy * aga + dpx * dpz * bbe + dpy * dpz * cal) dk2 = dpx * dpx * asq + dpy * dpy * bsq + dpz * dpz * csq + A if dk2 <= 0.000001: continue dk = sqrt(dk2) dddd = sdm_item.dist + 0.2 if sdm_item.atom1[1] in h and sdm_item.atom2[1] in h: dddd = 1.8 if dk <= dddd: bs = [n + 1, int(5 - fDx), int(5 - fDy), int(5 - fDz), sdm_item.atom1[-1]] if bs not in need_symm: need_symm.append(bs) return need_symm def calc_molindex(self, all_atoms): # Start for George's "bring atoms together algorithm": someleft = 1 nextmol = 1 for at in all_atoms: at.append(-1) all_atoms[0][-1] = 1 while nextmol: someleft = 1 nextmol = 0 while someleft: someleft = 0 for sdm_item in self.sdm_list: if sdm_item.covalent and sdm_item.atom1[-1] * sdm_item.atom2[-1] < 0: sdm_item.atom1[-1] = self.maxmol # last item is the molindex sdm_item.atom2[-1] = self.maxmol someleft += 1 for ni, at in enumerate(all_atoms): if at[-1] < 0: nextmol = ni break if nextmol: self.maxmol += 1 all_atoms[nextmol][-1] = self.maxmol def vector_length(self, x: float, y: float, z: float) -> float: """ Calculates the vector length given in fractional coordinates. """ A = 2.0 * (x * y * self.aga + x * z * self.bbe + y * z * self.cal) return sqrt(x ** 2 * self.asq + y ** 2 * self.bsq + z ** 2 * self.csq + A) def packer(self, sdm: 'SDM', need_symm: list, with_qpeaks=False) -> list[Atomtuple]: """ Packs atoms of the asymmetric unit to real molecules. """ showatoms = [] # Append base atoms with an identity matrix identity_matrix = ((1.0, 0.0, 0.0), (0.0, 1.0, 0.0), (0.0, 0.0, 1.0)) for at in self.atoms: showatoms.append(list(at) + ['base', identity_matrix]) new_atoms = [] symm_m = [] symm_t = [] for s in self.symmcards: symm_m.append(tuple(tuple(row) for row in s.matrix.values)) symm_t.append(tuple(s.trans)) for symm in need_symm: s, h, k, l, symmgroup = symm h -= 5 k -= 5 l -= 5 s -= 1 m = symm_m[s] t = symm_t[s] for atom in self.atoms: if atom[-1] == symmgroup: x1, y1, z1 = atom[2], atom[3], atom[4] px = x1 * m[0][0] + y1 * m[1][0] + z1 * m[2][0] + t[0] + h py = x1 * m[0][1] + y1 * m[1][1] + z1 * m[2][1] + t[1] + k pz = x1 * m[0][2] + y1 * m[1][2] + z1 * m[2][2] + t[2] + l # The new atom with the symmetry matrix appended: new = [atom[0], atom[1], px, py, pz, atom[5], atom[6], atom[7], 'symmgen', m] new_atoms.append(new) isthere = False # Only add atom if its occupancy (new[5]) is greater zero: if new[5] >= 0: for existing in showatoms: if existing[5] != new[5]: continue length = sdm.vector_length(px - existing[2], py - existing[3], pz - existing[4]) if length < 0.2: isthere = True break if not isthere: showatoms.append(new) cart_atoms = [] cell = self.cell[:6] for at in showatoms: x, y, z = frac_to_cart([at[2], at[3], at[4]], cell) # at[-1] contains the symm_matrix cart_atoms.append(Atomtuple(label=at[0], type=at[1], x=x, y=y, z=z, part=at[5], symm_matrix=at[-1])) return cart_atoms if __name__ == "__main__": import sys from pathlib import Path from qtpy import QtWidgets from fastmolwidget.viewer_widget import MoleculeViewerWidget app = QtWidgets.QApplication(sys.argv) viewer = MoleculeViewerWidget(Path('tests/test-data/4060314.cif')) viewer.show() sys.exit(app.exec()) Fastmolwidget-version-0.5.1/src/fastmolwidget/tools.py000066400000000000000000000025771516714232100232000ustar00rootroot00000000000000from __future__ import annotations import itertools def to_float(st) -> float | list[float] | None: if isinstance(st, list): try: return [float(x) for x in st[-2:]] except ValueError: return None else: try: return float(st.split('(')[0]) except ValueError: return None def get_error_from_value(value: str) -> tuple[float, float]: """ Returns the error value from a number string. """ try: value = value.replace(" ", "") except AttributeError: return float(value), 0.0 if "(" in value: vval, err = value.split("(") val = vval.split('.') err = err.split(")")[0] if not err: return float(vval), 0.0 if len(val) > 1: return float(vval), int(err) * (10 ** (-1 * len(val[1]))) else: return float(vval), float(err) else: try: return float(value), 0.0 except ValueError: return 0.0, 0.0 def isnumeric(value: str) -> bool: """ Determines if a string can be converted to a number. """ value = value.split('(')[0] try: float(value) except ValueError: return False return True def grouper(inputs, n, fillvalue=None): iters = [iter(inputs)] * n return itertools.zip_longest(*iters, fillvalue=fillvalue) Fastmolwidget-version-0.5.1/src/fastmolwidget/viewer_widget.py000066400000000000000000000110571516714232100246750ustar00rootroot00000000000000""" A self-contained QWidget that embeds a :class:`~fastmolwidget.molecule2D.MoleculeWidget` together with its control bar. Usage:: viewer = MoleculeViewerWidget() viewer.load_file("structure.cif") viewer.show() """ from __future__ import annotations from pathlib import Path from qtpy import QtWidgets from fastmolwidget.loader import MoleculeLoader from fastmolwidget.molecule2D import MoleculeWidget class MoleculeViewerWidget(QtWidgets.QWidget): """A ready-to-use viewer widget that combines a :class:`MoleculeWidget` with a control bar (ADP toggle, label toggle, bond style, hydrogen visibility, and bond-width adjustment). The interface is intentionally minimal: call :meth:`load_file` to display a structure. :param parent: Optional parent widget. """ def __init__(self, parent: QtWidgets.QWidget | None = None) -> None: super().__init__(parent) # ── molecule renderer ──────────────────────────────────────────────── self._render_widget = MoleculeWidget() self._loader = MoleculeLoader(self._render_widget) # ── control bar ────────────────────────────────────────────────────── self._adp_checkbox = QtWidgets.QCheckBox("Show ADP") self._label_checkbox = QtWidgets.QCheckBox("Show Labels") self._bond_type_checkbox = QtWidgets.QCheckBox("Round Bonds") self._hydrogens_checkbox = QtWidgets.QCheckBox("Show Hydrogens") self._grow_checkbox = QtWidgets.QCheckBox("Grow") self._bw_label = QtWidgets.QLabel("Bond Width:") self._bond_width_spinbox = QtWidgets.QSpinBox() self._bond_width_spinbox.setRange(1, 15) self._bond_width_spinbox.setValue(3) # default state self._adp_checkbox.setChecked(True) self._bond_type_checkbox.setChecked(True) self._hydrogens_checkbox.setChecked(True) # wire controls to renderer self._adp_checkbox.toggled.connect(self._render_widget.show_adps) self._label_checkbox.toggled.connect(self._render_widget.show_labels) self._bond_type_checkbox.toggled.connect(self._render_widget.show_round_bonds) self._hydrogens_checkbox.toggled.connect(self._render_widget.show_hydrogens) self._bond_width_spinbox.valueChanged.connect(self._render_widget.set_bond_width) self._grow_checkbox.toggled.connect(self._loader.set_grow) # apply initial defaults to the renderer self._render_widget.set_bond_width(3) self._render_widget.show_labels(False) self._render_widget.show_round_bonds(True) # ── layout ─────────────────────────────────────────────────────────── control_bar = QtWidgets.QHBoxLayout() control_bar.addWidget(self._grow_checkbox) control_bar.addWidget(self._adp_checkbox) control_bar.addWidget(self._label_checkbox) control_bar.addWidget(self._bond_type_checkbox) control_bar.addWidget(self._hydrogens_checkbox) control_bar.addWidget(self._bw_label) control_bar.addWidget(self._bond_width_spinbox) control_bar.addStretch() vl = QtWidgets.QVBoxLayout(self) vl.addWidget(self._render_widget) vl.addLayout(control_bar) # ------------------------------------------------------------------ # Public API # ------------------------------------------------------------------ @property def render_widget(self) -> MoleculeWidget: """The underlying :class:`MoleculeWidget` (read-only).""" return self._render_widget def load_file(self, filename: str | Path) -> None: """Load a structure file and display it. The file format is determined from the extension (``.cif``, ``.res``, ``.ins``, ``.xyz``). :param filename: Path to the structure file. :raises ValueError: If the file format is not supported. :raises FileNotFoundError: If the file does not exist. """ self._loader.load_file(filename) if __name__ == '__main__': app = QtWidgets.QApplication.instance() if not app: app = QtWidgets.QApplication([]) w = MoleculeViewerWidget() #w.load_file('../../tests/test-data/p31c.cif') w.load_file('../../tests/test-data/p31c-finalcif.res') w.show() app.exec()Fastmolwidget-version-0.5.1/tests/000077500000000000000000000000001516714232100171555ustar00rootroot00000000000000Fastmolwidget-version-0.5.1/tests/test-data/000077500000000000000000000000001516714232100210435ustar00rootroot00000000000000Fastmolwidget-version-0.5.1/tests/test-data/1000006.cif000066400000000000000000000271231516714232100223410ustar00rootroot00000000000000#------------------------------------------------------------------------------ #$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176428 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000006.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000006 loop_ _publ_author_name 'Armel Le Bail' _publ_contact_author_address ; Laboratoire des Fluorures - UPRES-A 6010 Facult\'e des Sciences, Universit\'e du Maine, Avenue Olivier-Messiaen, 72085 LE MANS Cedex 9, FRANCE ; _publ_contact_author_name 'Le Bail, Armel' _journal_name_full 'Personal Communication to COD' _chemical_formula_sum 'C22 H25 Cl N2 O8' _chemical_formula_weight 480.89 _chemical_name_common 'tetracycline hydrochloride' _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.9300(9) _cell_length_b 12.7162(11) _cell_length_c 15.7085(13) _cell_measurement_reflns_used 6452 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 29.20 _cell_measurement_theta_min 2.51 _cell_volume 2183.3(3) _computing_cell_refinement 'local programs' _computing_data_collection 'Siemens SMART' _computing_data_reduction 'Siemens SAINT' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'SHELXTL and local programs' _computing_structure_refinement 'Siemens SHELXTL' _computing_structure_solution 'Siemens SHELXTL' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.915 _diffrn_measured_fraction_theta_max 0.807 _diffrn_measurement_device_type 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_radiation_monochromator 'silicon 111' _diffrn_radiation_source 'Daresbury SRS station 9.8' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.6883 _diffrn_reflns_av_R_equivalents 0.0468 _diffrn_reflns_av_sigmaI/netI 0.0794 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 8955 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 29.26 _diffrn_reflns_theta_min 2.20 _diffrn_standards_decay_% 15 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.228 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.463 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1008 _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.572 _refine_diff_density_min -0.240 _refine_diff_density_rms 0.064 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.02(8) _refine_ls_extinction_coef 0.0038(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.969 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 399 _refine_ls_number_reflns 4915 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.969 _refine_ls_R_factor_all 0.0633 _refine_ls_R_factor_gt 0.0502 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1116 _refine_ls_wR_factor_ref 0.1161 _reflns_number_gt 3937 _reflns_number_total 4915 _reflns_threshold_expression >2sigma(I) _cod_original_sg_symbol_H-M P2(1)2(1)2(1) _cod_database_code 1000006 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.92963(7) 0.41939(6) -0.00197(4) 0.01949(17) Uani 1 1 d . . . O1 O 0.0086(3) 0.3656(3) 0.43967(14) 0.0392(7) Uani 1 1 d . . . H1 H 0.039(4) 0.433(4) 0.435(2) 0.047(13) Uiso 1 1 d . . . O6 O 0.1453(2) 0.46012(16) 0.12979(12) 0.0194(5) Uani 1 1 d . . . H6 H 0.086(4) 0.449(3) 0.088(2) 0.045(12) Uiso 1 1 d . . . O11 O 0.7514(2) 0.64335(19) 0.07408(14) 0.0268(5) Uani 1 1 d . . . O13 O 0.3634(2) 0.71743(18) 0.18883(13) 0.0250(5) Uani 1 1 d . . . O14 O 0.5800(2) 0.60174(18) 0.29547(12) 0.0212(5) Uani 1 1 d . . . H14 H 0.565(4) 0.614(3) 0.338(2) 0.033(11) Uiso 1 1 d . . . O15 O 0.3506(2) 0.60822(17) 0.35612(12) 0.0198(5) Uani 1 1 d . . . H15 H 0.283(4) 0.580(4) 0.385(2) 0.045(12) Uiso 1 1 d . . . O17 O 0.1647(2) 0.50211(18) 0.38835(12) 0.0234(5) Uani 1 1 d . . . O19 O 0.6623(3) 0.81863(18) 0.04211(13) 0.0269(6) Uani 1 1 d . . . H19 H 0.734(5) 0.757(4) 0.055(3) 0.061(14) Uiso 1 1 d . . . N10 N 0.7465(3) 0.4488(2) 0.14281(16) 0.0193(6) Uani 1 1 d . . . H10 H 0.793(4) 0.464(3) 0.100(2) 0.035(11) Uiso 1 1 d . . . N19 N 0.4694(3) 0.8551(2) 0.08138(17) 0.0288(7) Uani 1 1 d . . . H19A H 0.475(4) 0.921(3) 0.058(2) 0.034(10) Uiso 1 1 d . . . H19B H 0.408(4) 0.833(4) 0.112(2) 0.049(14) Uiso 1 1 d . . . C1 C 0.0207(3) 0.3204(3) 0.36224(18) 0.0272(8) Uani 1 1 d . . . C2 C -0.0525(4) 0.2345(3) 0.3435(2) 0.0314(9) Uani 1 1 d . . . H2 H -0.111(3) 0.211(3) 0.388(2) 0.026(9) Uiso 1 1 d . . . C3 C -0.0436(4) 0.1888(3) 0.2657(2) 0.0302(8) Uani 1 1 d . . . H3 H -0.084(4) 0.134(3) 0.253(2) 0.040(12) Uiso 1 1 d . . . C4 C 0.0378(3) 0.2253(3) 0.2036(2) 0.0240(7) Uani 1 1 d . . . H4 H 0.038(3) 0.189(3) 0.148(2) 0.028(9) Uiso 1 1 d . . . C5 C 0.1113(3) 0.3105(2) 0.22057(18) 0.0183(7) Uani 1 1 d . . . C6 C 0.1962(3) 0.3609(2) 0.15436(17) 0.0178(7) Uani 1 1 d . . . C7 C 0.3178(3) 0.3872(2) 0.19906(16) 0.0145(6) Uani 1 1 d . . . H7 H 0.337(4) 0.318(3) 0.222(2) 0.028(9) Uiso 1 1 d . . . C8 C 0.4148(3) 0.4314(2) 0.13903(16) 0.0170(6) Uani 1 1 d . . . H8A H 0.378(4) 0.486(3) 0.107(2) 0.035(10) Uiso 1 1 d . . . H8B H 0.444(3) 0.378(3) 0.1001(19) 0.025(9) Uiso 1 1 d . . . C9 C 0.5241(3) 0.4766(2) 0.18811(16) 0.0141(6) Uani 1 1 d . . . H9 H 0.554(3) 0.423(3) 0.2292(18) 0.020(8) Uiso 1 1 d . . . C10 C 0.6283(3) 0.5041(2) 0.12622(17) 0.0156(6) Uani 1 1 d . . . H10A H 0.615(3) 0.482(2) 0.0715(17) 0.007(7) Uiso 1 1 d . . . C11 C 0.6526(3) 0.6204(2) 0.11090(16) 0.0180(6) Uani 1 1 d . . . C12 C 0.5579(3) 0.6923(2) 0.12673(16) 0.0170(6) Uani 1 1 d . . . C13 C 0.4588(3) 0.6663(2) 0.18199(15) 0.0171(7) Uani 1 1 d . . . C14 C 0.4828(3) 0.5705(2) 0.24083(15) 0.0150(6) Uani 1 1 d . . . C15 C 0.3690(3) 0.5439(2) 0.29061(15) 0.0158(6) Uani 1 1 d . . . C16 C 0.2940(3) 0.4624(2) 0.27178(16) 0.0149(6) Uani 1 1 d . . . C17 C 0.1867(3) 0.4446(2) 0.32353(16) 0.0184(7) Uani 1 1 d . . . C18 C 0.1060(3) 0.3578(3) 0.30253(17) 0.0187(7) Uani 1 1 d . . . C19 C 0.5622(3) 0.7911(2) 0.08265(16) 0.0204(7) Uani 1 1 d . . . C20 C 0.2161(4) 0.2919(3) 0.0769(2) 0.0246(8) Uani 1 1 d . . . H20A H 0.135(3) 0.284(3) 0.0479(18) 0.015(8) Uiso 1 1 d . . . H20B H 0.245(4) 0.225(4) 0.090(2) 0.038(11) Uiso 1 1 d . . . H20C H 0.259(3) 0.329(3) 0.034(2) 0.025(9) Uiso 1 1 d . . . C21 C 0.7318(4) 0.3324(3) 0.1384(2) 0.0259(8) Uani 1 1 d . . . H21A H 0.688(4) 0.311(3) 0.184(2) 0.041(11) Uiso 1 1 d . . . H21B H 0.810(4) 0.303(3) 0.1312(19) 0.019(9) Uiso 1 1 d . . . H21C H 0.698(3) 0.321(3) 0.085(2) 0.028(10) Uiso 1 1 d . . . C22 C 0.8096(4) 0.4811(3) 0.2228(2) 0.0308(9) Uani 1 1 d . . . H22A H 0.820(3) 0.559(3) 0.223(2) 0.028(9) Uiso 1 1 d . . . H22B H 0.885(4) 0.458(4) 0.222(2) 0.039(12) Uiso 1 1 d . . . H22C H 0.761(4) 0.457(3) 0.269(2) 0.030(10) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0148(4) 0.0225(3) 0.0212(3) 0.0011(3) 0.0017(3) -0.0031(3) O1 0.0359(18) 0.0553(19) 0.0265(11) 0.0003(11) 0.0098(10) -0.0166(16) O6 0.0161(13) 0.0172(11) 0.0248(10) 0.0008(8) -0.0052(9) 0.0042(11) O11 0.0167(14) 0.0226(12) 0.0412(11) 0.0072(10) 0.0086(10) -0.0041(11) O13 0.0229(15) 0.0233(12) 0.0288(10) 0.0014(9) 0.0041(9) 0.0096(12) O14 0.0140(13) 0.0322(13) 0.0174(9) -0.0005(8) -0.0032(8) -0.0055(11) O15 0.0154(13) 0.0240(12) 0.0200(9) -0.0047(8) 0.0013(8) 0.0000(11) O17 0.0180(13) 0.0292(12) 0.0229(9) -0.0026(9) 0.0037(8) 0.0002(12) O19 0.0310(16) 0.0199(12) 0.0297(11) 0.0052(9) -0.0002(10) -0.0075(13) N10 0.0132(15) 0.0194(13) 0.0254(11) 0.0042(10) 0.0046(10) -0.0001(12) N19 0.038(2) 0.0166(14) 0.0319(14) 0.0069(11) -0.0021(13) 0.0056(15) C1 0.020(2) 0.0351(19) 0.0262(14) 0.0090(13) 0.0011(13) -0.0004(17) C2 0.017(2) 0.041(2) 0.0364(16) 0.0125(15) -0.0011(14) -0.0087(19) C3 0.017(2) 0.0267(19) 0.0466(18) 0.0057(15) -0.0042(14) -0.0080(19) C4 0.013(2) 0.0218(17) 0.0373(16) -0.0007(13) -0.0020(13) 0.0003(15) C5 0.0084(18) 0.0178(15) 0.0287(13) 0.0034(11) -0.0015(11) 0.0039(14) C6 0.0169(18) 0.0154(14) 0.0211(12) -0.0015(10) -0.0004(11) 0.0025(14) C7 0.0061(16) 0.0135(14) 0.0237(12) -0.0006(10) 0.0003(10) 0.0009(13) C8 0.0124(17) 0.0177(15) 0.0209(11) -0.0034(11) 0.0022(11) 0.0008(15) C9 0.0079(16) 0.0132(14) 0.0211(11) 0.0015(10) 0.0011(10) 0.0007(13) C10 0.0074(16) 0.0173(15) 0.0220(12) 0.0011(11) -0.0008(10) 0.0014(14) C11 0.0153(18) 0.0184(15) 0.0202(12) 0.0031(11) -0.0013(11) -0.0003(15) C12 0.0172(18) 0.0133(13) 0.0206(12) 0.0006(9) -0.0011(11) -0.0003(15) C13 0.018(2) 0.0167(14) 0.0161(11) -0.0034(10) -0.0013(11) 0.0002(15) C14 0.0119(16) 0.0151(14) 0.0181(11) -0.0005(10) -0.0024(10) -0.0015(14) C15 0.0135(17) 0.0170(15) 0.0170(11) 0.0015(10) -0.0036(10) 0.0046(14) C16 0.0123(17) 0.0153(14) 0.0172(11) 0.0024(10) -0.0009(10) 0.0040(14) C17 0.0151(18) 0.0210(16) 0.0190(12) 0.0038(10) -0.0009(10) 0.0052(15) C18 0.0111(18) 0.0209(16) 0.0240(13) 0.0045(11) -0.0007(11) 0.0031(14) C19 0.026(2) 0.0143(14) 0.0209(12) 0.0000(10) -0.0036(12) -0.0055(17) C20 0.019(2) 0.0250(19) 0.0299(15) -0.0109(13) 0.0012(13) -0.0014(18) C21 0.024(2) 0.0177(17) 0.0366(17) 0.0046(13) 0.0117(15) 0.0050(17) C22 0.017(2) 0.038(2) 0.0367(18) 0.0019(15) -0.0056(15) 0.002(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fastmolwidget-version-0.5.1/tests/test-data/1000007-multi.cif000066400000000000000000050672461516714232100235110ustar00rootroot00000000000000data_1000006 _audit_creation_method ;FinalCif V129 by Daniel Kratzert, Freiburg 2023, https://dkratzert.de/finalcif.html ; _journal_name_full 'Personal Communication to COD' loop_ _publ_author_name 'Armel Le Bail' _publ_contact_author_name 'Le Bail, Armel' _publ_contact_author_address ; Laboratoire des Fluorures - UPRES-A 6010 Facult\'e des Sciences, Universit\'e du Maine, Avenue Olivier-Messiaen, 72085 LE MANS Cedex 9, FRANCE ; _cod_database_code 1000006 _cod_original_sg_symbol_H-M P2(1)2(1)2(1) _publ_section_references ? _chemical_name_systematic ? _chemical_name_common 'tetracycline hydrochloride' _chemical_formula_sum 'C22 H25 Cl N2 O8' _chemical_formula_moiety ? _chemical_formula_weight 480.89 _chemical_melting_point ? _chemical_absolute_configuration ? _symmetry_cell_setting orthorhombic _space_group_crystal_system ? _space_group_IT_number 19 _symmetry_space_group_name_H-M 'P 21 21 21' _space_group_name_H-M_alt ? _space_group_name_Hall ? _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 10.9300(9) _cell_length_b 12.7162(11) _cell_length_c 15.7085(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2183.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6452 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 29.20 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_recrystallization_method ? _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 1.463 _exptl_crystal_F_000 1008 _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_absorpt_coefficient_mu 0.228 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ? _diffrn_ambient_temperature 150(2) _diffrn_ambient_environment ? _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.6883 _diffrn_radiation_source 'Daresbury SRS station 9.8' _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_ambient_temperature_device_make ? _diffrn_radiation_probe ? _diffrn_source ? _diffrn_source_type ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_detector ? _diffrn_detector_type ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_device ? _diffrn_measurement_device_type 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 8955 _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_av_R_equivalents 0.0468 _diffrn_reflns_av_sigmaI/netI 0.0794 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 29.26 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 4 _diffrn_standards_number 0 _diffrn_standards_decay_% 15 _diffrn_measured_fraction_theta_max 0.807 _diffrn_measured_fraction_theta_full 0.915 _diffrn_reflns_Laue_measured_fraction_max ? _diffrn_reflns_Laue_measured_fraction_full ? _diffrn_reflns_point_group_measured_fraction_max ? _diffrn_reflns_point_group_measured_fraction_full ? _reflns_number_total 4915 _reflns_number_gt 3937 _reflns_threshold_expression >2sigma(I) _reflns_Friedel_coverage ? _reflns_Friedel_fraction_max ? _reflns_Friedel_fraction_full ? _reflns_special_details ? _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'local programs' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'Siemens SHELXTL' _computing_structure_refinement 'Siemens SHELXTL' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'SHELXTL and local programs' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4915 _refine_ls_number_parameters 399 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0633 _refine_ls_R_factor_gt 0.0502 _refine_ls_wR_factor_ref 0.1161 _refine_ls_wR_factor_gt 0.1116 _refine_ls_goodness_of_fit_ref 0.969 _refine_ls_restrained_S_all 0.969 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.572 _refine_diff_density_min -0.240 _refine_diff_density_rms 0.064 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0038(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_Flack 0.02(8) _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _geom_special_details ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.92963(7) 0.41939(6) -0.00197(4) 0.01949(17) Uani 1 1 d . . . O1 O 0.0086(3) 0.3656(3) 0.43967(14) 0.0392(7) Uani 1 1 d . . . H1 H 0.039(4) 0.433(4) 0.435(2) 0.047(13) Uiso 1 1 d . . . O6 O 0.1453(2) 0.46012(16) 0.12979(12) 0.0194(5) Uani 1 1 d . . . H6 H 0.086(4) 0.449(3) 0.088(2) 0.045(12) Uiso 1 1 d . . . O11 O 0.7514(2) 0.64335(19) 0.07408(14) 0.0268(5) Uani 1 1 d . . . O13 O 0.3634(2) 0.71743(18) 0.18883(13) 0.0250(5) Uani 1 1 d . . . O14 O 0.5800(2) 0.60174(18) 0.29547(12) 0.0212(5) Uani 1 1 d . . . H14 H 0.565(4) 0.614(3) 0.338(2) 0.033(11) Uiso 1 1 d . . . O15 O 0.3506(2) 0.60822(17) 0.35612(12) 0.0198(5) Uani 1 1 d . . . H15 H 0.283(4) 0.580(4) 0.385(2) 0.045(12) Uiso 1 1 d . . . O17 O 0.1647(2) 0.50211(18) 0.38835(12) 0.0234(5) Uani 1 1 d . . . O19 O 0.6623(3) 0.81863(18) 0.04211(13) 0.0269(6) Uani 1 1 d . . . H19 H 0.734(5) 0.757(4) 0.055(3) 0.061(14) Uiso 1 1 d . . . N10 N 0.7465(3) 0.4488(2) 0.14281(16) 0.0193(6) Uani 1 1 d . . . H10 H 0.793(4) 0.464(3) 0.100(2) 0.035(11) Uiso 1 1 d . . . N19 N 0.4694(3) 0.8551(2) 0.08138(17) 0.0288(7) Uani 1 1 d . . . H19A H 0.475(4) 0.921(3) 0.058(2) 0.034(10) Uiso 1 1 d . . . H19B H 0.408(4) 0.833(4) 0.112(2) 0.049(14) Uiso 1 1 d . . . C1 C 0.0207(3) 0.3204(3) 0.36224(18) 0.0272(8) Uani 1 1 d . . . C2 C -0.0525(4) 0.2345(3) 0.3435(2) 0.0314(9) Uani 1 1 d . . . H2 H -0.111(3) 0.211(3) 0.388(2) 0.026(9) Uiso 1 1 d . . . C3 C -0.0436(4) 0.1888(3) 0.2657(2) 0.0302(8) Uani 1 1 d . . . H3 H -0.084(4) 0.134(3) 0.253(2) 0.040(12) Uiso 1 1 d . . . C4 C 0.0378(3) 0.2253(3) 0.2036(2) 0.0240(7) Uani 1 1 d . . . H4 H 0.038(3) 0.189(3) 0.148(2) 0.028(9) Uiso 1 1 d . . . C5 C 0.1113(3) 0.3105(2) 0.22057(18) 0.0183(7) Uani 1 1 d . . . C6 C 0.1962(3) 0.3609(2) 0.15436(17) 0.0178(7) Uani 1 1 d . . . C7 C 0.3178(3) 0.3872(2) 0.19906(16) 0.0145(6) Uani 1 1 d . . . H7 H 0.337(4) 0.318(3) 0.222(2) 0.028(9) Uiso 1 1 d . . . C8 C 0.4148(3) 0.4314(2) 0.13903(16) 0.0170(6) Uani 1 1 d . . . H8A H 0.378(4) 0.486(3) 0.107(2) 0.035(10) Uiso 1 1 d . . . H8B H 0.444(3) 0.378(3) 0.1001(19) 0.025(9) Uiso 1 1 d . . . C9 C 0.5241(3) 0.4766(2) 0.18811(16) 0.0141(6) Uani 1 1 d . . . H9 H 0.554(3) 0.423(3) 0.2292(18) 0.020(8) Uiso 1 1 d . . . C10 C 0.6283(3) 0.5041(2) 0.12622(17) 0.0156(6) Uani 1 1 d . . . H10A H 0.615(3) 0.482(2) 0.0715(17) 0.007(7) Uiso 1 1 d . . . C11 C 0.6526(3) 0.6204(2) 0.11090(16) 0.0180(6) Uani 1 1 d . . . C12 C 0.5579(3) 0.6923(2) 0.12673(16) 0.0170(6) Uani 1 1 d . . . C13 C 0.4588(3) 0.6663(2) 0.18199(15) 0.0171(7) Uani 1 1 d . . . C14 C 0.4828(3) 0.5705(2) 0.24083(15) 0.0150(6) Uani 1 1 d . . . C15 C 0.3690(3) 0.5439(2) 0.29061(15) 0.0158(6) Uani 1 1 d . . . C16 C 0.2940(3) 0.4624(2) 0.27178(16) 0.0149(6) Uani 1 1 d . . . C17 C 0.1867(3) 0.4446(2) 0.32353(16) 0.0184(7) Uani 1 1 d . . . C18 C 0.1060(3) 0.3578(3) 0.30253(17) 0.0187(7) Uani 1 1 d . . . C19 C 0.5622(3) 0.7911(2) 0.08265(16) 0.0204(7) Uani 1 1 d . . . C20 C 0.2161(4) 0.2919(3) 0.0769(2) 0.0246(8) Uani 1 1 d . . . H20A H 0.135(3) 0.284(3) 0.0479(18) 0.015(8) Uiso 1 1 d . . . H20B H 0.245(4) 0.225(4) 0.090(2) 0.038(11) Uiso 1 1 d . . . H20C H 0.259(3) 0.329(3) 0.034(2) 0.025(9) Uiso 1 1 d . . . C21 C 0.7318(4) 0.3324(3) 0.1384(2) 0.0259(8) Uani 1 1 d . . . H21A H 0.688(4) 0.311(3) 0.184(2) 0.041(11) Uiso 1 1 d . . . H21B H 0.810(4) 0.303(3) 0.1312(19) 0.019(9) Uiso 1 1 d . . . H21C H 0.698(3) 0.321(3) 0.085(2) 0.028(10) Uiso 1 1 d . . . C22 C 0.8096(4) 0.4811(3) 0.2228(2) 0.0308(9) Uani 1 1 d . . . H22A H 0.820(3) 0.559(3) 0.223(2) 0.028(9) Uiso 1 1 d . . . H22B H 0.885(4) 0.458(4) 0.222(2) 0.039(12) Uiso 1 1 d . . . H22C H 0.761(4) 0.457(3) 0.269(2) 0.030(10) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0148(4) 0.0225(3) 0.0212(3) 0.0011(3) 0.0017(3) -0.0031(3) O1 0.0359(18) 0.0553(19) 0.0265(11) 0.0003(11) 0.0098(10) -0.0166(16) O6 0.0161(13) 0.0172(11) 0.0248(10) 0.0008(8) -0.0052(9) 0.0042(11) O11 0.0167(14) 0.0226(12) 0.0412(11) 0.0072(10) 0.0086(10) -0.0041(11) O13 0.0229(15) 0.0233(12) 0.0288(10) 0.0014(9) 0.0041(9) 0.0096(12) O14 0.0140(13) 0.0322(13) 0.0174(9) -0.0005(8) -0.0032(8) -0.0055(11) O15 0.0154(13) 0.0240(12) 0.0200(9) -0.0047(8) 0.0013(8) 0.0000(11) O17 0.0180(13) 0.0292(12) 0.0229(9) -0.0026(9) 0.0037(8) 0.0002(12) O19 0.0310(16) 0.0199(12) 0.0297(11) 0.0052(9) -0.0002(10) -0.0075(13) N10 0.0132(15) 0.0194(13) 0.0254(11) 0.0042(10) 0.0046(10) -0.0001(12) N19 0.038(2) 0.0166(14) 0.0319(14) 0.0069(11) -0.0021(13) 0.0056(15) C1 0.020(2) 0.0351(19) 0.0262(14) 0.0090(13) 0.0011(13) -0.0004(17) C2 0.017(2) 0.041(2) 0.0364(16) 0.0125(15) -0.0011(14) -0.0087(19) C3 0.017(2) 0.0267(19) 0.0466(18) 0.0057(15) -0.0042(14) -0.0080(19) C4 0.013(2) 0.0218(17) 0.0373(16) -0.0007(13) -0.0020(13) 0.0003(15) C5 0.0084(18) 0.0178(15) 0.0287(13) 0.0034(11) -0.0015(11) 0.0039(14) C6 0.0169(18) 0.0154(14) 0.0211(12) -0.0015(10) -0.0004(11) 0.0025(14) C7 0.0061(16) 0.0135(14) 0.0237(12) -0.0006(10) 0.0003(10) 0.0009(13) C8 0.0124(17) 0.0177(15) 0.0209(11) -0.0034(11) 0.0022(11) 0.0008(15) C9 0.0079(16) 0.0132(14) 0.0211(11) 0.0015(10) 0.0011(10) 0.0007(13) C10 0.0074(16) 0.0173(15) 0.0220(12) 0.0011(11) -0.0008(10) 0.0014(14) C11 0.0153(18) 0.0184(15) 0.0202(12) 0.0031(11) -0.0013(11) -0.0003(15) C12 0.0172(18) 0.0133(13) 0.0206(12) 0.0006(9) -0.0011(11) -0.0003(15) C13 0.018(2) 0.0167(14) 0.0161(11) -0.0034(10) -0.0013(11) 0.0002(15) C14 0.0119(16) 0.0151(14) 0.0181(11) -0.0005(10) -0.0024(10) -0.0015(14) C15 0.0135(17) 0.0170(15) 0.0170(11) 0.0015(10) -0.0036(10) 0.0046(14) C16 0.0123(17) 0.0153(14) 0.0172(11) 0.0024(10) -0.0009(10) 0.0040(14) C17 0.0151(18) 0.0210(16) 0.0190(12) 0.0038(10) -0.0009(10) 0.0052(15) C18 0.0111(18) 0.0209(16) 0.0240(13) 0.0045(11) -0.0007(11) 0.0031(14) C19 0.026(2) 0.0143(14) 0.0209(12) 0.0000(10) -0.0036(12) -0.0055(17) C20 0.019(2) 0.0250(19) 0.0299(15) -0.0109(13) 0.0012(13) -0.0014(18) C21 0.024(2) 0.0177(17) 0.0366(17) 0.0046(13) 0.0117(15) 0.0050(17) C22 0.017(2) 0.038(2) 0.0367(18) 0.0019(15) -0.0056(15) 0.002(2) data_1000007 _audit_creation_method ? _journal_name_full 'American Mineralogist' _journal_year 2008 _journal_volume 93 _journal_page_first 177 _journal_page_last 186 loop_ _publ_author_name 'Thompson, R. M.' 'Downs, R. T.' _cod_database_code 1000007 _cod_original_sg_symbol_H-M C2/c _publ_section_title ; The crystal structure of diopside at pressure to 10 GPa Locality: DeKalb, New York Sample: P = 1 atm ; _publ_section_references ? _journal_paper_doi 10.2138/am.2008.2684 _chemical_name_mineral Diopside _cod_original_formula_sum 'Ca Mg Si2 O6' _chemical_name_systematic ? _diffrn_ambient_pressure 100 _chemical_name_common ? _chemical_formula_sum 'Ca Mg O6 Si2' _chemical_formula_moiety ? _chemical_formula_structural CaMg(Si2O6) _chemical_formula_weight ? _chemical_melting_point ? _space_group_crystal_system ? _space_group_IT_number 15 _symmetry_space_group_name_H-M 'C 1 2/c 1' _space_group_name_H-M_alt ? _space_group_name_Hall ? _symmetry_space_group_name_Hall '-C 2yc' _cell_length_a 9.73970 _cell_length_b 8.91740 _cell_length_c 5.25030 _cell_angle_alpha 90.00000 _cell_angle_beta 105.86600 _cell_angle_gamma 90.00000 _cell_volume ? _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_recrystallization_method ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.279 _exptl_crystal_F_000 ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ? _diffrn_ambient_temperature ? _diffrn_ambient_environment ? _diffrn_radiation_type ? _diffrn_radiation_wavelength ? _diffrn_radiation_monochromator ? _diffrn_measurement_ambient_temperature_device_make ? _diffrn_radiation_probe ? _diffrn_source ? _diffrn_source_type ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_detector ? _diffrn_detector_type ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_measurement_specimen_support ? _diffrn_reflns_number ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_Laue_measured_fraction_max ? _diffrn_reflns_Laue_measured_fraction_full ? _diffrn_reflns_point_group_measured_fraction_max ? _diffrn_reflns_point_group_measured_fraction_full ? _reflns_number_total ? _reflns_number_gt ? _reflns_threshold_expression ? _reflns_Friedel_coverage ? _reflns_Friedel_fraction_max ? _reflns_Friedel_fraction_full ? _reflns_special_details ? _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef ? _refine_ls_matrix_type ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _atom_sites_solution_primary ? _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_number_reflns ? _refine_ls_number_parameters ? _refine_ls_number_restraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_wR_factor_gt ? _refine_ls_goodness_of_fit_ref ? _refine_ls_restrained_S_all ? _refine_ls_shift/su_max ? _refine_ls_shift/su_mean ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _geom_special_details ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv Mg Mg 0.00000 0.90808 0.25000 Uiso 0.00393 Ca Ca 0.00000 0.30148 0.25000 Uiso 0.00823 Si Si 0.28619 0.09319 0.22936 Uiso 0.00431 O1 O 0.11554 0.08690 0.14186 Uiso 0.00697 O2 O 0.36094 0.25019 0.31776 Uiso 0.00785 O3 O 0.35073 0.01744 0.99543 Uiso 0.00709 data_p21c _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C34 H24 Al F36 Ga O4' _chemical_formula_moiety ? _chemical_formula_weight 1277.23 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.5086(3) _cell_length_b 20.9035(5) _cell_length_c 20.5072(5) _cell_angle_alpha 90 _cell_angle_beta 94.1300(10) _cell_angle_gamma 90 _cell_volume 4493.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.888 _exptl_crystal_F_000 2512 _exptl_crystal_size_max 0.990 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.100 _exptl_absorpt_coefficient_mu 0.821 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min 0.497 _shelx_estimated_absorpt_T_max 0.922 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_reflns_number 42245 _diffrn_reflns_av_unetI/netI 0.0585 _diffrn_reflns_av_R_equivalents 0.0504 _diffrn_reflns_theta_min 1.943 _diffrn_reflns_theta_max 28.120 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 10786 _reflns_number_gt 7085 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 10786 _refine_ls_number_parameters 945 _refine_ls_number_restraints 1924 _refine_ls_R_factor_all 0.0794 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.1008 _refine_ls_wR_factor_gt 0.0860 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 0.947 _refine_ls_shift/su_max 0.034 _refine_ls_shift/su_mean 0.002 _refine_diff_density_max 0.406 _refine_diff_density_min -0.689 _refine_diff_density_rms 0.073 _refine_ls_extinction_method none _refine_ls_extinction_coef . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ga' 'Ga' 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ga1 Ga 0.63951(3) 0.56174(2) 0.23776(2) 0.02486(8) Uani 1 1 d . . . . . Al1 Al 0.06428(6) 0.26019(3) 0.47872(3) 0.01666(15) Uani 1 1 d D . . . . O1 O 0.12047(15) 0.33657(7) 0.49413(7) 0.0205(4) Uani 1 1 d D . . . . O2 O -0.09735(15) 0.26091(7) 0.48932(7) 0.0199(4) Uani 1 1 d . . . . . F10 F -0.36256(13) 0.27826(7) 0.44777(6) 0.0312(3) Uani 1 1 d . . . . . F11 F -0.40436(14) 0.25782(7) 0.54704(7) 0.0348(4) Uani 1 1 d . . . . . F12 F -0.30142(14) 0.18957(7) 0.49253(7) 0.0324(3) Uani 1 1 d . . . . . F13 F -0.17518(15) 0.20242(7) 0.61008(7) 0.0376(4) Uani 1 1 d . . . . . F14 F -0.03152(13) 0.27554(7) 0.61664(6) 0.0347(4) Uani 1 1 d . . . . . F15 F -0.22234(14) 0.29702(8) 0.64145(6) 0.0400(4) Uani 1 1 d . . . . . F16 F -0.31328(14) 0.37729(7) 0.54057(7) 0.0339(4) Uani 1 1 d . . . . . F17 F -0.18944(15) 0.37607(7) 0.46125(7) 0.0362(4) Uani 1 1 d . . . . . F18 F -0.11040(14) 0.38667(7) 0.56007(7) 0.0354(4) Uani 1 1 d . . . . . C5 C -0.1873(2) 0.28285(11) 0.52751(10) 0.0193(5) Uani 1 1 d . . . . . C6 C -0.3160(2) 0.25167(12) 0.50399(11) 0.0248(5) Uani 1 1 d . . . . . C7 C -0.1543(2) 0.26442(13) 0.60036(11) 0.0268(6) Uani 1 1 d . . . . . C8 C -0.2011(2) 0.35676(12) 0.52218(12) 0.0268(6) Uani 1 1 d . . . . . C1 C 0.2231(2) 0.37518(11) 0.50381(11) 0.0199(5) Uani 1 1 d . . . . . C2 C 0.3258(2) 0.35914(12) 0.45611(12) 0.0269(6) Uani 1 1 d . . . . . F1 F 0.29069(15) 0.37973(7) 0.39576(7) 0.0368(4) Uani 1 1 d . . . . . F2 F 0.34279(14) 0.29634(7) 0.45200(7) 0.0351(4) Uani 1 1 d . . . . . F3 F 0.43911(14) 0.38531(7) 0.47351(8) 0.0374(4) Uani 1 1 d . . . . . C3 C 0.1789(2) 0.44511(11) 0.49260(12) 0.0252(6) Uani 1 1 d . . . . . F4 F 0.10028(15) 0.44963(7) 0.43908(7) 0.0355(4) Uani 1 1 d . . . . . F5 F 0.11602(14) 0.46625(7) 0.54273(7) 0.0328(3) Uani 1 1 d . . . . . F6 F 0.27615(14) 0.48525(7) 0.48574(7) 0.0349(4) Uani 1 1 d . . . . . C4 C 0.2822(2) 0.36863(12) 0.57553(12) 0.0282(6) Uani 1 1 d . . . . . F7 F 0.35833(14) 0.41783(7) 0.59377(7) 0.0369(4) Uani 1 1 d . . . . . F8 F 0.35189(14) 0.31520(7) 0.58280(7) 0.0383(4) Uani 1 1 d . . . . . F9 F 0.19206(15) 0.36552(8) 0.61727(7) 0.0386(4) Uani 1 1 d . . . . . C34 C 0.3697(2) 0.54873(11) 0.21320(12) 0.0247(5) Uani 1 1 d . . . . . H34 H 0.340368 0.506496 0.203866 0.030 Uiso 1 1 calc R U . . . C33 C 0.3806(2) 0.56954(12) 0.27790(11) 0.0244(5) Uani 1 1 d . . . . . C32 C 0.4252(2) 0.63135(12) 0.29055(11) 0.0250(6) Uani 1 1 d . . . . . H32 H 0.435587 0.645809 0.334526 0.030 Uiso 1 1 calc R U . . . C35 C 0.4007(2) 0.58814(11) 0.16162(11) 0.0232(5) Uani 1 1 d . . . . . C30 C 0.4438(2) 0.64985(11) 0.17637(11) 0.0238(5) Uani 1 1 d . . . . . H30 H 0.466094 0.677168 0.141976 0.029 Uiso 1 1 calc R U . . . C36 C 0.3837(3) 0.56513(13) 0.09209(11) 0.0342(7) Uani 1 1 d . . . . . H36A H 0.294883 0.571492 0.075369 0.051 Uiso 1 1 calc R U . . . H36B H 0.404980 0.519546 0.090375 0.051 Uiso 1 1 calc R U . . . H36C H 0.440202 0.589360 0.065185 0.051 Uiso 1 1 calc R U . . . C31 C 0.4548(2) 0.67245(12) 0.24067(12) 0.0260(6) Uani 1 1 d . . . . . C37 C 0.3411(3) 0.52743(13) 0.33252(12) 0.0328(6) Uani 1 1 d . . . . . H37A H 0.409049 0.526804 0.367870 0.049 Uiso 1 1 calc R U . . . H37B H 0.326063 0.483871 0.316065 0.049 Uiso 1 1 calc R U . . . H37C H 0.262663 0.544219 0.349164 0.049 Uiso 1 1 calc R U . . . C38 C 0.4943(3) 0.74049(12) 0.25556(14) 0.0379(7) Uani 1 1 d . . . . . H38A H 0.530123 0.759372 0.217156 0.057 Uiso 1 1 calc R U . . . H38B H 0.558750 0.741073 0.292562 0.057 Uiso 1 1 calc R U . . . H38C H 0.419731 0.765295 0.266654 0.057 Uiso 1 1 calc R U . . . C21 C 0.7219(2) 0.44795(11) 0.16756(12) 0.0262(6) Uani 1 1 d . . . . . C20 C 0.8383(2) 0.47476(12) 0.19037(12) 0.0273(6) Uani 1 1 d . . . . . H20 H 0.894183 0.490749 0.159808 0.033 Uiso 1 1 calc R U . . . C23 C 0.6734(3) 0.42917(11) 0.28051(12) 0.0263(6) Uani 1 1 d . . . . . C25 C 0.8744(2) 0.47862(12) 0.25692(12) 0.0280(6) Uani 1 1 d . . . . . C22 C 0.6410(2) 0.42569(11) 0.21311(12) 0.0278(6) Uani 1 1 d . . . . . H22 H 0.561275 0.407572 0.198152 0.033 Uiso 1 1 calc R U . . . C28 C 0.6857(3) 0.44354(13) 0.09530(12) 0.0380(7) Uani 1 1 d . . . . . H28A H 0.672163 0.486642 0.077326 0.057 Uiso 1 1 calc R U . . . H28B H 0.606897 0.418637 0.088035 0.057 Uiso 1 1 calc R U . . . H28C H 0.754316 0.422459 0.073534 0.057 Uiso 1 1 calc R U . . . C27 C 0.5884(3) 0.40178(14) 0.32893(14) 0.0407(7) Uani 1 1 d . . . . . H27A H 0.582419 0.431842 0.365247 0.061 Uiso 1 1 calc R U . . . H27B H 0.623985 0.361147 0.345669 0.061 Uiso 1 1 calc R U . . . H27C H 0.503252 0.394423 0.307573 0.061 Uiso 1 1 calc R U . . . C24 C 0.7906(2) 0.45642(12) 0.30110(12) 0.0278(6) Uani 1 1 d . . . . . H24 H 0.813753 0.459894 0.346610 0.033 Uiso 1 1 calc R U . . . C26 C 1.0027(3) 0.50543(15) 0.28139(15) 0.0480(8) Uani 1 1 d . . . . . H26A H 1.045652 0.523124 0.244548 0.072 Uiso 1 1 calc R U . . . H26B H 1.055103 0.471240 0.302077 0.072 Uiso 1 1 calc R U . . . H26C H 0.990498 0.539293 0.313390 0.072 Uiso 1 1 calc R U . . . O1_1 O 0.158(2) 0.2094(6) 0.5279(9) 0.020(3) Uani 0.482(4) 1 d D U P A 1 C1_1 C 0.1989(8) 0.1495(5) 0.5435(4) 0.0198(19) Uani 0.482(4) 1 d D U P A 1 C2_1 C 0.2836(6) 0.1249(3) 0.4903(3) 0.0330(15) Uani 0.482(4) 1 d D U P A 1 F1_1 F 0.3556(18) 0.0749(6) 0.5105(9) 0.034(2) Uani 0.482(4) 1 d D U P A 1 F2_1 F 0.3595(7) 0.1706(4) 0.4715(4) 0.0399(16) Uani 0.482(4) 1 d D U P A 1 F3_1 F 0.2121(5) 0.10411(17) 0.43813(16) 0.0507(14) Uani 0.482(4) 1 d D U P A 1 C3_1 C 0.0865(6) 0.1035(3) 0.5496(4) 0.0395(17) Uani 0.482(4) 1 d D U P A 1 F4_1 F 0.1169(17) 0.0412(5) 0.5474(7) 0.056(4) Uani 0.482(4) 1 d D U P A 1 F5_1 F -0.0051(9) 0.1142(8) 0.5020(5) 0.056(3) Uani 0.482(4) 1 d D U P A 1 F6_1 F 0.0325(4) 0.1130(2) 0.6068(3) 0.0579(14) Uani 0.482(4) 1 d D U P A 1 C4_1 C 0.2805(6) 0.1528(3) 0.6099(2) 0.0297(13) Uani 0.482(4) 1 d D U P A 1 F7_1 F 0.2225(15) 0.1879(7) 0.6525(8) 0.044(3) Uani 0.482(4) 1 d D U P A 1 F8_1 F 0.2984(13) 0.0945(6) 0.6373(9) 0.037(2) Uani 0.482(4) 1 d D U P A 1 F9_1 F 0.3949(3) 0.17721(17) 0.6024(2) 0.0386(10) Uani 0.482(4) 1 d D U P A 1 O1_2 O 0.1412(19) 0.2070(6) 0.5329(8) 0.020(2) Uani 0.518(4) 1 d D U P A 2 C1_2 C 0.1825(8) 0.1467(5) 0.5459(4) 0.0219(18) Uani 0.518(4) 1 d D U P A 2 C2_2 C 0.1928(6) 0.1406(3) 0.6213(2) 0.0319(13) Uani 0.518(4) 1 d D U P A 2 F1_2 F 0.2452(14) 0.1928(7) 0.6492(8) 0.042(3) Uani 0.518(4) 1 d D U P A 2 F2_2 F 0.2638(12) 0.0903(6) 0.6420(9) 0.049(3) Uani 0.518(4) 1 d D U P A 2 F3_2 F 0.0786(4) 0.13192(19) 0.64353(18) 0.0458(10) Uani 0.518(4) 1 d D U P A 2 C3_2 C 0.0915(6) 0.0950(3) 0.5153(3) 0.0319(14) Uani 0.518(4) 1 d D U P A 2 F4_2 F 0.1079(4) 0.08545(15) 0.45255(15) 0.0425(10) Uani 0.518(4) 1 d D U P A 2 F5_2 F -0.0298(8) 0.1120(7) 0.5200(4) 0.043(2) Uani 0.518(4) 1 d D U P A 2 F6_2 F 0.1092(15) 0.0392(4) 0.5460(5) 0.042(3) Uani 0.518(4) 1 d D U P A 2 C4_2 C 0.3162(6) 0.1371(3) 0.5200(3) 0.0357(14) Uani 0.518(4) 1 d D U P A 2 F7_2 F 0.3192(7) 0.1575(4) 0.4581(3) 0.0434(17) Uani 0.518(4) 1 d D U P A 2 F8_2 F 0.3541(15) 0.0759(5) 0.5217(8) 0.040(3) Uani 0.518(4) 1 d D U P A 2 F9_2 F 0.4058(3) 0.16808(16) 0.5566(3) 0.0507(11) Uani 0.518(4) 1 d D U P A 2 O1_3 O 0.088(2) 0.2351(8) 0.4003(4) 0.024(3) Uani 0.559(5) 1 d D U P A 1 C1_3 C 0.0366(9) 0.2315(5) 0.3368(6) 0.021(2) Uani 0.559(5) 1 d . U P A 1 C2_3 C 0.1505(6) 0.2332(3) 0.2945(2) 0.0328(14) Uani 0.559(5) 1 d . U P A 1 F1_3 F 0.122(2) 0.2117(10) 0.2329(5) 0.038(2) Uani 0.559(5) 1 d . U P A 1 F2_3 F 0.2463(11) 0.1945(6) 0.3197(9) 0.037(2) Uani 0.559(5) 1 d . U P A 1 F3_3 F 0.1966(4) 0.2921(2) 0.29038(14) 0.0401(10) Uani 0.559(5) 1 d . U P A 1 C3_3 C -0.0528(6) 0.2887(3) 0.3184(2) 0.0319(14) Uani 0.559(5) 1 d . U P A 1 F4_3 F -0.0053(17) 0.3429(8) 0.3467(8) 0.0359(19) Uani 0.559(5) 1 d . U P A 1 F5_3 F -0.0674(11) 0.3011(7) 0.2537(5) 0.033(2) Uani 0.559(5) 1 d . U P A 1 F6_3 F -0.1692(4) 0.2798(2) 0.33928(18) 0.0404(11) Uani 0.559(5) 1 d . U P A 1 C4_3 C -0.0393(5) 0.1686(3) 0.3258(2) 0.0338(14) Uani 0.559(5) 1 d . U P A 1 F7_3 F -0.1142(15) 0.1582(5) 0.3731(5) 0.036(2) Uani 0.559(5) 1 d . U P A 1 F8_3 F -0.1123(18) 0.1686(8) 0.2681(5) 0.045(3) Uani 0.559(5) 1 d . U P A 1 F9_3 F 0.0414(5) 0.11871(17) 0.32486(19) 0.0424(10) Uani 0.559(5) 1 d . U P A 1 O1_4 O 0.075(2) 0.2355(9) 0.3996(5) 0.018(3) Uani 0.441(5) 1 d D U P A 2 C1_4 C 0.0285(11) 0.2346(5) 0.3369(7) 0.023(3) Uani 0.441(5) 1 d D U P A 2 C2_4 C 0.0188(8) 0.3026(3) 0.3076(3) 0.0359(17) Uani 0.441(5) 1 d D U P A 2 F1_4 F 0.1302(5) 0.3255(2) 0.29338(19) 0.0469(14) Uani 0.441(5) 1 d D U P A 2 F2_4 F -0.0571(17) 0.3008(10) 0.2528(7) 0.062(5) Uani 0.441(5) 1 d D U P A 2 F3_4 F -0.034(2) 0.3406(11) 0.3500(11) 0.050(5) Uani 0.441(5) 1 d D U P A 2 C3_4 C -0.1036(6) 0.2022(4) 0.3323(3) 0.0348(16) Uani 0.441(5) 1 d D U P A 2 F4_4 F -0.107(2) 0.1524(8) 0.3732(9) 0.059(5) Uani 0.441(5) 1 d D U P A 2 F5_4 F -0.1942(5) 0.2424(3) 0.3471(2) 0.0451(14) Uani 0.441(5) 1 d D U P A 2 F6_4 F -0.132(2) 0.1787(10) 0.2727(7) 0.048(4) Uani 0.441(5) 1 d D U P A 2 C4_4 C 0.1216(6) 0.1944(4) 0.2981(3) 0.0304(15) Uani 0.441(5) 1 d D U P A 2 F7_4 F 0.1125(6) 0.1321(2) 0.3114(2) 0.0433(13) Uani 0.441(5) 1 d D U P A 2 F8_4 F 0.100(3) 0.2004(12) 0.2340(6) 0.043(4) Uani 0.441(5) 1 d D U P A 2 F9_4 F 0.2417(12) 0.2112(8) 0.3142(11) 0.038(3) Uani 0.441(5) 1 d D U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1 0.02411(16) 0.02509(16) 0.02491(14) 0.00000(11) -0.00158(11) 0.00159(12) Al1 0.0161(4) 0.0198(4) 0.0137(3) -0.0001(3) -0.0022(3) 0.0012(3) O1 0.0159(9) 0.0219(9) 0.0232(8) -0.0012(7) -0.0022(7) -0.0016(7) O2 0.0170(9) 0.0260(9) 0.0167(7) -0.0042(6) 0.0004(7) 0.0007(7) F10 0.0227(8) 0.0420(9) 0.0273(7) 0.0010(6) -0.0101(6) 0.0019(7) F11 0.0206(8) 0.0489(10) 0.0356(8) -0.0016(7) 0.0054(7) -0.0023(7) F12 0.0269(8) 0.0271(8) 0.0424(8) -0.0040(6) -0.0018(7) -0.0053(7) F13 0.0403(10) 0.0437(10) 0.0285(8) 0.0132(7) 0.0012(7) 0.0038(8) F14 0.0229(8) 0.0577(10) 0.0221(7) -0.0063(7) -0.0081(6) 0.0075(7) F15 0.0325(9) 0.0682(11) 0.0196(7) -0.0071(7) 0.0037(6) 0.0158(8) F16 0.0235(8) 0.0331(9) 0.0446(9) -0.0066(7) -0.0002(7) 0.0094(7) F17 0.0457(10) 0.0283(8) 0.0349(8) 0.0060(6) 0.0045(7) 0.0019(7) F18 0.0268(8) 0.0330(9) 0.0459(9) -0.0153(7) -0.0015(7) -0.0044(7) C5 0.0175(13) 0.0224(12) 0.0176(11) -0.0003(9) -0.0020(9) 0.0012(10) C6 0.0220(14) 0.0283(14) 0.0238(12) 0.0005(10) 0.0009(10) 0.0007(11) C7 0.0202(14) 0.0375(16) 0.0224(12) -0.0018(11) -0.0003(10) 0.0060(12) C8 0.0217(14) 0.0290(14) 0.0294(13) -0.0059(11) 0.0004(11) 0.0004(12) C1 0.0156(12) 0.0222(13) 0.0211(11) 0.0010(9) -0.0035(9) -0.0005(10) C2 0.0216(14) 0.0286(14) 0.0303(13) -0.0007(11) -0.0004(11) -0.0006(12) F1 0.0394(10) 0.0464(10) 0.0253(7) 0.0020(7) 0.0075(7) -0.0033(8) F2 0.0252(9) 0.0309(9) 0.0494(9) -0.0095(7) 0.0044(7) 0.0047(7) F3 0.0175(8) 0.0435(9) 0.0514(10) -0.0054(7) 0.0037(7) -0.0064(7) C3 0.0222(14) 0.0255(14) 0.0273(12) 0.0016(10) -0.0020(10) -0.0009(11) F4 0.0371(9) 0.0327(9) 0.0346(8) 0.0078(6) -0.0123(7) 0.0073(7) F5 0.0313(9) 0.0283(8) 0.0390(8) -0.0087(6) 0.0025(7) 0.0037(7) F6 0.0330(9) 0.0249(8) 0.0465(9) 0.0051(7) 0.0009(7) -0.0068(7) C4 0.0273(15) 0.0297(14) 0.0261(13) 0.0007(11) -0.0075(11) -0.0036(12) F7 0.0345(9) 0.0395(9) 0.0340(8) -0.0037(7) -0.0152(7) -0.0099(7) F8 0.0364(9) 0.0342(9) 0.0411(9) 0.0079(7) -0.0204(7) 0.0048(7) F9 0.0414(10) 0.0538(10) 0.0202(7) 0.0022(7) 0.0000(7) -0.0093(8) C34 0.0200(13) 0.0225(13) 0.0308(13) -0.0049(10) -0.0029(10) 0.0011(10) C33 0.0160(13) 0.0324(15) 0.0243(12) 0.0013(10) -0.0020(10) 0.0041(11) C32 0.0154(13) 0.0321(14) 0.0266(12) -0.0092(11) -0.0040(10) 0.0056(11) C35 0.0178(13) 0.0285(13) 0.0223(11) -0.0016(10) -0.0058(10) 0.0028(11) C30 0.0203(13) 0.0243(13) 0.0261(12) 0.0046(10) -0.0025(10) 0.0041(11) C36 0.0430(18) 0.0360(16) 0.0226(12) -0.0027(11) -0.0039(12) 0.0002(13) C31 0.0165(13) 0.0250(13) 0.0356(13) -0.0043(11) -0.0038(11) 0.0041(11) C37 0.0265(15) 0.0435(17) 0.0284(13) 0.0016(12) 0.0020(11) -0.0043(13) C38 0.0363(17) 0.0278(15) 0.0482(17) -0.0073(12) -0.0069(13) -0.0010(13) C21 0.0290(15) 0.0229(13) 0.0262(12) -0.0035(10) -0.0015(11) 0.0071(11) C20 0.0235(14) 0.0300(14) 0.0289(13) 0.0042(11) 0.0047(11) 0.0070(12) C23 0.0301(15) 0.0195(13) 0.0297(13) 0.0033(10) 0.0033(11) 0.0051(11) C25 0.0198(14) 0.0280(14) 0.0349(14) 0.0029(11) -0.0073(11) 0.0037(11) C22 0.0269(15) 0.0216(13) 0.0342(13) -0.0007(11) -0.0033(11) 0.0018(11) C28 0.0502(19) 0.0368(16) 0.0258(13) -0.0065(11) -0.0045(12) 0.0029(14) C27 0.0426(18) 0.0406(17) 0.0394(16) 0.0085(13) 0.0064(14) -0.0020(15) C24 0.0322(16) 0.0272(14) 0.0231(12) 0.0002(10) -0.0047(11) 0.0090(12) C26 0.0288(17) 0.063(2) 0.0504(18) 0.0071(16) -0.0130(14) -0.0025(15) O1_1 0.021(5) 0.019(3) 0.022(5) -0.002(3) -0.001(4) 0.006(3) C1_1 0.019(4) 0.015(4) 0.024(4) 0.003(3) -0.004(3) -0.002(3) C2_1 0.044(4) 0.026(3) 0.028(3) 0.002(3) 0.000(3) 0.009(3) F1_1 0.047(5) 0.028(3) 0.027(3) -0.004(2) -0.001(3) 0.013(3) F2_1 0.040(4) 0.037(3) 0.045(3) 0.007(2) 0.018(3) 0.012(2) F3_1 0.080(4) 0.039(2) 0.0290(18) -0.0118(15) -0.021(2) 0.024(2) C3_1 0.023(3) 0.031(3) 0.063(4) 0.014(4) -0.006(3) 0.001(3) F4_1 0.034(6) 0.028(4) 0.105(8) 0.021(4) -0.008(5) -0.002(4) F5_1 0.032(4) 0.036(3) 0.097(6) 0.009(5) -0.033(4) -0.009(4) F6_1 0.041(3) 0.053(3) 0.084(3) 0.032(3) 0.031(3) 0.002(2) C4_1 0.037(3) 0.027(3) 0.024(3) 0.006(2) -0.007(2) 0.008(3) F7_1 0.066(6) 0.048(6) 0.016(3) 0.004(3) -0.005(4) 0.022(5) F8_1 0.049(6) 0.031(3) 0.029(3) 0.012(2) -0.010(4) 0.013(3) F9_1 0.028(2) 0.039(2) 0.045(2) -0.0040(18) -0.0189(17) 0.0020(15) O1_2 0.022(5) 0.027(4) 0.013(3) 0.006(2) 0.000(3) 0.005(3) C1_2 0.020(3) 0.024(4) 0.021(3) 0.000(3) -0.004(3) 0.008(3) C2_2 0.042(3) 0.028(3) 0.024(2) 0.007(2) -0.008(2) 0.001(3) F1_2 0.052(4) 0.039(4) 0.032(5) -0.005(3) -0.019(3) -0.005(3) F2_2 0.060(6) 0.045(3) 0.041(4) 0.016(2) -0.015(5) 0.014(4) F3_2 0.057(3) 0.049(2) 0.034(2) 0.0104(17) 0.0188(18) 0.0038(19) C3_2 0.028(3) 0.031(3) 0.036(3) 0.000(3) -0.004(3) 0.002(2) F4_2 0.053(3) 0.0385(19) 0.0338(16) -0.0126(14) -0.0096(16) 0.0063(18) F5_2 0.023(3) 0.044(4) 0.063(4) -0.004(3) -0.006(2) -0.004(3) F6_2 0.052(7) 0.025(4) 0.047(4) -0.002(3) -0.006(4) -0.003(4) C4_2 0.032(3) 0.026(3) 0.050(4) 0.010(3) 0.007(3) 0.004(2) F7_2 0.044(4) 0.044(4) 0.044(3) 0.016(3) 0.019(3) 0.014(3) F8_2 0.030(4) 0.036(4) 0.054(7) 0.011(3) 0.007(4) 0.021(3) F9_2 0.0225(19) 0.038(2) 0.090(3) 0.004(2) -0.007(2) -0.0032(15) O1_3 0.018(5) 0.046(6) 0.009(4) -0.001(3) -0.002(3) 0.006(3) C1_3 0.014(4) 0.030(4) 0.018(5) 0.002(4) -0.008(3) 0.006(3) C2_3 0.040(4) 0.040(4) 0.018(2) -0.005(3) -0.003(2) 0.009(3) F1_3 0.042(6) 0.059(5) 0.012(2) -0.0051(19) 0.001(2) 0.003(3) F2_3 0.028(3) 0.053(5) 0.029(3) -0.003(4) -0.0033(18) 0.018(3) F3_3 0.044(2) 0.048(2) 0.0286(15) 0.0019(15) 0.0056(14) -0.0126(19) C3_3 0.034(4) 0.040(3) 0.020(2) -0.004(2) -0.006(3) 0.012(3) F4_3 0.050(6) 0.027(3) 0.028(3) -0.004(2) -0.012(3) 0.013(3) F5_3 0.042(4) 0.041(5) 0.016(4) 0.001(3) -0.005(3) 0.013(3) F6_3 0.024(2) 0.065(3) 0.0314(16) 0.000(2) -0.0046(14) 0.017(2) C4_3 0.033(3) 0.043(3) 0.024(2) -0.002(2) -0.011(2) -0.005(3) F7_3 0.029(5) 0.051(4) 0.028(4) -0.003(3) 0.001(4) -0.019(3) F8_3 0.054(7) 0.050(3) 0.028(3) 0.001(3) -0.022(4) -0.008(3) F9_3 0.055(3) 0.0323(19) 0.038(2) -0.0075(14) -0.0107(19) 0.006(2) O1_4 0.015(5) 0.020(6) 0.019(5) -0.005(4) -0.005(3) 0.004(4) C1_4 0.023(5) 0.036(5) 0.011(5) -0.010(4) 0.000(4) 0.004(4) C2_4 0.046(4) 0.041(4) 0.019(3) 0.000(3) -0.009(3) 0.006(3) F1_4 0.062(3) 0.043(3) 0.035(2) 0.0083(19) -0.001(2) -0.012(3) F2_4 0.078(8) 0.072(10) 0.031(6) 0.002(6) -0.028(6) 0.026(7) F3_4 0.063(10) 0.044(6) 0.039(4) -0.008(4) -0.014(4) 0.026(6) C3_4 0.028(3) 0.061(4) 0.015(3) -0.006(3) -0.004(2) -0.007(3) F4_4 0.052(9) 0.072(7) 0.049(8) 0.017(6) -0.010(6) -0.021(6) F5_4 0.020(2) 0.083(4) 0.031(2) -0.014(3) -0.0065(17) 0.007(3) F6_4 0.035(5) 0.082(10) 0.025(3) -0.021(4) -0.006(3) -0.019(6) C4_4 0.030(3) 0.045(4) 0.016(2) -0.005(3) -0.001(2) 0.011(3) F7_4 0.057(4) 0.038(3) 0.034(2) -0.0058(18) 0.002(2) 0.019(3) F8_4 0.043(8) 0.070(9) 0.017(3) -0.010(3) 0.003(3) 0.015(7) F9_4 0.020(3) 0.065(8) 0.028(4) -0.003(5) 0.005(3) 0.017(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1 O1_4 1.714(10) . ? Al1 O1_1 1.723(9) . ? Al1 O1 1.7236(17) . ? Al1 O1_3 1.727(8) . ? Al1 O2 1.7279(17) . ? Al1 O1_2 1.731(8) . ? O1 C1 1.351(3) . ? O2 C5 1.351(3) . ? F10 C6 1.340(3) . ? F11 C6 1.333(3) . ? F12 C6 1.330(3) . ? F13 C7 1.332(3) . ? F14 C7 1.330(3) . ? F15 C7 1.331(3) . ? F16 C8 1.335(3) . ? F17 C8 1.327(3) . ? F18 C8 1.340(3) . ? C5 C6 1.546(3) . ? C5 C8 1.555(3) . ? C5 C7 1.558(3) . ? C1 C2 1.544(3) . ? C1 C3 1.546(3) . ? C1 C4 1.560(3) . ? C2 F2 1.328(3) . ? C2 F3 1.336(3) . ? C2 F1 1.337(3) . ? C3 F4 1.328(3) . ? C3 F5 1.336(3) . ? C3 F6 1.338(3) . ? C4 F9 1.323(3) . ? C4 F8 1.338(3) . ? C4 F7 1.340(3) . ? C34 C33 1.393(3) . ? C34 C35 1.398(3) . ? C34 H34 0.9500 . ? C33 C32 1.393(3) . ? C33 C37 1.506(3) . ? C32 C31 1.388(3) . ? C32 H32 0.9500 . ? C35 C30 1.393(3) . ? C35 C36 1.503(3) . ? C30 C31 1.398(3) . ? C30 H30 0.9500 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C31 C38 1.507(3) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C21 C22 1.388(4) . ? C21 C20 1.395(3) . ? C21 C28 1.506(3) . ? C20 C25 1.392(3) . ? C20 H20 0.9500 . ? C23 C24 1.394(4) . ? C23 C22 1.402(3) . ? C23 C27 1.496(4) . ? C25 C24 1.388(4) . ? C25 C26 1.512(4) . ? C22 H22 0.9500 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C24 H24 0.9500 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? O1_1 C1_1 1.354(9) . ? C1_1 C3_1 1.536(9) . ? C1_1 C2_1 1.545(9) . ? C1_1 C4_1 1.557(9) . ? C2_1 F2_1 1.319(9) . ? C2_1 F3_1 1.335(7) . ? C2_1 F1_1 1.338(10) . ? C3_1 F5_1 1.340(9) . ? C3_1 F4_1 1.341(10) . ? C3_1 F6_1 1.353(8) . ? C4_1 F7_1 1.323(11) . ? C4_1 F9_1 1.325(7) . ? C4_1 F8_1 1.350(9) . ? O1_2 C1_2 1.353(9) . ? C1_2 C3_2 1.545(9) . ? C1_2 C2_2 1.547(9) . ? C1_2 C4_2 1.551(9) . ? C2_2 F3_2 1.326(7) . ? C2_2 F1_2 1.333(11) . ? C2_2 F2_2 1.341(9) . ? C3_2 F4_2 1.326(6) . ? C3_2 F6_2 1.333(9) . ? C3_2 F5_2 1.334(9) . ? C4_2 F9_2 1.331(7) . ? C4_2 F8_2 1.339(9) . ? C4_2 F7_2 1.341(8) . ? O1_3 C1_3 1.376(12) . ? C1_3 C2_3 1.528(11) . ? C1_3 C4_3 1.546(11) . ? C1_3 C3_3 1.549(10) . ? C2_3 F3_3 1.327(8) . ? C2_3 F1_3 1.354(13) . ? C2_3 F2_3 1.365(13) . ? C3_3 F6_3 1.338(8) . ? C3_3 F5_3 1.349(10) . ? C3_3 F4_3 1.352(17) . ? C4_3 F7_3 1.310(14) . ? C4_3 F9_3 1.346(7) . ? C4_3 F8_3 1.362(12) . ? O1_4 C1_4 1.343(15) . ? C1_4 C3_4 1.541(11) . ? C1_4 C2_4 1.543(11) . ? C1_4 C4_4 1.552(11) . ? C2_4 F1_4 1.317(9) . ? C2_4 F3_4 1.329(12) . ? C2_4 F2_4 1.330(12) . ? C3_4 F5_4 1.321(8) . ? C3_4 F6_4 1.332(11) . ? C3_4 F4_4 1.339(12) . ? C4_4 F8_4 1.325(12) . ? C4_4 F9_4 1.329(12) . ? C4_4 F7_4 1.336(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1_4 Al1 O1 114.1(7) . . ? O1_1 Al1 O1 106.8(6) . . ? O1_1 Al1 O1_3 104.0(9) . . ? O1 Al1 O1_3 112.5(6) . . ? O1_4 Al1 O2 104.7(9) . . ? O1_1 Al1 O2 117.3(8) . . ? O1 Al1 O2 107.20(8) . . ? O1_3 Al1 O2 109.2(7) . . ? O1_4 Al1 O1_2 110.7(9) . . ? O1 Al1 O1_2 109.9(6) . . ? O2 Al1 O1_2 110.0(7) . . ? C1 O1 Al1 147.14(15) . . ? C5 O2 Al1 144.23(14) . . ? O2 C5 C6 107.99(18) . . ? O2 C5 C8 111.22(19) . . ? C6 C5 C8 108.79(19) . . ? O2 C5 C7 110.81(18) . . ? C6 C5 C7 108.92(19) . . ? C8 C5 C7 109.04(18) . . ? F12 C6 F11 107.79(19) . . ? F12 C6 F10 106.99(19) . . ? F11 C6 F10 107.51(19) . . ? F12 C6 C5 110.9(2) . . ? F11 C6 C5 112.84(19) . . ? F10 C6 C5 110.52(19) . . ? F14 C7 F15 107.90(19) . . ? F14 C7 F13 107.45(19) . . ? F15 C7 F13 107.6(2) . . ? F14 C7 C5 110.0(2) . . ? F15 C7 C5 112.8(2) . . ? F13 C7 C5 110.88(19) . . ? F17 C8 F16 108.1(2) . . ? F17 C8 F18 107.1(2) . . ? F16 C8 F18 106.97(19) . . ? F17 C8 C5 110.73(19) . . ? F16 C8 C5 112.3(2) . . ? F18 C8 C5 111.36(19) . . ? O1 C1 C2 111.35(19) . . ? O1 C1 C3 108.33(19) . . ? C2 C1 C3 109.11(19) . . ? O1 C1 C4 110.20(19) . . ? C2 C1 C4 109.24(19) . . ? C3 C1 C4 108.55(19) . . ? F2 C2 F3 107.5(2) . . ? F2 C2 F1 106.78(19) . . ? F3 C2 F1 107.3(2) . . ? F2 C2 C1 111.0(2) . . ? F3 C2 C1 113.1(2) . . ? F1 C2 C1 111.0(2) . . ? F4 C3 F5 107.4(2) . . ? F4 C3 F6 107.63(19) . . ? F5 C3 F6 107.28(19) . . ? F4 C3 C1 110.65(19) . . ? F5 C3 C1 110.99(19) . . ? F6 C3 C1 112.6(2) . . ? F9 C4 F8 107.4(2) . . ? F9 C4 F7 107.3(2) . . ? F8 C4 F7 107.4(2) . . ? F9 C4 C1 111.1(2) . . ? F8 C4 C1 110.8(2) . . ? F7 C4 C1 112.6(2) . . ? C33 C34 C35 122.0(2) . . ? C33 C34 H34 119.0 . . ? C35 C34 H34 119.0 . . ? C32 C33 C34 118.1(2) . . ? C32 C33 C37 120.7(2) . . ? C34 C33 C37 121.2(2) . . ? C31 C32 C33 121.8(2) . . ? C31 C32 H32 119.1 . . ? C33 C32 H32 119.1 . . ? C30 C35 C34 118.1(2) . . ? C30 C35 C36 121.1(2) . . ? C34 C35 C36 120.7(2) . . ? C35 C30 C31 121.4(2) . . ? C35 C30 H30 119.3 . . ? C31 C30 H30 119.3 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C31 C30 118.6(2) . . ? C32 C31 C38 120.5(2) . . ? C30 C31 C38 120.9(2) . . ? C33 C37 H37A 109.5 . . ? C33 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C33 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C31 C38 H38A 109.5 . . ? C31 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C31 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C22 C21 C20 118.3(2) . . ? C22 C21 C28 121.2(2) . . ? C20 C21 C28 120.5(2) . . ? C25 C20 C21 121.5(2) . . ? C25 C20 H20 119.3 . . ? C21 C20 H20 119.3 . . ? C24 C23 C22 117.8(2) . . ? C24 C23 C27 120.8(2) . . ? C22 C23 C27 121.3(2) . . ? C24 C25 C20 118.7(2) . . ? C24 C25 C26 120.0(2) . . ? C20 C25 C26 121.3(3) . . ? C21 C22 C23 121.9(2) . . ? C21 C22 H22 119.0 . . ? C23 C22 H22 119.0 . . ? C21 C28 H28A 109.5 . . ? C21 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C21 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C23 C27 H27A 109.5 . . ? C23 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C23 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C24 C23 121.8(2) . . ? C25 C24 H24 119.1 . . ? C23 C24 H24 119.1 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C1_1 O1_1 Al1 149.9(14) . . ? O1_1 C1_1 C3_1 111.5(12) . . ? O1_1 C1_1 C2_1 109.3(11) . . ? C3_1 C1_1 C2_1 109.5(7) . . ? O1_1 C1_1 C4_1 108.1(9) . . ? C3_1 C1_1 C4_1 109.5(7) . . ? C2_1 C1_1 C4_1 108.8(6) . . ? F2_1 C2_1 F3_1 108.6(6) . . ? F2_1 C2_1 F1_1 108.4(10) . . ? F3_1 C2_1 F1_1 105.5(8) . . ? F2_1 C2_1 C1_1 110.9(7) . . ? F3_1 C2_1 C1_1 110.8(6) . . ? F1_1 C2_1 C1_1 112.5(10) . . ? F5_1 C3_1 F4_1 107.3(10) . . ? F5_1 C3_1 F6_1 106.4(6) . . ? F4_1 C3_1 F6_1 106.8(8) . . ? F5_1 C3_1 C1_1 110.6(8) . . ? F4_1 C3_1 C1_1 114.8(9) . . ? F6_1 C3_1 C1_1 110.6(6) . . ? F7_1 C4_1 F9_1 109.2(8) . . ? F7_1 C4_1 F8_1 106.4(10) . . ? F9_1 C4_1 F8_1 107.2(7) . . ? F7_1 C4_1 C1_1 110.5(9) . . ? F9_1 C4_1 C1_1 111.3(5) . . ? F8_1 C4_1 C1_1 112.1(9) . . ? C1_2 O1_2 Al1 148.6(13) . . ? O1_2 C1_2 C3_2 113.0(10) . . ? O1_2 C1_2 C2_2 105.8(9) . . ? C3_2 C1_2 C2_2 110.2(6) . . ? O1_2 C1_2 C4_2 109.8(11) . . ? C3_2 C1_2 C4_2 108.6(6) . . ? C2_2 C1_2 C4_2 109.4(6) . . ? F3_2 C2_2 F1_2 108.6(7) . . ? F3_2 C2_2 F2_2 106.3(7) . . ? F1_2 C2_2 F2_2 107.6(10) . . ? F3_2 C2_2 C1_2 110.8(5) . . ? F1_2 C2_2 C1_2 111.0(9) . . ? F2_2 C2_2 C1_2 112.2(9) . . ? F4_2 C3_2 F6_2 107.7(6) . . ? F4_2 C3_2 F5_2 107.5(6) . . ? F6_2 C3_2 F5_2 107.5(9) . . ? F4_2 C3_2 C1_2 112.3(5) . . ? F6_2 C3_2 C1_2 111.0(8) . . ? F5_2 C3_2 C1_2 110.6(8) . . ? F9_2 C4_2 F8_2 104.6(8) . . ? F9_2 C4_2 F7_2 108.4(5) . . ? F8_2 C4_2 F7_2 107.6(9) . . ? F9_2 C4_2 C1_2 111.4(6) . . ? F8_2 C4_2 C1_2 112.9(9) . . ? F7_2 C4_2 C1_2 111.5(6) . . ? C1_3 O1_3 Al1 145.6(15) . . ? O1_3 C1_3 C2_3 105.4(10) . . ? O1_3 C1_3 C4_3 110.3(10) . . ? C2_3 C1_3 C4_3 110.7(8) . . ? O1_3 C1_3 C3_3 112.3(11) . . ? C2_3 C1_3 C3_3 109.2(7) . . ? C4_3 C1_3 C3_3 108.8(7) . . ? F3_3 C2_3 F1_3 107.8(8) . . ? F3_3 C2_3 F2_3 108.1(7) . . ? F1_3 C2_3 F2_3 105.4(12) . . ? F3_3 C2_3 C1_3 111.3(6) . . ? F1_3 C2_3 C1_3 113.1(10) . . ? F2_3 C2_3 C1_3 110.9(9) . . ? F6_3 C3_3 F5_3 107.4(6) . . ? F6_3 C3_3 F4_3 107.2(7) . . ? F5_3 C3_3 F4_3 105.8(10) . . ? F6_3 C3_3 C1_3 111.6(6) . . ? F5_3 C3_3 C1_3 114.3(8) . . ? F4_3 C3_3 C1_3 110.1(10) . . ? F7_3 C4_3 F9_3 107.1(7) . . ? F7_3 C4_3 F8_3 108.2(10) . . ? F9_3 C4_3 F8_3 107.7(8) . . ? F7_3 C4_3 C1_3 111.4(8) . . ? F9_3 C4_3 C1_3 110.0(5) . . ? F8_3 C4_3 C1_3 112.3(9) . . ? C1_4 O1_4 Al1 150.0(17) . . ? O1_4 C1_4 C3_4 109.2(14) . . ? O1_4 C1_4 C2_4 111.8(12) . . ? C3_4 C1_4 C2_4 110.3(8) . . ? O1_4 C1_4 C4_4 107.4(11) . . ? C3_4 C1_4 C4_4 109.2(8) . . ? C2_4 C1_4 C4_4 108.9(8) . . ? F1_4 C2_4 F3_4 110.2(12) . . ? F1_4 C2_4 F2_4 108.2(10) . . ? F3_4 C2_4 F2_4 108.5(14) . . ? F1_4 C2_4 C1_4 112.8(7) . . ? F3_4 C2_4 C1_4 108.3(13) . . ? F2_4 C2_4 C1_4 108.8(11) . . ? F5_4 C3_4 F6_4 109.0(11) . . ? F5_4 C3_4 F4_4 107.2(11) . . ? F6_4 C3_4 F4_4 105.8(13) . . ? F5_4 C3_4 C1_4 111.5(7) . . ? F6_4 C3_4 C1_4 111.2(12) . . ? F4_4 C3_4 C1_4 111.7(11) . . ? F8_4 C4_4 F9_4 108.2(13) . . ? F8_4 C4_4 F7_4 106.5(12) . . ? F9_4 C4_4 F7_4 106.8(9) . . ? F8_4 C4_4 C1_4 112.9(13) . . ? F9_4 C4_4 C1_4 110.6(11) . . ? F7_4 C4_4 C1_4 111.6(7) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1_4 Al1 O1 C1 -74.8(9) . . . . ? O1_1 Al1 O1 C1 43.3(8) . . . . ? O1_3 Al1 O1 C1 -70.2(7) . . . . ? O2 Al1 O1 C1 169.7(3) . . . . ? O1_2 Al1 O1 C1 50.2(8) . . . . ? O1_4 Al1 O2 C5 -163.4(7) . . . . ? O1_1 Al1 O2 C5 78.1(7) . . . . ? O1 Al1 O2 C5 -41.9(3) . . . . ? O1_3 Al1 O2 C5 -164.0(6) . . . . ? O1_2 Al1 O2 C5 77.6(7) . . . . ? Al1 O2 C5 C6 -172.98(19) . . . . ? Al1 O2 C5 C8 67.7(3) . . . . ? Al1 O2 C5 C7 -53.8(3) . . . . ? O2 C5 C6 F12 44.1(2) . . . . ? C8 C5 C6 F12 164.88(18) . . . . ? C7 C5 C6 F12 -76.4(2) . . . . ? O2 C5 C6 F11 165.13(18) . . . . ? C8 C5 C6 F11 -74.0(2) . . . . ? C7 C5 C6 F11 44.7(3) . . . . ? O2 C5 C6 F10 -74.5(2) . . . . ? C8 C5 C6 F10 46.4(3) . . . . ? C7 C5 C6 F10 165.12(19) . . . . ? O2 C5 C7 F14 44.7(3) . . . . ? C6 C5 C7 F14 163.38(19) . . . . ? C8 C5 C7 F14 -78.0(2) . . . . ? O2 C5 C7 F15 165.28(19) . . . . ? C6 C5 C7 F15 -76.1(3) . . . . ? C8 C5 C7 F15 42.5(3) . . . . ? O2 C5 C7 F13 -74.0(2) . . . . ? C6 C5 C7 F13 44.6(3) . . . . ? C8 C5 C7 F13 163.24(19) . . . . ? O2 C5 C8 F17 38.0(3) . . . . ? C6 C5 C8 F17 -80.8(2) . . . . ? C7 C5 C8 F17 160.5(2) . . . . ? O2 C5 C8 F16 159.03(18) . . . . ? C6 C5 C8 F16 40.2(2) . . . . ? C7 C5 C8 F16 -78.5(2) . . . . ? O2 C5 C8 F18 -81.0(2) . . . . ? C6 C5 C8 F18 160.15(19) . . . . ? C7 C5 C8 F18 41.5(3) . . . . ? Al1 O1 C1 C2 41.7(3) . . . . ? Al1 O1 C1 C3 161.7(2) . . . . ? Al1 O1 C1 C4 -79.7(3) . . . . ? O1 C1 C2 F2 -44.5(2) . . . . ? C3 C1 C2 F2 -163.99(19) . . . . ? C4 C1 C2 F2 77.5(2) . . . . ? O1 C1 C2 F3 -165.32(18) . . . . ? C3 C1 C2 F3 75.2(2) . . . . ? C4 C1 C2 F3 -43.4(3) . . . . ? O1 C1 C2 F1 74.1(2) . . . . ? C3 C1 C2 F1 -45.4(3) . . . . ? C4 C1 C2 F1 -163.95(19) . . . . ? O1 C1 C3 F4 -44.6(3) . . . . ? C2 C1 C3 F4 76.8(2) . . . . ? C4 C1 C3 F4 -164.3(2) . . . . ? O1 C1 C3 F5 74.6(2) . . . . ? C2 C1 C3 F5 -164.04(18) . . . . ? C4 C1 C3 F5 -45.1(3) . . . . ? O1 C1 C3 F6 -165.12(18) . . . . ? C2 C1 C3 F6 -43.7(2) . . . . ? C4 C1 C3 F6 75.2(2) . . . . ? O1 C1 C4 F9 -41.1(3) . . . . ? C2 C1 C4 F9 -163.75(19) . . . . ? C3 C1 C4 F9 77.4(2) . . . . ? O1 C1 C4 F8 78.2(2) . . . . ? C2 C1 C4 F8 -44.5(3) . . . . ? C3 C1 C4 F8 -163.4(2) . . . . ? O1 C1 C4 F7 -161.6(2) . . . . ? C2 C1 C4 F7 75.8(3) . . . . ? C3 C1 C4 F7 -43.1(3) . . . . ? C35 C34 C33 C32 -0.7(4) . . . . ? C35 C34 C33 C37 177.2(2) . . . . ? C34 C33 C32 C31 1.9(4) . . . . ? C37 C33 C32 C31 -176.1(2) . . . . ? C33 C34 C35 C30 0.1(4) . . . . ? C33 C34 C35 C36 -177.9(2) . . . . ? C34 C35 C30 C31 -0.6(4) . . . . ? C36 C35 C30 C31 177.4(2) . . . . ? C33 C32 C31 C30 -2.4(4) . . . . ? C33 C32 C31 C38 175.8(2) . . . . ? C35 C30 C31 C32 1.7(4) . . . . ? C35 C30 C31 C38 -176.5(2) . . . . ? C22 C21 C20 C25 0.9(4) . . . . ? C28 C21 C20 C25 -179.2(2) . . . . ? C21 C20 C25 C24 -1.4(4) . . . . ? C21 C20 C25 C26 177.7(2) . . . . ? C20 C21 C22 C23 -0.4(4) . . . . ? C28 C21 C22 C23 179.7(2) . . . . ? C24 C23 C22 C21 0.5(4) . . . . ? C27 C23 C22 C21 -176.6(2) . . . . ? C20 C25 C24 C23 1.6(4) . . . . ? C26 C25 C24 C23 -177.6(2) . . . . ? C22 C23 C24 C25 -1.1(4) . . . . ? C27 C23 C24 C25 176.1(2) . . . . ? O1 Al1 O1_1 C1_1 -166(3) . . . . ? O1_3 Al1 O1_1 C1_1 -46(4) . . . . ? O2 Al1 O1_1 C1_1 74(3) . . . . ? Al1 O1_1 C1_1 C3_1 -51(4) . . . . ? Al1 O1_1 C1_1 C2_1 70(4) . . . . ? Al1 O1_1 C1_1 C4_1 -171(3) . . . . ? O1_1 C1_1 C2_1 F2_1 40.8(12) . . . . ? C3_1 C1_1 C2_1 F2_1 163.2(7) . . . . ? C4_1 C1_1 C2_1 F2_1 -77.1(8) . . . . ? O1_1 C1_1 C2_1 F3_1 -79.8(11) . . . . ? C3_1 C1_1 C2_1 F3_1 42.6(8) . . . . ? C4_1 C1_1 C2_1 F3_1 162.3(6) . . . . ? O1_1 C1_1 C2_1 F1_1 162.3(13) . . . . ? C3_1 C1_1 C2_1 F1_1 -75.2(11) . . . . ? C4_1 C1_1 C2_1 F1_1 44.5(11) . . . . ? O1_1 C1_1 C3_1 F5_1 41.3(13) . . . . ? C2_1 C1_1 C3_1 F5_1 -79.8(10) . . . . ? C4_1 C1_1 C3_1 F5_1 160.9(8) . . . . ? O1_1 C1_1 C3_1 F4_1 162.8(12) . . . . ? C2_1 C1_1 C3_1 F4_1 41.8(10) . . . . ? C4_1 C1_1 C3_1 F4_1 -77.5(10) . . . . ? O1_1 C1_1 C3_1 F6_1 -76.3(11) . . . . ? C2_1 C1_1 C3_1 F6_1 162.6(6) . . . . ? C4_1 C1_1 C3_1 F6_1 43.3(8) . . . . ? O1_1 C1_1 C4_1 F7_1 46.0(15) . . . . ? C3_1 C1_1 C4_1 F7_1 -75.7(11) . . . . ? C2_1 C1_1 C4_1 F7_1 164.6(9) . . . . ? O1_1 C1_1 C4_1 F9_1 -75.5(12) . . . . ? C3_1 C1_1 C4_1 F9_1 162.8(6) . . . . ? C2_1 C1_1 C4_1 F9_1 43.1(8) . . . . ? O1_1 C1_1 C4_1 F8_1 164.5(13) . . . . ? C3_1 C1_1 C4_1 F8_1 42.8(10) . . . . ? C2_1 C1_1 C4_1 F8_1 -76.9(10) . . . . ? O1_4 Al1 O1_2 C1_2 -26(3) . . . . ? O1 Al1 O1_2 C1_2 -153(3) . . . . ? O2 Al1 O1_2 C1_2 89(3) . . . . ? Al1 O1_2 C1_2 C3_2 -35(3) . . . . ? Al1 O1_2 C1_2 C2_2 -156(3) . . . . ? Al1 O1_2 C1_2 C4_2 86(3) . . . . ? O1_2 C1_2 C2_2 F3_2 78.0(11) . . . . ? C3_2 C1_2 C2_2 F3_2 -44.4(8) . . . . ? C4_2 C1_2 C2_2 F3_2 -163.8(5) . . . . ? O1_2 C1_2 C2_2 F1_2 -42.8(13) . . . . ? C3_2 C1_2 C2_2 F1_2 -165.2(9) . . . . ? C4_2 C1_2 C2_2 F1_2 75.4(10) . . . . ? O1_2 C1_2 C2_2 F2_2 -163.3(12) . . . . ? C3_2 C1_2 C2_2 F2_2 74.2(10) . . . . ? C4_2 C1_2 C2_2 F2_2 -45.1(10) . . . . ? O1_2 C1_2 C3_2 F4_2 80.7(12) . . . . ? C2_2 C1_2 C3_2 F4_2 -161.2(6) . . . . ? C4_2 C1_2 C3_2 F4_2 -41.4(8) . . . . ? O1_2 C1_2 C3_2 F6_2 -158.6(12) . . . . ? C2_2 C1_2 C3_2 F6_2 -40.6(9) . . . . ? C4_2 C1_2 C3_2 F6_2 79.2(9) . . . . ? O1_2 C1_2 C3_2 F5_2 -39.4(13) . . . . ? C2_2 C1_2 C3_2 F5_2 78.7(8) . . . . ? C4_2 C1_2 C3_2 F5_2 -161.5(7) . . . . ? O1_2 C1_2 C4_2 F9_2 72.6(10) . . . . ? C3_2 C1_2 C4_2 F9_2 -163.4(6) . . . . ? C2_2 C1_2 C4_2 F9_2 -43.1(8) . . . . ? O1_2 C1_2 C4_2 F8_2 -170.0(11) . . . . ? C3_2 C1_2 C4_2 F8_2 -46.0(10) . . . . ? C2_2 C1_2 C4_2 F8_2 74.3(10) . . . . ? O1_2 C1_2 C4_2 F7_2 -48.6(11) . . . . ? C3_2 C1_2 C4_2 F7_2 75.4(8) . . . . ? C2_2 C1_2 C4_2 F7_2 -164.3(7) . . . . ? O1_1 Al1 O1_3 C1_3 153(2) . . . . ? O1 Al1 O1_3 C1_3 -92(2) . . . . ? O2 Al1 O1_3 C1_3 27(3) . . . . ? Al1 O1_3 C1_3 C2_3 150(2) . . . . ? Al1 O1_3 C1_3 C4_3 -90(2) . . . . ? Al1 O1_3 C1_3 C3_3 31(3) . . . . ? O1_3 C1_3 C2_3 F3_3 -76.7(10) . . . . ? C4_3 C1_3 C2_3 F3_3 164.0(6) . . . . ? C3_3 C1_3 C2_3 F3_3 44.2(9) . . . . ? O1_3 C1_3 C2_3 F1_3 161.8(13) . . . . ? C4_3 C1_3 C2_3 F1_3 42.5(12) . . . . ? C3_3 C1_3 C2_3 F1_3 -77.3(13) . . . . ? O1_3 C1_3 C2_3 F2_3 43.7(12) . . . . ? C4_3 C1_3 C2_3 F2_3 -75.6(10) . . . . ? C3_3 C1_3 C2_3 F2_3 164.5(9) . . . . ? O1_3 C1_3 C3_3 F6_3 -81.3(11) . . . . ? C2_3 C1_3 C3_3 F6_3 162.1(6) . . . . ? C4_3 C1_3 C3_3 F6_3 41.1(9) . . . . ? O1_3 C1_3 C3_3 F5_3 156.5(12) . . . . ? C2_3 C1_3 C3_3 F5_3 39.9(11) . . . . ? C4_3 C1_3 C3_3 F5_3 -81.1(10) . . . . ? O1_3 C1_3 C3_3 F4_3 37.6(14) . . . . ? C2_3 C1_3 C3_3 F4_3 -79.0(11) . . . . ? C4_3 C1_3 C3_3 F4_3 160.0(9) . . . . ? O1_3 C1_3 C4_3 F7_3 46.4(13) . . . . ? C2_3 C1_3 C4_3 F7_3 162.7(9) . . . . ? C3_3 C1_3 C4_3 F7_3 -77.2(10) . . . . ? O1_3 C1_3 C4_3 F9_3 -72.2(11) . . . . ? C2_3 C1_3 C4_3 F9_3 44.1(9) . . . . ? C3_3 C1_3 C4_3 F9_3 164.2(6) . . . . ? O1_3 C1_3 C4_3 F8_3 167.8(12) . . . . ? C2_3 C1_3 C4_3 F8_3 -75.8(11) . . . . ? C3_3 C1_3 C4_3 F8_3 44.2(11) . . . . ? O1 Al1 O1_4 C1_4 -81(3) . . . . ? O2 Al1 O1_4 C1_4 36(3) . . . . ? O1_2 Al1 O1_4 C1_4 154(3) . . . . ? Al1 O1_4 C1_4 C3_4 -63(3) . . . . ? Al1 O1_4 C1_4 C2_4 59(4) . . . . ? Al1 O1_4 C1_4 C4_4 179(3) . . . . ? O1_4 C1_4 C2_4 F1_4 76.1(14) . . . . ? C3_4 C1_4 C2_4 F1_4 -162.2(7) . . . . ? C4_4 C1_4 C2_4 F1_4 -42.4(11) . . . . ? O1_4 C1_4 C2_4 F3_4 -46.1(19) . . . . ? C3_4 C1_4 C2_4 F3_4 75.6(15) . . . . ? C4_4 C1_4 C2_4 F3_4 -164.5(14) . . . . ? O1_4 C1_4 C2_4 F2_4 -163.8(16) . . . . ? C3_4 C1_4 C2_4 F2_4 -42.1(13) . . . . ? C4_4 C1_4 C2_4 F2_4 77.7(13) . . . . ? O1_4 C1_4 C3_4 F5_4 81.5(12) . . . . ? C2_4 C1_4 C3_4 F5_4 -41.7(11) . . . . ? C4_4 C1_4 C3_4 F5_4 -161.4(7) . . . . ? O1_4 C1_4 C3_4 F6_4 -156.5(14) . . . . ? C2_4 C1_4 C3_4 F6_4 80.2(13) . . . . ? C4_4 C1_4 C3_4 F6_4 -39.5(14) . . . . ? O1_4 C1_4 C3_4 F4_4 -38.5(16) . . . . ? C2_4 C1_4 C3_4 F4_4 -161.7(12) . . . . ? C4_4 C1_4 C3_4 F4_4 78.6(14) . . . . ? O1_4 C1_4 C4_4 F8_4 -167.5(16) . . . . ? C3_4 C1_4 C4_4 F8_4 74.2(14) . . . . ? C2_4 C1_4 C4_4 F8_4 -46.3(15) . . . . ? O1_4 C1_4 C4_4 F9_4 -46.1(16) . . . . ? C3_4 C1_4 C4_4 F9_4 -164.3(11) . . . . ? C2_4 C1_4 C4_4 F9_4 75.1(13) . . . . ? O1_4 C1_4 C4_4 F7_4 72.6(13) . . . . ? C3_4 C1_4 C4_4 F7_4 -45.6(10) . . . . ? C2_4 C1_4 C4_4 F7_4 -166.2(7) . . . . ? _shelx_res_file ; TITL p21c in P2(1)/c p21c.res created by SHELXL-2018/3 at 13:19:54 on 08-Aug-2019 CELL 0.71073 10.5086 20.9035 20.5072 90 94.13 90 ZERR 4 0.0003 0.0005 0.0005 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H O F AL GA UNIT 136 96 16 144 4 4 REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]- REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite REM https://doi.org/10.1107/S1600576718004508 SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4 SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4 SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4 SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4 SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7 SADI_CCF3 0.02 O1 C1 SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1 SIMU_CCF3 O1 > F9 RIGU_CCF3 O1 > F9 SAME_CCF3 O1 > F9 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! ACTA CONF L.S. 1 PLAN 20 SADI Al1 O1_* TEMP -173.18 BOND $H SIZE 0.11 0.10 0.99 fmap 2 SIMU 0.03 0.06 1 REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C4 ON O2 C5 C7 OCC 11 RESI CCF3 WGHT 0.049300 FVAR 0.08684 0.48166 0.55902 GA1 6 0.639513 0.561736 0.237758 11.00000 0.02411 0.02509 = 0.02491 0.00000 -0.00158 0.00159 AL1 5 0.064281 0.260190 0.478724 11.00000 0.01606 0.01976 = 0.01369 -0.00007 -0.00220 0.00124 O1 3 0.120467 0.336570 0.494130 11.00000 0.01593 0.02187 = 0.02317 -0.00115 -0.00225 -0.00160 O2 3 -0.097354 0.260914 0.489317 11.00000 0.01700 0.02602 = 0.01665 -0.00417 0.00040 0.00073 F10 4 -0.362563 0.278257 0.447769 11.00000 0.02265 0.04196 = 0.02735 0.00097 -0.01014 0.00190 F11 4 -0.404361 0.257815 0.547038 11.00000 0.02062 0.04885 = 0.03555 -0.00163 0.00538 -0.00228 F12 4 -0.301423 0.189571 0.492526 11.00000 0.02691 0.02714 = 0.04239 -0.00400 -0.00180 -0.00535 F13 4 -0.175183 0.202424 0.610080 11.00000 0.04034 0.04365 = 0.02848 0.01315 0.00120 0.00379 F14 4 -0.031518 0.275541 0.616640 11.00000 0.02288 0.05771 = 0.02207 -0.00630 -0.00811 0.00749 F15 4 -0.222344 0.297022 0.641449 11.00000 0.03254 0.06818 = 0.01960 -0.00712 0.00369 0.01577 F16 4 -0.313278 0.377295 0.540565 11.00000 0.02354 0.03308 = 0.04458 -0.00660 -0.00017 0.00939 F17 4 -0.189442 0.376065 0.461252 11.00000 0.04569 0.02834 = 0.03492 0.00598 0.00448 0.00192 F18 4 -0.110398 0.386667 0.560069 11.00000 0.02680 0.03300 = 0.04594 -0.01528 -0.00147 -0.00436 C5 1 -0.187321 0.282851 0.527506 11.00000 0.01747 0.02239 = 0.01764 -0.00030 -0.00196 0.00122 C6 1 -0.315963 0.251671 0.503988 11.00000 0.02202 0.02833 = 0.02384 0.00047 0.00088 0.00067 C7 1 -0.154299 0.264421 0.600364 11.00000 0.02018 0.03755 = 0.02243 -0.00178 -0.00027 0.00597 C8 1 -0.201069 0.356755 0.522178 11.00000 0.02168 0.02902 = 0.02940 -0.00587 0.00039 0.00035 C1 1 0.223139 0.375179 0.503814 11.00000 0.01563 0.02218 = 0.02106 0.00104 -0.00347 -0.00051 C2 1 0.325770 0.359140 0.456114 11.00000 0.02162 0.02860 = 0.03030 -0.00068 -0.00039 -0.00063 F1 4 0.290695 0.379726 0.395762 11.00000 0.03938 0.04638 = 0.02532 0.00201 0.00753 -0.00334 F2 4 0.342786 0.296339 0.451998 11.00000 0.02516 0.03092 = 0.04945 -0.00951 0.00445 0.00466 F3 4 0.439106 0.385305 0.473513 11.00000 0.01746 0.04354 = 0.05143 -0.00543 0.00374 -0.00641 C3 1 0.178864 0.445110 0.492597 11.00000 0.02221 0.02551 = 0.02731 0.00163 -0.00199 -0.00088 F4 4 0.100278 0.449626 0.439084 11.00000 0.03712 0.03267 = 0.03459 0.00784 -0.01231 0.00733 F5 4 0.116024 0.466252 0.542727 11.00000 0.03131 0.02826 = 0.03896 -0.00874 0.00246 0.00367 F6 4 0.276147 0.485252 0.485743 11.00000 0.03304 0.02488 = 0.04649 0.00509 0.00086 -0.00681 C4 1 0.282171 0.368632 0.575530 11.00000 0.02733 0.02969 = 0.02610 0.00067 -0.00750 -0.00362 F7 4 0.358327 0.417827 0.593769 11.00000 0.03452 0.03947 = 0.03403 -0.00366 -0.01521 -0.00995 F8 4 0.351892 0.315202 0.582799 11.00000 0.03636 0.03419 = 0.04108 0.00793 -0.02040 0.00475 F9 4 0.192063 0.365523 0.617272 11.00000 0.04144 0.05384 = 0.02015 0.00217 0.00000 -0.00931 C34 1 0.369703 0.548728 0.213201 11.00000 0.02002 0.02249 = 0.03079 -0.00487 -0.00290 0.00113 AFIX 43 H34 2 0.340368 0.506496 0.203866 11.00000 -1.20000 AFIX 0 C33 1 0.380575 0.569536 0.277905 11.00000 0.01599 0.03244 = 0.02433 0.00128 -0.00203 0.00415 C32 1 0.425173 0.631355 0.290545 11.00000 0.01543 0.03210 = 0.02656 -0.00924 -0.00400 0.00558 AFIX 43 H32 2 0.435587 0.645809 0.334526 11.00000 -1.20000 AFIX 0 C35 1 0.400676 0.588144 0.161618 11.00000 0.01782 0.02848 = 0.02229 -0.00165 -0.00583 0.00284 C30 1 0.443758 0.649851 0.176371 11.00000 0.02026 0.02429 = 0.02614 0.00456 -0.00252 0.00409 AFIX 43 H30 2 0.466094 0.677168 0.141976 11.00000 -1.20000 AFIX 0 C36 1 0.383709 0.565133 0.092086 11.00000 0.04297 0.03599 = 0.02259 -0.00274 -0.00392 0.00016 AFIX 137 H36A 2 0.294883 0.571492 0.075369 11.00000 -1.50000 H36B 2 0.404980 0.519546 0.090375 11.00000 -1.50000 H36C 2 0.440202 0.589360 0.065185 11.00000 -1.50000 AFIX 0 C31 1 0.454835 0.672445 0.240675 11.00000 0.01654 0.02497 = 0.03564 -0.00430 -0.00380 0.00410 C37 1 0.341145 0.527432 0.332519 11.00000 0.02650 0.04351 = 0.02841 0.00163 0.00199 -0.00427 AFIX 137 H37A 2 0.409049 0.526804 0.367870 11.00000 -1.50000 H37B 2 0.326063 0.483871 0.316065 11.00000 -1.50000 H37C 2 0.262663 0.544219 0.349164 11.00000 -1.50000 AFIX 0 C38 1 0.494310 0.740494 0.255563 11.00000 0.03632 0.02783 = 0.04824 -0.00734 -0.00686 -0.00104 AFIX 137 H38A 2 0.530123 0.759372 0.217156 11.00000 -1.50000 H38B 2 0.558750 0.741073 0.292562 11.00000 -1.50000 H38C 2 0.419731 0.765295 0.266654 11.00000 -1.50000 AFIX 0 C21 1 0.721927 0.447952 0.167561 11.00000 0.02895 0.02287 = 0.02623 -0.00352 -0.00154 0.00705 C20 1 0.838294 0.474763 0.190372 11.00000 0.02348 0.02997 = 0.02889 0.00415 0.00468 0.00696 AFIX 43 H20 2 0.894183 0.490749 0.159808 11.00000 -1.20000 AFIX 0 C23 1 0.673450 0.429166 0.280511 11.00000 0.03008 0.01946 = 0.02967 0.00331 0.00335 0.00508 C25 1 0.874370 0.478621 0.256918 11.00000 0.01977 0.02800 = 0.03489 0.00295 -0.00733 0.00368 C22 1 0.641003 0.425694 0.213106 11.00000 0.02685 0.02164 = 0.03419 -0.00071 -0.00333 0.00175 AFIX 43 H22 2 0.561275 0.407572 0.198152 11.00000 -1.20000 AFIX 0 C28 1 0.685659 0.443537 0.095305 11.00000 0.05025 0.03680 = 0.02585 -0.00651 -0.00449 0.00286 AFIX 137 H28A 2 0.672163 0.486642 0.077326 11.00000 -1.50000 H28B 2 0.606897 0.418637 0.088035 11.00000 -1.50000 H28C 2 0.754316 0.422459 0.073534 11.00000 -1.50000 AFIX 0 C27 1 0.588442 0.401782 0.328927 11.00000 0.04255 0.04060 = 0.03940 0.00848 0.00638 -0.00202 AFIX 137 H27A 2 0.582419 0.431842 0.365247 11.00000 -1.50000 H27B 2 0.623985 0.361147 0.345669 11.00000 -1.50000 H27C 2 0.503252 0.394423 0.307573 11.00000 -1.50000 AFIX 0 C24 1 0.790628 0.456425 0.301104 11.00000 0.03217 0.02718 = 0.02312 0.00019 -0.00473 0.00901 AFIX 43 H24 2 0.813753 0.459894 0.346610 11.00000 -1.20000 AFIX 0 C26 1 1.002697 0.505428 0.281386 11.00000 0.02884 0.06250 = 0.05037 0.00713 -0.01300 -0.00248 AFIX 137 H26A 2 1.045652 0.523124 0.244548 11.00000 -1.50000 H26B 2 1.055103 0.471240 0.302077 11.00000 -1.50000 H26C 2 0.990498 0.539293 0.313390 11.00000 -1.50000 AFIX 0 RESI 1 CCF3 PART 1 21 O1 3 0.158116 0.209440 0.527868 21.00000 0.02050 0.01868 = 0.02168 -0.00158 -0.00103 0.00599 C1 1 0.198917 0.149539 0.543482 21.00000 0.01946 0.01474 = 0.02428 0.00294 -0.00450 -0.00247 C2 1 0.283612 0.124886 0.490301 21.00000 0.04444 0.02582 = 0.02820 0.00177 -0.00017 0.00923 F1 4 0.355607 0.074917 0.510523 21.00000 0.04680 0.02789 = 0.02715 -0.00410 -0.00120 0.01279 F2 4 0.359474 0.170557 0.471489 21.00000 0.04020 0.03683 = 0.04494 0.00719 0.01805 0.01211 F3 4 0.212121 0.104106 0.438134 21.00000 0.08032 0.03917 = 0.02899 -0.01184 -0.02126 0.02445 C3 1 0.086523 0.103451 0.549644 21.00000 0.02256 0.03133 = 0.06315 0.01391 -0.00639 0.00098 F4 4 0.116911 0.041210 0.547418 21.00000 0.03360 0.02764 = 0.10523 0.02060 -0.00819 -0.00168 F5 4 -0.005096 0.114171 0.501983 21.00000 0.03159 0.03579 = 0.09659 0.00890 -0.03322 -0.00876 F6 4 0.032525 0.113022 0.606778 21.00000 0.04081 0.05296 = 0.08383 0.03214 0.03061 0.00247 C4 1 0.280511 0.152811 0.609857 21.00000 0.03674 0.02719 = 0.02379 0.00582 -0.00734 0.00815 F7 4 0.222458 0.187887 0.652499 21.00000 0.06642 0.04760 = 0.01612 0.00373 -0.00471 0.02228 F8 4 0.298382 0.094478 0.637285 21.00000 0.04914 0.03141 = 0.02861 0.01155 -0.00999 0.01290 F9 4 0.394940 0.177208 0.602404 21.00000 0.02817 0.03932 = 0.04517 -0.00403 -0.01888 0.00199 PART 0 RESI 0 RESI 2 CCF3 PART 2 -21 O1 3 0.141152 0.206954 0.532906 -21.00000 0.02154 0.02660 = 0.01301 0.00605 0.00036 0.00536 C1 1 0.182476 0.146664 0.545905 -21.00000 0.01959 0.02444 = 0.02081 -0.00004 -0.00354 0.00830 C2 1 0.192791 0.140574 0.621295 -21.00000 0.04239 0.02784 = 0.02407 0.00709 -0.00750 0.00144 F1 4 0.245159 0.192794 0.649228 -21.00000 0.05192 0.03851 = 0.03219 -0.00503 -0.01878 -0.00515 F2 4 0.263844 0.090264 0.641963 -21.00000 0.05995 0.04467 = 0.04097 0.01619 -0.01453 0.01435 F3 4 0.078612 0.131920 0.643533 -21.00000 0.05666 0.04942 = 0.03368 0.01037 0.01876 0.00378 C3 1 0.091502 0.094998 0.515319 -21.00000 0.02772 0.03062 = 0.03627 -0.00034 -0.00447 0.00208 F4 4 0.107888 0.085451 0.452550 -21.00000 0.05337 0.03851 = 0.03375 -0.01256 -0.00957 0.00632 F5 4 -0.029823 0.112021 0.519982 -21.00000 0.02255 0.04371 = 0.06271 -0.00443 -0.00584 -0.00350 F6 4 0.109204 0.039177 0.546028 -21.00000 0.05249 0.02459 = 0.04717 -0.00159 -0.00648 -0.00348 C4 1 0.316177 0.137057 0.519953 -21.00000 0.03160 0.02632 = 0.04985 0.00988 0.00709 0.00422 F7 4 0.319204 0.157497 0.458120 -21.00000 0.04428 0.04449 = 0.04363 0.01637 0.01909 0.01368 F8 4 0.354086 0.075879 0.521731 -21.00000 0.02978 0.03600 = 0.05355 0.01144 0.00725 0.02068 F9 4 0.405829 0.168081 0.556633 -21.00000 0.02253 0.03777 = 0.09009 0.00410 -0.00673 -0.00316 PART 0 RESI 0 RESI 3 CF3 PART 1 31 O1 3 0.088009 0.235057 0.400323 31.00000 0.01783 0.04573 = 0.00869 -0.00148 -0.00187 0.00579 C1 1 0.036601 0.231526 0.336795 31.00000 0.01439 0.03007 = 0.01760 0.00177 -0.00796 0.00601 C2 1 0.150456 0.233233 0.294475 31.00000 0.03966 0.04027 = 0.01784 -0.00484 -0.00299 0.00885 F1 4 0.121813 0.211741 0.232851 31.00000 0.04217 0.05907 = 0.01186 -0.00513 0.00126 0.00289 F2 4 0.246268 0.194482 0.319706 31.00000 0.02770 0.05345 = 0.02902 -0.00349 -0.00330 0.01753 F3 4 0.196637 0.292061 0.290376 31.00000 0.04429 0.04775 = 0.02860 0.00194 0.00559 -0.01265 C3 1 -0.052758 0.288678 0.318386 31.00000 0.03433 0.03997 = 0.02019 -0.00381 -0.00608 0.01194 F4 4 -0.005252 0.342910 0.346674 31.00000 0.05005 0.02721 = 0.02838 -0.00388 -0.01218 0.01289 F5 4 -0.067350 0.301071 0.253701 31.00000 0.04237 0.04063 = 0.01580 0.00072 -0.00455 0.01324 F6 4 -0.169163 0.279844 0.339280 31.00000 0.02397 0.06496 = 0.03144 -0.00006 -0.00465 0.01722 C4 1 -0.039324 0.168633 0.325780 31.00000 0.03251 0.04328 = 0.02358 -0.00223 -0.01144 -0.00482 F7 4 -0.114204 0.158182 0.373065 31.00000 0.02874 0.05075 = 0.02800 -0.00309 0.00085 -0.01888 F8 4 -0.112337 0.168639 0.268132 31.00000 0.05439 0.04951 = 0.02843 0.00051 -0.02203 -0.00828 F9 4 0.041390 0.118709 0.324856 31.00000 0.05483 0.03231 = 0.03803 -0.00747 -0.01069 0.00558 RESI 0 PART 0 REM rem dsr put oc(cf3)3 with o1 c1 c2 c3 c4 on O1_3 c1_3 q6 Q4 q7 resi ccf3 = RESI CCF3 4 PART 2 -31 O1 3 0.075037 0.235472 0.399642 -31.00000 0.01483 0.01988 = 0.01936 -0.00537 -0.00515 0.00401 C1 1 0.028467 0.234636 0.336927 -31.00000 0.02276 0.03631 = 0.01088 -0.01024 -0.00014 0.00360 C2 1 0.018823 0.302575 0.307550 -31.00000 0.04584 0.04118 = 0.01895 -0.00004 -0.00887 0.00579 F1 4 0.130216 0.325520 0.293384 -31.00000 0.06165 0.04315 = 0.03523 0.00834 -0.00132 -0.01151 F2 4 -0.057099 0.300843 0.252783 -31.00000 0.07766 0.07178 = 0.03090 0.00192 -0.02837 0.02572 F3 4 -0.033762 0.340595 0.350034 -31.00000 0.06341 0.04441 = 0.03875 -0.00805 -0.01440 0.02592 C3 1 -0.103615 0.202225 0.332317 -31.00000 0.02811 0.06081 = 0.01472 -0.00626 -0.00374 -0.00662 F4 4 -0.107376 0.152443 0.373201 -31.00000 0.05208 0.07245 = 0.04910 0.01735 -0.01033 -0.02066 F5 4 -0.194206 0.242390 0.347085 -31.00000 0.01951 0.08324 = 0.03137 -0.01427 -0.00645 0.00711 F6 4 -0.132273 0.178712 0.272707 -31.00000 0.03515 0.08244 = 0.02549 -0.02100 -0.00626 -0.01881 C4 1 0.121559 0.194396 0.298133 -31.00000 0.02977 0.04522 = 0.01581 -0.00537 -0.00066 0.01105 F7 4 0.112457 0.132062 0.311376 -31.00000 0.05692 0.03833 = 0.03446 -0.00577 0.00171 0.01875 F8 4 0.099919 0.200371 0.233993 -31.00000 0.04332 0.07022 = 0.01665 -0.01039 0.00323 0.01545 F9 4 0.241722 0.211230 0.314172 -31.00000 0.02020 0.06500 = 0.02837 -0.00278 0.00498 0.01667 PART 0 RESI 0 HKLF 4 REM p21c in P2(1)/c REM wR2 = 0.100809, GooF = S = 1.01523, Restrained GooF = 0.94652 for all data REM R1 = 0.039983 for 7085 Fo > 4sig(Fo) and 0.079441 for all 10786 data REM 945 parameters refined using 1924 restraints END WGHT 0.0493 0.0000 REM Highest difference peak 0.406, deepest hole -0.689, 1-sigma level 0.073 Q1 1 0.6918 0.6019 0.2176 11.00000 0.05 0.41 Q2 1 0.7506 0.5647 0.2192 11.00000 0.05 0.36 Q3 1 0.6807 0.5285 0.2072 11.00000 0.05 0.36 Q4 1 0.7401 0.4707 0.0667 11.00000 0.05 0.35 Q5 1 0.2756 0.3717 0.4871 11.00000 0.05 0.33 Q6 1 0.6860 0.3929 0.0901 11.00000 0.05 0.33 Q7 1 0.5918 0.5882 0.2737 11.00000 0.05 0.32 Q8 1 0.6394 0.4370 0.3132 11.00000 0.05 0.31 Q9 1 -0.1802 0.3161 0.5156 11.00000 0.05 0.31 Q10 1 0.1829 0.3571 0.4989 11.00000 0.05 0.31 Q11 1 -0.1286 0.2540 0.4775 11.00000 0.05 0.30 Q12 1 0.5863 0.6685 0.2340 11.00000 0.05 0.30 Q13 1 0.5938 0.5394 0.2789 11.00000 0.05 0.30 Q14 1 0.1385 0.3033 0.4745 11.00000 0.05 0.30 Q15 1 -0.1350 0.2674 0.5111 11.00000 0.05 0.29 Q16 1 0.5874 0.5160 0.2606 11.00000 0.05 0.29 Q17 1 0.3484 0.5659 0.2460 11.00000 0.05 0.29 Q18 1 0.8795 0.5410 0.3472 11.00000 0.05 0.28 Q19 1 -0.1713 0.2796 0.5595 11.00000 0.05 0.28 Q20 1 0.1928 0.4095 0.5090 11.00000 0.05 0.27 ; _shelx_res_checksum 64461 _shelx_hkl_file ; 1 0 0 323.11 10.61 1 0 0 339.50 10.60 2 0 0 314.68 10.15 -2 0 0 315.79 10.22 -2 0 0 312.67 10.15 -3 0 0 259.16 8.54 -3 0 0 259.24 8.64 -3 0 0 270.71 8.60 -4 0 0 999.89 32.00 -4 0 0 1000.00 32.11 -5 0 0 2.58 0.56 -5 0 0 2.08 0.52 -5 0 0 2.02 0.43 -6 0 0 23.04 1.35 -6 0 0 23.49 1.42 -6 0 0 19.69 1.14 -7 0 0 69.32 2.90 -7 0 0 66.92 2.94 -7 0 0 66.54 2.64 -8 0 0 5.33 0.73 -8 0 0 6.08 0.95 -9 0 0 17.52 1.60 -9 0 0 16.39 1.29 -10 0 0 2.83 0.91 -10 0 0 1.14 0.65 -11 0 0 22.53 2.03 -12 0 0 9.30 1.53 -13 0 0 11.00 1.72 -1 -1 0 76.37 2.49 1 -1 0 74.95 2.45 1 -1 0 77.64 2.44 1 1 0 68.99 2.42 -2 -1 0 0.62 0.18 -2 -1 0 1.19 0.27 -2 -1 0 0.83 0.23 2 1 0 0.66 0.21 2 1 0 0.76 0.17 -2 1 0 0.79 0.19 -2 1 0 0.68 0.21 -2 1 0 0.62 0.21 -3 -1 0 13.21 0.64 -3 -1 0 13.54 0.74 -3 -1 0 13.88 0.79 3 1 0 13.92 0.73 -3 1 0 12.77 0.73 -3 1 0 14.33 0.75 -3 1 0 12.72 0.65 -4 -1 0 117.08 3.99 -4 -1 0 110.15 3.84 -4 -1 0 116.53 4.04 -4 1 0 118.49 4.00 4 1 0 111.07 3.94 -4 1 0 109.70 3.97 -4 1 0 106.72 3.84 -5 -1 0 4.44 0.68 -5 -1 0 4.14 0.61 -5 -1 0 3.94 0.50 -5 1 0 3.75 0.60 5 1 0 2.56 0.50 -5 1 0 3.61 0.61 -5 1 0 3.48 0.50 -6 -1 0 0.01 0.40 -6 -1 0 0.27 0.37 -6 -1 0 0.88 0.53 -6 1 0 1.29 0.53 -6 1 0 0.45 0.43 6 1 0 0.64 0.40 -6 1 0 0.30 0.36 -7 -1 0 22.76 1.27 -7 -1 0 23.35 1.53 -7 -1 0 23.60 1.47 -7 1 0 21.73 1.41 -7 1 0 25.26 1.31 -7 1 0 22.54 1.48 7 1 0 24.87 1.40 -8 -1 0 26.96 1.77 -8 -1 0 29.44 1.51 -8 1 0 26.00 1.77 -8 1 0 25.31 1.47 -9 -1 0 14.34 1.12 -9 -1 0 14.54 1.48 -9 1 0 15.34 1.51 -9 1 0 12.48 1.13 -10 -1 0 3.27 0.96 -10 1 0 4.00 0.82 -10 1 0 2.99 0.95 -11 -1 0 12.75 1.63 -11 1 0 17.96 1.82 -12 -1 0 0.21 0.90 -12 1 0 -0.68 0.82 -13 -1 0 5.20 1.38 -13 1 0 5.04 1.34 0 2 0 501.69 16.01 -1 -2 0 342.64 11.14 -1 -2 0 345.44 11.09 1 -2 0 364.50 11.14 1 -2 0 362.34 11.06 1 2 0 327.19 11.09 -1 2 0 339.38 11.13 1 2 0 347.42 11.06 -2 -2 0 39.22 1.38 -2 -2 0 38.56 1.50 -2 -2 0 39.76 1.47 -2 2 0 39.76 1.42 2 2 0 34.84 1.36 -2 2 0 38.75 1.45 2 2 0 38.72 1.46 -2 2 0 41.44 1.43 -3 -2 0 188.80 6.18 -3 -2 0 190.81 6.27 -3 -2 0 186.04 6.34 3 2 0 187.22 6.25 -3 2 0 187.39 6.21 -3 2 0 192.00 6.25 -3 2 0 188.19 6.26 -4 -2 0 36.03 1.67 -4 -2 0 38.34 1.65 -4 -2 0 37.18 1.47 -4 2 0 39.05 1.62 4 2 0 35.80 1.58 -4 2 0 35.81 1.49 -4 2 0 38.37 1.60 -5 -2 0 3.48 0.62 -5 -2 0 3.17 0.46 -5 -2 0 2.96 0.57 -5 2 0 3.79 0.58 -5 2 0 2.65 0.47 -5 2 0 3.49 0.59 5 2 0 3.46 0.54 -6 -2 0 6.00 0.77 -6 -2 0 6.14 0.85 -6 -2 0 7.92 0.69 6 2 0 6.06 0.72 -6 2 0 6.57 0.68 -6 2 0 6.25 0.79 -6 2 0 8.85 0.86 -7 -2 0 2.17 0.50 -7 -2 0 2.26 0.59 -7 -2 0 1.17 0.63 -7 2 0 1.79 0.64 -7 2 0 2.57 0.55 -7 2 0 1.76 0.54 7 2 0 1.79 0.52 -8 -2 0 62.65 2.64 -8 -2 0 66.48 3.09 -8 2 0 66.64 2.97 -8 2 0 69.78 2.74 -9 -2 0 4.77 1.01 -9 -2 0 4.47 0.75 -9 2 0 4.75 0.97 -9 2 0 5.25 0.84 -10 -2 0 0.10 0.73 -10 2 0 -0.01 0.58 -10 2 0 -0.43 0.68 -11 -2 0 25.48 2.05 -11 2 0 22.74 2.04 -12 -2 0 5.24 1.29 -12 2 0 2.46 1.08 -13 -2 0 1.36 1.13 -13 2 0 0.72 1.03 0 -3 0 0.05 0.09 0 -3 0 -0.19 0.09 0 3 0 -0.15 0.11 -1 -3 0 236.56 7.76 -1 -3 0 231.52 7.74 -1 -3 0 233.73 7.72 -1 -3 0 248.99 7.72 -1 3 0 245.31 7.63 -1 3 0 240.19 7.75 1 3 0 243.60 7.71 1 3 0 237.11 7.75 1 3 0 243.04 7.72 -1 3 0 233.49 7.69 -2 -3 0 1.62 0.23 -2 -3 0 1.04 0.26 -2 -3 0 0.87 0.30 -2 -3 0 1.47 0.31 -2 3 0 1.36 0.25 2 3 0 1.12 0.25 -2 3 0 0.99 0.24 -2 3 0 1.33 0.22 2 3 0 1.28 0.20 -3 -3 0 3.08 0.31 -3 -3 0 3.05 0.40 -3 -3 0 2.31 0.40 3 3 0 2.78 0.37 -3 3 0 3.07 0.39 -3 3 0 2.87 0.35 -3 3 0 3.67 0.39 -4 -3 0 9.68 0.85 -4 -3 0 13.43 0.87 -4 -3 0 8.56 0.62 -4 3 0 9.87 0.69 -4 3 0 9.95 0.76 -4 3 0 10.70 0.78 4 3 0 9.62 0.77 -5 -3 0 34.45 1.79 -5 -3 0 37.52 1.75 -5 -3 0 37.21 1.53 5 3 0 38.31 1.70 -5 3 0 37.02 1.60 -5 3 0 36.12 1.70 -5 3 0 35.96 1.68 -6 -3 0 6.01 0.60 -6 -3 0 6.17 0.84 -6 -3 0 5.49 0.74 -6 3 0 7.30 0.80 -6 3 0 6.25 0.69 6 3 0 5.43 0.69 -6 3 0 6.05 0.75 -7 -3 0 1.14 0.64 -7 -3 0 0.86 0.52 -7 -3 0 0.39 0.37 -7 3 0 -0.34 0.48 -7 3 0 0.46 0.43 -7 3 0 0.18 0.43 -8 -3 0 13.71 1.03 -8 -3 0 12.85 1.37 -8 3 0 13.38 1.30 -8 3 0 11.81 1.05 -9 -3 0 6.26 0.82 -9 -3 0 4.20 1.04 -9 3 0 5.76 1.01 -9 3 0 5.77 0.86 -10 -3 0 5.70 1.12 -10 3 0 7.34 1.02 -10 3 0 6.68 1.18 -11 -3 0 3.58 1.09 -11 3 0 1.27 0.89 -12 -3 0 25.36 2.34 -12 3 0 21.86 2.09 -13 -3 0 0.93 1.09 -13 3 0 0.95 1.14 0 -4 0 49.17 1.73 0 4 0 50.57 1.72 0 4 0 53.78 1.84 0 4 0 52.29 1.81 -1 -4 0 128.14 4.28 -1 -4 0 129.73 4.21 -1 -4 0 126.68 4.24 -1 4 0 126.11 4.24 1 4 0 117.94 4.26 -1 4 0 134.89 4.23 2 -4 0 23.45 0.87 2 -4 0 20.74 0.96 -2 -4 0 21.40 1.06 -2 -4 0 22.11 1.06 -2 -4 0 22.74 0.91 -2 -4 0 22.29 1.02 -2 4 0 22.61 0.87 -2 4 0 21.54 0.96 -2 4 0 23.28 0.98 2 4 0 21.34 1.00 -3 -4 0 20.35 1.09 -3 -4 0 19.91 1.10 -3 -4 0 20.00 0.90 3 -4 0 21.21 1.00 -3 -4 0 21.33 1.04 -3 4 0 20.56 0.95 3 4 0 20.22 1.04 -3 4 0 22.47 0.94 -3 4 0 21.99 1.02 -4 -4 0 22.03 1.22 4 -4 0 20.44 1.12 -4 -4 0 21.92 1.29 -4 -4 0 22.61 1.03 4 4 0 22.11 1.19 -4 4 0 23.64 1.13 -4 4 0 24.13 1.16 -4 4 0 24.77 1.22 -5 -4 0 6.32 0.57 -5 -4 0 3.56 0.69 -5 -4 0 4.41 0.67 5 -4 0 5.77 0.64 -5 4 0 6.61 0.69 -5 4 0 5.76 0.69 5 4 0 5.63 0.66 -5 4 0 6.14 0.64 -6 -4 0 -0.04 0.32 -6 -4 0 0.05 0.49 6 -4 0 0.39 0.36 -6 -4 0 -0.25 0.39 -6 4 0 -0.38 0.34 -6 4 0 -0.28 0.36 -6 4 0 -0.18 0.42 6 4 0 0.25 0.37 -7 -4 0 23.13 1.47 -7 -4 0 23.26 1.23 -7 -4 0 22.59 1.60 7 -4 0 22.19 1.35 -7 4 0 24.16 1.48 -7 4 0 22.53 1.31 -7 4 0 23.20 1.43 -8 -4 0 10.82 0.92 -8 -4 0 9.46 1.24 -8 4 0 9.57 1.09 -8 4 0 9.09 0.97 -9 -4 0 31.35 1.61 -9 -4 0 26.84 1.98 -9 4 0 26.27 1.84 -9 4 0 27.27 1.67 -10 -4 0 8.38 1.32 -10 4 0 11.23 1.18 -10 4 0 11.68 1.38 -11 -4 0 0.80 0.95 -11 4 0 -0.33 0.78 -11 4 0 -0.84 0.63 -12 -4 0 4.12 1.27 -12 4 0 5.66 1.27 -13 -4 0 -0.21 1.01 -13 4 0 1.60 1.10 -1 -5 0 99.32 3.32 -1 -5 0 96.25 3.31 -1 -5 0 95.56 3.36 -1 -5 0 93.45 3.28 -1 5 0 100.15 3.33 -1 5 0 98.69 3.31 2 -5 0 141.46 4.60 2 -5 0 136.79 4.43 -2 -5 0 130.90 4.66 -2 -5 0 134.51 4.55 -2 -5 0 136.01 4.70 -2 -5 0 138.23 4.63 -2 5 0 133.44 4.59 -2 5 0 136.60 4.44 2 5 0 136.24 4.62 2 5 0 133.43 4.69 -2 5 0 146.23 4.64 -3 -5 0 162.56 5.76 -3 -5 0 165.13 5.68 -3 -5 0 167.17 5.76 -3 -5 0 164.01 5.56 3 -5 0 166.95 5.63 -3 5 0 166.70 5.53 3 5 0 171.21 5.68 -3 5 0 171.26 5.65 -3 5 0 174.62 5.65 -4 -5 0 53.76 2.23 4 -5 0 51.87 2.13 -4 -5 0 52.19 2.28 -4 -5 0 52.63 2.01 -4 5 0 50.52 2.13 4 5 0 55.41 2.21 -4 5 0 56.52 2.13 -4 5 0 57.24 2.08 5 -5 0 0.74 0.37 -5 -5 0 0.85 0.34 -5 -5 0 -0.21 0.46 -5 -5 0 0.68 0.44 -5 5 0 0.60 0.38 -5 5 0 0.48 0.39 5 5 0 0.50 0.39 -5 5 0 0.86 0.43 6 -5 0 1.63 0.43 -6 -5 0 1.27 0.58 -6 -5 0 0.87 0.39 -6 -5 0 0.92 0.48 -6 5 0 1.35 0.50 6 5 0 1.63 0.47 -6 5 0 1.53 0.46 -6 5 0 1.07 0.46 -7 -5 0 3.38 0.80 -7 -5 0 3.87 0.59 -7 -5 0 3.36 0.72 7 -5 0 4.47 0.69 -7 5 0 5.45 0.73 -7 5 0 4.67 0.74 -7 5 0 3.30 0.69 -8 -5 0 37.10 2.21 -8 -5 0 36.46 1.72 -8 5 0 35.37 1.82 -8 5 0 35.47 1.99 -9 -5 0 13.80 1.55 -9 5 0 18.50 1.33 -9 5 0 16.41 1.49 -10 -5 0 1.69 0.91 -10 5 0 4.64 1.02 -10 5 0 3.49 0.86 -11 -5 0 5.00 1.24 -11 5 0 5.02 1.00 -11 5 0 4.76 1.10 -12 -5 0 5.86 1.39 -12 5 0 11.40 1.58 -13 -5 0 6.28 1.53 -13 5 0 7.85 1.55 0 -6 0 146.35 4.71 0 6 0 139.21 4.83 0 6 0 146.49 4.83 -1 -6 0 91.70 3.16 -1 -6 0 87.69 3.23 -1 -6 0 93.55 3.17 1 6 0 89.17 3.24 -1 6 0 92.16 3.18 -1 6 0 95.55 3.21 -2 -6 0 24.36 1.20 -2 -6 0 23.14 1.15 -2 -6 0 23.76 1.02 -2 -6 0 25.33 1.15 2 -6 0 24.63 1.10 -2 6 0 25.27 1.12 -2 6 0 25.69 1.11 2 6 0 24.17 1.19 -3 -6 0 155.38 5.26 3 -6 0 150.61 5.12 -3 -6 0 153.52 5.06 -3 -6 0 148.92 5.27 -3 -6 0 144.31 5.17 -3 6 0 144.79 5.11 -3 6 0 156.89 5.16 3 6 0 149.38 5.16 -3 6 0 151.04 4.96 -4 -6 0 89.41 3.09 -4 -6 0 85.26 3.36 4 -6 0 84.39 3.19 -4 -6 0 82.61 3.27 4 6 0 85.85 3.24 -4 6 0 88.44 3.22 -4 6 0 91.77 3.21 -4 6 0 86.75 3.07 -5 -6 0 11.48 1.07 -5 -6 0 8.84 0.89 5 -6 0 9.24 0.84 -5 -6 0 9.56 0.73 -5 6 0 10.17 0.88 -5 6 0 11.88 0.88 -5 6 0 10.48 0.81 5 6 0 8.99 0.87 -6 -6 0 1.09 0.52 -6 -6 0 0.69 0.54 6 -6 0 1.04 0.41 -6 -6 0 0.02 0.33 6 6 0 0.20 0.37 -6 6 0 0.57 0.39 -6 6 0 1.17 0.46 -6 6 0 0.09 0.39 -7 -6 0 112.62 4.04 -7 -6 0 112.18 4.53 -7 6 0 110.70 4.21 -7 6 0 112.57 4.18 -8 -6 0 -0.19 0.68 -8 -6 0 -0.76 0.44 -8 6 0 -0.20 0.56 -8 6 0 -0.07 0.52 -9 -6 0 22.49 1.86 -9 6 0 25.87 1.78 -9 6 0 29.60 1.66 -10 -6 0 3.82 1.12 -10 6 0 4.70 0.92 -10 6 0 2.52 0.90 -11 -6 0 3.65 1.19 -11 6 0 6.48 1.08 -11 6 0 3.55 1.04 -12 -6 0 2.08 1.18 -12 6 0 0.57 0.93 -13 -6 0 0.89 1.13 0 7 0 1.55 0.30 -1 -7 0 21.28 1.07 -1 -7 0 22.41 1.01 1 7 0 21.42 1.00 -1 7 0 22.27 1.04 1 7 0 22.19 1.11 -1 7 0 23.20 1.05 -2 -7 0 29.12 1.30 -2 -7 0 25.90 1.17 -2 -7 0 26.64 1.34 2 -7 0 29.07 1.26 -2 -7 0 27.95 1.32 -2 7 0 29.27 1.27 -2 7 0 28.23 1.27 2 7 0 28.36 1.36 -3 -7 0 34.44 1.66 -3 -7 0 33.61 1.59 -3 -7 0 34.33 1.45 -3 -7 0 37.14 1.73 3 -7 0 33.94 1.53 -3 7 0 38.42 1.58 -3 7 0 33.78 1.53 -3 7 0 36.10 1.33 -4 -7 0 16.00 1.09 -4 -7 0 15.08 0.90 4 -7 0 15.12 0.99 -4 -7 0 16.15 1.19 4 7 0 16.29 1.08 -4 7 0 16.84 1.04 -4 7 0 16.77 0.89 -4 7 0 17.49 1.01 5 -7 0 171.47 5.92 -5 -7 0 168.16 6.15 -5 -7 0 172.50 5.80 -5 -7 0 169.32 6.04 -5 7 0 175.70 5.94 5 7 0 162.01 5.96 -5 7 0 172.23 5.81 -5 7 0 172.56 5.95 -6 -7 0 0.55 0.37 -6 -7 0 0.39 0.45 -6 -7 0 1.31 0.64 6 -7 0 0.76 0.39 -6 7 0 0.30 0.39 -6 7 0 1.67 0.49 -6 7 0 0.76 0.45 6 7 0 0.62 0.42 -7 -7 0 51.83 2.67 -7 -7 0 54.54 2.22 -7 7 0 55.49 2.38 -7 7 0 52.75 2.36 -8 -7 0 3.31 0.91 -8 -7 0 3.54 0.64 -8 7 0 2.60 0.73 -8 7 0 2.76 0.70 -9 -7 0 0.52 0.76 -9 7 0 3.19 0.80 -9 7 0 2.66 0.78 -10 -7 0 3.60 1.12 -10 7 0 5.51 1.05 -10 7 0 7.73 1.11 -11 -7 0 3.38 1.13 -11 7 0 5.87 1.05 -11 7 0 3.09 1.02 -12 -7 0 4.20 1.27 -13 -7 0 9.43 1.75 0 -8 0 23.11 1.00 0 8 0 26.99 1.22 0 8 0 25.88 1.14 -1 -8 0 169.66 5.71 -1 -8 0 167.56 5.81 -1 8 0 176.04 5.77 1 8 0 168.91 5.74 -1 8 0 173.23 5.78 1 8 0 168.54 5.83 -2 -8 0 92.32 3.36 -2 -8 0 88.13 3.40 2 -8 0 93.10 3.30 -2 -8 0 88.68 3.23 -2 -8 0 91.55 3.33 -2 8 0 93.89 3.30 -2 8 0 95.77 3.33 2 8 0 89.67 3.41 3 -8 0 78.76 2.83 -3 -8 0 71.80 2.85 -3 -8 0 75.29 2.94 -3 -8 0 73.24 2.71 -3 -8 0 71.53 2.95 -3 8 0 78.61 2.84 -3 8 0 75.42 2.51 -3 8 0 75.83 2.81 -3 8 0 70.76 2.49 4 -8 0 295.37 9.63 -4 -8 0 283.96 9.54 -4 -8 0 286.80 9.71 -4 -8 0 287.91 9.83 -4 8 0 284.52 9.61 -4 8 0 291.30 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0.98 -5 5 25 1.33 1.11 5 5 -25 -1.23 0.93 4 -5 -25 3.41 1.28 -4 -5 25 3.28 1.18 4 5 -25 1.14 1.13 -4 5 25 5.24 1.34 3 -5 -25 0.56 1.02 -3 -5 25 1.55 1.09 3 5 -25 1.34 1.04 -2 -5 25 1.86 1.05 2 -5 -25 0.63 1.04 2 5 -25 2.17 1.19 1 -5 -25 0.42 1.02 1 -5 -25 1.63 1.04 1 5 -25 2.25 1.17 0 -5 -25 -0.25 0.93 0 -5 -25 -0.84 0.86 0 5 -25 1.55 1.06 -1 -5 -25 1.88 1.14 -1 -5 -25 2.39 1.14 -1 5 -25 0.83 1.03 -1 5 -25 -0.06 0.90 -2 -5 -25 0.86 1.11 -2 -5 -25 0.30 1.07 -2 5 -25 -0.68 0.83 -2 5 -25 0.64 1.03 -3 -5 -25 0.38 1.08 -3 -5 -25 1.00 1.05 -3 5 -25 0.49 1.01 -3 5 -25 1.06 1.03 -5 -6 25 -1.03 0.94 5 -6 -25 0.11 1.05 5 6 -25 -0.99 1.02 -5 6 25 -0.51 1.00 -4 -6 25 -0.32 1.00 4 -6 -25 1.34 1.09 4 6 -25 0.60 1.01 -4 6 25 0.01 1.00 -3 -6 25 1.24 1.08 3 -6 -25 -0.14 0.94 3 6 -25 0.44 1.04 2 -6 -25 0.78 1.04 -2 -6 25 -0.58 0.94 2 6 -25 -0.32 0.95 1 -6 -25 1.40 1.00 1 -6 -25 1.36 1.12 1 6 -25 2.09 1.16 0 -6 -25 3.96 1.23 0 -6 -25 1.46 1.11 0 6 -25 2.66 1.20 -1 -6 -25 -0.05 0.99 -1 -6 -25 3.10 1.18 -1 6 -25 1.64 1.04 -2 -6 -25 -0.24 1.07 -2 -6 -25 -1.31 0.95 -2 6 -25 -0.19 0.90 -2 6 -25 -0.60 0.90 -3 -6 -25 3.81 1.29 -3 -6 -25 5.42 1.41 -3 6 -25 6.42 1.37 -3 6 -25 2.82 1.22 5 -7 -25 -0.44 1.04 -5 -7 25 1.95 1.12 5 7 -25 0.32 1.11 -5 7 25 1.24 1.09 4 -7 -25 5.79 1.41 -4 -7 25 3.28 1.29 4 7 -25 4.64 1.32 -4 7 25 4.17 1.32 -3 -7 25 -0.07 1.04 3 -7 -25 0.63 1.04 3 7 -25 1.06 1.07 2 -7 -25 2.52 1.15 -2 -7 25 0.69 1.05 2 -7 -25 0.05 0.90 2 7 -25 4.00 1.28 1 -7 -25 4.30 1.22 1 -7 -25 2.12 1.15 -1 -7 25 4.91 1.31 1 7 -25 1.58 1.14 0 -7 -25 11.18 1.70 0 -7 -25 11.38 1.65 0 7 -25 10.81 1.67 -1 -7 -25 1.31 1.04 -1 -7 -25 0.88 1.05 -1 7 -25 0.95 1.01 -2 -7 -25 1.20 1.07 -2 -7 -25 0.18 1.06 -2 7 -25 -0.06 0.94 -2 7 -25 0.86 0.94 -3 -7 -25 4.60 1.40 -3 7 -25 3.56 1.16 -3 7 -25 3.98 1.22 -4 -8 25 0.46 1.03 4 -8 -25 2.30 1.19 4 8 -25 1.91 1.10 -4 8 25 -0.03 0.99 -3 -8 25 -0.68 0.94 3 -8 -25 -0.60 0.97 3 8 -25 -1.46 0.85 2 -8 -25 0.55 1.01 2 -8 -25 0.35 0.85 -2 -8 25 -0.09 0.99 2 8 -25 1.24 1.12 -1 -8 25 1.13 1.05 1 -8 -25 1.34 0.98 1 -8 -25 0.58 1.00 1 8 -25 2.28 1.16 0 -8 -25 1.42 1.06 0 -8 -25 1.04 1.06 0 8 -25 0.78 1.08 -1 -8 -25 0.13 1.01 -1 -8 -25 2.59 1.19 -1 8 -25 1.79 1.07 -2 -8 -25 0.51 1.06 -2 -8 -25 -0.66 0.98 -2 8 -25 1.30 1.05 -2 8 -25 1.03 0.91 -4 -9 25 1.23 1.14 -3 -9 25 6.11 1.40 3 -9 -25 9.80 1.66 3 9 -25 8.70 1.59 -2 -9 25 0.23 1.04 2 -9 -25 -0.78 0.86 2 -9 -25 -0.39 1.01 2 9 -25 -0.28 1.00 1 -9 -25 -0.23 0.94 -1 -9 25 -0.85 0.95 1 -9 -25 -0.19 0.91 1 9 -25 -1.14 0.92 0 -9 -25 3.14 1.19 0 -9 -25 1.71 1.10 0 9 -25 0.91 1.12 -1 -9 -25 7.74 1.53 -1 -9 -25 7.59 1.57 -1 9 -25 5.30 1.33 -2 -9 -25 0.25 1.07 -2 9 -25 0.77 0.97 -2 9 -25 0.42 1.07 -3 -10 25 0.33 1.07 2 -10 -25 -0.90 0.94 -2 -10 25 0.09 1.06 2 -10 -25 -0.08 0.94 2 10 -25 -0.07 1.02 -1 -10 25 1.89 1.14 1 -10 -25 2.58 1.24 1 -10 -25 2.19 1.09 1 10 -25 -0.62 0.99 0 -10 -25 0.12 0.99 0 -10 -25 1.03 1.04 0 -10 25 0.99 1.04 0 10 -25 0.08 1.01 -1 -10 -25 1.41 1.07 -1 10 -25 -0.39 1.02 -4 0 26 0.80 1.09 4 0 -26 1.68 1.12 -3 0 26 1.96 1.12 3 0 -26 2.55 1.19 2 0 -26 1.31 1.06 1 0 -26 1.29 1.09 0 0 -26 1.20 1.11 0 0 -26 -0.40 0.88 -1 0 -26 1.03 0.98 -1 0 -26 -0.68 0.93 -2 0 -26 31.47 2.51 -2 0 -26 24.68 2.33 -3 0 -26 0.81 1.11 -3 0 -26 1.97 1.19 -4 -1 26 8.30 1.57 4 -1 -26 6.01 1.48 -4 1 26 10.37 1.69 4 1 -26 11.46 1.76 -3 -1 26 2.54 1.14 3 -1 -26 0.67 1.07 -3 1 26 0.89 1.04 3 1 -26 2.40 1.16 2 -1 -26 3.00 1.25 2 1 -26 2.16 1.16 1 -1 -26 2.99 1.21 1 1 -26 3.28 1.26 0 -1 -26 9.46 1.44 0 -1 -26 5.58 1.47 0 1 -26 8.54 1.56 -1 -1 -26 1.24 1.07 -1 -1 -26 0.02 0.88 -1 1 -26 -0.58 0.96 -1 1 -26 1.02 0.98 -2 -1 -26 -0.75 0.94 -2 -1 -26 -0.24 0.99 -2 1 -26 0.44 1.07 -2 1 -26 -0.76 0.94 -3 -1 -26 -0.95 0.99 -3 1 -26 -1.01 0.95 -4 -2 26 -0.08 1.00 4 -2 -26 2.85 1.20 -4 2 26 2.89 1.22 4 2 -26 1.23 1.13 3 -2 -26 0.60 1.09 -3 -2 26 -0.28 0.90 3 2 -26 1.90 1.11 2 -2 -26 2.35 1.20 2 2 -26 2.98 1.21 1 -2 -26 1.88 1.16 1 2 -26 1.74 1.12 0 -2 -26 -0.90 0.89 0 -2 -26 1.65 1.13 0 2 -26 2.68 1.19 -1 -2 -26 7.01 1.54 -1 -2 -26 7.34 1.41 -1 2 -26 4.49 1.30 -1 2 -26 7.40 1.39 -2 -2 -26 0.22 1.04 -2 -2 -26 1.62 1.09 -2 2 -26 0.85 1.05 -2 2 -26 -0.44 0.99 4 -3 -26 0.06 1.01 -4 -3 26 0.07 1.00 -4 3 26 1.99 1.13 4 3 -26 0.95 1.09 3 -3 -26 12.15 1.79 -3 -3 26 11.74 1.76 3 3 -26 10.33 1.66 2 -3 -26 0.54 1.00 2 3 -26 0.41 1.03 1 -3 -26 1.51 1.13 1 3 -26 1.55 1.09 0 -3 -26 0.56 0.99 0 -3 -26 1.82 1.14 0 3 -26 1.47 1.10 -1 -3 -26 13.99 1.85 -1 -3 -26 8.13 1.54 -1 3 -26 9.87 1.50 -1 3 -26 9.36 1.65 -2 -3 -26 2.26 1.23 -2 -3 -26 1.68 1.13 -2 3 -26 1.60 1.09 -2 3 -26 1.45 1.08 4 -4 -26 0.50 1.08 -4 -4 26 0.11 1.08 -4 4 26 1.18 1.17 4 4 -26 0.87 1.10 3 -4 -26 -0.24 1.02 -3 -4 26 0.06 0.99 3 4 -26 0.48 1.06 2 -4 -26 4.57 1.36 -2 -4 26 4.35 1.27 2 4 -26 4.03 1.30 1 -4 -26 0.53 1.07 1 -4 -26 1.20 1.06 1 4 -26 -0.09 1.04 0 -4 -26 2.74 1.22 0 -4 -26 3.03 1.15 0 4 -26 2.20 1.20 -1 -4 -26 3.60 1.30 -1 -4 -26 1.59 1.16 -1 4 -26 1.89 1.12 -1 4 -26 1.28 0.95 -2 -4 -26 -1.00 0.97 -2 -4 -26 0.86 1.12 -2 4 -26 2.09 1.12 -2 4 -26 0.36 1.09 4 -5 -26 0.55 1.09 -4 -5 26 0.14 1.06 4 5 -26 -0.34 1.04 -4 5 26 2.23 1.17 3 -5 -26 1.46 1.14 -3 -5 26 0.22 1.01 3 5 -26 1.91 1.12 2 -5 -26 9.15 1.61 -2 -5 26 8.08 1.55 2 5 -26 12.72 1.83 1 -5 -26 0.88 1.08 1 -5 -26 2.65 1.07 1 5 -26 1.76 1.12 0 -5 -26 4.01 1.17 0 -5 -26 1.46 1.15 0 5 -26 5.21 1.42 -1 -5 -26 0.99 1.09 -1 -5 -26 0.29 1.07 -1 5 -26 0.17 1.07 -2 -5 -26 0.78 1.19 -2 5 -26 3.58 1.17 -2 5 -26 3.32 1.23 -3 -6 26 0.95 1.08 3 -6 -26 1.66 1.17 3 6 -26 -0.36 1.03 2 -6 -26 0.94 1.13 -2 -6 26 2.73 1.25 2 6 -26 1.93 1.10 1 -6 -26 1.89 1.05 1 -6 -26 6.78 1.47 1 6 -26 4.44 1.37 0 -6 -26 4.41 1.35 0 -6 -26 5.63 1.34 0 6 -26 4.54 1.37 -1 -6 -26 -0.33 0.95 -1 -6 -26 0.38 1.03 -1 6 -26 0.87 1.01 -3 -7 26 0.86 1.09 -2 -7 26 -0.59 1.01 2 -7 -26 2.02 1.16 2 7 -26 -0.03 1.05 -1 -7 26 1.86 1.14 1 -7 -26 1.64 1.17 1 -7 -26 -0.49 0.86 1 7 -26 0.74 1.09 0 -7 -26 2.41 1.16 0 -7 -26 3.28 1.28 0 7 -26 2.71 1.18 -1 -7 -26 3.13 1.22 -1 -8 26 0.63 1.02 1 -8 -26 -0.01 0.99 1 0 -27 -0.52 0.96 0 0 -27 2.74 1.25 1 1 -27 -0.60 1.01 0 1 -27 7.99 1.58 1 2 -27 -0.06 1.06 0 -2 -27 0.62 0.97 0 2 -27 1.26 1.16 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 68121 data_p-1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_sum 'C18 H19 N O4' _chemical_formula_moiety ? _chemical_formula_weight 313.34 _chemical_melting_point ? _symmetry_cell_setting TRICLINIC _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.9492(7) _cell_length_b 8.9757(8) _cell_length_c 11.3745(10) _cell_angle_alpha 106.9740(10) _cell_angle_beta 91.9630(10) _cell_angle_gamma 103.4560(10) _cell_volume 750.33(11) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8241 _cell_measurement_theta_min 2.453 _cell_measurement_theta_max 28.416 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 1.387 _exptl_crystal_F_000 332 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_absorpt_coefficient_mu 0.098 _exptl_absorpt_correction_type multiscan _exptl_absorpt_correction_T_min 0.9168 _exptl_absorpt_correction_T_max 0.9804 _exptl_absorpt_process_details 'SADABS-2008/2' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'INCOATEC Mo Microsource' _diffrn_radiation_monochromator 'INCOATEC mirror optics' _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Bruker Smart Apex II with D8-Goniometer' _diffrn_measurement_method 'omega scans' _diffrn_reflns_number 15766 _diffrn_reflns_av_R_equivalents 0.0327 _diffrn_reflns_av_sigmaI/netI 0.0207 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 26.73 _diffrn_reflns_theta_full 26.73 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _reflns_number_total 3174 _reflns_number_gt 2933 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2008.3' _computing_cell_refinement 'SAINT V7.61A' _computing_data_reduction 'SAINT V7.61A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'XSHELL in SHELXTL-97' _computing_publication_material 'XSHELL in SHELXTL-97' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.3210P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3174 _refine_ls_number_parameters 210 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0427 _refine_ls_R_factor_gt 0.0401 _refine_ls_wR_factor_ref 0.1096 _refine_ls_wR_factor_gt 0.1072 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.323 _refine_diff_density_min -0.195 _refine_diff_density_rms 0.043 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.32157(12) 0.42645(11) 0.40201(8) 0.0282(2) Uani 1 1 d . . . O2 O 0.54201(16) -0.12924(13) 0.32826(13) 0.0482(3) Uani 1 1 d . . . O3 O 0.83317(12) -0.05210(11) -0.11576(8) 0.0261(2) Uani 1 1 d . . . O4 O 0.86507(13) 0.18478(12) -0.20901(8) 0.0289(2) Uani 1 1 d . . . N1 N 0.56519(14) 0.38637(12) 0.30836(9) 0.0211(2) Uani 1 1 d . . . C1 C 0.42648(16) 0.34569(15) 0.36815(11) 0.0222(3) Uani 1 1 d . . . C2 C 0.42476(17) 0.18460(15) 0.38545(12) 0.0254(3) Uani 1 1 d . . . H2A H 0.3059 0.1121 0.3655 0.030 Uiso 1 1 calc R . . H2B H 0.4681 0.1979 0.4715 0.030 Uiso 1 1 calc R . . C3 C 0.54725(16) 0.11870(14) 0.29432(11) 0.0208(3) Uani 1 1 d . . . H3 H 0.4756 0.0585 0.2130 0.025 Uiso 1 1 calc R . . C4 C 0.63097(18) 0.00187(15) 0.33184(12) 0.0264(3) Uani 1 1 d . . . C5 C 0.8186(2) 0.04935(18) 0.36961(14) 0.0345(3) Uani 1 1 d . . . H5 H 0.8735 -0.0280 0.3841 0.041 Uiso 1 1 calc R . . C6 C 0.91452(18) 0.19783(18) 0.38426(12) 0.0296(3) Uani 1 1 d . . . H6 H 1.0366 0.2205 0.4046 0.036 Uiso 1 1 calc R . . C7 C 0.83951(16) 0.33035(15) 0.37026(11) 0.0238(3) Uani 1 1 d . . . H7A H 0.9278 0.4055 0.3415 0.029 Uiso 1 1 calc R . . H7B H 0.8130 0.3910 0.4522 0.029 Uiso 1 1 calc R . . C8 C 0.67149(15) 0.27029(14) 0.27828(11) 0.0188(2) Uani 1 1 d . . . C9 C 0.71487(15) 0.24928(14) 0.14600(11) 0.0194(2) Uani 1 1 d . . . C10 C 0.75270(15) 0.10611(14) 0.07692(11) 0.0208(3) Uani 1 1 d . . . H10 H 0.7476 0.0220 0.1126 0.025 Uiso 1 1 calc R . . C11 C 0.79724(16) 0.08507(15) -0.04215(11) 0.0218(3) Uani 1 1 d . . . C12 C 0.81063(16) 0.21196(16) -0.09377(11) 0.0231(3) Uani 1 1 d . . . C13 C 0.76882(16) 0.35124(15) -0.02666(12) 0.0237(3) Uani 1 1 d . . . H13 H 0.7741 0.4353 -0.0625 0.028 Uiso 1 1 calc R . . C14 C 0.71868(16) 0.37182(14) 0.09308(11) 0.0218(3) Uani 1 1 d . . . C15 C 0.65942(19) 0.52166(15) 0.15605(12) 0.0267(3) Uani 1 1 d . . . H15A H 0.5495 0.5175 0.1101 0.032 Uiso 1 1 calc R . . H15B H 0.7478 0.6172 0.1516 0.032 Uiso 1 1 calc R . . C16 C 0.63037(19) 0.54228(15) 0.29108(12) 0.0265(3) Uani 1 1 d . . . H16A H 0.7414 0.5993 0.3444 0.032 Uiso 1 1 calc R . . H16B H 0.5457 0.6080 0.3154 0.032 Uiso 1 1 calc R . . C17 C 0.8691(2) 0.30814(18) -0.26608(13) 0.0334(3) Uani 1 1 d . . . H17A H 0.7522 0.3247 -0.2740 0.050 Uiso 1 1 calc R . . H17B H 0.9084 0.2754 -0.3483 0.050 Uiso 1 1 calc R . . H17C H 0.9495 0.4087 -0.2150 0.050 Uiso 1 1 calc R . . C18 C 0.78883(17) -0.19135(15) -0.07490(12) 0.0264(3) Uani 1 1 d . . . H18A H 0.8596 -0.1712 0.0031 0.040 Uiso 1 1 calc R . . H18B H 0.8113 -0.2838 -0.1376 0.040 Uiso 1 1 calc R . . H18C H 0.6653 -0.2144 -0.0622 0.040 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0269(5) 0.0302(5) 0.0281(5) 0.0047(4) 0.0051(4) 0.0136(4) O2 0.0516(7) 0.0256(5) 0.0717(8) 0.0256(5) -0.0023(6) 0.0059(5) O3 0.0308(5) 0.0255(5) 0.0234(4) 0.0056(4) 0.0059(4) 0.0119(4) O4 0.0344(5) 0.0324(5) 0.0225(5) 0.0112(4) 0.0098(4) 0.0091(4) N1 0.0259(5) 0.0176(5) 0.0224(5) 0.0069(4) 0.0052(4) 0.0091(4) C1 0.0241(6) 0.0229(6) 0.0179(5) 0.0033(4) 0.0012(4) 0.0070(5) C2 0.0286(7) 0.0231(6) 0.0258(6) 0.0087(5) 0.0087(5) 0.0070(5) C3 0.0229(6) 0.0189(6) 0.0215(6) 0.0077(5) 0.0038(5) 0.0050(5) C4 0.0368(7) 0.0202(6) 0.0257(6) 0.0096(5) 0.0060(5) 0.0105(5) C5 0.0407(8) 0.0347(8) 0.0360(7) 0.0147(6) 0.0010(6) 0.0205(6) C6 0.0254(7) 0.0405(8) 0.0264(6) 0.0122(6) 0.0019(5) 0.0128(6) C7 0.0231(6) 0.0251(6) 0.0218(6) 0.0066(5) 0.0021(5) 0.0045(5) C8 0.0217(6) 0.0163(5) 0.0200(6) 0.0064(4) 0.0033(4) 0.0066(4) C9 0.0186(5) 0.0198(6) 0.0203(6) 0.0074(4) 0.0019(4) 0.0044(4) C10 0.0212(6) 0.0208(6) 0.0221(6) 0.0081(5) 0.0020(5) 0.0066(5) C11 0.0201(6) 0.0223(6) 0.0223(6) 0.0050(5) 0.0020(4) 0.0066(5) C12 0.0207(6) 0.0287(6) 0.0195(6) 0.0086(5) 0.0027(4) 0.0039(5) C13 0.0253(6) 0.0225(6) 0.0248(6) 0.0112(5) 0.0029(5) 0.0041(5) C14 0.0223(6) 0.0199(6) 0.0229(6) 0.0074(5) 0.0016(5) 0.0041(5) C15 0.0357(7) 0.0202(6) 0.0277(6) 0.0111(5) 0.0056(5) 0.0091(5) C16 0.0366(7) 0.0172(6) 0.0277(6) 0.0078(5) 0.0063(5) 0.0092(5) C17 0.0389(8) 0.0372(8) 0.0254(6) 0.0154(6) 0.0086(6) 0.0041(6) C18 0.0278(7) 0.0224(6) 0.0285(6) 0.0052(5) 0.0019(5) 0.0091(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.2286(15) . ? O2 C4 1.2122(17) . ? O3 C11 1.3699(15) . ? O3 C18 1.4310(16) . ? O4 C12 1.3662(15) . ? O4 C17 1.4329(16) . ? N1 C1 1.3493(16) . ? N1 C16 1.4476(15) . ? N1 C8 1.4622(15) . ? C1 C2 1.5123(17) . ? C2 C3 1.5335(17) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.5137(17) . ? C3 C8 1.5466(16) . ? C3 H3 1.0000 . ? C4 C5 1.464(2) . ? C5 C6 1.332(2) . ? C5 H5 0.9500 . ? C6 C7 1.4932(18) . ? C6 H6 0.9500 . ? C7 C8 1.5521(17) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.5227(16) . ? C9 C14 1.3947(17) . ? C9 C10 1.4020(17) . ? C10 C11 1.3820(17) . ? C10 H10 0.9500 . ? C11 C12 1.4113(18) . ? C12 C13 1.3818(18) . ? C13 C14 1.4045(17) . ? C13 H13 0.9500 . ? C14 C15 1.5164(17) . ? C15 C16 1.5247(18) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 O3 C18 116.60(10) . . ? C12 O4 C17 116.50(11) . . ? C1 N1 C16 125.38(10) . . ? C1 N1 C8 115.26(10) . . ? C16 N1 C8 118.52(10) . . ? O1 C1 N1 125.52(12) . . ? O1 C1 C2 126.78(12) . . ? N1 C1 C2 107.70(10) . . ? C1 C2 C3 103.80(10) . . ? C1 C2 H2A 111.0 . . ? C3 C2 H2A 111.0 . . ? C1 C2 H2B 111.0 . . ? C3 C2 H2B 111.0 . . ? H2A C2 H2B 109.0 . . ? C4 C3 C2 113.37(10) . . ? C4 C3 C8 116.72(10) . . ? C2 C3 C8 104.53(9) . . ? C4 C3 H3 107.2 . . ? C2 C3 H3 107.2 . . ? C8 C3 H3 107.2 . . ? O2 C4 C5 121.60(13) . . ? O2 C4 C3 119.41(13) . . ? C5 C4 C3 118.98(11) . . ? C6 C5 C4 121.92(12) . . ? C6 C5 H5 119.0 . . ? C4 C5 H5 119.0 . . ? C5 C6 C7 123.21(12) . . ? C5 C6 H6 118.4 . . ? C7 C6 H6 118.4 . . ? C6 C7 C8 113.56(10) . . ? C6 C7 H7A 108.9 . . ? C8 C7 H7A 108.9 . . ? C6 C7 H7B 108.9 . . ? C8 C7 H7B 108.9 . . ? H7A C7 H7B 107.7 . . ? N1 C8 C9 108.17(9) . . ? N1 C8 C3 101.52(9) . . ? C9 C8 C3 113.35(9) . . ? N1 C8 C7 110.22(10) . . ? C9 C8 C7 111.05(10) . . ? C3 C8 C7 112.05(10) . . ? C14 C9 C10 119.59(11) . . ? C14 C9 C8 120.58(11) . . ? C10 C9 C8 119.83(10) . . ? C11 C10 C9 121.23(11) . . ? C11 C10 H10 119.4 . . ? C9 C10 H10 119.4 . . ? O3 C11 C10 124.49(11) . . ? O3 C11 C12 116.06(11) . . ? C10 C11 C12 119.44(11) . . ? O4 C12 C13 125.18(11) . . ? O4 C12 C11 115.72(11) . . ? C13 C12 C11 119.10(11) . . ? C12 C13 C14 121.74(11) . . ? C12 C13 H13 119.1 . . ? C14 C13 H13 119.1 . . ? C9 C14 C13 118.76(11) . . ? C9 C14 C15 122.65(11) . . ? C13 C14 C15 118.46(11) . . ? C14 C15 C16 113.96(10) . . ? C14 C15 H15A 108.8 . . ? C16 C15 H15A 108.8 . . ? C14 C15 H15B 108.8 . . ? C16 C15 H15B 108.8 . . ? H15A C15 H15B 107.7 . . ? N1 C16 C15 110.01(10) . . ? N1 C16 H16A 109.7 . . ? C15 C16 H16A 109.7 . . ? N1 C16 H16B 109.7 . . ? C15 C16 H16B 109.7 . . ? H16A C16 H16B 108.2 . . ? O4 C17 H17A 109.5 . . ? O4 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? O4 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O3 C18 H18A 109.5 . . ? O3 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? O3 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C16 N1 C1 O1 10.4(2) . . . . ? C8 N1 C1 O1 179.72(11) . . . . ? C16 N1 C1 C2 -169.54(11) . . . . ? C8 N1 C1 C2 -0.20(14) . . . . ? O1 C1 C2 C3 163.69(12) . . . . ? N1 C1 C2 C3 -16.38(13) . . . . ? C1 C2 C3 C4 153.82(11) . . . . ? C1 C2 C3 C8 25.65(12) . . . . ? C2 C3 C4 O2 69.11(16) . . . . ? C8 C3 C4 O2 -169.32(13) . . . . ? C2 C3 C4 C5 -111.94(13) . . . . ? C8 C3 C4 C5 9.63(17) . . . . ? O2 C4 C5 C6 -173.98(15) . . . . ? C3 C4 C5 C6 7.1(2) . . . . ? C4 C5 C6 C7 3.3(2) . . . . ? C5 C6 C7 C8 -29.07(18) . . . . ? C1 N1 C8 C9 135.91(11) . . . . ? C16 N1 C8 C9 -53.98(13) . . . . ? C1 N1 C8 C3 16.40(13) . . . . ? C16 N1 C8 C3 -173.49(10) . . . . ? C1 N1 C8 C7 -102.50(12) . . . . ? C16 N1 C8 C7 67.61(13) . . . . ? C4 C3 C8 N1 -151.24(10) . . . . ? C2 C3 C8 N1 -25.14(12) . . . . ? C4 C3 C8 C9 92.99(13) . . . . ? C2 C3 C8 C9 -140.91(10) . . . . ? C4 C3 C8 C7 -33.66(14) . . . . ? C2 C3 C8 C7 92.44(12) . . . . ? C6 C7 C8 N1 154.66(10) . . . . ? C6 C7 C8 C9 -85.47(13) . . . . ? C6 C7 C8 C3 42.41(14) . . . . ? N1 C8 C9 C14 25.76(15) . . . . ? C3 C8 C9 C14 137.51(11) . . . . ? C7 C8 C9 C14 -95.32(13) . . . . ? N1 C8 C9 C10 -154.75(11) . . . . ? C3 C8 C9 C10 -42.99(15) . . . . ? C7 C8 C9 C10 84.18(13) . . . . ? C14 C9 C10 C11 1.30(18) . . . . ? C8 C9 C10 C11 -178.20(11) . . . . ? C18 O3 C11 C10 12.50(17) . . . . ? C18 O3 C11 C12 -168.55(11) . . . . ? C9 C10 C11 O3 -178.93(11) . . . . ? C9 C10 C11 C12 2.15(18) . . . . ? C17 O4 C12 C13 -3.62(18) . . . . ? C17 O4 C12 C11 176.25(11) . . . . ? O3 C11 C12 O4 -2.68(16) . . . . ? C10 C11 C12 O4 176.32(11) . . . . ? O3 C11 C12 C13 177.20(11) . . . . ? C10 C11 C12 C13 -3.79(18) . . . . ? O4 C12 C13 C14 -178.08(11) . . . . ? C11 C12 C13 C14 2.05(19) . . . . ? C10 C9 C14 C13 -3.04(18) . . . . ? C8 C9 C14 C13 176.45(11) . . . . ? C10 C9 C14 C15 172.78(11) . . . . ? C8 C9 C14 C15 -7.73(18) . . . . ? C12 C13 C14 C9 1.38(19) . . . . ? C12 C13 C14 C15 -174.62(12) . . . . ? C9 C14 C15 C16 11.56(18) . . . . ? C13 C14 C15 C16 -172.60(11) . . . . ? C1 N1 C16 C15 -131.39(13) . . . . ? C8 N1 C16 C15 59.59(15) . . . . ? C14 C15 C16 N1 -34.02(16) . . . . ? Fastmolwidget-version-0.5.1/tests/test-data/1000007.cif000066400000000000000000000040421516714232100223350ustar00rootroot00000000000000#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000007.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000007 loop_ _publ_author_name 'Thompson, R. M.' 'Downs, R. T.' _publ_section_title ; The crystal structure of diopside at pressure to 10 GPa Locality: DeKalb, New York Sample: P = 1 atm ; _journal_name_full 'American Mineralogist' _journal_page_first 177 _journal_page_last 186 _journal_paper_doi 10.2138/am.2008.2684 _journal_volume 93 _journal_year 2008 _chemical_formula_structural CaMg(Si2O6) _chemical_formula_sum 'Ca Mg O6 Si2' _chemical_name_mineral Diopside _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00000 _cell_angle_beta 105.86600 _cell_angle_gamma 90.00000 _cell_length_a 9.73970 _cell_length_b 8.91740 _cell_length_c 5.25030 _diffrn_ambient_pressure 100 _exptl_crystal_density_diffrn 3.279 _cod_original_sg_symbol_H-M C2/c _cod_original_formula_sum 'Ca Mg Si2 O6' _cod_database_code 1000007 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv Mg Mg 0.00000 0.90808 0.25000 Uiso 0.00393 Ca Ca 0.00000 0.30148 0.25000 Uiso 0.00823 Si Si 0.28619 0.09319 0.22936 Uiso 0.00431 O1 O 0.11554 0.08690 0.14186 Uiso 0.00697 O2 O 0.36094 0.25019 0.31776 Uiso 0.00785 O3 O 0.35073 0.01744 0.99543 Uiso 0.00709 Fastmolwidget-version-0.5.1/tests/test-data/1548072_many_atoms.cif000066400000000000000000015461231516714232100246230ustar00rootroot00000000000000#------------------------------------------------------------------------------ #$Date: 2017-11-17 10:14:18 +0200 (Fri, 17 Nov 2017) $ #$Revision: 203255 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548072.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1548072 loop_ _publ_author_name 'Martin R. Lichtenthaler' 'Florian Stahl' 'Daniel Kratzert' 'Lorenz Heidinger' 'Erik Schleicher' 'Julian Hamann' 'Daniel Himmel' 'Stefan Weber' 'Ingo Krossing' _publ_section_title ; Cationic cluster formation versus disproportionation of low-valent indium and gallium complexes of 2,2'-bipyridine ; _journal_name_full 'Nature Communications' _journal_page_first 8288 _journal_paper_doi 10.1038/ncomms9288 _journal_volume 6 _journal_year 2015 _chemical_formula_moiety '4(C16 Al F36 O4), C60 H48 In4 N12' _chemical_formula_sum 'C124 H48 Al4 F144 In4 N12 O16' _chemical_formula_weight 5264.94 _chemical_name_systematic '[In4(BIPY)6][Al(OC(CF3)3)4]4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 106.127(4) _cell_angle_beta 101.609(4) _cell_angle_gamma 118.938(3) _cell_formula_units_Z 8 _cell_length_a 34.744(5) _cell_length_b 34.792(5) _cell_length_c 37.210(5) _cell_measurement_reflns_used 9480 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 47.395 _cell_measurement_theta_min 4.549 _cell_volume 34671(9) _computing_cell_refinement 'SAINT V8.34A' _computing_data_collection 'APEX2 v2014.7-1' _computing_data_reduction 'SAINT V8.34A' _computing_molecular_graphics 'Diamond 3.2i' _computing_publication_material ShelXle-673 _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT-2014/6 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.971 _diffrn_measurement_device_type 'Bruker SMART APEX2 QUAZAR' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0961 _diffrn_reflns_av_unetI/netI 0.1155 _diffrn_reflns_Laue_measured_fraction_full 0.981 _diffrn_reflns_Laue_measured_fraction_max 0.971 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_number 566584 _diffrn_reflns_point_group_measured_fraction_full 0.981 _diffrn_reflns_point_group_measured_fraction_max 0.971 _diffrn_reflns_theta_full 24.504 _diffrn_reflns_theta_max 24.504 _diffrn_reflns_theta_min 0.944 _diffrn_source 'INCOATEC Mo Microsource' _exptl_absorpt_coefficient_mu 0.763 _exptl_absorpt_correction_T_max 0.7451 _exptl_absorpt_correction_T_min 0.5947 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2012/1 _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.017 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 20384 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _refine_diff_density_max 2.638 _refine_diff_density_min -1.812 _refine_diff_density_rms 0.163 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 11257 _refine_ls_number_reflns 111628 _refine_ls_number_restraints 927436 _refine_ls_restrained_S_all 0.941 _refine_ls_R_factor_all 0.1550 _refine_ls_R_factor_gt 0.0740 _refine_ls_shift/su_max 0.049 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1691 _refine_ls_wR_factor_ref 0.2157 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 65361 _reflns_number_total 111628 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ncomms9288-s5.cif _cod_data_source_block p-1_neu _cod_original_cell_volume 34671(8) _cod_database_code 1548072 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.862 _shelx_estimated_absorpt_t_max 0.928 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Al1 Al 0.07407(13) -0.07326(13) 0.43961(11) 0.0220(9) Uani 1 1 d D U . . . O1_1 O 0.1216(4) -0.0142(3) 0.4629(3) 0.064(3) Uani 1 1 d D U . . . C1_1 C 0.1566(4) 0.0300(4) 0.4939(3) 0.041(3) Uani 1 1 d D U . . . C2_1 C 0.1514(4) 0.0303(4) 0.5341(3) 0.048(3) Uani 1 1 d D U . . . F1_1 F 0.1053(3) 0.0071(3) 0.5299(3) 0.064(3) Uani 1 1 d D U . . . F2_1 F 0.1755(4) 0.0754(3) 0.5636(3) 0.086(3) Uani 1 1 d D U . . . F3_1 F 0.1676(3) 0.0071(3) 0.5481(3) 0.054(2) Uani 1 1 d D U . . . C3_1 C 0.2054(4) 0.0394(5) 0.4959(4) 0.063(3) Uani 1 1 d D U . . . F4_1 F 0.2149(4) 0.0497(4) 0.4652(3) 0.080(3) Uani 1 1 d D U . . . F5_1 F 0.2050(5) -0.0002(4) 0.4918(4) 0.098(4) Uani 1 1 d D U . . . F6_1 F 0.2406(3) 0.0759(4) 0.5313(3) 0.082(3) Uani 1 1 d D U . . . C4_1 C 0.1509(4) 0.0682(4) 0.4850(4) 0.062(4) Uani 1 1 d D U . . . F7_1 F 0.1441(4) 0.0613(4) 0.4467(3) 0.086(3) Uani 1 1 d D U . . . F8_1 F 0.1911(4) 0.1124(3) 0.5079(3) 0.092(4) Uani 1 1 d D U . . . F9_1 F 0.1150(4) 0.0676(4) 0.4934(4) 0.107(4) Uani 1 1 d D U . . . O1A O 0.0239(6) -0.0741(8) 0.4383(5) 0.046(3) Uani 0.5 1 d D U P A 2 O1_2 O 0.0191(5) -0.0870(8) 0.4151(6) 0.053(3) Uani 0.5 1 d D U P A 1 C1_2 C -0.0173(4) -0.0810(4) 0.4132(4) 0.047(3) Uani 1 1 d D U . . . C2_2 C -0.0515(5) -0.1280(5) 0.3734(4) 0.067(4) Uani 1 1 d D U . . . F1_2 F -0.0362(4) -0.1243(4) 0.3437(3) 0.098(4) Uani 1 1 d D U . . . F2_2 F -0.0958(4) -0.1394(4) 0.3617(3) 0.093(3) Uani 1 1 d D U . . . F3_2 F -0.0544(5) -0.1658(4) 0.3777(4) 0.109(4) Uani 1 1 d D U . . . C3_2 C -0.0406(5) -0.0823(5) 0.4439(4) 0.072(4) Uani 1 1 d D U . . . F4_2 F -0.0104(5) -0.0488(5) 0.4811(4) 0.149(5) Uani 1 1 d D U . . . F5_2 F -0.0624(4) -0.1247(4) 0.4453(3) 0.094(4) Uani 1 1 d D U . . . F6_2 F -0.0724(4) -0.0710(4) 0.4348(4) 0.102(4) Uani 1 1 d D U . . . C4_2 C -0.0038(5) -0.0371(5) 0.4046(4) 0.071(4) Uani 1 1 d D U . . . F7_2 F 0.0148(4) 0.0017(4) 0.4383(4) 0.113(4) Uani 1 1 d D U . . . F8_2 F -0.0401(4) -0.0419(5) 0.3790(4) 0.107(4) Uani 1 1 d D U . . . F9_2 F 0.0281(4) -0.0283(4) 0.3875(4) 0.105(4) Uani 1 1 d D U . . . O1_3 O 0.0776(4) -0.0988(3) 0.4723(3) 0.049(3) Uani 1 1 d D U . . . C1_3 C 0.0666(4) -0.1354(4) 0.4823(3) 0.036(3) Uani 1 1 d D U . . . C2_3 C 0.1110(4) -0.1188(4) 0.5184(3) 0.057(3) Uani 1 1 d D U . . . F1_3 F 0.1512(3) -0.0969(4) 0.5117(3) 0.093(4) Uani 1 1 d D U . . . F2_3 F 0.1082(4) -0.1558(3) 0.5254(3) 0.088(3) Uani 1 1 d D U . . . F3_3 F 0.1173(4) -0.0872(3) 0.5525(3) 0.077(3) Uani 1 1 d D U . . . C3_3 C 0.0242(4) -0.1491(4) 0.4958(4) 0.055(3) Uani 1 1 d D U . . . F4_3 F -0.0179(3) -0.1759(4) 0.4634(3) 0.072(3) Uani 1 1 d D U . . . F5_3 F 0.0288(4) -0.1094(4) 0.5193(3) 0.084(3) Uani 1 1 d D U . . . F6_3 F 0.0201(3) -0.1759(4) 0.5168(3) 0.072(3) Uani 1 1 d D U . . . C4_3 C 0.0532(4) -0.1806(4) 0.4459(3) 0.043(3) Uani 1 1 d D U . . . F7_3 F 0.0210(3) -0.1907(3) 0.4116(2) 0.048(2) Uani 1 1 d D U . . . F8_3 F 0.0347(3) -0.2203(3) 0.4528(3) 0.062(3) Uani 1 1 d D U . . . F9_3 F 0.0920(3) -0.1733(3) 0.4392(3) 0.069(3) Uani 1 1 d D U . . . O1_4 O 0.0746(4) -0.1032(4) 0.3950(3) 0.063(3) Uani 1 1 d D U . . . C1_4 C 0.0888(4) -0.1086(4) 0.3642(3) 0.036(3) Uani 1 1 d D U . . . C2_4 C 0.1409(4) -0.0940(4) 0.3784(4) 0.064(3) Uani 1 1 d D U . . . F1_4 F 0.1725(3) -0.0457(3) 0.3957(3) 0.064(3) Uani 1 1 d D U . . . F2_4 F 0.1508(3) -0.1116(4) 0.3471(3) 0.087(3) Uani 1 1 d D U . . . F3_4 F 0.1486(4) -0.1111(4) 0.4050(4) 0.113(4) Uani 1 1 d D U . . . C3_4 C 0.0541(4) -0.1620(4) 0.3323(3) 0.052(3) Uani 1 1 d D U . . . F4_4 F 0.0092(3) -0.1790(3) 0.3282(3) 0.060(2) Uani 1 1 d D U . . . F5_4 F 0.0639(4) -0.1904(3) 0.3453(3) 0.070(3) Uani 1 1 d D U . . . F6_4 F 0.0560(3) -0.1693(3) 0.2960(3) 0.069(3) Uani 1 1 d D U . . . C4_4 C 0.0870(4) -0.0751(4) 0.3442(3) 0.044(3) Uani 1 1 d D U . . . F7_4 F 0.0410(3) -0.0960(4) 0.3201(3) 0.074(3) Uani 1 1 d D U . . . F8_4 F 0.1126(3) -0.0676(3) 0.3213(2) 0.048(2) Uani 1 1 d D U . . . F9_4 F 0.1032(3) -0.0320(3) 0.3726(3) 0.048(2) Uani 1 1 d D U . . . Al2 Al 0.33450(13) 0.29209(14) 0.63595(12) 0.0290(10) Uani 1 1 d D U . . . O1_5 O 0.2741(5) 0.2690(8) 0.6181(7) 0.044(3) Uani 0.629(6) 1 d D U P B 1 C1_5 C 0.2362(4) 0.2680(6) 0.6228(5) 0.048(2) Uani 0.629(6) 1 d D U P B 1 C2_5 C 0.2417(5) 0.3156(6) 0.6241(5) 0.062(4) Uani 0.629(6) 1 d D U P B 1 F1_5 F 0.2599(5) 0.3274(6) 0.5968(4) 0.070(3) Uani 0.629(6) 1 d D U P B 1 F2_5 F 0.2007(5) 0.3121(6) 0.6161(5) 0.073(4) Uani 0.629(6) 1 d D U P B 1 F3_5 F 0.2727(5) 0.3542(5) 0.6610(4) 0.069(4) Uani 0.629(6) 1 d D U P B 1 C3_5 C 0.2324(6) 0.2655(6) 0.6630(4) 0.053(3) Uani 0.629(6) 1 d D U P B 1 F4_5 F 0.2140(5) 0.2204(5) 0.6596(5) 0.058(3) Uani 0.629(6) 1 d D U P B 1 F5_5 F 0.2781(5) 0.2972(7) 0.6919(5) 0.056(5) Uani 0.629(6) 1 d D U P B 1 F6_5 F 0.2067(6) 0.2801(7) 0.6776(6) 0.060(4) Uani 0.629(6) 1 d D U P B 1 C4_5 C 0.1889(5) 0.2256(6) 0.5861(4) 0.066(3) Uani 0.629(6) 1 d D U P B 1 F7_5 F 0.1881(6) 0.1855(6) 0.5768(5) 0.089(5) Uani 0.629(6) 1 d D U P B 1 F8_5 F 0.1500(5) 0.2177(7) 0.5938(5) 0.083(4) Uani 0.629(6) 1 d D U P B 1 F9_5 F 0.1861(7) 0.2353(7) 0.5534(5) 0.078(4) Uani 0.629(6) 1 d D U P B 1 O1_23 O 0.2774(7) 0.2773(12) 0.6202(11) 0.044(3) Uani 0.371(6) 1 d D U P B 2 C1_23 C 0.2341(5) 0.2591(7) 0.6217(6) 0.048(2) Uani 0.371(6) 1 d D U P B 2 C2_23 C 0.2011(7) 0.2573(8) 0.5855(6) 0.066(3) Uani 0.371(6) 1 d D U P B 2 F1_23 F 0.2258(9) 0.2963(9) 0.5788(8) 0.070(3) Uani 0.371(6) 1 d D U P B 2 F2_23 F 0.1641(8) 0.2562(11) 0.5921(8) 0.083(4) Uani 0.371(6) 1 d D U P B 2 F3_23 F 0.1855(12) 0.2158(9) 0.5535(8) 0.078(4) Uani 0.371(6) 1 d D U P B 2 C3_23 C 0.2115(7) 0.2068(7) 0.6178(7) 0.059(5) Uani 0.371(6) 1 d D U P B 2 F4_23 F 0.2275(8) 0.2086(9) 0.6543(6) 0.058(3) Uani 0.371(6) 1 d D U P B 2 F5_23 F 0.2228(8) 0.1816(8) 0.5932(7) 0.062(6) Uani 0.371(6) 1 d D U P B 2 F6_23 F 0.1642(6) 0.1836(9) 0.6056(8) 0.078(7) Uani 0.371(6) 1 d D U P B 2 C4_23 C 0.2372(8) 0.2911(8) 0.6618(6) 0.053(3) Uani 0.371(6) 1 d D U P B 2 F7_23 F 0.2704(11) 0.3034(13) 0.6964(9) 0.079(9) Uani 0.371(6) 1 d D U P B 2 F8_23 F 0.1948(9) 0.2677(11) 0.6658(10) 0.060(4) Uani 0.371(6) 1 d D U P B 2 F9_23 F 0.2444(10) 0.3319(9) 0.6591(8) 0.069(4) Uani 0.371(6) 1 d D U P B 2 O1_49 O 0.3476(5) 0.2687(5) 0.6664(4) 0.089(4) Uani 1 1 d D U . C 1 C1_49 C 0.3579(4) 0.2459(4) 0.6848(4) 0.053(3) Uani 1 1 d D U . C 1 C2_49 C 0.3308(6) 0.1912(5) 0.6578(5) 0.154(6) Uani 1 1 d D U . C 1 F1_49 F 0.2855(5) 0.1735(6) 0.6389(5) 0.216(7) Uani 1 1 d D U . C 1 F2_49 F 0.3302(6) 0.1687(5) 0.6820(6) 0.194(6) Uani 1 1 d D U . C 1 F3_49 F 0.3517(6) 0.1844(5) 0.6328(6) 0.225(8) Uani 1 1 d D U . C 1 C3_49 C 0.4117(4) 0.2675(5) 0.6980(4) 0.078(4) Uani 1 1 d D U . C 1 F4_49 F 0.4365(4) 0.3107(5) 0.7300(4) 0.158(6) Uani 1 1 d D U . C 1 F5_49 F 0.4261(4) 0.2748(4) 0.6686(3) 0.081(3) Uani 1 1 d D U . C 1 F6_49 F 0.4237(5) 0.2407(6) 0.7092(5) 0.158(5) Uani 1 1 d D U . C 1 C4_49 C 0.3460(4) 0.2538(5) 0.7229(4) 0.060(4) Uani 1 1 d D U . C 1 F7_49 F 0.3592(4) 0.2988(4) 0.7418(4) 0.102(4) Uani 1 1 d D U . C 1 F8_49 F 0.3634(5) 0.2394(7) 0.7470(5) 0.157(6) Uani 1 1 d D U . C 1 F9_49 F 0.2991(3) 0.2276(3) 0.7135(3) 0.066(3) Uani 1 1 d D U . C 1 O1_7 O 0.3639(6) 0.3570(5) 0.6568(6) 0.047(4) Uani 0.481(6) 1 d D U P B 1 C1_7 C 0.4037(6) 0.4001(4) 0.6814(5) 0.054(3) Uani 0.481(6) 1 d D U P B 1 C2_7 C 0.4429(6) 0.4081(7) 0.6643(6) 0.066(3) Uani 0.481(6) 1 d D U P B 1 F1_7 F 0.4581(12) 0.3798(9) 0.6656(8) 0.074(4) Uani 0.481(6) 1 d D U P B 1 F2_7 F 0.4791(6) 0.4546(6) 0.6836(6) 0.074(4) Uani 0.481(6) 1 d D U P B 1 F3_7 F 0.4254(8) 0.4004(8) 0.6249(6) 0.088(4) Uani 0.481(6) 1 d D U P B 1 C3_7 C 0.3967(6) 0.4408(6) 0.6803(6) 0.080(4) Uani 0.481(6) 1 d D U P B 1 F4_7 F 0.3621(8) 0.4292(9) 0.6956(8) 0.098(4) Uani 0.481(6) 1 d D U P B 1 F5_7 F 0.3726(8) 0.4297(8) 0.6428(6) 0.087(4) Uani 0.481(6) 1 d D U P B 1 F6_7 F 0.4411(6) 0.4825(5) 0.6953(5) 0.058(5) Uani 0.481(6) 1 d D U P B 1 C4_7 C 0.4214(7) 0.4142(7) 0.7276(5) 0.075(4) Uani 0.481(6) 1 d D U P B 1 F7_7 F 0.3831(8) 0.3815(7) 0.7329(7) 0.081(5) Uani 0.481(6) 1 d D U P B 1 F8_7 F 0.4358(8) 0.4571(7) 0.7577(7) 0.097(5) Uani 0.481(6) 1 d D U P B 1 F9_7 F 0.4633(8) 0.4191(10) 0.7386(7) 0.095(6) Uani 0.481(6) 1 d D U P B 1 O1_8 O 0.3490(9) 0.2753(9) 0.5955(5) 0.045(3) Uani 0.571(6) 1 d D U P B 1 C1_8 C 0.3430(6) 0.2641(5) 0.5563(4) 0.045(2) Uani 0.571(6) 1 d D U P B 1 C2_8 C 0.3808(6) 0.2555(6) 0.5490(6) 0.057(3) Uani 0.571(6) 1 d D U P B 1 F1_8 F 0.3693(6) 0.2120(5) 0.5475(5) 0.069(3) Uani 0.571(6) 1 d D U P B 1 F2_8 F 0.3864(10) 0.2544(8) 0.5139(6) 0.073(4) Uani 0.571(6) 1 d D U P B 1 F3_8 F 0.4234(7) 0.2920(8) 0.5798(6) 0.061(4) Uani 0.571(6) 1 d D U P B 1 C3_8 C 0.3483(5) 0.3065(5) 0.5466(5) 0.050(4) Uani 0.571(6) 1 d D U P B 1 F4_8 F 0.3244(5) 0.3229(6) 0.5618(5) 0.053(4) Uani 0.571(6) 1 d D U P B 1 F5_8 F 0.3945(5) 0.3446(5) 0.5632(5) 0.062(3) Uani 0.571(6) 1 d D U P B 1 F6_8 F 0.3305(6) 0.2940(6) 0.5066(4) 0.070(5) Uani 0.571(6) 1 d D U P B 1 C4_8 C 0.2921(5) 0.2173(6) 0.5290(5) 0.058(3) Uani 0.571(6) 1 d D U P B 1 F7_8 F 0.2582(7) 0.2263(8) 0.5263(8) 0.065(3) Uani 0.571(6) 1 d D U P B 1 F8_8 F 0.2849(6) 0.1963(6) 0.4903(4) 0.069(4) Uani 0.571(6) 1 d D U P B 1 F9_8 F 0.2824(6) 0.1843(6) 0.5444(5) 0.067(4) Uani 0.571(6) 1 d D U P B 1 O1_22 O 0.3513(11) 0.2816(11) 0.5952(6) 0.045(3) Uani 0.429(6) 1 d D U P B 2 C1_22 C 0.3418(7) 0.2537(6) 0.5573(5) 0.045(2) Uani 0.429(6) 1 d D U P B 2 C2_22 C 0.3845(7) 0.2777(7) 0.5452(7) 0.057(3) Uani 0.429(6) 1 d D U P B 2 F1_22 F 0.3931(7) 0.3184(7) 0.5421(7) 0.062(3) Uani 0.429(6) 1 d D U P B 2 F2_22 F 0.3754(14) 0.2466(10) 0.5081(8) 0.073(4) Uani 0.429(6) 1 d D U P B 2 F3_22 F 0.4260(9) 0.2899(11) 0.5706(9) 0.061(4) Uani 0.429(6) 1 d D U P B 2 C3_22 C 0.3302(7) 0.2033(6) 0.5535(6) 0.059(5) Uani 0.429(6) 1 d D U P B 2 F4_22 F 0.2984(7) 0.1855(8) 0.5699(6) 0.067(4) Uani 0.429(6) 1 d D U P B 2 F5_22 F 0.3695(6) 0.2069(8) 0.5745(6) 0.069(3) Uani 0.429(6) 1 d D U P B 2 F6_22 F 0.3087(8) 0.1699(6) 0.5145(5) 0.069(6) Uani 0.429(6) 1 d D U P B 2 C4_22 C 0.2984(7) 0.2462(7) 0.5268(6) 0.058(3) Uani 0.429(6) 1 d D U P B 2 F7_22 F 0.2576(9) 0.2146(10) 0.5288(10) 0.065(3) Uani 0.429(6) 1 d D U P B 2 F8_22 F 0.2929(8) 0.2261(8) 0.4881(6) 0.069(4) Uani 0.429(6) 1 d D U P B 2 F9_22 F 0.3039(8) 0.2892(7) 0.5342(7) 0.068(6) Uani 0.429(6) 1 d D U P B 2 O1_9 O 0.3726(6) 0.3495(5) 0.6710(5) 0.047(4) Uani 0.519(6) 1 d D U P B 2 C1_9 C 0.4049(6) 0.3988(5) 0.6848(5) 0.054(3) Uani 0.519(6) 1 d D U P B 2 C2_9 C 0.4006(7) 0.4244(6) 0.7232(5) 0.075(4) Uani 0.519(6) 1 d D U P B 2 F1_9 F 0.3642(7) 0.4292(9) 0.7187(8) 0.098(4) Uani 0.519(6) 1 d D U P B 2 F2_9 F 0.4434(7) 0.4678(7) 0.7387(7) 0.097(5) Uani 0.519(6) 1 d D U P B 2 F3_9 F 0.3942(9) 0.4019(7) 0.7469(6) 0.081(5) Uani 0.519(6) 1 d D U P B 2 C3_9 C 0.4516(5) 0.4010(6) 0.6950(6) 0.066(3) Uani 0.519(6) 1 d D U P B 2 F4_9 F 0.4465(11) 0.3689(8) 0.6605(6) 0.074(4) Uani 0.519(6) 1 d D U P B 2 F5_9 F 0.4519(6) 0.3808(6) 0.7210(6) 0.071(5) Uani 0.519(6) 1 d D U P B 2 F6_9 F 0.4918(6) 0.4435(5) 0.7088(6) 0.074(4) Uani 0.519(6) 1 d D U P B 2 C4_9 C 0.3960(7) 0.4158(7) 0.6524(6) 0.080(4) Uani 0.519(6) 1 d D U P B 2 F7_9 F 0.4308(7) 0.4304(7) 0.6380(6) 0.088(4) Uani 0.519(6) 1 d D U P B 2 F8_9 F 0.3969(8) 0.4555(6) 0.6619(7) 0.087(4) Uani 0.519(6) 1 d D U P B 2 F9_9 F 0.3481(7) 0.3839(7) 0.6271(7) 0.115(7) Uani 0.519(6) 1 d D U P B 2 Al3 Al 0.15786(14) -0.30285(15) 0.37064(12) 0.0307(10) Uani 1 1 d D U . . . O1_10 O 0.1662(7) -0.3408(6) 0.3886(6) 0.031(3) Uani 0.510(5) 1 d D U P D 1 C1_10 C 0.1484(6) -0.3853(6) 0.3883(5) 0.044(2) Uani 0.510(5) 1 d D U P D 1 C2_10 C 0.1439(6) -0.4191(5) 0.3480(5) 0.054(3) Uani 0.510(5) 1 d D U P D 1 F1_10 F 0.1893(6) -0.4049(7) 0.3495(6) 0.063(4) Uani 0.510(5) 1 d D U P D 1 F2_10 F 0.1209(6) -0.4679(5) 0.3361(5) 0.055(4) Uani 0.510(5) 1 d D U P D 1 F3_10 F 0.1261(6) -0.4143(5) 0.3150(4) 0.059(3) Uani 0.510(5) 1 d D U P D 1 C3_10 C 0.1078(6) -0.3924(6) 0.4035(5) 0.056(3) Uani 0.510(5) 1 d D U P D 1 F4_10 F 0.1024(6) -0.3544(5) 0.4158(6) 0.061(3) Uani 0.510(5) 1 d D U P D 1 F5_10 F 0.0650(6) -0.4280(6) 0.3739(5) 0.059(3) Uani 0.510(5) 1 d D U P D 1 F6_10 F 0.1099(6) -0.4013(6) 0.4369(5) 0.056(4) Uani 0.510(5) 1 d D U P D 1 C4_10 C 0.1858(6) -0.3827(6) 0.4221(5) 0.054(3) Uani 0.510(5) 1 d D U P D 1 F7_10 F 0.1804(7) -0.3680(7) 0.4571(5) 0.063(4) Uani 0.510(5) 1 d D U P D 1 F8_10 F 0.1835(7) -0.4238(5) 0.4156(5) 0.067(5) Uani 0.510(5) 1 d D U P D 1 F9_10 F 0.2306(6) -0.3485(6) 0.4295(6) 0.062(3) Uani 0.510(5) 1 d D U P D 1 O1_25 O 0.1519(7) -0.3522(6) 0.3759(6) 0.031(3) Uani 0.490(5) 1 d D U P D 2 C1_25 C 0.1512(6) -0.3796(5) 0.3947(5) 0.044(2) Uani 0.490(5) 1 d D U P D 2 C2_25 C 0.1937(6) -0.3458(6) 0.4367(5) 0.054(3) Uani 0.490(5) 1 d D U P D 2 F1_25 F 0.2356(6) -0.3176(6) 0.4329(6) 0.062(3) Uani 0.490(5) 1 d D U P D 2 F2_25 F 0.2043(8) -0.3697(7) 0.4552(6) 0.063(4) Uani 0.490(5) 1 d D U P D 2 F3_25 F 0.1938(6) -0.3116(5) 0.4656(5) 0.051(4) Uani 0.490(5) 1 d D U P D 2 C3_25 C 0.0988(6) -0.4156(6) 0.3895(6) 0.056(3) Uani 0.490(5) 1 d D U P D 2 F4_25 F 0.0666(6) -0.4358(7) 0.3515(5) 0.059(3) Uani 0.490(5) 1 d D U P D 2 F5_25 F 0.0913(7) -0.3880(6) 0.4145(6) 0.061(3) Uani 0.490(5) 1 d D U P D 2 F6_25 F 0.0906(6) -0.4527(6) 0.3991(6) 0.065(4) Uani 0.490(5) 1 d D U P D 2 C4_25 C 0.1531(6) -0.4218(6) 0.3698(5) 0.054(3) Uani 0.490(5) 1 d D U P D 2 F7_25 F 0.1192(6) -0.4426(6) 0.3321(5) 0.059(3) Uani 0.490(5) 1 d D U P D 2 F8_25 F 0.1370(6) -0.4533(6) 0.3864(5) 0.059(4) Uani 0.490(5) 1 d D U P D 2 F9_25 F 0.1959(6) -0.4067(7) 0.3717(6) 0.063(4) Uani 0.490(5) 1 d D U P D 2 O1_11 O 0.1911(7) -0.2459(6) 0.4093(4) 0.029(3) Uani 0.521(5) 1 d D U P D 1 C1_11 C 0.1996(5) -0.2168(5) 0.4475(4) 0.034(2) Uani 0.521(5) 1 d D U P D 1 C2_11 C 0.2333(5) -0.2200(5) 0.4780(4) 0.036(4) Uani 0.521(5) 1 d D U P D 1 F1_11 F 0.2108(5) -0.2614(4) 0.4822(4) 0.039(4) Uani 0.521(5) 1 d D U P D 1 F2_11 F 0.2528(5) -0.1830(5) 0.5146(4) 0.045(4) Uani 0.521(5) 1 d D U P D 1 F3_11 F 0.2682(5) -0.2183(6) 0.4664(5) 0.040(3) Uani 0.521(5) 1 d D U P D 1 C3_11 C 0.2213(5) -0.1658(5) 0.4498(5) 0.041(3) Uani 0.521(5) 1 d D U P D 1 F4_11 F 0.1979(5) -0.1668(5) 0.4160(4) 0.039(4) Uani 0.521(5) 1 d D U P D 1 F5_11 F 0.2668(5) -0.1449(6) 0.4530(5) 0.044(3) Uani 0.521(5) 1 d D U P D 1 F6_11 F 0.2191(6) -0.1378(5) 0.4811(4) 0.055(4) Uani 0.521(5) 1 d D U P D 1 C4_11 C 0.1517(5) -0.2358(6) 0.4527(5) 0.043(3) Uani 0.521(5) 1 d D U P D 1 F7_11 F 0.1255(6) -0.2245(6) 0.4323(4) 0.051(4) Uani 0.521(5) 1 d D U P D 1 F8_11 F 0.1588(6) -0.2167(6) 0.4919(4) 0.052(4) Uani 0.521(5) 1 d D U P D 1 F9_11 F 0.1248(5) -0.2846(5) 0.4389(5) 0.046(3) Uani 0.521(5) 1 d D U P D 1 O1_24 O 0.1957(8) -0.2487(6) 0.4183(5) 0.029(3) Uani 0.479(5) 1 d D U P D 2 C1_24 C 0.2062(5) -0.2071(5) 0.4435(4) 0.034(2) Uani 0.479(5) 1 d D U P D 2 C2_24 C 0.1783(6) -0.2150(6) 0.4718(5) 0.043(3) Uani 0.479(5) 1 d D U P D 2 F1_24 F 0.1332(5) -0.2546(6) 0.4494(5) 0.046(3) Uani 0.479(5) 1 d D U P D 2 F2_24 F 0.1759(6) -0.1774(6) 0.4909(5) 0.053(4) Uani 0.479(5) 1 d D U P D 2 F3_24 F 0.1984(6) -0.2235(6) 0.5010(5) 0.049(4) Uani 0.479(5) 1 d D U P D 2 C3_24 C 0.2605(5) -0.1716(5) 0.4721(5) 0.037(4) Uani 0.479(5) 1 d D U P D 2 F4_24 F 0.2875(6) -0.1503(6) 0.4530(5) 0.044(3) Uani 0.479(5) 1 d D U P D 2 F5_24 F 0.2785(6) -0.1944(6) 0.4841(5) 0.040(3) Uani 0.479(5) 1 d D U P D 2 F6_24 F 0.2704(6) -0.1349(6) 0.5058(5) 0.050(4) Uani 0.479(5) 1 d D U P D 2 C4_24 C 0.1934(6) -0.1797(6) 0.4223(5) 0.041(3) Uani 0.479(5) 1 d D U P D 2 F7_24 F 0.2055(5) -0.1820(6) 0.3902(5) 0.040(4) Uani 0.479(5) 1 d D U P D 2 F8_24 F 0.2158(6) -0.1317(5) 0.4461(5) 0.046(4) Uani 0.479(5) 1 d D U P D 2 F9_24 F 0.1458(5) -0.1999(5) 0.4079(5) 0.039(4) Uani 0.479(5) 1 d D U P D 2 O1_42 O 0.1853(8) -0.2866(8) 0.3372(7) 0.030(3) Uani 0.431(7) 1 d D U P D 2 C1_42 C 0.2168(6) -0.2840(6) 0.3209(5) 0.032(2) Uani 0.431(7) 1 d D U P D 2 C2_42 C 0.2612(6) -0.2305(6) 0.3368(6) 0.047(3) Uani 0.431(7) 1 d D U P D 2 F1_42 F 0.2457(7) -0.2020(7) 0.3339(6) 0.053(3) Uani 0.431(7) 1 d D U P D 2 F2_42 F 0.2916(7) -0.2226(8) 0.3183(6) 0.067(6) Uani 0.431(7) 1 d D U P D 2 F3_42 F 0.2869(7) -0.2139(9) 0.3759(5) 0.052(4) Uani 0.431(7) 1 d D U P D 2 C3_42 C 0.2341(7) -0.3156(7) 0.3280(6) 0.042(3) Uani 0.431(7) 1 d D U P D 2 F4_42 F 0.1992(6) -0.3639(6) 0.3079(6) 0.049(3) Uani 0.431(7) 1 d D U P D 2 F5_42 F 0.2488(12) -0.3058(11) 0.3677(6) 0.047(4) Uani 0.431(7) 1 d D U P D 2 F6_42 F 0.2712(6) -0.3081(8) 0.3180(6) 0.052(3) Uani 0.431(7) 1 d D U P D 2 C4_42 C 0.1933(7) -0.3016(7) 0.2741(5) 0.030(2) Uani 0.431(7) 1 d D U P D 2 F7_42 F 0.1610(7) -0.3500(6) 0.2542(8) 0.029(3) Uani 0.431(7) 1 d D U P D 2 F8_42 F 0.2283(7) -0.2899(8) 0.2598(8) 0.036(3) Uani 0.431(7) 1 d D U P D 2 F9_42 F 0.1706(9) -0.2819(9) 0.2632(10) 0.029(3) Uani 0.431(7) 1 d D U P D 2 O1_12 O 0.1759(6) -0.3038(6) 0.3303(5) 0.030(3) Uani 0.569(7) 1 d D U P D 1 C1_12 C 0.2144(6) -0.2826(6) 0.3199(4) 0.032(2) Uani 0.569(7) 1 d D U P D 1 C2_12 C 0.2487(5) -0.2964(6) 0.3330(5) 0.042(3) Uani 0.569(7) 1 d D U P D 1 F1_12 F 0.2574(9) -0.2913(8) 0.3715(5) 0.047(4) Uani 0.569(7) 1 d D U P D 1 F2_12 F 0.2903(5) -0.2682(6) 0.3311(5) 0.052(3) Uani 0.569(7) 1 d D U P D 1 F3_12 F 0.2300(6) -0.3430(5) 0.3081(4) 0.049(3) Uani 0.569(7) 1 d D U P D 1 C3_12 C 0.1923(6) -0.3030(6) 0.2730(4) 0.030(2) Uani 0.569(7) 1 d D U P D 1 F4_12 F 0.1842(6) -0.2731(7) 0.2625(7) 0.029(3) Uani 0.569(7) 1 d D U P D 1 F5_12 F 0.1495(5) -0.3459(5) 0.2582(6) 0.029(3) Uani 0.569(7) 1 d D U P D 1 F6_12 F 0.2178(6) -0.3104(6) 0.2529(6) 0.036(3) Uani 0.569(7) 1 d D U P D 1 C4_12 C 0.2404(5) -0.2265(5) 0.3409(5) 0.047(3) Uani 0.569(7) 1 d D U P D 1 F7_12 F 0.2084(5) -0.2155(5) 0.3390(4) 0.046(3) Uani 0.569(7) 1 d D U P D 1 F8_12 F 0.2676(5) -0.2050(5) 0.3221(4) 0.053(3) Uani 0.569(7) 1 d D U P D 1 F9_12 F 0.2700(5) -0.2065(6) 0.3799(4) 0.052(4) Uani 0.569(7) 1 d D U P D 1 O1_13 O 0.0999(3) -0.3187(5) 0.3524(3) 0.079(3) Uani 1 1 d D U . . . C1_13 C 0.0599(4) -0.3329(4) 0.3234(4) 0.048(3) Uani 1 1 d D U . . . C2_13 C 0.0697(4) -0.2980(4) 0.3035(4) 0.056(3) Uani 1 1 d D U . . . F1_13 F 0.1008(3) -0.2520(4) 0.3330(4) 0.109(4) Uani 1 1 d D U . . . F2_13 F 0.0301(3) -0.3019(4) 0.2838(3) 0.077(3) Uani 1 1 d D U . . . F3_13 F 0.0903(3) -0.3037(3) 0.2777(3) 0.060(2) Uani 1 1 d D U . . . C3_13 C 0.0384(4) -0.3840(4) 0.2897(4) 0.062(3) Uani 1 1 d D U . . . F4_13 F 0.0188(4) -0.4173(5) 0.3039(5) 0.126(4) Uani 1 1 d D U . . . F5_13 F 0.0726(3) -0.3861(3) 0.2799(4) 0.089(3) Uani 1 1 d D U . . . F6_13 F 0.0061(3) -0.3949(4) 0.2563(3) 0.082(3) Uani 1 1 d D U . . . C4_13 C 0.0233(4) -0.3357(5) 0.3420(4) 0.083(4) Uani 1 1 d D U . . . F7_13 F 0.0211(4) -0.3573(6) 0.3667(4) 0.148(5) Uani 1 1 d D U . . . F8_13 F -0.0217(3) -0.3612(3) 0.3145(3) 0.058(2) Uani 1 1 d D U . . . F9_13 F 0.0343(4) -0.2912(5) 0.3626(4) 0.118(4) Uani 1 1 d D U . . . Al4 Al 1.16557(13) 1.21116(14) 1.35497(12) 0.0233(9) Uani 1 1 d . U . . . O1_14 O 1.2242(6) 1.2296(8) 1.3747(7) 0.026(3) Uani 0.580(9) 1 d D U P E 1 C1_14 C 1.2646(7) 1.2417(6) 1.3668(5) 0.029(2) Uani 0.580(9) 1 d D U P E 1 C2_14 C 1.2530(5) 1.1978(5) 1.3301(4) 0.036(4) Uani 0.580(9) 1 d D U P E 1 F1_14 F 1.2472(7) 1.1613(6) 1.3397(5) 0.055(3) Uani 0.580(9) 1 d D U P E 1 F2_14 F 1.2853(7) 1.2080(8) 1.3130(8) 0.041(4) Uani 0.580(9) 1 d D U P E 1 F3_14 F 1.2101(5) 1.1776(7) 1.3009(6) 0.040(4) Uani 0.580(9) 1 d D U P E 1 C3_14 C 1.2826(5) 1.2858(5) 1.3564(5) 0.045(4) Uani 0.580(9) 1 d D U P E 1 F4_14 F 1.2782(6) 1.3187(6) 1.3803(5) 0.047(4) Uani 0.580(9) 1 d D U P E 1 F5_14 F 1.2573(6) 1.2719(6) 1.3174(4) 0.049(4) Uani 0.580(9) 1 d D U P E 1 F6_14 F 1.3292(5) 1.3082(7) 1.3620(5) 0.062(4) Uani 0.580(9) 1 d D U P E 1 C4_14 C 1.3031(5) 1.2532(6) 1.4050(4) 0.036(4) Uani 0.580(9) 1 d D U P E 1 F7_14 F 1.3217(9) 1.2977(6) 1.4337(5) 0.049(3) Uani 0.580(9) 1 d D U P E 1 F8_14 F 1.3397(5) 1.2534(6) 1.3980(5) 0.049(4) Uani 0.580(9) 1 d D U P E 1 F9_14 F 1.2864(7) 1.2222(6) 1.4218(5) 0.049(4) Uani 0.580(9) 1 d D U P E 1 O1_48 O 1.2261(8) 1.2354(12) 1.3709(10) 0.026(3) Uani 0.420(9) 1 d D U P E 2 C1_48 C 1.2662(8) 1.2413(7) 1.3662(6) 0.029(2) Uani 0.420(9) 1 d D U P E 2 C2_48 C 1.3088(6) 1.2956(6) 1.3915(6) 0.038(4) Uani 0.420(9) 1 d D U P E 2 F1_48 F 1.2961(8) 1.3247(9) 1.3847(8) 0.047(4) Uani 0.420(9) 1 d D U P E 2 F2_48 F 1.3447(7) 1.3061(9) 1.3789(7) 0.062(4) Uani 0.420(9) 1 d D U P E 2 F3_48 F 1.3252(12) 1.3091(10) 1.4313(6) 0.049(3) Uani 0.420(9) 1 d D U P E 2 C3_48 C 1.2775(7) 1.2096(7) 1.3816(6) 0.038(4) Uani 0.420(9) 1 d D U P E 2 F4_48 F 1.2513(9) 1.1626(7) 1.3543(6) 0.055(3) Uani 0.420(9) 1 d D U P E 2 F5_48 F 1.2714(10) 1.2108(10) 1.4162(7) 0.049(4) Uani 0.420(9) 1 d D U P E 2 F6_48 F 1.3233(6) 1.2247(8) 1.3897(7) 0.049(4) Uani 0.420(9) 1 d D U P E 2 C4_48 C 1.2592(7) 1.2276(7) 1.3210(5) 0.037(4) Uani 0.420(9) 1 d D U P E 2 F7_48 F 1.2162(8) 1.1866(9) 1.2946(8) 0.040(4) Uani 0.420(9) 1 d D U P E 2 F8_48 F 1.2929(10) 1.2217(11) 1.3133(11) 0.041(4) Uani 0.420(9) 1 d D U P E 2 F9_48 F 1.2627(9) 1.2615(8) 1.3086(7) 0.049(4) Uani 0.420(9) 1 d D U P E 2 O1_15 O 1.1291(3) 1.1490(3) 1.3308(3) 0.053(3) Uani 1 1 d D U . . . C1_15 C 1.1043(4) 1.1059(5) 1.3316(4) 0.061(3) Uani 1 1 d D U . . . C2_15 C 1.1261(5) 1.1108(5) 1.3753(4) 0.083(4) Uani 1 1 d D U . . . F1_15 F 1.1735(3) 1.1403(4) 1.3912(4) 0.095(3) Uani 1 1 d D U . . . F2_15 F 1.1143(4) 1.0675(4) 1.3749(4) 0.113(4) Uani 1 1 d D U . . . F3_15 F 1.1092(5) 1.1283(4) 1.4008(4) 0.109(4) Uani 1 1 d D U . . . C3_15 C 1.0528(4) 1.0891(4) 1.3241(4) 0.074(4) Uani 1 1 d D U . . . F4_15 F 1.0260(4) 1.0678(4) 1.2822(3) 0.110(4) Uani 1 1 d D U . . . F5_15 F 1.0485(3) 1.1250(3) 1.3410(3) 0.071(3) Uani 1 1 d D U . . . F6_15 F 1.0279(4) 1.0524(4) 1.3336(4) 0.101(4) Uani 1 1 d D U . . . C4_15 C 1.1073(4) 1.0688(4) 1.3013(4) 0.084(4) Uani 1 1 d D U . . . F7_15 F 1.0984(4) 1.0730(4) 1.2658(4) 0.106(4) Uani 1 1 d D U . . . F8_15 F 1.0775(4) 1.0241(3) 1.2988(4) 0.112(4) Uani 1 1 d D U . . . F9_15 F 1.1505(3) 1.0780(3) 1.3143(3) 0.072(3) Uani 1 1 d D U . . . O1_16 O 1.1511(3) 1.2299(3) 1.3957(3) 0.039(2) Uani 1 1 d D U . . . C1_16 C 1.1644(4) 1.2635(4) 1.4332(4) 0.035(2) Uani 1 1 d D U . . . C2_16 C 1.2066(4) 1.2703(4) 1.4648(3) 0.046(3) Uani 1 1 d D U . . . F1_16 F 1.2003(3) 1.2281(3) 1.4595(3) 0.074(3) Uani 1 1 d D U . . . F2_16 F 1.2113(3) 1.2919(4) 1.5035(2) 0.072(3) Uani 1 1 d D U . . . F3_16 F 1.2477(3) 1.2971(3) 1.4620(2) 0.044(2) Uani 1 1 d D U . . . C3_16 C 1.1800(4) 1.3129(4) 1.4333(3) 0.043(3) Uani 1 1 d D U . . . F4_16 F 1.1415(3) 1.3116(3) 1.4150(3) 0.051(2) Uani 1 1 d D U . . . F5_16 F 1.2080(3) 1.3234(3) 1.4127(3) 0.053(2) Uani 1 1 d D U . . . F6_16 F 1.2043(3) 1.3503(3) 1.4705(3) 0.065(3) Uani 1 1 d D U . . . C4_16 C 1.1204(4) 1.2443(4) 1.4448(3) 0.047(3) Uani 1 1 d D U . . . F7_16 F 1.0796(3) 1.2248(3) 1.4130(3) 0.056(2) Uani 1 1 d D U . . . F8_16 F 1.1246(3) 1.2784(3) 1.4757(3) 0.066(3) Uani 1 1 d D U . . . F9_16 F 1.1138(4) 1.2086(4) 1.4562(3) 0.077(3) Uani 1 1 d D U . . . O1_17 O 1.1587(3) 1.2347(3) 1.3214(3) 0.039(2) Uani 1 1 d D U . . . C1_17 C 1.1292(4) 1.2335(4) 1.2895(4) 0.042(3) Uani 1 1 d D U . . . C2_17 C 1.1611(4) 1.2693(4) 1.2755(4) 0.065(3) Uani 1 1 d D U . . . F1_17 F 1.1970(4) 1.3120(3) 1.3088(3) 0.085(3) Uani 1 1 d D U . . . F2_17 F 1.1362(4) 1.2811(5) 1.2534(4) 0.114(4) Uani 1 1 d D U . . . F3_17 F 1.1806(3) 1.2517(3) 1.2533(3) 0.049(2) Uani 1 1 d D U . . . C3_17 C 1.0970(4) 1.1806(4) 1.2542(4) 0.070(4) Uani 1 1 d D U . . . F4_17 F 1.0601(3) 1.1519(4) 1.2623(3) 0.091(3) Uani 1 1 d D U . . . F5_17 F 1.1233(3) 1.1637(4) 1.2483(3) 0.077(3) Uani 1 1 d D U . . . F6_17 F 1.0790(4) 1.1822(4) 1.2198(3) 0.098(4) Uani 1 1 d D U . . . C4_17 C 1.0959(4) 1.2454(4) 1.3029(3) 0.057(3) Uani 1 1 d D U . . . F7_17 F 1.0774(3) 1.2236(3) 1.3251(3) 0.047(2) Uani 1 1 d D U . . . F8_17 F 1.0612(3) 1.2367(3) 1.2716(2) 0.054(2) Uani 1 1 d D U . . . F9_17 F 1.1251(4) 1.2964(3) 1.3292(3) 0.071(3) Uani 1 1 d D U . . . Al5 Al 0.93328(13) 1.06556(14) 1.06340(12) 0.0228(9) Uani 1 1 d . U . . . O1_18 O 0.9315(3) 1.0890(3) 1.0285(3) 0.033(2) Uani 1 1 d D U . . . C1_18 C 0.9555(4) 1.1226(4) 1.0147(3) 0.035(3) Uani 1 1 d D U . . . C2_18 C 0.9181(4) 1.1209(4) 0.9826(4) 0.060(3) Uani 1 1 d D U . . . F1_18 F 0.8968(4) 1.0807(3) 0.9469(3) 0.077(3) Uani 1 1 d D U . . . F2_18 F 0.9375(3) 1.1594(3) 0.9737(3) 0.073(3) Uani 1 1 d D U . . . F3_18 F 0.8838(3) 1.1191(4) 0.9944(3) 0.075(3) Uani 1 1 d D U . . . C3_18 C 0.9889(4) 1.1745(4) 1.0499(3) 0.048(3) Uani 1 1 d D U . . . F4_18 F 1.0119(3) 1.1739(3) 1.0828(3) 0.070(3) Uani 1 1 d D U . . . F5_18 F 0.9631(3) 1.1915(3) 1.0608(3) 0.070(3) Uani 1 1 d D U . . . F6_18 F 1.0227(3) 1.2068(3) 1.0413(3) 0.057(2) Uani 1 1 d D U . . . C4_18 C 0.9864(4) 1.1114(4) 0.9955(4) 0.051(3) Uani 1 1 d D U . . . F7_18 F 1.0261(3) 1.1229(4) 1.0246(3) 0.072(3) Uani 1 1 d D U . . . F8_18 F 1.0018(3) 1.1356(3) 0.9734(3) 0.063(3) Uani 1 1 d D U . . . F9_18 F 0.9621(4) 1.0641(3) 0.9712(3) 0.073(3) Uani 1 1 d D U . . . O1_19 O 0.9402(3) 1.1029(3) 1.1100(2) 0.0256(19) Uani 1 1 d D U . . . C1_19 C 0.9193(4) 1.1148(4) 1.1342(3) 0.026(2) Uani 1 1 d D U . . . C2_19 C 0.9000(3) 1.1426(4) 1.1203(3) 0.028(2) Uani 1 1 d D U . . . F1_19 F 0.9365(3) 1.1882(3) 1.1294(2) 0.043(2) Uani 1 1 d D U . . . F2_19 F 0.8711(3) 1.1470(3) 1.1376(2) 0.039(2) Uani 1 1 d D U . . . F3_19 F 0.8764(3) 1.1207(3) 1.0796(2) 0.046(2) Uani 1 1 d D U . . . C3_19 C 0.8780(3) 1.0699(3) 1.1348(3) 0.033(3) Uani 1 1 d D U . . . F4_19 F 0.8886(3) 1.0379(3) 1.1359(3) 0.042(2) Uani 1 1 d D U . . . F5_19 F 0.8376(2) 1.0463(3) 1.1012(2) 0.0386(19) Uani 1 1 d D U . . . F6_19 F 0.8663(3) 1.0812(3) 1.1670(2) 0.0334(18) Uani 1 1 d D U . . . C4_19 C 0.9587(3) 1.1490(4) 1.1780(3) 0.033(3) Uani 1 1 d D U . . . F7_19 F 0.9657(3) 1.1243(3) 1.1972(2) 0.041(2) Uani 1 1 d D U . . . F8_19 F 0.9479(3) 1.1760(3) 1.2018(2) 0.039(2) Uani 1 1 d D U . . . F9_19 F 1.0007(2) 1.1803(3) 1.1783(2) 0.0331(18) Uani 1 1 d D U . . . O1_20 O 0.8790(3) 1.0110(3) 1.0451(3) 0.030(2) Uani 1 1 d D U . . . C1_20 C 0.8448(4) 0.9645(4) 1.0130(4) 0.031(2) Uani 1 1 d D U . . . C2_20 C 0.8550(4) 0.9623(4) 0.9743(3) 0.041(3) Uani 1 1 d D U . . . F1_20 F 0.9017(3) 0.9834(3) 0.9826(3) 0.054(2) Uani 1 1 d D U . . . F2_20 F 0.8305(3) 0.9159(3) 0.9457(3) 0.059(3) Uani 1 1 d D U . . . F3_20 F 0.8414(3) 0.9856(3) 0.9578(2) 0.047(2) Uani 1 1 d D U . . . C3_20 C 0.7956(3) 0.9556(4) 1.0068(3) 0.033(3) Uani 1 1 d D U . . . F4_20 F 0.7813(3) 0.9455(3) 1.0360(2) 0.041(2) Uani 1 1 d D U . . . F5_20 F 0.7955(3) 0.9940(3) 1.0077(2) 0.040(2) Uani 1 1 d D U . . . F6_20 F 0.7617(3) 0.9175(3) 0.9711(2) 0.049(2) Uani 1 1 d D U . . . C4_20 C 0.8486(4) 0.9278(4) 1.0266(3) 0.036(3) Uani 1 1 d D U . . . F7_20 F 0.8532(3) 0.9376(3) 1.0653(2) 0.043(2) Uani 1 1 d D U . . . F8_20 F 0.8090(3) 0.8823(3) 1.0031(3) 0.051(2) Uani 1 1 d D U . . . F9_20 F 0.8855(3) 0.9269(3) 1.0227(3) 0.053(2) Uani 1 1 d D U . . . O1_21 O 0.9823(3) 1.0623(3) 1.0725(3) 0.039(2) Uani 1 1 d D U . . . C1_21 C 1.0165(4) 1.0621(4) 1.0984(3) 0.043(3) Uani 1 1 d D U . . . C2_21 C 0.9996(4) 1.0459(4) 1.1298(3) 0.055(3) Uani 1 1 d D U . . . F1_21 F 1.0063(3) 1.0834(4) 1.1610(3) 0.069(3) Uani 1 1 d D U . . . F2_21 F 1.0237(3) 1.0307(3) 1.1482(3) 0.054(2) Uani 1 1 d D U . . . F3_21 F 0.9532(3) 1.0101(3) 1.1142(3) 0.065(3) Uani 1 1 d D U . . . C3_21 C 1.0263(4) 1.0279(5) 1.0731(4) 0.064(4) Uani 1 1 d D U . . . F4_21 F 1.0284(4) 1.0319(4) 1.0391(3) 0.094(4) Uani 1 1 d D U . . . F5_21 F 0.9896(3) 0.9812(4) 1.0608(4) 0.103(4) Uani 1 1 d D U . . . F6_21 F 1.0659(3) 1.0328(3) 1.0935(2) 0.053(2) Uani 1 1 d D U . . . C4_21 C 1.0629(4) 1.1141(4) 1.1208(3) 0.054(3) Uani 1 1 d D U . . . F7_21 F 1.0862(4) 1.1260(5) 1.0958(3) 0.096(4) Uani 1 1 d D U . . . F8_21 F 1.0932(3) 1.1177(3) 1.1528(2) 0.053(2) Uani 1 1 d D U . . . F9_21 F 1.0546(3) 1.1472(3) 1.1331(3) 0.067(3) Uani 1 1 d D U . . . Al6 Al 1.14186(13) 0.68840(13) 0.85409(11) 0.0208(9) Uani 1 1 d D U . . . O1_26 O 1.1688(3) 0.6945(3) 0.8201(3) 0.029(2) Uani 1 1 d D U . . . C1_26 C 1.2090(4) 0.7149(4) 0.8119(3) 0.036(2) Uani 1 1 d D U . . . C2_26 C 1.2388(4) 0.6953(4) 0.8239(4) 0.057(3) Uani 1 1 d D U . . . F1_26 F 1.2181(4) 0.6492(3) 0.7967(3) 0.072(3) Uani 1 1 d D U . . . F2_26 F 1.2432(3) 0.6959(4) 0.8606(3) 0.071(3) Uani 1 1 d D U . . . F3_26 F 1.2833(3) 0.7217(4) 0.8262(3) 0.080(3) Uani 1 1 d D U . . . C3_26 C 1.2400(4) 0.7710(4) 0.8362(3) 0.040(3) Uani 1 1 d D U . . . F4_26 F 1.2720(3) 0.7944(3) 0.8218(3) 0.058(2) Uani 1 1 d D U . . . F5_26 F 1.2127(3) 0.7879(3) 0.8354(2) 0.043(2) Uani 1 1 d D U . . . F6_26 F 1.2647(3) 0.7860(3) 0.8757(3) 0.061(2) Uani 1 1 d D U . . . C4_26 C 1.1935(4) 0.7014(4) 0.7661(3) 0.042(3) Uani 1 1 d D U . . . F7_26 F 1.1567(3) 0.6542(3) 0.7442(3) 0.068(3) Uani 1 1 d D U . . . F8_26 F 1.2276(3) 0.7066(3) 0.7525(3) 0.052(2) Uani 1 1 d D U . . . F9_26 F 1.1780(3) 0.7271(3) 0.7561(2) 0.051(2) Uani 1 1 d D U . . . O1_27 O 1.0823(3) 0.6632(3) 0.8275(3) 0.032(2) Uani 1 1 d D U . . . C1_27 C 1.0475(3) 0.6585(4) 0.7984(3) 0.030(2) Uani 1 1 d D U . . . C2_27 C 1.0269(4) 0.6142(4) 0.7571(3) 0.040(3) Uani 1 1 d D U . . . F1_27 F 1.0000(3) 0.5718(3) 0.7589(3) 0.050(2) Uani 1 1 d D U . . . F2_27 F 1.0623(3) 0.6143(3) 0.7482(2) 0.045(2) Uani 1 1 d D U . . . F3_27 F 0.9995(3) 0.6132(3) 0.7254(2) 0.044(2) Uani 1 1 d D U . . . C3_27 C 1.0661(4) 0.7045(4) 0.7911(3) 0.037(3) Uani 1 1 d D U . . . F4_27 F 1.0955(3) 0.7449(3) 0.8265(2) 0.042(2) Uani 1 1 d D U . . . F5_27 F 1.0910(3) 0.7068(3) 0.7678(2) 0.044(2) Uani 1 1 d D U . . . F6_27 F 1.0309(3) 0.7085(3) 0.7735(2) 0.045(2) Uani 1 1 d D U . . . C4_27 C 1.0069(3) 0.6501(4) 0.8133(3) 0.038(3) Uani 1 1 d D U . . . F7_27 F 0.9975(3) 0.6190(3) 0.8308(2) 0.043(2) Uani 1 1 d D U . . . F8_27 F 1.0179(3) 0.6916(3) 0.8414(2) 0.048(2) Uani 1 1 d D U . . . F9_27 F 0.9647(3) 0.6297(3) 0.7833(2) 0.049(2) Uani 1 1 d D U . . . O1_28 O 1.1698(3) 0.7459(3) 0.8928(2) 0.032(2) Uani 1 1 d D U . . . C1_28 C 1.1767(4) 0.7718(3) 0.9312(3) 0.031(2) Uani 1 1 d D U . . . C2_28 C 1.1287(4) 0.7590(4) 0.9350(3) 0.045(3) Uani 1 1 d D U . . . F1_28 F 1.1108(3) 0.7786(3) 0.9166(3) 0.059(2) Uani 1 1 d D U . . . F2_28 F 1.0969(3) 0.7106(3) 0.9175(2) 0.047(2) Uani 1 1 d D U . . . F3_28 F 1.1330(3) 0.7756(3) 0.9737(2) 0.059(2) Uani 1 1 d D U . . . C3_28 C 1.2041(4) 0.7636(4) 0.9629(3) 0.049(3) Uani 1 1 d D U . . . F4_28 F 1.1745(3) 0.7208(3) 0.9631(2) 0.054(2) Uani 1 1 d D U . . . F5_28 F 1.2250(4) 0.7996(3) 1.0011(2) 0.067(3) Uani 1 1 d D U . . . F6_28 F 1.2391(3) 0.7619(3) 0.9535(3) 0.060(2) Uani 1 1 d D U . . . C4_28 C 1.2071(4) 0.8266(3) 0.9404(3) 0.038(3) Uani 1 1 d D U . . . F7_28 F 1.2064(3) 0.8549(3) 0.9727(2) 0.048(2) Uani 1 1 d D U . . . F8_28 F 1.2535(3) 0.8433(3) 0.9477(3) 0.059(2) Uani 1 1 d D U . . . F9_28 F 1.1908(3) 0.8335(3) 0.9085(2) 0.046(2) Uani 1 1 d D U . . . O1_29 O 1.1441(3) 0.6497(3) 0.8739(3) 0.030(2) Uani 1 1 d D U . . . C1_29 C 1.1241(4) 0.6033(4) 0.8694(3) 0.038(3) Uani 1 1 d D U . . . C2_29 C 1.1235(4) 0.5730(4) 0.8300(3) 0.055(3) Uani 1 1 d D U . . . F1_29 F 1.1095(3) 0.5819(3) 0.7984(2) 0.058(3) Uani 1 1 d D U . . . F2_29 F 1.1675(3) 0.5825(3) 0.8348(3) 0.060(2) Uani 1 1 d D U . . . F3_29 F 1.0927(3) 0.5241(3) 0.8172(3) 0.061(3) Uani 1 1 d D U . . . C3_29 C 1.1550(4) 0.6047(4) 0.9067(3) 0.046(3) Uani 1 1 d D U . . . F4_29 F 1.1456(3) 0.6194(3) 0.9389(2) 0.047(2) Uani 1 1 d D U . . . F5_29 F 1.2020(3) 0.6349(3) 0.9151(3) 0.053(2) Uani 1 1 d D U . . . F6_29 F 1.1468(3) 0.5606(3) 0.8995(3) 0.060(3) Uani 1 1 d D U . . . C4_29 C 1.0719(4) 0.5804(4) 0.8670(4) 0.054(3) Uani 1 1 d D U . . . F7_29 F 1.0578(3) 0.5432(3) 0.8772(3) 0.069(3) Uani 1 1 d D U . . . F8_29 F 1.0687(3) 0.6129(3) 0.8926(3) 0.059(2) Uani 1 1 d D U . . . F9_29 F 1.0417(3) 0.5640(3) 0.8287(3) 0.072(3) Uani 1 1 d D U . . . Al7 Al 0.99645(13) 0.62013(13) 1.06524(12) 0.0262(9) Uani 1 1 d D U . . . O1_30 O 0.9446(3) 0.5650(3) 1.0297(2) 0.035(2) Uani 1 1 d D U . . . C1_30 C 0.8954(4) 0.5341(4) 1.0154(3) 0.040(3) Uani 1 1 d D U . . . C2_30 C 0.8782(4) 0.5396(4) 1.0501(3) 0.054(3) Uani 1 1 d D U . . . F1_30 F 0.9066(3) 0.5452(3) 1.0841(3) 0.065(3) Uani 1 1 d D U . . . F2_30 F 0.8753(3) 0.5784(3) 1.0592(3) 0.075(3) Uani 1 1 d D U . . . F3_30 F 0.8337(3) 0.5005(3) 1.0397(3) 0.066(3) Uani 1 1 d D U . . . C3_30 C 0.8731(4) 0.5460(4) 0.9834(4) 0.057(3) Uani 1 1 d D U . . . F4_30 F 0.8938(3) 0.5937(3) 0.9963(3) 0.069(3) Uani 1 1 d D U . . . F5_30 F 0.8259(3) 0.5245(3) 0.9739(3) 0.066(3) Uani 1 1 d D U . . . F6_30 F 0.8788(3) 0.5309(3) 0.9485(3) 0.068(3) Uani 1 1 d D U . . . C4_30 C 0.8819(4) 0.4821(4) 0.9950(3) 0.047(3) Uani 1 1 d D U . . . F7_30 F 0.8352(3) 0.4497(3) 0.9712(3) 0.055(2) Uani 1 1 d D U . . . F8_30 F 0.9058(3) 0.4787(3) 0.9716(3) 0.056(2) Uani 1 1 d D U . . . F9_30 F 0.8923(3) 0.4687(3) 1.0242(3) 0.060(2) Uani 1 1 d D U . . . O1_31 O 1.0421(3) 0.6352(3) 1.0478(3) 0.037(2) Uani 1 1 d D U . . . C1_31 C 1.0552(4) 0.6350(4) 1.0160(3) 0.040(3) Uani 1 1 d D U . . . C2_31 C 1.0447(4) 0.6664(4) 0.9985(4) 0.060(3) Uani 1 1 d D U . . . F1_31 F 1.0765(3) 0.7145(3) 1.0234(3) 0.064(2) Uani 1 1 d D U . . . F2_31 F 1.0010(3) 0.6555(4) 0.9952(3) 0.074(3) Uani 1 1 d D U . . . C3_31 C 1.0291(4) 0.5830(4) 0.9824(3) 0.057(3) Uani 1 1 d D U . . . F3_31 F 1.0468(3) 0.6590(4) 0.9616(3) 0.072(3) Uani 1 1 d D U . . . F4_31 F 1.0259(3) 0.5522(3) 0.9988(3) 0.071(3) Uani 1 1 d D U . . . F5_31 F 0.9846(3) 0.5670(4) 0.9597(3) 0.081(3) Uani 1 1 d D U . . . F6_31 F 1.0522(4) 0.5811(4) 0.9576(3) 0.082(3) Uani 1 1 d D U . . . C4_31 C 1.1102(4) 0.6592(4) 1.0315(3) 0.048(3) Uani 1 1 d D U . . . F7_31 F 1.1301(3) 0.6738(3) 1.0064(3) 0.066(3) Uani 1 1 d D U . . . F8_31 F 1.1197(3) 0.6283(3) 1.0388(3) 0.062(2) Uani 1 1 d D U . . . F9_31 F 1.1338(3) 0.6999(3) 1.0678(2) 0.049(2) Uani 1 1 d D U . . . O1_32 O 1.0175(3) 0.6192(3) 1.1116(2) 0.032(2) Uani 1 1 d D U . . . C1_32 C 1.0425(3) 0.6061(3) 1.1321(3) 0.034(2) Uani 1 1 d D U . . . C2_32 C 1.0346(4) 0.5588(3) 1.1038(3) 0.042(3) Uani 1 1 d D U . . . F1_32 F 0.9887(4) 0.5212(5) 1.0958(6) 0.044(5) Uani 0.434(15) 1 d D U P F 1 F2_32 F 1.0289(7) 0.5525(6) 1.0648(4) 0.044(5) Uani 0.434(15) 1 d D U P F 1 F3_32 F 1.0609(6) 0.5428(7) 1.1135(6) 0.042(5) Uani 0.434(15) 1 d D U P F 1 F1B_32 F 0.9946(4) 0.5298(5) 1.0763(4) 0.052(5) Uani 0.566(15) 1 d D U P F 2 F2B_32 F 1.0703(4) 0.5775(5) 1.0902(4) 0.042(4) Uani 0.566(15) 1 d D U P F 2 F3B_32 F 1.0480(5) 0.5393(6) 1.1259(4) 0.040(4) Uani 0.566(15) 1 d D U P F 2 C3_32 C 1.0967(3) 0.6468(4) 1.1498(3) 0.053(3) Uani 1 1 d D U . . . F4_32 F 1.1115(6) 0.6372(7) 1.1164(4) 0.058(5) Uani 0.442(15) 1 d D U P G 1 F5_32 F 1.1249(9) 0.6425(10) 1.1763(6) 0.040(6) Uani 0.442(15) 1 d D U P G 1 F6_32 F 1.1138(6) 0.6925(4) 1.1603(7) 0.056(6) Uani 0.442(15) 1 d D U P G 1 F4B_32 F 1.1118(4) 0.6742(5) 1.1335(4) 0.038(4) Uani 0.558(15) 1 d D U P G 2 F5B_32 F 1.1007(5) 0.6841(4) 1.1871(4) 0.044(4) Uani 0.558(15) 1 d D U P G 2 F6B_32 F 1.1262(7) 0.6397(8) 1.1699(5) 0.036(5) Uani 0.558(15) 1 d D U P G 2 C4_32 C 1.0265(4) 0.5993(4) 1.1667(3) 0.043(3) Uani 1 1 d D U . . . F7_32 F 1.0520(6) 0.5953(6) 1.1954(4) 0.045(5) Uani 0.587(17) 1 d D U P H 3 F8_32 F 1.0145(5) 0.6287(5) 1.1854(4) 0.041(4) Uani 0.587(17) 1 d D U P H 3 F9_32 F 0.9814(4) 0.5555(4) 1.1489(4) 0.043(4) Uani 0.587(17) 1 d D U P H 3 F7B_32 F 1.0558(6) 0.6479(5) 1.1967(4) 0.037(5) Uani 0.413(17) 1 d D U P H 4 F8B_32 F 1.0446(8) 0.5782(8) 1.1820(7) 0.041(6) Uani 0.413(17) 1 d D U P H 4 F9B_32 F 0.9848(5) 0.5822(8) 1.1597(6) 0.049(6) Uani 0.413(17) 1 d D U P H 4 O1_33 O 0.9827(3) 0.6625(3) 1.0755(2) 0.0254(19) Uani 1 1 d D U . . . C1_33 C 0.9947(3) 0.7056(4) 1.1034(3) 0.034(2) Uani 1 1 d D U . . . C2_33 C 1.0444(3) 0.7475(3) 1.1110(3) 0.035(3) Uani 1 1 d D U . . . F1_33 F 1.0626(3) 0.7881(3) 1.1441(2) 0.044(2) Uani 1 1 d D U . . . F2_33 F 1.0438(3) 0.7589(3) 1.0789(3) 0.058(2) Uani 1 1 d D U . . . F3_33 F 1.0758(3) 0.7357(3) 1.1149(3) 0.048(2) Uani 1 1 d D U . . . C3_33 C 0.9954(4) 0.7042(4) 1.1447(3) 0.040(3) Uani 1 1 d D U . . . F4_33 F 1.0355(3) 0.7113(3) 1.1673(3) 0.053(2) Uani 1 1 d D U . . . F5_33 F 0.9905(3) 0.7374(3) 1.1679(3) 0.057(2) Uani 1 1 d D U . . . F6_33 F 0.9593(3) 0.6607(3) 1.1396(3) 0.052(2) Uani 1 1 d D U . . . C4_33 C 0.9564(4) 0.7137(4) 1.0862(4) 0.046(3) Uani 1 1 d D U . . . F7_33 F 0.9706(3) 0.7595(3) 1.1078(3) 0.054(2) Uani 1 1 d D U . . . F8_33 F 0.9147(3) 0.6838(3) 1.0880(3) 0.061(2) Uani 1 1 d D U . . . F9_33 F 0.9480(3) 0.7054(3) 1.0469(3) 0.061(2) Uani 1 1 d D U . . . Al8 Al 0.51063(13) 0.86028(13) 0.93765(11) 0.0204(9) Uani 1 1 d D U . . . O1_34 O 0.4946(3) 0.8209(3) 0.8885(2) 0.033(2) Uani 1 1 d D U . . . C1_34 C 0.4709(4) 0.7753(4) 0.8586(3) 0.031(2) Uani 1 1 d D U . . . C2_34 C 0.4920(4) 0.7779(4) 0.8258(3) 0.047(3) Uani 1 1 d D U . . . F1_34 F 0.5024(3) 0.8167(3) 0.8193(2) 0.047(2) Uani 1 1 d D U . . . F2_34 F 0.4635(3) 0.7386(3) 0.7897(2) 0.049(2) Uani 1 1 d D U . . . F3_34 F 0.5343(3) 0.7823(3) 0.8401(3) 0.063(2) Uani 1 1 d D U . . . C3_34 C 0.4163(4) 0.7538(4) 0.8381(3) 0.042(3) Uani 1 1 d D U . . . F4_34 F 0.3995(3) 0.7640(3) 0.8655(2) 0.043(2) Uani 1 1 d D U . . . F5_34 F 0.4098(3) 0.7729(3) 0.8126(3) 0.059(2) Uani 1 1 d D U . . . F6_34 F 0.3898(3) 0.7053(3) 0.8172(2) 0.056(2) Uani 1 1 d D U . . . C4_34 C 0.4740(4) 0.7406(4) 0.8758(3) 0.051(3) Uani 1 1 d D U . . . F7_34 F 0.5189(3) 0.7625(3) 0.9028(3) 0.060(2) Uani 1 1 d D U . . . F8_34 F 0.4659(4) 0.7013(3) 0.8457(3) 0.079(3) Uani 1 1 d D U . . . F9_34 F 0.4417(3) 0.7245(3) 0.8929(2) 0.052(2) Uani 1 1 d D U . . . O1_35 O 0.5168(3) 0.9116(3) 0.9370(2) 0.031(2) Uani 1 1 d D U . . . C1_35 C 0.4987(4) 0.9320(3) 0.9181(3) 0.031(2) Uani 1 1 d D U . . . C2_35 C 0.5277(4) 0.9867(4) 0.9474(3) 0.041(3) Uani 1 1 d D U . . . F1_35 F 0.5710(3) 1.0109(3) 0.9467(3) 0.049(2) Uani 1 1 d D U . . . F2_35 F 0.5339(3) 0.9939(3) 0.9857(2) 0.050(2) Uani 1 1 d D U . . . F3_35 F 0.5051(3) 1.0067(3) 0.9364(3) 0.047(2) Uani 1 1 d D U . . . C3_35 C 0.4450(3) 0.9069(4) 0.9101(3) 0.040(3) Uani 1 1 d D U . . . F4_35 F 0.4394(3) 0.9227(3) 0.9451(2) 0.054(2) Uani 1 1 d D U . . . F5_35 F 0.4223(3) 0.9160(3) 0.8833(3) 0.052(2) Uani 1 1 d D U . . . F6_35 F 0.4212(3) 0.8589(3) 0.8955(3) 0.047(2) Uani 1 1 d D U . . . C4_35 C 0.5049(4) 0.9254(4) 0.8773(3) 0.036(3) Uani 1 1 d D U . . . F7_35 F 0.5473(3) 0.9343(3) 0.8806(3) 0.055(2) Uani 1 1 d D U . . . F8_35 F 0.4999(3) 0.9550(3) 0.8626(3) 0.051(2) Uani 1 1 d D U . . . F9_35 F 0.4717(3) 0.8798(3) 0.8483(2) 0.049(2) Uani 1 1 d D U . . . O1_36 O 0.4694(3) 0.8297(3) 0.9561(3) 0.037(2) Uani 1 1 d D U . . . C1_36 C 0.4579(4) 0.8266(4) 0.9883(3) 0.033(2) Uani 1 1 d D U . . . C2_36 C 0.4540(4) 0.7821(4) 0.9926(3) 0.044(3) Uani 1 1 d D U . . . F1_36 F 0.4137(3) 0.7404(3) 0.9631(2) 0.050(2) Uani 1 1 d D U . . . F2_36 F 0.4904(3) 0.7805(3) 0.9892(3) 0.054(2) Uani 1 1 d D U . . . F3_36 F 0.4530(3) 0.7817(3) 1.0282(2) 0.052(2) Uani 1 1 d D U . . . C3_36 C 0.4962(4) 0.8725(4) 1.0283(3) 0.043(3) Uani 1 1 d D U . . . F4_36 F 0.5352(3) 0.8731(3) 1.0436(2) 0.049(2) Uani 1 1 d D U . . . F5_36 F 0.4799(3) 0.8771(3) 1.0580(3) 0.068(3) Uani 1 1 d D U . . . F6_36 F 0.5113(3) 0.9128(3) 1.0229(3) 0.052(2) Uani 1 1 d D U . . . C4_36 C 0.4086(4) 0.8193(4) 0.9804(3) 0.045(3) Uani 1 1 d D U . . . F7_36 F 0.3885(3) 0.8027(3) 1.0047(3) 0.057(2) Uani 1 1 d D U . . . F8_36 F 0.4127(3) 0.8609(3) 0.9862(3) 0.063(3) Uani 1 1 d D U . . . F9_36 F 0.3786(3) 0.7883(3) 0.9415(2) 0.050(2) Uani 1 1 d D U . . . O1_37 O 0.5661(3) 0.8792(3) 0.9706(2) 0.032(2) Uani 1 1 d D U . . . C1_37 C 0.6145(3) 0.9060(4) 0.9816(3) 0.028(2) Uani 1 1 d D U . . . C2_37 C 0.6362(4) 0.9604(4) 0.9942(3) 0.044(3) Uani 1 1 d D U . . . F1_37 F 0.6839(3) 0.9889(3) 1.0158(3) 0.060(3) Uani 1 1 d D U . . . F2_37 F 0.6158(3) 0.9745(3) 1.0166(3) 0.066(3) Uani 1 1 d D U . . . F3_37 F 0.6283(3) 0.9690(3) 0.9611(3) 0.059(2) Uani 1 1 d D U . . . C3_37 C 0.6274(4) 0.8873(4) 0.9468(3) 0.040(3) Uani 1 1 d D U . . . F4_37 F 0.6007(3) 0.8815(3) 0.9114(2) 0.055(2) Uani 1 1 d D U . . . F5_37 F 0.6172(3) 0.8435(3) 0.9397(3) 0.067(3) Uani 1 1 d D U . . . F6_37 F 0.6731(3) 0.9159(3) 0.9524(3) 0.057(2) Uani 1 1 d D U . . . C4_37 C 0.6367(4) 0.8999(4) 1.0182(3) 0.047(3) Uani 1 1 d D U . . . F7_37 F 0.6117(3) 0.8533(3) 1.0116(3) 0.061(2) Uani 1 1 d D U . . . F8_37 F 0.6817(3) 0.9141(3) 1.0263(3) 0.063(3) Uani 1 1 d D U . . . F9_37 F 0.6358(3) 0.9247(3) 1.0524(2) 0.064(3) Uani 1 1 d D U . . . Al9 Al 0.67213(14) 0.70915(14) 0.86291(12) 0.0270(9) Uani 1 1 d D U . . . O1_38 O 0.6645(4) 0.7461(3) 0.8447(3) 0.057(3) Uani 1 1 d D U . . . C1_38 C 0.6523(4) 0.7579(4) 0.8148(3) 0.043(3) Uani 1 1 d D U . . . C2_38 C 0.6696(4) 0.8118(4) 0.8336(4) 0.059(3) Uani 1 1 d D U . . . F1_38 F 0.7143(4) 0.8396(3) 0.8625(4) 0.108(4) Uani 1 1 d D U . . . F2_38 F 0.6403(4) 0.8170(3) 0.8507(3) 0.078(3) Uani 1 1 d D U . . . F3_38 F 0.6703(3) 0.8291(3) 0.8053(3) 0.059(2) Uani 1 1 d D U . . . C3_38 C 0.5966(4) 0.7261(4) 0.7933(4) 0.057(3) Uani 1 1 d D U . . . F4_38 F 0.5745(4) 0.7212(4) 0.8184(3) 0.083(3) Uani 1 1 d D U . . . F5_38 F 0.5811(3) 0.7449(4) 0.7718(3) 0.079(3) Uani 1 1 d D U . . . F6_38 F 0.5794(3) 0.6803(3) 0.7671(3) 0.068(3) Uani 1 1 d D U . . . C4_38 C 0.6718(4) 0.7479(4) 0.7824(4) 0.064(3) Uani 1 1 d D U . . . F7_38 F 0.7185(3) 0.7829(4) 0.7964(4) 0.099(4) Uani 1 1 d D U . . . F8_38 F 0.6518(4) 0.7483(4) 0.7480(3) 0.076(3) Uani 1 1 d D U . . . F9_38 F 0.6668(4) 0.7053(3) 0.7725(3) 0.079(3) Uani 1 1 d D U . . . O1_39 O 0.6681(4) 0.7189(5) 0.9099(3) 0.029(3) Uani 0.701(5) 1 d D U P I 1 C1_39 C 0.6498(5) 0.7319(5) 0.9362(4) 0.037(2) Uani 0.701(5) 1 d D U P I 1 C2_39 C 0.6400(5) 0.6996(5) 0.9597(4) 0.055(4) Uani 0.701(5) 1 d D U P I 1 F1_39 F 0.6774(5) 0.6973(5) 0.9720(4) 0.063(2) Uani 0.701(5) 1 d D U P I 1 F2_39 F 0.6357(5) 0.7200(5) 0.9939(4) 0.063(2) Uani 0.701(5) 1 d D U P I 1 F3_39 F 0.6007(4) 0.6543(4) 0.9355(4) 0.056(3) Uani 0.701(5) 1 d D U P I 1 C3_39 C 0.6851(5) 0.7862(4) 0.9665(4) 0.048(3) Uani 0.701(5) 1 d D U P I 1 F4_39 F 0.7213(4) 0.7926(5) 0.9949(4) 0.069(4) Uani 0.701(5) 1 d D U P I 1 F5_39 F 0.6639(5) 0.8043(5) 0.9857(4) 0.059(3) Uani 0.701(5) 1 d D U P I 1 F6_39 F 0.7041(4) 0.8140(4) 0.9479(4) 0.049(3) Uani 0.701(5) 1 d D U P I 1 C4_39 C 0.6012(5) 0.7230(5) 0.9133(4) 0.045(3) Uani 0.701(5) 1 d D U P I 1 F7_39 F 0.5752(4) 0.7202(5) 0.9358(4) 0.056(3) Uani 0.701(5) 1 d D U P I 1 F8_39 F 0.6092(4) 0.7591(4) 0.9024(4) 0.055(3) Uani 0.701(5) 1 d D U P I 1 F9_39 F 0.5747(4) 0.6808(4) 0.8787(3) 0.043(3) Uani 0.701(5) 1 d D U P I 1 O1_50 O 0.6519(9) 0.7129(10) 0.9012(6) 0.029(3) Uani 0.299(5) 1 d D U P I 2 C1_50 C 0.6602(7) 0.7402(7) 0.9402(5) 0.037(2) Uani 0.299(5) 1 d D U P I 2 C2_50 C 0.6944(7) 0.7376(9) 0.9712(6) 0.049(5) Uani 0.299(5) 1 d D U P I 2 F1_50 F 0.6807(12) 0.6912(9) 0.9589(9) 0.063(2) Uani 0.299(5) 1 d D U P I 2 F2_50 F 0.6915(9) 0.7519(10) 1.0073(7) 0.058(7) Uani 0.299(5) 1 d D U P I 2 F3_50 F 0.7404(7) 0.7651(10) 0.9772(8) 0.058(7) Uani 0.299(5) 1 d D U P I 2 C3_50 C 0.6849(7) 0.7936(7) 0.9470(7) 0.048(3) Uani 0.299(5) 1 d D U P I 2 F4_50 F 0.6533(8) 0.7954(9) 0.9217(7) 0.055(3) Uani 0.299(5) 1 d D U P I 2 F5_50 F 0.7203(8) 0.8084(9) 0.9334(8) 0.049(3) Uani 0.299(5) 1 d D U P I 2 F6_50 F 0.7020(10) 0.8253(10) 0.9856(6) 0.059(3) Uani 0.299(5) 1 d D U P I 2 C4_50 C 0.6119(7) 0.7194(8) 0.9447(7) 0.045(3) Uani 0.299(5) 1 d D U P I 2 F7_50 F 0.5777(9) 0.7093(11) 0.9117(7) 0.056(3) Uani 0.299(5) 1 d D U P I 2 F8_50 F 0.6130(9) 0.7502(9) 0.9768(7) 0.062(7) Uani 0.299(5) 1 d D U P I 2 F9_50 F 0.5974(10) 0.6766(9) 0.9468(9) 0.056(3) Uani 0.299(5) 1 d D U P I 2 O1_40 O 0.7262(3) 0.7176(4) 0.8697(4) 0.060(3) Uani 1 1 d D U . . . C1_40 C 0.7737(4) 0.7416(4) 0.8841(4) 0.060(3) Uani 1 1 d D U . . . C2_40 C 0.7930(5) 0.7466(5) 0.8506(4) 0.090(4) Uani 1 1 d D U . . . F1_40 F 0.8395(4) 0.7606(5) 0.8640(5) 0.136(5) Uani 1 1 d D U . . . F2_40 F 0.7926(5) 0.7797(5) 0.8396(5) 0.123(4) Uani 1 1 d D U . . . F3_40 F 0.7700(6) 0.7045(5) 0.8187(4) 0.141(5) Uani 1 1 d D U . . . C3_40 C 0.7947(5) 0.7930(5) 0.9167(4) 0.105(5) Uani 1 1 d D U . . . F4_40 F 0.7754(5) 0.8138(4) 0.9026(4) 0.137(5) Uani 1 1 d D U . . . F5_40 F 0.8408(4) 0.8237(4) 0.9283(4) 0.127(5) Uani 1 1 d D U . . . F6_40 F 0.7859(5) 0.7889(5) 0.9507(4) 0.132(5) Uani 1 1 d D U . . . C4_40 C 0.7882(5) 0.7142(5) 0.9034(4) 0.078(4) Uani 1 1 d D U . . . F7_40 F 0.8351(4) 0.7429(4) 0.9275(4) 0.136(5) Uani 1 1 d D U . . . F8_40 F 0.7632(4) 0.6996(4) 0.9262(4) 0.106(4) Uani 1 1 d D U . . . F9_40 F 0.7788(4) 0.6742(4) 0.8740(3) 0.083(3) Uani 1 1 d D U . . . O1_41 O 0.6283(3) 0.6496(3) 0.8266(3) 0.045(2) Uani 1 1 d D U . . . C1_41 C 0.6087(4) 0.6021(4) 0.8135(3) 0.044(3) Uani 1 1 d D U . . . C2_41 C 0.6005(5) 0.5802(5) 0.7687(4) 0.087(4) Uani 1 1 d D U . . . F1_41 F 0.5597(5) 0.5761(4) 0.7473(4) 0.125(4) Uani 1 1 d D U . . . F2_41 F 0.5940(5) 0.5371(4) 0.7562(3) 0.119(5) Uani 1 1 d D U . . . F3_41 F 0.6366(5) 0.6090(4) 0.7603(4) 0.113(4) Uani 1 1 d D U . . . C3_41 C 0.6411(4) 0.5915(4) 0.8385(4) 0.070(4) Uani 1 1 d D U . . . F4_41 F 0.6160(3) 0.5461(3) 0.8353(3) 0.062(3) Uani 1 1 d D U . . . F5_41 F 0.6759(4) 0.5980(5) 0.8225(4) 0.116(4) Uani 1 1 d D U . . . F6_41 F 0.6620(3) 0.6222(3) 0.8779(3) 0.066(3) Uani 1 1 d D U . . . C4_41 C 0.5605(4) 0.5755(5) 0.8176(4) 0.099(4) Uani 1 1 d D U . . . F7_41 F 0.5342(4) 0.5265(4) 0.7929(4) 0.122(4) Uani 1 1 d D U . . . F8_41 F 0.5352(4) 0.5924(5) 0.8054(5) 0.132(5) Uani 1 1 d D U . . . F9_41 F 0.5713(5) 0.5844(5) 0.8576(4) 0.123(4) Uani 1 1 d D U . . . Al10 Al 0.83650(13) 0.79951(14) 1.16702(12) 0.0261(9) Uani 1 1 d D U . . . O1_44 O 0.8627(3) 0.7711(3) 1.1804(3) 0.034(2) Uani 1 1 d D U . . . C1_44 C 0.8685(4) 0.7479(4) 1.2026(3) 0.043(3) Uani 1 1 d D U . . . C2_44 C 0.8558(4) 0.7587(5) 1.2397(3) 0.060(3) Uani 1 1 d D U . . . F1_44 F 0.8073(3) 0.7320(4) 1.2264(4) 0.095(3) Uani 1 1 d D U . . . F2_44 F 0.8676(4) 0.8043(4) 1.2569(3) 0.077(3) Uani 1 1 d D U . . . F3_44 F 0.8699(4) 0.7461(5) 1.2669(3) 0.093(4) Uani 1 1 d D U . . . C3_44 C 0.9225(4) 0.7683(4) 1.2194(4) 0.063(3) Uani 1 1 d D U . . . F4_44 F 0.9486(4) 0.8137(4) 1.2515(3) 0.094(3) Uani 1 1 d D U . . . F5_44 F 0.9300(3) 0.7385(3) 1.2313(3) 0.069(3) Uani 1 1 d D U . . . F6_44 F 0.9419(3) 0.7758(3) 1.1933(3) 0.067(3) Uani 1 1 d D U . . . C4_44 C 0.8394(5) 0.6937(4) 1.1754(4) 0.075(4) Uani 1 1 d D U . . . F7_44 F 0.8328(4) 0.6651(4) 1.1941(4) 0.088(3) Uani 1 1 d D U . . . F8_44 F 0.8632(4) 0.6859(4) 1.1520(3) 0.097(3) Uani 1 1 d D U . . . F9_44 F 0.7966(4) 0.6783(3) 1.1515(4) 0.121(5) Uani 1 1 d D U . . . O1_45 O 0.8442(3) 0.8062(3) 1.1239(3) 0.040(2) Uani 1 1 d D U . . . C1_45 C 0.8452(4) 0.7873(4) 1.0876(3) 0.045(3) Uani 1 1 d D U . . . C2_45 C 0.7968(4) 0.7382(4) 1.0590(4) 0.067(4) Uani 1 1 d D U . . . F1_45 F 0.7827(3) 0.7105(4) 1.0793(3) 0.077(3) Uani 1 1 d D U . . . F2_45 F 0.7635(4) 0.7452(4) 1.0454(3) 0.093(3) Uani 1 1 d D U . . . F3_45 F 0.8002(4) 0.7143(4) 1.0262(3) 0.094(3) Uani 1 1 d D U . . . C3_45 C 0.8545(4) 0.8242(4) 1.0689(4) 0.065(3) Uani 1 1 d D U . . . F4_45 F 0.8268(4) 0.8406(4) 1.0734(3) 0.086(3) Uani 1 1 d D U . . . F5_45 F 0.8448(4) 0.8042(4) 1.0292(3) 0.089(3) Uani 1 1 d D U . . . F6_45 F 0.9009(3) 0.8630(4) 1.0880(3) 0.080(3) Uani 1 1 d D U . . . C4_45 C 0.8860(4) 0.7800(4) 1.0921(3) 0.048(3) Uani 1 1 d D U . . . F7_45 F 0.8728(3) 0.7391(3) 1.0976(3) 0.060(2) Uani 1 1 d D U . . . F8_45 F 0.9257(3) 0.8174(3) 1.1254(3) 0.061(2) Uani 1 1 d D U . . . F9_45 F 0.8992(4) 0.7773(4) 1.0603(3) 0.073(3) Uani 1 1 d D U . . . O1_46 O 0.7779(3) 0.7653(3) 1.1613(3) 0.035(2) Uani 1 1 d D U . . . C1_46 C 0.7364(3) 0.7625(4) 1.1589(3) 0.039(3) Uani 1 1 d D U . . . C2_46 C 0.7467(4) 0.8009(5) 1.1999(4) 0.072(4) Uani 1 1 d D U . . . F1_46 F 0.7668(4) 0.8453(4) 1.1978(4) 0.091(3) Uani 1 1 d D U . . . F2_46 F 0.7759(4) 0.8041(4) 1.2319(3) 0.082(3) Uani 1 1 d D U . . . F3_46 F 0.7061(3) 0.7886(4) 1.2064(3) 0.077(3) Uani 1 1 d D U . . . C3_46 C 0.6983(4) 0.7120(4) 1.1547(4) 0.078(4) Uani 1 1 d D U . . . F4_46 F 0.7102(4) 0.7124(4) 1.1922(3) 0.088(3) Uani 1 1 d D U . . . F5_46 F 0.6550(3) 0.7047(4) 1.1405(4) 0.113(4) Uani 1 1 d D U . . . F6_46 F 0.6971(4) 0.6779(4) 1.1260(3) 0.084(3) Uani 1 1 d D U . . . C4_46 C 0.7185(4) 0.7723(4) 1.1238(4) 0.062(3) Uani 1 1 d D U . . . F7_46 F 0.6889(3) 0.7864(4) 1.1290(3) 0.069(3) Uani 1 1 d D U . . . F8_46 F 0.6963(3) 0.7306(4) 1.0885(3) 0.078(3) Uani 1 1 d D U . . . F9_46 F 0.7559(3) 0.8107(3) 1.1232(3) 0.069(3) Uani 1 1 d D U . . . O1_47 O 0.8618(3) 0.8563(3) 1.2044(3) 0.042(2) Uani 1 1 d D U . . . C1_47 C 0.8986(4) 0.9049(4) 1.2244(3) 0.049(3) Uani 1 1 d D U . . . C2_47 C 0.8941(4) 0.9273(4) 1.2637(3) 0.061(3) Uani 1 1 d D U . . . F1_47 F 0.8848(4) 0.8992(3) 1.2837(3) 0.078(3) Uani 1 1 d D U . . . F2_47 F 0.8584(3) 0.9335(3) 1.2569(3) 0.071(3) Uani 1 1 d D U . . . F3_47 F 0.9336(4) 0.9723(3) 1.2898(3) 0.089(3) Uani 1 1 d D U . . . C3_47 C 0.8954(4) 0.9305(4) 1.1969(4) 0.061(3) Uani 1 1 d D U . . . F4_47 F 0.9106(4) 0.9205(3) 1.1676(3) 0.093(4) Uani 1 1 d D U . . . F5_47 F 0.8507(4) 0.9155(4) 1.1790(4) 0.093(3) Uani 1 1 d D U . . . F6_47 F 0.9218(4) 0.9787(3) 1.2183(3) 0.085(3) Uani 1 1 d D U . . . C4_47 C 0.9473(4) 0.9117(4) 1.2345(4) 0.083(4) Uani 1 1 d D U . . . F7_47 F 0.9466(3) 0.8800(4) 1.2034(3) 0.098(4) Uani 1 1 d D U . . . F8_47 F 0.9570(4) 0.9030(4) 1.2670(4) 0.112(4) Uani 1 1 d D U . . . F9_47 F 0.9835(3) 0.9566(3) 1.2422(4) 0.117(4) Uani 1 1 d D U . . . Al11 Al 0.57063(13) 0.44553(13) 0.94583(12) 0.0278(10) Uani 1 1 d D U . . . O1_51 O 0.5615(3) 0.4127(3) 0.9743(3) 0.040(2) Uani 1 1 d D U . . . C1_51 C 0.5351(4) 0.3901(4) 0.9937(3) 0.044(3) Uani 1 1 d D U . . . C2_51 C 0.4824(4) 0.3495(4) 0.9640(3) 0.050(3) Uani 1 1 d D U . . . F1_51 F 0.4574(3) 0.3682(3) 0.9552(3) 0.061(2) Uani 1 1 d D U . . . F2_51 F 0.4799(3) 0.3243(3) 0.9279(3) 0.052(2) Uani 1 1 d D U . . . F3_51 F 0.4591(3) 0.3181(3) 0.9777(3) 0.060(2) Uani 1 1 d D U . . . C3_51 C 0.5585(4) 0.3674(4) 1.0112(4) 0.060(3) Uani 1 1 d D U . . . F4_51 F 0.5493(3) 0.3285(3) 0.9814(3) 0.056(2) Uani 1 1 d D U . . . F5_51 F 0.5416(4) 0.3522(4) 1.0377(3) 0.079(3) Uani 1 1 d D U . . . F6_51 F 0.6059(3) 0.3985(3) 1.0300(3) 0.077(3) Uani 1 1 d D U . . . C4_51 C 0.5356(4) 0.4269(4) 1.0289(3) 0.052(3) Uani 1 1 d D U . . . F7_51 F 0.5005(3) 0.4049(3) 1.0412(3) 0.067(3) Uani 1 1 d D U . . . F8_51 F 0.5772(3) 0.4542(4) 1.0614(3) 0.072(3) Uani 1 1 d D U . . . F9_51 F 0.5297(3) 0.4575(3) 1.0164(3) 0.068(3) Uani 1 1 d D U . . . O1_52 O 0.5942(3) 0.5066(3) 0.9728(3) 0.048(3) Uani 1 1 d D U . . . C1_52 C 0.6330(4) 0.5525(3) 0.9981(4) 0.050(3) Uani 1 1 d D U . . . C2_52 C 0.6560(4) 0.5555(4) 1.0398(4) 0.069(4) Uani 1 1 d D U . . . F1_52 F 0.6298(3) 0.5564(4) 1.0623(3) 0.084(3) Uani 1 1 d D U . . . F2_52 F 0.6583(3) 0.5167(3) 1.0343(3) 0.086(3) Uani 1 1 d D U . . . F3_52 F 0.7011(3) 0.5973(4) 1.0609(4) 0.099(4) Uani 1 1 d D U . . . C3_52 C 0.6691(4) 0.5684(4) 0.9782(4) 0.080(4) Uani 1 1 d D U . . . F4_52 F 0.6954(3) 0.5500(3) 0.9821(4) 0.093(3) Uani 1 1 d D U . . . F5_52 F 0.6999(4) 0.6171(3) 0.9942(4) 0.105(4) Uani 1 1 d D U . . . F6_52 F 0.6462(4) 0.5532(3) 0.9376(3) 0.087(3) Uani 1 1 d D U . . . C4_52 C 0.6153(4) 0.5862(4) 1.0044(4) 0.060(3) Uani 1 1 d D U . . . F7_52 F 0.6487(3) 0.6300(3) 1.0360(3) 0.080(3) Uani 1 1 d D U . . . F8_52 F 0.6070(4) 0.5939(4) 0.9704(3) 0.091(3) Uani 1 1 d D U . . . F9_52 F 0.5748(3) 0.5667(3) 1.0106(3) 0.070(3) Uani 1 1 d D U . . . O1_53 O 0.6098(3) 0.4419(3) 0.9257(3) 0.051(3) Uani 1 1 d D U . . . C1_53 C 0.6242(4) 0.4140(4) 0.9084(3) 0.047(3) Uani 1 1 d D U . . . C2_53 C 0.5799(4) 0.3634(4) 0.8752(4) 0.061(3) Uani 1 1 d D U . . . F1_53 F 0.5607(4) 0.3668(4) 0.8416(3) 0.080(3) Uani 1 1 d D U . . . F2_53 F 0.5445(3) 0.3445(3) 0.8884(3) 0.062(2) Uani 1 1 d D U . . . F3_53 F 0.5898(3) 0.3313(3) 0.8622(3) 0.080(3) Uani 1 1 d D U . . . C3_53 C 0.6533(4) 0.4080(4) 0.9409(4) 0.054(3) Uani 1 1 d D U . . . F4_53 F 0.6232(3) 0.3739(3) 0.9508(3) 0.073(3) Uani 1 1 d D U . . . F5_53 F 0.6785(3) 0.3932(4) 0.9265(3) 0.072(3) Uani 1 1 d D U . . . F6_53 F 0.6827(3) 0.4500(3) 0.9747(3) 0.069(3) Uani 1 1 d D U . . . C4_53 C 0.6555(4) 0.4403(4) 0.8873(3) 0.050(3) Uani 1 1 d D U . . . F7_53 F 0.6611(3) 0.4107(3) 0.8598(3) 0.062(2) Uani 1 1 d D U . . . F8_53 F 0.6996(3) 0.4778(3) 0.9155(3) 0.057(2) Uani 1 1 d D U . . . F9_53 F 0.6383(3) 0.4589(3) 0.8678(3) 0.066(3) Uani 1 1 d D U . . . O1_54 O 0.5164(3) 0.4190(3) 0.9068(3) 0.035(2) Uani 1 1 d D U . . . C1_54 C 0.4869(4) 0.4247(4) 0.8823(3) 0.040(3) Uani 1 1 d D U . . . C2_54 C 0.4589(4) 0.4383(4) 0.9045(3) 0.045(3) Uani 1 1 d D U . . . F1_54 F 0.4410(3) 0.4598(3) 0.8887(3) 0.057(2) Uani 1 1 d D U . . . F2_54 F 0.4223(3) 0.3988(3) 0.9040(3) 0.060(2) Uani 1 1 d D U . . . F3_54 F 0.4876(3) 0.4703(3) 0.9433(2) 0.058(2) Uani 1 1 d D U . . . C3_54 C 0.5146(4) 0.4649(4) 0.8693(4) 0.054(3) Uani 1 1 d D U . . . F4_54 F 0.5359(3) 0.5104(3) 0.8990(3) 0.068(3) Uani 1 1 d D U . . . F5_54 F 0.4869(3) 0.4618(3) 0.8363(3) 0.064(3) Uani 1 1 d D U . . . F6_54 F 0.5496(3) 0.4635(4) 0.8606(3) 0.073(3) Uani 1 1 d D U . . . C4_54 C 0.4508(4) 0.3764(4) 0.8431(3) 0.049(3) Uani 1 1 d D U . . . F7_54 F 0.4127(3) 0.3745(3) 0.8229(3) 0.059(2) Uani 1 1 d D U . . . F8_54 F 0.4733(3) 0.3711(4) 0.8183(3) 0.075(3) Uani 1 1 d D U . . . F9_54 F 0.4347(3) 0.3392(3) 0.8524(3) 0.055(2) Uani 1 1 d D U . . . Al12 Al 0.35007(13) -0.19478(14) 0.14236(12) 0.0220(9) Uani 1 1 d D U . . . O1_55 O 0.3150(3) -0.2519(3) 0.1016(3) 0.036(2) Uani 1 1 d D U . . . F1_55 F 0.2479(3) -0.2572(3) 0.0466(3) 0.064(3) Uani 1 1 d D U . . . C2_55 C 0.2777(4) -0.2653(4) 0.0340(3) 0.053(3) Uani 1 1 d D U . . . F2_55 F 0.3096(3) -0.2241(3) 0.0336(2) 0.052(2) Uani 1 1 d D U . . . C3_55 C 0.3455(4) -0.2745(4) 0.0546(3) 0.039(3) Uani 1 1 d D U . . . F3_55 F 0.2524(4) -0.2997(3) -0.0044(3) 0.079(3) Uani 1 1 d D U . . . C4_55 C 0.2645(4) -0.3336(4) 0.0523(3) 0.044(3) Uani 1 1 d D U . . . F4_55 F 0.3826(3) -0.2271(3) 0.0719(2) 0.044(2) Uani 1 1 d D U . . . F5_55 F 0.3372(3) -0.2926(3) 0.0146(2) 0.065(3) Uani 1 1 d D U . . . F6_55 F 0.3608(3) -0.2964(3) 0.0717(3) 0.056(2) Uani 1 1 d D U . . . F7_55 F 0.2211(3) -0.3427(3) 0.0481(3) 0.063(3) Uani 1 1 d D U . . . F8_55 F 0.2593(3) -0.3649(3) 0.0173(3) 0.063(3) Uani 1 1 d D U . . . F9_55 F 0.2770(3) -0.3453(3) 0.0816(3) 0.051(2) Uani 1 1 d D U . . . C1_55 C 0.3012(3) -0.2805(3) 0.0620(3) 0.031(2) Uani 1 1 d D U . . . O1_56 O 0.3493(3) -0.1542(3) 0.1249(3) 0.036(2) Uani 1 1 d D U . . . C1_56 C 0.3697(4) -0.1093(4) 0.1271(3) 0.029(2) Uani 1 1 d D U . . . C2_56 C 0.3297(4) -0.1026(4) 0.1119(4) 0.051(3) Uani 1 1 d D U . . . F1_56 F 0.3139(3) -0.0933(3) 0.1421(3) 0.073(3) Uani 1 1 d D U . . . F2_56 F 0.3434(3) -0.0656(3) 0.1015(3) 0.069(3) Uani 1 1 d D U . . . F3_56 F 0.2921(3) -0.1422(3) 0.0800(3) 0.063(3) Uani 1 1 d D U . . . C3_56 C 0.4034(4) -0.0694(4) 0.1718(3) 0.063(3) Uani 1 1 d D U . . . F4_56 F 0.3841(4) -0.0844(3) 0.1976(3) 0.068(3) Uani 1 1 d D U . . . F5_56 F 0.4099(4) -0.0268(3) 0.1787(3) 0.071(3) Uani 1 1 d D U . . . F6_56 F 0.4468(3) -0.0630(3) 0.1819(3) 0.075(3) Uani 1 1 d D U . . . C4_56 C 0.4003(4) -0.1011(4) 0.1016(4) 0.065(3) Uani 1 1 d D U . . . F7_56 F 0.4309(3) -0.0540(3) 0.1110(3) 0.074(3) Uani 1 1 d D U . . . F8_56 F 0.4248(3) -0.1204(3) 0.1051(3) 0.067(3) Uani 1 1 d D U . . . F9_56 F 0.3703(4) -0.1235(4) 0.0617(3) 0.094(3) Uani 1 1 d D U . . . O1_57 O 0.4085(3) -0.1754(3) 0.1643(3) 0.033(2) Uani 1 1 d D U . . . C1_57 C 0.4427(3) -0.1737(4) 0.1908(3) 0.028(2) Uani 1 1 d D U . . . C2_57 C 0.4716(4) -0.1255(4) 0.2296(3) 0.039(3) Uani 1 1 d D U . . . F1_57 F 0.4430(3) -0.1163(3) 0.2434(3) 0.050(2) Uani 1 1 d D U . . . F2_57 F 0.5024(3) -0.0889(3) 0.2223(3) 0.059(2) Uani 1 1 d D U . . . F3_57 F 0.4977(3) -0.1269(3) 0.2608(3) 0.063(3) Uani 1 1 d D U . . . C3_57 C 0.4776(3) -0.1747(4) 0.1706(3) 0.039(3) Uani 1 1 d D U . . . F4_57 F 0.4868(2) -0.1475(3) 0.1496(2) 0.0382(19) Uani 1 1 d D U . . . F5_57 F 0.5213(3) -0.1564(3) 0.1982(3) 0.060(2) Uani 1 1 d D U . . . F6_57 F 0.4588(3) -0.2206(3) 0.1442(3) 0.059(2) Uani 1 1 d D U . . . C4_57 C 0.4218(4) -0.2169(4) 0.2016(3) 0.048(3) Uani 1 1 d D U . . . F7_57 F 0.4542(3) -0.2254(3) 0.2159(3) 0.063(3) Uani 1 1 d D U . . . F8_57 F 0.4043(3) -0.2084(3) 0.2309(2) 0.048(2) Uani 1 1 d D U . . . F9_57 F 0.3851(3) -0.2589(3) 0.1679(3) 0.056(2) Uani 1 1 d D U . . . O1_58 O 0.3272(3) -0.1990(3) 0.1795(3) 0.035(2) Uani 1 1 d D U . . . C1_58 C 0.2887(4) -0.2145(4) 0.1890(3) 0.033(2) Uani 1 1 d D U . . . C2_58 C 0.2605(4) -0.1938(5) 0.1757(4) 0.054(3) Uani 1 1 d D U . . . F1_58 F 0.2551(3) -0.1970(4) 0.1379(3) 0.067(3) Uani 1 1 d D U . . . F2_58 F 0.2842(4) -0.1469(4) 0.2008(3) 0.081(3) Uani 1 1 d D U . . . F3_58 F 0.2161(3) -0.2171(4) 0.1764(3) 0.083(3) Uani 1 1 d D U . . . C3_58 C 0.3061(4) -0.1980(4) 0.2355(3) 0.041(3) Uani 1 1 d D U . . . F4_58 F 0.3460(3) -0.1523(3) 0.2551(3) 0.062(3) Uani 1 1 d D U . . . F5_58 F 0.2746(3) -0.1985(4) 0.2512(3) 0.060(3) Uani 1 1 d D U . . . F6_58 F 0.3180(3) -0.2257(3) 0.2457(2) 0.041(2) Uani 1 1 d D U . . . C4_58 C 0.2545(4) -0.2712(4) 0.1672(3) 0.054(3) Uani 1 1 d D U . . . F7_58 F 0.2285(3) -0.2872(3) 0.1274(3) 0.071(3) Uani 1 1 d D U . . . F8_58 F 0.2799(3) -0.2904(3) 0.1674(3) 0.062(2) Uani 1 1 d D U . . . F9_58 F 0.2242(4) -0.2899(4) 0.1844(3) 0.086(3) Uani 1 1 d D U . . . Al13 Al 0.50960(13) 0.14626(14) 0.56662(12) 0.0260(9) Uani 1 1 d D U . . . O1_59 O 0.4497(3) 0.1197(3) 0.5397(3) 0.032(2) Uani 1 1 d D U . . . C1_59 C 0.4063(3) 0.0769(4) 0.5126(3) 0.045(3) Uani 1 1 d D U . . . C2_59 C 0.3696(4) 0.0893(4) 0.5034(4) 0.055(3) Uani 1 1 d D U . . . F1_59 F 0.3547(3) 0.0955(3) 0.5343(3) 0.063(2) Uani 1 1 d D U . . . F2_59 F 0.3880(3) 0.1302(3) 0.4987(3) 0.060(2) Uani 1 1 d D U . . . F3_59 F 0.3304(3) 0.0544(3) 0.4686(3) 0.072(3) Uani 1 1 d D U . . . C3_59 C 0.4115(4) 0.0559(4) 0.4725(3) 0.050(3) Uani 1 1 d D U . . . F4_59 F 0.4146(3) 0.0825(3) 0.4511(3) 0.072(3) Uani 1 1 d D U . . . F5_59 F 0.3745(3) 0.0104(3) 0.4487(3) 0.077(3) Uani 1 1 d D U . . . F6_59 F 0.4515(3) 0.0570(3) 0.4804(3) 0.060(2) Uani 1 1 d D U . . . C4_59 C 0.3898(4) 0.0394(4) 0.5303(3) 0.050(3) Uani 1 1 d D U . . . F7_59 F 0.3979(3) 0.0611(3) 0.5698(3) 0.053(2) Uani 1 1 d D U . . . F8_59 F 0.3429(3) 0.0044(3) 0.5099(3) 0.063(3) Uani 1 1 d D U . . . F9_59 F 0.4137(3) 0.0186(3) 0.5285(3) 0.066(3) Uani 1 1 d D U . . . O1_60 O 0.5451(3) 0.1534(3) 0.5389(3) 0.040(2) Uani 1 1 d D U . . . C1_60 C 0.5695(4) 0.1777(4) 0.5199(3) 0.039(3) Uani 1 1 d D U . . . C2_60 C 0.5582(4) 0.2141(4) 0.5145(3) 0.039(3) Uani 1 1 d D U . . . F1_60 F 0.5823(3) 0.2553(3) 0.5488(2) 0.049(2) Uani 1 1 d D U . . . F2_60 F 0.5110(3) 0.1942(3) 0.5055(2) 0.052(2) Uani 1 1 d D U . . . F3_60 F 0.5675(3) 0.2256(3) 0.4845(3) 0.058(2) Uani 1 1 d D U . . . C3_60 C 0.5568(4) 0.1412(4) 0.4771(3) 0.053(3) Uani 1 1 d D U . . . F4_60 F 0.5135(3) 0.1244(3) 0.4510(3) 0.072(3) Uani 1 1 d D U . . . F5_60 F 0.5883(3) 0.1603(3) 0.4608(3) 0.071(3) Uani 1 1 d D U . . . F6_60 F 0.5550(3) 0.1027(3) 0.4788(3) 0.065(3) Uani 1 1 d D U . . . C4_60 C 0.6248(3) 0.2065(4) 0.5454(3) 0.044(3) Uani 1 1 d D U . . . F7_60 F 0.6510(3) 0.2390(3) 0.5331(3) 0.059(2) Uani 1 1 d D U . . . F8_60 F 0.6384(3) 0.1761(3) 0.5416(3) 0.059(2) Uani 1 1 d D U . . . F9_60 F 0.6353(3) 0.2296(3) 0.5847(2) 0.053(2) Uani 1 1 d D U . . . O1_61 O 0.5332(3) 0.2052(3) 0.6012(3) 0.040(2) Uani 1 1 d D U . . . C1_61 C 0.5266(4) 0.2350(4) 0.6280(3) 0.042(3) Uani 1 1 d D U . . . C2_61 C 0.5719(4) 0.2872(4) 0.6452(3) 0.046(3) Uani 1 1 d D U . . . F1_61 F 0.5719(3) 0.3034(3) 0.6162(2) 0.047(2) Uani 1 1 d D U . . . F2_61 F 0.6123(3) 0.2891(3) 0.6560(3) 0.053(2) Uani 1 1 d D U . . . F3_61 F 0.5744(3) 0.3190(3) 0.6772(3) 0.055(2) Uani 1 1 d D U . . . C3_61 C 0.5205(4) 0.2212(4) 0.6633(3) 0.042(3) Uani 1 1 d D U . . . F4_61 F 0.5619(3) 0.2343(3) 0.6894(3) 0.052(2) Uani 1 1 d D U . . . F5_61 F 0.5038(3) 0.2430(3) 0.6853(3) 0.061(2) Uani 1 1 d D U . . . F6_61 F 0.4895(3) 0.1729(3) 0.6496(3) 0.055(2) Uani 1 1 d D U . . . C4_61 C 0.4822(4) 0.2332(4) 0.6057(3) 0.049(3) Uani 1 1 d D U . . . F7_61 F 0.4847(3) 0.2732(3) 0.6273(3) 0.055(2) Uani 1 1 d D U . . . F8_61 F 0.4415(3) 0.1940(3) 0.6012(3) 0.057(2) Uani 1 1 d D U . . . F9_61 F 0.4798(3) 0.2313(3) 0.5693(3) 0.054(2) Uani 1 1 d D U . . . O1_62 O 0.5130(3) 0.1107(3) 0.5893(3) 0.038(2) Uani 1 1 d D U . . . C1_62 C 0.5390(4) 0.0985(4) 0.6099(3) 0.042(3) Uani 1 1 d D U . . . C2_62 C 0.5933(4) 0.1382(4) 0.6270(4) 0.052(3) Uani 1 1 d D U . . . F1_62 F 0.6193(3) 0.1354(3) 0.6571(3) 0.049(2) Uani 1 1 d D U . . . F2_62 F 0.6089(3) 0.1324(4) 0.5959(3) 0.074(3) Uani 1 1 d D U . . . F3_62 F 0.6037(3) 0.1831(3) 0.6407(3) 0.051(2) Uani 1 1 d D U . . . C3_62 C 0.5253(4) 0.0932(4) 0.6462(3) 0.051(3) Uani 1 1 d D U . . . F4_62 F 0.5487(4) 0.1386(3) 0.6774(3) 0.070(3) Uani 1 1 d D U . . . F5_62 F 0.5366(3) 0.0662(3) 0.6592(3) 0.066(3) Uani 1 1 d D U . . . F6_62 F 0.4786(3) 0.0714(3) 0.6360(3) 0.050(2) Uani 1 1 d D U . . . C4_62 C 0.5280(4) 0.0498(4) 0.5806(4) 0.056(3) Uani 1 1 d D U . . . F7_62 F 0.5616(3) 0.0426(3) 0.5944(3) 0.062(3) Uani 1 1 d D U . . . F8_62 F 0.4843(3) 0.0128(3) 0.5761(3) 0.069(3) Uani 1 1 d D U . . . F9_62 F 0.5255(3) 0.0483(3) 0.5434(3) 0.062(2) Uani 1 1 d D U . . . Al14 Al 0.62842(13) 0.16714(13) 0.33069(11) 0.0205(9) Uani 1 1 d D U . . . O1_63 O 0.6416(3) 0.1488(3) 0.2889(2) 0.031(2) Uani 1 1 d D U . . . C1_63 C 0.6664(4) 0.1634(4) 0.2657(3) 0.033(2) Uani 1 1 d D U . . . C2_63 C 0.6543(4) 0.1941(4) 0.2493(3) 0.046(3) Uani 1 1 d D U . . . F1_63 F 0.6819(3) 0.2149(3) 0.2314(3) 0.068(3) Uani 1 1 d D U . . . F2_63 F 0.6575(4) 0.2283(3) 0.2795(3) 0.071(3) Uani 1 1 d D U . . . F3_63 F 0.6087(3) 0.1672(4) 0.2223(3) 0.075(3) Uani 1 1 d D U . . . C3_63 C 0.6497(4) 0.1170(4) 0.2287(3) 0.043(3) Uani 1 1 d D U . . . F4_63 F 0.6016(3) 0.0869(3) 0.2113(3) 0.073(3) Uani 1 1 d D U . . . F5_63 F 0.6653(4) 0.0923(3) 0.2407(3) 0.074(3) Uani 1 1 d D U . . . F6_63 F 0.6648(3) 0.1255(3) 0.1998(3) 0.070(3) Uani 1 1 d D U . . . C4_63 C 0.7210(4) 0.1929(4) 0.2898(3) 0.049(3) Uani 1 1 d D U . . . F7_63 F 0.7376(3) 0.2384(3) 0.3151(3) 0.071(3) Uani 1 1 d D U . . . F8_63 F 0.7309(3) 0.1729(4) 0.3120(4) 0.093(4) Uani 1 1 d D U . . . F9_63 F 0.7455(3) 0.1976(3) 0.2660(3) 0.062(3) Uani 1 1 d D U . . . O1_64 O 0.6804(3) 0.2184(3) 0.3687(2) 0.0262(19) Uani 1 1 d D U . . . C1_64 C 0.7027(3) 0.2583(3) 0.4054(3) 0.030(2) Uani 1 1 d D U . . . C2_64 C 0.6850(4) 0.2437(4) 0.4373(3) 0.048(3) Uani 1 1 d D U . . . F1_64 F 0.7027(4) 0.2209(3) 0.4501(3) 0.069(3) Uani 1 1 d D U . . . F2_64 F 0.6365(3) 0.2120(3) 0.4203(2) 0.056(2) Uani 1 1 d D U . . . F3_64 F 0.6949(3) 0.2812(3) 0.4695(2) 0.064(3) Uani 1 1 d D U . . . C3_64 C 0.6924(4) 0.2949(3) 0.3994(3) 0.032(3) Uani 1 1 d D U . . . F4_64 F 0.7242(3) 0.3399(3) 0.4299(2) 0.045(2) Uani 1 1 d D U . . . F5_64 F 0.6945(3) 0.2983(3) 0.3646(2) 0.044(2) Uani 1 1 d D U . . . F6_64 F 0.6485(3) 0.2817(3) 0.3971(2) 0.045(2) Uani 1 1 d D U . . . C4_64 C 0.7574(3) 0.2823(4) 0.4197(3) 0.044(3) Uani 1 1 d D U . . . F7_64 F 0.7817(3) 0.3136(3) 0.4593(2) 0.053(2) Uani 1 1 d D U . . . F8_64 F 0.7756(3) 0.3053(3) 0.3977(3) 0.049(2) Uani 1 1 d D U . . . F9_64 F 0.7661(3) 0.2480(3) 0.4148(3) 0.059(3) Uani 1 1 d D U . . . O1_65 O 0.6038(3) 0.1183(3) 0.3423(3) 0.025(2) Uani 1 1 d D U . . . C1_65 C 0.6041(3) 0.0803(3) 0.3452(3) 0.027(2) Uani 1 1 d D U . . . C2_65 C 0.6547(3) 0.0905(4) 0.3535(3) 0.041(3) Uani 1 1 d D U . . . F1_65 F 0.6893(3) 0.1384(3) 0.3789(3) 0.059(3) Uani 1 1 d D U . . . F2_65 F 0.6632(3) 0.0810(3) 0.3194(3) 0.056(2) Uani 1 1 d D U . . . F3_65 F 0.6626(3) 0.0649(3) 0.3714(3) 0.045(2) Uani 1 1 d D U . . . C3_65 C 0.5674(3) 0.0330(3) 0.3060(3) 0.035(3) Uani 1 1 d D U . . . F5_65 F 0.5732(3) -0.0025(3) 0.3049(3) 0.051(2) Uani 1 1 d D U . . . F6_65 F 0.5222(3) 0.0162(3) 0.3023(3) 0.051(2) Uani 1 1 d D U . . . F7_65 F 0.6272(3) 0.1092(3) 0.4173(3) 0.065(3) Uani 1 1 d D U . . . C4_65 C 0.5914(4) 0.0741(4) 0.3819(3) 0.042(3) Uani 1 1 d D U . . . F8_65 F 0.5808(3) 0.0318(3) 0.3825(3) 0.061(2) Uani 1 1 d D U . . . F9_65 F 0.5530(3) 0.0752(3) 0.3810(3) 0.054(2) Uani 1 1 d D U . . . F4_65 F 0.5709(3) 0.0406(3) 0.2728(2) 0.050(2) Uani 1 1 d D U . . . O1_66 O 0.5871(3) 0.1808(3) 0.3195(3) 0.030(2) Uani 1 1 d D U . . . C1_66 C 0.5409(3) 0.1657(4) 0.3021(3) 0.033(2) Uani 1 1 d D U . . . C2_66 C 0.5123(3) 0.1190(4) 0.2620(3) 0.035(3) Uani 1 1 d D U . . . F1_66 F 0.5201(3) 0.1279(3) 0.2306(3) 0.057(2) Uani 1 1 d D U . . . F2_66 F 0.5223(3) 0.0880(3) 0.2648(3) 0.061(3) Uani 1 1 d D U . . . F3_66 F 0.4640(2) 0.0953(3) 0.2512(3) 0.049(2) Uani 1 1 d D U . . . C3_66 C 0.5161(4) 0.1563(4) 0.3321(3) 0.052(3) Uani 1 1 d D U . . . F4_66 F 0.5055(3) 0.1144(3) 0.3339(3) 0.062(2) Uani 1 1 d D U . . . F5_66 F 0.4751(3) 0.1530(4) 0.3228(3) 0.069(3) Uani 1 1 d D U . . . F6_66 F 0.5454(3) 0.1910(3) 0.3705(3) 0.074(3) Uani 1 1 d D U . . . C4_66 C 0.5405(4) 0.2066(4) 0.2941(4) 0.050(3) Uani 1 1 d D U . . . F7_66 F 0.4972(3) 0.1917(3) 0.2692(3) 0.053(2) Uani 1 1 d D U . . . F8_66 F 0.5533(3) 0.2430(3) 0.3287(3) 0.068(3) Uani 1 1 d D U . . . F9_66 F 0.5713(3) 0.2250(3) 0.2776(3) 0.068(3) Uani 1 1 d D U . . . Al15 Al 0.00504(13) -0.62755(13) 0.43480(11) 0.0201(9) Uani 1 1 d D U . . . O1_67 O -0.0038(3) -0.6670(3) 0.3889(2) 0.027(2) Uani 1 1 d D U . . . C1_67 C -0.0158(3) -0.7117(4) 0.3644(3) 0.028(2) Uani 1 1 d D U . . . C2_67 C -0.0615(3) -0.7531(3) 0.3651(3) 0.031(3) Uani 1 1 d D U . . . F1_67 F -0.0943(2) -0.7436(3) 0.3637(2) 0.0335(18) Uani 1 1 d D U . . . F2_67 F -0.0517(3) -0.7594(3) 0.3989(2) 0.0358(19) Uani 1 1 d D U . . . F3_67 F -0.0828(3) -0.7964(2) 0.3329(2) 0.0342(19) Uani 1 1 d D U . . . C3_67 C 0.0260(3) -0.7164(4) 0.3789(3) 0.034(3) Uani 1 1 d D U . . . F4_67 F 0.0435(3) -0.7010(3) 0.4191(2) 0.043(2) Uani 1 1 d D U . . . F5_67 F 0.0126(3) -0.7627(3) 0.3625(2) 0.042(2) Uani 1 1 d D U . . . F6_67 F 0.0622(2) -0.6893(3) 0.3690(2) 0.0381(19) Uani 1 1 d D U . . . C4_67 C -0.0254(4) -0.7168(4) 0.3204(3) 0.032(3) Uani 1 1 d D U . . . F7_67 F -0.0692(3) -0.7274(3) 0.3025(2) 0.043(2) Uani 1 1 d D U . . . F8_67 F -0.0232(3) -0.7516(3) 0.2961(2) 0.039(2) Uani 1 1 d D U . . . F9_67 F 0.0062(2) -0.6754(2) 0.3194(2) 0.0331(18) Uani 1 1 d D U . . . O1_68 O -0.0317(3) -0.6630(3) 0.4534(2) 0.027(2) Uani 1 1 d D U . . . C1_68 C -0.0460(3) -0.6655(4) 0.4848(3) 0.030(2) Uani 1 1 d D U . . . C2_68 C -0.0099(4) -0.6185(4) 0.5245(3) 0.040(3) Uani 1 1 d D U . . . F1_68 F 0.0043(3) -0.5790(3) 0.5172(2) 0.045(2) Uani 1 1 d D U . . . F2_68 F 0.0302(3) -0.6149(3) 0.5416(2) 0.045(2) Uani 1 1 d D U . . . F3_68 F -0.0283(3) -0.6135(3) 0.5529(3) 0.055(2) Uani 1 1 d D U . . . C3_68 C -0.0504(4) -0.7089(4) 0.4921(3) 0.035(3) Uani 1 1 d D U . . . F4_68 F -0.0129(3) -0.7101(3) 0.4898(2) 0.039(2) Uani 1 1 d D U . . . F5_68 F -0.0513(3) -0.7059(3) 0.5284(2) 0.043(2) Uani 1 1 d D U . . . F6_68 F -0.0896(3) -0.7514(2) 0.4631(2) 0.0371(19) Uani 1 1 d D U . . . C4_68 C -0.0958(4) -0.6741(4) 0.4730(3) 0.043(3) Uani 1 1 d D U . . . F7_68 F -0.1182(3) -0.6894(3) 0.4971(3) 0.047(2) Uani 1 1 d D U . . . F8_68 F -0.1247(3) -0.7073(3) 0.4343(2) 0.044(2) Uani 1 1 d D U . . . F9_68 F -0.0924(3) -0.6334(3) 0.4760(3) 0.050(2) Uani 1 1 d D U . . . O1_69 O 0.0636(3) -0.5946(3) 0.4695(2) 0.030(2) Uani 1 1 d D U . . . C1_69 C 0.1105(3) -0.5578(4) 0.4843(3) 0.038(3) Uani 1 1 d D U . . . C2_69 C 0.1389(4) -0.5615(4) 0.5194(4) 0.065(4) Uani 1 1 d D U . . . F1_69 F 0.1225(3) -0.6081(3) 0.5103(3) 0.088(3) Uani 1 1 d D U . . . F2_69 F 0.1311(4) -0.5453(4) 0.5533(3) 0.106(4) Uani 1 1 d D U . . . F3_69 F 0.1860(3) -0.5355(4) 0.5292(3) 0.077(3) Uani 1 1 d D U . . . C3_69 C 0.1179(4) -0.5080(4) 0.5002(4) 0.066(4) Uani 1 1 d D U . . . F4_69 F 0.0912(4) -0.5060(4) 0.5200(4) 0.098(4) Uani 1 1 d D U . . . F5_69 F 0.1639(3) -0.4712(3) 0.5248(3) 0.068(3) Uani 1 1 d D U . . . F6_69 F 0.1051(4) -0.4988(4) 0.4680(3) 0.090(3) Uani 1 1 d D U . . . C4_69 C 0.1303(4) -0.5611(4) 0.4505(4) 0.065(4) Uani 1 1 d D U . . . F7_69 F 0.1725(3) -0.5200(3) 0.4603(3) 0.061(3) Uani 1 1 d D U . . . F8_69 F 0.0997(3) -0.5722(3) 0.4156(3) 0.074(3) Uani 1 1 d D U . . . F9_69 F 0.1368(4) -0.5979(3) 0.4442(4) 0.093(3) Uani 1 1 d D U . . . O1_70 O -0.0066(3) -0.5874(3) 0.4258(3) 0.035(2) Uani 1 1 d D U . . . C1_70 C -0.0328(4) -0.5803(4) 0.3994(3) 0.041(3) Uani 1 1 d D U . . . C2_70 C -0.0262(4) -0.5323(4) 0.4232(3) 0.061(3) Uani 1 1 d D U . . . F1_70 F -0.0241(4) -0.5238(4) 0.4596(3) 0.089(3) Uani 1 1 d D U . . . F2_70 F 0.0191(4) -0.4949(4) 0.4294(4) 0.112(4) Uani 1 1 d D U . . . F3_70 F -0.0555(3) -0.5244(3) 0.4028(2) 0.045(2) Uani 1 1 d D U . . . C3_70 C -0.0188(4) -0.5804(5) 0.3630(4) 0.069(3) Uani 1 1 d D U . . . F4_70 F 0.0273(3) -0.5618(4) 0.3729(3) 0.079(3) Uani 1 1 d D U . . . F5_70 F -0.0264(4) -0.5544(3) 0.3454(3) 0.061(3) Uani 1 1 d D U . . . F6_70 F -0.0447(4) -0.6299(4) 0.3353(3) 0.085(3) Uani 1 1 d D U . . . C4_70 C -0.0873(4) -0.6200(4) 0.3825(4) 0.064(3) Uani 1 1 d D U . . . F7_70 F -0.1109(3) -0.6227(3) 0.3474(2) 0.051(2) Uani 1 1 d D U . . . F8_70 F -0.1059(4) -0.6100(5) 0.4108(3) 0.100(4) Uani 1 1 d D U . . . F9_70 F -0.0966(3) -0.6630(3) 0.3760(3) 0.051(2) Uani 1 1 d D U . . . Al16 Al 0.43305(13) 0.57106(14) 0.55117(12) 0.0305(10) Uani 1 1 d D U . . . O1_71 O 0.3841(3) 0.5693(4) 0.5579(3) 0.055(3) Uani 1 1 d D U . . . C1_71 C 0.3588(4) 0.5875(4) 0.5632(3) 0.048(3) Uani 1 1 d D U . . . C2_71 C 0.3736(4) 0.6171(4) 0.6094(3) 0.056(3) Uani 1 1 d D U . . . F1_71 F 0.4224(3) 0.6474(3) 0.6282(3) 0.072(3) Uani 1 1 d D U . . . F2_71 F 0.3578(3) 0.5882(3) 0.6288(3) 0.057(2) Uani 1 1 d D U . . . F3_71 F 0.3562(3) 0.6445(3) 0.6153(3) 0.066(3) Uani 1 1 d D U . . . C3_71 C 0.3049(4) 0.5451(4) 0.5457(4) 0.056(3) Uani 1 1 d D U . . . F4_71 F 0.2991(3) 0.5110(3) 0.5584(3) 0.070(3) Uani 1 1 d D U . . . F5_71 F 0.2776(3) 0.5589(3) 0.5572(3) 0.074(3) Uani 1 1 d D U . . . F6_71 F 0.2860(3) 0.5235(3) 0.5048(3) 0.070(3) Uani 1 1 d D U . . . C4_71 C 0.3629(4) 0.6196(4) 0.5408(4) 0.052(3) Uani 1 1 d D U . . . F7_71 F 0.3622(3) 0.5992(3) 0.5033(3) 0.065(2) Uani 1 1 d D U . . . F8_71 F 0.3284(3) 0.6266(4) 0.5342(3) 0.072(3) Uani 1 1 d D U . . . F9_71 F 0.4047(3) 0.6635(3) 0.5612(3) 0.077(3) Uani 1 1 d D U . . . O1_72 O 0.4559(3) 0.6108(3) 0.5295(3) 0.042(2) Uani 1 1 d D U . . . C1_72 C 0.4945(4) 0.6419(4) 0.5242(3) 0.046(3) Uani 1 1 d D U . . . C2_72 C 0.5200(4) 0.6183(4) 0.5102(4) 0.058(3) Uani 1 1 d D U . . . F1_72 F 0.4950(3) 0.5848(4) 0.4712(3) 0.074(3) Uani 1 1 d D U . . . F2_72 F 0.5643(3) 0.6504(3) 0.5146(3) 0.068(3) Uani 1 1 d D U . . . F3_72 F 0.5234(3) 0.5946(3) 0.5324(3) 0.066(3) Uani 1 1 d D U . . . C3_72 C 0.4767(4) 0.6560(4) 0.4916(3) 0.056(3) Uani 1 1 d D U . . . F4_72 F 0.4365(3) 0.6161(3) 0.4593(2) 0.054(2) Uani 1 1 d D U . . . F5_72 F 0.5092(3) 0.6767(3) 0.4766(3) 0.073(3) Uani 1 1 d D U . . . F6_72 F 0.4654(3) 0.6872(3) 0.5066(3) 0.067(3) Uani 1 1 d D U . . . C4_72 C 0.5309(4) 0.6883(4) 0.5643(3) 0.052(3) Uani 1 1 d D U . . . F7_72 F 0.5628(3) 0.7254(3) 0.5579(3) 0.069(3) Uani 1 1 d D U . . . F8_72 F 0.5563(3) 0.6822(3) 0.5911(3) 0.055(2) Uani 1 1 d D U . . . F9_72 F 0.5095(3) 0.7052(3) 0.5838(3) 0.070(3) Uani 1 1 d D U . . . O1_73 O 0.4129(3) 0.5134(3) 0.5204(3) 0.050(3) Uani 1 1 d D U . . . C1_73 C 0.3813(4) 0.4699(4) 0.4845(3) 0.047(3) Uani 1 1 d D U . . . C2_73 C 0.3686(4) 0.4801(4) 0.4479(3) 0.059(3) Uani 1 1 d D U . . . F1_73 F 0.3305(3) 0.4397(3) 0.4150(3) 0.077(3) Uani 1 1 d D U . . . F2_73 F 0.4047(3) 0.4996(4) 0.4356(3) 0.078(3) Uani 1 1 d D U . . . F3_73 F 0.3570(3) 0.5122(3) 0.4560(3) 0.070(3) Uani 1 1 d D U . . . C3_73 C 0.4081(4) 0.4458(4) 0.4774(4) 0.061(3) Uani 1 1 d D U . . . F4_73 F 0.4098(3) 0.4258(3) 0.5036(3) 0.074(3) Uani 1 1 d D U . . . F5_73 F 0.3856(3) 0.4099(4) 0.4392(3) 0.083(3) Uani 1 1 d D U . . . F6_73 F 0.4521(3) 0.4774(3) 0.4819(3) 0.077(3) Uani 1 1 d D U . . . C4_73 C 0.3363(4) 0.4382(4) 0.4907(4) 0.058(3) Uani 1 1 d D U . . . F7_73 F 0.3066(3) 0.4518(4) 0.4856(3) 0.072(3) Uani 1 1 d D U . . . F8_73 F 0.3463(3) 0.4393(3) 0.5278(3) 0.071(3) Uani 1 1 d D U . . . F9_73 F 0.3127(3) 0.3916(3) 0.4639(3) 0.073(3) Uani 1 1 d D U . . . O1_74 O 0.4774(3) 0.5919(3) 0.5972(3) 0.042(2) Uani 1 1 d D U . . . C1_74 C 0.4934(4) 0.5811(4) 0.6269(3) 0.042(3) Uani 1 1 d D U . . . C2_74 C 0.4854(4) 0.5314(4) 0.6094(4) 0.054(3) Uani 1 1 d D U . . . F1_74 F 0.4387(3) 0.4955(3) 0.5953(3) 0.063(3) Uani 1 1 d D U . . . F2_74 F 0.4987(3) 0.5257(3) 0.5771(3) 0.064(3) Uani 1 1 d D U . . . F3_74 F 0.5103(3) 0.5253(3) 0.6374(3) 0.065(3) Uani 1 1 d D U . . . C3_74 C 0.4685(4) 0.5822(5) 0.6565(4) 0.062(3) Uani 1 1 d D U . . . F4_74 F 0.4200(3) 0.5551(4) 0.6361(3) 0.085(3) Uani 1 1 d D U . . . F5_74 F 0.4803(4) 0.6272(4) 0.6784(3) 0.086(3) Uani 1 1 d D U . . . F6_74 F 0.4767(4) 0.5649(4) 0.6830(3) 0.082(3) Uani 1 1 d D U . . . C4_74 C 0.5480(4) 0.6213(4) 0.6503(3) 0.052(3) Uani 1 1 d D U . . . F7_74 F 0.5667(3) 0.6203(3) 0.6847(3) 0.067(3) Uani 1 1 d D U . . . F8_74 F 0.5580(3) 0.6659(3) 0.6600(3) 0.069(3) Uani 1 1 d D U . . . F9_74 F 0.5711(3) 0.6154(3) 0.6265(3) 0.059(2) Uani 1 1 d D U . . . In1 In 0.20725(3) -0.02441(3) 0.17936(3) 0.0183(2) Uani 1 1 d . U . . . In2 In 0.29269(3) 0.03793(3) 0.24954(3) 0.0239(2) Uani 1 1 d . U . . . In3 In 0.30372(3) 0.02462(3) 0.32054(3) 0.0184(2) Uani 1 1 d . U . . . In4 In 0.22075(3) -0.03589(3) 0.25079(3) 0.0238(2) Uani 1 1 d . U . . . N1_75 N 0.2263(3) -0.0163(4) 0.1240(3) 0.020(2) Uani 1 1 d . U . . . N2_75 N 0.1915(4) -0.0991(4) 0.1330(3) 0.026(2) Uani 1 1 d . U . . . C1_75 C 0.2461(5) 0.0273(5) 0.1220(4) 0.033(3) Uani 1 1 d . U . . . H1_75 H 0.2493 0.0536 0.1422 0.040 Uiso 1 1 calc R U . . . C2_75 C 0.2618(5) 0.0346(5) 0.0914(4) 0.030(3) Uani 1 1 d . U . . . H2_75 H 0.2747 0.0652 0.0905 0.036 Uiso 1 1 calc R U . . . C3_75 C 0.2586(5) -0.0023(5) 0.0630(4) 0.034(3) Uani 1 1 d . U . . . H3_75 H 0.2703 0.0024 0.0425 0.040 Uiso 1 1 calc R U . . . C4_75 C 0.2377(5) -0.0474(5) 0.0646(4) 0.032(3) Uani 1 1 d . U . . . H4_75 H 0.2340 -0.0742 0.0445 0.038 Uiso 1 1 calc R U . . . C5_75 C 0.2226(4) -0.0531(5) 0.0955(4) 0.0256(3) Uani 1 1 d . U . . . C6_75 C 0.2033(4) -0.0992(5) 0.0998(4) 0.0256(3) Uani 1 1 d . U . . . C7_75 C 0.1972(5) -0.1395(5) 0.0734(4) 0.029(3) Uani 1 1 d . U . . . H7_75 H 0.2038 -0.1398 0.0497 0.035 Uiso 1 1 calc R U . . . C8_75 C 0.1810(5) -0.1809(5) 0.0812(5) 0.041(3) Uani 1 1 d . U . . . H8_75 H 0.1770 -0.2092 0.0633 0.049 Uiso 1 1 calc R U . . . C9_75 C 0.1712(5) -0.1793(5) 0.1149(4) 0.034(3) Uani 1 1 d . U . . . H9_75 H 0.1605 -0.2067 0.1209 0.040 Uiso 1 1 calc R U . . . C10_75 C 0.1766(5) -0.1387(5) 0.1401(4) 0.031(3) Uani 1 1 d . U . . . H10_75 H 0.1696 -0.1383 0.1636 0.037 Uiso 1 1 calc R U . . . N1_76 N 0.1938(4) 0.0385(4) 0.1846(3) 0.024(2) Uani 1 1 d . U . . . N2_76 N 0.1249(3) -0.0589(4) 0.1484(3) 0.020(2) Uani 1 1 d . U . . . C1_76 C 0.2295(5) 0.0863(5) 0.2064(4) 0.029(3) Uani 1 1 d . U . . . H1_76 H 0.2615 0.0953 0.2160 0.035 Uiso 1 1 calc R U . . . C2_76 C 0.2228(5) 0.1217(5) 0.2154(4) 0.033(3) Uani 1 1 d . U . . . H2_76 H 0.2493 0.1550 0.2293 0.040 Uiso 1 1 calc R U . . . C3_76 C 0.1742(5) 0.1083(6) 0.2035(5) 0.050(4) Uani 1 1 d . U . . . H3_76 H 0.1674 0.1321 0.2103 0.060 Uiso 1 1 calc R U . . . C4_76 C 0.1375(5) 0.0582(5) 0.1812(4) 0.041(4) Uani 1 1 d . U . . . H4_76 H 0.1049 0.0471 0.1719 0.050 Uiso 1 1 calc R U . . . C5_76 C 0.1492(4) 0.0258(5) 0.1732(4) 0.0256(3) Uani 1 1 d . U . . . C6_76 C 0.1101(4) -0.0290(5) 0.1510(4) 0.0256(3) Uani 1 1 d . U . . . C7_76 C 0.0623(5) -0.0476(5) 0.1351(4) 0.032(3) Uani 1 1 d . U . . . H7_76 H 0.0525 -0.0262 0.1363 0.039 Uiso 1 1 calc R U . . . C9_76 C 0.0284(5) -0.0974(5) 0.1173(4) 0.035(3) Uani 1 1 d . U . . . H9_76 H -0.0048 -0.1104 0.1069 0.042 Uiso 1 1 calc R U . . . C8_76 C 0.0428(5) -0.1279(5) 0.1149(4) 0.034(3) Uani 1 1 d . U . . . H8_76 H 0.0202 -0.1623 0.1029 0.041 Uiso 1 1 calc R U . . . C10_76 C 0.0924(5) -0.1062(5) 0.1309(4) 0.030(3) Uani 1 1 d . U . . . H10_76 H 0.1030 -0.1270 0.1289 0.036 Uiso 1 1 calc R U . . . N1_77 N 0.3386(4) 0.1217(4) 0.2756(3) 0.024(2) Uani 1 1 d . U . . . N2_77 N 0.3480(3) 0.0615(4) 0.2187(3) 0.019(2) Uani 1 1 d . U . . . C1_77 C 0.3404(5) 0.1519(5) 0.3086(4) 0.029(3) Uani 1 1 d . U . . . H1_77 H 0.3162 0.1380 0.3184 0.035 Uiso 1 1 calc R U . . . C2_77 C 0.3750(5) 0.2015(5) 0.3293(4) 0.032(3) Uani 1 1 d . U . . . H2_77 H 0.3745 0.2216 0.3522 0.039 Uiso 1 1 calc R U . . . C3_77 C 0.4106(5) 0.2208(5) 0.3147(4) 0.034(3) Uani 1 1 d . U . . . H3_77 H 0.4359 0.2546 0.3290 0.040 Uiso 1 1 calc R U . . . C4_77 C 0.4105(4) 0.1929(5) 0.2808(4) 0.027(3) Uani 1 1 d . U . . . H4_77 H 0.4339 0.2068 0.2702 0.033 Uiso 1 1 calc R U . . . C5_77 C 0.3741(5) 0.1426(5) 0.2623(4) 0.0256(3) Uani 1 1 d . U . . . C6_77 C 0.3724(5) 0.1089(5) 0.2262(4) 0.0256(3) Uani 1 1 d . U . . . C7_77 C 0.3933(5) 0.1238(5) 0.2002(4) 0.028(3) Uani 1 1 d . U . . . H7_77 H 0.4085 0.1568 0.2044 0.034 Uiso 1 1 calc R U . . . C8_77 C 0.3923(5) 0.0913(5) 0.1686(4) 0.030(3) Uani 1 1 d . U . . . H8_77 H 0.4076 0.1018 0.1514 0.036 Uiso 1 1 calc R U . . . C9_77 C 0.3689(5) 0.0435(5) 0.1619(4) 0.029(3) Uani 1 1 d . U . . . H9_77 H 0.3677 0.0202 0.1403 0.035 Uiso 1 1 calc R U . . . C10_77 C 0.3473(4) 0.0303(5) 0.1873(4) 0.022(3) Uani 1 1 d . U . . . H10_77 H 0.3307 -0.0030 0.1824 0.026 Uiso 1 1 calc R U . . . N1_78 N 0.2758(4) 0.0576(4) 0.3661(3) 0.024(2) Uani 1 1 d . U . . . N2_78 N 0.3668(4) 0.0976(4) 0.3735(3) 0.023(2) Uani 1 1 d . U . . . C1_78 C 0.2281(5) 0.0347(5) 0.3563(4) 0.026(3) Uani 1 1 d . U . . . H1_78 H 0.2062 0.0035 0.3336 0.031 Uiso 1 1 calc R U . . . C2_78 C 0.2110(5) 0.0565(5) 0.3793(4) 0.028(3) Uani 1 1 d . U . . . H2_78 H 0.1777 0.0397 0.3735 0.034 Uiso 1 1 calc R U . . . C3_78 C 0.2434(5) 0.1032(5) 0.4106(4) 0.032(3) Uani 1 1 d . U . . . H3_78 H 0.2327 0.1192 0.4266 0.039 Uiso 1 1 calc R U . . . C4_78 C 0.2927(5) 0.1267(5) 0.4184(4) 0.036(3) Uani 1 1 d . U . . . H4_78 H 0.3156 0.1590 0.4394 0.043 Uiso 1 1 calc R U . . . C5_78 C 0.3072(4) 0.1028(5) 0.3958(4) 0.0256(3) Uani 1 1 d . U . . . C6_78 C 0.3573(4) 0.1227(5) 0.4002(4) 0.0256(3) Uani 1 1 d . U . . . C7_78 C 0.3965(5) 0.1700(5) 0.4325(4) 0.039(3) Uani 1 1 d . U . . . H7_78 H 0.3900 0.1888 0.4510 0.047 Uiso 1 1 calc R U . . . C8_78 C 0.4422(5) 0.1878(5) 0.4367(5) 0.040(4) Uani 1 1 d . U . . . H8_78 H 0.4681 0.2179 0.4591 0.048 Uiso 1 1 calc R U . . . C9_78 C 0.4512(5) 0.1618(5) 0.4081(4) 0.039(4) Uani 1 1 d . U . . . H9_78 H 0.4829 0.1747 0.4095 0.047 Uiso 1 1 calc R U . . . C10_78 C 0.4136(5) 0.1175(5) 0.3780(4) 0.030(3) Uani 1 1 d . U . . . H10_78 H 0.4200 0.0992 0.3591 0.036 Uiso 1 1 calc R U . . . N1_79 N 0.1431(4) -0.0652(4) 0.2487(3) 0.025(2) Uani 1 1 d . U . . . N2_79 N 0.1863(4) -0.1135(4) 0.2470(3) 0.021(2) Uani 1 1 d . U . . . C1_79 C 0.1207(5) -0.0424(5) 0.2446(4) 0.030(3) Uani 1 1 d . U . . . H1_79 H 0.1402 -0.0082 0.2528 0.036 Uiso 1 1 calc R U . . . C2_79 C 0.0720(5) -0.0654(5) 0.2295(4) 0.031(3) Uani 1 1 d . U . . . H2_79 H 0.0585 -0.0476 0.2277 0.037 Uiso 1 1 calc R U . . . C3_79 C 0.0434(5) -0.1146(5) 0.2170(4) 0.033(3) Uani 1 1 d . U . . . H3_79 H 0.0095 -0.1316 0.2051 0.040 Uiso 1 1 calc R U . . . C4_79 C 0.0643(5) -0.1410(5) 0.2219(4) 0.035(3) Uani 1 1 d . U . . . H4_79 H 0.0450 -0.1749 0.2146 0.042 Uiso 1 1 calc R U . . . C5_79 C 0.1149(5) -0.1136(5) 0.2379(4) 0.0256(3) Uani 1 1 d . U . . . C6_79 C 0.1401(5) -0.1375(5) 0.2442(4) 0.0256(3) Uani 1 1 d . U . . . C7_79 C 0.1171(5) -0.1813(5) 0.2460(4) 0.037(3) Uani 1 1 d . U . . . H7_79 H 0.0847 -0.1977 0.2430 0.044 Uiso 1 1 calc R U . . . C8_79 C 0.1431(6) -0.2013(6) 0.2523(5) 0.049(4) Uani 1 1 d . U . . . H8_79 H 0.1283 -0.2318 0.2536 0.059 Uiso 1 1 calc R U . . . C9_79 C 0.1917(5) -0.1758(5) 0.2569(5) 0.038(4) Uani 1 1 d . U . . . H9_79 H 0.2103 -0.1880 0.2625 0.046 Uiso 1 1 calc R U . . . C10_79 C 0.2110(5) -0.1331(5) 0.2531(4) 0.034(3) Uani 1 1 d . U . . . H10_79 H 0.2430 -0.1165 0.2547 0.040 Uiso 1 1 calc R U . . . N1_80 N 0.3008(3) -0.0243(4) 0.3529(3) 0.022(2) Uani 1 1 d . U . . . N2_80 N 0.3598(4) 0.0050(4) 0.3133(3) 0.024(2) Uani 1 1 d . U . . . C1_80 C 0.2725(5) -0.0371(5) 0.3742(4) 0.027(3) Uani 1 1 d . U . . . H1_80 H 0.2562 -0.0220 0.3788 0.032 Uiso 1 1 calc R U . . . C2_80 C 0.2667(5) -0.0701(5) 0.3889(4) 0.035(3) Uani 1 1 d . U . . . H2_80 H 0.2458 -0.0785 0.4026 0.042 Uiso 1 1 calc R U . . . C3_80 C 0.2911(5) -0.0916(5) 0.3839(4) 0.033(3) Uani 1 1 d . U . . . H3_80 H 0.2876 -0.1148 0.3941 0.040 Uiso 1 1 calc R U . . . C4_80 C 0.3209(5) -0.0779(5) 0.3634(4) 0.033(3) Uani 1 1 d . U . . . H4_80 H 0.3382 -0.0920 0.3594 0.039 Uiso 1 1 calc R U . . . C5_80 C 0.3260(4) -0.0439(5) 0.3485(4) 0.0256(3) Uani 1 1 d . U . . . C6_80 C 0.3581(4) -0.0279(5) 0.3257(4) 0.0256(3) Uani 1 1 d . U . . . C7_80 C 0.3828(5) -0.0488(6) 0.3159(4) 0.040(4) Uani 1 1 d . U . . . H7_80 H 0.3810 -0.0729 0.3242 0.048 Uiso 1 1 calc R U . . . C8_80 C 0.4102(5) -0.0331(5) 0.2935(4) 0.037(4) Uani 1 1 d . U . . . H8_80 H 0.4272 -0.0466 0.2864 0.045 Uiso 1 1 calc R U . . . C9_80 C 0.4124(5) 0.0012(5) 0.2818(4) 0.035(3) Uani 1 1 d . U . . . H9_80 H 0.4315 0.0128 0.2673 0.042 Uiso 1 1 calc R U . . . C10_80 C 0.3855(4) 0.0190(5) 0.2917(4) 0.027(3) Uani 1 1 d . U . . . H10_80 H 0.3856 0.0419 0.2826 0.032 Uiso 1 1 calc R U . . . In5 In 0.68966(3) 0.96190(3) 1.17621(3) 0.0204(2) Uani 1 1 d . U . . . In6 In 0.77004(3) 1.02305(3) 1.24691(3) 0.0265(2) Uani 1 1 d . U . . . In7 In 0.78330(3) 1.01589(3) 1.31907(3) 0.0217(2) Uani 1 1 d . U . . . In8 In 0.69738(3) 0.94961(3) 1.24841(3) 0.0257(2) Uani 1 1 d . U . . . N1_81 N 0.6997(3) 1.0081(4) 1.1390(3) 0.023(2) Uani 1 1 d . U . . . N2_81 N 0.6308(4) 0.9793(4) 1.1694(3) 0.029(2) Uani 1 1 d . U . . . C1_81 C 0.7372(5) 1.0280(5) 1.1303(4) 0.027(3) Uani 1 1 d . U . . . H1_81 H 0.7587 1.0187 1.1350 0.033 Uiso 1 1 calc R U . . . C2_81 C 0.7476(5) 1.0623(5) 1.1144(4) 0.041(4) Uani 1 1 d . U . . . H2_81 H 0.7759 1.0770 1.1095 0.049 Uiso 1 1 calc R U . . . C3_81 C 0.7148(5) 1.0742(5) 1.1061(4) 0.040(4) Uani 1 1 d . U . . . H3_81 H 0.7201 1.0970 1.0950 0.047 Uiso 1 1 calc R U . . . C4_81 C 0.6752(5) 1.0525(5) 1.1143(4) 0.034(3) Uani 1 1 d . U . . . H4_81 H 0.6523 1.0599 1.1087 0.041 Uiso 1 1 calc R U . . . C5_81 C 0.6680(4) 1.0193(5) 1.1308(4) 0.0256(3) Uani 1 1 d . U . . . C6_81 C 0.6265(4) 0.9983(4) 1.1417(4) 0.0256(3) Uani 1 1 d . U . . . C7_81 C 0.5859(5) 0.9980(5) 1.1278(4) 0.034(3) Uani 1 1 d . U . . . H7_81 H 0.5820 1.0089 1.1075 0.041 Uiso 1 1 calc R U . . . C8_81 C 0.5518(5) 0.9819(4) 1.1433(4) 0.032(3) Uani 1 1 d . U . . . H8_81 H 0.5242 0.9818 1.1337 0.039 Uiso 1 1 calc R U . . . C9_81 C 0.5567(5) 0.9659(5) 1.1728(5) 0.043(4) Uani 1 1 d . U . . . H9_81 H 0.5334 0.9559 1.1842 0.051 Uiso 1 1 calc R U . . . C10_81 C 0.5965(5) 0.9645(5) 1.1857(4) 0.034(3) Uani 1 1 d . U . . . H10_81 H 0.6001 0.9533 1.2058 0.041 Uiso 1 1 calc R U . . . N1_82 N 0.6287(4) 0.8840(4) 1.1265(3) 0.022(2) Uani 1 1 d . U . . . N2_82 N 0.7213(4) 0.9279(4) 1.1366(3) 0.025(2) Uani 1 1 d . U . . . C1_82 C 0.5834(5) 0.8617(5) 1.1244(4) 0.030(3) Uani 1 1 d . U . . . H1_82 H 0.5761 0.8801 1.1423 0.036 Uiso 1 1 calc R U . . . C2_82 C 0.5472(5) 0.8141(5) 1.0980(4) 0.034(3) Uani 1 1 d . U . . . H2_82 H 0.5159 0.8002 1.0977 0.041 Uiso 1 1 calc R U . . . C3_82 C 0.5567(5) 0.7868(5) 1.0718(4) 0.038(3) Uani 1 1 d . U . . . H3_82 H 0.5322 0.7538 1.0528 0.045 Uiso 1 1 calc R U . . . C4_82 C 0.6036(5) 0.8089(5) 1.0740(4) 0.034(3) Uani 1 1 d . U . . . H4_82 H 0.6115 0.7909 1.0566 0.040 Uiso 1 1 calc R U . . . C5_82 C 0.6386(4) 0.8575(5) 1.1016(4) 0.0256(3) Uani 1 1 d . U . . . C6_82 C 0.6896(4) 0.8816(5) 1.1063(4) 0.0256(3) Uani 1 1 d . U . . . C7_82 C 0.7053(5) 0.8596(5) 1.0817(4) 0.032(3) Uani 1 1 d . U . . . H7_82 H 0.6829 0.8279 1.0597 0.038 Uiso 1 1 calc R U . . . C8_82 C 0.7540(5) 0.8844(5) 1.0895(4) 0.035(3) Uani 1 1 d . U . . . H8_82 H 0.7649 0.8692 1.0730 0.042 Uiso 1 1 calc R U . . . C9_82 C 0.7857(5) 0.9294(5) 1.1202(4) 0.033(3) Uani 1 1 d . U . . . H9_82 H 0.8190 0.9465 1.1260 0.040 Uiso 1 1 calc R U . . . C10_82 C 0.7677(5) 0.9503(5) 1.1435(4) 0.030(3) Uani 1 1 d . U . . . H10_82 H 0.7898 0.9821 1.1653 0.036 Uiso 1 1 calc R U . . . N1_83 N 0.6488(4) 0.8634(4) 1.2237(3) 0.025(2) Uani 1 1 d . U . . . N2_83 N 0.6407(3) 0.9286(4) 1.2776(3) 0.020(2) Uani 1 1 d . U . . . C1_83 C 0.6490(5) 0.8339(5) 1.1924(4) 0.030(3) Uani 1 1 d . U . . . H1_83 H 0.6752 0.8466 1.1845 0.036 Uiso 1 1 calc R U . . . C2_83 C 0.6115(5) 0.7847(5) 1.1709(4) 0.030(3) Uani 1 1 d . U . . . H2_83 H 0.6115 0.7639 1.1482 0.037 Uiso 1 1 calc R U . . . C3_83 C 0.5740(5) 0.7665(5) 1.1834(4) 0.034(3) Uani 1 1 d . U . . . H3_83 H 0.5482 0.7329 1.1696 0.041 Uiso 1 1 calc R U . . . C4_83 C 0.5748(5) 0.7977(5) 1.2156(4) 0.031(3) Uani 1 1 d . U . . . H4_83 H 0.5489 0.7858 1.2239 0.037 Uiso 1 1 calc R U . . . C5_83 C 0.6125(4) 0.8459(5) 1.2362(4) 0.0256(3) Uani 1 1 d . U . . . C6_83 C 0.6150(4) 0.8811(5) 1.2713(4) 0.0256(3) Uani 1 1 d . U . . . C7_83 C 0.5916(5) 0.8679(5) 1.2973(4) 0.027(3) Uani 1 1 d . U . . . H7_83 H 0.5733 0.8347 1.2926 0.032 Uiso 1 1 calc R U . . . C8_83 C 0.5949(5) 0.9021(5) 1.3288(4) 0.030(3) Uani 1 1 d . U . . . H8_83 H 0.5792 0.8927 1.3460 0.035 Uiso 1 1 calc R U . . . C9_83 C 0.6210(4) 0.9509(5) 1.3361(4) 0.027(3) Uani 1 1 d . U . . . H9_83 H 0.6240 0.9753 1.3582 0.032 Uiso 1 1 calc R U . . . C10_83 C 0.6426(4) 0.9622(5) 1.3097(4) 0.026(3) Uani 1 1 d . U . . . H10_83 H 0.6598 0.9952 1.3138 0.031 Uiso 1 1 calc R U . . . N1_84 N 0.7997(4) 1.0969(4) 1.2438(3) 0.023(2) Uani 1 1 d . U . . . N2_84 N 0.8477(4) 1.0544(4) 1.2500(3) 0.024(2) Uani 1 1 d . U . . . C1_84 C 0.7721(4) 1.1118(5) 1.2323(4) 0.025(3) Uani 1 1 d . U . . . H1_84 H 0.7414 1.0964 1.2335 0.030 Uiso 1 1 calc R U . . . C2_84 C 0.7844(5) 1.1473(5) 1.2190(4) 0.028(3) Uani 1 1 d . U . . . H2_84 H 0.7629 1.1553 1.2098 0.034 Uiso 1 1 calc R U . . . C3_84 C 0.8307(5) 1.1712(5) 1.2197(4) 0.032(3) Uani 1 1 d . U . . . H3_84 H 0.8420 1.1975 1.2124 0.038 Uiso 1 1 calc R U . . . C4_84 C 0.8595(5) 1.1576(4) 1.2307(4) 0.023(3) Uani 1 1 d . U . . . H4_84 H 0.8903 1.1731 1.2299 0.028 Uiso 1 1 calc R U . . . C5_84 C 0.8433(5) 1.1194(5) 1.2436(4) 0.0256(3) Uani 1 1 d . U . . . C6_84 C 0.8734(5) 1.1023(5) 1.2555(4) 0.0256(3) Uani 1 1 d . U . . . C7_84 C 0.9218(4) 1.1301(4) 1.2685(4) 0.021(3) Uani 1 1 d . U . . . H7_84 H 0.9381 1.1622 1.2702 0.025 Uiso 1 1 calc R U . . . C8_84 C 0.9485(5) 1.1109(5) 1.2798(4) 0.027(3) Uani 1 1 d . U . . . H8_84 H 0.9825 1.1301 1.2902 0.032 Uiso 1 1 calc R U . . . C9_84 C 0.9221(5) 1.0633(5) 1.2749(4) 0.033(3) Uani 1 1 d . U . . . H9_84 H 0.9381 1.0490 1.2818 0.040 Uiso 1 1 calc R U . . . C10_84 C 0.8735(5) 1.0370(5) 1.2601(4) 0.030(3) Uani 1 1 d . U . . . H10_84 H 0.8565 1.0042 1.2566 0.036 Uiso 1 1 calc R U . . . N1_85 N 0.7896(4) 1.0874(4) 1.3596(3) 0.027(2) Uani 1 1 d . U . . . N2_85 N 0.7581(3) 1.0068(4) 1.3718(3) 0.024(2) Uani 1 1 d . U . . . C1_85 C 0.8040(5) 1.1263(5) 1.3499(4) 0.034(3) Uani 1 1 d . U . . . H1_85 H 0.8111 1.1249 1.3264 0.040 Uiso 1 1 calc R U . . . C2_85 C 0.8080(5) 1.1674(5) 1.3742(4) 0.031(3) Uani 1 1 d . U . . . H2_85 H 0.8177 1.1942 1.3676 0.037 Uiso 1 1 calc R U . . . C3_85 C 0.7978(5) 1.1689(5) 1.4082(4) 0.036(3) Uani 1 1 d . U . . . H3_85 H 0.8019 1.1975 1.4259 0.043 Uiso 1 1 calc R U . . . C4_85 C 0.7813(4) 1.1284(5) 1.4166(4) 0.030(3) Uani 1 1 d . U . . . H4_85 H 0.7725 1.1284 1.4392 0.037 Uiso 1 1 calc R U . . . C5_85 C 0.7782(4) 1.0893(4) 1.3922(4) 0.0256(3) Uani 1 1 d . U . . . C6_85 C 0.7590(4) 1.0437(5) 1.3980(4) 0.0256(3) Uani 1 1 d . U . . . C7_85 C 0.7411(4) 1.0367(5) 1.4283(4) 0.032(3) Uani 1 1 d . U . . . H7_85 H 0.7427 1.0628 1.4473 0.039 Uiso 1 1 calc R U . . . C8_85 C 0.7217(5) 0.9939(5) 1.4308(4) 0.037(3) Uani 1 1 d . U . . . H8_85 H 0.7089 0.9897 1.4508 0.044 Uiso 1 1 calc R U . . . C9_85 C 0.7204(5) 0.9565(6) 1.4048(4) 0.040(3) Uani 1 1 d . U . . . H9_85 H 0.7076 0.9264 1.4067 0.048 Uiso 1 1 calc R U . . . C10_85 C 0.7389(5) 0.9639(5) 1.3750(5) 0.036(3) Uani 1 1 d . U . . . H10_85 H 0.7378 0.9380 1.3564 0.043 Uiso 1 1 calc R U . . . N1_86 N 0.8668(3) 1.0610(4) 1.3552(3) 0.020(2) Uani 1 1 d . U . . . N2_86 N 0.8080(4) 0.9634(4) 1.3251(3) 0.029(2) Uani 1 1 d . U . . . C1_86 C 0.8964(5) 1.1088(5) 1.3655(4) 0.035(3) Uani 1 1 d . U . . . H1_86 H 0.8830 1.1260 1.3607 0.042 Uiso 1 1 calc R U . . . C2_86 C 0.9469(5) 1.1345(5) 1.3830(4) 0.033(3) Uani 1 1 d . U . . . H2_86 H 0.9670 1.1681 1.3892 0.040 Uiso 1 1 calc R U . . . C3_86 C 0.9662(5) 1.1106(5) 1.3910(4) 0.039(4) Uani 1 1 d . U . . . H3_86 H 1.0000 1.1274 1.4032 0.047 Uiso 1 1 calc R U . . . C4_86 C 0.9367(5) 1.0617(5) 1.3813(4) 0.028(3) Uani 1 1 d . U . . . H4_86 H 0.9502 1.0447 1.3867 0.034 Uiso 1 1 calc R U . . . C5_86 C 0.8868(4) 1.0371(5) 1.3635(4) 0.0256(3) Uani 1 1 d . U . . . C6_86 C 0.8521(4) 0.9839(5) 1.3510(4) 0.0256(3) Uani 1 1 d . U . . . C7_86 C 0.8679(5) 0.9579(5) 1.3646(5) 0.037(3) Uani 1 1 d . U . . . H7_86 H 0.8992 0.9734 1.3843 0.044 Uiso 1 1 calc R U . . . C8_86 C 0.8334(6) 0.9073(6) 1.3464(6) 0.057(4) Uani 1 1 d . U . . . H8_86 H 0.8412 0.8873 1.3541 0.068 Uiso 1 1 calc R U . . . C9_86 C 0.7897(5) 0.8866(5) 1.3185(5) 0.043(3) Uani 1 1 d . U . . . H9_86 H 0.7673 0.8521 1.3061 0.051 Uiso 1 1 calc R U . . . C10_86 C 0.7766(5) 0.9153(5) 1.3074(5) 0.039(3) Uani 1 1 d . U . . . H10_86 H 0.7457 0.9005 1.2874 0.046 Uiso 1 1 calc R U . . . In9 In 0.20093(3) 0.47468(3) 0.67745(3) 0.0195(2) Uani 1 1 d . U . . . In10 In 0.28318(3) 0.53155(3) 0.74816(3) 0.0245(2) Uani 1 1 d . U . . . In11 In 0.29390(3) 0.51536(3) 0.81707(3) 0.0197(2) Uani 1 1 d . U . . . In12 In 0.20945(3) 0.45701(3) 0.74686(3) 0.0248(2) Uani 1 1 d . U . . . N1_87 N 0.1415(4) 0.4891(4) 0.6843(3) 0.021(2) Uani 1 1 d . U . . . N2_87 N 0.2026(3) 0.5279(3) 0.6496(3) 0.022(2) Uani 1 1 d . U . . . C1_87 C 0.1163(5) 0.4732(5) 0.7063(4) 0.031(3) Uani 1 1 d . U . . . H1_87 H 0.1173 0.4502 0.7146 0.038 Uiso 1 1 calc R U . . . C2_87 C 0.0886(5) 0.4895(5) 0.7173(4) 0.034(3) Uani 1 1 d . U . . . H2_87 H 0.0699 0.4766 0.7317 0.041 Uiso 1 1 calc R U . . . C3_87 C 0.0896(5) 0.5231(5) 0.7071(4) 0.039(4) Uani 1 1 d . U . . . H3_87 H 0.0713 0.5347 0.7146 0.046 Uiso 1 1 calc R U . . . C4_87 C 0.1159(5) 0.5419(5) 0.6861(4) 0.038(3) Uani 1 1 d . U . . . H4_87 H 0.1168 0.5669 0.6797 0.045 Uiso 1 1 calc R U . . . C5_87 C 0.1417(4) 0.5232(5) 0.6741(4) 0.0256(3) Uani 1 1 d . U . . . C6_87 C 0.1735(4) 0.5424(5) 0.6528(4) 0.0256(3) Uani 1 1 d . U . . . C7_87 C 0.1746(5) 0.5753(5) 0.6385(4) 0.038(3) Uani 1 1 d . U . . . H7_87 H 0.1531 0.5843 0.6405 0.045 Uiso 1 1 calc R U . . . C8_87 C 0.2061(6) 0.5950(6) 0.6216(5) 0.050(4) Uani 1 1 d . U . . . H8_87 H 0.2069 0.6180 0.6121 0.060 Uiso 1 1 calc R U . . . C9_87 C 0.2366(5) 0.5809(5) 0.6187(4) 0.039(3) Uani 1 1 d . U . . . H9_87 H 0.2591 0.5942 0.6072 0.047 Uiso 1 1 calc R U . . . C10_87 C 0.2341(5) 0.5465(5) 0.6328(4) 0.034(3) Uani 1 1 d . U . . . H10_87 H 0.2548 0.5363 0.6305 0.041 Uiso 1 1 calc R U . . . N1_88 N 0.1406(3) 0.4016(4) 0.6223(3) 0.019(2) Uani 1 1 d . U . . . N2_88 N 0.2331(4) 0.4493(4) 0.6314(3) 0.028(2) Uani 1 1 d . U . . . C1_88 C 0.0944(4) 0.3777(4) 0.6193(4) 0.023(3) Uani 1 1 d . U . . . H1_88 H 0.0863 0.3939 0.6382 0.028 Uiso 1 1 calc R U . . . C2_88 C 0.0598(5) 0.3315(5) 0.5903(4) 0.032(3) Uani 1 1 d . U . . . H2_88 H 0.0280 0.3159 0.5892 0.039 Uiso 1 1 calc R U . . . C3_88 C 0.0702(5) 0.3076(5) 0.5630(4) 0.034(3) Uani 1 1 d . U . . . H3_88 H 0.0461 0.2750 0.5431 0.041 Uiso 1 1 calc R U . . . C4_88 C 0.1174(5) 0.3315(5) 0.5644(4) 0.033(3) Uani 1 1 d . U . . . H4_88 H 0.1253 0.3156 0.5451 0.039 Uiso 1 1 calc R U . . . C5_88 C 0.1523(4) 0.3791(5) 0.5951(4) 0.0256(3) Uani 1 1 d . U . . . C6_88 C 0.2032(4) 0.4058(5) 0.5996(4) 0.0256(3) Uani 1 1 d . U . . . C7_88 C 0.2201(5) 0.3880(6) 0.5735(5) 0.047(4) Uani 1 1 d . U . . . H7_88 H 0.1983 0.3574 0.5502 0.057 Uiso 1 1 calc R U . . . C8_88 C 0.2681(6) 0.4141(6) 0.5811(5) 0.055(4) Uani 1 1 d . U . . . H8_88 H 0.2797 0.4011 0.5637 0.066 Uiso 1 1 calc R U . . . C9_88 C 0.2989(5) 0.4588(6) 0.6138(4) 0.042(4) Uani 1 1 d . U . . . H9_88 H 0.3321 0.4781 0.6193 0.050 Uiso 1 1 calc R U . . . C10_88 C 0.2800(5) 0.4753(5) 0.6389(4) 0.036(3) Uani 1 1 d . U . . . H10_88 H 0.3011 0.5061 0.6621 0.043 Uiso 1 1 calc R U . . . N1_89 N 0.1520(4) 0.4363(4) 0.7758(3) 0.023(2) Uani 1 1 d . U . . . N2_89 N 0.1574(3) 0.3729(4) 0.7185(3) 0.023(2) Uani 1 1 d . U . . . C1_89 C 0.1563(5) 0.4690(5) 0.8088(4) 0.030(3) Uani 1 1 d . U . . . H1_89 H 0.1791 0.5027 0.8170 0.036 Uiso 1 1 calc R U . . . C2_89 C 0.1290(5) 0.4559(6) 0.8317(5) 0.040(3) Uani 1 1 d . U . . . H2_89 H 0.1340 0.4798 0.8557 0.048 Uiso 1 1 calc R U . . . C3_89 C 0.0948(6) 0.4070(6) 0.8178(5) 0.042(4) Uani 1 1 d . U . . . H3_89 H 0.0737 0.3964 0.8311 0.050 Uiso 1 1 calc R U . . . C4_89 C 0.0910(5) 0.3735(5) 0.7848(4) 0.034(3) Uani 1 1 d . U . . . H4_89 H 0.0685 0.3396 0.7765 0.041 Uiso 1 1 calc R U . . . C5_89 C 0.1197(5) 0.3885(5) 0.7633(4) 0.0256(3) Uani 1 1 d . U . . . C6_89 C 0.1170(5) 0.3556(5) 0.7277(4) 0.0256(3) Uani 1 1 d . U . . . C7_89 C 0.0775(4) 0.3076(5) 0.7035(4) 0.024(3) Uani 1 1 d . U . . . H7_89 H 0.0503 0.2953 0.7103 0.029 Uiso 1 1 calc R U . . . C8_89 C 0.0769(5) 0.2776(5) 0.6704(4) 0.032(3) Uani 1 1 d . U . . . H8_89 H 0.0490 0.2453 0.6538 0.038 Uiso 1 1 calc R U . . . C9_89 C 0.1179(5) 0.2945(5) 0.6605(4) 0.029(3) Uani 1 1 d . U . . . H9_89 H 0.1187 0.2742 0.6380 0.035 Uiso 1 1 calc R U . . . C10_89 C 0.1568(5) 0.3427(5) 0.6860(4) 0.028(3) Uani 1 1 d . U . . . H10_89 H 0.1847 0.3551 0.6801 0.033 Uiso 1 1 calc R U . . . N1_90 N 0.3137(3) 0.6066(3) 0.7462(3) 0.020(2) Uani 1 1 d . U . . . N2_90 N 0.3559(4) 0.5571(4) 0.7421(3) 0.026(2) Uani 1 1 d . U . . . C1_90 C 0.2877(5) 0.6251(5) 0.7425(4) 0.026(3) Uani 1 1 d . U . . . H1_90 H 0.2609 0.6141 0.7499 0.032 Uiso 1 1 calc R U . . . C2_90 C 0.3000(5) 0.6611(5) 0.7276(4) 0.034(3) Uani 1 1 d . U . . . H2_90 H 0.2829 0.6756 0.7262 0.041 Uiso 1 1 calc R U . . . C3_90 C 0.3383(5) 0.6748(6) 0.7149(4) 0.042(4) Uani 1 1 d . U . . . H3_90 H 0.3466 0.6978 0.7038 0.050 Uiso 1 1 calc R U . . . C4_90 C 0.3622(5) 0.6556(5) 0.7185(4) 0.030(3) Uani 1 1 d . U . . . H4_90 H 0.3879 0.6651 0.7097 0.036 Uiso 1 1 calc R U . . . C5_90 C 0.3516(4) 0.6217(5) 0.7347(4) 0.0256(3) Uani 1 1 d . U . . . C6_90 C 0.3792(5) 0.6013(5) 0.7416(4) 0.0256(3) Uani 1 1 d . U . . . C7_90 C 0.4285(5) 0.6253(5) 0.7479(4) 0.033(3) Uani 1 1 d . U . . . H7_90 H 0.4449 0.6558 0.7469 0.039 Uiso 1 1 calc R U . . . C8_90 C 0.4525(5) 0.6053(5) 0.7553(4) 0.039(4) Uani 1 1 d . U . . . H8_90 H 0.4855 0.6220 0.7601 0.047 Uiso 1 1 calc R U . . . C9_90 C 0.4283(5) 0.5600(5) 0.7559(4) 0.038(3) Uani 1 1 d . U . . . H9_90 H 0.4441 0.5450 0.7609 0.046 Uiso 1 1 calc R U . . . C10_90 C 0.3804(5) 0.5379(5) 0.7490(4) 0.033(3) Uani 1 1 d . U . . . H10_90 H 0.3637 0.5068 0.7491 0.039 Uiso 1 1 calc R U . . . N1_91 N 0.3078(3) 0.5871(4) 0.8648(3) 0.024(2) Uani 1 1 d . U . . . N2_91 N 0.2733(3) 0.5026(4) 0.8712(3) 0.023(2) Uani 1 1 d . U . . . C1_91 C 0.3218(5) 0.6277(5) 0.8590(4) 0.034(3) Uani 1 1 d . U . . . H1_91 H 0.3331 0.6304 0.8380 0.041 Uiso 1 1 calc R U . . . C2_91 C 0.3205(5) 0.6644(5) 0.8813(4) 0.034(3) Uani 1 1 d . U . . . H2_91 H 0.3306 0.6923 0.8761 0.040 Uiso 1 1 calc R U . . . C3_91 C 0.3042(5) 0.6610(5) 0.9118(5) 0.040(4) Uani 1 1 d . U . . . H3_91 H 0.3028 0.6866 0.9277 0.048 Uiso 1 1 calc R U . . . C4_91 C 0.2902(5) 0.6218(5) 0.9195(4) 0.036(3) Uani 1 1 d . U . . . H4_91 H 0.2791 0.6195 0.9406 0.044 Uiso 1 1 calc R U . . . C5_91 C 0.2923(4) 0.5849(5) 0.8962(4) 0.0256(3) Uani 1 1 d . U . . . C6_91 C 0.2756(4) 0.5387(5) 0.9003(4) 0.0256(3) Uani 1 1 d . U . . . C7_91 C 0.2625(5) 0.5314(5) 0.9314(4) 0.038(3) Uani 1 1 d . U . . . H7_91 H 0.2662 0.5573 0.9525 0.046 Uiso 1 1 calc R U . . . C8_91 C 0.2437(5) 0.4857(5) 0.9324(4) 0.036(3) Uani 1 1 d . U . . . H8_91 H 0.2330 0.4794 0.9530 0.043 Uiso 1 1 calc R U . . . C9_91 C 0.2417(5) 0.4515(5) 0.9024(4) 0.037(3) Uani 1 1 d . U . . . H9_91 H 0.2296 0.4206 0.9026 0.045 Uiso 1 1 calc R U . . . C10_91 C 0.2558(5) 0.4585(5) 0.8721(4) 0.034(3) Uani 1 1 d . U . . . H10_91 H 0.2536 0.4330 0.8518 0.041 Uiso 1 1 calc R U . . . N1_92 N 0.3071(4) 0.4529(4) 0.8084(3) 0.026(2) Uani 1 1 d . U . . . N2_92 N 0.3757(4) 0.5492(4) 0.8466(3) 0.021(2) Uani 1 1 d . U . . . C1_92 C 0.2704(5) 0.4047(5) 0.7863(4) 0.032(3) Uani 1 1 d . U . . . H1_92 H 0.2384 0.3958 0.7772 0.038 Uiso 1 1 calc R U . . . C2_92 C 0.2778(5) 0.3691(5) 0.7769(4) 0.029(3) Uani 1 1 d . U . . . H2_92 H 0.2515 0.3357 0.7627 0.035 Uiso 1 1 calc R U . . . C3_92 C 0.3253(5) 0.3826(5) 0.7885(5) 0.045(4) Uani 1 1 d . U . . . H3_92 H 0.3315 0.3584 0.7812 0.054 Uiso 1 1 calc R U . . . C4_92 C 0.3621(5) 0.4307(5) 0.8102(5) 0.043(4) Uani 1 1 d . U . . . H4_92 H 0.3943 0.4401 0.8191 0.051 Uiso 1 1 calc R U . . . C5_92 C 0.3528(4) 0.4655(5) 0.8191(4) 0.0256(3) Uani 1 1 d . U . . . C6_92 C 0.3901(4) 0.5181(5) 0.8403(4) 0.0256(3) Uani 1 1 d . U . . . C7_92 C 0.4389(5) 0.5377(5) 0.8530(4) 0.033(3) Uani 1 1 d . U . . . H7_92 H 0.4489 0.5165 0.8493 0.039 Uiso 1 1 calc R U . . . C8_92 C 0.4731(5) 0.5879(5) 0.8710(4) 0.035(3) Uani 1 1 d . U . . . H8_92 H 0.5063 0.6011 0.8795 0.041 Uiso 1 1 calc R U . . . C9_92 C 0.4576(5) 0.6176(5) 0.8761(4) 0.036(3) Uani 1 1 d . U . . . H9_92 H 0.4798 0.6521 0.8878 0.043 Uiso 1 1 calc R U . . . C10_92 C 0.4082(5) 0.5961(5) 0.8636(4) 0.037(3) Uani 1 1 d . U . . . H10_92 H 0.3978 0.6171 0.8677 0.044 Uiso 1 1 calc R U . . . In13 In 0.80931(3) 0.53398(3) 0.82556(3) 0.0231(2) Uani 1 1 d . U . . . In14 In 0.79361(3) 0.55385(3) 0.75956(3) 0.0308(3) Uani 1 1 d . U . . . In15 In 0.70812(3) 0.50120(3) 0.69334(3) 0.0299(2) Uani 1 1 d . U . . . In16 In 0.72073(3) 0.47902(3) 0.75940(3) 0.0304(3) Uani 1 1 d . U . . . N1_93 N 0.8595(3) 0.5086(4) 0.8096(3) 0.025(2) Uani 1 1 d . U . . . N2_93 N 0.8045(3) 0.4788(4) 0.8516(3) 0.022(2) Uani 1 1 d . U . . . C1_93 C 0.8798(5) 0.5199(5) 0.7835(4) 0.033(3) Uani 1 1 d . U . . . H1_93 H 0.8790 0.5430 0.7751 0.040 Uiso 1 1 calc R U . . . C2_93 C 0.9013(5) 0.4994(5) 0.7690(4) 0.034(3) Uani 1 1 d . U . . . H2_93 H 0.9170 0.5098 0.7520 0.041 Uiso 1 1 calc R U . . . C3_93 C 0.9006(6) 0.4641(6) 0.7783(5) 0.050(4) Uani 1 1 d . U . . . H3_93 H 0.9157 0.4496 0.7681 0.060 Uiso 1 1 calc R U . . . C4_93 C 0.8771(5) 0.4497(5) 0.8033(4) 0.042(3) Uani 1 1 d . U . . . H4_93 H 0.8749 0.4242 0.8097 0.050 Uiso 1 1 calc R U . . . C5_93 C 0.8565(4) 0.4738(4) 0.8193(4) 0.0256(3) Uani 1 1 d . U . . . C6_93 C 0.8285(4) 0.4590(5) 0.8441(4) 0.0256(3) Uani 1 1 d . U . . . C7_93 C 0.8256(5) 0.4241(5) 0.8578(4) 0.027(3) Uani 1 1 d . U . . . H7_93 H 0.8441 0.4114 0.8537 0.032 Uiso 1 1 calc R U . . . C8_93 C 0.7945(5) 0.4084(5) 0.8779(4) 0.030(3) Uani 1 1 d . U . . . H8_93 H 0.7910 0.3844 0.8869 0.035 Uiso 1 1 calc R U . . . C9_93 C 0.7693(5) 0.4285(5) 0.8841(4) 0.025(3) Uani 1 1 d . U . . . H9_93 H 0.7479 0.4182 0.8972 0.030 Uiso 1 1 calc R U . . . C10_93 C 0.7755(5) 0.4638(4) 0.8711(4) 0.025(3) Uani 1 1 d . U . . . H10_93 H 0.7586 0.4781 0.8761 0.030 Uiso 1 1 calc R U . . . N1_94 N 0.8793(4) 0.6034(4) 0.8797(3) 0.023(2) Uani 1 1 d . U . . . N2_94 N 0.7921(4) 0.5693(4) 0.8789(3) 0.027(2) Uani 1 1 d . U . . . C1_94 C 0.9224(5) 0.6202(5) 0.8780(4) 0.033(3) Uani 1 1 d . U . . . H1_94 H 0.9242 0.6013 0.8553 0.039 Uiso 1 1 calc R U . . . C2_94 C 0.9649(5) 0.6640(5) 0.9077(4) 0.041(3) Uani 1 1 d . U . . . H2_94 H 0.9948 0.6758 0.9052 0.049 Uiso 1 1 calc R U . . . C3_94 C 0.9608(5) 0.6890(5) 0.9410(5) 0.045(3) Uani 1 1 d . U . . . H3_94 H 0.9888 0.7176 0.9632 0.053 Uiso 1 1 calc R U . . . C4_94 C 0.9165(5) 0.6730(5) 0.9422(4) 0.040(3) Uani 1 1 d . U . . . H4_94 H 0.9135 0.6918 0.9640 0.048 Uiso 1 1 calc R U . . . C5_94 C 0.8769(4) 0.6295(4) 0.9115(4) 0.0256(3) Uani 1 1 d . U . . . C6_94 C 0.8268(4) 0.6105(5) 0.9112(4) 0.0256(3) Uani 1 1 d . U . . . C7_94 C 0.8189(5) 0.6341(5) 0.9411(5) 0.047(4) Uani 1 1 d . U . . . H7_94 H 0.8454 0.6627 0.9645 0.057 Uiso 1 1 calc R U . . . C8_94 C 0.7723(6) 0.6170(6) 0.9382(5) 0.055(4) Uani 1 1 d . U . . . H8_94 H 0.7663 0.6333 0.9591 0.066 Uiso 1 1 calc R U . . . C9_94 C 0.7355(5) 0.5759(5) 0.9038(5) 0.045(4) Uani 1 1 d . U . . . H9_94 H 0.7031 0.5632 0.8999 0.054 Uiso 1 1 calc R U . . . C10_94 C 0.7466(5) 0.5529(5) 0.8746(5) 0.034(3) Uani 1 1 d . U . . . H10_94 H 0.7210 0.5245 0.8507 0.040 Uiso 1 1 calc R U . . . N1_95 N 0.8462(3) 0.5700(4) 0.7245(3) 0.024(2) Uani 1 1 d . U . . . N2_95 N 0.8486(4) 0.6370(4) 0.7874(3) 0.027(2) Uani 1 1 d . U . . . C1_95 C 0.8390(5) 0.5377(5) 0.6901(4) 0.029(3) Uani 1 1 d . U . . . H1_95 H 0.8175 0.5039 0.6826 0.035 Uiso 1 1 calc R U . . . C2_95 C 0.8618(5) 0.5513(5) 0.6646(4) 0.039(3) Uani 1 1 d . U . . . H2_95 H 0.8561 0.5268 0.6407 0.047 Uiso 1 1 calc R U . . . C3_95 C 0.8924(5) 0.5996(5) 0.6735(4) 0.035(3) Uani 1 1 d . U . . . H3_95 H 0.9080 0.6092 0.6562 0.042 Uiso 1 1 calc R U . . . C4_95 C 0.8999(4) 0.6350(5) 0.7102(4) 0.027(3) Uani 1 1 d . U . . . H4_95 H 0.9199 0.6689 0.7175 0.032 Uiso 1 1 calc R U . . . C5_95 C 0.8767(4) 0.6182(4) 0.7352(4) 0.0256(3) Uani 1 1 d . U . . . C6_95 C 0.8844(4) 0.6524(5) 0.7739(4) 0.0256(3) Uani 1 1 d . U . . . C7_95 C 0.9261(4) 0.6999(5) 0.7975(4) 0.031(3) Uani 1 1 d . U . . . H7_95 H 0.9510 0.7119 0.7880 0.038 Uiso 1 1 calc R U . . . C8_95 C 0.9314(5) 0.7284(5) 0.8336(4) 0.040(4) Uani 1 1 d . U . . . H8_95 H 0.9605 0.7600 0.8497 0.049 Uiso 1 1 calc R U . . . C9_95 C 0.8950(5) 0.7124(5) 0.8475(4) 0.034(3) Uani 1 1 d . U . . . H9_95 H 0.8980 0.7323 0.8728 0.040 Uiso 1 1 calc R U . . . C10_95 C 0.8547(5) 0.6667(5) 0.8228(4) 0.032(3) Uani 1 1 d . U . . . H10_95 H 0.8291 0.6552 0.8316 0.038 Uiso 1 1 calc R U . . . N1_96 N 0.6933(3) 0.4001(4) 0.7531(3) 0.026(2) Uani 1 1 d . U . . . N2_96 N 0.6499(4) 0.4477(4) 0.7686(3) 0.030(3) Uani 1 1 d . U . . . C1_96 C 0.7199(4) 0.3823(5) 0.7513(4) 0.031(3) Uani 1 1 d . U . . . H1_96 H 0.7460 0.3964 0.7436 0.037 Uiso 1 1 calc R U . . . C2_96 C 0.7094(5) 0.3431(5) 0.7608(5) 0.041(3) Uani 1 1 d . U . . . H2_96 H 0.7284 0.3306 0.7592 0.049 Uiso 1 1 calc R U . . . C3_96 C 0.6719(5) 0.3225(5) 0.7723(5) 0.042(4) Uani 1 1 d . U . . . H3_96 H 0.6649 0.2962 0.7791 0.050 Uiso 1 1 calc R U . . . C4_96 C 0.6448(5) 0.3409(5) 0.7737(4) 0.037(3) Uani 1 1 d . U . . . H4_96 H 0.6186 0.3273 0.7814 0.044 Uiso 1 1 calc R U . . . C5_96 C 0.6561(4) 0.3794(4) 0.7638(4) 0.0256(3) Uani 1 1 d . U . . . C6_96 C 0.6277(4) 0.4012(4) 0.7653(4) 0.0256(3) Uani 1 1 d . U . . . C7_96 C 0.5806(5) 0.3748(5) 0.7627(4) 0.039(3) Uani 1 1 d . U . . . H7_96 H 0.5663 0.3428 0.7610 0.047 Uiso 1 1 calc R U . . . C8_96 C 0.5552(5) 0.3949(5) 0.7628(5) 0.047(4) Uani 1 1 d . U . . . H8_96 H 0.5228 0.3768 0.7600 0.056 Uiso 1 1 calc R U . . . C9_96 C 0.5779(5) 0.4424(5) 0.7670(5) 0.059(5) Uani 1 1 d . U . . . H9_96 H 0.5619 0.4582 0.7682 0.071 Uiso 1 1 calc R U . . . C10_96 C 0.6246(5) 0.4663(5) 0.7694(5) 0.047(4) Uani 1 1 d . U . . . H10_96 H 0.6396 0.4987 0.7718 0.056 Uiso 1 1 calc R U . . . N1_97 N 0.6874(4) 0.5579(4) 0.6995(3) 0.034(2) Uani 1 1 d . U . . . N2_97 N 0.6266(4) 0.4605(4) 0.6575(3) 0.029(2) Uani 1 1 d . U . . . C1_97 C 0.7208(5) 0.6087(5) 0.7226(5) 0.048(4) Uani 1 1 d . U . . . H1_97 H 0.7514 0.6216 0.7420 0.058 Uiso 1 1 calc R U . . . C2_97 C 0.7088(6) 0.6401(6) 0.7168(5) 0.054(4) Uani 1 1 d . U . . . H2_97 H 0.7306 0.6742 0.7338 0.065 Uiso 1 1 calc R U . . . C3_97 C 0.6667(5) 0.6232(5) 0.6876(5) 0.049(4) Uani 1 1 d . U . . . H3_97 H 0.6607 0.6453 0.6822 0.059 Uiso 1 1 calc R U . . . C4_97 C 0.6326(5) 0.5732(5) 0.6658(5) 0.048(4) Uani 1 1 d . U . . . H4_97 H 0.6019 0.5603 0.6464 0.058 Uiso 1 1 calc R U . . . C5_97 C 0.6449(4) 0.5425(4) 0.6732(4) 0.0256(3) Uani 1 1 d . U . . . C6_97 C 0.6092(4) 0.4871(5) 0.6541(4) 0.0256(3) Uani 1 1 d . U . . . C7_97 C 0.5597(5) 0.4631(5) 0.6325(5) 0.050(4) Uani 1 1 d . U . . . H7_97 H 0.5478 0.4815 0.6277 0.060 Uiso 1 1 calc R U . . . C8_97 C 0.5288(6) 0.4142(5) 0.6185(5) 0.052(5) Uani 1 1 d . U . . . H8_97 H 0.4953 0.3979 0.6043 0.063 Uiso 1 1 calc R U . . . C9_97 C 0.5476(5) 0.3893(5) 0.6257(5) 0.049(4) Uani 1 1 d . U . . . H9_97 H 0.5268 0.3554 0.6182 0.059 Uiso 1 1 calc R U . . . C10_97 C 0.5973(5) 0.4132(5) 0.6440(4) 0.034(3) Uani 1 1 d . U . . . H10_97 H 0.6100 0.3948 0.6468 0.041 Uiso 1 1 calc R U . . . N1_98 N 0.7333(4) 0.5236(4) 0.6447(3) 0.032(2) Uani 1 1 d . U . . . N2_98 N 0.7006(4) 0.4345(4) 0.6430(3) 0.029(2) Uani 1 1 d . U . . . C1_98 C 0.7537(5) 0.5689(5) 0.6469(5) 0.038(3) Uani 1 1 d . U . . . H1_98 H 0.7549 0.5924 0.6685 0.046 Uiso 1 1 calc R U . . . C2_98 C 0.7730(6) 0.5840(6) 0.6203(5) 0.057(4) Uani 1 1 d . U . . . H2_98 H 0.7895 0.6172 0.6249 0.069 Uiso 1 1 calc R U . . . C3_98 C 0.7673(6) 0.5495(6) 0.5876(5) 0.054(4) Uani 1 1 d . U . . . H3_98 H 0.7776 0.5579 0.5674 0.065 Uiso 1 1 calc R U . . . C4_98 C 0.7466(5) 0.5021(6) 0.5831(5) 0.045(3) Uani 1 1 d . U . . . H4_98 H 0.7431 0.4778 0.5606 0.054 Uiso 1 1 calc R U . . . C5_98 C 0.7307(4) 0.4911(5) 0.6133(4) 0.0256(3) Uani 1 1 d . U . . . C6_98 C 0.7109(4) 0.4412(4) 0.6106(4) 0.0256(3) Uani 1 1 d . U . . . C7_98 C 0.7054(5) 0.4030(5) 0.5802(5) 0.047(4) Uani 1 1 d . U . . . H7_98 H 0.7121 0.4070 0.5575 0.057 Uiso 1 1 calc R U . . . C8_98 C 0.6903(5) 0.3588(6) 0.5820(5) 0.049(4) Uani 1 1 d . U . . . H8_98 H 0.6861 0.3324 0.5610 0.059 Uiso 1 1 calc R U . . . C9_98 C 0.6818(5) 0.3554(5) 0.6157(4) 0.039(3) Uani 1 1 d . U . . . H9_98 H 0.6717 0.3259 0.6183 0.047 Uiso 1 1 calc R U . . . C10_98 C 0.6878(5) 0.3944(5) 0.6467(4) 0.037(3) Uani 1 1 d . U . . . H10_98 H 0.6824 0.3916 0.6702 0.045 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Al1 0.020(2) 0.023(2) 0.026(2) 0.0141(17) 0.0091(17) 0.0129(18) O1_1 0.064(6) 0.031(4) 0.049(5) 0.016(4) 0.005(4) 0.004(4) C1_1 0.041(5) 0.029(5) 0.045(5) 0.019(4) 0.008(4) 0.016(4) C2_1 0.044(6) 0.040(6) 0.043(5) 0.016(5) 0.011(5) 0.016(5) F1_1 0.056(5) 0.068(6) 0.077(6) 0.039(5) 0.035(5) 0.034(5) F2_1 0.100(8) 0.048(5) 0.057(6) 0.006(4) 0.029(5) 0.017(5) F3_1 0.047(5) 0.064(6) 0.054(5) 0.038(5) 0.023(4) 0.027(5) C3_1 0.065(7) 0.084(8) 0.078(7) 0.067(6) 0.034(5) 0.049(6) F4_1 0.089(7) 0.098(8) 0.084(6) 0.073(6) 0.049(6) 0.051(6) F5_1 0.158(10) 0.136(8) 0.129(9) 0.114(7) 0.109(8) 0.121(8) F6_1 0.047(6) 0.117(7) 0.092(6) 0.079(5) 0.022(5) 0.038(5) C4_1 0.055(7) 0.034(6) 0.083(7) 0.034(5) 0.006(6) 0.020(5) F7_1 0.082(7) 0.076(7) 0.095(6) 0.057(5) 0.009(5) 0.043(6) F8_1 0.094(7) 0.038(5) 0.106(7) 0.033(5) 0.016(6) 0.021(5) F9_1 0.103(8) 0.118(9) 0.164(10) 0.095(8) 0.061(7) 0.085(7) O1A 0.038(4) 0.045(5) 0.039(5) -0.005(5) 0.007(4) 0.029(4) O1_2 0.039(4) 0.051(5) 0.050(6) 0.006(5) 0.005(4) 0.028(4) C1_2 0.035(5) 0.045(5) 0.056(5) 0.011(4) 0.007(4) 0.030(4) C2_2 0.058(7) 0.053(7) 0.063(6) 0.014(5) 0.018(5) 0.022(6) F1_2 0.097(8) 0.100(8) 0.079(6) 0.030(6) 0.045(6) 0.046(7) F2_2 0.060(6) 0.089(8) 0.077(7) 0.022(6) 0.011(5) 0.021(6) F3_2 0.165(11) 0.069(7) 0.104(8) 0.031(6) 0.069(8) 0.071(7) C3_2 0.071(8) 0.065(8) 0.077(7) 0.020(6) 0.034(6) 0.043(7) F4_2 0.164(11) 0.119(10) 0.076(6) 0.009(6) 0.027(6) 0.048(8) F5_2 0.126(9) 0.090(7) 0.088(8) 0.046(6) 0.057(7) 0.068(7) F6_2 0.111(8) 0.111(9) 0.149(9) 0.069(8) 0.088(7) 0.088(8) C4_2 0.066(8) 0.070(7) 0.128(8) 0.055(6) 0.056(6) 0.060(7) F7_2 0.120(9) 0.062(6) 0.160(8) 0.044(6) 0.086(7) 0.045(6) F8_2 0.094(7) 0.140(9) 0.185(9) 0.124(8) 0.083(7) 0.094(7) F9_2 0.100(8) 0.098(8) 0.178(10) 0.079(8) 0.094(8) 0.072(7) O1_3 0.082(7) 0.034(5) 0.032(5) 0.019(4) 0.025(5) 0.031(5) C1_3 0.040(5) 0.031(5) 0.036(5) 0.019(4) 0.012(4) 0.019(4) C2_3 0.047(6) 0.055(7) 0.043(5) 0.022(5) 0.003(5) 0.016(6) F1_3 0.040(5) 0.099(8) 0.078(7) 0.026(6) 0.006(5) 0.012(5) F2_3 0.069(7) 0.079(6) 0.079(7) 0.041(5) -0.016(5) 0.032(6) F3_3 0.073(7) 0.061(6) 0.044(5) 0.018(4) 0.008(5) 0.013(5) C3_3 0.055(6) 0.070(7) 0.051(6) 0.034(5) 0.027(5) 0.037(6) F4_3 0.051(5) 0.105(7) 0.067(5) 0.030(5) 0.027(4) 0.052(5) F5_3 0.098(8) 0.107(7) 0.062(6) 0.029(5) 0.036(6) 0.071(6) F6_3 0.057(6) 0.085(7) 0.071(6) 0.052(5) 0.030(5) 0.027(5) C4_3 0.039(6) 0.032(5) 0.044(5) 0.013(4) 0.009(4) 0.016(5) F7_3 0.047(5) 0.047(5) 0.039(4) 0.013(4) 0.013(4) 0.023(4) F8_3 0.057(6) 0.035(5) 0.070(6) 0.024(4) 0.013(5) 0.015(4) F9_3 0.054(5) 0.061(6) 0.091(7) 0.026(5) 0.035(5) 0.034(5) O1_4 0.093(7) 0.044(6) 0.059(5) 0.030(4) 0.052(5) 0.031(6) C1_4 0.040(5) 0.040(5) 0.038(5) 0.022(4) 0.023(4) 0.024(4) C2_4 0.049(6) 0.056(7) 0.099(7) 0.045(6) 0.026(5) 0.034(5) F1_4 0.041(5) 0.058(5) 0.076(6) 0.040(5) 0.010(5) 0.018(4) F2_4 0.049(6) 0.072(7) 0.138(8) 0.038(6) 0.049(6) 0.033(5) F3_4 0.073(8) 0.089(8) 0.152(9) 0.085(7) 0.001(6) 0.030(6) C3_4 0.052(6) 0.045(6) 0.055(6) 0.019(5) 0.035(5) 0.023(5) F4_4 0.049(5) 0.054(6) 0.072(6) 0.034(5) 0.034(4) 0.019(4) F5_4 0.087(7) 0.048(5) 0.089(6) 0.031(5) 0.048(6) 0.042(5) F6_4 0.068(6) 0.046(5) 0.054(5) 0.013(4) 0.034(5) 0.009(5) C4_4 0.036(6) 0.053(6) 0.054(6) 0.034(5) 0.023(5) 0.026(5) F7_4 0.037(5) 0.094(7) 0.092(6) 0.060(6) 0.018(4) 0.032(5) F8_4 0.039(5) 0.050(5) 0.050(5) 0.030(4) 0.026(4) 0.014(4) F9_4 0.045(5) 0.044(4) 0.069(5) 0.037(4) 0.031(4) 0.025(4) Al2 0.017(2) 0.026(2) 0.038(2) 0.0126(19) 0.0105(18) 0.0099(19) O1_5 0.029(4) 0.044(7) 0.056(5) 0.020(5) 0.018(4) 0.020(4) C1_5 0.026(4) 0.062(5) 0.057(4) 0.024(4) 0.020(3) 0.026(4) C2_5 0.056(8) 0.082(8) 0.079(8) 0.045(6) 0.038(6) 0.049(7) F1_5 0.053(8) 0.100(8) 0.083(7) 0.053(7) 0.033(6) 0.052(6) F2_5 0.065(8) 0.109(11) 0.100(10) 0.070(9) 0.050(7) 0.066(8) F3_5 0.073(9) 0.080(7) 0.093(6) 0.042(5) 0.047(6) 0.062(6) C3_5 0.048(6) 0.069(6) 0.060(5) 0.030(4) 0.027(4) 0.042(5) F4_5 0.041(7) 0.066(6) 0.085(6) 0.039(5) 0.036(5) 0.035(5) F5_5 0.048(7) 0.082(10) 0.052(7) 0.018(6) 0.022(5) 0.051(6) F6_5 0.055(7) 0.096(8) 0.048(9) 0.034(7) 0.029(7) 0.052(6) C4_5 0.044(6) 0.086(7) 0.061(5) 0.030(5) 0.019(4) 0.034(5) F7_5 0.077(11) 0.082(8) 0.083(10) 0.019(7) 0.023(9) 0.042(8) F8_5 0.045(6) 0.124(11) 0.073(7) 0.039(8) 0.022(5) 0.047(7) F9_5 0.052(6) 0.101(9) 0.060(5) 0.030(5) 0.016(4) 0.037(7) O1_23 0.029(4) 0.044(7) 0.056(5) 0.020(5) 0.018(4) 0.020(4) C1_23 0.026(4) 0.062(5) 0.057(4) 0.024(4) 0.020(3) 0.026(4) C2_23 0.044(6) 0.086(7) 0.061(5) 0.030(5) 0.019(4) 0.034(5) F1_23 0.053(8) 0.100(8) 0.083(7) 0.053(7) 0.033(6) 0.052(6) F2_23 0.045(6) 0.124(11) 0.073(7) 0.039(8) 0.022(5) 0.047(7) F3_23 0.052(6) 0.101(9) 0.060(5) 0.030(5) 0.016(4) 0.037(7) C3_23 0.038(9) 0.062(8) 0.082(8) 0.032(6) 0.030(7) 0.028(7) F4_23 0.041(7) 0.066(6) 0.085(6) 0.039(5) 0.036(5) 0.035(5) F5_23 0.055(13) 0.051(11) 0.085(11) 0.029(8) 0.032(10) 0.033(10) F6_23 0.040(8) 0.077(13) 0.117(14) 0.048(11) 0.036(7) 0.030(8) C4_23 0.048(6) 0.069(6) 0.060(5) 0.030(4) 0.027(4) 0.042(5) F7_23 0.099(13) 0.092(16) 0.060(8) 0.008(8) 0.014(8) 0.085(12) F8_23 0.055(7) 0.096(8) 0.048(9) 0.034(7) 0.029(7) 0.052(6) F9_23 0.073(9) 0.080(7) 0.093(6) 0.042(5) 0.047(6) 0.062(6) O1_49 0.111(9) 0.140(9) 0.100(7) 0.092(7) 0.065(7) 0.098(8) C1_49 0.064(6) 0.058(6) 0.081(6) 0.051(5) 0.050(5) 0.047(5) C2_49 0.141(11) 0.074(8) 0.206(11) 0.027(7) 0.133(8) 0.030(8) F1_49 0.132(10) 0.162(13) 0.180(12) -0.034(9) 0.102(8) 0.012(8) F2_49 0.223(14) 0.095(10) 0.327(15) 0.100(10) 0.222(12) 0.086(10) F3_49 0.193(13) 0.070(9) 0.277(14) -0.021(9) 0.190(12) 0.003(9) C3_49 0.073(7) 0.100(9) 0.120(8) 0.079(7) 0.066(6) 0.061(7) F4_49 0.065(8) 0.171(10) 0.170(9) 0.030(8) 0.075(7) 0.036(7) F5_49 0.084(7) 0.078(7) 0.140(8) 0.074(6) 0.088(6) 0.055(6) F6_49 0.152(11) 0.259(13) 0.259(14) 0.207(12) 0.145(10) 0.173(11) C4_49 0.054(7) 0.078(8) 0.071(7) 0.049(6) 0.038(6) 0.040(6) F7_49 0.077(8) 0.086(7) 0.106(8) 0.017(6) 0.050(7) 0.030(6) F8_49 0.173(11) 0.319(16) 0.179(10) 0.206(11) 0.136(9) 0.196(12) F9_49 0.057(5) 0.055(5) 0.098(7) 0.033(5) 0.050(5) 0.034(5) O1_7 0.049(6) 0.034(4) 0.050(6) 0.021(4) 0.017(5) 0.018(4) C1_7 0.053(5) 0.031(4) 0.067(5) 0.026(4) 0.017(4) 0.016(4) C2_7 0.060(6) 0.048(6) 0.090(6) 0.040(5) 0.028(5) 0.027(5) F1_7 0.068(11) 0.062(8) 0.103(7) 0.044(6) 0.033(6) 0.041(9) F2_7 0.054(6) 0.051(6) 0.112(9) 0.046(5) 0.029(6) 0.023(5) F3_7 0.111(8) 0.065(10) 0.097(7) 0.053(7) 0.042(6) 0.048(8) C3_7 0.103(7) 0.058(7) 0.086(7) 0.043(5) 0.033(5) 0.047(6) F4_7 0.119(8) 0.113(9) 0.129(11) 0.086(9) 0.073(8) 0.084(7) F5_7 0.133(11) 0.058(8) 0.084(8) 0.040(6) 0.031(6) 0.063(8) F6_7 0.090(9) 0.027(7) 0.057(10) 0.023(6) 0.037(7) 0.029(6) C4_7 0.089(7) 0.056(7) 0.069(6) 0.026(5) 0.022(5) 0.039(6) F7_7 0.117(9) 0.057(10) 0.056(9) 0.015(8) 0.033(7) 0.048(8) F8_7 0.103(8) 0.066(7) 0.081(9) 0.016(6) 0.026(6) 0.034(6) F9_7 0.100(10) 0.118(16) 0.068(11) 0.041(11) 0.024(8) 0.067(11) O1_8 0.047(6) 0.038(6) 0.051(4) 0.024(4) 0.024(4) 0.022(5) C1_8 0.039(4) 0.043(5) 0.050(4) 0.022(4) 0.020(3) 0.021(4) C2_8 0.047(5) 0.059(6) 0.071(6) 0.033(5) 0.032(4) 0.030(5) F1_8 0.067(6) 0.078(6) 0.096(9) 0.049(6) 0.051(6) 0.052(5) F2_8 0.053(10) 0.079(7) 0.077(6) 0.030(5) 0.038(6) 0.030(7) F3_8 0.039(5) 0.067(6) 0.086(8) 0.040(5) 0.032(5) 0.030(4) C3_8 0.047(8) 0.046(7) 0.058(7) 0.029(6) 0.024(6) 0.024(6) F4_8 0.063(9) 0.065(10) 0.056(9) 0.038(8) 0.024(7) 0.046(8) F5_8 0.053(6) 0.052(6) 0.074(8) 0.032(6) 0.030(6) 0.023(5) F6_8 0.077(10) 0.067(10) 0.057(7) 0.031(6) 0.018(6) 0.038(8) C4_8 0.047(5) 0.052(6) 0.059(5) 0.023(5) 0.017(4) 0.020(5) F7_8 0.039(5) 0.060(8) 0.065(6) 0.021(6) 0.008(4) 0.017(5) F8_8 0.066(8) 0.052(8) 0.057(5) 0.017(5) 0.017(5) 0.018(8) F9_8 0.058(7) 0.053(6) 0.067(8) 0.029(6) 0.019(7) 0.019(6) O1_22 0.047(6) 0.038(6) 0.051(4) 0.024(4) 0.024(4) 0.022(5) C1_22 0.039(4) 0.043(5) 0.050(4) 0.022(4) 0.020(3) 0.021(4) C2_22 0.047(5) 0.059(6) 0.071(6) 0.033(5) 0.032(4) 0.030(5) F1_22 0.053(6) 0.052(6) 0.074(8) 0.032(6) 0.030(6) 0.023(5) F2_22 0.053(10) 0.079(7) 0.077(6) 0.030(5) 0.038(6) 0.030(7) F3_22 0.039(5) 0.067(6) 0.086(8) 0.040(5) 0.032(5) 0.030(4) C3_22 0.062(8) 0.046(8) 0.073(8) 0.027(6) 0.030(7) 0.032(7) F4_22 0.058(7) 0.053(6) 0.067(8) 0.029(6) 0.019(7) 0.019(6) F5_22 0.067(6) 0.078(6) 0.096(9) 0.049(6) 0.051(6) 0.052(5) F6_22 0.093(13) 0.032(9) 0.070(8) 0.028(6) 0.035(7) 0.024(8) C4_22 0.047(5) 0.052(6) 0.059(5) 0.023(5) 0.017(4) 0.020(5) F7_22 0.039(5) 0.060(8) 0.065(6) 0.021(6) 0.008(4) 0.017(5) F8_22 0.066(8) 0.052(8) 0.057(5) 0.017(5) 0.017(5) 0.018(8) F9_22 0.068(13) 0.057(8) 0.049(11) 0.018(7) -0.002(9) 0.029(8) O1_9 0.049(6) 0.034(4) 0.050(6) 0.021(4) 0.017(5) 0.018(4) C1_9 0.053(5) 0.031(4) 0.067(5) 0.026(4) 0.017(4) 0.016(4) C2_9 0.089(7) 0.056(7) 0.069(6) 0.026(5) 0.022(5) 0.039(6) F1_9 0.119(8) 0.113(9) 0.129(11) 0.086(9) 0.073(8) 0.084(7) F2_9 0.103(8) 0.066(7) 0.081(9) 0.016(6) 0.026(6) 0.034(6) F3_9 0.117(9) 0.057(10) 0.056(9) 0.015(8) 0.033(7) 0.048(8) C3_9 0.060(6) 0.048(6) 0.090(6) 0.040(5) 0.028(5) 0.027(5) F4_9 0.068(11) 0.062(8) 0.103(7) 0.044(6) 0.033(6) 0.041(9) F5_9 0.056(10) 0.049(10) 0.090(9) 0.037(8) 0.011(8) 0.022(8) F6_9 0.054(6) 0.051(6) 0.112(9) 0.046(5) 0.029(6) 0.023(5) C4_9 0.103(7) 0.058(7) 0.086(7) 0.043(5) 0.033(5) 0.047(6) F7_9 0.111(8) 0.065(10) 0.097(7) 0.053(7) 0.042(6) 0.048(8) F8_9 0.133(11) 0.058(8) 0.084(8) 0.040(6) 0.031(6) 0.063(8) F9_9 0.124(9) 0.069(10) 0.133(12) 0.055(9) 0.006(8) 0.055(8) Al3 0.033(2) 0.048(3) 0.037(2) 0.028(2) 0.024(2) 0.031(2) O1_10 0.024(8) 0.032(5) 0.047(7) 0.021(5) 0.018(6) 0.020(5) C1_10 0.052(5) 0.043(4) 0.057(4) 0.033(4) 0.030(4) 0.032(4) C2_10 0.077(6) 0.046(6) 0.060(5) 0.030(4) 0.030(5) 0.044(5) F1_10 0.081(6) 0.067(7) 0.071(10) 0.036(7) 0.036(6) 0.057(5) F2_10 0.095(10) 0.035(6) 0.047(9) 0.022(6) 0.028(8) 0.044(7) F3_10 0.096(8) 0.032(6) 0.052(5) 0.022(5) 0.023(5) 0.039(6) C3_10 0.064(6) 0.045(6) 0.089(6) 0.047(5) 0.048(5) 0.036(5) F4_10 0.078(8) 0.054(6) 0.102(7) 0.059(6) 0.067(6) 0.047(6) F5_10 0.053(6) 0.054(6) 0.095(7) 0.050(6) 0.046(5) 0.031(5) F6_10 0.068(10) 0.054(10) 0.078(8) 0.045(7) 0.048(7) 0.041(8) C4_10 0.068(6) 0.047(6) 0.062(5) 0.031(4) 0.025(4) 0.039(5) F7_10 0.098(10) 0.060(6) 0.058(5) 0.039(5) 0.032(6) 0.056(7) F8_10 0.080(12) 0.056(8) 0.072(10) 0.034(7) 0.009(9) 0.047(8) F9_10 0.065(6) 0.059(7) 0.070(7) 0.039(6) 0.020(5) 0.039(6) O1_25 0.024(8) 0.032(5) 0.047(7) 0.021(5) 0.018(6) 0.020(5) C1_25 0.052(5) 0.043(4) 0.057(4) 0.033(4) 0.030(4) 0.032(4) C2_25 0.068(6) 0.047(6) 0.062(5) 0.031(4) 0.025(4) 0.039(5) F1_25 0.065(6) 0.059(7) 0.070(7) 0.039(6) 0.020(5) 0.039(6) F2_25 0.098(10) 0.060(6) 0.058(5) 0.039(5) 0.032(6) 0.056(7) F3_25 0.064(10) 0.037(8) 0.062(8) 0.033(6) 0.031(7) 0.027(8) C3_25 0.064(6) 0.045(6) 0.089(6) 0.047(5) 0.048(5) 0.036(5) F4_25 0.053(6) 0.054(6) 0.095(7) 0.050(6) 0.046(5) 0.031(5) F5_25 0.078(8) 0.054(6) 0.102(7) 0.059(6) 0.067(6) 0.047(6) F6_25 0.098(10) 0.047(7) 0.093(10) 0.050(7) 0.062(8) 0.051(7) C4_25 0.077(6) 0.046(6) 0.060(5) 0.030(4) 0.030(5) 0.044(5) F7_25 0.096(8) 0.032(6) 0.052(5) 0.022(5) 0.023(5) 0.039(6) F8_25 0.087(9) 0.047(8) 0.069(9) 0.035(7) 0.037(8) 0.048(7) F9_25 0.081(6) 0.067(7) 0.071(10) 0.036(7) 0.036(6) 0.057(5) O1_11 0.036(5) 0.036(4) 0.041(4) 0.030(3) 0.025(4) 0.026(4) C1_11 0.039(4) 0.041(4) 0.040(4) 0.026(3) 0.022(3) 0.027(4) C2_11 0.040(7) 0.039(8) 0.042(6) 0.023(5) 0.020(5) 0.026(6) F1_11 0.041(8) 0.034(7) 0.026(7) 0.015(6) 0.004(6) 0.014(6) F2_11 0.051(9) 0.043(7) 0.041(6) 0.014(5) 0.011(6) 0.031(7) F3_11 0.034(6) 0.044(8) 0.050(8) 0.024(7) 0.018(6) 0.026(6) C3_11 0.046(6) 0.039(5) 0.047(5) 0.027(4) 0.020(4) 0.026(4) F4_11 0.065(8) 0.034(9) 0.041(6) 0.024(6) 0.028(6) 0.036(7) F5_11 0.051(6) 0.031(5) 0.060(6) 0.027(5) 0.029(5) 0.023(5) F6_11 0.086(11) 0.037(8) 0.055(7) 0.023(6) 0.040(7) 0.037(8) C4_11 0.043(6) 0.051(7) 0.046(5) 0.027(5) 0.025(4) 0.028(5) F7_11 0.061(9) 0.070(10) 0.050(8) 0.026(7) 0.030(7) 0.052(8) F8_11 0.050(9) 0.063(10) 0.043(6) 0.023(6) 0.024(6) 0.029(8) F9_11 0.042(5) 0.053(7) 0.048(6) 0.024(5) 0.029(4) 0.026(5) O1_24 0.036(5) 0.036(4) 0.041(4) 0.030(3) 0.025(4) 0.026(4) C1_24 0.039(4) 0.041(4) 0.040(4) 0.026(3) 0.022(3) 0.027(4) C2_24 0.043(6) 0.051(7) 0.046(5) 0.027(5) 0.025(4) 0.028(5) F1_24 0.042(5) 0.053(7) 0.048(6) 0.024(5) 0.029(4) 0.026(5) F2_24 0.059(11) 0.070(9) 0.048(8) 0.026(7) 0.023(8) 0.047(9) F3_24 0.063(10) 0.058(10) 0.051(7) 0.037(7) 0.036(7) 0.040(9) C3_24 0.039(7) 0.036(7) 0.045(6) 0.022(5) 0.017(5) 0.025(6) F4_24 0.051(6) 0.031(5) 0.060(6) 0.027(5) 0.029(5) 0.023(5) F5_24 0.034(6) 0.044(8) 0.050(8) 0.024(7) 0.018(6) 0.026(6) F6_24 0.040(9) 0.050(8) 0.049(7) 0.010(6) 0.013(6) 0.026(7) C4_24 0.046(6) 0.039(5) 0.047(5) 0.027(4) 0.020(4) 0.026(4) F7_24 0.044(9) 0.050(9) 0.048(7) 0.033(7) 0.020(7) 0.035(8) F8_24 0.053(9) 0.036(6) 0.057(8) 0.031(5) 0.016(7) 0.027(6) F9_24 0.035(6) 0.037(8) 0.051(9) 0.024(7) 0.017(5) 0.022(6) O1_42 0.025(5) 0.045(8) 0.035(5) 0.026(5) 0.019(4) 0.022(6) C1_42 0.027(4) 0.044(4) 0.037(4) 0.026(3) 0.020(3) 0.021(4) C2_42 0.044(6) 0.046(5) 0.049(5) 0.026(4) 0.023(4) 0.020(4) F1_42 0.052(7) 0.041(5) 0.064(7) 0.030(5) 0.033(5) 0.018(5) F2_42 0.054(10) 0.078(13) 0.071(10) 0.041(9) 0.037(9) 0.030(9) F3_42 0.038(8) 0.044(6) 0.049(5) 0.018(4) 0.016(4) 0.009(5) C3_42 0.039(6) 0.062(7) 0.047(5) 0.033(5) 0.025(4) 0.035(5) F4_42 0.052(7) 0.060(6) 0.057(6) 0.033(5) 0.024(6) 0.042(6) F5_42 0.043(8) 0.074(12) 0.049(4) 0.040(5) 0.024(5) 0.041(9) F6_42 0.037(6) 0.085(8) 0.053(7) 0.040(7) 0.024(5) 0.040(6) C4_42 0.026(5) 0.038(5) 0.036(4) 0.023(3) 0.019(3) 0.019(4) F7_42 0.025(6) 0.036(4) 0.034(5) 0.017(4) 0.018(4) 0.019(4) F8_42 0.039(6) 0.052(10) 0.039(6) 0.029(7) 0.027(6) 0.031(7) F9_42 0.027(8) 0.038(6) 0.039(5) 0.029(5) 0.022(6) 0.020(7) O1_12 0.025(5) 0.045(8) 0.035(5) 0.026(5) 0.019(4) 0.022(6) C1_12 0.027(4) 0.044(4) 0.037(4) 0.026(3) 0.020(3) 0.021(4) C2_12 0.039(6) 0.062(7) 0.047(5) 0.033(5) 0.025(4) 0.035(5) F1_12 0.043(8) 0.074(12) 0.049(4) 0.040(5) 0.024(5) 0.041(9) F2_12 0.037(6) 0.085(8) 0.053(7) 0.040(7) 0.024(5) 0.040(6) F3_12 0.052(7) 0.060(6) 0.057(6) 0.033(5) 0.024(6) 0.042(6) C3_12 0.026(5) 0.038(5) 0.036(4) 0.023(3) 0.019(3) 0.019(4) F4_12 0.027(8) 0.038(6) 0.039(5) 0.029(5) 0.022(6) 0.020(7) F5_12 0.025(6) 0.036(4) 0.034(5) 0.017(4) 0.018(4) 0.019(4) F6_12 0.039(6) 0.052(10) 0.039(6) 0.029(7) 0.027(6) 0.031(7) C4_12 0.044(6) 0.046(5) 0.049(5) 0.026(4) 0.023(4) 0.020(4) F7_12 0.053(7) 0.040(8) 0.058(8) 0.035(7) 0.033(6) 0.024(6) F8_12 0.052(7) 0.041(5) 0.064(7) 0.030(5) 0.033(5) 0.018(5) F9_12 0.038(8) 0.044(6) 0.049(5) 0.018(4) 0.016(4) 0.009(5) O1_13 0.042(5) 0.154(9) 0.073(6) 0.063(6) 0.034(4) 0.066(5) C1_13 0.030(5) 0.069(6) 0.077(6) 0.045(5) 0.032(4) 0.038(5) C2_13 0.036(6) 0.058(7) 0.090(7) 0.043(5) 0.029(5) 0.030(6) F1_13 0.047(6) 0.061(6) 0.174(8) 0.008(6) 0.024(6) 0.032(5) F2_13 0.038(5) 0.081(7) 0.145(8) 0.085(6) 0.036(5) 0.038(5) F3_13 0.043(5) 0.078(6) 0.092(6) 0.064(5) 0.036(5) 0.039(5) C3_13 0.025(6) 0.052(6) 0.115(7) 0.042(5) 0.044(5) 0.018(5) F4_13 0.078(8) 0.119(8) 0.272(12) 0.145(9) 0.106(8) 0.071(7) F5_13 0.048(6) 0.047(6) 0.166(9) 0.029(6) 0.062(6) 0.026(5) F6_13 0.048(6) 0.057(6) 0.112(7) 0.009(5) 0.025(5) 0.027(5) C4_13 0.044(6) 0.159(10) 0.061(7) 0.048(6) 0.027(5) 0.065(7) F7_13 0.100(8) 0.342(15) 0.149(9) 0.181(11) 0.103(8) 0.165(10) F8_13 0.029(4) 0.099(7) 0.078(6) 0.053(5) 0.030(4) 0.046(5) F9_13 0.052(6) 0.180(9) 0.093(8) 0.015(6) 0.032(6) 0.070(7) Al4 0.014(2) 0.020(2) 0.039(2) 0.0161(19) 0.0086(18) 0.0107(18) O1_14 0.015(3) 0.027(6) 0.039(5) 0.015(4) 0.011(3) 0.015(4) C1_14 0.014(4) 0.035(4) 0.037(4) 0.015(3) 0.010(3) 0.015(3) C2_14 0.025(7) 0.047(7) 0.039(6) 0.015(5) 0.010(5) 0.025(6) F1_14 0.072(6) 0.051(5) 0.058(7) 0.026(4) 0.027(6) 0.044(5) F2_14 0.029(6) 0.053(10) 0.039(5) 0.014(6) 0.015(4) 0.026(7) F3_14 0.023(5) 0.053(6) 0.036(6) 0.014(4) 0.010(4) 0.019(4) C3_14 0.032(7) 0.051(7) 0.060(7) 0.032(5) 0.023(5) 0.023(6) F4_14 0.022(10) 0.041(6) 0.073(6) 0.028(5) 0.019(6) 0.013(7) F5_14 0.046(6) 0.069(6) 0.061(6) 0.041(5) 0.031(5) 0.041(5) F6_14 0.030(6) 0.079(7) 0.082(9) 0.046(6) 0.030(6) 0.025(5) C4_14 0.016(6) 0.050(7) 0.039(6) 0.018(5) 0.009(5) 0.018(6) F7_14 0.029(5) 0.049(7) 0.046(4) 0.012(4) 0.007(4) 0.015(6) F8_14 0.033(6) 0.073(10) 0.059(7) 0.034(7) 0.023(5) 0.038(6) F9_14 0.028(10) 0.062(8) 0.055(5) 0.032(5) 0.017(6) 0.022(7) O1_48 0.015(3) 0.027(6) 0.039(5) 0.015(4) 0.011(3) 0.015(4) C1_48 0.014(4) 0.035(4) 0.037(4) 0.015(3) 0.010(3) 0.015(3) C2_48 0.018(7) 0.035(7) 0.047(6) 0.014(5) 0.008(5) 0.009(5) F1_48 0.022(10) 0.041(6) 0.073(6) 0.028(5) 0.019(6) 0.013(7) F2_48 0.030(6) 0.079(7) 0.082(9) 0.046(6) 0.030(6) 0.025(5) F3_48 0.029(5) 0.049(7) 0.046(4) 0.012(4) 0.007(4) 0.015(6) C3_48 0.033(8) 0.046(7) 0.054(7) 0.028(5) 0.022(5) 0.030(6) F4_48 0.072(6) 0.051(5) 0.058(7) 0.026(4) 0.027(6) 0.044(5) F5_48 0.028(10) 0.062(8) 0.055(5) 0.032(5) 0.017(6) 0.022(7) F6_48 0.033(6) 0.073(10) 0.059(7) 0.034(7) 0.023(5) 0.038(6) C4_48 0.022(7) 0.047(8) 0.041(6) 0.017(5) 0.011(5) 0.020(6) F7_48 0.023(5) 0.053(6) 0.036(6) 0.014(4) 0.010(4) 0.019(4) F8_48 0.029(6) 0.053(10) 0.039(5) 0.014(6) 0.015(4) 0.026(7) F9_48 0.046(6) 0.069(6) 0.061(6) 0.041(5) 0.031(5) 0.041(5) O1_15 0.035(5) 0.022(4) 0.086(7) 0.020(4) 0.027(5) 0.007(4) C1_15 0.028(5) 0.032(5) 0.124(6) 0.041(5) 0.028(5) 0.016(4) C2_15 0.058(7) 0.074(8) 0.131(7) 0.062(6) 0.037(6) 0.039(6) F1_15 0.064(6) 0.101(8) 0.143(9) 0.078(7) 0.034(6) 0.052(6) F2_15 0.117(9) 0.097(7) 0.175(11) 0.086(7) 0.056(8) 0.081(7) F3_15 0.134(10) 0.096(8) 0.174(9) 0.096(7) 0.104(8) 0.082(8) C3_15 0.028(6) 0.044(7) 0.136(8) 0.035(6) 0.021(5) 0.017(5) F4_15 0.046(6) 0.092(8) 0.139(7) 0.020(6) -0.003(5) 0.036(6) F5_15 0.032(5) 0.056(5) 0.127(8) 0.040(5) 0.029(5) 0.029(5) F6_15 0.052(6) 0.059(6) 0.174(10) 0.054(7) 0.037(7) 0.022(5) C4_15 0.044(7) 0.054(7) 0.131(8) 0.025(6) 0.018(6) 0.028(6) F7_15 0.092(8) 0.094(8) 0.118(7) 0.031(6) 0.020(6) 0.060(7) F8_15 0.073(7) 0.048(5) 0.202(12) 0.044(6) 0.046(7) 0.036(5) F9_15 0.053(5) 0.067(6) 0.106(7) 0.028(6) 0.027(5) 0.048(5) O1_16 0.032(5) 0.051(5) 0.041(4) 0.016(4) 0.012(4) 0.030(5) C1_16 0.029(5) 0.045(5) 0.039(4) 0.019(4) 0.015(4) 0.025(4) C2_16 0.041(6) 0.067(7) 0.049(5) 0.031(5) 0.017(4) 0.039(5) F1_16 0.068(6) 0.079(6) 0.099(7) 0.051(5) 0.022(5) 0.054(5) F2_16 0.062(6) 0.124(8) 0.044(4) 0.039(5) 0.021(4) 0.062(6) F3_16 0.034(4) 0.066(5) 0.040(5) 0.022(4) 0.011(4) 0.036(4) C3_16 0.042(6) 0.042(6) 0.051(6) 0.020(4) 0.018(5) 0.030(5) F4_16 0.043(5) 0.054(5) 0.077(6) 0.036(5) 0.023(4) 0.037(4) F5_16 0.038(5) 0.052(5) 0.071(6) 0.028(5) 0.021(4) 0.026(4) F6_16 0.060(6) 0.051(5) 0.068(5) 0.007(4) 0.012(4) 0.036(5) C4_16 0.038(6) 0.062(7) 0.055(6) 0.028(5) 0.025(5) 0.034(5) F7_16 0.038(5) 0.074(6) 0.065(5) 0.029(5) 0.028(4) 0.037(5) F8_16 0.059(6) 0.090(6) 0.055(5) 0.023(5) 0.027(5) 0.049(5) F9_16 0.071(7) 0.093(7) 0.101(7) 0.071(6) 0.052(6) 0.048(6) O1_17 0.038(5) 0.053(6) 0.052(5) 0.037(4) 0.020(4) 0.034(5) C1_17 0.037(5) 0.065(6) 0.048(5) 0.035(4) 0.019(4) 0.038(5) C2_17 0.074(7) 0.080(7) 0.089(7) 0.058(6) 0.050(6) 0.059(6) F1_17 0.084(7) 0.063(6) 0.114(7) 0.048(5) 0.049(5) 0.039(5) F2_17 0.098(8) 0.195(11) 0.185(10) 0.166(9) 0.095(7) 0.114(8) F3_17 0.044(5) 0.065(6) 0.060(5) 0.037(5) 0.028(4) 0.037(5) C3_17 0.053(7) 0.085(7) 0.066(6) 0.026(5) 0.016(5) 0.043(6) F4_17 0.034(5) 0.112(8) 0.086(7) 0.033(6) 0.011(5) 0.025(5) F5_17 0.054(6) 0.099(7) 0.060(6) 0.005(5) 0.009(5) 0.054(6) F6_17 0.093(8) 0.144(10) 0.056(5) 0.028(6) 0.013(5) 0.082(8) C4_17 0.045(6) 0.078(7) 0.071(6) 0.044(5) 0.028(5) 0.043(6) F7_17 0.036(5) 0.055(5) 0.072(5) 0.038(4) 0.032(4) 0.031(4) F8_17 0.037(5) 0.078(6) 0.055(5) 0.024(5) 0.013(4) 0.044(5) F9_17 0.097(7) 0.072(5) 0.074(6) 0.038(5) 0.043(5) 0.062(5) Al5 0.017(2) 0.027(2) 0.029(2) 0.0150(18) 0.0094(18) 0.0144(19) O1_18 0.031(5) 0.036(5) 0.041(5) 0.025(4) 0.017(4) 0.020(4) C1_18 0.041(5) 0.031(5) 0.037(5) 0.022(4) 0.022(4) 0.017(4) C2_18 0.061(7) 0.064(7) 0.060(6) 0.044(5) 0.023(5) 0.032(6) F1_18 0.075(7) 0.076(6) 0.055(5) 0.036(4) 0.011(5) 0.028(5) F2_18 0.077(7) 0.083(6) 0.079(7) 0.065(6) 0.034(6) 0.042(5) F3_18 0.071(6) 0.094(7) 0.099(7) 0.071(6) 0.042(6) 0.055(6) C3_18 0.060(7) 0.034(6) 0.040(5) 0.021(4) 0.021(5) 0.018(5) F4_18 0.071(6) 0.035(5) 0.048(5) 0.016(4) -0.001(4) 0.004(5) F5_18 0.092(7) 0.043(5) 0.077(6) 0.026(5) 0.043(5) 0.037(5) F6_18 0.065(6) 0.032(5) 0.064(6) 0.030(4) 0.030(5) 0.015(4) C4_18 0.064(7) 0.050(6) 0.062(6) 0.037(5) 0.040(5) 0.035(6) F7_18 0.069(6) 0.094(7) 0.083(6) 0.058(6) 0.044(5) 0.052(6) F8_18 0.083(7) 0.062(6) 0.070(6) 0.043(5) 0.053(5) 0.042(5) F9_18 0.101(7) 0.054(5) 0.078(6) 0.028(4) 0.064(5) 0.043(5) O1_19 0.019(4) 0.028(4) 0.036(4) 0.018(3) 0.013(3) 0.014(4) C1_19 0.026(5) 0.031(5) 0.034(4) 0.019(4) 0.015(3) 0.020(4) C2_19 0.021(5) 0.029(5) 0.043(5) 0.020(4) 0.014(4) 0.018(4) F1_19 0.041(4) 0.033(4) 0.062(5) 0.030(4) 0.018(4) 0.021(4) F2_19 0.037(4) 0.051(5) 0.051(5) 0.025(4) 0.019(4) 0.037(4) F3_19 0.044(5) 0.057(5) 0.045(4) 0.025(4) 0.010(4) 0.036(4) C3_19 0.034(5) 0.029(5) 0.042(5) 0.016(4) 0.021(4) 0.020(4) F4_19 0.045(5) 0.036(4) 0.072(6) 0.037(4) 0.039(4) 0.029(4) F5_19 0.025(4) 0.044(5) 0.045(4) 0.017(4) 0.020(3) 0.017(4) F6_19 0.032(4) 0.032(4) 0.045(4) 0.020(4) 0.027(4) 0.018(4) C4_19 0.030(5) 0.042(6) 0.038(5) 0.021(4) 0.015(4) 0.025(4) F7_19 0.038(5) 0.058(5) 0.044(5) 0.033(4) 0.017(4) 0.032(4) F8_19 0.025(4) 0.051(5) 0.036(4) 0.012(4) 0.013(4) 0.023(4) F9_19 0.025(4) 0.043(4) 0.039(4) 0.019(4) 0.017(3) 0.021(3) O1_20 0.022(4) 0.026(4) 0.044(5) 0.016(3) 0.011(3) 0.015(3) C1_20 0.024(5) 0.016(4) 0.046(5) 0.011(4) 0.011(4) 0.010(4) C2_20 0.035(6) 0.031(6) 0.043(5) 0.008(4) 0.015(4) 0.014(5) F1_20 0.038(4) 0.040(5) 0.070(6) 0.014(4) 0.028(4) 0.017(4) F2_20 0.057(6) 0.040(4) 0.058(5) 0.006(4) 0.027(4) 0.020(4) F3_20 0.040(5) 0.051(5) 0.045(5) 0.022(4) 0.020(4) 0.020(4) C3_20 0.027(5) 0.025(5) 0.045(5) 0.017(4) 0.013(4) 0.013(4) F4_20 0.026(4) 0.052(5) 0.052(5) 0.030(4) 0.017(4) 0.021(4) F5_20 0.031(4) 0.046(4) 0.054(5) 0.031(4) 0.014(4) 0.028(4) F6_20 0.031(4) 0.042(5) 0.049(4) 0.014(4) 0.005(3) 0.012(4) C4_20 0.022(5) 0.026(5) 0.057(6) 0.020(4) 0.010(4) 0.012(4) F7_20 0.038(5) 0.040(5) 0.057(4) 0.025(4) 0.012(4) 0.026(4) F8_20 0.034(4) 0.025(4) 0.078(6) 0.022(4) 0.014(4) 0.010(3) F9_20 0.034(4) 0.042(5) 0.084(6) 0.025(5) 0.018(4) 0.025(4) O1_21 0.020(4) 0.058(6) 0.039(5) 0.017(5) 0.006(4) 0.028(5) C1_21 0.025(5) 0.068(6) 0.042(5) 0.021(4) 0.010(4) 0.035(4) C2_21 0.042(6) 0.090(7) 0.063(6) 0.039(5) 0.025(5) 0.052(6) F1_21 0.083(7) 0.117(7) 0.053(5) 0.040(5) 0.031(5) 0.084(6) F2_21 0.051(5) 0.087(6) 0.059(5) 0.034(5) 0.025(4) 0.060(5) F3_21 0.035(4) 0.090(6) 0.086(6) 0.052(5) 0.025(4) 0.037(4) C3_21 0.049(7) 0.092(7) 0.049(6) 0.010(5) 0.003(5) 0.057(6) F4_21 0.094(8) 0.168(10) 0.055(5) 0.032(6) 0.024(5) 0.108(8) F5_21 0.060(6) 0.090(6) 0.126(9) 0.010(6) 0.003(6) 0.054(5) F6_21 0.040(5) 0.077(6) 0.050(5) 0.017(5) 0.012(4) 0.047(5) C4_21 0.036(6) 0.070(6) 0.055(6) 0.022(5) 0.008(4) 0.036(5) F7_21 0.054(6) 0.143(9) 0.081(7) 0.054(6) 0.029(5) 0.048(6) F8_21 0.025(4) 0.068(6) 0.057(5) 0.018(4) 0.004(4) 0.030(4) F9_21 0.057(6) 0.061(6) 0.070(6) 0.020(5) 0.003(5) 0.038(5) Al6 0.024(2) 0.025(2) 0.026(2) 0.0168(18) 0.0142(18) 0.0175(19) O1_26 0.029(4) 0.032(5) 0.041(5) 0.023(4) 0.020(4) 0.022(4) C1_26 0.033(5) 0.040(5) 0.058(5) 0.033(4) 0.029(4) 0.025(4) C2_26 0.056(6) 0.077(7) 0.090(7) 0.058(6) 0.049(5) 0.054(6) F1_26 0.106(7) 0.078(6) 0.109(7) 0.064(5) 0.079(6) 0.076(6) F2_26 0.085(7) 0.110(7) 0.100(6) 0.078(6) 0.056(5) 0.085(6) F3_26 0.058(5) 0.126(8) 0.127(8) 0.092(7) 0.061(5) 0.070(5) C3_26 0.031(6) 0.038(5) 0.056(6) 0.025(4) 0.027(4) 0.018(5) F4_26 0.048(5) 0.045(5) 0.082(6) 0.039(5) 0.043(5) 0.015(4) F5_26 0.050(5) 0.044(5) 0.054(5) 0.031(4) 0.027(4) 0.031(4) F6_26 0.033(5) 0.065(6) 0.060(5) 0.028(4) 0.014(4) 0.012(4) C4_26 0.039(6) 0.044(6) 0.055(5) 0.028(4) 0.029(4) 0.024(5) F7_26 0.071(6) 0.048(5) 0.057(5) 0.016(4) 0.044(5) 0.014(4) F8_26 0.049(5) 0.061(5) 0.069(6) 0.034(5) 0.046(4) 0.035(4) F9_26 0.058(5) 0.073(6) 0.050(5) 0.041(5) 0.032(4) 0.044(5) O1_27 0.025(4) 0.035(5) 0.037(4) 0.018(4) 0.005(3) 0.019(4) C1_27 0.025(5) 0.037(5) 0.037(4) 0.024(4) 0.009(3) 0.021(4) C2_27 0.036(6) 0.040(5) 0.039(5) 0.018(4) 0.008(4) 0.020(5) F1_27 0.045(5) 0.040(4) 0.051(5) 0.020(4) 0.009(4) 0.019(4) F2_27 0.049(5) 0.041(5) 0.048(5) 0.018(4) 0.019(4) 0.030(4) F3_27 0.033(4) 0.057(5) 0.039(4) 0.023(4) 0.007(3) 0.025(4) C3_27 0.037(6) 0.042(5) 0.043(5) 0.029(4) 0.015(4) 0.025(5) F4_27 0.051(5) 0.040(4) 0.040(4) 0.024(3) 0.018(4) 0.027(4) F5_27 0.043(5) 0.040(5) 0.053(5) 0.032(4) 0.024(4) 0.018(4) F6_27 0.050(5) 0.063(6) 0.052(5) 0.042(4) 0.022(4) 0.043(5) C4_27 0.033(5) 0.045(6) 0.051(6) 0.033(4) 0.020(4) 0.025(5) F7_27 0.034(4) 0.051(5) 0.063(5) 0.041(4) 0.026(4) 0.026(4) F8_27 0.042(5) 0.052(5) 0.065(5) 0.031(4) 0.031(4) 0.032(4) F9_27 0.028(4) 0.052(5) 0.062(5) 0.027(4) 0.016(4) 0.021(4) O1_28 0.036(5) 0.024(4) 0.034(4) 0.016(3) 0.012(4) 0.015(4) C1_28 0.034(5) 0.025(5) 0.033(4) 0.013(4) 0.009(4) 0.017(4) C2_28 0.047(6) 0.044(6) 0.047(6) 0.023(5) 0.023(5) 0.024(5) F1_28 0.072(6) 0.068(6) 0.063(6) 0.038(5) 0.031(5) 0.051(5) F2_28 0.038(5) 0.040(4) 0.050(5) 0.022(4) 0.023(4) 0.012(4) F3_28 0.069(6) 0.054(5) 0.049(4) 0.018(4) 0.032(4) 0.031(5) C3_28 0.061(7) 0.046(6) 0.042(5) 0.021(5) 0.012(5) 0.034(5) F4_28 0.080(6) 0.046(5) 0.032(5) 0.021(4) 0.009(4) 0.036(4) F5_28 0.086(7) 0.061(6) 0.040(4) 0.014(4) -0.002(4) 0.046(5) F6_28 0.057(5) 0.065(6) 0.057(6) 0.025(5) 0.003(4) 0.044(5) C4_28 0.046(6) 0.026(5) 0.039(5) 0.017(4) 0.015(5) 0.018(5) F7_28 0.067(6) 0.029(4) 0.043(4) 0.012(4) 0.018(4) 0.027(4) F8_28 0.043(5) 0.039(5) 0.078(6) 0.028(5) 0.020(4) 0.014(4) F9_28 0.057(5) 0.042(5) 0.048(4) 0.028(4) 0.020(4) 0.030(4) O1_29 0.033(5) 0.028(4) 0.036(5) 0.021(4) 0.009(4) 0.019(4) C1_29 0.045(5) 0.032(5) 0.047(5) 0.026(4) 0.018(4) 0.024(4) C2_29 0.087(7) 0.046(6) 0.058(5) 0.033(5) 0.029(5) 0.048(6) F1_29 0.098(7) 0.051(5) 0.042(5) 0.025(4) 0.021(5) 0.055(5) F2_29 0.087(6) 0.070(6) 0.066(6) 0.042(5) 0.040(5) 0.063(5) F3_29 0.089(7) 0.041(4) 0.055(6) 0.022(4) 0.018(5) 0.042(5) C3_29 0.061(6) 0.043(6) 0.046(5) 0.025(5) 0.021(5) 0.036(5) F4_29 0.076(6) 0.051(5) 0.046(4) 0.035(4) 0.033(4) 0.048(5) F5_29 0.051(5) 0.063(5) 0.067(6) 0.036(5) 0.019(4) 0.044(4) F6_29 0.097(7) 0.047(5) 0.049(5) 0.029(4) 0.016(5) 0.051(5) C4_29 0.050(6) 0.041(6) 0.075(6) 0.036(5) 0.025(5) 0.022(5) F7_29 0.073(6) 0.044(5) 0.089(7) 0.045(5) 0.037(5) 0.022(5) F8_29 0.049(5) 0.049(5) 0.090(6) 0.042(5) 0.042(5) 0.024(4) F9_29 0.053(6) 0.047(5) 0.087(6) 0.036(5) 0.008(4) 0.013(5) Al7 0.025(2) 0.021(2) 0.035(2) 0.0148(18) 0.0146(18) 0.0115(18) O1_30 0.028(4) 0.034(4) 0.038(4) 0.016(4) 0.008(3) 0.018(3) C1_30 0.024(5) 0.036(5) 0.054(5) 0.018(4) 0.005(4) 0.018(4) C2_30 0.033(6) 0.041(6) 0.063(6) 0.011(5) 0.012(5) 0.014(5) F1_30 0.042(5) 0.070(6) 0.062(5) 0.024(5) 0.017(4) 0.021(5) F2_30 0.050(6) 0.052(5) 0.114(8) 0.022(5) 0.036(6) 0.029(5) F3_30 0.028(4) 0.061(5) 0.093(7) 0.033(5) 0.021(4) 0.017(4) C3_30 0.039(6) 0.047(6) 0.065(6) 0.024(5) -0.002(5) 0.020(5) F4_30 0.052(5) 0.042(4) 0.084(6) 0.030(4) -0.013(5) 0.020(4) F5_30 0.034(4) 0.057(6) 0.087(7) 0.028(5) -0.004(4) 0.025(4) F6_30 0.051(6) 0.065(6) 0.058(5) 0.027(4) 0.000(4) 0.022(5) C4_30 0.041(6) 0.034(5) 0.050(6) 0.017(4) 0.006(4) 0.017(5) F7_30 0.039(4) 0.027(4) 0.068(5) 0.021(4) 0.001(4) 0.007(4) F8_30 0.058(5) 0.030(5) 0.058(5) 0.013(4) 0.016(4) 0.017(4) F9_30 0.058(6) 0.050(5) 0.063(5) 0.031(4) 0.005(4) 0.030(5) O1_31 0.032(5) 0.039(5) 0.049(5) 0.020(4) 0.020(4) 0.024(4) C1_31 0.036(5) 0.043(5) 0.051(5) 0.022(4) 0.025(4) 0.026(4) C2_31 0.064(7) 0.078(7) 0.069(6) 0.045(5) 0.039(5) 0.050(6) F1_31 0.087(6) 0.075(5) 0.076(6) 0.055(5) 0.045(5) 0.059(5) F2_31 0.071(6) 0.136(8) 0.074(6) 0.070(6) 0.043(5) 0.079(6) C3_31 0.049(6) 0.050(6) 0.054(6) 0.010(5) 0.024(5) 0.022(5) F3_31 0.072(6) 0.120(8) 0.066(5) 0.062(5) 0.045(5) 0.064(6) F4_31 0.081(7) 0.043(5) 0.068(6) 0.011(4) 0.032(5) 0.028(5) F5_31 0.047(5) 0.101(8) 0.057(6) 0.018(5) 0.021(4) 0.025(5) F6_31 0.083(7) 0.081(7) 0.074(6) 0.020(5) 0.051(6) 0.042(6) C4_31 0.038(6) 0.044(6) 0.064(6) 0.021(5) 0.028(4) 0.024(5) F7_31 0.045(5) 0.072(6) 0.069(6) 0.027(5) 0.033(5) 0.024(5) F8_31 0.047(5) 0.059(5) 0.101(7) 0.038(5) 0.041(5) 0.038(5) F9_31 0.037(5) 0.043(4) 0.055(5) 0.018(4) 0.020(4) 0.016(4) O1_32 0.029(5) 0.027(5) 0.042(4) 0.017(4) 0.010(4) 0.018(4) C1_32 0.029(4) 0.032(4) 0.044(4) 0.022(3) 0.007(3) 0.019(4) C2_32 0.041(5) 0.044(5) 0.048(5) 0.023(4) 0.011(4) 0.029(4) F1_32 0.040(7) 0.032(8) 0.049(11) 0.013(7) 0.012(6) 0.018(6) F2_32 0.042(11) 0.039(10) 0.046(6) 0.022(6) 0.009(6) 0.021(9) F3_32 0.033(9) 0.049(10) 0.067(11) 0.044(9) 0.025(7) 0.028(8) F1B_32 0.052(7) 0.037(7) 0.047(8) 0.004(6) -0.005(5) 0.029(6) F2B_32 0.043(7) 0.045(8) 0.042(8) 0.014(6) 0.010(6) 0.033(6) F3B_32 0.036(9) 0.042(8) 0.055(8) 0.026(7) 0.013(6) 0.031(7) C3_32 0.038(5) 0.048(5) 0.070(6) 0.036(4) 0.007(4) 0.023(4) F4_32 0.033(9) 0.053(11) 0.072(8) 0.036(7) 0.012(7) 0.013(8) F5_32 0.030(10) 0.055(13) 0.057(9) 0.037(9) 0.021(7) 0.030(10) F6_32 0.036(10) 0.041(7) 0.090(13) 0.042(7) 0.018(9) 0.017(6) F4B_32 0.015(7) 0.029(8) 0.068(9) 0.031(7) 0.004(6) 0.009(6) F5B_32 0.027(8) 0.036(7) 0.060(7) 0.025(5) 0.000(6) 0.017(6) F6B_32 0.036(8) 0.034(9) 0.039(8) 0.017(7) 0.006(6) 0.023(8) C4_32 0.050(5) 0.045(6) 0.048(5) 0.026(4) 0.015(4) 0.035(5) F7_32 0.052(9) 0.038(10) 0.047(8) 0.022(7) 0.008(6) 0.029(8) F8_32 0.052(10) 0.051(8) 0.045(7) 0.034(6) 0.025(7) 0.037(8) F9_32 0.043(6) 0.049(7) 0.047(8) 0.027(6) 0.019(5) 0.030(5) F7B_32 0.041(10) 0.049(7) 0.037(7) 0.031(5) 0.011(6) 0.032(7) F8B_32 0.039(11) 0.038(12) 0.060(12) 0.037(10) 0.019(9) 0.024(10) F9B_32 0.046(7) 0.064(13) 0.055(12) 0.033(10) 0.022(6) 0.040(7) O1_33 0.018(4) 0.023(4) 0.039(4) 0.019(3) 0.011(4) 0.012(4) C1_33 0.027(5) 0.031(5) 0.052(5) 0.021(4) 0.024(4) 0.019(4) C2_33 0.033(5) 0.027(5) 0.053(6) 0.019(4) 0.025(4) 0.018(4) F1_33 0.044(5) 0.028(4) 0.059(5) 0.020(3) 0.030(4) 0.018(4) F2_33 0.058(6) 0.063(6) 0.070(5) 0.044(5) 0.039(4) 0.032(5) F3_33 0.034(4) 0.039(5) 0.082(6) 0.030(4) 0.030(4) 0.023(4) C3_33 0.043(6) 0.029(6) 0.051(5) 0.018(4) 0.026(4) 0.019(5) F4_33 0.055(5) 0.043(5) 0.057(5) 0.021(4) 0.018(4) 0.027(4) F5_33 0.065(6) 0.040(5) 0.075(6) 0.027(4) 0.048(5) 0.028(4) F6_33 0.057(5) 0.039(4) 0.072(5) 0.033(4) 0.045(4) 0.023(4) C4_33 0.036(6) 0.034(6) 0.078(6) 0.025(5) 0.022(5) 0.027(5) F7_33 0.044(5) 0.038(4) 0.103(6) 0.036(4) 0.036(5) 0.033(4) F8_33 0.041(5) 0.041(5) 0.118(7) 0.040(5) 0.038(5) 0.029(4) F9_33 0.057(6) 0.054(5) 0.078(5) 0.030(4) 0.014(4) 0.040(5) Al8 0.019(2) 0.024(2) 0.024(2) 0.0148(18) 0.0097(17) 0.0140(18) O1_34 0.032(5) 0.025(4) 0.037(4) 0.010(3) 0.014(4) 0.014(4) C1_34 0.032(5) 0.029(5) 0.031(4) 0.013(4) 0.012(4) 0.017(4) C2_34 0.054(6) 0.030(6) 0.050(5) 0.014(4) 0.030(5) 0.017(5) F1_34 0.057(5) 0.030(4) 0.049(5) 0.019(4) 0.032(4) 0.018(4) F2_34 0.053(5) 0.039(4) 0.040(4) 0.010(3) 0.025(4) 0.019(4) F3_34 0.053(5) 0.063(6) 0.074(6) 0.020(5) 0.039(4) 0.034(5) C3_34 0.035(6) 0.038(6) 0.044(6) 0.016(4) 0.011(4) 0.017(5) F4_34 0.033(5) 0.035(5) 0.045(4) 0.017(4) 0.015(4) 0.009(4) F5_34 0.056(6) 0.046(5) 0.053(5) 0.023(4) 0.002(4) 0.022(5) F6_34 0.057(6) 0.040(4) 0.040(5) 0.013(4) 0.018(4) 0.012(4) C4_34 0.056(6) 0.049(6) 0.056(6) 0.028(5) 0.023(5) 0.033(6) F7_34 0.065(5) 0.076(6) 0.067(5) 0.046(5) 0.023(4) 0.053(5) F8_34 0.135(9) 0.062(6) 0.071(6) 0.035(5) 0.040(6) 0.075(6) F9_34 0.060(6) 0.051(5) 0.049(5) 0.030(4) 0.026(4) 0.030(5) O1_35 0.035(5) 0.028(4) 0.034(4) 0.013(4) 0.009(4) 0.023(4) C1_35 0.037(5) 0.039(5) 0.042(4) 0.027(4) 0.022(4) 0.031(4) C2_35 0.049(6) 0.038(5) 0.047(5) 0.023(4) 0.023(5) 0.028(5) F1_35 0.048(5) 0.046(5) 0.059(5) 0.030(4) 0.026(4) 0.025(4) F2_35 0.059(5) 0.050(5) 0.044(4) 0.017(4) 0.022(4) 0.034(5) F3_35 0.051(5) 0.044(5) 0.061(5) 0.030(4) 0.020(4) 0.034(4) C3_35 0.039(5) 0.041(6) 0.059(6) 0.029(5) 0.024(4) 0.030(5) F4_35 0.055(5) 0.070(6) 0.068(5) 0.039(4) 0.040(4) 0.046(5) F5_35 0.044(5) 0.059(5) 0.077(5) 0.040(5) 0.020(4) 0.042(5) F6_35 0.037(5) 0.040(4) 0.073(6) 0.029(4) 0.027(4) 0.024(4) C4_35 0.046(6) 0.045(6) 0.044(5) 0.027(4) 0.025(4) 0.037(5) F7_35 0.062(5) 0.079(6) 0.058(6) 0.039(5) 0.038(4) 0.053(5) F8_35 0.071(6) 0.053(5) 0.055(5) 0.041(4) 0.030(5) 0.042(5) F9_35 0.070(6) 0.050(5) 0.044(4) 0.026(4) 0.026(4) 0.041(4) O1_36 0.034(5) 0.038(5) 0.035(4) 0.020(4) 0.020(4) 0.014(4) C1_36 0.032(5) 0.045(5) 0.032(4) 0.025(4) 0.020(4) 0.022(4) C2_36 0.039(6) 0.042(6) 0.043(5) 0.025(4) 0.012(5) 0.017(5) F1_36 0.039(5) 0.044(5) 0.050(5) 0.026(4) 0.005(4) 0.016(4) F2_36 0.045(5) 0.059(6) 0.064(6) 0.033(5) 0.016(4) 0.032(5) F3_36 0.039(5) 0.061(6) 0.047(4) 0.036(4) 0.010(4) 0.019(4) C3_36 0.039(6) 0.045(6) 0.040(5) 0.022(4) 0.023(4) 0.016(5) F4_36 0.035(4) 0.050(5) 0.039(5) 0.021(4) 0.010(4) 0.011(4) F5_36 0.063(6) 0.070(6) 0.051(5) 0.018(5) 0.039(5) 0.023(5) F6_36 0.049(5) 0.036(4) 0.054(5) 0.018(4) 0.024(4) 0.013(4) C4_36 0.038(6) 0.060(7) 0.058(6) 0.040(5) 0.030(4) 0.031(5) F7_36 0.045(5) 0.086(6) 0.075(6) 0.059(5) 0.045(5) 0.041(5) F8_36 0.059(6) 0.072(5) 0.098(7) 0.056(5) 0.049(5) 0.046(5) F9_36 0.033(4) 0.068(5) 0.064(5) 0.043(4) 0.024(4) 0.029(4) O1_37 0.021(4) 0.035(5) 0.032(4) 0.017(4) 0.005(3) 0.013(4) C1_37 0.016(4) 0.035(5) 0.038(4) 0.022(4) 0.012(3) 0.015(4) C2_37 0.028(5) 0.033(5) 0.060(6) 0.021(4) 0.007(4) 0.013(4) F1_37 0.025(4) 0.048(5) 0.078(6) 0.025(5) 0.007(4) 0.008(4) F2_37 0.048(5) 0.041(5) 0.084(6) 0.010(5) 0.016(5) 0.022(5) F3_37 0.044(5) 0.040(5) 0.086(6) 0.044(4) 0.012(4) 0.016(4) C3_37 0.039(6) 0.047(6) 0.048(5) 0.029(5) 0.025(5) 0.026(5) F4_37 0.041(5) 0.073(6) 0.053(5) 0.041(4) 0.030(4) 0.023(5) F5_37 0.070(6) 0.060(5) 0.095(7) 0.040(5) 0.051(5) 0.042(5) F6_37 0.035(4) 0.080(6) 0.075(6) 0.048(5) 0.037(4) 0.032(4) C4_37 0.034(6) 0.069(7) 0.046(5) 0.040(5) 0.014(5) 0.028(5) F7_37 0.049(5) 0.076(5) 0.077(6) 0.058(5) 0.023(5) 0.036(4) F8_37 0.040(5) 0.092(7) 0.080(6) 0.064(6) 0.023(4) 0.040(5) F9_37 0.045(5) 0.097(7) 0.044(4) 0.037(4) 0.013(4) 0.035(5) Al9 0.025(2) 0.025(2) 0.037(2) 0.0171(19) 0.0084(19) 0.0169(19) O1_38 0.079(7) 0.036(5) 0.055(5) 0.025(4) 0.005(5) 0.036(5) C1_38 0.045(5) 0.045(5) 0.067(5) 0.041(4) 0.024(4) 0.034(5) C2_38 0.064(7) 0.044(6) 0.075(7) 0.036(5) 0.017(5) 0.034(6) F1_38 0.100(7) 0.040(6) 0.128(8) 0.030(5) -0.027(6) 0.034(5) F2_38 0.106(7) 0.057(6) 0.089(7) 0.037(5) 0.038(6) 0.055(6) F3_38 0.043(5) 0.048(5) 0.092(6) 0.049(5) 0.017(5) 0.024(5) C3_38 0.046(6) 0.062(7) 0.081(7) 0.044(5) 0.026(5) 0.035(5) F4_38 0.089(7) 0.080(7) 0.124(7) 0.067(6) 0.073(6) 0.054(6) F5_38 0.041(6) 0.085(7) 0.129(8) 0.076(6) 0.028(5) 0.035(5) F6_38 0.055(6) 0.064(5) 0.080(6) 0.042(5) 0.007(5) 0.033(5) C4_38 0.077(7) 0.069(7) 0.097(7) 0.062(6) 0.057(6) 0.052(6) F7_38 0.075(6) 0.091(7) 0.197(10) 0.098(7) 0.079(6) 0.064(5) F8_38 0.118(8) 0.081(7) 0.087(6) 0.067(5) 0.069(6) 0.068(6) F9_38 0.124(9) 0.078(6) 0.115(8) 0.075(6) 0.091(7) 0.078(6) O1_39 0.016(7) 0.031(5) 0.043(4) 0.022(4) 0.008(4) 0.015(5) C1_39 0.029(5) 0.038(4) 0.045(4) 0.021(3) 0.014(3) 0.019(4) C2_39 0.044(7) 0.055(7) 0.065(6) 0.036(5) 0.020(5) 0.022(6) F1_39 0.064(5) 0.073(5) 0.068(5) 0.048(4) 0.027(4) 0.042(4) F2_39 0.064(5) 0.073(5) 0.068(5) 0.048(4) 0.027(4) 0.042(4) F3_39 0.042(5) 0.052(6) 0.075(7) 0.038(5) 0.025(5) 0.021(4) C3_39 0.043(6) 0.041(5) 0.055(5) 0.020(4) 0.019(4) 0.021(4) F4_39 0.048(7) 0.064(9) 0.066(7) 0.019(6) 0.005(5) 0.024(6) F5_39 0.063(7) 0.054(7) 0.057(5) 0.017(5) 0.021(5) 0.037(6) F6_39 0.041(6) 0.028(5) 0.057(6) 0.012(5) 0.015(4) 0.011(4) C4_39 0.034(5) 0.048(6) 0.056(5) 0.026(4) 0.020(4) 0.024(4) F7_39 0.041(5) 0.076(7) 0.061(6) 0.030(6) 0.023(5) 0.039(5) F8_39 0.056(6) 0.055(6) 0.069(6) 0.034(5) 0.023(5) 0.039(5) F9_39 0.032(6) 0.042(6) 0.056(6) 0.024(4) 0.013(5) 0.023(5) O1_50 0.016(7) 0.031(5) 0.043(4) 0.022(4) 0.008(4) 0.015(5) C1_50 0.029(5) 0.038(4) 0.045(4) 0.021(3) 0.014(3) 0.019(4) C2_50 0.037(8) 0.063(8) 0.054(7) 0.036(6) 0.018(6) 0.027(7) F1_50 0.064(5) 0.073(5) 0.068(5) 0.048(4) 0.027(4) 0.042(4) F2_50 0.043(14) 0.080(15) 0.049(8) 0.035(8) 0.015(8) 0.032(12) F3_50 0.035(8) 0.075(13) 0.055(13) 0.035(10) 0.017(7) 0.024(8) C3_50 0.043(6) 0.041(5) 0.055(5) 0.020(4) 0.019(4) 0.021(4) F4_50 0.056(6) 0.055(6) 0.069(6) 0.034(5) 0.023(5) 0.039(5) F5_50 0.041(6) 0.028(5) 0.057(6) 0.012(5) 0.015(4) 0.011(4) F6_50 0.063(7) 0.054(7) 0.057(5) 0.017(5) 0.021(5) 0.037(6) C4_50 0.034(5) 0.048(6) 0.056(5) 0.026(4) 0.020(4) 0.024(4) F7_50 0.041(5) 0.076(7) 0.061(6) 0.030(6) 0.023(5) 0.039(5) F8_50 0.036(13) 0.064(11) 0.073(9) 0.018(8) 0.029(8) 0.023(10) F9_50 0.042(5) 0.052(6) 0.075(7) 0.038(5) 0.025(5) 0.021(4) O1_40 0.033(4) 0.054(6) 0.111(7) 0.051(6) 0.033(4) 0.029(4) C1_40 0.026(5) 0.051(6) 0.099(7) 0.038(5) 0.017(5) 0.020(5) C2_40 0.087(9) 0.117(9) 0.130(8) 0.077(7) 0.063(7) 0.081(8) F1_40 0.100(7) 0.171(11) 0.220(12) 0.113(10) 0.096(8) 0.106(8) F2_40 0.135(10) 0.156(10) 0.198(12) 0.133(9) 0.110(9) 0.117(9) F3_40 0.222(13) 0.125(9) 0.113(8) 0.076(7) 0.079(8) 0.107(9) C3_40 0.085(8) 0.070(7) 0.123(8) 0.024(6) 0.011(7) 0.040(6) F4_40 0.124(10) 0.049(7) 0.157(10) 0.015(7) -0.020(8) 0.042(7) F5_40 0.071(7) 0.073(7) 0.162(11) 0.030(7) -0.005(6) 0.021(6) F6_40 0.121(10) 0.103(9) 0.122(8) 0.023(7) 0.017(7) 0.057(8) C4_40 0.064(8) 0.080(8) 0.101(8) 0.042(6) 0.025(6) 0.049(7) F7_40 0.067(6) 0.107(8) 0.181(11) 0.064(8) -0.018(6) 0.039(6) F8_40 0.132(9) 0.115(9) 0.112(8) 0.072(7) 0.055(7) 0.084(8) F9_40 0.099(8) 0.079(6) 0.112(7) 0.050(5) 0.046(6) 0.072(6) O1_41 0.056(6) 0.034(4) 0.048(5) 0.025(4) 0.015(4) 0.026(4) C1_41 0.045(6) 0.031(5) 0.059(5) 0.028(4) 0.015(4) 0.020(4) C2_41 0.134(10) 0.064(7) 0.067(6) 0.037(6) 0.034(6) 0.057(7) F1_41 0.161(9) 0.079(8) 0.097(8) 0.042(7) -0.001(7) 0.062(7) F2_41 0.218(13) 0.082(7) 0.062(7) 0.031(6) 0.026(7) 0.101(8) F3_41 0.181(10) 0.095(8) 0.115(8) 0.068(7) 0.101(8) 0.087(7) C3_41 0.077(8) 0.044(6) 0.077(6) 0.026(5) 0.012(5) 0.034(6) F4_41 0.072(6) 0.030(4) 0.059(6) 0.022(4) 0.005(5) 0.020(4) F5_41 0.117(8) 0.126(10) 0.163(10) 0.066(8) 0.077(8) 0.097(8) F6_41 0.066(6) 0.038(5) 0.066(5) 0.017(4) -0.004(4) 0.026(5) C4_41 0.072(8) 0.106(8) 0.128(9) 0.075(7) 0.044(6) 0.044(6) F7_41 0.075(8) 0.091(7) 0.163(10) 0.071(7) 0.030(7) 0.021(6) F8_41 0.087(8) 0.195(12) 0.199(12) 0.141(10) 0.073(8) 0.100(9) F9_41 0.138(10) 0.141(10) 0.140(8) 0.103(8) 0.089(7) 0.078(9) Al10 0.013(2) 0.025(2) 0.044(2) 0.0198(19) 0.0079(18) 0.0113(18) O1_44 0.035(5) 0.034(5) 0.044(5) 0.022(4) 0.012(4) 0.026(4) C1_44 0.044(5) 0.046(5) 0.066(5) 0.039(4) 0.026(4) 0.034(5) C2_44 0.065(7) 0.095(8) 0.075(6) 0.061(6) 0.040(5) 0.066(7) F1_44 0.075(6) 0.164(9) 0.129(8) 0.110(7) 0.067(5) 0.089(6) F2_44 0.106(7) 0.113(7) 0.085(6) 0.069(5) 0.059(6) 0.089(6) F3_44 0.138(9) 0.173(10) 0.103(7) 0.114(7) 0.083(6) 0.136(9) C3_44 0.053(6) 0.075(7) 0.090(7) 0.048(6) 0.027(5) 0.049(6) F4_44 0.072(7) 0.079(6) 0.110(7) 0.040(5) 0.018(5) 0.037(5) F5_44 0.065(6) 0.093(7) 0.105(7) 0.061(6) 0.038(5) 0.069(6) F6_44 0.052(6) 0.073(6) 0.111(7) 0.056(5) 0.038(5) 0.048(5) C4_44 0.085(8) 0.045(6) 0.091(8) 0.032(5) 0.022(6) 0.038(6) F7_44 0.093(8) 0.062(6) 0.162(9) 0.078(6) 0.067(7) 0.057(6) F8_44 0.114(8) 0.065(7) 0.101(7) 0.026(6) 0.031(6) 0.055(7) F9_44 0.077(7) 0.025(5) 0.188(10) 0.033(6) -0.023(6) 0.017(5) O1_45 0.039(6) 0.051(6) 0.051(4) 0.035(4) 0.019(4) 0.033(5) C1_45 0.038(5) 0.062(6) 0.052(5) 0.033(4) 0.021(4) 0.034(5) C2_45 0.043(6) 0.079(7) 0.054(6) 0.020(5) 0.018(5) 0.025(6) F1_45 0.052(6) 0.077(7) 0.072(6) 0.026(5) 0.029(5) 0.019(5) F2_45 0.045(6) 0.135(9) 0.079(7) 0.042(7) 0.013(5) 0.045(6) F3_45 0.065(7) 0.095(8) 0.064(5) 0.011(5) 0.025(5) 0.022(6) C3_45 0.064(7) 0.090(8) 0.080(7) 0.060(6) 0.040(6) 0.053(6) F4_45 0.102(8) 0.132(9) 0.113(8) 0.097(7) 0.063(7) 0.095(7) F5_45 0.113(8) 0.128(8) 0.081(6) 0.076(6) 0.058(6) 0.083(7) F6_45 0.070(6) 0.081(6) 0.122(8) 0.074(6) 0.049(5) 0.045(5) C4_45 0.042(6) 0.070(7) 0.058(6) 0.041(5) 0.029(5) 0.038(5) F7_45 0.077(6) 0.078(6) 0.074(6) 0.047(5) 0.049(5) 0.062(5) F8_45 0.039(5) 0.073(6) 0.078(6) 0.041(5) 0.023(4) 0.033(4) F9_45 0.087(7) 0.129(8) 0.081(6) 0.076(6) 0.064(5) 0.085(7) O1_46 0.025(4) 0.032(5) 0.056(6) 0.026(4) 0.020(4) 0.017(4) C1_46 0.024(5) 0.049(6) 0.061(5) 0.035(4) 0.020(4) 0.024(4) C2_46 0.066(7) 0.091(7) 0.076(6) 0.033(5) 0.026(5) 0.058(6) F1_46 0.064(7) 0.072(6) 0.152(9) 0.045(6) 0.052(7) 0.048(5) F2_46 0.081(7) 0.118(8) 0.066(6) 0.025(6) 0.019(5) 0.083(7) F3_46 0.076(6) 0.153(9) 0.070(6) 0.067(6) 0.040(5) 0.095(6) C3_46 0.055(7) 0.073(7) 0.113(8) 0.055(6) 0.035(6) 0.033(6) F4_46 0.071(7) 0.117(8) 0.133(7) 0.101(7) 0.059(6) 0.060(6) F5_46 0.036(5) 0.076(7) 0.195(11) 0.059(8) 0.032(6) 0.016(5) F6_46 0.061(7) 0.058(6) 0.109(7) 0.031(5) 0.025(6) 0.024(5) C4_46 0.052(7) 0.088(7) 0.072(6) 0.051(5) 0.030(5) 0.047(6) F7_46 0.065(6) 0.128(8) 0.077(6) 0.070(6) 0.038(5) 0.078(6) F8_46 0.069(6) 0.118(7) 0.054(5) 0.038(5) 0.017(5) 0.061(6) F9_46 0.060(6) 0.086(6) 0.107(7) 0.071(6) 0.045(5) 0.052(5) O1_47 0.040(5) 0.027(4) 0.053(5) 0.017(3) 0.006(4) 0.020(4) C1_47 0.033(5) 0.024(5) 0.073(5) 0.011(4) 0.010(4) 0.014(4) C2_47 0.057(7) 0.047(6) 0.069(6) 0.017(5) 0.014(5) 0.032(6) F1_47 0.109(8) 0.055(6) 0.066(6) 0.021(5) 0.025(5) 0.052(6) F2_47 0.068(6) 0.064(6) 0.097(7) 0.038(5) 0.035(5) 0.045(5) F3_47 0.087(7) 0.036(5) 0.094(7) 0.007(5) 0.006(5) 0.026(5) C3_47 0.067(7) 0.041(6) 0.083(7) 0.028(5) 0.033(6) 0.034(6) F4_47 0.136(9) 0.035(5) 0.109(7) 0.035(5) 0.076(7) 0.038(6) F5_47 0.089(6) 0.103(8) 0.120(8) 0.084(7) 0.042(6) 0.058(6) F6_47 0.098(7) 0.039(5) 0.115(8) 0.030(5) 0.057(6) 0.034(5) C4_47 0.037(6) 0.046(7) 0.113(8) -0.006(6) -0.002(6) 0.023(5) F7_47 0.037(6) 0.066(6) 0.138(8) -0.003(6) 0.017(6) 0.026(5) F8_47 0.054(7) 0.113(9) 0.130(8) 0.019(7) -0.006(6) 0.056(7) F9_47 0.041(6) 0.058(6) 0.171(11) -0.007(6) 0.022(6) 0.012(5) Al11 0.024(2) 0.020(2) 0.035(2) 0.0105(18) 0.0071(18) 0.0125(18) O1_51 0.039(5) 0.040(5) 0.045(5) 0.023(4) 0.018(4) 0.023(4) C1_51 0.051(5) 0.048(5) 0.051(5) 0.032(4) 0.028(4) 0.032(4) C2_51 0.052(6) 0.048(6) 0.061(6) 0.031(5) 0.025(5) 0.032(5) F1_51 0.054(5) 0.063(6) 0.085(6) 0.040(5) 0.031(5) 0.040(5) F2_51 0.045(5) 0.049(5) 0.058(5) 0.018(4) 0.014(4) 0.029(4) F3_51 0.053(5) 0.061(5) 0.082(6) 0.043(5) 0.033(5) 0.035(5) C3_51 0.064(7) 0.068(7) 0.067(6) 0.038(5) 0.023(5) 0.047(6) F4_51 0.051(5) 0.052(5) 0.075(6) 0.031(4) 0.022(4) 0.035(5) F5_51 0.098(7) 0.106(8) 0.084(6) 0.066(6) 0.048(6) 0.075(7) F6_51 0.060(5) 0.079(6) 0.092(7) 0.037(5) 0.014(5) 0.045(5) C4_51 0.073(7) 0.056(7) 0.055(6) 0.034(5) 0.034(5) 0.046(6) F7_51 0.081(6) 0.078(6) 0.077(6) 0.048(5) 0.047(5) 0.054(5) F8_51 0.086(6) 0.087(7) 0.050(5) 0.029(5) 0.029(4) 0.055(5) F9_51 0.085(7) 0.080(6) 0.076(6) 0.046(5) 0.044(5) 0.060(6) O1_52 0.039(5) 0.022(4) 0.065(6) 0.011(4) 0.018(4) 0.011(4) C1_52 0.030(5) 0.021(5) 0.071(5) 0.005(4) 0.009(4) 0.008(4) C2_52 0.058(7) 0.051(7) 0.080(6) 0.017(5) 0.014(5) 0.030(6) F1_52 0.074(7) 0.084(7) 0.069(6) 0.016(5) 0.014(5) 0.044(6) F2_52 0.066(7) 0.049(5) 0.095(7) 0.009(5) -0.011(6) 0.029(5) F3_52 0.048(5) 0.079(6) 0.108(8) 0.016(6) -0.014(5) 0.025(5) C3_52 0.055(7) 0.043(7) 0.105(7) 0.015(6) 0.036(6) 0.011(6) F4_52 0.036(5) 0.057(6) 0.137(9) 0.009(6) 0.028(6) 0.015(5) F5_52 0.071(7) 0.041(5) 0.144(9) 0.012(5) 0.061(7) 0.003(5) F6_52 0.071(7) 0.054(6) 0.106(6) 0.028(5) 0.048(5) 0.016(5) C4_52 0.058(7) 0.033(6) 0.079(7) 0.016(5) 0.022(5) 0.025(5) F7_52 0.084(7) 0.039(5) 0.090(6) 0.013(4) 0.015(5) 0.033(5) F8_52 0.105(8) 0.061(6) 0.086(6) 0.032(5) 0.024(6) 0.040(6) F9_52 0.067(6) 0.052(5) 0.096(7) 0.027(5) 0.033(5) 0.041(5) O1_53 0.042(5) 0.049(6) 0.071(6) 0.023(5) 0.026(5) 0.032(5) C1_53 0.049(5) 0.041(5) 0.069(5) 0.027(4) 0.030(4) 0.033(4) C2_53 0.058(7) 0.046(6) 0.074(6) 0.016(5) 0.034(5) 0.029(5) F1_53 0.068(7) 0.081(7) 0.068(6) 0.021(5) 0.028(5) 0.034(6) F2_53 0.055(5) 0.042(5) 0.084(6) 0.020(5) 0.036(5) 0.024(4) F3_53 0.070(6) 0.041(5) 0.127(8) 0.019(5) 0.063(6) 0.030(5) C3_53 0.051(7) 0.067(7) 0.082(6) 0.047(5) 0.041(5) 0.045(6) F4_53 0.080(6) 0.090(6) 0.115(8) 0.076(6) 0.059(6) 0.067(5) F5_53 0.076(6) 0.091(7) 0.117(7) 0.069(6) 0.060(6) 0.072(6) F6_53 0.062(6) 0.091(6) 0.075(6) 0.048(5) 0.027(4) 0.052(5) C4_53 0.042(6) 0.049(6) 0.067(6) 0.029(5) 0.027(5) 0.029(5) F7_53 0.054(6) 0.064(6) 0.072(6) 0.026(5) 0.035(5) 0.034(5) F8_53 0.044(5) 0.047(5) 0.074(6) 0.028(4) 0.021(4) 0.022(4) F9_53 0.057(6) 0.065(6) 0.083(6) 0.043(5) 0.024(5) 0.036(5) O1_54 0.034(4) 0.032(5) 0.045(5) 0.018(4) 0.015(4) 0.022(4) C1_54 0.038(5) 0.045(5) 0.048(5) 0.024(4) 0.017(4) 0.030(4) C2_54 0.045(6) 0.058(6) 0.051(5) 0.028(5) 0.020(5) 0.040(5) F1_54 0.059(6) 0.063(6) 0.065(6) 0.030(5) 0.019(5) 0.047(5) F2_54 0.041(5) 0.060(5) 0.075(6) 0.030(5) 0.024(5) 0.025(4) F3_54 0.051(5) 0.072(6) 0.056(4) 0.015(4) 0.020(4) 0.046(5) C3_54 0.053(7) 0.058(6) 0.064(6) 0.035(5) 0.024(5) 0.035(5) F4_54 0.073(7) 0.052(5) 0.069(6) 0.032(4) 0.019(5) 0.030(5) F5_54 0.061(6) 0.078(6) 0.068(5) 0.043(5) 0.023(4) 0.045(5) F6_54 0.063(6) 0.094(7) 0.100(7) 0.063(6) 0.052(6) 0.053(6) C4_54 0.044(6) 0.053(6) 0.054(5) 0.017(5) 0.012(4) 0.036(5) F7_54 0.044(5) 0.056(6) 0.072(6) 0.023(5) 0.005(4) 0.035(5) F8_54 0.069(6) 0.106(8) 0.055(5) 0.024(5) 0.025(5) 0.060(6) F9_54 0.047(5) 0.047(5) 0.073(6) 0.022(4) 0.017(5) 0.033(4) Al12 0.019(2) 0.029(2) 0.036(2) 0.0251(19) 0.0162(18) 0.0180(19) O1_55 0.034(5) 0.040(5) 0.042(4) 0.020(3) 0.015(4) 0.025(4) F1_55 0.053(5) 0.064(6) 0.084(6) 0.045(5) 0.014(5) 0.039(5) C2_55 0.044(7) 0.048(6) 0.060(6) 0.029(5) 0.005(5) 0.025(5) F2_55 0.053(5) 0.047(5) 0.045(5) 0.026(4) 0.004(4) 0.024(4) C3_55 0.038(6) 0.030(6) 0.053(6) 0.018(5) 0.020(5) 0.019(5) F3_55 0.076(7) 0.072(6) 0.058(5) 0.022(4) -0.002(4) 0.036(5) C4_55 0.034(6) 0.039(6) 0.063(6) 0.028(4) 0.023(5) 0.019(5) F4_55 0.031(4) 0.038(4) 0.059(5) 0.026(4) 0.018(4) 0.014(3) F5_55 0.070(6) 0.059(6) 0.053(5) 0.017(4) 0.033(4) 0.030(5) F6_55 0.052(5) 0.059(5) 0.092(6) 0.046(5) 0.040(5) 0.043(5) F7_55 0.034(4) 0.043(5) 0.109(7) 0.036(5) 0.028(5) 0.019(4) F8_55 0.059(6) 0.044(5) 0.066(5) 0.015(4) 0.025(5) 0.022(5) F9_55 0.050(5) 0.054(5) 0.081(6) 0.048(5) 0.038(4) 0.037(5) C1_55 0.030(5) 0.025(5) 0.037(5) 0.015(4) 0.009(4) 0.016(4) O1_56 0.048(5) 0.036(4) 0.055(6) 0.033(4) 0.031(5) 0.035(4) C1_56 0.033(5) 0.028(5) 0.050(5) 0.031(4) 0.022(4) 0.024(4) C2_56 0.041(6) 0.040(6) 0.071(6) 0.021(5) 0.011(5) 0.029(5) F1_56 0.064(6) 0.069(6) 0.107(6) 0.028(5) 0.041(5) 0.053(6) F2_56 0.073(6) 0.054(5) 0.095(7) 0.041(5) 0.021(5) 0.047(5) F3_56 0.043(5) 0.055(5) 0.070(5) 0.018(4) 0.003(4) 0.026(4) C3_56 0.065(7) 0.060(6) 0.065(6) 0.026(5) 0.014(5) 0.042(6) F4_56 0.093(7) 0.060(6) 0.053(5) 0.024(5) 0.023(5) 0.047(6) F5_56 0.083(7) 0.047(5) 0.068(6) 0.015(5) 0.009(5) 0.041(5) F6_56 0.046(5) 0.061(6) 0.110(8) 0.044(6) 0.008(5) 0.029(5) C4_56 0.067(7) 0.052(7) 0.078(6) 0.035(5) 0.042(5) 0.027(6) F7_56 0.055(6) 0.061(5) 0.100(7) 0.055(5) 0.042(5) 0.016(4) F8_56 0.057(6) 0.069(6) 0.099(7) 0.046(5) 0.059(5) 0.036(5) F9_56 0.123(8) 0.082(7) 0.068(5) 0.040(5) 0.045(5) 0.047(6) O1_57 0.019(4) 0.036(5) 0.047(5) 0.020(4) 0.009(3) 0.019(4) C1_57 0.018(4) 0.037(5) 0.037(4) 0.021(4) 0.012(3) 0.019(4) C2_57 0.032(6) 0.042(6) 0.042(5) 0.023(4) 0.014(4) 0.017(5) F1_57 0.055(5) 0.042(5) 0.049(5) 0.013(4) 0.023(4) 0.027(4) F2_57 0.054(5) 0.039(5) 0.054(5) 0.025(4) 0.016(4) 0.007(4) F3_57 0.048(5) 0.088(7) 0.052(5) 0.038(5) 0.013(4) 0.036(5) C3_57 0.033(5) 0.065(6) 0.056(6) 0.046(5) 0.026(4) 0.040(5) F4_57 0.028(4) 0.056(5) 0.050(5) 0.039(4) 0.021(4) 0.026(4) F5_57 0.026(4) 0.098(7) 0.084(6) 0.064(5) 0.022(4) 0.041(4) F6_57 0.062(6) 0.075(5) 0.077(6) 0.036(4) 0.039(5) 0.057(5) C4_57 0.049(6) 0.052(6) 0.065(6) 0.039(5) 0.031(5) 0.033(5) F7_57 0.060(5) 0.080(6) 0.115(7) 0.087(6) 0.053(5) 0.053(5) F8_57 0.046(5) 0.065(6) 0.059(5) 0.044(4) 0.034(4) 0.036(5) F9_57 0.052(5) 0.044(5) 0.074(5) 0.030(4) 0.032(4) 0.025(4) O1_58 0.030(5) 0.048(5) 0.045(5) 0.033(4) 0.024(4) 0.026(4) C1_58 0.028(5) 0.049(5) 0.046(5) 0.036(4) 0.025(4) 0.026(4) C2_58 0.065(7) 0.102(7) 0.074(6) 0.072(6) 0.059(5) 0.070(6) F1_58 0.078(6) 0.134(8) 0.083(5) 0.088(6) 0.058(5) 0.091(6) F2_58 0.113(8) 0.098(6) 0.103(7) 0.065(5) 0.060(6) 0.091(6) F3_58 0.071(6) 0.171(9) 0.109(8) 0.110(7) 0.071(5) 0.096(6) C3_58 0.055(6) 0.051(6) 0.049(5) 0.036(5) 0.033(4) 0.039(5) F4_58 0.083(6) 0.052(5) 0.051(5) 0.026(4) 0.034(4) 0.034(4) F5_58 0.081(6) 0.109(7) 0.054(5) 0.055(5) 0.053(5) 0.075(6) F6_58 0.043(5) 0.057(5) 0.048(5) 0.038(4) 0.025(4) 0.034(4) C4_58 0.042(6) 0.050(6) 0.058(6) 0.033(5) 0.016(5) 0.014(5) F7_58 0.038(5) 0.073(6) 0.066(5) 0.039(5) 0.011(4) 0.008(5) F8_58 0.062(6) 0.043(5) 0.070(6) 0.032(5) 0.020(5) 0.021(5) F9_58 0.069(6) 0.086(7) 0.087(7) 0.058(6) 0.045(6) 0.019(6) Al13 0.023(2) 0.032(2) 0.032(2) 0.0199(19) 0.0152(18) 0.0170(19) O1_59 0.020(4) 0.038(5) 0.041(5) 0.026(4) 0.011(3) 0.015(3) C1_59 0.030(5) 0.045(5) 0.051(5) 0.024(4) 0.015(4) 0.015(4) C2_59 0.036(6) 0.056(7) 0.067(6) 0.030(5) 0.014(5) 0.023(5) F1_59 0.049(5) 0.064(6) 0.075(6) 0.029(5) 0.022(5) 0.035(5) F2_59 0.043(5) 0.066(5) 0.070(6) 0.038(5) 0.014(4) 0.030(4) F3_59 0.032(5) 0.082(6) 0.071(5) 0.023(5) 0.001(4) 0.026(5) C3_59 0.040(6) 0.055(6) 0.045(5) 0.021(5) 0.014(5) 0.023(5) F4_59 0.056(6) 0.089(7) 0.056(6) 0.042(5) 0.010(5) 0.030(5) F5_59 0.047(5) 0.064(5) 0.072(6) 0.005(4) 0.005(4) 0.020(4) F6_59 0.042(5) 0.062(6) 0.060(6) 0.019(5) 0.019(4) 0.025(4) C4_59 0.033(6) 0.046(6) 0.062(6) 0.027(5) 0.021(5) 0.015(5) F7_59 0.038(5) 0.055(5) 0.066(5) 0.035(4) 0.025(4) 0.019(4) F8_59 0.031(4) 0.050(5) 0.086(6) 0.027(5) 0.024(4) 0.011(4) F9_59 0.051(5) 0.049(5) 0.099(7) 0.036(5) 0.033(5) 0.026(5) O1_60 0.026(5) 0.049(5) 0.048(5) 0.032(4) 0.019(4) 0.016(4) C1_60 0.031(5) 0.042(5) 0.047(5) 0.026(4) 0.021(4) 0.017(4) C2_60 0.037(6) 0.046(6) 0.045(5) 0.028(4) 0.022(4) 0.025(5) F1_60 0.042(5) 0.046(4) 0.054(5) 0.021(4) 0.014(4) 0.024(4) F2_60 0.036(4) 0.065(5) 0.055(5) 0.031(4) 0.015(4) 0.028(4) F3_60 0.066(6) 0.071(6) 0.062(5) 0.048(5) 0.036(5) 0.041(5) C3_60 0.055(7) 0.048(6) 0.053(5) 0.025(5) 0.029(5) 0.024(5) F4_60 0.069(6) 0.047(5) 0.059(6) 0.017(5) 0.009(4) 0.016(5) F5_60 0.084(6) 0.070(6) 0.074(6) 0.037(5) 0.053(5) 0.042(5) F6_60 0.083(7) 0.054(5) 0.069(6) 0.030(5) 0.044(5) 0.041(5) C4_60 0.023(5) 0.048(6) 0.058(6) 0.028(5) 0.019(4) 0.016(5) F7_60 0.035(5) 0.060(5) 0.087(6) 0.047(5) 0.030(5) 0.021(4) F8_60 0.051(5) 0.065(5) 0.082(6) 0.044(5) 0.036(5) 0.037(5) F9_60 0.033(5) 0.054(5) 0.059(4) 0.027(4) 0.013(4) 0.017(4) O1_61 0.042(5) 0.042(5) 0.050(5) 0.025(4) 0.023(4) 0.028(4) C1_61 0.035(5) 0.040(5) 0.059(5) 0.024(4) 0.024(4) 0.024(4) C2_61 0.038(6) 0.045(6) 0.060(6) 0.030(4) 0.025(5) 0.021(5) F1_61 0.042(5) 0.045(5) 0.065(5) 0.035(4) 0.029(4) 0.023(4) F2_61 0.039(4) 0.049(5) 0.079(6) 0.035(5) 0.024(4) 0.025(4) F3_61 0.053(5) 0.050(5) 0.068(5) 0.030(4) 0.031(4) 0.028(4) C3_61 0.037(6) 0.042(6) 0.061(6) 0.029(5) 0.029(5) 0.024(5) F4_61 0.055(5) 0.045(5) 0.063(5) 0.033(4) 0.029(4) 0.027(4) F5_61 0.077(6) 0.071(6) 0.081(6) 0.050(5) 0.055(5) 0.055(5) F6_61 0.051(5) 0.042(4) 0.086(6) 0.036(4) 0.043(5) 0.025(4) C4_61 0.037(6) 0.049(6) 0.069(6) 0.029(5) 0.022(5) 0.028(5) F7_61 0.047(5) 0.051(5) 0.091(6) 0.039(4) 0.034(5) 0.038(4) F8_61 0.034(4) 0.056(5) 0.095(7) 0.039(5) 0.030(4) 0.030(4) F9_61 0.046(5) 0.062(6) 0.069(5) 0.034(4) 0.022(4) 0.038(5) O1_62 0.037(5) 0.040(5) 0.055(5) 0.033(5) 0.019(4) 0.027(5) C1_62 0.035(5) 0.045(5) 0.063(5) 0.034(4) 0.018(4) 0.029(4) C2_62 0.037(6) 0.054(6) 0.081(6) 0.045(5) 0.020(5) 0.030(5) F1_62 0.028(4) 0.053(5) 0.077(5) 0.040(5) 0.016(4) 0.026(4) F2_62 0.061(6) 0.113(8) 0.100(6) 0.079(6) 0.048(5) 0.060(6) F3_62 0.036(5) 0.047(5) 0.079(6) 0.042(4) 0.015(4) 0.025(4) C3_62 0.048(6) 0.059(6) 0.070(6) 0.041(5) 0.025(5) 0.038(5) F4_62 0.091(7) 0.065(5) 0.066(5) 0.035(4) 0.023(5) 0.052(5) F5_62 0.059(6) 0.091(7) 0.113(7) 0.089(6) 0.055(5) 0.055(5) F6_62 0.046(4) 0.056(5) 0.073(6) 0.042(5) 0.034(4) 0.035(4) C4_62 0.052(6) 0.052(6) 0.076(6) 0.031(5) 0.020(5) 0.037(5) F7_62 0.057(5) 0.056(6) 0.084(6) 0.027(5) 0.016(5) 0.045(5) F8_62 0.058(5) 0.043(5) 0.095(7) 0.037(5) 0.020(5) 0.022(4) F9_62 0.061(6) 0.062(6) 0.067(5) 0.027(5) 0.018(4) 0.041(5) Al14 0.018(2) 0.027(2) 0.030(2) 0.0191(18) 0.0129(17) 0.0178(18) O1_63 0.028(5) 0.032(5) 0.040(4) 0.020(4) 0.019(4) 0.018(4) C1_63 0.032(5) 0.036(5) 0.050(5) 0.027(4) 0.028(4) 0.022(4) C2_63 0.037(6) 0.062(7) 0.073(6) 0.050(5) 0.035(5) 0.034(5) F1_63 0.061(6) 0.094(7) 0.097(7) 0.079(6) 0.056(5) 0.048(5) F2_63 0.089(7) 0.070(6) 0.107(6) 0.062(5) 0.063(6) 0.060(5) F3_63 0.045(5) 0.102(7) 0.106(7) 0.073(6) 0.031(4) 0.046(5) C3_63 0.043(6) 0.045(6) 0.053(5) 0.019(4) 0.034(5) 0.030(5) F4_63 0.051(5) 0.054(6) 0.078(6) 0.010(5) 0.026(4) 0.017(4) F5_63 0.103(7) 0.066(6) 0.090(6) 0.035(5) 0.054(6) 0.066(6) F6_63 0.065(6) 0.067(6) 0.070(6) 0.024(5) 0.050(5) 0.027(5) C4_63 0.032(6) 0.059(6) 0.062(6) 0.030(5) 0.024(4) 0.025(5) F7_63 0.044(5) 0.062(5) 0.071(6) 0.015(4) 0.022(5) 0.015(5) F8_63 0.031(5) 0.121(8) 0.134(8) 0.095(7) 0.021(5) 0.032(6) F9_63 0.037(5) 0.074(6) 0.082(6) 0.035(5) 0.040(5) 0.031(5) O1_64 0.023(4) 0.024(4) 0.035(4) 0.016(3) 0.010(3) 0.015(3) C1_64 0.035(5) 0.025(5) 0.038(4) 0.019(4) 0.013(4) 0.020(4) C2_64 0.056(6) 0.038(6) 0.041(5) 0.022(4) 0.016(5) 0.020(5) F1_64 0.092(7) 0.061(6) 0.061(6) 0.042(5) 0.019(5) 0.044(6) F2_64 0.053(5) 0.042(5) 0.050(5) 0.023(4) 0.024(4) 0.010(4) F3_64 0.077(6) 0.049(5) 0.049(5) 0.020(4) 0.029(5) 0.025(5) C3_64 0.031(5) 0.025(5) 0.045(5) 0.020(4) 0.013(4) 0.017(4) F4_64 0.045(5) 0.025(4) 0.057(5) 0.015(3) 0.013(4) 0.020(4) F5_64 0.051(5) 0.041(5) 0.052(4) 0.030(4) 0.019(4) 0.029(4) F6_64 0.038(4) 0.032(4) 0.066(5) 0.017(4) 0.021(4) 0.024(4) C4_64 0.037(6) 0.038(6) 0.053(6) 0.021(4) 0.009(4) 0.022(5) F7_64 0.038(5) 0.048(5) 0.047(4) 0.016(4) 0.001(4) 0.017(4) F8_64 0.037(5) 0.038(5) 0.062(5) 0.023(4) 0.014(4) 0.017(4) F9_64 0.037(5) 0.046(5) 0.077(6) 0.018(4) -0.008(4) 0.029(4) O1_65 0.018(4) 0.020(4) 0.044(5) 0.023(4) 0.012(4) 0.012(4) C1_65 0.024(5) 0.025(4) 0.049(5) 0.027(4) 0.015(4) 0.019(4) C2_65 0.018(5) 0.035(6) 0.077(6) 0.034(5) 0.016(4) 0.017(4) F1_65 0.023(4) 0.034(4) 0.113(7) 0.032(4) 0.010(4) 0.019(4) F2_65 0.043(5) 0.069(6) 0.095(6) 0.052(5) 0.039(4) 0.045(5) F3_65 0.031(5) 0.030(4) 0.074(6) 0.026(4) 0.006(4) 0.021(4) C3_65 0.031(5) 0.028(5) 0.054(5) 0.019(4) 0.012(4) 0.023(4) F5_65 0.044(5) 0.027(4) 0.062(5) 0.009(4) -0.004(4) 0.022(4) F6_65 0.027(4) 0.039(5) 0.078(6) 0.028(4) 0.009(4) 0.018(4) F7_65 0.082(6) 0.060(5) 0.054(5) 0.035(4) 0.014(4) 0.041(5) C4_65 0.049(6) 0.038(6) 0.054(5) 0.032(5) 0.026(5) 0.026(5) F8_65 0.069(6) 0.051(5) 0.086(6) 0.049(5) 0.040(5) 0.037(5) F9_65 0.058(5) 0.057(6) 0.080(6) 0.047(5) 0.046(5) 0.039(5) F4_65 0.045(5) 0.045(5) 0.048(5) 0.013(4) 0.003(4) 0.028(4) O1_66 0.016(4) 0.029(5) 0.050(5) 0.021(4) 0.012(3) 0.016(4) C1_66 0.019(5) 0.033(5) 0.052(5) 0.023(4) 0.012(4) 0.017(4) C2_66 0.023(5) 0.038(5) 0.048(5) 0.024(4) 0.012(4) 0.017(4) F1_66 0.052(5) 0.073(6) 0.056(5) 0.036(5) 0.028(4) 0.035(5) F2_66 0.051(6) 0.044(5) 0.066(6) 0.010(4) -0.007(5) 0.033(5) F3_66 0.024(4) 0.048(5) 0.067(6) 0.026(4) 0.006(4) 0.019(4) C3_66 0.023(6) 0.063(7) 0.057(6) 0.025(5) 0.018(5) 0.018(5) F4_66 0.034(5) 0.082(6) 0.068(6) 0.051(5) 0.020(4) 0.022(5) F5_66 0.035(5) 0.095(7) 0.087(7) 0.048(6) 0.032(5) 0.037(5) F6_66 0.032(5) 0.098(7) 0.059(5) 0.017(4) 0.027(4) 0.021(5) C4_66 0.021(6) 0.039(6) 0.083(6) 0.032(5) 0.004(5) 0.015(5) F7_66 0.024(4) 0.053(5) 0.086(6) 0.038(5) 0.010(4) 0.027(4) F8_66 0.040(5) 0.048(5) 0.096(6) 0.019(4) 0.003(4) 0.027(4) F9_66 0.038(5) 0.080(6) 0.130(7) 0.089(6) 0.034(5) 0.039(5) Al15 0.017(2) 0.019(2) 0.028(2) 0.0144(17) 0.0082(17) 0.0105(18) O1_67 0.022(5) 0.022(4) 0.035(4) 0.013(3) 0.009(4) 0.012(4) C1_67 0.027(5) 0.027(5) 0.037(4) 0.015(3) 0.016(4) 0.018(4) C2_67 0.033(5) 0.027(5) 0.041(5) 0.016(4) 0.019(4) 0.020(4) F1_67 0.028(4) 0.034(4) 0.051(5) 0.022(4) 0.024(4) 0.021(4) F2_67 0.048(5) 0.032(4) 0.041(4) 0.021(4) 0.024(4) 0.027(4) F3_67 0.035(4) 0.018(4) 0.042(4) 0.007(3) 0.020(4) 0.012(3) C3_67 0.029(5) 0.034(5) 0.049(5) 0.022(4) 0.021(4) 0.021(5) F4_67 0.038(5) 0.048(5) 0.048(4) 0.021(4) 0.008(4) 0.031(4) F5_67 0.044(5) 0.035(4) 0.063(5) 0.024(4) 0.022(4) 0.031(4) F6_67 0.027(4) 0.042(5) 0.058(5) 0.026(4) 0.022(4) 0.025(4) C4_67 0.035(5) 0.024(5) 0.039(5) 0.015(4) 0.019(4) 0.015(5) F7_67 0.039(4) 0.042(5) 0.042(5) 0.023(4) 0.012(4) 0.020(4) F8_67 0.050(5) 0.032(4) 0.042(5) 0.018(4) 0.031(4) 0.023(4) F9_67 0.038(4) 0.024(4) 0.037(4) 0.018(3) 0.017(4) 0.014(3) O1_68 0.024(5) 0.020(4) 0.031(4) 0.011(4) 0.012(4) 0.008(4) C1_68 0.030(5) 0.033(5) 0.045(4) 0.026(4) 0.027(4) 0.021(4) C2_68 0.042(6) 0.038(5) 0.042(5) 0.022(4) 0.028(4) 0.020(5) F1_68 0.050(5) 0.032(4) 0.049(5) 0.020(4) 0.025(4) 0.017(4) F2_68 0.041(5) 0.039(5) 0.047(5) 0.021(4) 0.018(4) 0.016(4) F3_68 0.063(6) 0.054(5) 0.054(5) 0.028(4) 0.043(5) 0.028(5) C3_68 0.034(6) 0.036(5) 0.046(5) 0.027(4) 0.022(4) 0.021(5) F4_68 0.037(4) 0.041(5) 0.052(5) 0.024(4) 0.020(4) 0.029(4) F5_68 0.043(5) 0.052(5) 0.047(4) 0.033(4) 0.023(4) 0.027(4) F6_68 0.032(4) 0.025(4) 0.051(5) 0.022(3) 0.016(3) 0.012(3) C4_68 0.040(6) 0.056(6) 0.061(6) 0.039(5) 0.032(4) 0.034(5) F7_68 0.039(5) 0.073(6) 0.068(5) 0.051(5) 0.042(4) 0.039(5) F8_68 0.028(4) 0.057(5) 0.060(4) 0.039(4) 0.023(4) 0.025(4) F9_68 0.057(6) 0.059(5) 0.079(6) 0.049(5) 0.042(5) 0.047(5) O1_69 0.020(4) 0.035(5) 0.029(4) 0.012(4) 0.007(3) 0.013(3) C1_69 0.022(5) 0.033(5) 0.044(5) 0.015(4) 0.009(4) 0.009(4) C2_69 0.025(6) 0.074(7) 0.069(6) 0.046(6) 0.004(5) 0.007(5) F1_69 0.045(6) 0.079(6) 0.111(8) 0.065(5) -0.001(5) 0.017(5) F2_69 0.053(7) 0.121(9) 0.056(6) 0.035(6) 0.010(5) -0.002(6) F3_69 0.022(4) 0.079(7) 0.108(8) 0.057(6) 0.009(4) 0.013(4) C3_69 0.036(6) 0.044(6) 0.087(7) 0.016(5) 0.014(5) 0.014(5) F4_69 0.059(6) 0.055(6) 0.142(9) 0.013(6) 0.061(6) 0.016(5) F5_69 0.043(5) 0.050(5) 0.064(6) 0.008(4) 0.014(4) 0.008(4) F6_69 0.069(7) 0.058(6) 0.125(7) 0.044(6) 0.014(6) 0.031(6) C4_69 0.045(6) 0.059(7) 0.059(6) 0.017(5) 0.023(5) 0.013(5) F7_69 0.037(5) 0.049(5) 0.078(6) 0.025(5) 0.029(4) 0.011(4) F8_69 0.055(6) 0.070(6) 0.055(5) 0.019(5) 0.026(4) 0.012(5) F9_69 0.055(6) 0.051(6) 0.141(9) 0.020(6) 0.045(6) 0.019(5) O1_70 0.043(5) 0.028(5) 0.038(5) 0.017(4) 0.009(4) 0.025(4) C1_70 0.055(6) 0.049(5) 0.041(5) 0.026(4) 0.015(4) 0.043(5) C2_70 0.079(7) 0.063(7) 0.044(5) 0.015(5) 0.000(5) 0.056(6) F1_70 0.163(10) 0.101(8) 0.041(5) 0.023(5) 0.019(5) 0.113(8) F2_70 0.084(6) 0.073(7) 0.130(9) 0.048(6) -0.009(6) 0.030(5) F3_70 0.064(5) 0.042(5) 0.039(4) 0.014(4) 0.008(4) 0.044(5) C3_70 0.095(7) 0.101(8) 0.062(6) 0.049(5) 0.036(6) 0.080(7) F4_70 0.068(6) 0.136(9) 0.083(7) 0.087(6) 0.039(5) 0.065(6) F5_70 0.103(7) 0.092(7) 0.056(5) 0.057(5) 0.047(5) 0.081(6) F6_70 0.149(9) 0.111(6) 0.048(5) 0.027(5) 0.031(5) 0.116(7) C4_70 0.060(6) 0.065(6) 0.069(6) 0.037(5) 0.012(5) 0.039(5) F7_70 0.050(5) 0.037(5) 0.060(5) 0.021(4) -0.001(4) 0.030(4) F8_70 0.114(8) 0.178(10) 0.104(7) 0.098(7) 0.064(6) 0.122(8) F9_70 0.037(5) 0.053(5) 0.065(6) 0.033(4) 0.010(4) 0.028(4) Al16 0.019(2) 0.030(2) 0.038(2) 0.0129(19) 0.0104(18) 0.0123(19) O1_71 0.062(6) 0.076(7) 0.083(7) 0.055(6) 0.050(5) 0.056(5) C1_71 0.043(5) 0.054(6) 0.065(5) 0.032(4) 0.026(4) 0.034(5) C2_71 0.053(6) 0.062(7) 0.064(6) 0.029(5) 0.017(5) 0.041(6) F1_71 0.054(5) 0.056(6) 0.082(7) 0.023(5) 0.007(4) 0.026(4) F2_71 0.057(6) 0.060(5) 0.053(5) 0.020(4) 0.011(4) 0.039(5) F3_71 0.079(7) 0.073(6) 0.072(6) 0.032(5) 0.028(5) 0.059(6) C3_71 0.049(6) 0.061(7) 0.062(6) 0.025(5) 0.026(5) 0.033(5) F4_71 0.060(6) 0.072(6) 0.086(7) 0.046(5) 0.036(5) 0.035(5) F5_71 0.048(5) 0.075(6) 0.081(7) 0.014(5) 0.025(5) 0.033(5) F6_71 0.068(6) 0.065(6) 0.063(5) 0.016(4) 0.020(4) 0.038(5) C4_71 0.051(6) 0.066(7) 0.072(6) 0.040(5) 0.031(5) 0.048(5) F7_71 0.073(6) 0.092(6) 0.085(5) 0.059(5) 0.049(5) 0.065(6) F8_71 0.073(6) 0.102(7) 0.096(7) 0.059(6) 0.044(5) 0.074(6) F9_71 0.064(5) 0.061(5) 0.115(7) 0.051(5) 0.023(5) 0.039(4) O1_72 0.027(5) 0.048(5) 0.056(6) 0.033(5) 0.014(4) 0.021(4) C1_72 0.038(5) 0.050(5) 0.068(5) 0.041(4) 0.025(4) 0.027(4) C2_72 0.047(6) 0.063(7) 0.080(6) 0.041(5) 0.031(5) 0.036(6) F1_72 0.060(6) 0.089(7) 0.073(5) 0.032(5) 0.028(5) 0.043(5) F2_72 0.044(5) 0.073(6) 0.098(7) 0.040(5) 0.032(5) 0.037(5) F3_72 0.061(6) 0.066(6) 0.094(6) 0.047(5) 0.031(5) 0.046(5) C3_72 0.045(6) 0.052(7) 0.070(6) 0.038(5) 0.020(5) 0.023(5) F4_72 0.040(5) 0.061(5) 0.057(5) 0.032(4) 0.015(4) 0.024(4) F5_72 0.046(5) 0.087(7) 0.097(7) 0.072(6) 0.033(5) 0.028(5) F6_72 0.055(6) 0.060(5) 0.085(6) 0.038(5) 0.015(5) 0.035(5) C4_72 0.039(6) 0.046(6) 0.074(6) 0.035(5) 0.016(5) 0.024(5) F7_72 0.037(5) 0.053(5) 0.111(7) 0.051(5) 0.015(5) 0.018(4) F8_72 0.043(5) 0.046(5) 0.074(6) 0.031(4) 0.019(4) 0.024(4) F9_72 0.047(5) 0.066(6) 0.089(6) 0.026(5) 0.015(5) 0.035(5) O1_73 0.030(5) 0.036(4) 0.065(5) 0.013(4) 0.010(4) 0.014(4) C1_73 0.028(5) 0.034(5) 0.064(5) 0.014(4) 0.015(4) 0.013(4) C2_73 0.033(6) 0.056(7) 0.065(6) 0.020(5) 0.012(5) 0.017(5) F1_73 0.044(5) 0.072(6) 0.072(6) 0.017(5) 0.009(4) 0.018(4) F2_73 0.041(5) 0.092(7) 0.070(6) 0.037(5) 0.018(5) 0.020(5) F3_73 0.057(6) 0.071(6) 0.076(6) 0.036(5) 0.014(5) 0.034(5) C3_73 0.040(6) 0.057(7) 0.076(7) 0.019(5) 0.016(5) 0.029(6) F4_73 0.063(6) 0.059(6) 0.096(7) 0.026(5) 0.019(5) 0.041(5) F5_73 0.062(6) 0.076(6) 0.090(6) 0.010(5) 0.023(5) 0.043(5) F6_73 0.048(5) 0.084(6) 0.100(7) 0.031(6) 0.027(5) 0.043(5) C4_73 0.038(6) 0.040(6) 0.080(7) 0.021(5) 0.021(5) 0.015(5) F7_73 0.048(5) 0.087(7) 0.108(7) 0.050(6) 0.044(5) 0.047(5) F8_73 0.055(6) 0.070(6) 0.090(6) 0.041(5) 0.034(5) 0.032(5) F9_73 0.038(5) 0.037(4) 0.102(7) 0.013(4) 0.023(5) 0.006(4) O1_74 0.030(5) 0.030(5) 0.052(4) 0.020(4) 0.007(4) 0.010(4) C1_74 0.036(5) 0.049(5) 0.050(5) 0.027(4) 0.015(4) 0.028(4) C2_74 0.046(6) 0.054(6) 0.072(6) 0.032(5) 0.021(5) 0.033(5) F1_74 0.050(5) 0.057(5) 0.072(6) 0.040(5) 0.017(4) 0.022(4) F2_74 0.061(6) 0.052(6) 0.078(6) 0.025(5) 0.025(5) 0.035(5) F3_74 0.064(6) 0.075(6) 0.090(6) 0.048(5) 0.034(5) 0.055(5) C3_74 0.069(7) 0.090(8) 0.070(6) 0.052(6) 0.040(5) 0.061(6) F4_74 0.069(5) 0.114(8) 0.112(7) 0.073(6) 0.053(5) 0.061(6) F5_74 0.123(8) 0.106(7) 0.089(7) 0.055(5) 0.071(6) 0.087(6) F6_74 0.096(8) 0.131(9) 0.100(7) 0.085(7) 0.063(6) 0.091(7) C4_74 0.050(6) 0.053(6) 0.060(6) 0.031(5) 0.016(4) 0.032(5) F7_74 0.058(6) 0.066(6) 0.066(5) 0.035(5) 0.004(4) 0.034(5) F8_74 0.072(7) 0.038(5) 0.071(6) 0.019(4) 0.001(5) 0.026(5) F9_74 0.043(5) 0.065(6) 0.078(6) 0.044(5) 0.023(4) 0.031(5) In1 0.0176(5) 0.0230(5) 0.0215(5) 0.0150(4) 0.0092(4) 0.0130(4) In2 0.0185(5) 0.0276(6) 0.0295(6) 0.0187(5) 0.0106(5) 0.0123(5) In3 0.0150(5) 0.0221(5) 0.0220(5) 0.0142(4) 0.0072(4) 0.0108(4) In4 0.0189(5) 0.0267(6) 0.0270(6) 0.0167(5) 0.0097(5) 0.0111(5) N1_75 0.018(5) 0.032(4) 0.024(4) 0.018(3) 0.011(4) 0.019(4) N2_75 0.028(6) 0.021(4) 0.029(4) 0.012(4) 0.010(4) 0.014(4) C1_75 0.031(8) 0.037(6) 0.045(7) 0.028(5) 0.022(6) 0.021(6) C2_75 0.026(8) 0.029(6) 0.038(6) 0.024(5) 0.014(6) 0.012(6) C3_75 0.029(8) 0.037(6) 0.033(7) 0.022(5) 0.011(6) 0.015(6) C4_75 0.025(7) 0.033(6) 0.023(5) 0.011(5) 0.005(5) 0.010(6) C5_75 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_75 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_75 0.028(7) 0.027(5) 0.038(6) 0.015(4) 0.017(6) 0.016(5) C8_75 0.045(9) 0.033(6) 0.045(7) 0.018(5) 0.017(7) 0.022(6) C9_75 0.028(8) 0.029(6) 0.039(6) 0.018(5) 0.007(6) 0.014(6) C10_75 0.025(7) 0.029(5) 0.036(6) 0.019(5) 0.004(6) 0.015(5) N1_76 0.016(4) 0.025(4) 0.029(5) 0.011(4) 0.007(3) 0.012(3) N2_76 0.015(4) 0.024(4) 0.016(5) 0.011(4) 0.003(4) 0.008(3) C1_76 0.019(6) 0.028(5) 0.038(7) 0.011(5) 0.005(5) 0.016(4) C2_76 0.030(6) 0.032(6) 0.039(8) 0.014(5) 0.008(5) 0.022(5) C3_76 0.037(6) 0.049(7) 0.059(10) 0.012(6) 0.010(6) 0.031(6) C4_76 0.034(7) 0.044(6) 0.047(8) 0.010(5) 0.006(6) 0.032(5) C5_76 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_76 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_76 0.024(5) 0.038(6) 0.037(7) 0.021(5) 0.013(4) 0.016(4) C9_76 0.021(6) 0.034(6) 0.041(8) 0.021(5) 0.007(5) 0.010(5) C8_76 0.021(6) 0.027(6) 0.041(8) 0.016(5) 0.004(5) 0.007(5) C10_76 0.023(5) 0.025(5) 0.030(7) 0.015(5) 0.006(5) 0.006(4) N1_77 0.020(5) 0.022(4) 0.038(5) 0.019(4) 0.014(4) 0.013(4) N2_77 0.016(5) 0.026(4) 0.030(5) 0.019(3) 0.013(4) 0.017(4) C1_77 0.028(7) 0.034(6) 0.034(6) 0.018(4) 0.011(5) 0.022(5) C2_77 0.022(6) 0.036(6) 0.041(7) 0.012(5) 0.008(5) 0.021(5) C3_77 0.023(6) 0.025(6) 0.055(7) 0.014(5) 0.012(5) 0.019(5) C4_77 0.019(5) 0.026(5) 0.051(6) 0.021(4) 0.014(5) 0.020(4) C5_77 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_77 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_77 0.024(7) 0.041(6) 0.038(6) 0.029(5) 0.016(5) 0.024(6) C8_77 0.021(7) 0.046(6) 0.035(6) 0.024(5) 0.015(6) 0.023(6) C9_77 0.032(7) 0.050(6) 0.036(6) 0.027(5) 0.025(6) 0.034(6) C10_77 0.017(6) 0.028(6) 0.027(5) 0.013(4) 0.009(5) 0.015(5) N1_78 0.023(4) 0.028(4) 0.027(4) 0.011(4) 0.010(3) 0.019(4) N2_78 0.021(4) 0.029(5) 0.026(4) 0.020(4) 0.009(3) 0.015(4) C1_78 0.023(5) 0.037(6) 0.032(6) 0.022(5) 0.013(4) 0.021(5) C2_78 0.031(6) 0.036(6) 0.040(7) 0.027(5) 0.021(5) 0.026(5) C3_78 0.040(6) 0.035(6) 0.043(7) 0.027(5) 0.026(5) 0.026(5) C4_78 0.041(6) 0.036(6) 0.043(7) 0.021(5) 0.022(5) 0.026(5) C5_78 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_78 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_78 0.031(5) 0.037(6) 0.042(6) 0.014(5) 0.011(4) 0.017(5) C8_78 0.027(6) 0.036(7) 0.045(7) 0.017(6) 0.009(5) 0.013(5) C9_78 0.025(6) 0.044(7) 0.040(7) 0.017(5) 0.011(5) 0.015(5) C10_78 0.022(5) 0.038(6) 0.029(6) 0.023(5) 0.009(4) 0.012(5) N1_79 0.029(5) 0.029(4) 0.026(6) 0.016(4) 0.017(4) 0.018(4) N2_79 0.022(4) 0.023(5) 0.027(6) 0.018(4) 0.015(4) 0.014(4) C1_79 0.034(6) 0.039(6) 0.030(8) 0.017(6) 0.015(5) 0.028(5) C2_79 0.030(6) 0.044(6) 0.036(8) 0.024(6) 0.020(5) 0.027(5) C3_79 0.029(6) 0.049(6) 0.032(8) 0.022(6) 0.016(5) 0.026(5) C4_79 0.026(5) 0.043(6) 0.040(8) 0.021(6) 0.014(5) 0.019(5) C5_79 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_79 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_79 0.041(7) 0.034(6) 0.048(9) 0.024(6) 0.031(6) 0.022(5) C8_79 0.052(7) 0.042(8) 0.080(12) 0.041(8) 0.043(7) 0.030(6) C9_79 0.048(7) 0.038(7) 0.059(10) 0.033(7) 0.036(7) 0.033(6) C10_79 0.030(6) 0.038(7) 0.048(9) 0.025(6) 0.020(6) 0.024(6) N1_80 0.018(5) 0.030(5) 0.023(5) 0.016(4) 0.011(4) 0.015(5) N2_80 0.021(5) 0.028(5) 0.035(5) 0.024(5) 0.013(4) 0.016(5) C1_80 0.033(7) 0.031(7) 0.038(7) 0.026(6) 0.026(6) 0.022(6) C2_80 0.031(7) 0.042(8) 0.052(8) 0.039(7) 0.024(7) 0.022(7) C3_80 0.030(7) 0.028(7) 0.046(8) 0.023(6) 0.015(6) 0.015(6) C4_80 0.029(7) 0.040(7) 0.049(8) 0.032(7) 0.019(7) 0.025(6) C5_80 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_80 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_80 0.042(8) 0.058(8) 0.054(8) 0.037(7) 0.028(7) 0.041(8) C8_80 0.041(8) 0.041(8) 0.052(9) 0.024(7) 0.029(7) 0.032(7) C9_80 0.029(7) 0.041(8) 0.058(9) 0.032(7) 0.032(7) 0.024(7) C10_80 0.024(7) 0.030(7) 0.038(7) 0.022(6) 0.019(6) 0.015(6) In5 0.0185(5) 0.0221(5) 0.0237(5) 0.0140(4) 0.0083(4) 0.0116(4) In6 0.0207(5) 0.0263(6) 0.0305(5) 0.0157(5) 0.0110(5) 0.0102(4) In7 0.0172(5) 0.0274(6) 0.0252(5) 0.0144(4) 0.0085(4) 0.0144(5) In8 0.0181(5) 0.0279(6) 0.0315(5) 0.0181(5) 0.0097(5) 0.0108(5) N1_81 0.017(4) 0.023(5) 0.023(5) 0.009(4) 0.004(4) 0.010(4) N2_81 0.022(5) 0.032(6) 0.038(5) 0.022(5) 0.013(4) 0.014(5) C1_81 0.024(6) 0.034(7) 0.032(7) 0.018(6) 0.014(6) 0.018(6) C2_81 0.033(7) 0.045(8) 0.055(10) 0.033(8) 0.026(7) 0.021(7) C3_81 0.038(7) 0.040(8) 0.049(9) 0.029(7) 0.024(7) 0.021(6) C4_81 0.031(7) 0.039(7) 0.044(8) 0.027(7) 0.019(6) 0.021(6) C5_81 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_81 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_81 0.026(5) 0.026(7) 0.046(7) 0.015(6) 0.009(5) 0.014(5) C8_81 0.028(6) 0.016(7) 0.066(8) 0.021(6) 0.023(6) 0.017(6) C9_81 0.031(7) 0.045(9) 0.077(9) 0.040(8) 0.034(6) 0.025(7) C10_81 0.029(6) 0.035(8) 0.053(8) 0.027(7) 0.029(6) 0.020(6) N1_82 0.022(4) 0.033(5) 0.024(4) 0.021(4) 0.007(4) 0.020(4) N2_82 0.025(4) 0.035(5) 0.029(4) 0.020(4) 0.014(3) 0.023(4) C1_82 0.023(5) 0.024(6) 0.039(7) 0.015(5) 0.011(5) 0.011(4) C2_82 0.027(6) 0.028(6) 0.035(7) 0.014(5) -0.001(5) 0.013(5) C3_82 0.036(6) 0.031(6) 0.037(7) 0.018(5) 0.005(5) 0.016(5) C4_82 0.036(5) 0.032(5) 0.033(6) 0.019(4) 0.007(4) 0.020(4) C5_82 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_82 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_82 0.049(6) 0.030(6) 0.039(6) 0.025(5) 0.027(5) 0.028(5) C8_82 0.052(6) 0.043(7) 0.043(7) 0.033(5) 0.029(5) 0.037(5) C9_82 0.041(7) 0.045(7) 0.045(7) 0.032(5) 0.020(5) 0.037(6) C10_82 0.027(5) 0.036(6) 0.038(7) 0.023(5) 0.017(5) 0.020(5) N1_83 0.019(5) 0.020(5) 0.039(5) 0.018(4) 0.011(4) 0.012(4) N2_83 0.010(5) 0.024(4) 0.030(5) 0.017(3) 0.007(4) 0.009(4) C1_83 0.033(6) 0.029(5) 0.040(6) 0.021(4) 0.013(5) 0.023(5) C2_83 0.031(6) 0.027(6) 0.038(7) 0.015(5) 0.010(5) 0.020(5) C3_83 0.027(6) 0.028(6) 0.049(7) 0.018(5) 0.010(5) 0.018(5) C4_83 0.022(6) 0.024(5) 0.049(6) 0.018(4) 0.013(5) 0.014(4) C5_83 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_83 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_83 0.028(7) 0.033(6) 0.034(6) 0.023(5) 0.014(5) 0.022(6) C8_83 0.030(7) 0.039(6) 0.035(6) 0.022(5) 0.020(6) 0.025(5) C9_83 0.019(6) 0.033(6) 0.033(6) 0.016(5) 0.009(5) 0.018(5) C10_83 0.023(7) 0.029(6) 0.035(6) 0.017(5) 0.012(5) 0.019(5) N1_84 0.025(4) 0.020(5) 0.026(6) 0.006(4) 0.012(4) 0.015(4) N2_84 0.023(5) 0.024(4) 0.032(6) 0.013(4) 0.016(4) 0.016(4) C1_84 0.018(6) 0.024(6) 0.041(8) 0.016(6) 0.018(5) 0.015(5) C2_84 0.026(6) 0.036(7) 0.038(8) 0.019(6) 0.013(6) 0.026(6) C3_84 0.029(6) 0.030(7) 0.052(9) 0.024(7) 0.023(6) 0.022(6) C4_84 0.023(6) 0.026(6) 0.038(8) 0.021(6) 0.020(6) 0.019(5) C5_84 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_84 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_84 0.016(5) 0.017(5) 0.031(7) 0.013(5) 0.008(4) 0.010(4) C8_84 0.020(6) 0.032(6) 0.042(8) 0.023(6) 0.015(5) 0.020(5) C9_84 0.027(6) 0.033(6) 0.049(9) 0.023(6) 0.016(5) 0.021(5) C10_84 0.028(5) 0.029(6) 0.049(8) 0.023(6) 0.021(5) 0.021(5) N1_85 0.019(5) 0.033(5) 0.035(4) 0.015(4) 0.010(4) 0.018(4) N2_85 0.009(5) 0.036(5) 0.028(4) 0.016(4) 0.002(4) 0.014(4) C1_85 0.033(8) 0.042(6) 0.039(7) 0.021(5) 0.016(6) 0.028(6) C2_85 0.021(7) 0.031(6) 0.034(6) 0.010(5) 0.002(5) 0.016(6) C3_85 0.020(7) 0.037(6) 0.044(7) 0.010(5) 0.007(6) 0.019(6) C4_85 0.017(7) 0.037(5) 0.033(6) 0.007(4) 0.008(5) 0.018(5) C5_85 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_85 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_85 0.019(7) 0.049(7) 0.034(6) 0.023(5) 0.011(5) 0.021(6) C8_85 0.023(7) 0.053(7) 0.046(7) 0.031(6) 0.019(6) 0.023(6) C9_85 0.033(8) 0.059(7) 0.049(7) 0.036(6) 0.021(6) 0.031(7) C10_85 0.033(8) 0.041(6) 0.051(7) 0.028(6) 0.024(7) 0.025(6) N1_86 0.018(4) 0.022(4) 0.020(5) 0.010(4) 0.004(4) 0.012(4) N2_86 0.019(4) 0.027(4) 0.042(5) 0.017(4) 0.011(4) 0.014(4) C1_86 0.030(6) 0.031(5) 0.045(8) 0.019(5) 0.013(5) 0.018(5) C2_86 0.027(6) 0.033(6) 0.038(8) 0.016(6) 0.014(5) 0.016(5) C3_86 0.022(6) 0.033(6) 0.050(9) 0.020(6) 0.005(6) 0.010(5) C4_86 0.024(5) 0.033(6) 0.036(7) 0.020(5) 0.014(4) 0.018(4) C5_86 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_86 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_86 0.036(7) 0.035(6) 0.059(8) 0.030(6) 0.024(6) 0.026(5) C8_86 0.044(7) 0.038(6) 0.103(10) 0.036(6) 0.033(7) 0.030(6) C9_86 0.037(7) 0.036(7) 0.074(9) 0.032(6) 0.040(6) 0.022(6) C10_86 0.028(6) 0.019(5) 0.062(8) 0.014(5) 0.022(5) 0.010(5) In9 0.0148(5) 0.0201(5) 0.0240(5) 0.0117(4) 0.0080(4) 0.0091(4) In10 0.0171(5) 0.0242(6) 0.0298(6) 0.0147(5) 0.0100(5) 0.0085(5) In11 0.0148(5) 0.0220(5) 0.0264(5) 0.0140(4) 0.0091(4) 0.0111(4) In12 0.0163(5) 0.0240(6) 0.0339(6) 0.0164(5) 0.0104(5) 0.0095(5) N1_87 0.020(5) 0.022(5) 0.020(5) 0.009(4) 0.005(4) 0.013(4) N2_87 0.017(5) 0.017(5) 0.013(5) 0.003(4) 0.000(4) 0.002(4) C1_87 0.031(7) 0.032(7) 0.031(7) 0.014(6) 0.011(6) 0.019(6) C2_87 0.040(8) 0.049(8) 0.035(8) 0.024(7) 0.021(7) 0.034(7) C3_87 0.051(8) 0.057(8) 0.041(8) 0.029(7) 0.027(7) 0.045(8) C4_87 0.046(8) 0.050(8) 0.039(8) 0.024(7) 0.020(7) 0.038(7) C5_87 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_87 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_87 0.036(7) 0.037(7) 0.051(8) 0.031(7) 0.015(7) 0.022(7) C8_87 0.049(8) 0.047(9) 0.060(10) 0.035(8) 0.023(8) 0.025(7) C9_87 0.036(8) 0.038(8) 0.038(8) 0.024(7) 0.017(7) 0.013(6) C10_87 0.027(7) 0.041(8) 0.038(8) 0.023(7) 0.018(6) 0.018(6) N1_88 0.021(4) 0.023(4) 0.026(4) 0.016(3) 0.008(3) 0.019(4) N2_88 0.021(4) 0.032(5) 0.033(5) 0.014(4) 0.011(3) 0.017(4) C1_88 0.020(5) 0.023(5) 0.026(6) 0.009(5) 0.006(4) 0.014(4) C2_88 0.023(6) 0.025(6) 0.037(7) 0.010(5) 0.005(5) 0.010(5) C3_88 0.032(6) 0.029(6) 0.037(7) 0.016(5) 0.009(5) 0.015(5) C4_88 0.033(5) 0.029(5) 0.040(6) 0.015(4) 0.010(4) 0.021(4) C5_88 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_88 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_88 0.032(6) 0.043(7) 0.050(7) 0.004(6) 0.020(5) 0.017(6) C8_88 0.038(6) 0.061(8) 0.065(8) 0.017(6) 0.026(6) 0.032(6) C9_88 0.030(7) 0.056(8) 0.050(7) 0.026(6) 0.027(6) 0.027(6) C10_88 0.024(5) 0.049(7) 0.044(7) 0.021(6) 0.016(5) 0.026(5) N1_89 0.021(5) 0.027(4) 0.037(5) 0.023(4) 0.014(4) 0.018(4) N2_89 0.014(4) 0.024(5) 0.031(5) 0.016(4) 0.008(4) 0.009(4) C1_89 0.031(7) 0.034(6) 0.042(6) 0.024(5) 0.022(5) 0.023(6) C2_89 0.055(8) 0.051(7) 0.064(7) 0.048(6) 0.044(7) 0.045(6) C3_89 0.055(8) 0.055(7) 0.066(7) 0.049(6) 0.051(7) 0.044(6) C4_89 0.034(7) 0.040(7) 0.059(7) 0.039(5) 0.030(6) 0.029(6) C5_89 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_89 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_89 0.015(5) 0.026(5) 0.033(5) 0.021(4) 0.004(4) 0.011(4) C8_89 0.026(6) 0.027(6) 0.038(6) 0.018(5) 0.007(5) 0.013(5) C9_89 0.030(6) 0.029(6) 0.031(6) 0.019(5) 0.004(5) 0.018(5) C10_89 0.024(6) 0.031(6) 0.031(6) 0.019(4) 0.012(5) 0.014(5) N1_90 0.014(4) 0.013(5) 0.023(5) 0.004(4) 0.003(4) 0.005(4) N2_90 0.019(5) 0.026(5) 0.033(6) 0.013(4) 0.009(4) 0.012(4) C1_90 0.023(6) 0.023(6) 0.025(7) 0.005(6) 0.001(5) 0.014(5) C2_90 0.044(8) 0.029(7) 0.035(8) 0.011(6) 0.013(6) 0.028(6) C3_90 0.048(8) 0.044(8) 0.043(9) 0.023(7) 0.020(7) 0.030(7) C4_90 0.034(7) 0.028(7) 0.031(7) 0.018(6) 0.015(6) 0.017(6) C5_90 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_90 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_90 0.021(5) 0.024(6) 0.050(9) 0.011(6) 0.018(5) 0.012(5) C8_90 0.023(6) 0.036(7) 0.053(10) 0.009(6) 0.016(6) 0.019(5) C9_90 0.026(6) 0.039(7) 0.037(9) 0.008(6) 0.007(6) 0.018(5) C10_90 0.031(6) 0.027(6) 0.036(8) 0.012(6) 0.008(5) 0.017(5) N1_91 0.016(5) 0.028(5) 0.022(4) 0.009(4) 0.004(4) 0.012(4) N2_91 0.015(5) 0.028(4) 0.027(4) 0.018(4) 0.006(4) 0.011(4) C1_91 0.028(8) 0.033(6) 0.045(7) 0.022(5) 0.017(6) 0.017(6) C2_91 0.028(8) 0.033(6) 0.050(7) 0.023(6) 0.018(6) 0.020(6) C3_91 0.042(9) 0.032(6) 0.047(7) 0.017(6) 0.019(7) 0.021(7) C4_91 0.033(8) 0.032(6) 0.042(7) 0.014(5) 0.020(6) 0.017(6) C5_91 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_91 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_91 0.040(9) 0.039(6) 0.029(6) 0.017(5) 0.015(6) 0.017(6) C8_91 0.027(8) 0.044(6) 0.034(7) 0.026(5) 0.015(6) 0.014(6) C9_91 0.045(9) 0.036(7) 0.037(7) 0.025(5) 0.019(6) 0.021(7) C10_91 0.040(9) 0.028(6) 0.038(7) 0.022(5) 0.020(6) 0.016(6) N1_92 0.018(4) 0.033(4) 0.037(6) 0.022(4) 0.014(4) 0.017(4) N2_92 0.020(4) 0.027(4) 0.017(5) 0.012(4) 0.007(4) 0.013(4) C1_92 0.018(6) 0.031(5) 0.050(8) 0.020(5) 0.013(5) 0.016(4) C2_92 0.021(6) 0.031(6) 0.044(8) 0.023(5) 0.013(5) 0.016(5) C3_92 0.024(6) 0.038(6) 0.075(10) 0.022(6) 0.014(6) 0.023(5) C4_92 0.018(6) 0.036(5) 0.073(10) 0.022(5) 0.013(6) 0.018(5) C5_92 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_92 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_92 0.023(5) 0.038(6) 0.052(8) 0.027(5) 0.015(4) 0.023(4) C8_92 0.023(6) 0.039(6) 0.044(8) 0.027(5) 0.008(5) 0.017(5) C9_92 0.015(5) 0.029(6) 0.056(9) 0.024(6) 0.007(5) 0.008(5) C10_92 0.019(5) 0.028(5) 0.048(8) 0.013(5) 0.002(5) 0.009(4) In13 0.0194(5) 0.0216(5) 0.0285(5) 0.0164(4) 0.0065(4) 0.0103(4) In14 0.0175(5) 0.0287(5) 0.0392(7) 0.0228(5) 0.0058(5) 0.0066(4) In15 0.0152(5) 0.0298(6) 0.0389(6) 0.0247(5) 0.0041(4) 0.0064(5) In16 0.0208(5) 0.0266(5) 0.0385(7) 0.0215(5) 0.0078(5) 0.0079(4) N1_93 0.021(5) 0.027(5) 0.029(5) 0.018(4) 0.006(4) 0.012(4) N2_93 0.011(5) 0.027(5) 0.018(5) 0.012(4) -0.001(4) 0.008(4) C1_93 0.033(7) 0.036(7) 0.040(7) 0.025(6) 0.018(6) 0.020(6) C2_93 0.034(8) 0.030(7) 0.037(7) 0.017(6) 0.013(6) 0.016(6) C3_93 0.061(10) 0.058(9) 0.070(9) 0.042(8) 0.043(9) 0.046(9) C4_93 0.046(8) 0.049(8) 0.058(8) 0.032(7) 0.029(7) 0.037(7) C5_93 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_93 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_93 0.028(7) 0.027(6) 0.038(7) 0.021(6) 0.016(6) 0.020(6) C8_93 0.037(7) 0.025(7) 0.044(8) 0.026(6) 0.023(7) 0.021(6) C9_93 0.033(7) 0.025(6) 0.030(7) 0.020(6) 0.018(6) 0.019(6) C10_93 0.033(7) 0.022(6) 0.031(7) 0.019(6) 0.017(6) 0.018(6) N1_94 0.031(4) 0.022(4) 0.024(4) 0.020(3) 0.008(3) 0.016(4) N2_94 0.027(4) 0.022(4) 0.036(4) 0.014(4) 0.013(3) 0.016(4) C1_94 0.026(5) 0.028(6) 0.037(6) 0.015(5) 0.009(4) 0.011(5) C2_94 0.022(6) 0.036(7) 0.046(7) 0.016(5) 0.003(5) 0.011(5) C3_94 0.038(6) 0.032(7) 0.052(7) 0.019(6) 0.009(5) 0.016(6) C4_94 0.038(5) 0.038(6) 0.036(6) 0.017(5) 0.010(4) 0.018(5) C5_94 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_94 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_94 0.050(7) 0.039(7) 0.047(6) 0.011(6) 0.023(5) 0.025(6) C8_94 0.053(7) 0.051(8) 0.070(8) 0.027(6) 0.035(6) 0.033(6) C9_94 0.039(7) 0.042(7) 0.068(8) 0.025(6) 0.032(6) 0.028(6) C10_94 0.030(5) 0.035(7) 0.055(7) 0.032(5) 0.023(5) 0.022(5) N1_95 0.018(5) 0.026(4) 0.030(5) 0.019(3) 0.002(4) 0.013(4) N2_95 0.021(5) 0.026(5) 0.046(5) 0.024(4) 0.013(4) 0.017(4) C1_95 0.025(7) 0.020(6) 0.033(5) 0.017(4) 0.008(5) 0.007(5) C2_95 0.031(7) 0.043(6) 0.031(6) 0.014(5) 0.004(6) 0.017(6) C3_95 0.022(7) 0.042(6) 0.036(6) 0.020(5) 0.008(5) 0.015(5) C4_95 0.020(6) 0.037(6) 0.035(5) 0.023(5) 0.013(5) 0.019(5) C5_95 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_95 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_95 0.016(5) 0.027(5) 0.044(6) 0.015(4) 0.015(4) 0.008(4) C8_95 0.028(7) 0.030(7) 0.043(6) 0.008(5) 0.013(5) 0.007(5) C9_95 0.031(6) 0.033(6) 0.046(7) 0.022(5) 0.019(5) 0.020(5) C10_95 0.033(6) 0.033(6) 0.047(6) 0.024(4) 0.018(5) 0.027(5) N1_96 0.020(5) 0.024(5) 0.037(6) 0.016(5) 0.013(4) 0.012(4) N2_96 0.019(5) 0.021(4) 0.045(7) 0.013(4) 0.008(4) 0.011(4) C1_96 0.013(6) 0.028(6) 0.040(8) 0.010(6) 0.002(6) 0.011(5) C2_96 0.033(7) 0.033(7) 0.060(9) 0.019(7) 0.015(7) 0.022(6) C3_96 0.036(7) 0.034(7) 0.066(10) 0.030(7) 0.023(7) 0.022(6) C4_96 0.031(7) 0.028(6) 0.057(9) 0.030(7) 0.020(7) 0.015(6) C5_96 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_96 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_96 0.023(5) 0.025(6) 0.057(10) 0.013(6) 0.016(5) 0.008(5) C8_96 0.026(6) 0.031(6) 0.061(10) 0.005(6) 0.011(6) 0.012(5) C9_96 0.034(7) 0.036(7) 0.105(14) 0.022(8) 0.026(8) 0.025(6) C10_96 0.026(6) 0.035(7) 0.081(12) 0.024(7) 0.015(7) 0.021(6) N1_97 0.034(5) 0.025(4) 0.043(5) 0.022(4) 0.013(4) 0.014(4) N2_97 0.025(5) 0.030(4) 0.043(6) 0.024(4) 0.015(4) 0.017(4) C1_97 0.038(7) 0.037(6) 0.057(8) 0.020(5) 0.014(6) 0.015(5) C2_97 0.044(7) 0.035(7) 0.076(9) 0.026(6) 0.020(7) 0.019(6) C3_97 0.035(7) 0.033(6) 0.081(9) 0.026(6) 0.019(6) 0.021(5) C4_97 0.038(7) 0.036(6) 0.072(9) 0.028(6) 0.016(6) 0.022(5) C5_97 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_97 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_97 0.028(5) 0.037(6) 0.079(10) 0.029(6) 0.012(5) 0.017(5) C8_97 0.027(6) 0.032(6) 0.083(11) 0.028(6) 0.007(6) 0.011(5) C9_97 0.021(6) 0.031(7) 0.086(11) 0.031(7) 0.010(6) 0.009(5) C10_97 0.025(5) 0.034(5) 0.045(8) 0.023(5) 0.015(5) 0.015(5) N1_98 0.021(5) 0.044(5) 0.041(5) 0.026(4) 0.009(4) 0.023(4) N2_98 0.026(6) 0.028(5) 0.037(4) 0.015(4) 0.014(4) 0.018(4) C1_98 0.025(7) 0.040(6) 0.061(8) 0.033(5) 0.018(6) 0.019(6) C2_98 0.053(10) 0.067(8) 0.079(9) 0.054(7) 0.038(8) 0.036(8) C3_98 0.052(9) 0.067(8) 0.068(8) 0.052(7) 0.029(8) 0.037(7) C4_98 0.038(8) 0.063(7) 0.050(6) 0.040(6) 0.021(6) 0.030(7) C5_98 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C6_98 0.0220(8) 0.0272(8) 0.0328(8) 0.0174(7) 0.0115(7) 0.0150(7) C7_98 0.048(9) 0.048(6) 0.048(6) 0.018(5) 0.023(6) 0.029(6) C8_98 0.036(9) 0.047(7) 0.057(7) 0.018(6) 0.019(7) 0.022(7) C9_98 0.019(7) 0.036(7) 0.055(7) 0.016(5) 0.011(6) 0.014(6) C10_98 0.030(8) 0.033(6) 0.046(7) 0.022(5) 0.011(6) 0.015(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1_2 Al1 O1_1 118.7(9) . . O1_2 Al1 O1_4 92.0(8) . . O1_1 Al1 O1_4 110.0(6) . . O1_2 Al1 O1_3 116.2(9) . . O1_1 Al1 O1_3 107.9(5) . . O1_4 Al1 O1_3 110.9(5) . . O1_1 Al1 O1A 107.4(8) . . O1_4 Al1 O1A 118.8(7) . . O1_3 Al1 O1A 101.1(8) . . C1_1 O1_1 Al1 157.7(9) . . O1_1 C1_1 C2_1 109.3(9) . . O1_1 C1_1 C3_1 108.2(10) . . C2_1 C1_1 C3_1 110.2(9) . . O1_1 C1_1 C4_1 107.5(9) . . C2_1 C1_1 C4_1 110.4(9) . . C3_1 C1_1 C4_1 111.2(9) . . F2_1 C2_1 F3_1 106.9(10) . . F2_1 C2_1 F1_1 107.7(10) . . F3_1 C2_1 F1_1 105.1(9) . . F2_1 C2_1 C1_1 112.2(9) . . F3_1 C2_1 C1_1 111.9(9) . . F1_1 C2_1 C1_1 112.6(9) . . F6_1 C3_1 F5_1 108.0(11) . . F6_1 C3_1 F4_1 109.5(10) . . F5_1 C3_1 F4_1 106.8(10) . . F6_1 C3_1 C1_1 111.1(10) . . F5_1 C3_1 C1_1 111.0(10) . . F4_1 C3_1 C1_1 110.4(9) . . F8_1 C4_1 F7_1 105.4(10) . . F8_1 C4_1 F9_1 108.8(11) . . F7_1 C4_1 F9_1 110.6(11) . . F8_1 C4_1 C1_1 109.7(10) . . F7_1 C4_1 C1_1 111.8(10) . . F9_1 C4_1 C1_1 110.6(10) . . C1_2 O1A Al1 144.4(14) . . C1_2 O1_2 Al1 152.6(14) . . O1_2 C1_2 C4_2 107.1(13) . . O1A C1_2 C4_2 110.4(13) . . O1_2 C1_2 C3_2 124.9(14) . . O1A C1_2 C3_2 95.7(11) . . C4_2 C1_2 C3_2 111.8(9) . . O1_2 C1_2 C2_2 91.2(11) . . O1A C1_2 C2_2 118.6(12) . . C4_2 C1_2 C2_2 109.9(10) . . C3_2 C1_2 C2_2 109.8(10) . . F2_2 C2_2 F1_2 109.7(12) . . F2_2 C2_2 F3_2 106.2(12) . . F1_2 C2_2 F3_2 106.6(12) . . F2_2 C2_2 C1_2 111.7(11) . . F1_2 C2_2 C1_2 111.1(11) . . F3_2 C2_2 C1_2 111.3(12) . . F4_2 C3_2 F5_2 107.4(13) . . F4_2 C3_2 F6_2 103.4(12) . . F5_2 C3_2 F6_2 109.3(12) . . F4_2 C3_2 C1_2 113.3(13) . . F5_2 C3_2 C1_2 113.4(11) . . F6_2 C3_2 C1_2 109.4(11) . . F7_2 C4_2 F8_2 106.7(12) . . F7_2 C4_2 F9_2 108.5(12) . . F8_2 C4_2 F9_2 105.2(12) . . F7_2 C4_2 C1_2 110.5(12) . . F8_2 C4_2 C1_2 114.3(11) . . F9_2 C4_2 C1_2 111.2(11) . . C1_3 O1_3 Al1 154.9(8) . . O1_3 C1_3 C4_3 110.4(8) . . O1_3 C1_3 C2_3 108.1(9) . . C4_3 C1_3 C2_3 109.3(8) . . O1_3 C1_3 C3_3 111.2(9) . . C4_3 C1_3 C3_3 109.3(9) . . C2_3 C1_3 C3_3 108.5(8) . . F3_3 C2_3 F1_3 107.6(10) . . F3_3 C2_3 F2_3 107.4(10) . . F1_3 C2_3 F2_3 106.1(10) . . F3_3 C2_3 C1_3 110.8(9) . . F1_3 C2_3 C1_3 111.1(9) . . F2_3 C2_3 C1_3 113.5(9) . . F5_3 C3_3 F4_3 107.6(10) . . F5_3 C3_3 F6_3 107.5(10) . . F4_3 C3_3 F6_3 106.1(10) . . F5_3 C3_3 C1_3 110.9(10) . . F4_3 C3_3 C1_3 111.1(9) . . F6_3 C3_3 C1_3 113.3(9) . . F9_3 C4_3 F7_3 108.0(9) . . F9_3 C4_3 F8_3 106.8(9) . . F7_3 C4_3 F8_3 107.9(9) . . F9_3 C4_3 C1_3 110.6(9) . . F7_3 C4_3 C1_3 111.5(8) . . F8_3 C4_3 C1_3 111.8(9) . . C1_4 O1_4 Al1 157.5(9) . . O1_4 C1_4 C3_4 107.9(9) . . O1_4 C1_4 C2_4 112.4(9) . . C3_4 C1_4 C2_4 110.5(8) . . O1_4 C1_4 C4_4 109.8(9) . . C3_4 C1_4 C4_4 109.1(8) . . C2_4 C1_4 C4_4 107.1(8) . . F1_4 C2_4 F3_4 108.9(10) . . F1_4 C2_4 F2_4 105.7(10) . . F3_4 C2_4 F2_4 107.7(11) . . F1_4 C2_4 C1_4 111.4(9) . . F3_4 C2_4 C1_4 110.6(10) . . F2_4 C2_4 C1_4 112.3(10) . . F4_4 C3_4 F6_4 109.0(10) . . F4_4 C3_4 F5_4 105.1(9) . . F6_4 C3_4 F5_4 108.0(9) . . F4_4 C3_4 C1_4 111.1(9) . . F6_4 C3_4 C1_4 113.4(9) . . F5_4 C3_4 C1_4 109.8(9) . . F9_4 C4_4 F8_4 107.8(9) . . F9_4 C4_4 F7_4 108.0(9) . . F8_4 C4_4 F7_4 107.8(9) . . F9_4 C4_4 C1_4 110.5(9) . . F8_4 C4_4 C1_4 113.7(9) . . F7_4 C4_4 C1_4 109.0(9) . . O1_9 Al2 O1_23 110.4(14) . . O1_49 Al2 O1_8 106.3(9) . . O1_49 Al2 O1_5 111.3(9) . . O1_8 Al2 O1_5 109.6(11) . . O1_9 Al2 O1_22 111.2(12) . . O1_23 Al2 O1_22 111.7(16) . . O1_49 Al2 O1_7 118.3(8) . . O1_8 Al2 O1_7 107.6(11) . . O1_5 Al2 O1_7 103.7(10) . . C1_5 O1_5 Al2 151.7(16) . . O1_5 C1_5 C4_5 111.4(13) . . O1_5 C1_5 C3_5 112.6(12) . . C4_5 C1_5 C3_5 110.1(11) . . O1_5 C1_5 C2_5 109.0(12) . . C4_5 C1_5 C2_5 105.9(11) . . C3_5 C1_5 C2_5 107.5(11) . . F2_5 C2_5 F3_5 106.2(13) . . F2_5 C2_5 F1_5 108.8(13) . . F3_5 C2_5 F1_5 106.5(13) . . F2_5 C2_5 C1_5 113.5(12) . . F3_5 C2_5 C1_5 112.1(13) . . F1_5 C2_5 C1_5 109.4(12) . . F4_5 C3_5 F6_5 106.7(14) . . F4_5 C3_5 F5_5 111.0(14) . . F6_5 C3_5 F5_5 105.3(13) . . F4_5 C3_5 C1_5 111.0(13) . . F6_5 C3_5 C1_5 117.3(14) . . F5_5 C3_5 C1_5 105.4(13) . . F7_5 C4_5 F9_5 108.3(14) . . F7_5 C4_5 F8_5 109.7(14) . . F9_5 C4_5 F8_5 107.3(13) . . F7_5 C4_5 C1_5 108.8(13) . . F9_5 C4_5 C1_5 110.3(13) . . F8_5 C4_5 C1_5 112.2(13) . . C1_23 O1_23 Al2 153(2) . . O1_23 C1_23 C4_23 111.6(16) . . O1_23 C1_23 C3_23 110.5(15) . . C4_23 C1_23 C3_23 108.9(14) . . O1_23 C1_23 C2_23 108.6(16) . . C4_23 C1_23 C2_23 108.8(13) . . C3_23 C1_23 C2_23 108.4(13) . . F1_23 C2_23 F2_23 108.2(17) . . F1_23 C2_23 F3_23 111.0(18) . . F2_23 C2_23 F3_23 110.9(18) . . F1_23 C2_23 C1_23 110.4(18) . . F2_23 C2_23 C1_23 112.0(17) . . F3_23 C2_23 C1_23 104.2(18) . . F6_23 C3_23 F4_23 106.5(17) . . F6_23 C3_23 F5_23 111.3(17) . . F4_23 C3_23 F5_23 106.9(17) . . F6_23 C3_23 C1_23 109.6(16) . . F4_23 C3_23 C1_23 109.5(17) . . F5_23 C3_23 C1_23 112.9(17) . . F7_23 C4_23 F9_23 109.7(19) . . F7_23 C4_23 F8_23 105.3(18) . . F9_23 C4_23 F8_23 107.2(18) . . F7_23 C4_23 C1_23 117(2) . . F9_23 C4_23 C1_23 107.2(17) . . F8_23 C4_23 C1_23 110.3(19) . . C1_49 O1_49 Al2 170.3(11) . . O1_49 C1_49 C2_49 113.4(12) . . O1_49 C1_49 C3_49 109.4(10) . . C2_49 C1_49 C3_49 106.8(10) . . O1_49 C1_49 C4_49 107.7(10) . . C2_49 C1_49 C4_49 109.9(10) . . C3_49 C1_49 C4_49 109.6(9) . . F1_49 C2_49 F3_49 113.9(15) . . F1_49 C2_49 F2_49 104.3(13) . . F3_49 C2_49 F2_49 112.1(15) . . F1_49 C2_49 C1_49 108.4(13) . . F3_49 C2_49 C1_49 109.4(11) . . F2_49 C2_49 C1_49 108.4(12) . . F6_49 C3_49 F4_49 106.5(13) . . F6_49 C3_49 F5_49 109.0(11) . . F4_49 C3_49 F5_49 107.0(12) . . F6_49 C3_49 C1_49 113.7(11) . . F4_49 C3_49 C1_49 109.1(11) . . F5_49 C3_49 C1_49 111.2(10) . . F7_49 C4_49 F8_49 113.2(13) . . F7_49 C4_49 F9_49 103.1(10) . . F8_49 C4_49 F9_49 105.1(11) . . F7_49 C4_49 C1_49 111.6(10) . . F8_49 C4_49 C1_49 111.1(10) . . F9_49 C4_49 C1_49 112.4(10) . . C1_7 O1_7 Al2 146.3(15) . . O1_7 C1_7 C4_7 118.0(14) . . O1_7 C1_7 C2_7 109.0(13) . . C4_7 C1_7 C2_7 113.7(14) . . O1_7 C1_7 C3_7 109.9(14) . . C4_7 C1_7 C3_7 101.2(12) . . C2_7 C1_7 C3_7 103.8(12) . . F2_7 C2_7 F1_7 110.7(17) . . F2_7 C2_7 F3_7 104.3(16) . . F1_7 C2_7 F3_7 108.7(17) . . F2_7 C2_7 C1_7 109.0(15) . . F1_7 C2_7 C1_7 114.7(19) . . F3_7 C2_7 C1_7 108.8(16) . . F5_7 C3_7 F6_7 109.9(16) . . F5_7 C3_7 F4_7 101.6(16) . . F6_7 C3_7 F4_7 129.9(18) . . F5_7 C3_7 C1_7 110.3(16) . . F6_7 C3_7 C1_7 106.7(13) . . F4_7 C3_7 C1_7 97.1(15) . . F9_7 C4_7 F8_7 97.5(15) . . F9_7 C4_7 F7_7 121.8(19) . . F8_7 C4_7 F7_7 101.0(15) . . F9_7 C4_7 C1_7 106.8(15) . . F8_7 C4_7 C1_7 125.6(18) . . F7_7 C4_7 C1_7 105.7(15) . . C1_8 O1_8 Al2 151.7(18) . . O1_8 C1_8 C2_8 109.1(14) . . O1_8 C1_8 C4_8 108.5(13) . . C2_8 C1_8 C4_8 110.2(11) . . O1_8 C1_8 C3_8 109.4(13) . . C2_8 C1_8 C3_8 110.2(11) . . C4_8 C1_8 C3_8 109.3(12) . . F3_8 C2_8 F1_8 110.6(16) . . F3_8 C2_8 F2_8 107.1(15) . . F1_8 C2_8 F2_8 104.7(15) . . F3_8 C2_8 C1_8 107.7(15) . . F1_8 C2_8 C1_8 110.3(13) . . F2_8 C2_8 C1_8 116.3(17) . . F6_8 C3_8 F4_8 104.5(13) . . F6_8 C3_8 F5_8 108.5(13) . . F4_8 C3_8 F5_8 106.9(13) . . F6_8 C3_8 C1_8 113.9(13) . . F4_8 C3_8 C1_8 111.9(12) . . F5_8 C3_8 C1_8 110.8(13) . . F8_8 C4_8 F7_8 103.3(15) . . F8_8 C4_8 F9_8 108.4(14) . . F7_8 C4_8 F9_8 108.4(14) . . F8_8 C4_8 C1_8 114.4(13) . . F7_8 C4_8 C1_8 112.2(15) . . F9_8 C4_8 C1_8 109.8(13) . . C1_22 O1_22 Al2 151(2) . . O1_22 C1_22 C2_22 111.7(16) . . O1_22 C1_22 C4_22 109.6(15) . . C2_22 C1_22 C4_22 107.5(12) . . O1_22 C1_22 C3_22 110.0(15) . . C2_22 C1_22 C3_22 108.4(12) . . C4_22 C1_22 C3_22 109.6(13) . . F3_22 C2_22 F1_22 106.5(17) . . F3_22 C2_22 F2_22 105.8(18) . . F1_22 C2_22 F2_22 106.2(17) . . F3_22 C2_22 C1_22 115(2) . . F1_22 C2_22 C1_22 112.8(16) . . F2_22 C2_22 C1_22 110.2(19) . . F4_22 C3_22 F6_22 105.1(16) . . F4_22 C3_22 F5_22 106.7(16) . . F6_22 C3_22 F5_22 111.6(16) . . F4_22 C3_22 C1_22 108.9(16) . . F6_22 C3_22 C1_22 112.1(15) . . F5_22 C3_22 C1_22 112.0(16) . . F8_22 C4_22 F7_22 105.5(17) . . F8_22 C4_22 F9_22 107.8(16) . . F7_22 C4_22 F9_22 110.6(17) . . F8_22 C4_22 C1_22 111.6(16) . . F7_22 C4_22 C1_22 110.2(18) . . F9_22 C4_22 C1_22 111.0(16) . . C1_9 O1_9 Al2 155.0(15) . . O1_9 C1_9 C4_9 112.0(12) . . O1_9 C1_9 C2_9 107.2(13) . . C4_9 C1_9 C2_9 111.5(13) . . O1_9 C1_9 C3_9 98.3(12) . . C4_9 C1_9 C3_9 114.6(13) . . C2_9 C1_9 C3_9 112.3(12) . . F3_9 C2_9 F1_9 100.3(15) . . F3_9 C2_9 F2_9 115.3(17) . . F1_9 C2_9 F2_9 112.2(17) . . F3_9 C2_9 C1_9 113.8(15) . . F1_9 C2_9 C1_9 118.8(17) . . F2_9 C2_9 C1_9 97.4(14) . . F6_9 C3_9 F5_9 111.0(15) . . F6_9 C3_9 F4_9 110.2(17) . . F5_9 C3_9 F4_9 103.3(16) . . F6_9 C3_9 C1_9 117.2(15) . . F5_9 C3_9 C1_9 107.4(14) . . F4_9 C3_9 C1_9 106.7(16) . . F8_9 C4_9 F7_9 96.2(15) . . F8_9 C4_9 F9_9 96.1(14) . . F7_9 C4_9 F9_9 122.4(18) . . F8_9 C4_9 C1_9 120.5(17) . . F7_9 C4_9 C1_9 113.6(15) . . F9_9 C4_9 C1_9 107.3(14) . . O1_11 Al3 O1_13 106.3(9) . . O1_25 Al3 O1_13 104.6(9) . . O1_11 Al3 O1_12 111.5(9) . . O1_13 Al3 O1_12 106.4(7) . . O1_11 Al3 O1_10 108.5(9) . . O1_13 Al3 O1_10 116.7(8) . . O1_12 Al3 O1_10 107.5(10) . . O1_25 Al3 O1_42 115.0(11) . . O1_13 Al3 O1_42 109.9(9) . . O1_25 Al3 O1_24 111.4(9) . . O1_13 Al3 O1_24 112.3(9) . . O1_42 Al3 O1_24 103.8(11) . . C1_10 O1_10 Al3 149.6(14) . . O1_10 C1_10 C2_10 107.6(12) . . O1_10 C1_10 C3_10 101.7(12) . . C2_10 C1_10 C3_10 127.8(14) . . O1_10 C1_10 C4_10 110.5(14) . . C2_10 C1_10 C4_10 103.6(11) . . C3_10 C1_10 C4_10 105.1(11) . . F3_10 C2_10 F2_10 105.8(13) . . F3_10 C2_10 F1_10 101.5(14) . . F2_10 C2_10 F1_10 102.3(13) . . F3_10 C2_10 C1_10 113.8(13) . . F2_10 C2_10 C1_10 121.4(14) . . F1_10 C2_10 C1_10 109.7(14) . . F5_10 C3_10 F6_10 108.0(14) . . F5_10 C3_10 F4_10 101.6(14) . . F6_10 C3_10 F4_10 99.5(13) . . F5_10 C3_10 C1_10 110.6(14) . . F6_10 C3_10 C1_10 116.7(13) . . F4_10 C3_10 C1_10 118.8(13) . . F9_10 C4_10 F8_10 106.2(14) . . F9_10 C4_10 F7_10 105.3(15) . . F8_10 C4_10 F7_10 108.8(14) . . F9_10 C4_10 C1_10 111.7(14) . . F8_10 C4_10 C1_10 117.0(13) . . F7_10 C4_10 C1_10 107.3(13) . . C1_25 O1_25 Al3 157.3(16) . . O1_25 C1_25 C2_25 107.6(12) . . O1_25 C1_25 C4_25 112.7(14) . . C2_25 C1_25 C4_25 111.3(12) . . O1_25 C1_25 C3_25 109.8(13) . . C2_25 C1_25 C3_25 122.6(14) . . C4_25 C1_25 C3_25 92.1(10) . . F2_25 C2_25 F3_25 106.4(14) . . F2_25 C2_25 F1_25 101.7(14) . . F3_25 C2_25 F1_25 101.7(13) . . F2_25 C2_25 C1_25 114.0(14) . . F3_25 C2_25 C1_25 119.7(14) . . F1_25 C2_25 C1_25 111.1(14) . . F5_25 C3_25 F4_25 109.1(15) . . F5_25 C3_25 F6_25 108.2(14) . . F4_25 C3_25 F6_25 106.5(14) . . F5_25 C3_25 C1_25 103.8(14) . . F4_25 C3_25 C1_25 112.6(14) . . F6_25 C3_25 C1_25 116.4(13) . . C3_25 F6_25 F8_25 92.1(11) . . F9_25 C4_25 F8_25 112.7(15) . . F9_25 C4_25 F7_25 115.6(16) . . F8_25 C4_25 F7_25 107.5(14) . . F9_25 C4_25 C1_25 111.9(15) . . F8_25 C4_25 C1_25 104.0(12) . . F7_25 C4_25 C1_25 104.3(13) . . C4_25 F8_25 F6_25 107.3(12) . . C1_11 O1_11 Al3 146.9(15) . . O1_11 C1_11 C3_11 105.9(12) . . O1_11 C1_11 C2_11 106.9(12) . . C3_11 C1_11 C2_11 113.6(11) . . O1_11 C1_11 C4_11 109.2(12) . . C3_11 C1_11 C4_11 110.6(11) . . C2_11 C1_11 C4_11 110.4(11) . . F2_11 C2_11 F1_11 107.3(12) . . F2_11 C2_11 F3_11 109.6(13) . . F1_11 C2_11 F3_11 106.6(12) . . F2_11 C2_11 C1_11 109.0(12) . . F1_11 C2_11 C1_11 112.9(12) . . F3_11 C2_11 C1_11 111.3(13) . . F4_11 C3_11 F6_11 107.3(13) . . F4_11 C3_11 F5_11 105.4(13) . . F6_11 C3_11 F5_11 110.5(13) . . F4_11 C3_11 C1_11 111.7(13) . . F6_11 C3_11 C1_11 110.2(12) . . F5_11 C3_11 C1_11 111.6(12) . . F8_11 C4_11 F7_11 107.5(13) . . F8_11 C4_11 F9_11 106.9(13) . . F7_11 C4_11 F9_11 107.3(14) . . F8_11 C4_11 C1_11 111.6(13) . . F7_11 C4_11 C1_11 111.4(13) . . F9_11 C4_11 C1_11 112.0(12) . . C1_24 O1_24 Al3 150.1(16) . . O1_24 C1_24 C4_24 114.2(13) . . O1_24 C1_24 C3_24 111.7(14) . . C4_24 C1_24 C3_24 107.4(11) . . O1_24 C1_24 C2_24 110.5(13) . . C4_24 C1_24 C2_24 106.2(12) . . C3_24 C1_24 C2_24 106.5(11) . . F1_24 C2_24 F3_24 107.4(14) . . F1_24 C2_24 F2_24 107.4(14) . . F3_24 C2_24 F2_24 107.3(13) . . F1_24 C2_24 C1_24 108.9(13) . . F3_24 C2_24 C1_24 110.5(13) . . F2_24 C2_24 C1_24 115.0(13) . . F5_24 C3_24 F4_24 103.6(13) . . F5_24 C3_24 F6_24 108.3(14) . . F4_24 C3_24 F6_24 106.4(13) . . F5_24 C3_24 C1_24 112.8(13) . . F4_24 C3_24 C1_24 111.9(13) . . F6_24 C3_24 C1_24 113.3(12) . . F7_24 C4_24 F8_24 105.7(14) . . F7_24 C4_24 F9_24 106.5(13) . . F8_24 C4_24 F9_24 107.0(13) . . F7_24 C4_24 C1_24 110.6(13) . . F8_24 C4_24 C1_24 114.7(13) . . F9_24 C4_24 C1_24 111.7(13) . . C1_42 O1_42 Al3 149.4(18) . . O1_42 C1_42 C3_42 112.1(13) . . O1_42 C1_42 C4_42 109.4(14) . . C3_42 C1_42 C4_42 108.6(13) . . O1_42 C1_42 C2_42 112.6(14) . . C3_42 C1_42 C2_42 109.4(13) . . C4_42 C1_42 C2_42 104.4(11) . . F3_42 C2_42 F2_42 106.4(15) . . F3_42 C2_42 F1_42 108.0(16) . . F2_42 C2_42 F1_42 106.3(15) . . F3_42 C2_42 C1_42 109.0(15) . . F2_42 C2_42 C1_42 117.8(15) . . F1_42 C2_42 C1_42 109.0(14) . . F6_42 C3_42 F5_42 105.9(17) . . F6_42 C3_42 F4_42 107.3(15) . . F5_42 C3_42 F4_42 105.6(16) . . F6_42 C3_42 C1_42 114.1(15) . . F5_42 C3_42 C1_42 110(2) . . F4_42 C3_42 C1_42 113.2(15) . . F7_42 C4_42 F9_42 106.1(16) . . F7_42 C4_42 F8_42 107.6(15) . . F9_42 C4_42 F8_42 107.7(16) . . F7_42 C4_42 C1_42 112.2(17) . . F9_42 C4_42 C1_42 115.0(18) . . F8_42 C4_42 C1_42 107.9(16) . . C1_12 O1_12 Al3 144.6(13) . . O1_12 C1_12 C2_12 110.8(12) . . O1_12 C1_12 C3_12 104.9(12) . . C2_12 C1_12 C3_12 110.9(11) . . O1_12 C1_12 C4_12 108.3(11) . . C2_12 C1_12 C4_12 110.5(12) . . C3_12 C1_12 C4_12 111.3(11) . . F2_12 C2_12 F1_12 108.1(14) . . F2_12 C2_12 F3_12 107.5(13) . . F1_12 C2_12 F3_12 108.7(14) . . F2_12 C2_12 C1_12 110.9(13) . . F1_12 C2_12 C1_12 111.1(16) . . F3_12 C2_12 C1_12 110.4(12) . . F4_12 C3_12 F6_12 105.9(13) . . F4_12 C3_12 F5_12 107.1(13) . . F6_12 C3_12 F5_12 107.4(12) . . F4_12 C3_12 C1_12 110.5(15) . . F6_12 C3_12 C1_12 117.0(14) . . F5_12 C3_12 C1_12 108.6(14) . . F7_12 C4_12 F9_12 109.5(13) . . F7_12 C4_12 F8_12 107.4(13) . . F9_12 C4_12 F8_12 106.4(13) . . F7_12 C4_12 C1_12 110.3(12) . . F9_12 C4_12 C1_12 112.1(13) . . F8_12 C4_12 C1_12 110.9(12) . . C1_13 O1_13 Al3 153.9(9) . . O1_13 C1_13 C2_13 111.6(9) . . O1_13 C1_13 C4_13 109.5(10) . . C2_13 C1_13 C4_13 109.6(9) . . O1_13 C1_13 C3_13 109.3(10) . . C2_13 C1_13 C3_13 107.7(9) . . C4_13 C1_13 C3_13 109.1(9) . . F3_13 C2_13 F1_13 106.5(10) . . F3_13 C2_13 F2_13 108.7(10) . . F1_13 C2_13 F2_13 107.4(10) . . F3_13 C2_13 C1_13 112.5(9) . . F1_13 C2_13 C1_13 108.3(10) . . F2_13 C2_13 C1_13 113.1(9) . . F6_13 C3_13 F5_13 107.3(11) . . F6_13 C3_13 F4_13 110.1(11) . . F5_13 C3_13 F4_13 107.9(10) . . F6_13 C3_13 C1_13 112.0(10) . . F5_13 C3_13 C1_13 110.8(9) . . F4_13 C3_13 C1_13 108.7(11) . . F7_13 C4_13 F9_13 109.3(12) . . F7_13 C4_13 F8_13 105.3(11) . . F9_13 C4_13 F8_13 105.4(10) . . F7_13 C4_13 C1_13 111.6(10) . . F9_13 C4_13 C1_13 110.7(10) . . F8_13 C4_13 C1_13 114.1(10) . . O1_15 Al4 O1_17 110.1(5) . . O1_15 Al4 O1_14 108.8(9) . . O1_17 Al4 O1_14 110.0(8) . . O1_15 Al4 O1_48 114.2(11) . . O1_17 Al4 O1_48 101.1(11) . . O1_15 Al4 O1_16 107.5(5) . . O1_17 Al4 O1_16 112.3(5) . . O1_14 Al4 O1_16 108.0(8) . . O1_48 Al4 O1_16 111.6(11) . . C1_14 O1_14 Al4 144.9(16) . . O1_14 C1_14 C4_14 107.2(13) . . O1_14 C1_14 C2_14 109.4(14) . . C4_14 C1_14 C2_14 109.5(12) . . O1_14 C1_14 C3_14 111.6(14) . . C4_14 C1_14 C3_14 110.9(13) . . C2_14 C1_14 C3_14 108.3(12) . . F3_14 C2_14 F1_14 103.7(14) . . F3_14 C2_14 F2_14 107.8(14) . . F1_14 C2_14 F2_14 107.3(14) . . F3_14 C2_14 C1_14 109.8(14) . . F1_14 C2_14 C1_14 112.1(13) . . F2_14 C2_14 C1_14 115.5(15) . . F4_14 C3_14 F5_14 108.5(14) . . F4_14 C3_14 F6_14 107.7(13) . . F5_14 C3_14 F6_14 107.4(14) . . F4_14 C3_14 C1_14 109.9(14) . . F5_14 C3_14 C1_14 111.2(13) . . F6_14 C3_14 C1_14 112.0(14) . . F7_14 C4_14 F9_14 106.5(14) . . F7_14 C4_14 F8_14 107.1(15) . . F9_14 C4_14 F8_14 106.5(13) . . F7_14 C4_14 C1_14 109.1(14) . . F9_14 C4_14 C1_14 114.1(14) . . F8_14 C4_14 C1_14 113.1(14) . . C1_48 O1_48 Al4 155(2) . . O1_48 C1_48 C3_48 109.2(16) . . O1_48 C1_48 C4_48 110.5(16) . . C3_48 C1_48 C4_48 110.9(15) . . O1_48 C1_48 C2_48 109.1(16) . . C3_48 C1_48 C2_48 109.3(14) . . C4_48 C1_48 C2_48 107.8(14) . . F3_48 C2_48 F2_48 109.8(18) . . F3_48 C2_48 F1_48 108.2(17) . . F2_48 C2_48 F1_48 103.3(15) . . F3_48 C2_48 C1_48 113.6(18) . . F2_48 C2_48 C1_48 111.1(17) . . F1_48 C2_48 C1_48 110.4(17) . . F4_48 C3_48 F5_48 107.6(17) . . F4_48 C3_48 F6_48 104.7(16) . . F5_48 C3_48 F6_48 105.9(16) . . F4_48 C3_48 C1_48 113.5(17) . . F5_48 C3_48 C1_48 112.8(19) . . F6_48 C3_48 C1_48 111.7(17) . . F7_48 C4_48 F9_48 104.3(16) . . F7_48 C4_48 F8_48 107.3(17) . . F9_48 C4_48 F8_48 104.0(17) . . F7_48 C4_48 C1_48 113.7(18) . . F9_48 C4_48 C1_48 114.5(17) . . F8_48 C4_48 C1_48 112.2(19) . . C1_15 O1_15 Al4 150.9(10) . . O1_15 C1_15 C3_15 110.8(10) . . O1_15 C1_15 C4_15 110.0(10) . . C3_15 C1_15 C4_15 112.5(10) . . O1_15 C1_15 C2_15 109.8(10) . . C3_15 C1_15 C2_15 105.6(10) . . C4_15 C1_15 C2_15 107.8(10) . . F1_15 C2_15 F2_15 106.8(11) . . F1_15 C2_15 F3_15 109.1(12) . . F2_15 C2_15 F3_15 106.2(11) . . F1_15 C2_15 C1_15 111.3(11) . . F2_15 C2_15 C1_15 112.6(11) . . F3_15 C2_15 C1_15 110.7(11) . . F5_15 C3_15 F6_15 109.5(11) . . F5_15 C3_15 F4_15 106.3(10) . . F6_15 C3_15 F4_15 101.3(11) . . F5_15 C3_15 C1_15 113.9(10) . . F6_15 C3_15 C1_15 115.4(10) . . F4_15 C3_15 C1_15 109.4(10) . . F9_15 C4_15 F8_15 104.9(10) . . F9_15 C4_15 F7_15 109.1(11) . . F8_15 C4_15 F7_15 115.5(12) . . F9_15 C4_15 C1_15 111.1(10) . . F8_15 C4_15 C1_15 109.4(11) . . F7_15 C4_15 C1_15 106.8(11) . . C1_16 O1_16 Al4 149.5(8) . . O1_16 C1_16 C3_16 111.1(9) . . O1_16 C1_16 C2_16 110.0(9) . . C3_16 C1_16 C2_16 108.9(9) . . O1_16 C1_16 C4_16 107.7(9) . . C3_16 C1_16 C4_16 109.1(9) . . C2_16 C1_16 C4_16 110.0(9) . . F3_16 C2_16 F1_16 106.0(9) . . F3_16 C2_16 F2_16 108.5(9) . . F1_16 C2_16 F2_16 107.2(10) . . F3_16 C2_16 C1_16 111.9(9) . . F1_16 C2_16 C1_16 112.0(9) . . F2_16 C2_16 C1_16 111.0(9) . . F5_16 C3_16 F6_16 107.1(9) . . F5_16 C3_16 F4_16 108.0(9) . . F6_16 C3_16 F4_16 106.7(9) . . F5_16 C3_16 C1_16 110.1(9) . . F6_16 C3_16 C1_16 114.2(10) . . F4_16 C3_16 C1_16 110.5(9) . . F8_16 C4_16 F7_16 107.7(9) . . F8_16 C4_16 F9_16 106.1(10) . . F7_16 C4_16 F9_16 106.6(10) . . F8_16 C4_16 C1_16 113.5(10) . . F7_16 C4_16 C1_16 111.8(9) . . F9_16 C4_16 C1_16 110.9(9) . . C1_17 O1_17 Al4 149.6(8) . . O1_17 C1_17 C2_17 107.7(9) . . O1_17 C1_17 C4_17 110.2(9) . . C2_17 C1_17 C4_17 112.6(9) . . O1_17 C1_17 C3_17 108.7(9) . . C2_17 C1_17 C3_17 110.3(10) . . C4_17 C1_17 C3_17 107.4(9) . . F2_17 C2_17 F1_17 105.4(11) . . F2_17 C2_17 F3_17 109.6(10) . . F1_17 C2_17 F3_17 109.2(10) . . F2_17 C2_17 C1_17 110.6(10) . . F1_17 C2_17 C1_17 109.2(10) . . F3_17 C2_17 C1_17 112.5(9) . . F5_17 C3_17 F6_17 107.2(10) . . F5_17 C3_17 F4_17 113.0(11) . . F6_17 C3_17 F4_17 108.1(11) . . F5_17 C3_17 C1_17 110.0(10) . . F6_17 C3_17 C1_17 108.7(10) . . F4_17 C3_17 C1_17 109.7(10) . . F7_17 C4_17 F8_17 110.3(9) . . F7_17 C4_17 F9_17 105.4(9) . . F8_17 C4_17 F9_17 107.7(9) . . F7_17 C4_17 C1_17 113.7(9) . . F8_17 C4_17 C1_17 112.9(9) . . F9_17 C4_17 C1_17 106.3(9) . . O1_20 Al5 O1_18 107.7(5) . . O1_20 Al5 O1_21 114.8(5) . . O1_18 Al5 O1_21 109.2(5) . . O1_20 Al5 O1_19 106.5(4) . . O1_18 Al5 O1_19 111.6(4) . . O1_21 Al5 O1_19 107.0(4) . . C1_18 O1_18 Al5 149.0(8) . . O1_18 C1_18 C3_18 111.0(9) . . O1_18 C1_18 C2_18 108.3(9) . . C3_18 C1_18 C2_18 108.9(9) . . O1_18 C1_18 C4_18 111.0(9) . . C3_18 C1_18 C4_18 107.8(9) . . C2_18 C1_18 C4_18 109.8(9) . . F3_18 C2_18 F2_18 107.8(10) . . F3_18 C2_18 F1_18 107.8(10) . . F2_18 C2_18 F1_18 105.7(10) . . F3_18 C2_18 C1_18 112.0(9) . . F2_18 C2_18 C1_18 113.0(10) . . F1_18 C2_18 C1_18 110.1(9) . . F4_18 C3_18 F6_18 106.9(9) . . F4_18 C3_18 F5_18 106.3(10) . . F6_18 C3_18 F5_18 108.9(9) . . F4_18 C3_18 C1_18 110.1(9) . . F6_18 C3_18 C1_18 113.8(9) . . F5_18 C3_18 C1_18 110.5(9) . . F9_18 C4_18 F8_18 107.3(9) . . F9_18 C4_18 F7_18 106.5(10) . . F8_18 C4_18 F7_18 106.9(9) . . F9_18 C4_18 C1_18 110.8(9) . . F8_18 C4_18 C1_18 113.6(9) . . F7_18 C4_18 C1_18 111.4(9) . . C1_19 O1_19 Al5 148.3(7) . . O1_19 C1_19 C3_19 112.6(8) . . O1_19 C1_19 C4_19 107.0(8) . . C3_19 C1_19 C4_19 108.7(8) . . O1_19 C1_19 C2_19 111.0(8) . . C3_19 C1_19 C2_19 108.8(8) . . C4_19 C1_19 C2_19 108.7(8) . . F2_19 C2_19 F3_19 108.8(8) . . F2_19 C2_19 F1_19 107.0(8) . . F3_19 C2_19 F1_19 105.4(8) . . F2_19 C2_19 C1_19 113.7(8) . . F3_19 C2_19 C1_19 110.7(8) . . F1_19 C2_19 C1_19 110.9(8) . . F4_19 C3_19 F5_19 107.2(8) . . F4_19 C3_19 F6_19 107.7(8) . . F5_19 C3_19 F6_19 105.8(8) . . F4_19 C3_19 C1_19 111.4(8) . . F5_19 C3_19 C1_19 111.1(8) . . F6_19 C3_19 C1_19 113.3(8) . . F9_19 C4_19 F7_19 107.0(8) . . F9_19 C4_19 F8_19 106.5(8) . . F7_19 C4_19 F8_19 106.0(8) . . F9_19 C4_19 C1_19 112.1(8) . . F7_19 C4_19 C1_19 112.2(8) . . F8_19 C4_19 C1_19 112.6(8) . . C1_20 O1_20 Al5 147.1(7) . . O1_20 C1_20 C3_20 106.9(8) . . O1_20 C1_20 C2_20 109.7(8) . . C3_20 C1_20 C2_20 111.5(9) . . O1_20 C1_20 C4_20 106.9(8) . . C3_20 C1_20 C4_20 110.6(8) . . C2_20 C1_20 C4_20 111.0(8) . . F1_20 C2_20 F3_20 107.8(9) . . F1_20 C2_20 F2_20 108.4(9) . . F3_20 C2_20 F2_20 107.1(9) . . F1_20 C2_20 C1_20 111.6(9) . . F3_20 C2_20 C1_20 110.2(8) . . F2_20 C2_20 C1_20 111.6(9) . . F5_20 C3_20 F6_20 107.6(8) . . F5_20 C3_20 F4_20 106.6(8) . . F6_20 C3_20 F4_20 106.7(8) . . F5_20 C3_20 C1_20 112.5(8) . . F6_20 C3_20 C1_20 111.4(9) . . F4_20 C3_20 C1_20 111.6(8) . . F9_20 C4_20 F7_20 108.4(9) . . F9_20 C4_20 F8_20 106.5(8) . . F7_20 C4_20 F8_20 107.1(9) . . F9_20 C4_20 C1_20 111.3(8) . . F7_20 C4_20 C1_20 112.7(9) . . F8_20 C4_20 C1_20 110.6(9) . . C1_21 O1_21 Al5 148.9(8) . . O1_21 C1_21 C3_21 108.5(9) . . O1_21 C1_21 C2_21 110.7(9) . . C3_21 C1_21 C2_21 110.6(10) . . O1_21 C1_21 C4_21 108.7(9) . . C3_21 C1_21 C4_21 109.0(9) . . C2_21 C1_21 C4_21 109.2(9) . . F3_21 C2_21 F2_21 107.1(9) . . F3_21 C2_21 F1_21 105.9(9) . . F2_21 C2_21 F1_21 104.9(9) . . F3_21 C2_21 C1_21 113.2(9) . . F2_21 C2_21 C1_21 114.0(9) . . F1_21 C2_21 C1_21 111.2(9) . . F4_21 C3_21 F6_21 108.6(10) . . F4_21 C3_21 F5_21 105.1(11) . . F6_21 C3_21 F5_21 106.4(10) . . F4_21 C3_21 C1_21 113.0(10) . . F6_21 C3_21 C1_21 113.8(9) . . F5_21 C3_21 C1_21 109.4(10) . . F9_21 C4_21 F8_21 110.3(10) . . F9_21 C4_21 F7_21 104.7(10) . . F8_21 C4_21 F7_21 107.7(9) . . F9_21 C4_21 C1_21 112.2(9) . . F8_21 C4_21 C1_21 110.0(9) . . F7_21 C4_21 C1_21 111.7(10) . . O1_26 Al6 O1_27 106.7(4) . . O1_26 Al6 O1_28 107.7(5) . . O1_27 Al6 O1_28 111.3(5) . . O1_26 Al6 O1_29 113.3(4) . . O1_27 Al6 O1_29 107.4(4) . . O1_28 Al6 O1_29 110.3(4) . . C1_26 O1_26 Al6 150.8(8) . . O1_26 C1_26 C4_26 108.8(8) . . O1_26 C1_26 C3_26 110.1(8) . . C4_26 C1_26 C3_26 109.0(8) . . O1_26 C1_26 C2_26 109.9(8) . . C4_26 C1_26 C2_26 109.7(8) . . C3_26 C1_26 C2_26 109.3(9) . . F3_26 C2_26 F2_26 105.9(10) . . F3_26 C2_26 F1_26 107.3(10) . . F2_26 C2_26 F1_26 108.1(10) . . F3_26 C2_26 C1_26 113.1(9) . . F2_26 C2_26 C1_26 111.2(9) . . F1_26 C2_26 C1_26 111.0(9) . . F5_26 C3_26 F4_26 106.3(9) . . F5_26 C3_26 F6_26 106.5(9) . . F4_26 C3_26 F6_26 106.8(9) . . F5_26 C3_26 C1_26 111.0(8) . . F4_26 C3_26 C1_26 113.5(9) . . F6_26 C3_26 C1_26 112.3(9) . . F8_26 C4_26 F9_26 108.9(9) . . F8_26 C4_26 F7_26 105.3(8) . . F9_26 C4_26 F7_26 106.3(9) . . F8_26 C4_26 C1_26 113.8(9) . . F9_26 C4_26 C1_26 111.8(8) . . F7_26 C4_26 C1_26 110.2(9) . . C1_27 O1_27 Al6 150.7(8) . . O1_27 C1_27 C3_27 112.0(8) . . O1_27 C1_27 C4_27 107.7(8) . . C3_27 C1_27 C4_27 108.8(8) . . O1_27 C1_27 C2_27 111.0(8) . . C3_27 C1_27 C2_27 108.2(8) . . C4_27 C1_27 C2_27 109.2(8) . . F2_27 C2_27 F1_27 106.6(9) . . F2_27 C2_27 F3_27 107.3(8) . . F1_27 C2_27 F3_27 107.1(8) . . F2_27 C2_27 C1_27 110.7(8) . . F1_27 C2_27 C1_27 111.1(8) . . F3_27 C2_27 C1_27 113.7(8) . . F5_27 C3_27 F4_27 106.8(8) . . F5_27 C3_27 F6_27 107.4(8) . . F4_27 C3_27 F6_27 105.6(8) . . F5_27 C3_27 C1_27 112.4(8) . . F4_27 C3_27 C1_27 110.7(8) . . F6_27 C3_27 C1_27 113.5(8) . . F8_27 C4_27 F9_27 107.8(8) . . F8_27 C4_27 F7_27 106.4(8) . . F9_27 C4_27 F7_27 104.4(8) . . F8_27 C4_27 C1_27 111.9(8) . . F9_27 C4_27 C1_27 113.5(8) . . F7_27 C4_27 C1_27 112.2(8) . . C1_28 O1_28 Al6 145.6(7) . . O1_28 C1_28 C3_28 111.4(8) . . O1_28 C1_28 C2_28 111.9(8) . . C3_28 C1_28 C2_28 109.4(9) . . O1_28 C1_28 C4_28 107.0(8) . . C3_28 C1_28 C4_28 109.1(8) . . C2_28 C1_28 C4_28 107.9(8) . . F2_28 C2_28 F3_28 107.0(9) . . F2_28 C2_28 F1_28 109.1(9) . . F3_28 C2_28 F1_28 106.9(9) . . F2_28 C2_28 C1_28 109.8(8) . . F3_28 C2_28 C1_28 113.4(9) . . F1_28 C2_28 C1_28 110.5(9) . . F4_28 C3_28 F6_28 107.0(9) . . F4_28 C3_28 F5_28 108.4(9) . . F6_28 C3_28 F5_28 107.6(9) . . F4_28 C3_28 C1_28 110.7(9) . . F6_28 C3_28 C1_28 110.5(9) . . F5_28 C3_28 C1_28 112.4(9) . . F7_28 C4_28 F9_28 107.1(8) . . F7_28 C4_28 F8_28 108.0(9) . . F9_28 C4_28 F8_28 107.1(9) . . F7_28 C4_28 C1_28 112.6(8) . . F9_28 C4_28 C1_28 111.0(8) . . F8_28 C4_28 C1_28 110.8(8) . . C1_29 O1_29 Al6 147.6(7) . . O1_29 C1_29 C2_29 109.1(8) . . O1_29 C1_29 C3_29 108.1(9) . . C2_29 C1_29 C3_29 110.1(8) . . O1_29 C1_29 C4_29 110.0(8) . . C2_29 C1_29 C4_29 109.7(9) . . C3_29 C1_29 C4_29 109.8(8) . . F1_29 C2_29 F2_29 106.7(9) . . F1_29 C2_29 F3_29 106.0(9) . . F2_29 C2_29 F3_29 107.0(9) . . F1_29 C2_29 C1_29 112.5(9) . . F2_29 C2_29 C1_29 111.8(9) . . F3_29 C2_29 C1_29 112.5(9) . . F4_29 C3_29 F6_29 109.0(9) . . F4_29 C3_29 F5_29 110.5(9) . . F6_29 C3_29 F5_29 105.3(9) . . F4_29 C3_29 C1_29 109.9(9) . . F6_29 C3_29 C1_29 111.9(9) . . F5_29 C3_29 C1_29 110.1(9) . . F8_29 C4_29 F7_29 107.2(10) . . F8_29 C4_29 F9_29 108.5(10) . . F7_29 C4_29 F9_29 109.2(10) . . F8_29 C4_29 C1_29 111.2(9) . . F7_29 C4_29 C1_29 110.8(9) . . F9_29 C4_29 C1_29 109.7(9) . . O1_30 Al7 O1_33 107.1(4) . . O1_30 Al7 O1_31 110.5(5) . . O1_33 Al7 O1_31 113.9(4) . . O1_30 Al7 O1_32 112.6(4) . . O1_33 Al7 O1_32 106.5(4) . . O1_31 Al7 O1_32 106.3(4) . . C1_30 O1_30 Al7 147.4(7) . . O1_30 C1_30 C4_30 106.7(8) . . O1_30 C1_30 C2_30 111.4(8) . . C4_30 C1_30 C2_30 110.3(9) . . O1_30 C1_30 C3_30 108.0(8) . . C4_30 C1_30 C3_30 109.8(8) . . C2_30 C1_30 C3_30 110.5(9) . . F1_30 C2_30 F3_30 106.7(9) . . F1_30 C2_30 F2_30 108.6(10) . . F3_30 C2_30 F2_30 105.8(9) . . F1_30 C2_30 C1_30 113.1(9) . . F3_30 C2_30 C1_30 112.0(9) . . F2_30 C2_30 C1_30 110.3(9) . . F4_30 C3_30 F5_30 107.6(9) . . F4_30 C3_30 F6_30 106.1(10) . . F5_30 C3_30 F6_30 107.8(9) . . F4_30 C3_30 C1_30 112.2(9) . . F5_30 C3_30 C1_30 111.7(9) . . F6_30 C3_30 C1_30 111.1(9) . . F8_30 C4_30 F7_30 106.9(9) . . F8_30 C4_30 F9_30 108.7(9) . . F7_30 C4_30 F9_30 107.6(9) . . F8_30 C4_30 C1_30 112.3(9) . . F7_30 C4_30 C1_30 112.5(9) . . F9_30 C4_30 C1_30 108.7(9) . . C1_31 O1_31 Al7 147.9(8) . . O1_31 C1_31 C3_31 112.0(9) . . O1_31 C1_31 C4_31 109.0(9) . . C3_31 C1_31 C4_31 108.7(8) . . O1_31 C1_31 C2_31 109.1(8) . . C3_31 C1_31 C2_31 110.2(9) . . C4_31 C1_31 C2_31 107.8(8) . . F2_31 C2_31 F3_31 109.0(10) . . F2_31 C2_31 F1_31 106.8(10) . . F3_31 C2_31 F1_31 107.6(10) . . F2_31 C2_31 C1_31 109.9(9) . . F3_31 C2_31 C1_31 111.9(9) . . F1_31 C2_31 C1_31 111.5(9) . . F5_31 C3_31 F4_31 108.2(10) . . F5_31 C3_31 F6_31 108.2(10) . . F4_31 C3_31 F6_31 107.7(10) . . F5_31 C3_31 C1_31 110.3(9) . . F4_31 C3_31 C1_31 110.5(9) . . F6_31 C3_31 C1_31 111.8(9) . . F7_31 C4_31 F8_31 108.9(9) . . F7_31 C4_31 F9_31 106.1(9) . . F8_31 C4_31 F9_31 106.4(9) . . F7_31 C4_31 C1_31 114.9(9) . . F8_31 C4_31 C1_31 109.8(9) . . F9_31 C4_31 C1_31 110.4(8) . . C1_32 O1_32 Al7 145.1(7) . . O1_32 C1_32 C4_32 108.3(8) . . O1_32 C1_32 C2_32 111.8(8) . . C4_32 C1_32 C2_32 110.3(8) . . O1_32 C1_32 C3_32 109.1(8) . . C4_32 C1_32 C3_32 110.1(8) . . C2_32 C1_32 C3_32 107.2(8) . . F1B_32 C2_32 F3B_32 114.0(12) . . F3_32 C2_32 F2_32 104.7(10) . . F1B_32 C2_32 F2B_32 113.4(11) . . F3B_32 C2_32 F2B_32 103.2(10) . . F3_32 C2_32 F1_32 103.7(10) . . F2_32 C2_32 F1_32 98.7(10) . . F1B_32 C2_32 C1_32 113.9(10) . . F3_32 C2_32 C1_32 124.4(12) . . F3B_32 C2_32 C1_32 110.4(10) . . F2_32 C2_32 C1_32 115.7(9) . . F2B_32 C2_32 C1_32 100.7(9) . . F1_32 C2_32 C1_32 105.9(10) . . F4B_32 C3_32 F6B_32 118.1(14) . . F6_32 C3_32 F5_32 110.2(13) . . F6_32 C3_32 F4_32 99.8(10) . . F5_32 C3_32 F4_32 98.7(11) . . F4B_32 C3_32 F5B_32 96.1(10) . . F6B_32 C3_32 F5B_32 97.1(11) . . F4B_32 C3_32 C1_32 119.5(10) . . F6_32 C3_32 C1_32 123.3(11) . . F6B_32 C3_32 C1_32 117.1(13) . . F5_32 C3_32 C1_32 115.1(14) . . F4_32 C3_32 C1_32 105.0(10) . . F5B_32 C3_32 C1_32 99.8(8) . . F9B_32 C4_32 F8B_32 116.4(14) . . F7_32 C4_32 F8_32 107.9(10) . . F7_32 C4_32 F9_32 104.3(10) . . F8_32 C4_32 F9_32 97.8(9) . . F9B_32 C4_32 F7B_32 111.2(12) . . F8B_32 C4_32 F7B_32 102.7(12) . . F9B_32 C4_32 C1_32 116.6(12) . . F7_32 C4_32 C1_32 118.8(11) . . F8B_32 C4_32 C1_32 107.8(13) . . F8_32 C4_32 C1_32 118.1(9) . . F9_32 C4_32 C1_32 107.0(9) . . F7B_32 C4_32 C1_32 100.0(10) . . C1_33 O1_33 Al7 145.7(7) . . O1_33 C1_33 C2_33 110.5(8) . . O1_33 C1_33 C4_33 107.5(8) . . C2_33 C1_33 C4_33 110.7(8) . . O1_33 C1_33 C3_33 111.1(8) . . C2_33 C1_33 C3_33 107.9(8) . . C4_33 C1_33 C3_33 109.1(8) . . F1_33 C2_33 F3_33 107.6(9) . . F1_33 C2_33 F2_33 107.4(8) . . F3_33 C2_33 F2_33 104.7(8) . . F1_33 C2_33 C1_33 113.3(8) . . F3_33 C2_33 C1_33 111.9(8) . . F2_33 C2_33 C1_33 111.4(9) . . F4_33 C3_33 F6_33 105.5(9) . . F4_33 C3_33 F5_33 107.0(9) . . F6_33 C3_33 F5_33 105.7(8) . . F4_33 C3_33 C1_33 113.2(8) . . F6_33 C3_33 C1_33 111.9(9) . . F5_33 C3_33 C1_33 113.0(9) . . F7_33 C4_33 F8_33 106.9(9) . . F7_33 C4_33 F9_33 108.7(9) . . F8_33 C4_33 F9_33 108.1(9) . . F7_33 C4_33 C1_33 110.8(9) . . F8_33 C4_33 C1_33 111.6(9) . . F9_33 C4_33 C1_33 110.7(9) . . O1_35 Al8 O1_36 115.4(5) . . O1_35 Al8 O1_34 108.3(4) . . O1_36 Al8 O1_34 108.8(5) . . O1_35 Al8 O1_37 106.1(4) . . O1_36 Al8 O1_37 106.4(4) . . O1_34 Al8 O1_37 111.8(4) . . C1_34 O1_34 Al8 150.9(8) . . O1_34 C1_34 C2_34 108.5(8) . . O1_34 C1_34 C4_34 111.2(8) . . C2_34 C1_34 C4_34 111.6(8) . . O1_34 C1_34 C3_34 109.9(8) . . C2_34 C1_34 C3_34 108.5(8) . . C4_34 C1_34 C3_34 107.2(8) . . F1_34 C2_34 F2_34 107.4(9) . . F1_34 C2_34 F3_34 107.0(9) . . F2_34 C2_34 F3_34 108.2(9) . . F1_34 C2_34 C1_34 112.3(9) . . F2_34 C2_34 C1_34 114.0(9) . . F3_34 C2_34 C1_34 107.7(9) . . F4_34 C3_34 F6_34 107.3(9) . . F4_34 C3_34 F5_34 107.4(9) . . F6_34 C3_34 F5_34 108.8(9) . . F4_34 C3_34 C1_34 111.8(9) . . F6_34 C3_34 C1_34 111.3(9) . . F5_34 C3_34 C1_34 110.1(9) . . F7_34 C4_34 F9_34 110.9(9) . . F7_34 C4_34 F8_34 103.9(9) . . F9_34 C4_34 F8_34 108.7(9) . . F7_34 C4_34 C1_34 110.8(9) . . F9_34 C4_34 C1_34 111.8(9) . . F8_34 C4_34 C1_34 110.5(9) . . C1_35 O1_35 Al8 147.9(7) . . O1_35 C1_35 C4_35 109.7(8) . . O1_35 C1_35 C2_35 106.9(8) . . C4_35 C1_35 C2_35 110.4(8) . . O1_35 C1_35 C3_35 109.9(8) . . C4_35 C1_35 C3_35 109.7(8) . . C2_35 C1_35 C3_35 110.2(8) . . F2_35 C2_35 F1_35 107.6(9) . . F2_35 C2_35 F3_35 108.3(9) . . F1_35 C2_35 F3_35 107.8(9) . . F2_35 C2_35 C1_35 111.9(8) . . F1_35 C2_35 C1_35 110.6(8) . . F3_35 C2_35 C1_35 110.7(8) . . F6_35 C3_35 F5_35 106.7(9) . . F6_35 C3_35 F4_35 106.7(9) . . F5_35 C3_35 F4_35 106.7(8) . . F6_35 C3_35 C1_35 112.5(8) . . F5_35 C3_35 C1_35 112.9(8) . . F4_35 C3_35 C1_35 110.9(8) . . F7_35 C4_35 F9_35 107.1(9) . . F7_35 C4_35 F8_35 107.2(9) . . F9_35 C4_35 F8_35 105.9(8) . . F7_35 C4_35 C1_35 112.2(8) . . F9_35 C4_35 C1_35 111.3(8) . . F8_35 C4_35 C1_35 112.7(8) . . C1_36 O1_36 Al8 149.1(8) . . O1_36 C1_36 C3_36 111.7(8) . . O1_36 C1_36 C2_36 108.9(8) . . C3_36 C1_36 C2_36 108.4(8) . . O1_36 C1_36 C4_36 108.9(8) . . C3_36 C1_36 C4_36 109.7(8) . . C2_36 C1_36 C4_36 109.2(8) . . F2_36 C2_36 F3_36 107.1(9) . . F2_36 C2_36 F1_36 107.2(9) . . F3_36 C2_36 F1_36 107.1(9) . . F2_36 C2_36 C1_36 111.2(9) . . F3_36 C2_36 C1_36 113.4(9) . . F1_36 C2_36 C1_36 110.5(9) . . F6_36 C3_36 F5_36 106.6(9) . . F6_36 C3_36 F4_36 107.1(9) . . F5_36 C3_36 F4_36 106.1(9) . . F6_36 C3_36 C1_36 111.1(9) . . F5_36 C3_36 C1_36 112.8(9) . . F4_36 C3_36 C1_36 112.8(9) . . F8_36 C4_36 F9_36 105.7(9) . . F8_36 C4_36 F7_36 107.4(9) . . F9_36 C4_36 F7_36 109.2(9) . . F8_36 C4_36 C1_36 111.5(9) . . F9_36 C4_36 C1_36 110.2(9) . . F7_36 C4_36 C1_36 112.5(9) . . C1_37 O1_37 Al8 147.0(7) . . O1_37 C1_37 C3_37 111.2(8) . . O1_37 C1_37 C2_37 112.1(8) . . C3_37 C1_37 C2_37 108.6(8) . . O1_37 C1_37 C4_37 107.5(8) . . C3_37 C1_37 C4_37 108.3(8) . . C2_37 C1_37 C4_37 109.2(8) . . F2_37 C2_37 F1_37 108.7(9) . . F2_37 C2_37 F3_37 107.7(9) . . F1_37 C2_37 F3_37 106.9(9) . . F2_37 C2_37 C1_37 109.6(9) . . F1_37 C2_37 C1_37 112.6(9) . . F3_37 C2_37 C1_37 111.2(9) . . F5_37 C3_37 F6_37 107.7(9) . . F5_37 C3_37 F4_37 104.7(9) . . F6_37 C3_37 F4_37 106.5(9) . . F5_37 C3_37 C1_37 111.3(9) . . F6_37 C3_37 C1_37 115.1(9) . . F4_37 C3_37 C1_37 110.9(8) . . F8_37 C4_37 F7_37 106.3(9) . . F8_37 C4_37 F9_37 107.3(9) . . F7_37 C4_37 F9_37 105.9(9) . . F8_37 C4_37 C1_37 114.4(9) . . F7_37 C4_37 C1_37 110.8(9) . . F9_37 C4_37 C1_37 111.6(9) . . O1_40 Al9 O1_38 114.0(6) . . O1_40 Al9 O1_50 122.4(10) . . O1_38 Al9 O1_50 103.1(11) . . O1_40 Al9 O1_41 107.0(5) . . O1_38 Al9 O1_41 106.8(5) . . O1_50 Al9 O1_41 102.0(10) . . O1_40 Al9 O1_39 106.3(6) . . O1_38 Al9 O1_39 111.1(6) . . O1_41 Al9 O1_39 111.7(6) . . C1_38 O1_38 Al9 153.9(9) . . O1_38 C1_38 C4_38 112.1(9) . . O1_38 C1_38 C2_38 109.6(9) . . C4_38 C1_38 C2_38 111.2(9) . . O1_38 C1_38 C3_38 108.4(9) . . C4_38 C1_38 C3_38 107.8(9) . . C2_38 C1_38 C3_38 107.6(8) . . F1_38 C2_38 F3_38 107.5(10) . . F1_38 C2_38 F2_38 108.7(11) . . F3_38 C2_38 F2_38 107.9(9) . . F1_38 C2_38 C1_38 110.3(9) . . F3_38 C2_38 C1_38 111.6(9) . . F2_38 C2_38 C1_38 110.7(9) . . F4_38 C3_38 F5_38 105.6(10) . . F4_38 C3_38 F6_38 106.1(10) . . F5_38 C3_38 F6_38 107.3(10) . . F4_38 C3_38 C1_38 114.3(10) . . F5_38 C3_38 C1_38 111.9(9) . . F6_38 C3_38 C1_38 111.2(9) . . F9_38 C4_38 F7_38 107.6(10) . . F9_38 C4_38 F8_38 107.9(10) . . F7_38 C4_38 F8_38 104.9(10) . . F9_38 C4_38 C1_38 112.1(9) . . F7_38 C4_38 C1_38 110.0(10) . . F8_38 C4_38 C1_38 114.0(10) . . C1_39 O1_39 Al9 149.3(10) . . O1_39 C1_39 C3_39 110.6(11) . . O1_39 C1_39 C2_39 108.4(11) . . C3_39 C1_39 C2_39 110.0(10) . . O1_39 C1_39 C4_39 111.9(10) . . C3_39 C1_39 C4_39 108.2(10) . . C2_39 C1_39 C4_39 107.8(10) . . F3_39 C2_39 F1_39 108.8(12) . . F3_39 C2_39 F2_39 111.0(12) . . F1_39 C2_39 F2_39 106.0(12) . . F3_39 C2_39 C1_39 110.4(11) . . F1_39 C2_39 C1_39 109.9(12) . . F2_39 C2_39 C1_39 110.6(11) . . F6_39 C3_39 F4_39 107.9(12) . . F6_39 C3_39 F5_39 105.7(11) . . F4_39 C3_39 F5_39 108.6(12) . . F6_39 C3_39 C1_39 111.8(11) . . F4_39 C3_39 C1_39 110.0(11) . . F5_39 C3_39 C1_39 112.6(11) . . F7_39 C4_39 F8_39 108.8(11) . . F7_39 C4_39 F9_39 108.0(12) . . F8_39 C4_39 F9_39 107.3(11) . . F7_39 C4_39 C1_39 112.6(11) . . F8_39 C4_39 C1_39 110.3(11) . . F9_39 C4_39 C1_39 109.6(10) . . C1_50 O1_50 Al9 147.6(19) . . O1_50 C1_50 C2_50 109.7(15) . . O1_50 C1_50 C3_50 107.8(14) . . C2_50 C1_50 C3_50 108.2(14) . . O1_50 C1_50 C4_50 108.5(15) . . C2_50 C1_50 C4_50 110.0(13) . . C3_50 C1_50 C4_50 112.6(14) . . F3_50 C2_50 F2_50 107.5(17) . . F3_50 C2_50 F1_50 107.9(18) . . F2_50 C2_50 F1_50 107.8(18) . . F3_50 C2_50 C1_50 115.0(18) . . F2_50 C2_50 C1_50 109.0(17) . . F1_50 C2_50 C1_50 109(2) . . F4_50 C3_50 F6_50 112.5(18) . . F4_50 C3_50 F5_50 100.9(16) . . F6_50 C3_50 F5_50 108.7(18) . . F4_50 C3_50 C1_50 106.9(17) . . F6_50 C3_50 C1_50 114.0(18) . . F5_50 C3_50 C1_50 113.1(17) . . F8_50 C4_50 F7_50 105.6(17) . . F8_50 C4_50 F9_50 110.7(18) . . F7_50 C4_50 F9_50 106.6(18) . . F8_50 C4_50 C1_50 113.9(17) . . F7_50 C4_50 C1_50 110.8(19) . . F9_50 C4_50 C1_50 109.0(18) . . C1_40 O1_40 Al9 157.6(9) . . O1_40 C1_40 C4_40 109.0(10) . . O1_40 C1_40 C3_40 106.9(10) . . C4_40 C1_40 C3_40 110.4(10) . . O1_40 C1_40 C2_40 112.3(10) . . C4_40 C1_40 C2_40 109.3(9) . . C3_40 C1_40 C2_40 108.9(10) . . F3_40 C2_40 F2_40 110.6(13) . . F3_40 C2_40 F1_40 104.0(12) . . F2_40 C2_40 F1_40 106.8(12) . . F3_40 C2_40 C1_40 111.5(12) . . F2_40 C2_40 C1_40 112.9(11) . . F1_40 C2_40 C1_40 110.5(11) . . F5_40 C3_40 F4_40 104.7(12) . . F5_40 C3_40 F6_40 108.4(13) . . F4_40 C3_40 F6_40 110.1(13) . . F5_40 C3_40 C1_40 113.9(12) . . F4_40 C3_40 C1_40 111.3(11) . . F6_40 C3_40 C1_40 108.5(11) . . F7_40 C4_40 F9_40 108.9(11) . . F7_40 C4_40 F8_40 108.3(12) . . F9_40 C4_40 F8_40 107.9(11) . . F7_40 C4_40 C1_40 110.9(11) . . F9_40 C4_40 C1_40 110.1(10) . . F8_40 C4_40 C1_40 110.7(10) . . C1_41 O1_41 Al9 149.8(8) . . O1_41 C1_41 C2_41 109.1(9) . . O1_41 C1_41 C4_41 111.5(10) . . C2_41 C1_41 C4_41 109.1(9) . . O1_41 C1_41 C3_41 112.0(9) . . C2_41 C1_41 C3_41 109.0(9) . . C4_41 C1_41 C3_41 106.0(9) . . F2_41 C2_41 F3_41 106.9(12) . . F2_41 C2_41 F1_41 110.8(12) . . F3_41 C2_41 F1_41 108.2(12) . . F2_41 C2_41 C1_41 113.0(10) . . F3_41 C2_41 C1_41 113.0(11) . . F1_41 C2_41 C1_41 104.8(10) . . F6_41 C3_41 F4_41 107.6(10) . . F6_41 C3_41 F5_41 110.3(11) . . F4_41 C3_41 F5_41 110.3(10) . . F6_41 C3_41 C1_41 111.0(9) . . F4_41 C3_41 C1_41 111.8(10) . . F5_41 C3_41 C1_41 105.9(10) . . F8_41 C4_41 F9_41 112.7(13) . . F8_41 C4_41 F7_41 107.6(12) . . F9_41 C4_41 F7_41 110.9(12) . . F8_41 C4_41 C1_41 108.9(11) . . F9_41 C4_41 C1_41 106.4(11) . . F7_41 C4_41 C1_41 110.4(11) . . O1_47 Al10 O1_46 105.8(5) . . O1_47 Al10 O1_44 112.7(5) . . O1_46 Al10 O1_44 107.2(5) . . O1_47 Al10 O1_45 107.6(5) . . O1_46 Al10 O1_45 115.0(5) . . O1_44 Al10 O1_45 108.7(4) . . C1_44 O1_44 Al10 148.9(8) . . O1_44 C1_44 C4_44 109.5(9) . . O1_44 C1_44 C2_44 112.0(8) . . C4_44 C1_44 C2_44 111.8(10) . . O1_44 C1_44 C3_44 107.4(9) . . C4_44 C1_44 C3_44 109.2(9) . . C2_44 C1_44 C3_44 106.8(9) . . F3_44 C2_44 F2_44 111.9(11) . . F3_44 C2_44 F1_44 105.1(10) . . F2_44 C2_44 F1_44 101.5(10) . . F3_44 C2_44 C1_44 115.0(10) . . F2_44 C2_44 C1_44 113.7(9) . . F1_44 C2_44 C1_44 108.2(10) . . F6_44 C3_44 F5_44 108.0(10) . . F6_44 C3_44 F4_44 103.5(10) . . F5_44 C3_44 F4_44 109.4(10) . . F6_44 C3_44 C1_44 113.4(10) . . F5_44 C3_44 C1_44 111.7(9) . . F4_44 C3_44 C1_44 110.5(9) . . F9_44 C4_44 F7_44 106.5(11) . . F9_44 C4_44 F8_44 109.6(12) . . F7_44 C4_44 F8_44 105.9(10) . . F9_44 C4_44 C1_44 110.5(10) . . F7_44 C4_44 C1_44 116.2(11) . . F8_44 C4_44 C1_44 107.9(10) . . C1_45 O1_45 Al10 148.2(8) . . O1_45 C1_45 C2_45 110.1(9) . . O1_45 C1_45 C4_45 111.5(9) . . C2_45 C1_45 C4_45 109.7(9) . . O1_45 C1_45 C3_45 107.7(9) . . C2_45 C1_45 C3_45 109.5(9) . . C4_45 C1_45 C3_45 108.3(8) . . F2_45 C2_45 F3_45 106.7(11) . . F2_45 C2_45 F1_45 109.3(11) . . F3_45 C2_45 F1_45 109.6(11) . . F2_45 C2_45 C1_45 110.7(10) . . F3_45 C2_45 C1_45 110.9(10) . . F1_45 C2_45 C1_45 109.6(9) . . F5_45 C3_45 F6_45 107.7(10) . . F5_45 C3_45 F4_45 108.1(10) . . F6_45 C3_45 F4_45 108.3(11) . . F5_45 C3_45 C1_45 112.2(10) . . F6_45 C3_45 C1_45 110.4(9) . . F4_45 C3_45 C1_45 110.1(9) . . F8_45 C4_45 F9_45 106.1(10) . . F8_45 C4_45 F7_45 106.6(9) . . F9_45 C4_45 F7_45 109.5(9) . . F8_45 C4_45 C1_45 110.8(9) . . F9_45 C4_45 C1_45 113.7(9) . . F7_45 C4_45 C1_45 109.7(9) . . C1_46 O1_46 Al10 148.1(7) . . O1_46 C1_46 C4_46 111.4(9) . . O1_46 C1_46 C3_46 108.8(9) . . C4_46 C1_46 C3_46 111.7(9) . . O1_46 C1_46 C2_46 108.8(9) . . C4_46 C1_46 C2_46 109.5(9) . . C3_46 C1_46 C2_46 106.5(9) . . F2_46 C2_46 F3_46 105.5(10) . . F2_46 C2_46 F1_46 111.1(11) . . F3_46 C2_46 F1_46 109.7(10) . . F2_46 C2_46 C1_46 111.6(10) . . F3_46 C2_46 C1_46 111.8(10) . . F1_46 C2_46 C1_46 107.2(10) . . F6_46 C3_46 F5_46 106.6(11) . . F6_46 C3_46 F4_46 113.3(11) . . F5_46 C3_46 F4_46 113.3(11) . . F6_46 C3_46 C1_46 108.7(10) . . F5_46 C3_46 C1_46 107.3(10) . . F4_46 C3_46 C1_46 107.6(10) . . F9_46 C4_46 F7_46 104.3(9) . . F9_46 C4_46 F8_46 111.6(10) . . F7_46 C4_46 F8_46 112.0(10) . . F9_46 C4_46 C1_46 109.6(9) . . F7_46 C4_46 C1_46 112.2(9) . . F8_46 C4_46 C1_46 107.4(9) . . C1_47 O1_47 Al10 149.2(8) . . O1_47 C1_47 C2_47 108.0(9) . . O1_47 C1_47 C4_47 110.5(9) . . C2_47 C1_47 C4_47 110.2(9) . . O1_47 C1_47 C3_47 109.8(9) . . C2_47 C1_47 C3_47 110.0(9) . . C4_47 C1_47 C3_47 108.3(10) . . F1_47 C2_47 F3_47 107.8(10) . . F1_47 C2_47 F2_47 105.7(10) . . F3_47 C2_47 F2_47 104.3(10) . . F1_47 C2_47 C1_47 112.4(9) . . F3_47 C2_47 C1_47 113.1(10) . . F2_47 C2_47 C1_47 112.9(10) . . F5_47 C3_47 F6_47 108.1(11) . . F5_47 C3_47 F4_47 107.6(11) . . F6_47 C3_47 F4_47 107.6(10) . . F5_47 C3_47 C1_47 110.5(10) . . F6_47 C3_47 C1_47 111.6(10) . . F4_47 C3_47 C1_47 111.3(10) . . F8_47 C4_47 F9_47 109.3(12) . . F8_47 C4_47 F7_47 107.3(11) . . F9_47 C4_47 F7_47 106.2(11) . . F8_47 C4_47 C1_47 109.2(10) . . F9_47 C4_47 C1_47 113.2(10) . . F7_47 C4_47 C1_47 111.4(10) . . O1_53 Al11 O1_54 109.6(5) . . O1_53 Al11 O1_51 107.5(5) . . O1_54 Al11 O1_51 108.5(5) . . O1_53 Al11 O1_52 108.2(5) . . O1_54 Al11 O1_52 108.1(5) . . O1_51 Al11 O1_52 114.9(5) . . C1_51 O1_51 Al11 149.4(8) . . O1_51 C1_51 C4_51 111.3(9) . . O1_51 C1_51 C2_51 111.5(9) . . C4_51 C1_51 C2_51 108.2(9) . . O1_51 C1_51 C3_51 106.7(9) . . C4_51 C1_51 C3_51 109.6(9) . . C2_51 C1_51 C3_51 109.6(9) . . F3_51 C2_51 F2_51 107.6(9) . . F3_51 C2_51 F1_51 107.4(9) . . F2_51 C2_51 F1_51 105.2(9) . . F3_51 C2_51 C1_51 113.7(9) . . F2_51 C2_51 C1_51 110.8(9) . . F1_51 C2_51 C1_51 111.7(9) . . F6_51 C3_51 F4_51 106.9(10) . . F6_51 C3_51 F5_51 108.1(10) . . F4_51 C3_51 F5_51 106.6(10) . . F6_51 C3_51 C1_51 112.1(10) . . F4_51 C3_51 C1_51 110.6(9) . . F5_51 C3_51 C1_51 112.3(9) . . F8_51 C4_51 F7_51 107.6(10) . . F8_51 C4_51 F9_51 107.4(10) . . F7_51 C4_51 F9_51 107.7(9) . . F8_51 C4_51 C1_51 111.6(9) . . F7_51 C4_51 C1_51 112.7(9) . . F9_51 C4_51 C1_51 109.6(9) . . C1_52 O1_52 Al11 148.8(8) . . O1_52 C1_52 C3_52 109.6(9) . . O1_52 C1_52 C2_52 110.3(9) . . C3_52 C1_52 C2_52 111.1(10) . . O1_52 C1_52 C4_52 107.3(9) . . C3_52 C1_52 C4_52 109.4(9) . . C2_52 C1_52 C4_52 109.1(9) . . F2_52 C2_52 F1_52 109.6(11) . . F2_52 C2_52 F3_52 108.9(10) . . F1_52 C2_52 F3_52 108.0(11) . . F2_52 C2_52 C1_52 110.1(10) . . F1_52 C2_52 C1_52 110.1(10) . . F3_52 C2_52 C1_52 110.0(10) . . F5_52 C3_52 F4_52 107.3(11) . . F5_52 C3_52 F6_52 106.0(11) . . F4_52 C3_52 F6_52 107.9(11) . . F5_52 C3_52 C1_52 112.6(10) . . F4_52 C3_52 C1_52 111.8(10) . . F6_52 C3_52 C1_52 110.9(10) . . F9_52 C4_52 F7_52 108.7(10) . . F9_52 C4_52 F8_52 108.5(10) . . F7_52 C4_52 F8_52 107.1(10) . . F9_52 C4_52 C1_52 112.3(9) . . F7_52 C4_52 C1_52 111.3(9) . . F8_52 C4_52 C1_52 108.9(10) . . C1_53 O1_53 Al11 147.7(8) . . O1_53 C1_53 C3_53 111.1(9) . . O1_53 C1_53 C2_53 109.8(9) . . C3_53 C1_53 C2_53 110.3(9) . . O1_53 C1_53 C4_53 107.0(9) . . C3_53 C1_53 C4_53 110.4(8) . . C2_53 C1_53 C4_53 108.1(9) . . F3_53 C2_53 F2_53 108.8(10) . . F3_53 C2_53 F1_53 105.6(10) . . F2_53 C2_53 F1_53 105.8(10) . . F3_53 C2_53 C1_53 113.5(10) . . F2_53 C2_53 C1_53 111.5(9) . . F1_53 C2_53 C1_53 111.2(10) . . F6_53 C3_53 F5_53 110.0(10) . . F6_53 C3_53 F4_53 107.9(10) . . F5_53 C3_53 F4_53 108.0(9) . . F6_53 C3_53 C1_53 110.3(9) . . F5_53 C3_53 C1_53 110.6(9) . . F4_53 C3_53 C1_53 109.9(9) . . F9_53 C4_53 F8_53 106.7(9) . . F9_53 C4_53 F7_53 106.8(9) . . F8_53 C4_53 F7_53 107.0(9) . . F9_53 C4_53 C1_53 113.5(9) . . F8_53 C4_53 C1_53 109.5(9) . . F7_53 C4_53 C1_53 112.9(9) . . C1_54 O1_54 Al11 148.3(8) . . O1_54 C1_54 C3_54 112.2(9) . . O1_54 C1_54 C4_54 109.2(9) . . C3_54 C1_54 C4_54 107.6(9) . . O1_54 C1_54 C2_54 110.3(8) . . C3_54 C1_54 C2_54 108.3(9) . . C4_54 C1_54 C2_54 109.2(8) . . F3_54 C2_54 F2_54 107.9(9) . . F3_54 C2_54 F1_54 105.4(9) . . F2_54 C2_54 F1_54 107.7(9) . . F3_54 C2_54 C1_54 110.4(9) . . F2_54 C2_54 C1_54 111.0(9) . . F1_54 C2_54 C1_54 114.1(9) . . F6_54 C3_54 F5_54 106.7(10) . . F6_54 C3_54 F4_54 106.3(10) . . F5_54 C3_54 F4_54 105.8(9) . . F6_54 C3_54 C1_54 111.7(9) . . F5_54 C3_54 C1_54 113.5(9) . . F4_54 C3_54 C1_54 112.4(9) . . F9_54 C4_54 F7_54 107.8(9) . . F9_54 C4_54 F8_54 108.0(9) . . F7_54 C4_54 F8_54 109.3(9) . . F9_54 C4_54 C1_54 109.9(9) . . F7_54 C4_54 C1_54 112.4(9) . . F8_54 C4_54 C1_54 109.3(9) . . O1_57 Al12 O1_56 108.6(5) . . O1_57 Al12 O1_55 112.8(5) . . O1_56 Al12 O1_55 107.9(5) . . O1_57 Al12 O1_58 106.4(4) . . O1_56 Al12 O1_58 114.0(5) . . O1_55 Al12 O1_58 107.3(5) . . C1_55 O1_55 Al12 149.6(8) . . F2_55 C2_55 F3_55 107.7(10) . . F2_55 C2_55 F1_55 105.6(9) . . F3_55 C2_55 F1_55 107.1(10) . . F2_55 C2_55 C1_55 112.7(9) . . F3_55 C2_55 C1_55 112.0(9) . . F1_55 C2_55 C1_55 111.3(9) . . F6_55 C3_55 F4_55 106.2(9) . . F6_55 C3_55 F5_55 108.5(9) . . F4_55 C3_55 F5_55 106.9(9) . . F6_55 C3_55 C1_55 110.8(8) . . F4_55 C3_55 C1_55 111.1(8) . . F5_55 C3_55 C1_55 113.0(9) . . F9_55 C4_55 F7_55 106.3(9) . . F9_55 C4_55 F8_55 107.1(9) . . F7_55 C4_55 F8_55 108.0(9) . . F9_55 C4_55 C1_55 112.3(9) . . F7_55 C4_55 C1_55 111.7(9) . . F8_55 C4_55 C1_55 111.2(9) . . O1_55 C1_55 C4_55 109.0(9) . . O1_55 C1_55 C3_55 109.3(8) . . C4_55 C1_55 C3_55 110.5(8) . . O1_55 C1_55 C2_55 109.9(8) . . C4_55 C1_55 C2_55 108.9(8) . . C3_55 C1_55 C2_55 109.3(8) . . C1_56 O1_56 Al12 151.3(8) . . O1_56 C1_56 C4_56 111.1(8) . . O1_56 C1_56 C2_56 108.3(8) . . C4_56 C1_56 C2_56 110.8(8) . . O1_56 C1_56 C3_56 111.5(8) . . C4_56 C1_56 C3_56 107.3(9) . . C2_56 C1_56 C3_56 107.8(8) . . F3_56 C2_56 F2_56 107.1(9) . . F3_56 C2_56 F1_56 106.8(9) . . F2_56 C2_56 F1_56 106.6(9) . . F3_56 C2_56 C1_56 112.2(9) . . F2_56 C2_56 C1_56 114.0(9) . . F1_56 C2_56 C1_56 109.7(9) . . F5_56 C3_56 F4_56 106.4(10) . . F5_56 C3_56 F6_56 109.5(10) . . F4_56 C3_56 F6_56 107.4(10) . . F5_56 C3_56 C1_56 114.0(9) . . F4_56 C3_56 C1_56 109.4(9) . . F6_56 C3_56 C1_56 109.7(9) . . F8_56 C4_56 F7_56 108.5(10) . . F8_56 C4_56 F9_56 107.6(11) . . F7_56 C4_56 F9_56 107.1(10) . . F8_56 C4_56 C1_56 112.1(9) . . F7_56 C4_56 C1_56 113.1(9) . . F9_56 C4_56 C1_56 108.2(10) . . C1_57 O1_57 Al12 150.8(8) . . O1_57 C1_57 C4_57 112.2(8) . . O1_57 C1_57 C2_57 109.7(8) . . C4_57 C1_57 C2_57 110.1(8) . . O1_57 C1_57 C3_57 107.9(8) . . C4_57 C1_57 C3_57 109.1(8) . . C2_57 C1_57 C3_57 107.7(8) . . F1_57 C2_57 F3_57 104.2(9) . . F1_57 C2_57 F2_57 111.8(9) . . F3_57 C2_57 F2_57 107.8(9) . . F1_57 C2_57 C1_57 111.4(8) . . F3_57 C2_57 C1_57 111.9(9) . . F2_57 C2_57 C1_57 109.5(8) . . F6_57 C3_57 F4_57 107.2(9) . . F6_57 C3_57 F5_57 108.4(9) . . F4_57 C3_57 F5_57 104.9(8) . . F6_57 C3_57 C1_57 110.3(8) . . F4_57 C3_57 C1_57 113.0(8) . . F5_57 C3_57 C1_57 112.8(8) . . F7_57 C4_57 F9_57 106.7(9) . . F7_57 C4_57 F8_57 108.0(9) . . F9_57 C4_57 F8_57 108.4(9) . . F7_57 C4_57 C1_57 112.9(8) . . F9_57 C4_57 C1_57 110.7(9) . . F8_57 C4_57 C1_57 110.1(8) . . C1_58 O1_58 Al12 148.3(8) . . O1_58 C1_58 C3_58 108.3(8) . . O1_58 C1_58 C4_58 110.1(8) . . C3_58 C1_58 C4_58 108.5(8) . . O1_58 C1_58 C2_58 111.0(8) . . C3_58 C1_58 C2_58 110.6(8) . . C4_58 C1_58 C2_58 108.4(9) . . F2_58 C2_58 F1_58 107.2(10) . . F2_58 C2_58 F3_58 107.5(10) . . F1_58 C2_58 F3_58 108.1(9) . . F2_58 C2_58 C1_58 109.7(9) . . F1_58 C2_58 C1_58 111.9(8) . . F3_58 C2_58 C1_58 112.2(9) . . F6_58 C3_58 F5_58 107.3(8) . . F6_58 C3_58 F4_58 105.9(9) . . F5_58 C3_58 F4_58 106.8(9) . . F6_58 C3_58 C1_58 111.0(8) . . F5_58 C3_58 C1_58 115.1(9) . . F4_58 C3_58 C1_58 110.2(8) . . F9_58 C4_58 F8_58 107.5(10) . . F9_58 C4_58 F7_58 108.4(9) . . F8_58 C4_58 F7_58 106.0(10) . . F9_58 C4_58 C1_58 113.3(9) . . F8_58 C4_58 C1_58 110.2(9) . . F7_58 C4_58 C1_58 111.1(9) . . O1_62 Al13 O1_59 107.5(4) . . O1_62 Al13 O1_60 107.8(5) . . O1_59 Al13 O1_60 116.6(5) . . O1_62 Al13 O1_61 113.6(5) . . O1_59 Al13 O1_61 106.5(4) . . O1_60 Al13 O1_61 105.0(5) . . C1_59 O1_59 Al13 145.4(7) . . O1_59 C1_59 C2_59 107.5(9) . . O1_59 C1_59 C4_59 111.3(8) . . C2_59 C1_59 C4_59 110.2(8) . . O1_59 C1_59 C3_59 108.5(8) . . C2_59 C1_59 C3_59 109.2(8) . . C4_59 C1_59 C3_59 110.1(9) . . F2_59 C2_59 F3_59 105.7(9) . . F2_59 C2_59 F1_59 107.7(10) . . F3_59 C2_59 F1_59 107.9(9) . . F2_59 C2_59 C1_59 111.7(9) . . F3_59 C2_59 C1_59 112.6(9) . . F1_59 C2_59 C1_59 110.9(9) . . F5_59 C3_59 F6_59 108.2(9) . . F5_59 C3_59 F4_59 107.8(9) . . F6_59 C3_59 F4_59 106.9(9) . . F5_59 C3_59 C1_59 111.1(9) . . F6_59 C3_59 C1_59 111.2(9) . . F4_59 C3_59 C1_59 111.4(9) . . F8_59 C4_59 F9_59 108.7(9) . . F8_59 C4_59 F7_59 107.9(9) . . F9_59 C4_59 F7_59 107.5(9) . . F8_59 C4_59 C1_59 110.9(9) . . F9_59 C4_59 C1_59 111.0(9) . . F7_59 C4_59 C1_59 110.7(9) . . C1_60 O1_60 Al13 149.9(8) . . O1_60 C1_60 C2_60 112.6(8) . . O1_60 C1_60 C3_60 109.9(9) . . C2_60 C1_60 C3_60 108.1(8) . . O1_60 C1_60 C4_60 109.0(8) . . C2_60 C1_60 C4_60 109.0(8) . . C3_60 C1_60 C4_60 108.2(8) . . F1_60 C2_60 F3_60 108.4(9) . . F1_60 C2_60 F2_60 106.7(9) . . F3_60 C2_60 F2_60 107.1(9) . . F1_60 C2_60 C1_60 111.5(8) . . F3_60 C2_60 C1_60 113.5(9) . . F2_60 C2_60 C1_60 109.4(8) . . F6_60 C3_60 F4_60 107.0(10) . . F6_60 C3_60 F5_60 106.9(9) . . F4_60 C3_60 F5_60 107.5(10) . . F6_60 C3_60 C1_60 110.7(9) . . F4_60 C3_60 C1_60 110.8(9) . . F5_60 C3_60 C1_60 113.6(9) . . F9_60 C4_60 F8_60 107.9(9) . . F9_60 C4_60 F7_60 108.8(9) . . F8_60 C4_60 F7_60 106.7(9) . . F9_60 C4_60 C1_60 110.2(8) . . F8_60 C4_60 C1_60 111.1(9) . . F7_60 C4_60 C1_60 112.0(9) . . C1_61 O1_61 Al13 147.1(8) . . O1_61 C1_61 C3_61 111.6(8) . . O1_61 C1_61 C2_61 106.5(9) . . C3_61 C1_61 C2_61 109.2(8) . . O1_61 C1_61 C4_61 110.8(9) . . C3_61 C1_61 C4_61 109.8(8) . . C2_61 C1_61 C4_61 108.9(8) . . F3_61 C2_61 F2_61 108.6(9) . . F3_61 C2_61 F1_61 106.9(9) . . F2_61 C2_61 F1_61 106.7(9) . . F3_61 C2_61 C1_61 113.0(9) . . F2_61 C2_61 C1_61 112.1(9) . . F1_61 C2_61 C1_61 109.3(9) . . F4_61 C3_61 F6_61 107.3(9) . . F4_61 C3_61 F5_61 106.8(9) . . F6_61 C3_61 F5_61 107.2(9) . . F4_61 C3_61 C1_61 111.7(9) . . F6_61 C3_61 C1_61 111.4(9) . . F5_61 C3_61 C1_61 112.3(9) . . F9_61 C4_61 F8_61 108.7(9) . . F9_61 C4_61 F7_61 108.0(9) . . F8_61 C4_61 F7_61 107.6(9) . . F9_61 C4_61 C1_61 110.7(9) . . F8_61 C4_61 C1_61 110.8(9) . . F7_61 C4_61 C1_61 111.0(9) . . C1_62 O1_62 Al13 150.5(8) . . O1_62 C1_62 C2_62 111.4(8) . . O1_62 C1_62 C4_62 109.2(9) . . C2_62 C1_62 C4_62 109.1(9) . . O1_62 C1_62 C3_62 109.1(9) . . C2_62 C1_62 C3_62 108.0(9) . . C4_62 C1_62 C3_62 110.0(8) . . F3_62 C2_62 F1_62 108.5(9) . . F3_62 C2_62 F2_62 106.5(9) . . F1_62 C2_62 F2_62 107.2(9) . . F3_62 C2_62 C1_62 112.6(9) . . F1_62 C2_62 C1_62 113.2(9) . . F2_62 C2_62 C1_62 108.5(9) . . F6_62 C3_62 F5_62 106.6(9) . . F6_62 C3_62 F4_62 108.2(9) . . F5_62 C3_62 F4_62 109.5(9) . . F6_62 C3_62 C1_62 111.5(9) . . F5_62 C3_62 C1_62 112.0(9) . . F4_62 C3_62 C1_62 108.9(9) . . F7_62 C4_62 F9_62 107.1(9) . . F7_62 C4_62 F8_62 109.8(9) . . F9_62 C4_62 F8_62 108.5(10) . . F7_62 C4_62 C1_62 112.3(9) . . F9_62 C4_62 C1_62 111.2(9) . . F8_62 C4_62 C1_62 107.9(9) . . O1_64 Al14 O1_65 114.3(4) . . O1_64 Al14 O1_66 108.5(4) . . O1_65 Al14 O1_66 108.4(4) . . O1_64 Al14 O1_63 107.4(4) . . O1_65 Al14 O1_63 106.2(4) . . O1_66 Al14 O1_63 112.2(4) . . C1_63 O1_63 Al14 146.3(7) . . O1_63 C1_63 C3_63 107.4(8) . . O1_63 C1_63 C4_63 111.7(8) . . C3_63 C1_63 C4_63 109.8(8) . . O1_63 C1_63 C2_63 110.4(8) . . C3_63 C1_63 C2_63 107.5(8) . . C4_63 C1_63 C2_63 109.8(8) . . F1_63 C2_63 F2_63 109.2(10) . . F1_63 C2_63 F3_63 107.4(9) . . F2_63 C2_63 F3_63 104.7(9) . . F1_63 C2_63 C1_63 113.4(9) . . F2_63 C2_63 C1_63 109.9(9) . . F3_63 C2_63 C1_63 111.8(9) . . F6_63 C3_63 F4_63 107.5(9) . . F6_63 C3_63 F5_63 107.3(9) . . F4_63 C3_63 F5_63 106.6(10) . . F6_63 C3_63 C1_63 114.3(9) . . F4_63 C3_63 C1_63 110.7(8) . . F5_63 C3_63 C1_63 110.1(9) . . F8_63 C4_63 F9_63 109.3(10) . . F8_63 C4_63 F7_63 107.7(10) . . F9_63 C4_63 F7_63 106.1(9) . . F8_63 C4_63 C1_63 110.5(9) . . F9_63 C4_63 C1_63 113.2(9) . . F7_63 C4_63 C1_63 109.8(9) . . C1_64 O1_64 Al14 148.4(7) . . O1_64 C1_64 C2_64 111.2(8) . . O1_64 C1_64 C3_64 108.9(8) . . C2_64 C1_64 C3_64 109.7(8) . . O1_64 C1_64 C4_64 107.4(8) . . C2_64 C1_64 C4_64 110.5(8) . . C3_64 C1_64 C4_64 109.0(8) . . F3_64 C2_64 F1_64 109.3(9) . . F3_64 C2_64 F2_64 105.4(9) . . F1_64 C2_64 F2_64 107.0(9) . . F3_64 C2_64 C1_64 113.6(9) . . F1_64 C2_64 C1_64 111.4(9) . . F2_64 C2_64 C1_64 109.7(8) . . F4_64 C3_64 F6_64 107.8(8) . . F4_64 C3_64 F5_64 106.9(8) . . F6_64 C3_64 F5_64 106.5(8) . . F4_64 C3_64 C1_64 111.7(8) . . F6_64 C3_64 C1_64 111.8(8) . . F5_64 C3_64 C1_64 111.8(8) . . F7_64 C4_64 F8_64 109.1(9) . . F7_64 C4_64 F9_64 106.1(9) . . F8_64 C4_64 F9_64 106.9(9) . . F7_64 C4_64 C1_64 112.6(9) . . F8_64 C4_64 C1_64 111.6(8) . . F9_64 C4_64 C1_64 110.2(8) . . C1_65 O1_65 Al14 147.4(7) . . O1_65 C1_65 C3_65 110.8(8) . . O1_65 C1_65 C4_65 108.3(8) . . C3_65 C1_65 C4_65 109.7(8) . . O1_65 C1_65 C2_65 111.3(7) . . C3_65 C1_65 C2_65 108.8(8) . . C4_65 C1_65 C2_65 107.9(8) . . F3_65 C2_65 F2_65 106.8(9) . . F3_65 C2_65 F1_65 106.3(8) . . F2_65 C2_65 F1_65 106.4(9) . . F3_65 C2_65 C1_65 113.7(8) . . F2_65 C2_65 C1_65 113.1(8) . . F1_65 C2_65 C1_65 110.1(8) . . F5_65 C3_65 F6_65 107.2(8) . . F5_65 C3_65 F4_65 108.8(9) . . F6_65 C3_65 F4_65 106.5(8) . . F5_65 C3_65 C1_65 111.9(8) . . F6_65 C3_65 C1_65 111.5(8) . . F4_65 C3_65 C1_65 110.8(8) . . F7_65 C4_65 F8_65 106.3(9) . . F7_65 C4_65 F9_65 107.2(9) . . F8_65 C4_65 F9_65 106.7(9) . . F7_65 C4_65 C1_65 111.9(9) . . F8_65 C4_65 C1_65 113.3(9) . . F9_65 C4_65 C1_65 111.1(8) . . C1_66 O1_66 Al14 149.9(7) . . O1_66 C1_66 C2_66 112.0(8) . . O1_66 C1_66 C4_66 109.2(8) . . C2_66 C1_66 C4_66 109.6(8) . . O1_66 C1_66 C3_66 109.6(8) . . C2_66 C1_66 C3_66 109.1(8) . . C4_66 C1_66 C3_66 107.2(8) . . F2_66 C2_66 F1_66 108.6(9) . . F2_66 C2_66 F3_66 106.5(8) . . F1_66 C2_66 F3_66 105.5(8) . . F2_66 C2_66 C1_66 111.4(8) . . F1_66 C2_66 C1_66 112.4(9) . . F3_66 C2_66 C1_66 112.0(8) . . F5_66 C3_66 F6_66 108.0(9) . . F5_66 C3_66 F4_66 106.2(9) . . F6_66 C3_66 F4_66 104.8(10) . . F5_66 C3_66 C1_66 114.9(9) . . F6_66 C3_66 C1_66 111.3(9) . . F4_66 C3_66 C1_66 111.0(9) . . F9_66 C4_66 F8_66 107.5(10) . . F9_66 C4_66 F7_66 108.0(9) . . F8_66 C4_66 F7_66 106.3(9) . . F9_66 C4_66 C1_66 110.2(9) . . F8_66 C4_66 C1_66 111.2(9) . . F7_66 C4_66 C1_66 113.4(8) . . O1_68 Al15 O1_67 106.6(4) . . O1_68 Al15 O1_70 114.6(5) . . O1_67 Al15 O1_70 107.8(4) . . O1_68 Al15 O1_69 108.1(4) . . O1_67 Al15 O1_69 111.1(4) . . O1_70 Al15 O1_69 108.7(4) . . C1_67 O1_67 Al15 149.7(7) . . O1_67 C1_67 C4_67 108.6(8) . . O1_67 C1_67 C3_67 110.0(8) . . C4_67 C1_67 C3_67 108.8(8) . . O1_67 C1_67 C2_67 110.8(8) . . C4_67 C1_67 C2_67 109.5(8) . . C3_67 C1_67 C2_67 109.2(8) . . F1_67 C2_67 F2_67 107.2(8) . . F1_67 C2_67 F3_67 106.2(8) . . F2_67 C2_67 F3_67 107.3(8) . . F1_67 C2_67 C1_67 111.6(8) . . F2_67 C2_67 C1_67 112.0(8) . . F3_67 C2_67 C1_67 112.1(8) . . F4_67 C3_67 F5_67 105.9(8) . . F4_67 C3_67 F6_67 107.9(8) . . F5_67 C3_67 F6_67 108.5(8) . . F4_67 C3_67 C1_67 111.6(8) . . F5_67 C3_67 C1_67 112.6(8) . . F6_67 C3_67 C1_67 110.2(8) . . F9_67 C4_67 F8_67 105.8(8) . . F9_67 C4_67 F7_67 106.8(8) . . F8_67 C4_67 F7_67 107.1(8) . . F9_67 C4_67 C1_67 112.1(8) . . F8_67 C4_67 C1_67 114.1(8) . . F7_67 C4_67 C1_67 110.5(8) . . C1_68 O1_68 Al15 148.0(7) . . O1_68 C1_68 C2_68 111.4(8) . . O1_68 C1_68 C4_68 108.8(8) . . C2_68 C1_68 C4_68 109.8(8) . . O1_68 C1_68 C3_68 109.7(8) . . C2_68 C1_68 C3_68 108.3(8) . . C4_68 C1_68 C3_68 108.8(7) . . F2_68 C2_68 F1_68 105.8(8) . . F2_68 C2_68 F3_68 108.0(9) . . F1_68 C2_68 F3_68 106.3(9) . . F2_68 C2_68 C1_68 112.7(8) . . F1_68 C2_68 C1_68 110.4(8) . . F3_68 C2_68 C1_68 113.2(8) . . F6_68 C3_68 F5_68 108.7(8) . . F6_68 C3_68 F4_68 106.4(8) . . F5_68 C3_68 F4_68 108.4(8) . . F6_68 C3_68 C1_68 111.1(8) . . F5_68 C3_68 C1_68 112.8(8) . . F4_68 C3_68 C1_68 109.3(8) . . F9_68 C4_68 F8_68 106.3(9) . . F9_68 C4_68 F7_68 106.8(9) . . F8_68 C4_68 F7_68 107.9(9) . . F9_68 C4_68 C1_68 111.6(8) . . F8_68 C4_68 C1_68 111.2(8) . . F7_68 C4_68 C1_68 112.6(8) . . C1_69 O1_69 Al15 151.1(8) . . O1_69 C1_69 C3_69 110.8(8) . . O1_69 C1_69 C2_69 108.6(9) . . C3_69 C1_69 C2_69 109.9(9) . . O1_69 C1_69 C4_69 110.9(8) . . C3_69 C1_69 C4_69 107.6(9) . . C2_69 C1_69 C4_69 109.0(9) . . F3_69 C2_69 F1_69 109.4(10) . . F3_69 C2_69 F2_69 108.3(10) . . F1_69 C2_69 F2_69 105.7(11) . . F3_69 C2_69 C1_69 113.7(9) . . F1_69 C2_69 C1_69 110.8(9) . . F2_69 C2_69 C1_69 108.6(10) . . F4_69 C3_69 F5_69 108.0(10) . . F4_69 C3_69 F6_69 106.0(11) . . F5_69 C3_69 F6_69 107.6(10) . . F4_69 C3_69 C1_69 113.2(10) . . F5_69 C3_69 C1_69 112.1(9) . . F6_69 C3_69 C1_69 109.7(10) . . F8_69 C4_69 F7_69 108.6(10) . . F8_69 C4_69 F9_69 107.3(11) . . F7_69 C4_69 F9_69 107.8(10) . . F8_69 C4_69 C1_69 111.5(9) . . F7_69 C4_69 C1_69 113.2(9) . . F9_69 C4_69 C1_69 108.3(10) . . C1_70 O1_70 Al15 147.0(8) . . O1_70 C1_70 C3_70 111.7(9) . . O1_70 C1_70 C2_70 108.0(9) . . C3_70 C1_70 C2_70 112.2(9) . . O1_70 C1_70 C4_70 112.2(9) . . C3_70 C1_70 C4_70 107.7(9) . . C2_70 C1_70 C4_70 105.0(9) . . F1_70 C2_70 F3_70 112.2(10) . . F1_70 C2_70 F2_70 103.1(11) . . F3_70 C2_70 F2_70 103.9(10) . . F1_70 C2_70 C1_70 115.3(9) . . F3_70 C2_70 C1_70 114.5(9) . . F2_70 C2_70 C1_70 106.2(10) . . F4_70 C3_70 F5_70 104.3(10) . . F4_70 C3_70 F6_70 107.4(10) . . F5_70 C3_70 F6_70 111.6(10) . . F4_70 C3_70 C1_70 112.6(10) . . F5_70 C3_70 C1_70 115.3(9) . . F6_70 C3_70 C1_70 105.5(9) . . F9_70 C4_70 F7_70 108.5(9) . . F9_70 C4_70 F8_70 105.5(10) . . F7_70 C4_70 F8_70 109.0(10) . . F9_70 C4_70 C1_70 112.0(9) . . F7_70 C4_70 C1_70 111.1(9) . . F8_70 C4_70 C1_70 110.5(10) . . O1_73 Al16 O1_74 109.4(5) . . O1_73 Al16 O1_72 112.1(5) . . O1_74 Al16 O1_72 109.2(5) . . O1_73 Al16 O1_71 107.4(5) . . O1_74 Al16 O1_71 111.5(5) . . O1_72 Al16 O1_71 107.3(5) . . C1_71 O1_71 Al16 153.9(9) . . O1_71 C1_71 C4_71 112.6(9) . . O1_71 C1_71 C3_71 109.5(9) . . C4_71 C1_71 C3_71 106.7(9) . . O1_71 C1_71 C2_71 111.1(9) . . C4_71 C1_71 C2_71 109.9(9) . . C3_71 C1_71 C2_71 106.7(8) . . F3_71 C2_71 F1_71 108.4(10) . . F3_71 C2_71 F2_71 106.6(9) . . F1_71 C2_71 F2_71 107.8(9) . . F3_71 C2_71 C1_71 111.7(9) . . F1_71 C2_71 C1_71 109.0(9) . . F2_71 C2_71 C1_71 113.2(9) . . F4_71 C3_71 F6_71 107.8(10) . . F4_71 C3_71 F5_71 105.7(10) . . F6_71 C3_71 F5_71 107.0(9) . . F4_71 C3_71 C1_71 110.6(9) . . F6_71 C3_71 C1_71 111.5(9) . . F5_71 C3_71 C1_71 114.0(9) . . F8_71 C4_71 F9_71 107.7(10) . . F8_71 C4_71 F7_71 106.3(9) . . F9_71 C4_71 F7_71 106.2(10) . . F8_71 C4_71 C1_71 115.3(9) . . F9_71 C4_71 C1_71 110.5(9) . . F7_71 C4_71 C1_71 110.2(9) . . C1_72 O1_72 Al16 147.4(8) . . O1_72 C1_72 C4_72 110.6(9) . . O1_72 C1_72 C2_72 111.3(9) . . C4_72 C1_72 C2_72 107.9(9) . . O1_72 C1_72 C3_72 107.8(9) . . C4_72 C1_72 C3_72 109.2(8) . . C2_72 C1_72 C3_72 110.1(9) . . F2_72 C2_72 F1_72 108.4(10) . . F2_72 C2_72 F3_72 107.3(10) . . F1_72 C2_72 F3_72 106.4(10) . . F2_72 C2_72 C1_72 113.6(9) . . F1_72 C2_72 C1_72 111.6(10) . . F3_72 C2_72 C1_72 109.1(9) . . F5_72 C3_72 F6_72 107.7(9) . . F5_72 C3_72 F4_72 106.6(9) . . F6_72 C3_72 F4_72 106.6(9) . . F5_72 C3_72 C1_72 112.7(9) . . F6_72 C3_72 C1_72 111.8(9) . . F4_72 C3_72 C1_72 111.0(9) . . F8_72 C4_72 F9_72 105.5(9) . . F8_72 C4_72 F7_72 106.8(9) . . F9_72 C4_72 F7_72 105.9(9) . . F8_72 C4_72 C1_72 114.0(9) . . F9_72 C4_72 C1_72 112.1(9) . . F7_72 C4_72 C1_72 111.9(9) . . C1_73 O1_73 Al16 151.8(8) . . O1_73 C1_73 C4_73 108.1(9) . . O1_73 C1_73 C2_73 111.1(9) . . C4_73 C1_73 C2_73 110.8(9) . . O1_73 C1_73 C3_73 106.3(9) . . C4_73 C1_73 C3_73 112.0(9) . . C2_73 C1_73 C3_73 108.4(9) . . F3_73 C2_73 F2_73 104.8(10) . . F3_73 C2_73 F1_73 105.5(10) . . F2_73 C2_73 F1_73 106.8(10) . . F3_73 C2_73 C1_73 112.3(9) . . F2_73 C2_73 C1_73 114.0(9) . . F1_73 C2_73 C1_73 112.7(10) . . F6_73 C3_73 F5_73 106.8(10) . . F6_73 C3_73 F4_73 109.3(10) . . F5_73 C3_73 F4_73 107.7(10) . . F6_73 C3_73 C1_73 111.8(10) . . F5_73 C3_73 C1_73 110.9(9) . . F4_73 C3_73 C1_73 110.0(9) . . F7_73 C4_73 F9_73 108.0(10) . . F7_73 C4_73 F8_73 107.6(10) . . F9_73 C4_73 F8_73 106.5(10) . . F7_73 C4_73 C1_73 111.8(9) . . F9_73 C4_73 C1_73 110.0(9) . . F8_73 C4_73 C1_73 112.6(10) . . C1_74 O1_74 Al16 147.2(8) . . O1_74 C1_74 C2_74 112.3(9) . . O1_74 C1_74 C3_74 110.3(9) . . C2_74 C1_74 C3_74 109.3(9) . . O1_74 C1_74 C4_74 106.6(9) . . C2_74 C1_74 C4_74 109.1(8) . . C3_74 C1_74 C4_74 109.2(9) . . F1_74 C2_74 F3_74 108.3(9) . . F1_74 C2_74 F2_74 107.0(9) . . F3_74 C2_74 F2_74 108.2(9) . . F1_74 C2_74 C1_74 110.3(9) . . F3_74 C2_74 C1_74 112.2(9) . . F2_74 C2_74 C1_74 110.6(9) . . F6_74 C3_74 F5_74 107.3(10) . . F6_74 C3_74 F4_74 106.4(10) . . F5_74 C3_74 F4_74 103.8(10) . . F6_74 C3_74 C1_74 114.3(10) . . F5_74 C3_74 C1_74 113.1(10) . . F4_74 C3_74 C1_74 111.2(10) . . F7_74 C4_74 F8_74 107.5(9) . . F7_74 C4_74 F9_74 107.9(9) . . F8_74 C4_74 F9_74 106.9(10) . . F7_74 C4_74 C1_74 112.8(9) . . F8_74 C4_74 C1_74 111.9(9) . . F9_74 C4_74 C1_74 109.6(9) . . N1_75 In1 N2_76 97.5(3) . . N1_75 In1 N2_75 68.9(3) . . N2_76 In1 N2_75 87.7(3) . . N1_75 In1 N1_76 87.1(3) . . N2_76 In1 N1_76 69.2(3) . . N2_75 In1 N1_76 144.5(3) . . N1_75 In1 In4 153.6(2) . . N2_76 In1 In4 106.1(2) . . N2_75 In1 In4 99.8(2) . . N1_76 In1 In4 112.1(2) . . N1_75 In1 In2 107.7(2) . . N2_76 In1 In2 148.5(2) . . N2_75 In1 In2 118.6(2) . . N1_76 In1 In2 93.0(2) . . In4 In1 In2 55.51(3) . . N1_77 In2 N2_77 71.7(3) . . N1_77 In2 In4 143.4(3) . . N2_77 In2 In4 144.8(2) . . N1_77 In2 In3 101.7(3) . . N2_77 In2 In3 128.3(2) . . In4 In2 In3 61.24(4) . . N1_77 In2 In1 124.1(3) . . N2_77 In2 In1 99.3(2) . . In4 In2 In1 61.81(4) . . In3 In2 In1 123.05(4) . . N2_78 In3 N1_80 97.1(3) . . N2_78 In3 N2_80 87.5(4) . . N1_80 In3 N2_80 70.7(3) . . N2_78 In3 N1_78 69.6(4) . . N1_80 In3 N1_78 88.7(3) . . N2_80 In3 N1_78 147.2(3) . . N2_78 In3 In4 155.7(2) . . N1_80 In3 In4 104.6(2) . . N2_80 In3 In4 109.9(3) . . N1_78 In3 In4 99.7(2) . . N2_78 In3 In2 107.9(2) . . N1_80 In3 In2 149.7(2) . . N2_80 In3 In2 93.1(2) . . N1_78 In3 In2 115.6(2) . . In4 In3 In2 55.92(3) . . N2_79 In4 N1_79 71.9(3) . . N2_79 In4 In2 147.2(2) . . N1_79 In4 In2 140.5(3) . . N2_79 In4 In3 106.3(3) . . N1_79 In4 In3 125.1(3) . . In2 In4 In3 62.84(4) . . N2_79 In4 In1 119.4(3) . . N1_79 In4 In1 97.4(3) . . In2 In4 In1 62.68(4) . . In3 In4 In1 125.52(4) . . C5_75 N1_75 C1_75 118.1(11) . . C5_75 N1_75 In1 120.8(8) . . C1_75 N1_75 In1 120.7(9) . . C10_75 N2_75 C6_75 118.6(11) . . C10_75 N2_75 In1 123.2(9) . . C6_75 N2_75 In1 117.8(8) . . N1_75 C1_75 C2_75 122.3(13) . . N1_75 C1_75 H1_75 118.9 . . C2_75 C1_75 H1_75 118.9 . . C3_75 C2_75 C1_75 119.6(13) . . C3_75 C2_75 H2_75 120.2 . . C1_75 C2_75 H2_75 120.2 . . C2_75 C3_75 C4_75 118.3(13) . . C2_75 C3_75 H3_75 120.8 . . C4_75 C3_75 H3_75 120.8 . . C5_75 C4_75 C3_75 120.2(13) . . C5_75 C4_75 H4_75 119.9 . . C3_75 C4_75 H4_75 119.9 . . N1_75 C5_75 C4_75 121.4(12) . . N1_75 C5_75 C6_75 116.7(11) . . C4_75 C5_75 C6_75 121.8(12) . . C7_75 C6_75 N2_75 120.9(12) . . C7_75 C6_75 C5_75 123.4(12) . . N2_75 C6_75 C5_75 115.6(11) . . C6_75 C7_75 C8_75 119.4(13) . . C6_75 C7_75 H7_75 120.3 . . C8_75 C7_75 H7_75 120.3 . . C9_75 C8_75 C7_75 118.6(14) . . C9_75 C8_75 H8_75 120.7 . . C7_75 C8_75 H8_75 120.7 . . C8_75 C9_75 C10_75 120.2(14) . . C8_75 C9_75 H9_75 119.9 . . C10_75 C9_75 H9_75 119.9 . . N2_75 C10_75 C9_75 122.2(13) . . N2_75 C10_75 H10_75 118.9 . . C9_75 C10_75 H10_75 118.9 . . C5_76 N1_76 C1_76 117.9(11) . . C5_76 N1_76 In1 118.4(8) . . C1_76 N1_76 In1 122.2(8) . . C10_76 N2_76 C6_76 118.6(11) . . C10_76 N2_76 In1 122.1(9) . . C6_76 N2_76 In1 119.1(8) . . C2_76 C1_76 N1_76 124.2(12) . . C2_76 C1_76 H1_76 117.9 . . N1_76 C1_76 H1_76 117.9 . . C1_76 C2_76 C3_76 118.4(13) . . C1_76 C2_76 H2_76 120.8 . . C3_76 C2_76 H2_76 120.8 . . C4_76 C3_76 C2_76 116.3(13) . . C4_76 C3_76 H3_76 121.8 . . C2_76 C3_76 H3_76 121.8 . . C5_76 C4_76 C3_76 119.4(13) . . C5_76 C4_76 H4_76 120.3 . . C3_76 C4_76 H4_76 120.3 . . N1_76 C5_76 C4_76 123.7(13) . . N1_76 C5_76 C6_76 115.8(11) . . C4_76 C5_76 C6_76 120.5(12) . . N2_76 C6_76 C7_76 121.0(12) . . N2_76 C6_76 C5_76 116.6(11) . . C7_76 C6_76 C5_76 122.4(12) . . C6_76 C7_76 C9_76 119.8(13) . . C6_76 C7_76 H7_76 120.1 . . C9_76 C7_76 H7_76 120.1 . . C8_76 C9_76 C7_76 119.7(13) . . C8_76 C9_76 H9_76 120.1 . . C7_76 C9_76 H9_76 120.1 . . C9_76 C8_76 C10_76 117.2(13) . . C9_76 C8_76 H8_76 121.4 . . C10_76 C8_76 H8_76 121.4 . . N2_76 C10_76 C8_76 123.6(13) . . N2_76 C10_76 H10_76 118.2 . . C8_76 C10_76 H10_76 118.2 . . C1_77 N1_77 C5_77 116.4(11) . . C1_77 N1_77 In2 124.9(9) . . C5_77 N1_77 In2 117.0(8) . . C10_77 N2_77 C6_77 118.2(11) . . C10_77 N2_77 In2 124.3(8) . . C6_77 N2_77 In2 115.0(8) . . N1_77 C1_77 C2_77 124.6(13) . . N1_77 C1_77 H1_77 117.7 . . C2_77 C1_77 H1_77 117.7 . . C1_77 C2_77 C3_77 116.5(13) . . C1_77 C2_77 H2_77 121.7 . . C3_77 C2_77 H2_77 121.7 . . C4_77 C3_77 C2_77 122.4(13) . . C4_77 C3_77 H3_77 118.8 . . C2_77 C3_77 H3_77 118.8 . . C3_77 C4_77 C5_77 116.6(13) . . C3_77 C4_77 H4_77 121.7 . . C5_77 C4_77 H4_77 121.7 . . N1_77 C5_77 C4_77 123.4(12) . . N1_77 C5_77 C6_77 116.1(12) . . C4_77 C5_77 C6_77 120.5(12) . . N2_77 C6_77 C7_77 119.9(12) . . N2_77 C6_77 C5_77 116.5(11) . . C7_77 C6_77 C5_77 123.6(12) . . C8_77 C7_77 C6_77 120.6(13) . . C8_77 C7_77 H7_77 119.7 . . C6_77 C7_77 H7_77 119.7 . . C7_77 C8_77 C9_77 119.2(13) . . C7_77 C8_77 H8_77 120.4 . . C9_77 C8_77 H8_77 120.4 . . C10_77 C9_77 C8_77 118.2(13) . . C10_77 C9_77 H9_77 120.9 . . C8_77 C9_77 H9_77 120.9 . . N2_77 C10_77 C9_77 123.9(13) . . N2_77 C10_77 H10_77 118.1 . . C9_77 C10_77 H10_77 118.1 . . C5_78 N1_78 C1_78 121.0(11) . . C5_78 N1_78 In3 118.0(8) . . C1_78 N1_78 In3 119.6(8) . . C6_78 N2_78 C10_78 118.8(11) . . C6_78 N2_78 In3 118.3(8) . . C10_78 N2_78 In3 122.8(9) . . N1_78 C1_78 C2_78 120.4(13) . . N1_78 C1_78 H1_78 119.8 . . C2_78 C1_78 H1_78 119.8 . . C3_78 C2_78 C1_78 118.9(13) . . C3_78 C2_78 H2_78 120.5 . . C1_78 C2_78 H2_78 120.5 . . C2_78 C3_78 C4_78 118.5(13) . . C2_78 C3_78 H3_78 120.7 . . C4_78 C3_78 H3_78 120.7 . . C5_78 C4_78 C3_78 119.6(13) . . C5_78 C4_78 H4_78 120.2 . . C3_78 C4_78 H4_78 120.2 . . N1_78 C5_78 C4_78 121.3(12) . . N1_78 C5_78 C6_78 112.9(11) . . C4_78 C5_78 C6_78 125.7(13) . . N2_78 C6_78 C7_78 119.1(12) . . N2_78 C6_78 C5_78 120.3(11) . . C7_78 C6_78 C5_78 120.6(12) . . C8_78 C7_78 C6_78 120.4(14) . . C8_78 C7_78 H7_78 119.8 . . C6_78 C7_78 H7_78 119.8 . . C7_78 C8_78 C9_78 119.6(14) . . C7_78 C8_78 H8_78 120.2 . . C9_78 C8_78 H8_78 120.2 . . C10_78 C9_78 C8_78 118.4(14) . . C10_78 C9_78 H9_78 120.8 . . C8_78 C9_78 H9_78 120.8 . . C9_78 C10_78 N2_78 123.6(14) . . C9_78 C10_78 H10_78 118.2 . . N2_78 C10_78 H10_78 118.2 . . C5_79 N1_79 C1_79 117.3(11) . . C5_79 N1_79 In4 114.6(8) . . C1_79 N1_79 In4 124.7(9) . . C10_79 N2_79 C6_79 118.8(11) . . C10_79 N2_79 In4 123.6(9) . . C6_79 N2_79 In4 116.9(8) . . C2_79 C1_79 N1_79 124.5(13) . . C2_79 C1_79 H1_79 117.8 . . N1_79 C1_79 H1_79 117.8 . . C3_79 C2_79 C1_79 118.5(13) . . C3_79 C2_79 H2_79 120.8 . . C1_79 C2_79 H2_79 120.8 . . C2_79 C3_79 C4_79 120.3(13) . . C2_79 C3_79 H3_79 119.8 . . C4_79 C3_79 H3_79 119.8 . . C5_79 C4_79 C3_79 116.5(13) . . C5_79 C4_79 H4_79 121.7 . . C3_79 C4_79 H4_79 121.7 . . N1_79 C5_79 C4_79 122.8(12) . . N1_79 C5_79 C6_79 116.6(11) . . C4_79 C5_79 C6_79 120.6(12) . . N2_79 C6_79 C7_79 122.9(12) . . N2_79 C6_79 C5_79 116.1(11) . . C7_79 C6_79 C5_79 121.0(12) . . C6_79 C7_79 C8_79 117.8(13) . . C6_79 C7_79 H7_79 121.1 . . C8_79 C7_79 H7_79 121.1 . . C7_79 C8_79 C9_79 119.8(14) . . C7_79 C8_79 H8_79 120.1 . . C9_79 C8_79 H8_79 120.1 . . C10_79 C9_79 C8_79 118.1(13) . . C10_79 C9_79 H9_79 120.9 . . C8_79 C9_79 H9_79 120.9 . . N2_79 C10_79 C9_79 122.4(13) . . N2_79 C10_79 H10_79 118.8 . . C9_79 C10_79 H10_79 118.8 . . C5_80 N1_80 C1_80 117.9(11) . . C5_80 N1_80 In3 118.5(8) . . C1_80 N1_80 In3 123.5(8) . . C10_80 N2_80 C6_80 120.1(11) . . C10_80 N2_80 In3 122.5(8) . . C6_80 N2_80 In3 116.4(8) . . C2_80 C1_80 N1_80 123.0(12) . . C2_80 C1_80 H1_80 118.5 . . N1_80 C1_80 H1_80 118.5 . . C1_80 C2_80 C3_80 120.2(13) . . C1_80 C2_80 H2_80 119.9 . . C3_80 C2_80 H2_80 119.9 . . C2_80 C3_80 C4_80 117.1(13) . . C2_80 C3_80 H3_80 121.4 . . C4_80 C3_80 H3_80 121.4 . . C3_80 C4_80 C5_80 121.3(13) . . C3_80 C4_80 H4_80 119.4 . . C5_80 C4_80 H4_80 119.4 . . N1_80 C5_80 C4_80 120.3(12) . . N1_80 C5_80 C6_80 116.6(11) . . C4_80 C5_80 C6_80 123.1(11) . . N2_80 C6_80 C7_80 120.7(12) . . N2_80 C6_80 C5_80 117.0(11) . . C7_80 C6_80 C5_80 122.2(12) . . C8_80 C7_80 C6_80 118.2(13) . . C8_80 C7_80 H7_80 120.9 . . C6_80 C7_80 H7_80 120.9 . . C9_80 C8_80 C7_80 120.3(13) . . C9_80 C8_80 H8_80 119.8 . . C7_80 C8_80 H8_80 119.8 . . C8_80 C9_80 C10_80 117.9(13) . . C8_80 C9_80 H9_80 121.1 . . C10_80 C9_80 H9_80 121.1 . . N2_80 C10_80 C9_80 122.7(12) . . N2_80 C10_80 H10_80 118.6 . . C9_80 C10_80 H10_80 118.6 . . N1_82 In5 N1_81 101.8(3) . . N1_82 In5 N2_81 86.4(4) . . N1_81 In5 N2_81 70.2(3) . . N1_82 In5 N2_82 70.0(4) . . N1_81 In5 N2_82 85.1(3) . . N2_81 In5 N2_82 141.6(4) . . N1_82 In5 In6 150.3(2) . . N1_81 In5 In6 103.9(2) . . N2_81 In5 In6 116.2(3) . . N2_82 In5 In6 97.7(2) . . N1_82 In5 In8 102.6(2) . . N1_81 In5 In8 153.7(2) . . N2_81 In5 In8 101.6(3) . . N2_82 In5 In8 112.6(2) . . In6 In5 In8 56.10(3) . . N1_84 In6 N2_84 72.0(3) . . N1_84 In6 In8 145.4(3) . . N2_84 In6 In8 142.6(3) . . N1_84 In6 In5 101.2(3) . . N2_84 In6 In5 123.9(3) . . In8 In6 In5 63.71(4) . . N1_84 In6 In7 122.6(3) . . N2_84 In6 In7 98.2(3) . . In8 In6 In7 63.70(4) . . In5 In6 In7 127.41(4) . . N2_85 In7 N1_86 99.8(3) . . N2_85 In7 N1_85 68.9(4) . . N1_86 In7 N1_85 86.1(3) . . N2_85 In7 N2_86 86.6(4) . . N1_86 In7 N2_86 68.7(3) . . N1_85 In7 N2_86 141.4(4) . . N2_85 In7 In6 150.5(2) . . N1_86 In7 In6 106.1(2) . . N1_85 In7 In6 98.7(3) . . N2_86 In7 In6 115.7(3) . . N2_85 In7 In8 103.2(2) . . N1_86 In7 In8 153.9(2) . . N1_85 In7 In8 113.6(2) . . N2_86 In7 In8 100.3(3) . . In6 In7 In8 55.98(3) . . N2_83 In8 N1_83 71.2(3) . . N2_83 In8 In6 143.7(3) . . N1_83 In8 In6 145.0(3) . . N2_83 In8 In5 128.1(2) . . N1_83 In8 In5 102.9(3) . . In6 In8 In5 60.19(4) . . N2_83 In8 In7 100.7(3) . . N1_83 In8 In7 126.0(3) . . In6 In8 In7 60.32(4) . . In5 In8 In7 120.51(4) . . C1_81 N1_81 C5_81 118.8(11) . . C1_81 N1_81 In5 123.2(9) . . C5_81 N1_81 In5 117.5(8) . . C10_81 N2_81 C6_81 119.0(11) . . C10_81 N2_81 In5 124.2(9) . . C6_81 N2_81 In5 115.9(8) . . N1_81 C1_81 C2_81 123.5(13) . . N1_81 C1_81 H1_81 118.3 . . C2_81 C1_81 H1_81 118.3 . . C3_81 C2_81 C1_81 117.8(13) . . C3_81 C2_81 H2_81 121.1 . . C1_81 C2_81 H2_81 121.1 . . C4_81 C3_81 C2_81 118.5(14) . . C4_81 C3_81 H3_81 120.7 . . C2_81 C3_81 H3_81 120.7 . . C3_81 C4_81 C5_81 120.2(13) . . C3_81 C4_81 H4_81 119.9 . . C5_81 C4_81 H4_81 119.9 . . N1_81 C5_81 C4_81 121.2(12) . . N1_81 C5_81 C6_81 118.9(11) . . C4_81 C5_81 C6_81 119.8(11) . . N2_81 C6_81 C7_81 120.0(12) . . N2_81 C6_81 C5_81 114.7(10) . . C7_81 C6_81 C5_81 125.2(12) . . C8_81 C7_81 C6_81 120.0(13) . . C8_81 C7_81 H7_81 120.0 . . C6_81 C7_81 H7_81 120.0 . . C7_81 C8_81 C9_81 121.1(13) . . C7_81 C8_81 H8_81 119.5 . . C9_81 C8_81 H8_81 119.5 . . C8_81 C9_81 C10_81 118.9(13) . . C8_81 C9_81 H9_81 120.6 . . C10_81 C9_81 H9_81 120.6 . . N2_81 C10_81 C9_81 120.8(13) . . N2_81 C10_81 H10_81 119.6 . . C9_81 C10_81 H10_81 119.6 . . C5_82 N1_82 C1_82 117.4(11) . . C5_82 N1_82 In5 120.2(8) . . C1_82 N1_82 In5 122.0(9) . . C10_82 N2_82 C6_82 118.4(11) . . C10_82 N2_82 In5 124.6(9) . . C6_82 N2_82 In5 116.9(8) . . N1_82 C1_82 C2_82 123.9(13) . . N1_82 C1_82 H1_82 118.0 . . C2_82 C1_82 H1_82 118.0 . . C1_82 C2_82 C3_82 119.2(14) . . C1_82 C2_82 H2_82 120.4 . . C3_82 C2_82 H2_82 120.4 . . C2_82 C3_82 C4_82 117.9(14) . . C2_82 C3_82 H3_82 121.1 . . C4_82 C3_82 H3_82 121.1 . . C5_82 C4_82 C3_82 119.8(14) . . C5_82 C4_82 H4_82 120.1 . . C3_82 C4_82 H4_82 120.1 . . N1_82 C5_82 C4_82 121.8(12) . . N1_82 C5_82 C6_82 116.9(11) . . C4_82 C5_82 C6_82 121.2(12) . . N2_82 C6_82 C7_82 120.2(12) . . N2_82 C6_82 C5_82 115.9(11) . . C7_82 C6_82 C5_82 123.9(12) . . C8_82 C7_82 C6_82 119.5(13) . . C8_82 C7_82 H7_82 120.2 . . C6_82 C7_82 H7_82 120.2 . . C9_82 C8_82 C7_82 120.6(13) . . C9_82 C8_82 H8_82 119.7 . . C7_82 C8_82 H8_82 119.7 . . C8_82 C9_82 C10_82 117.4(14) . . C8_82 C9_82 H9_82 121.3 . . C10_82 C9_82 H9_82 121.3 . . N2_82 C10_82 C9_82 123.7(13) . . N2_82 C10_82 H10_82 118.1 . . C9_82 C10_82 H10_82 118.1 . . C1_83 N1_83 C5_83 120.5(12) . . C1_83 N1_83 In8 122.3(9) . . C5_83 N1_83 In8 115.1(8) . . C6_83 N2_83 C10_83 117.7(11) . . C6_83 N2_83 In8 115.4(8) . . C10_83 N2_83 In8 123.6(8) . . N1_83 C1_83 C2_83 121.1(13) . . N1_83 C1_83 H1_83 119.5 . . C2_83 C1_83 H1_83 119.5 . . C3_83 C2_83 C1_83 118.7(13) . . C3_83 C2_83 H2_83 120.6 . . C1_83 C2_83 H2_83 120.6 . . C4_83 C3_83 C2_83 118.8(13) . . C4_83 C3_83 H3_83 120.6 . . C2_83 C3_83 H3_83 120.6 . . C3_83 C4_83 C5_83 120.9(13) . . C3_83 C4_83 H4_83 119.5 . . C5_83 C4_83 H4_83 119.5 . . N1_83 C5_83 C4_83 119.9(12) . . N1_83 C5_83 C6_83 117.1(12) . . C4_83 C5_83 C6_83 122.9(13) . . N2_83 C6_83 C7_83 119.7(12) . . N2_83 C6_83 C5_83 116.4(12) . . C7_83 C6_83 C5_83 123.9(13) . . C8_83 C7_83 C6_83 120.8(13) . . C8_83 C7_83 H7_83 119.6 . . C6_83 C7_83 H7_83 119.6 . . C7_83 C8_83 C9_83 120.7(13) . . C7_83 C8_83 H8_83 119.6 . . C9_83 C8_83 H8_83 119.6 . . C10_83 C9_83 C8_83 116.8(13) . . C10_83 C9_83 H9_83 121.6 . . C8_83 C9_83 H9_83 121.6 . . C9_83 C10_83 N2_83 124.3(12) . . C9_83 C10_83 H10_83 117.9 . . N2_83 C10_83 H10_83 117.9 . . C5_84 N1_84 C1_84 117.8(11) . . C5_84 N1_84 In6 116.6(8) . . C1_84 N1_84 In6 123.4(8) . . C10_84 N2_84 C6_84 116.6(11) . . C10_84 N2_84 In6 124.7(8) . . C6_84 N2_84 In6 114.8(8) . . N1_84 C1_84 C2_84 125.3(12) . . N1_84 C1_84 H1_84 117.3 . . C2_84 C1_84 H1_84 117.3 . . C1_84 C2_84 C3_84 115.8(12) . . C1_84 C2_84 H2_84 122.1 . . C3_84 C2_84 H2_84 122.1 . . C4_84 C3_84 C2_84 121.1(13) . . C4_84 C3_84 H3_84 119.5 . . C2_84 C3_84 H3_84 119.5 . . C3_84 C4_84 C5_84 119.4(12) . . C3_84 C4_84 H4_84 120.3 . . C5_84 C4_84 H4_84 120.3 . . N1_84 C5_84 C4_84 120.5(11) . . N1_84 C5_84 C6_84 117.8(12) . . C4_84 C5_84 C6_84 121.7(12) . . C7_84 C6_84 N2_84 122.5(11) . . C7_84 C6_84 C5_84 123.0(13) . . N2_84 C6_84 C5_84 114.4(12) . . C6_84 C7_84 C8_84 119.6(12) . . C6_84 C7_84 H7_84 120.2 . . C8_84 C7_84 H7_84 120.2 . . C9_84 C8_84 C7_84 116.9(12) . . C9_84 C8_84 H8_84 121.6 . . C7_84 C8_84 H8_84 121.6 . . C10_84 C9_84 C8_84 120.0(13) . . C10_84 C9_84 H9_84 120.0 . . C8_84 C9_84 H9_84 120.0 . . N2_84 C10_84 C9_84 124.3(13) . . N2_84 C10_84 H10_84 117.9 . . C9_84 C10_84 H10_84 117.9 . . C5_85 N1_85 C1_85 119.2(11) . . C5_85 N1_85 In7 119.3(8) . . C1_85 N1_85 In7 121.5(8) . . C6_85 N2_85 C10_85 118.8(11) . . C6_85 N2_85 In7 119.6(8) . . C10_85 N2_85 In7 121.4(9) . . N1_85 C1_85 C2_85 120.2(13) . . N1_85 C1_85 H1_85 119.9 . . C2_85 C1_85 H1_85 119.9 . . C3_85 C2_85 C1_85 119.1(14) . . C3_85 C2_85 H2_85 120.4 . . C1_85 C2_85 H2_85 120.4 . . C2_85 C3_85 C4_85 120.0(13) . . C2_85 C3_85 H3_85 120.0 . . C4_85 C3_85 H3_85 120.0 . . C5_85 C4_85 C3_85 118.8(13) . . C5_85 C4_85 H4_85 120.6 . . C3_85 C4_85 H4_85 120.6 . . N1_85 C5_85 C4_85 122.7(12) . . N1_85 C5_85 C6_85 114.9(11) . . C4_85 C5_85 C6_85 122.4(12) . . N2_85 C6_85 C7_85 119.0(12) . . N2_85 C6_85 C5_85 117.2(11) . . C7_85 C6_85 C5_85 123.7(12) . . C8_85 C7_85 C6_85 121.5(14) . . C8_85 C7_85 H7_85 119.3 . . C6_85 C7_85 H7_85 119.3 . . C7_85 C8_85 C9_85 120.3(14) . . C7_85 C8_85 H8_85 119.8 . . C9_85 C8_85 H8_85 119.8 . . C8_85 C9_85 C10_85 117.9(14) . . C8_85 C9_85 H9_85 121.0 . . C10_85 C9_85 H9_85 121.0 . . N2_85 C10_85 C9_85 122.5(14) . . N2_85 C10_85 H10_85 118.8 . . C9_85 C10_85 H10_85 118.8 . . C1_86 N1_86 C5_86 118.1(11) . . C1_86 N1_86 In7 122.6(8) . . C5_86 N1_86 In7 119.1(8) . . C6_86 N2_86 C10_86 120.4(12) . . C6_86 N2_86 In7 117.9(8) . . C10_86 N2_86 In7 121.0(9) . . N1_86 C1_86 C2_86 122.4(13) . . N1_86 C1_86 H1_86 118.8 . . C2_86 C1_86 H1_86 118.8 . . C3_86 C2_86 C1_86 119.0(14) . . C3_86 C2_86 H2_86 120.5 . . C1_86 C2_86 H2_86 120.5 . . C2_86 C3_86 C4_86 120.0(14) . . C2_86 C3_86 H3_86 120.0 . . C4_86 C3_86 H3_86 120.0 . . C3_86 C4_86 C5_86 119.6(12) . . C3_86 C4_86 H4_86 120.2 . . C5_86 C4_86 H4_86 120.2 . . N1_86 C5_86 C4_86 120.9(12) . . N1_86 C5_86 C6_86 115.6(11) . . C4_86 C5_86 C6_86 123.5(11) . . N2_86 C6_86 C7_86 123.9(12) . . N2_86 C6_86 C5_86 116.0(11) . . C7_86 C6_86 C5_86 120.0(12) . . C8_86 C7_86 C6_86 114.3(14) . . C8_86 C7_86 H7_86 122.9 . . C6_86 C7_86 H7_86 122.9 . . C9_86 C8_86 C7_86 121.3(15) . . C9_86 C8_86 H8_86 119.3 . . C7_86 C8_86 H8_86 119.3 . . C8_86 C9_86 C10_86 120.7(14) . . C8_86 C9_86 H9_86 119.7 . . C10_86 C9_86 H9_86 119.7 . . N2_86 C10_86 C9_86 119.2(14) . . N2_86 C10_86 H10_86 120.4 . . C9_86 C10_86 H10_86 120.4 . . N1_88 In9 N2_87 99.0(3) . . N1_88 In9 N1_87 87.7(3) . . N2_87 In9 N1_87 69.5(3) . . N1_88 In9 N2_88 69.8(3) . . N2_87 In9 N2_88 88.9(4) . . N1_87 In9 N2_88 146.2(3) . . N1_88 In9 In10 152.5(2) . . N2_87 In9 In10 105.5(2) . . N1_87 In9 In10 112.4(2) . . N2_88 In9 In10 98.0(3) . . N1_88 In9 In12 107.4(2) . . N2_87 In9 In12 147.0(2) . . N1_87 In9 In12 91.8(2) . . N2_88 In9 In12 118.4(3) . . In10 In9 In12 55.59(3) . . N2_90 In10 N1_90 72.4(3) . . N2_90 In10 In12 141.8(3) . . N1_90 In10 In12 145.2(2) . . N2_90 In10 In9 118.0(3) . . N1_90 In10 In9 98.9(2) . . In12 In10 In9 63.16(4) . . N2_90 In10 In11 104.1(3) . . N1_90 In10 In11 126.9(2) . . In12 In10 In11 62.50(4) . . In9 In10 In11 125.65(4) . . N2_92 In11 N2_91 98.8(3) . . N2_92 In11 N1_91 89.0(3) . . N2_91 In11 N1_91 69.3(4) . . N2_92 In11 N1_92 69.3(4) . . N2_91 In11 N1_92 87.2(4) . . N1_91 In11 N1_92 145.4(4) . . N2_92 In11 In10 104.0(2) . . N2_91 In11 In10 154.6(2) . . N1_91 In11 In10 99.9(2) . . N1_92 In11 In10 111.1(3) . . N2_92 In11 In12 148.0(2) . . N2_91 In11 In12 107.5(2) . . N1_91 In11 In12 116.9(2) . . N1_92 In11 In12 93.7(3) . . In10 In11 In12 55.77(3) . . N2_89 In12 N1_89 71.2(4) . . N2_89 In12 In10 146.7(3) . . N1_89 In12 In10 142.1(3) . . N2_89 In12 In11 126.0(3) . . N1_89 In12 In11 100.5(3) . . In10 In12 In11 61.74(4) . . N2_89 In12 In9 101.9(3) . . N1_89 In12 In9 125.2(2) . . In10 In12 In9 61.25(4) . . In11 In12 In9 122.99(4) . . C5_87 N1_87 C1_87 118.5(11) . . C5_87 N1_87 In9 117.6(8) . . C1_87 N1_87 In9 122.0(8) . . C6_87 N2_87 C10_87 119.5(11) . . C6_87 N2_87 In9 118.8(8) . . C10_87 N2_87 In9 121.6(9) . . N1_87 C1_87 C2_87 122.4(13) . . N1_87 C1_87 H1_87 118.8 . . C2_87 C1_87 H1_87 118.8 . . C3_87 C2_87 C1_87 117.7(14) . . C3_87 C2_87 H2_87 121.2 . . C1_87 C2_87 H2_87 121.2 . . C2_87 C3_87 C4_87 122.5(14) . . C2_87 C3_87 H3_87 118.8 . . C4_87 C3_87 H3_87 118.8 . . C3_87 C4_87 C5_87 118.0(13) . . C3_87 C4_87 H4_87 121.0 . . C5_87 C4_87 H4_87 121.0 . . N1_87 C5_87 C4_87 120.8(12) . . N1_87 C5_87 C6_87 116.0(11) . . C4_87 C5_87 C6_87 123.1(12) . . N2_87 C6_87 C7_87 121.0(12) . . N2_87 C6_87 C5_87 117.3(11) . . C7_87 C6_87 C5_87 121.6(12) . . C8_87 C7_87 C6_87 121.1(14) . . C8_87 C7_87 H7_87 119.4 . . C6_87 C7_87 H7_87 119.4 . . C7_87 C8_87 C9_87 118.3(14) . . C7_87 C8_87 H8_87 120.8 . . C9_87 C8_87 H8_87 120.8 . . C8_87 C9_87 C10_87 119.5(13) . . C8_87 C9_87 H9_87 120.3 . . C10_87 C9_87 H9_87 120.3 . . N2_87 C10_87 C9_87 120.5(13) . . N2_87 C10_87 H10_87 119.7 . . C9_87 C10_87 H10_87 119.7 . . C5_88 N1_88 C1_88 119.4(11) . . C5_88 N1_88 In9 118.8(8) . . C1_88 N1_88 In9 121.3(8) . . C6_88 N2_88 C10_88 119.7(12) . . C6_88 N2_88 In9 117.4(8) . . C10_88 N2_88 In9 122.6(9) . . C2_88 C1_88 N1_88 122.2(12) . . C2_88 C1_88 H1_88 118.9 . . N1_88 C1_88 H1_88 118.9 . . C3_88 C2_88 C1_88 120.2(13) . . C3_88 C2_88 H2_88 119.9 . . C1_88 C2_88 H2_88 119.9 . . C2_88 C3_88 C4_88 119.5(13) . . C2_88 C3_88 H3_88 120.2 . . C4_88 C3_88 H3_88 120.2 . . C5_88 C4_88 C3_88 118.4(13) . . C5_88 C4_88 H4_88 120.8 . . C3_88 C4_88 H4_88 120.8 . . N1_88 C5_88 C4_88 120.4(12) . . N1_88 C5_88 C6_88 118.3(11) . . C4_88 C5_88 C6_88 121.3(12) . . N2_88 C6_88 C7_88 120.1(12) . . N2_88 C6_88 C5_88 115.3(11) . . C7_88 C6_88 C5_88 124.6(12) . . C8_88 C7_88 C6_88 120.7(14) . . C8_88 C7_88 H7_88 119.7 . . C6_88 C7_88 H7_88 119.7 . . C9_88 C8_88 C7_88 119.2(14) . . C9_88 C8_88 H8_88 120.4 . . C7_88 C8_88 H8_88 120.4 . . C8_88 C9_88 C10_88 117.8(14) . . C8_88 C9_88 H9_88 121.1 . . C10_88 C9_88 H9_88 121.1 . . N2_88 C10_88 C9_88 122.4(14) . . N2_88 C10_88 H10_88 118.8 . . C9_88 C10_88 H10_88 118.8 . . C5_89 N1_89 C1_89 119.6(11) . . C5_89 N1_89 In12 116.2(8) . . C1_89 N1_89 In12 122.8(9) . . C10_89 N2_89 C6_89 119.1(11) . . C10_89 N2_89 In12 123.0(8) . . C6_89 N2_89 In12 114.8(8) . . N1_89 C1_89 C2_89 123.5(13) . . N1_89 C1_89 H1_89 118.3 . . C2_89 C1_89 H1_89 118.3 . . C3_89 C2_89 C1_89 116.7(14) . . C3_89 C2_89 H2_89 121.6 . . C1_89 C2_89 H2_89 121.6 . . C4_89 C3_89 C2_89 120.0(13) . . C4_89 C3_89 H3_89 120.0 . . C2_89 C3_89 H3_89 120.0 . . C3_89 C4_89 C5_89 120.9(13) . . C3_89 C4_89 H4_89 119.5 . . C5_89 C4_89 H4_89 119.5 . . N1_89 C5_89 C4_89 119.2(12) . . N1_89 C5_89 C6_89 116.6(12) . . C4_89 C5_89 C6_89 124.3(13) . . C7_89 C6_89 N2_89 118.9(12) . . C7_89 C6_89 C5_89 123.8(12) . . N2_89 C6_89 C5_89 117.3(12) . . C8_89 C7_89 C6_89 121.6(13) . . C8_89 C7_89 H7_89 119.2 . . C6_89 C7_89 H7_89 119.2 . . C7_89 C8_89 C9_89 120.3(13) . . C7_89 C8_89 H8_89 119.9 . . C9_89 C8_89 H8_89 119.9 . . C10_89 C9_89 C8_89 115.9(13) . . C10_89 C9_89 H9_89 122.0 . . C8_89 C9_89 H9_89 122.0 . . N2_89 C10_89 C9_89 124.1(13) . . N2_89 C10_89 H10_89 117.9 . . C9_89 C10_89 H10_89 117.9 . . C1_90 N1_90 C5_90 119.8(11) . . C1_90 N1_90 In10 122.3(8) . . C5_90 N1_90 In10 114.0(8) . . C10_90 N2_90 C6_90 118.5(11) . . C10_90 N2_90 In10 124.3(9) . . C6_90 N2_90 In10 115.1(8) . . N1_90 C1_90 C2_90 120.3(13) . . N1_90 C1_90 H1_90 119.8 . . C2_90 C1_90 H1_90 119.8 . . C3_90 C2_90 C1_90 118.3(13) . . C3_90 C2_90 H2_90 120.8 . . C1_90 C2_90 H2_90 120.8 . . C4_90 C3_90 C2_90 119.5(15) . . C4_90 C3_90 H3_90 120.3 . . C2_90 C3_90 H3_90 120.3 . . C3_90 C4_90 C5_90 122.6(14) . . C3_90 C4_90 H4_90 118.7 . . C5_90 C4_90 H4_90 118.7 . . N1_90 C5_90 C4_90 119.3(12) . . N1_90 C5_90 C6_90 115.9(11) . . C4_90 C5_90 C6_90 124.7(12) . . N2_90 C6_90 C7_90 118.9(11) . . N2_90 C6_90 C5_90 117.2(11) . . C7_90 C6_90 C5_90 123.9(12) . . C8_90 C7_90 C6_90 121.2(13) . . C8_90 C7_90 H7_90 119.4 . . C6_90 C7_90 H7_90 119.4 . . C7_90 C8_90 C9_90 119.3(13) . . C7_90 C8_90 H8_90 120.3 . . C9_90 C8_90 H8_90 120.3 . . C10_90 C9_90 C8_90 117.5(14) . . C10_90 C9_90 H9_90 121.3 . . C8_90 C9_90 H9_90 121.3 . . N2_90 C10_90 C9_90 124.5(14) . . N2_90 C10_90 H10_90 117.7 . . C9_90 C10_90 H10_90 117.7 . . C1_91 N1_91 C5_91 116.5(11) . . C1_91 N1_91 In11 123.3(9) . . C5_91 N1_91 In11 119.0(8) . . C10_91 N2_91 C6_91 120.0(11) . . C10_91 N2_91 In11 120.6(9) . . C6_91 N2_91 In11 119.3(8) . . C2_91 C1_91 N1_91 123.5(14) . . C2_91 C1_91 H1_91 118.3 . . N1_91 C1_91 H1_91 118.3 . . C1_91 C2_91 C3_91 118.9(14) . . C1_91 C2_91 H2_91 120.6 . . C3_91 C2_91 H2_91 120.6 . . C4_91 C3_91 C2_91 120.7(14) . . C4_91 C3_91 H3_91 119.7 . . C2_91 C3_91 H3_91 119.7 . . C3_91 C4_91 C5_91 119.0(14) . . C3_91 C4_91 H4_91 120.5 . . C5_91 C4_91 H4_91 120.5 . . C4_91 C5_91 N1_91 121.5(12) . . C4_91 C5_91 C6_91 124.0(12) . . N1_91 C5_91 C6_91 114.4(11) . . N2_91 C6_91 C7_91 120.0(12) . . N2_91 C6_91 C5_91 117.2(11) . . C7_91 C6_91 C5_91 122.8(13) . . C6_91 C7_91 C8_91 120.7(14) . . C6_91 C7_91 H7_91 119.6 . . C8_91 C7_91 H7_91 119.6 . . C9_91 C8_91 C7_91 116.1(13) . . C9_91 C8_91 H8_91 122.0 . . C7_91 C8_91 H8_91 122.0 . . C8_91 C9_91 C10_91 124.1(14) . . C8_91 C9_91 H9_91 117.9 . . C10_91 C9_91 H9_91 117.9 . . C9_91 C10_91 N2_91 119.0(13) . . C9_91 C10_91 H10_91 120.5 . . N2_91 C10_91 H10_91 120.5 . . C5_92 N1_92 C1_92 118.2(11) . . C5_92 N1_92 In11 119.0(8) . . C1_92 N1_92 In11 121.7(8) . . C10_92 N2_92 C6_92 118.7(11) . . C10_92 N2_92 In11 122.4(9) . . C6_92 N2_92 In11 118.1(8) . . C2_92 C1_92 N1_92 122.5(12) . . C2_92 C1_92 H1_92 118.7 . . N1_92 C1_92 H1_92 118.7 . . C1_92 C2_92 C3_92 118.6(13) . . C1_92 C2_92 H2_92 120.7 . . C3_92 C2_92 H2_92 120.7 . . C4_92 C3_92 C2_92 119.2(13) . . C4_92 C3_92 H3_92 120.4 . . C2_92 C3_92 H3_92 120.4 . . C3_92 C4_92 C5_92 120.0(13) . . C3_92 C4_92 H4_92 120.0 . . C5_92 C4_92 H4_92 120.0 . . N1_92 C5_92 C4_92 121.3(12) . . N1_92 C5_92 C6_92 114.9(11) . . C4_92 C5_92 C6_92 123.8(12) . . N2_92 C6_92 C7_92 119.2(12) . . N2_92 C6_92 C5_92 117.9(11) . . C7_92 C6_92 C5_92 122.9(12) . . C8_92 C7_92 C6_92 121.2(12) . . C8_92 C7_92 H7_92 119.4 . . C6_92 C7_92 H7_92 119.4 . . C9_92 C8_92 C7_92 118.2(13) . . C9_92 C8_92 H8_92 120.9 . . C7_92 C8_92 H8_92 120.9 . . C8_92 C9_92 C10_92 118.4(13) . . C8_92 C9_92 H9_92 120.8 . . C10_92 C9_92 H9_92 120.8 . . N2_92 C10_92 C9_92 124.3(13) . . N2_92 C10_92 H10_92 117.9 . . C9_92 C10_92 H10_92 117.9 . . N1_94 In13 N2_93 96.6(3) . . N1_94 In13 N2_94 68.7(4) . . N2_93 In13 N2_94 88.8(3) . . N1_94 In13 N1_93 86.0(4) . . N2_93 In13 N1_93 69.8(3) . . N2_94 In13 N1_93 144.9(3) . . N1_94 In13 In14 109.0(2) . . N2_93 In13 In14 149.6(2) . . N2_94 In13 In14 115.3(2) . . N1_93 In13 In14 95.3(2) . . N1_94 In13 In16 157.7(2) . . N2_93 In13 In16 103.2(2) . . N2_94 In13 In16 101.2(2) . . N1_93 In13 In16 110.3(2) . . In14 In13 In16 56.02(3) . . N2_95 In14 N1_95 72.1(4) . . N2_95 In14 In16 149.1(3) . . N1_95 In14 In16 138.8(2) . . N2_95 In14 In15 124.8(3) . . N1_95 In14 In15 98.5(2) . . In16 In14 In15 62.76(4) . . N2_95 In14 In13 102.5(3) . . N1_95 In14 In13 122.4(2) . . In16 In14 In13 62.88(4) . . In15 In14 In13 125.63(4) . . N2_97 In15 N1_98 97.7(4) . . N2_97 In15 N1_97 69.7(4) . . N1_98 In15 N1_97 84.1(4) . . N2_97 In15 N2_98 85.6(4) . . N1_98 In15 N2_98 70.0(4) . . N1_97 In15 N2_98 141.4(4) . . N2_97 In15 In14 158.3(3) . . N1_98 In15 In14 101.7(3) . . N1_97 In15 In14 102.4(3) . . N2_98 In15 In14 110.3(2) . . N2_97 In15 In16 108.0(3) . . N1_98 In15 In16 151.4(2) . . N1_97 In15 In16 116.2(3) . . N2_98 In15 In16 99.1(2) . . In14 In15 In16 56.21(3) . . N2_96 In16 N1_96 72.5(3) . . N2_96 In16 In14 147.2(3) . . N1_96 In16 In14 140.2(2) . . N2_96 In16 In15 107.4(3) . . N1_96 In16 In15 124.0(3) . . In14 In16 In15 61.03(4) . . N2_96 In16 In13 121.3(3) . . N1_96 In16 In13 100.3(3) . . In14 In16 In13 61.10(4) . . In15 In16 In13 122.13(4) . . C5_93 N1_93 C1_93 120.4(11) . . C5_93 N1_93 In13 116.3(8) . . C1_93 N1_93 In13 121.2(8) . . C6_93 N2_93 C10_93 119.6(11) . . C6_93 N2_93 In13 118.7(8) . . C10_93 N2_93 In13 121.5(8) . . N1_93 C1_93 C2_93 121.9(13) . . N1_93 C1_93 H1_93 119.0 . . C2_93 C1_93 H1_93 119.0 . . C1_93 C2_93 C3_93 120.8(14) . . C1_93 C2_93 H2_93 119.6 . . C3_93 C2_93 H2_93 119.6 . . C2_93 C3_93 C4_93 118.0(14) . . C2_93 C3_93 H3_93 121.0 . . C4_93 C3_93 H3_93 121.0 . . C3_93 C4_93 C5_93 119.1(13) . . C3_93 C4_93 H4_93 120.5 . . C5_93 C4_93 H4_93 120.5 . . N1_93 C5_93 C4_93 119.5(12) . . N1_93 C5_93 C6_93 117.7(11) . . C4_93 C5_93 C6_93 122.7(11) . . N2_93 C6_93 C7_93 121.3(12) . . N2_93 C6_93 C5_93 117.0(11) . . C7_93 C6_93 C5_93 121.7(11) . . C6_93 C7_93 C8_93 118.1(12) . . C6_93 C7_93 H7_93 120.9 . . C8_93 C7_93 H7_93 120.9 . . C9_93 C8_93 C7_93 119.1(12) . . C9_93 C8_93 H8_93 120.5 . . C7_93 C8_93 H8_93 120.5 . . C8_93 C9_93 C10_93 119.2(12) . . C8_93 C9_93 H9_93 120.4 . . C10_93 C9_93 H9_93 120.4 . . N2_93 C10_93 C9_93 122.6(12) . . N2_93 C10_93 H10_93 118.7 . . C9_93 C10_93 H10_93 118.7 . . C5_94 N1_94 C1_94 118.2(11) . . C5_94 N1_94 In13 120.2(8) . . C1_94 N1_94 In13 121.4(9) . . C6_94 N2_94 C10_94 117.0(11) . . C6_94 N2_94 In13 120.5(8) . . C10_94 N2_94 In13 121.6(9) . . N1_94 C1_94 C2_94 123.8(13) . . N1_94 C1_94 H1_94 118.1 . . C2_94 C1_94 H1_94 118.1 . . C3_94 C2_94 C1_94 115.9(14) . . C3_94 C2_94 H2_94 122.1 . . C1_94 C2_94 H2_94 122.1 . . C4_94 C3_94 C2_94 120.6(14) . . C4_94 C3_94 H3_94 119.7 . . C2_94 C3_94 H3_94 119.7 . . C5_94 C4_94 C3_94 119.0(14) . . C5_94 C4_94 H4_94 120.5 . . C3_94 C4_94 H4_94 120.5 . . N1_94 C5_94 C4_94 122.3(12) . . N1_94 C5_94 C6_94 116.6(11) . . C4_94 C5_94 C6_94 120.9(12) . . N2_94 C6_94 C7_94 123.3(12) . . N2_94 C6_94 C5_94 113.8(11) . . C7_94 C6_94 C5_94 122.9(12) . . C6_94 C7_94 C8_94 120.7(15) . . C6_94 C7_94 H7_94 119.6 . . C8_94 C7_94 H7_94 119.6 . . C9_94 C8_94 C7_94 117.2(15) . . C9_94 C8_94 H8_94 121.4 . . C7_94 C8_94 H8_94 121.4 . . C8_94 C9_94 C10_94 118.7(14) . . C8_94 C9_94 H9_94 120.6 . . C10_94 C9_94 H9_94 120.6 . . N2_94 C10_94 C9_94 122.9(14) . . N2_94 C10_94 H10_94 118.6 . . C9_94 C10_94 H10_94 118.6 . . C1_95 N1_95 C5_95 118.8(11) . . C1_95 N1_95 In14 125.4(8) . . C5_95 N1_95 In14 113.1(8) . . C10_95 N2_95 C6_95 119.2(11) . . C10_95 N2_95 In14 121.6(9) . . C6_95 N2_95 In14 115.7(8) . . N1_95 C1_95 C2_95 122.7(12) . . N1_95 C1_95 H1_95 118.6 . . C2_95 C1_95 H1_95 118.6 . . C3_95 C2_95 C1_95 121.0(14) . . C3_95 C2_95 H2_95 119.5 . . C1_95 C2_95 H2_95 119.5 . . C2_95 C3_95 C4_95 117.0(13) . . C2_95 C3_95 H3_95 121.5 . . C4_95 C3_95 H3_95 121.5 . . C5_95 C4_95 C3_95 118.5(12) . . C5_95 C4_95 H4_95 120.7 . . C3_95 C4_95 H4_95 120.7 . . N1_95 C5_95 C4_95 121.9(12) . . N1_95 C5_95 C6_95 116.7(11) . . C4_95 C5_95 C6_95 121.4(12) . . N2_95 C6_95 C7_95 118.3(12) . . N2_95 C6_95 C5_95 117.7(12) . . C7_95 C6_95 C5_95 124.0(12) . . C8_95 C7_95 C6_95 120.7(13) . . C8_95 C7_95 H7_95 119.6 . . C6_95 C7_95 H7_95 119.6 . . C7_95 C8_95 C9_95 120.8(14) . . C7_95 C8_95 H8_95 119.6 . . C9_95 C8_95 H8_95 119.6 . . C10_95 C9_95 C8_95 116.2(14) . . C10_95 C9_95 H9_95 121.9 . . C8_95 C9_95 H9_95 121.9 . . N2_95 C10_95 C9_95 124.7(13) . . N2_95 C10_95 H10_95 117.7 . . C9_95 C10_95 H10_95 117.7 . . C1_96 N1_96 C5_96 118.9(11) . . C1_96 N1_96 In16 123.1(8) . . C5_96 N1_96 In16 115.1(8) . . C10_96 N2_96 C6_96 116.4(11) . . C10_96 N2_96 In16 126.1(9) . . C6_96 N2_96 In16 116.3(8) . . N1_96 C1_96 C2_96 120.6(13) . . N1_96 C1_96 H1_96 119.7 . . C2_96 C1_96 H1_96 119.7 . . C3_96 C2_96 C1_96 120.4(13) . . C3_96 C2_96 H2_96 119.8 . . C1_96 C2_96 H2_96 119.8 . . C2_96 C3_96 C4_96 118.4(13) . . C2_96 C3_96 H3_96 120.8 . . C4_96 C3_96 H3_96 120.8 . . C3_96 C4_96 C5_96 119.5(13) . . C3_96 C4_96 H4_96 120.3 . . C5_96 C4_96 H4_96 120.3 . . N1_96 C5_96 C4_96 122.3(12) . . N1_96 C5_96 C6_96 116.2(11) . . C4_96 C5_96 C6_96 121.5(11) . . N2_96 C6_96 C7_96 121.7(11) . . N2_96 C6_96 C5_96 116.8(11) . . C7_96 C6_96 C5_96 121.5(11) . . C8_96 C7_96 C6_96 120.3(13) . . C8_96 C7_96 H7_96 119.8 . . C6_96 C7_96 H7_96 119.8 . . C7_96 C8_96 C9_96 118.2(14) . . C7_96 C8_96 H8_96 120.9 . . C9_96 C8_96 H8_96 120.9 . . C8_96 C9_96 C10_96 118.2(14) . . C8_96 C9_96 H9_96 120.9 . . C10_96 C9_96 H9_96 120.9 . . N2_96 C10_96 C9_96 125.1(14) . . N2_96 C10_96 H10_96 117.4 . . C9_96 C10_96 H10_96 117.4 . . C5_97 N1_97 C1_97 116.8(11) . . C5_97 N1_97 In15 118.2(8) . . C1_97 N1_97 In15 123.4(9) . . C10_97 N2_97 C6_97 120.2(11) . . C10_97 N2_97 In15 120.9(9) . . C6_97 N2_97 In15 118.5(8) . . C2_97 C1_97 N1_97 119.6(14) . . C2_97 C1_97 H1_97 120.2 . . N1_97 C1_97 H1_97 120.2 . . C3_97 C2_97 C1_97 121.7(15) . . C3_97 C2_97 H2_97 119.2 . . C1_97 C2_97 H2_97 119.2 . . C2_97 C3_97 C4_97 119.3(14) . . C2_97 C3_97 H3_97 120.3 . . C4_97 C3_97 H3_97 120.3 . . C3_97 C4_97 C5_97 117.6(14) . . C3_97 C4_97 H4_97 121.2 . . C5_97 C4_97 H4_97 121.2 . . N1_97 C5_97 C4_97 124.6(12) . . N1_97 C5_97 C6_97 112.5(10) . . C4_97 C5_97 C6_97 122.8(11) . . N2_97 C6_97 C7_97 119.4(12) . . N2_97 C6_97 C5_97 117.6(11) . . C7_97 C6_97 C5_97 122.9(11) . . C8_97 C7_97 C6_97 121.0(14) . . C8_97 C7_97 H7_97 119.5 . . C6_97 C7_97 H7_97 119.5 . . C7_97 C8_97 C9_97 117.4(15) . . C7_97 C8_97 H8_97 121.3 . . C9_97 C8_97 H8_97 121.3 . . C8_97 C9_97 C10_97 120.7(14) . . C8_97 C9_97 H9_97 119.7 . . C10_97 C9_97 H9_97 119.7 . . N2_97 C10_97 C9_97 120.8(13) . . N2_97 C10_97 H10_97 119.6 . . C9_97 C10_97 H10_97 119.6 . . C5_98 N1_98 C1_98 115.7(12) . . C5_98 N1_98 In15 119.5(8) . . C1_98 N1_98 In15 124.7(10) . . C10_98 N2_98 C6_98 122.4(11) . . C10_98 N2_98 In15 121.2(9) . . C6_98 N2_98 In15 116.4(8) . . N1_98 C1_98 C2_98 125.4(15) . . N1_98 C1_98 H1_98 117.3 . . C2_98 C1_98 H1_98 117.3 . . C3_98 C2_98 C1_98 117.2(16) . . C3_98 C2_98 H2_98 121.4 . . C1_98 C2_98 H2_98 121.4 . . C2_98 C3_98 C4_98 120.5(16) . . C2_98 C3_98 H3_98 119.7 . . C4_98 C3_98 H3_98 119.7 . . C3_98 C4_98 C5_98 117.8(15) . . C3_98 C4_98 H4_98 121.1 . . C5_98 C4_98 H4_98 121.1 . . N1_98 C5_98 C4_98 123.1(13) . . N1_98 C5_98 C6_98 118.0(11) . . C4_98 C5_98 C6_98 118.9(12) . . N2_98 C6_98 C7_98 118.1(12) . . N2_98 C6_98 C5_98 115.8(11) . . C7_98 C6_98 C5_98 126.0(12) . . C6_98 C7_98 C8_98 121.9(14) . . C6_98 C7_98 H7_98 119.1 . . C8_98 C7_98 H7_98 119.1 . . C9_98 C8_98 C7_98 116.4(15) . . C9_98 C8_98 H8_98 121.8 . . C7_98 C8_98 H8_98 121.8 . . C8_98 C9_98 C10_98 121.6(15) . . C8_98 C9_98 H9_98 119.2 . . C10_98 C9_98 H9_98 119.2 . . N2_98 C10_98 C9_98 119.5(14) . . N2_98 C10_98 H10_98 120.2 . . C9_98 C10_98 H10_98 120.2 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1_2 1.698(12) . Al1 O1_1 1.688(9) . Al1 O1_4 1.706(9) . Al1 O1_3 1.713(8) . Al1 O1A 1.721(14) . O1_1 C1_1 1.348(13) . C1_1 C2_1 1.541(11) . C1_1 C3_1 1.545(11) . C1_1 C4_1 1.547(11) . C2_1 F2_1 1.328(11) . C2_1 F3_1 1.341(11) . C2_1 F1_1 1.347(11) . C3_1 F6_1 1.328(11) . C3_1 F5_1 1.335(11) . C3_1 F4_1 1.343(11) . C4_1 F8_1 1.325(11) . C4_1 F7_1 1.329(11) . C4_1 F9_1 1.340(11) . O1A C1_2 1.410(16) . O1_2 C1_2 1.371(15) . C1_2 C4_2 1.512(14) . C1_2 C3_2 1.527(15) . C1_2 C2_2 1.532(15) . C2_2 F2_2 1.326(12) . C2_2 F1_2 1.328(12) . C2_2 F3_2 1.326(12) . C3_2 F4_2 1.308(12) . C3_2 F5_2 1.315(12) . C3_2 F6_2 1.353(12) . C4_2 F7_2 1.305(12) . C4_2 F8_2 1.324(12) . C4_2 F9_2 1.338(12) . O1_3 C1_3 1.321(12) . C1_3 C4_3 1.542(11) . C1_3 C2_3 1.550(11) . C1_3 C3_3 1.550(11) . C2_3 F3_3 1.319(11) . C2_3 F1_3 1.346(11) . C2_3 F2_3 1.346(11) . C3_3 F5_3 1.324(11) . C3_3 F4_3 1.345(11) . C3_3 F6_3 1.350(11) . C4_3 F9_3 1.336(10) . C4_3 F7_3 1.341(10) . C4_3 F8_3 1.341(10) . O1_4 C1_4 1.338(12) . C1_4 C3_4 1.532(11) . C1_4 C2_4 1.545(11) . C1_4 C4_4 1.563(11) . C2_4 F1_4 1.333(11) . C2_4 F3_4 1.334(11) . C2_4 F2_4 1.351(11) . C3_4 F4_4 1.327(10) . C3_4 F6_4 1.328(10) . C3_4 F5_4 1.359(11) . C4_4 F9_4 1.323(10) . C4_4 F8_4 1.341(10) . C4_4 F7_4 1.350(10) . Al2 O1_9 1.656(13) . Al2 O1_49 1.679(10) . Al2 O1_23 1.708(16) . Al2 O1_8 1.721(14) . Al2 O1_5 1.733(13) . Al2 O1_22 1.740(16) . Al2 O1_7 1.794(13) . O1_5 C1_5 1.348(17) . C1_5 C4_5 1.541(12) . C1_5 C3_5 1.550(12) . C1_5 C2_5 1.557(13) . C2_5 F2_5 1.331(12) . C2_5 F3_5 1.353(13) . C2_5 F1_5 1.358(12) . C3_5 F4_5 1.333(12) . C3_5 F6_5 1.351(12) . C3_5 F5_5 1.361(13) . C4_5 F7_5 1.322(13) . C4_5 F9_5 1.349(13) . C4_5 F8_5 1.350(12) . O1_23 C1_23 1.34(2) . C1_23 C4_23 1.541(13) . C1_23 C3_23 1.542(13) . C1_23 C2_23 1.548(13) . C2_23 F1_23 1.335(13) . C2_23 F2_23 1.340(13) . C2_23 F3_23 1.352(13) . C3_23 F6_23 1.331(13) . C3_23 F4_23 1.332(13) . C3_23 F5_23 1.339(13) . C4_23 F7_23 1.338(13) . C4_23 F9_23 1.354(13) . C4_23 F8_23 1.358(14) . O1_49 C1_49 1.306(13) . C1_49 C2_49 1.531(12) . C1_49 C3_49 1.538(11) . C1_49 C4_49 1.544(11) . C2_49 F1_49 1.313(13) . C2_49 F3_49 1.328(12) . C2_49 F2_49 1.343(13) . C3_49 F6_49 1.320(11) . C3_49 F4_49 1.326(12) . C3_49 F5_49 1.328(11) . C4_49 F7_49 1.311(11) . C4_49 F8_49 1.320(11) . C4_49 F9_49 1.327(11) . O1_7 C1_7 1.311(18) . C1_7 C4_7 1.545(13) . C1_7 C2_7 1.555(13) . C1_7 C3_7 1.558(13) . C2_7 F2_7 1.319(13) . C2_7 F1_7 1.332(13) . C2_7 F3_7 1.361(13) . C3_7 F5_7 1.311(13) . C3_7 F6_7 1.355(13) . C3_7 F4_7 1.365(13) . C4_7 F9_7 1.342(13) . C4_7 F8_7 1.362(13) . C4_7 F7_7 1.365(13) . O1_8 C1_8 1.346(18) . C1_8 C2_8 1.540(12) . C1_8 C4_8 1.542(13) . C1_8 C3_8 1.547(13) . C2_8 F3_8 1.344(13) . C2_8 F1_8 1.344(13) . C2_8 F2_8 1.349(13) . C3_8 F6_8 1.343(13) . C3_8 F4_8 1.343(13) . C3_8 F5_8 1.343(12) . C4_8 F8_8 1.329(13) . C4_8 F7_8 1.345(13) . C4_8 F9_8 1.354(13) . O1_22 C1_22 1.34(2) . C1_22 C2_22 1.541(13) . C1_22 C4_22 1.547(13) . C1_22 C3_22 1.555(13) . C2_22 F3_22 1.337(13) . C2_22 F1_22 1.345(13) . C2_22 F2_22 1.355(13) . C3_22 F4_22 1.338(13) . C3_22 F6_22 1.342(13) . C3_22 F5_22 1.354(13) . C4_22 F8_22 1.341(13) . C4_22 F7_22 1.342(13) . C4_22 F9_22 1.350(13) . O1_9 C1_9 1.372(18) . C1_9 C4_9 1.524(13) . C1_9 C2_9 1.536(13) . C1_9 C3_9 1.549(13) . C2_9 F3_9 1.319(13) . C2_9 F1_9 1.340(13) . C2_9 F2_9 1.349(13) . C3_9 F6_9 1.301(13) . C3_9 F5_9 1.345(13) . C3_9 F4_9 1.360(13) . C4_9 F8_9 1.311(13) . C4_9 F7_9 1.350(13) . C4_9 F9_9 1.376(13) . Al3 O1_11 1.693(13) . Al3 O1_25 1.700(13) . Al3 O1_13 1.728(9) . Al3 O1_12 1.738(13) . Al3 O1_10 1.747(13) . Al3 O1_42 1.769(14) . Al3 O1_24 1.798(14) . O1_10 C1_10 1.356(18) . C1_10 C2_10 1.549(12) . C1_10 C3_10 1.563(12) . C1_10 C4_10 1.564(13) . C2_10 F3_10 1.352(13) . C2_10 F2_10 1.358(13) . C2_10 F1_10 1.390(13) . C3_10 F5_10 1.326(13) . C3_10 F6_10 1.358(13) . C3_10 F4_10 1.387(13) . C4_10 F9_10 1.331(13) . C4_10 F8_10 1.342(12) . C4_10 F7_10 1.344(13) . O1_25 C1_25 1.323(18) . C1_25 C2_25 1.541(13) . C1_25 C4_25 1.543(13) . C1_25 C3_25 1.559(13) . C2_25 F2_25 1.346(13) . C2_25 F3_25 1.363(13) . C2_25 F1_25 1.370(13) . C3_25 F5_25 1.303(13) . C3_25 F4_25 1.339(13) . C3_25 F6_25 1.348(13) . F6_25 F8_25 1.779(16) . C4_25 F9_25 1.295(12) . C4_25 F8_25 1.346(13) . C4_25 F7_25 1.351(13) . O1_11 C1_11 1.368(18) . C1_11 C3_11 1.523(12) . C1_11 C2_11 1.528(12) . C1_11 C4_11 1.541(13) . C2_11 F2_11 1.333(12) . C2_11 F1_11 1.339(12) . C2_11 F3_11 1.347(12) . C3_11 F4_11 1.333(12) . C3_11 F6_11 1.340(12) . C3_11 F5_11 1.341(12) . C4_11 F8_11 1.339(13) . C4_11 F7_11 1.342(13) . C4_11 F9_11 1.343(13) . O1_24 C1_24 1.307(18) . C1_24 C4_24 1.553(13) . C1_24 C3_24 1.557(12) . C1_24 C2_24 1.560(13) . C2_24 F1_24 1.340(13) . C2_24 F3_24 1.353(13) . C2_24 F2_24 1.356(13) . C3_24 F5_24 1.334(13) . C3_24 F4_24 1.350(13) . C3_24 F6_24 1.354(13) . C4_24 F7_24 1.337(13) . C4_24 F8_24 1.350(13) . C4_24 F9_24 1.352(13) . O1_42 C1_42 1.331(19) . C1_42 C3_42 1.542(13) . C1_42 C4_42 1.557(13) . C1_42 C2_42 1.560(13) . C2_42 F3_42 1.327(13) . C2_42 F2_42 1.336(13) . C2_42 F1_42 1.353(13) . C3_42 F6_42 1.339(13) . C3_42 F5_42 1.345(13) . C3_42 F4_42 1.348(13) . C4_42 F7_42 1.335(13) . C4_42 F9_42 1.343(13) . C4_42 F8_42 1.353(13) . O1_12 C1_12 1.376(17) . C1_12 C2_12 1.527(12) . C1_12 C3_12 1.543(12) . C1_12 C4_12 1.549(13) . C2_12 F2_12 1.327(12) . C2_12 F1_12 1.343(12) . C2_12 F3_12 1.349(12) . C3_12 F4_12 1.336(12) . C3_12 F6_12 1.341(12) . C3_12 F5_12 1.343(12) . C4_12 F7_12 1.334(12) . C4_12 F9_12 1.340(12) . C4_12 F8_12 1.348(12) . O1_13 C1_13 1.331(13) . C1_13 C2_13 1.531(11) . C1_13 C4_13 1.542(11) . C1_13 C3_13 1.545(11) . C2_13 F3_13 1.335(11) . C2_13 F1_13 1.343(11) . C2_13 F2_13 1.345(10) . C3_13 F6_13 1.308(11) . C3_13 F5_13 1.340(11) . C3_13 F4_13 1.346(11) . C4_13 F7_13 1.329(12) . C4_13 F9_13 1.334(12) . C4_13 F8_13 1.336(11) . Al4 O1_15 1.702(10) . Al4 O1_17 1.709(9) . Al4 O1_14 1.723(18) . Al4 O1_48 1.73(2) . Al4 O1_16 1.745(9) . O1_14 C1_14 1.38(2) . C1_14 C4_14 1.540(13) . C1_14 C2_14 1.541(13) . C1_14 C3_14 1.548(13) . C2_14 F3_14 1.343(13) . C2_14 F1_14 1.349(13) . C2_14 F2_14 1.351(12) . C3_14 F4_14 1.333(13) . C3_14 F5_14 1.340(13) . C3_14 F6_14 1.351(12) . C4_14 F7_14 1.338(13) . C4_14 F9_14 1.345(13) . C4_14 F8_14 1.347(12) . O1_48 C1_48 1.36(3) . C1_48 C3_48 1.543(13) . C1_48 C4_48 1.544(13) . C1_48 C2_48 1.547(14) . C2_48 F3_48 1.325(13) . C2_48 F2_48 1.342(13) . C2_48 F1_48 1.348(13) . C3_48 F4_48 1.341(13) . C3_48 F5_48 1.341(13) . C3_48 F6_48 1.346(13) . C4_48 F7_48 1.342(13) . C4_48 F9_48 1.347(13) . C4_48 F8_48 1.353(13) . O1_15 C1_15 1.332(15) . C1_15 C3_15 1.522(11) . C1_15 C4_15 1.524(12) . C1_15 C2_15 1.572(12) . C2_15 F1_15 1.324(11) . C2_15 F2_15 1.352(11) . C2_15 F3_15 1.365(12) . C3_15 F5_15 1.325(11) . C3_15 F6_15 1.348(11) . C3_15 F4_15 1.396(12) . C4_15 F9_15 1.323(11) . C4_15 F8_15 1.349(11) . C4_15 F7_15 1.358(12) . O1_16 C1_16 1.358(14) . C1_16 C3_16 1.530(11) . C1_16 C2_16 1.548(11) . C1_16 C4_16 1.550(11) . C2_16 F3_16 1.324(10) . C2_16 F1_16 1.325(11) . C2_16 F2_16 1.360(10) . C3_16 F5_16 1.334(10) . C3_16 F6_16 1.339(10) . C3_16 F4_16 1.347(10) . C4_16 F8_16 1.326(11) . C4_16 F7_16 1.348(11) . C4_16 F9_16 1.354(11) . O1_17 C1_17 1.378(14) . C1_17 C2_17 1.518(11) . C1_17 C4_17 1.528(11) . C1_17 C3_17 1.562(12) . C2_17 F2_17 1.356(11) . C2_17 F1_17 1.365(11) . C2_17 F3_17 1.366(11) . C3_17 F5_17 1.324(11) . C3_17 F6_17 1.336(11) . C3_17 F4_17 1.348(11) . C4_17 F7_17 1.328(11) . C4_17 F8_17 1.337(10) . C4_17 F9_17 1.427(11) . Al5 O1_20 1.710(9) . Al5 O1_18 1.720(9) . Al5 O1_21 1.734(9) . Al5 O1_19 1.741(9) . O1_18 C1_18 1.373(14) . C1_18 C3_18 1.537(11) . C1_18 C2_18 1.542(11) . C1_18 C4_18 1.543(11) . C2_18 F3_18 1.329(11) . C2_18 F2_18 1.350(11) . C2_18 F1_18 1.358(11) . C3_18 F4_18 1.332(11) . C3_18 F6_18 1.349(10) . C3_18 F5_18 1.358(11) . C4_18 F9_18 1.326(11) . C4_18 F8_18 1.342(10) . C4_18 F7_18 1.360(11) . O1_19 C1_19 1.363(13) . C1_19 C3_19 1.538(11) . C1_19 C4_19 1.545(11) . C1_19 C2_19 1.556(10) . C2_19 F2_19 1.341(10) . C2_19 F3_19 1.344(10) . C2_19 F1_19 1.349(10) . C3_19 F4_19 1.340(10) . C3_19 F5_19 1.348(10) . C3_19 F6_19 1.359(10) . C4_19 F9_19 1.329(10) . C4_19 F7_19 1.335(10) . C4_19 F8_19 1.352(10) . O1_20 C1_20 1.395(14) . C1_20 C3_20 1.538(11) . C1_20 C2_20 1.541(11) . C1_20 C4_20 1.548(11) . C2_20 F1_20 1.336(10) . C2_20 F3_20 1.340(10) . C2_20 F2_20 1.348(10) . C3_20 F5_20 1.328(10) . C3_20 F6_20 1.338(10) . C3_20 F4_20 1.345(10) . C4_20 F9_20 1.334(10) . C4_20 F7_20 1.339(10) . C4_20 F8_20 1.343(10) . O1_21 C1_21 1.375(14) . C1_21 C3_21 1.522(11) . C1_21 C2_21 1.533(11) . C1_21 C4_21 1.536(11) . C2_21 F3_21 1.330(11) . C2_21 F2_21 1.359(10) . C2_21 F1_21 1.366(11) . C3_21 F4_21 1.326(11) . C3_21 F6_21 1.332(10) . C3_21 F5_21 1.348(11) . C4_21 F9_21 1.303(11) . C4_21 F8_21 1.351(10) . C4_21 F7_21 1.374(11) . Al6 O1_26 1.720(8) . Al6 O1_27 1.723(8) . Al6 O1_28 1.724(8) . Al6 O1_29 1.731(8) . O1_26 C1_26 1.370(12) . C1_26 C4_26 1.538(11) . C1_26 C3_26 1.543(11) . C1_26 C2_26 1.550(11) . C2_26 F3_26 1.331(11) . C2_26 F2_26 1.338(11) . C2_26 F1_26 1.343(11) . C3_26 F5_26 1.334(10) . C3_26 F4_26 1.338(10) . C3_26 F6_26 1.343(10) . C4_26 F8_26 1.332(10) . C4_26 F9_26 1.340(10) . C4_26 F7_26 1.343(10) . O1_27 C1_27 1.358(11) . C1_27 C3_27 1.539(11) . C1_27 C4_27 1.547(11) . C1_27 C2_27 1.557(11) . C2_27 F2_27 1.337(10) . C2_27 F1_27 1.340(10) . C2_27 F3_27 1.342(10) . C3_27 F5_27 1.332(10) . C3_27 F4_27 1.340(10) . C3_27 F6_27 1.356(10) . C4_27 F8_27 1.338(10) . C4_27 F9_27 1.340(10) . C4_27 F7_27 1.355(10) . O1_28 C1_28 1.361(12) . C1_28 C3_28 1.539(11) . C1_28 C2_28 1.553(11) . C1_28 C4_28 1.553(11) . C2_28 F2_28 1.336(10) . C2_28 F3_28 1.343(10) . C2_28 F1_28 1.345(10) . C3_28 F4_28 1.343(11) . C3_28 F6_28 1.354(11) . C3_28 F5_28 1.354(10) . C4_28 F7_28 1.340(10) . C4_28 F9_28 1.344(10) . C4_28 F8_28 1.355(10) . O1_29 C1_29 1.355(12) . C1_29 C2_29 1.539(11) . C1_29 C3_29 1.546(11) . C1_29 C4_29 1.561(11) . C2_29 F1_29 1.352(11) . C2_29 F2_29 1.359(11) . C2_29 F3_29 1.359(11) . C3_29 F4_29 1.334(10) . C3_29 F6_29 1.351(10) . C3_29 F5_29 1.350(11) . C4_29 F8_29 1.329(11) . C4_29 F7_29 1.337(10) . C4_29 F9_29 1.352(11) . Al7 O1_30 1.721(8) . Al7 O1_33 1.728(8) . Al7 O1_31 1.735(8) . Al7 O1_32 1.749(8) . O1_30 C1_30 1.378(12) . C1_30 C4_30 1.529(11) . C1_30 C2_30 1.531(11) . C1_30 C3_30 1.553(11) . C2_30 F1_30 1.333(11) . C2_30 F3_30 1.350(10) . C2_30 F2_30 1.355(11) . C3_30 F4_30 1.329(10) . C3_30 F5_30 1.345(10) . C3_30 F6_30 1.351(11) . C4_30 F8_30 1.337(11) . C4_30 F7_30 1.336(10) . C4_30 F9_30 1.347(10) . O1_31 C1_31 1.349(12) . C1_31 C3_31 1.535(11) . C1_31 C4_31 1.556(11) . C1_31 C2_31 1.559(11) . C2_31 F2_31 1.345(11) . C2_31 F3_31 1.347(11) . C2_31 F1_31 1.348(11) . C3_31 F5_31 1.337(11) . C3_31 F4_31 1.346(11) . C3_31 F6_31 1.348(11) . C4_31 F7_31 1.340(10) . C4_31 F8_31 1.349(10) . C4_31 F9_31 1.367(10) . O1_32 C1_32 1.361(11) . C1_32 C4_32 1.535(10) . C1_32 C2_32 1.540(10) . C1_32 C3_32 1.547(10) . C2_32 F1B_32 1.221(12) . C2_32 F3_32 1.324(10) . C2_32 F3B_32 1.349(12) . C2_32 F2_32 1.362(10) . C2_32 F2B_32 1.367(12) . C2_32 F1_32 1.385(10) . C3_32 F4B_32 1.228(13) . C3_32 F6_32 1.296(10) . C3_32 F6B_32 1.310(14) . C3_32 F5_32 1.341(10) . C3_32 F4_32 1.452(10) . C3_32 F5B_32 1.542(14) . C4_32 F9B_32 1.204(14) . C4_32 F7_32 1.329(10) . C4_32 F8B_32 1.338(14) . C4_32 F8_32 1.356(9) . C4_32 F9_32 1.388(10) . C4_32 F7B_32 1.402(13) . O1_33 C1_33 1.364(12) . C1_33 C2_33 1.525(11) . C1_33 C4_33 1.539(11) . C1_33 C3_33 1.549(11) . C2_33 F1_33 1.330(10) . C2_33 F3_33 1.336(10) . C2_33 F2_33 1.357(10) . C3_33 F4_33 1.338(10) . C3_33 F6_33 1.345(10) . C3_33 F5_33 1.344(10) . C4_33 F7_33 1.341(10) . C4_33 F8_33 1.345(10) . C4_33 F9_33 1.347(11) . Al8 O1_35 1.700(8) . Al8 O1_36 1.725(8) . Al8 O1_34 1.728(8) . Al8 O1_37 1.738(8) . O1_34 C1_34 1.350(12) . C1_34 C2_34 1.547(11) . C1_34 C4_34 1.549(11) . C1_34 C3_34 1.572(11) . C2_34 F1_34 1.325(10) . C2_34 F2_34 1.338(10) . C2_34 F3_34 1.372(11) . C3_34 F4_34 1.319(10) . C3_34 F6_34 1.332(10) . C3_34 F5_34 1.346(10) . C4_34 F7_34 1.347(11) . C4_34 F9_34 1.362(11) . C4_34 F8_34 1.363(11) . O1_35 C1_35 1.386(11) . C1_35 C4_35 1.543(11) . C1_35 C2_35 1.543(11) . C1_35 C3_35 1.545(11) . C2_35 F2_35 1.328(10) . C2_35 F1_35 1.334(10) . C2_35 F3_35 1.350(10) . C3_35 F6_35 1.323(10) . C3_35 F5_35 1.348(10) . C3_35 F4_35 1.360(10) . C4_35 F7_35 1.321(10) . C4_35 F9_35 1.337(10) . C4_35 F8_35 1.356(10) . O1_36 C1_36 1.355(12) . C1_36 C3_36 1.536(11) . C1_36 C2_36 1.542(11) . C1_36 C4_36 1.557(11) . C2_36 F2_36 1.323(10) . C2_36 F3_36 1.337(10) . C2_36 F1_36 1.342(10) . C3_36 F6_36 1.332(10) . C3_36 F5_36 1.346(10) . C3_36 F4_36 1.348(10) . C4_36 F8_36 1.333(10) . C4_36 F9_36 1.334(11) . C4_36 F7_36 1.339(10) . O1_37 C1_37 1.363(11) . C1_37 C3_37 1.534(11) . C1_37 C2_37 1.537(11) . C1_37 C4_37 1.543(10) . C2_37 F2_37 1.334(11) . C2_37 F1_37 1.344(10) . C2_37 F3_37 1.351(10) . C3_37 F5_37 1.316(10) . C3_37 F6_37 1.331(10) . C3_37 F4_37 1.349(10) . C4_37 F8_37 1.326(10) . C4_37 F7_37 1.334(11) . C4_37 F9_37 1.341(10) . Al9 O1_40 1.706(9) . Al9 O1_38 1.709(8) . Al9 O1_50 1.712(16) . Al9 O1_41 1.733(9) . Al9 O1_39 1.734(11) . O1_38 C1_38 1.348(12) . C1_38 C4_38 1.540(11) . C1_38 C2_38 1.541(11) . C1_38 C3_38 1.556(11) . C2_38 F1_38 1.340(11) . C2_38 F3_38 1.351(11) . C2_38 F2_38 1.360(11) . C3_38 F4_38 1.317(11) . C3_38 F5_38 1.348(11) . C3_38 F6_38 1.352(11) . C4_38 F9_38 1.335(11) . C4_38 F7_38 1.335(11) . C4_38 F8_38 1.335(11) . O1_39 C1_39 1.361(15) . C1_39 C3_39 1.538(12) . C1_39 C2_39 1.559(12) . C1_39 C4_39 1.564(12) . C2_39 F3_39 1.338(12) . C2_39 F1_39 1.340(12) . C2_39 F2_39 1.351(12) . C3_39 F6_39 1.338(12) . C3_39 F4_39 1.345(12) . C3_39 F5_39 1.366(12) . C4_39 F7_39 1.337(12) . C4_39 F8_39 1.343(12) . C4_39 F9_39 1.352(12) . O1_50 C1_50 1.38(2) . C1_50 C2_50 1.537(13) . C1_50 C3_50 1.538(13) . C1_50 C4_50 1.538(13) . C2_50 F3_50 1.335(13) . C2_50 F2_50 1.341(13) . C2_50 F1_50 1.341(14) . C3_50 F4_50 1.333(14) . C3_50 F6_50 1.333(13) . C3_50 F5_50 1.349(14) . C4_50 F8_50 1.344(13) . C4_50 F7_50 1.346(13) . C4_50 F9_50 1.352(13) . O1_40 C1_40 1.330(12) . C1_40 C4_40 1.541(11) . C1_40 C3_40 1.541(12) . C1_40 C2_40 1.543(12) . C2_40 F3_40 1.308(12) . C2_40 F2_40 1.332(11) . C2_40 F1_40 1.368(12) . C3_40 F5_40 1.304(12) . C3_40 F4_40 1.340(12) . C3_40 F6_40 1.390(12) . C4_40 F7_40 1.341(11) . C4_40 F9_40 1.344(11) . C4_40 F8_40 1.358(12) . O1_41 C1_41 1.327(12) . C1_41 C2_41 1.527(11) . C1_41 C4_41 1.540(12) . C1_41 C3_41 1.562(11) . C2_41 F2_41 1.327(11) . C2_41 F3_41 1.338(12) . C2_41 F1_41 1.393(12) . C3_41 F6_41 1.328(11) . C3_41 F4_41 1.339(11) . C3_41 F5_41 1.402(11) . C4_41 F8_41 1.347(12) . C4_41 F9_41 1.364(12) . C4_41 F7_41 1.366(12) . Al10 O1_47 1.706(9) . Al10 O1_46 1.717(8) . Al10 O1_44 1.736(8) . Al10 O1_45 1.737(9) . O1_44 C1_44 1.352(12) . C1_44 C4_44 1.512(11) . C1_44 C2_44 1.537(11) . C1_44 C3_44 1.554(11) . C2_44 F3_44 1.308(11) . C2_44 F2_44 1.338(11) . C2_44 F1_44 1.357(11) . C3_44 F6_44 1.303(11) . C3_44 F5_44 1.345(11) . C3_44 F4_44 1.370(11) . C4_44 F9_44 1.313(11) . C4_44 F7_44 1.329(11) . C4_44 F8_44 1.374(12) . O1_45 C1_45 1.345(12) . C1_45 C2_45 1.538(11) . C1_45 C4_45 1.541(11) . C1_45 C3_45 1.556(11) . C2_45 F2_45 1.326(11) . C2_45 F3_45 1.333(11) . C2_45 F1_45 1.356(11) . C3_45 F5_45 1.337(11) . C3_45 F6_45 1.351(11) . C3_45 F4_45 1.351(11) . C4_45 F8_45 1.344(11) . C4_45 F9_45 1.349(10) . C4_45 F7_45 1.358(11) . O1_46 C1_46 1.380(12) . C1_46 C4_46 1.528(11) . C1_46 C3_46 1.541(11) . C1_46 C2_46 1.556(11) . C2_46 F2_46 1.339(11) . C2_46 F3_46 1.355(11) . C2_46 F1_46 1.389(11) . C3_46 F6_46 1.335(11) . C3_46 F5_46 1.357(11) . C3_46 F4_46 1.369(11) . C4_46 F9_46 1.350(11) . C4_46 F7_46 1.361(11) . C4_46 F8_46 1.369(11) . O1_47 C1_47 1.370(13) . C1_47 C2_47 1.531(11) . C1_47 C4_47 1.536(11) . C1_47 C3_47 1.551(11) . C2_47 F1_47 1.347(11) . C2_47 F3_47 1.349(11) . C2_47 F2_47 1.348(11) . C3_47 F5_47 1.317(11) . C3_47 F6_47 1.328(11) . C3_47 F4_47 1.338(11) . C4_47 F8_47 1.344(12) . C4_47 F9_47 1.344(11) . C4_47 F7_47 1.348(11) . Al11 O1_53 1.720(9) . Al11 O1_54 1.726(9) . Al11 O1_51 1.727(9) . Al11 O1_52 1.729(8) . O1_51 C1_51 1.364(12) . C1_51 C4_51 1.545(11) . C1_51 C2_51 1.545(11) . C1_51 C3_51 1.548(11) . C2_51 F3_51 1.315(10) . C2_51 F2_51 1.344(11) . C2_51 F1_51 1.357(10) . C3_51 F6_51 1.327(11) . C3_51 F4_51 1.331(11) . C3_51 F5_51 1.350(11) . C4_51 F8_51 1.336(11) . C4_51 F7_51 1.340(11) . C4_51 F9_51 1.357(11) . O1_52 C1_52 1.351(13) . C1_52 C3_52 1.537(11) . C1_52 C2_52 1.547(12) . C1_52 C4_52 1.551(11) . C2_52 F2_52 1.353(11) . C2_52 F1_52 1.358(11) . C2_52 F3_52 1.360(11) . C3_52 F5_52 1.340(11) . C3_52 F4_52 1.354(11) . C3_52 F6_52 1.364(12) . C4_52 F9_52 1.336(11) . C4_52 F7_52 1.341(11) . C4_52 F8_52 1.367(11) . O1_53 C1_53 1.362(12) . C1_53 C3_53 1.542(11) . C1_53 C2_53 1.548(11) . C1_53 C4_53 1.556(11) . C2_53 F3_53 1.317(11) . C2_53 F2_53 1.354(11) . C2_53 F1_53 1.360(11) . C3_53 F6_53 1.335(11) . C3_53 F5_53 1.339(11) . C3_53 F4_53 1.354(11) . C4_53 F9_53 1.329(11) . C4_53 F8_53 1.346(11) . C4_53 F7_53 1.353(10) . O1_54 C1_54 1.361(12) . C1_54 C3_54 1.540(11) . C1_54 C4_54 1.545(11) . C1_54 C2_54 1.548(11) . C2_54 F3_54 1.332(11) . C2_54 F2_54 1.338(11) . C2_54 F1_54 1.357(10) . C3_54 F6_54 1.341(11) . C3_54 F5_54 1.342(11) . C3_54 F4_54 1.355(11) . C4_54 F9_54 1.317(11) . C4_54 F7_54 1.345(10) . C4_54 F8_54 1.351(11) . Al12 O1_57 1.716(8) . Al12 O1_56 1.718(8) . Al12 O1_55 1.724(9) . Al12 O1_58 1.732(8) . O1_55 C1_55 1.351(12) . F1_55 C2_55 1.333(11) . C2_55 F2_55 1.328(11) . C2_55 F3_55 1.331(11) . C2_55 C1_55 1.553(11) . C3_55 F6_55 1.335(10) . C3_55 F4_55 1.347(10) . C3_55 F5_55 1.351(10) . C3_55 C1_55 1.544(11) . C4_55 F9_55 1.329(10) . C4_55 F7_55 1.346(10) . C4_55 F8_55 1.357(10) . C4_55 C1_55 1.529(11) . O1_56 C1_56 1.337(11) . C1_56 C4_56 1.540(11) . C1_56 C2_56 1.541(10) . C1_56 C3_56 1.557(11) . C2_56 F3_56 1.318(10) . C2_56 F2_56 1.340(10) . C2_56 F1_56 1.376(11) . C3_56 F5_56 1.322(11) . C3_56 F4_56 1.359(11) . C3_56 F6_56 1.368(11) . C4_56 F8_56 1.322(11) . C4_56 F7_56 1.335(11) . C4_56 F9_56 1.359(11) . O1_57 C1_57 1.346(11) . C1_57 C4_57 1.531(11) . C1_57 C2_57 1.534(11) . C1_57 C3_57 1.559(10) . C2_57 F1_57 1.331(10) . C2_57 F3_57 1.349(10) . C2_57 F2_57 1.351(10) . C3_57 F6_57 1.344(10) . C3_57 F4_57 1.351(10) . C3_57 F5_57 1.355(10) . C4_57 F7_57 1.344(10) . C4_57 F9_57 1.365(11) . C4_57 F8_57 1.384(10) . O1_58 C1_58 1.344(12) . C1_58 C3_58 1.541(11) . C1_58 C4_58 1.553(11) . C1_58 C2_58 1.555(11) . C2_58 F2_58 1.325(11) . C2_58 F1_58 1.343(10) . C2_58 F3_58 1.361(10) . C3_58 F6_58 1.329(10) . C3_58 F5_58 1.339(10) . C3_58 F4_58 1.340(10) . C4_58 F9_58 1.334(11) . C4_58 F8_58 1.343(11) . C4_58 F7_58 1.355(11) . Al13 O1_62 1.712(8) . Al13 O1_59 1.726(8) . Al13 O1_60 1.732(8) . Al13 O1_61 1.737(9) . O1_59 C1_59 1.374(12) . C1_59 C2_59 1.538(11) . C1_59 C4_59 1.539(11) . C1_59 C3_59 1.557(11) . C2_59 F2_59 1.328(11) . C2_59 F3_59 1.352(11) . C2_59 F1_59 1.359(11) . C3_59 F5_59 1.318(11) . C3_59 F6_59 1.340(10) . C3_59 F4_59 1.362(11) . C4_59 F8_59 1.333(10) . C4_59 F9_59 1.340(11) . C4_59 F7_59 1.349(11) . O1_60 C1_60 1.348(12) . C1_60 C2_60 1.543(11) . C1_60 C3_60 1.546(11) . C1_60 C4_60 1.573(11) . C2_60 F1_60 1.333(10) . C2_60 F3_60 1.337(10) . C2_60 F2_60 1.356(10) . C3_60 F6_60 1.331(11) . C3_60 F4_60 1.339(11) . C3_60 F5_60 1.342(10) . C4_60 F9_60 1.329(10) . C4_60 F8_60 1.335(10) . C4_60 F7_60 1.336(10) . O1_61 C1_61 1.365(12) . C1_61 C3_61 1.538(11) . C1_61 C2_61 1.540(11) . C1_61 C4_61 1.561(11) . C2_61 F3_61 1.335(10) . C2_61 F2_61 1.344(10) . C2_61 F1_61 1.349(10) . C3_61 F4_61 1.333(10) . C3_61 F6_61 1.338(10) . C3_61 F5_61 1.362(10) . C4_61 F9_61 1.322(11) . C4_61 F8_61 1.340(10) . C4_61 F7_61 1.351(10) . O1_62 C1_62 1.364(12) . C1_62 C2_62 1.540(11) . C1_62 C4_62 1.543(11) . C1_62 C3_62 1.549(11) . C2_62 F3_62 1.330(10) . C2_62 F1_62 1.347(10) . C2_62 F2_62 1.384(11) . C3_62 F6_62 1.324(10) . C3_62 F5_62 1.343(10) . C3_62 F4_62 1.365(11) . C4_62 F7_62 1.343(10) . C4_62 F9_62 1.354(11) . C4_62 F8_62 1.370(11) . Al14 O1_64 1.701(8) . Al14 O1_65 1.718(8) . Al14 O1_66 1.729(8) . Al14 O1_63 1.747(8) . O1_63 C1_63 1.367(12) . C1_63 C3_63 1.539(11) . C1_63 C4_63 1.540(11) . C1_63 C2_63 1.545(11) . C2_63 F1_63 1.319(10) . C2_63 F2_63 1.332(11) . C2_63 F3_63 1.339(10) . C3_63 F6_63 1.330(10) . C3_63 F4_63 1.341(10) . C3_63 F5_63 1.344(10) . C4_63 F8_63 1.312(11) . C4_63 F9_63 1.339(10) . C4_63 F7_63 1.339(11) . O1_64 C1_64 1.371(12) . C1_64 C2_64 1.537(11) . C1_64 C3_64 1.538(10) . C1_64 C4_64 1.550(11) . C2_64 F3_64 1.337(10) . C2_64 F1_64 1.342(10) . C2_64 F2_64 1.356(11) . C3_64 F4_64 1.339(10) . C3_64 F6_64 1.340(10) . C3_64 F5_64 1.344(10) . C4_64 F7_64 1.338(10) . C4_64 F8_64 1.340(10) . C4_64 F9_64 1.341(10) . O1_65 C1_65 1.363(11) . C1_65 C3_65 1.534(11) . C1_65 C4_65 1.553(11) . C1_65 C2_65 1.558(10) . C2_65 F3_65 1.346(10) . C2_65 F2_65 1.347(10) . C2_65 F1_65 1.359(10) . C3_65 F5_65 1.335(10) . C3_65 F6_65 1.345(10) . C3_65 F4_65 1.347(10) . F7_65 C4_65 1.324(10) . C4_65 F8_65 1.342(10) . C4_65 F9_65 1.349(10) . O1_66 C1_66 1.358(11) . C1_66 C2_66 1.532(11) . C1_66 C4_66 1.538(11) . C1_66 C3_66 1.556(11) . C2_66 F2_66 1.307(10) . C2_66 F1_66 1.334(10) . C2_66 F3_66 1.367(10) . C3_66 F5_66 1.332(10) . C3_66 F6_66 1.342(11) . C3_66 F4_66 1.347(11) . C4_66 F9_66 1.323(11) . C4_66 F8_66 1.332(11) . C4_66 F7_66 1.345(10) . Al15 O1_68 1.716(8) . Al15 O1_67 1.724(8) . Al15 O1_70 1.725(8) . Al15 O1_69 1.727(8) . O1_67 C1_67 1.361(11) . C1_67 C4_67 1.546(10) . C1_67 C3_67 1.547(10) . C1_67 C2_67 1.555(11) . C2_67 F1_67 1.326(10) . C2_67 F2_67 1.341(10) . C2_67 F3_67 1.347(10) . C3_67 F4_67 1.331(10) . C3_67 F5_67 1.339(10) . C3_67 F6_67 1.356(10) . C4_67 F9_67 1.338(10) . C4_67 F8_67 1.342(10) . C4_67 F7_67 1.344(10) . O1_68 C1_68 1.363(12) . C1_68 C2_68 1.538(11) . C1_68 C4_68 1.546(11) . C1_68 C3_68 1.549(10) . C2_68 F2_68 1.341(10) . C2_68 F1_68 1.344(10) . C2_68 F3_68 1.353(10) . C3_68 F6_68 1.334(10) . C3_68 F5_68 1.335(10) . C3_68 F4_68 1.341(10) . C4_68 F9_68 1.332(10) . C4_68 F8_68 1.338(10) . C4_68 F7_68 1.356(10) . O1_69 C1_69 1.353(12) . C1_69 C3_69 1.534(11) . C1_69 C2_69 1.548(11) . C1_69 C4_69 1.556(11) . C2_69 F3_69 1.331(10) . C2_69 F1_69 1.336(11) . C2_69 F2_69 1.369(11) . C3_69 F4_69 1.311(11) . C3_69 F5_69 1.348(11) . C3_69 F6_69 1.366(11) . C4_69 F8_69 1.316(11) . C4_69 F7_69 1.339(11) . C4_69 F9_69 1.371(11) . O1_70 C1_70 1.361(12) . C1_70 C3_70 1.528(11) . C1_70 C2_70 1.534(11) . C1_70 C4_70 1.548(11) . C2_70 F1_70 1.282(11) . C2_70 F3_70 1.329(10) . C2_70 F2_70 1.391(11) . C3_70 F4_70 1.324(11) . C3_70 F5_70 1.343(11) . C3_70 F6_70 1.408(11) . C4_70 F9_70 1.304(11) . C4_70 F7_70 1.348(11) . C4_70 F8_70 1.390(11) . Al16 O1_73 1.693(9) . Al16 O1_74 1.733(9) . Al16 O1_72 1.736(9) . Al16 O1_71 1.743(9) . O1_71 C1_71 1.323(12) . C1_71 C4_71 1.542(11) . C1_71 C3_71 1.553(11) . C1_71 C2_71 1.559(11) . C2_71 F3_71 1.347(11) . C2_71 F1_71 1.362(11) . C2_71 F2_71 1.362(11) . C3_71 F4_71 1.338(11) . C3_71 F6_71 1.340(11) . C3_71 F5_71 1.344(11) . C4_71 F8_71 1.322(10) . C4_71 F9_71 1.336(11) . C4_71 F7_71 1.370(11) . O1_72 C1_72 1.351(12) . C1_72 C4_72 1.534(11) . C1_72 C2_72 1.547(11) . C1_72 C3_72 1.553(11) . C2_72 F2_72 1.331(11) . C2_72 F1_72 1.337(11) . C2_72 F3_72 1.347(11) . C3_72 F5_72 1.339(11) . C3_72 F6_72 1.346(11) . C3_72 F4_72 1.359(11) . C4_72 F8_72 1.329(10) . C4_72 F9_72 1.353(11) . C4_72 F7_72 1.356(11) . O1_73 C1_73 1.400(13) . C1_73 C4_73 1.529(11) . C1_73 C2_73 1.533(11) . C1_73 C3_73 1.541(11) . C2_73 F3_73 1.341(11) . C2_73 F2_73 1.349(11) . C2_73 F1_73 1.349(11) . C3_73 F6_73 1.320(11) . C3_73 F5_73 1.345(11) . C3_73 F4_73 1.354(11) . C4_73 F7_73 1.329(11) . C4_73 F9_73 1.334(11) . C4_73 F8_73 1.339(11) . O1_74 C1_74 1.363(12) . C1_74 C2_74 1.525(11) . C1_74 C3_74 1.536(11) . C1_74 C4_74 1.550(11) . C2_74 F1_74 1.341(11) . C2_74 F3_74 1.348(11) . C2_74 F2_74 1.372(11) . C3_74 F6_74 1.338(11) . C3_74 F5_74 1.351(11) . C3_74 F4_74 1.362(11) . C4_74 F7_74 1.330(10) . C4_74 F8_74 1.332(10) . C4_74 F9_74 1.347(11) . In1 N1_75 2.334(10) . In1 N2_76 2.354(10) . In1 N2_75 2.404(10) . In1 N1_76 2.414(10) . In1 In4 2.7773(13) . In1 In2 2.7998(13) . In2 N1_77 2.300(10) . In2 N2_77 2.360(10) . In2 In4 2.5973(12) . In2 In3 2.7903(13) . In3 N2_78 2.287(10) . In3 N1_80 2.320(10) . In3 N2_80 2.395(10) . In3 N1_78 2.405(10) . In3 In4 2.7493(13) . In4 N2_79 2.310(10) . In4 N1_79 2.353(10) . N1_75 C5_75 1.346(15) . N1_75 C1_75 1.363(16) . N2_75 C10_75 1.343(16) . N2_75 C6_75 1.376(16) . C1_75 C2_75 1.390(18) . C1_75 H1_75 0.9500 . C2_75 C3_75 1.355(18) . C2_75 H2_75 0.9500 . C3_75 C4_75 1.403(18) . C3_75 H3_75 0.9500 . C4_75 C5_75 1.378(18) . C4_75 H4_75 0.9500 . C5_75 C6_75 1.481(17) . C6_75 C7_75 1.356(17) . C7_75 C8_75 1.412(18) . C7_75 H7_75 0.9500 . C8_75 C9_75 1.357(19) . C8_75 H8_75 0.9500 . C9_75 C10_75 1.359(18) . C9_75 H9_75 0.9500 . C10_75 H10_75 0.9500 . N1_76 C5_76 1.322(15) . N1_76 C1_76 1.348(16) . N2_76 C10_76 1.311(15) . N2_76 C6_76 1.353(15) . C1_76 C2_76 1.326(17) . C1_76 H1_76 0.9500 . C2_76 C3_76 1.444(19) . C2_76 H2_76 0.9500 . C3_76 C4_76 1.41(2) . C3_76 H3_76 0.9500 . C4_76 C5_76 1.351(17) . C4_76 H4_76 0.9500 . C5_76 C6_76 1.525(18) . C6_76 C7_76 1.372(17) . C7_76 C9_76 1.380(18) . C7_76 H7_76 0.9500 . C9_76 C8_76 1.362(18) . C9_76 H9_76 0.9500 . C8_76 C10_76 1.404(18) . C8_76 H8_76 0.9500 . C10_76 H10_76 0.9500 . N1_77 C1_77 1.343(16) . N1_77 C5_77 1.368(16) . N2_77 C10_77 1.344(15) . N2_77 C6_77 1.346(15) . C1_77 C2_77 1.379(18) . C1_77 H1_77 0.9500 . C2_77 C3_77 1.395(19) . C2_77 H2_77 0.9500 . C3_77 C4_77 1.358(18) . C3_77 H3_77 0.9500 . C4_77 C5_77 1.405(17) . C4_77 H4_77 0.9500 . C5_77 C6_77 1.486(18) . C6_77 C7_77 1.389(18) . C7_77 C8_77 1.366(18) . C7_77 H7_77 0.9500 . C8_77 C9_77 1.366(18) . C8_77 H8_77 0.9500 . C9_77 C10_77 1.363(17) . C9_77 H9_77 0.9500 . C10_77 H10_77 0.9500 . N1_78 C5_78 1.333(16) . N1_78 C1_78 1.352(15) . N2_78 C6_78 1.335(16) . N2_78 C10_78 1.375(16) . C1_78 C2_78 1.393(17) . C1_78 H1_78 0.9500 . C2_78 C3_78 1.384(18) . C2_78 H2_78 0.9500 . C3_78 C4_78 1.415(19) . C3_78 H3_78 0.9500 . C4_78 C5_78 1.356(17) . C4_78 H4_78 0.9500 . C5_78 C6_78 1.483(17) . C6_78 C7_78 1.442(19) . C7_78 C8_78 1.354(19) . C7_78 H7_78 0.9500 . C8_78 C9_78 1.38(2) . C8_78 H8_78 0.9500 . C9_78 C10_78 1.355(19) . C9_78 H9_78 0.9500 . C10_78 H10_78 0.9500 . N1_79 C5_79 1.350(16) . N1_79 C1_79 1.371(16) . N2_79 C10_79 1.351(16) . N2_79 C6_79 1.368(15) . C1_79 C2_79 1.368(18) . C1_79 H1_79 0.9500 . C2_79 C3_79 1.363(19) . C2_79 H2_79 0.9500 . C3_79 C4_79 1.444(18) . C3_79 H3_79 0.9500 . C4_79 C5_79 1.414(18) . C4_79 H4_79 0.9500 . C5_79 C6_79 1.497(17) . C6_79 C7_79 1.366(18) . C7_79 C8_79 1.402(19) . C7_79 H7_79 0.9500 . C8_79 C9_79 1.42(2) . C8_79 H8_79 0.9500 . C9_79 C10_79 1.368(18) . C9_79 H9_79 0.9500 . C10_79 H10_79 0.9500 . N1_80 C5_80 1.352(15) . N1_80 C1_80 1.369(15) . N2_80 C10_80 1.326(15) . N2_80 C6_80 1.331(15) . C1_80 C2_80 1.353(17) . C1_80 H1_80 0.9500 . C2_80 C3_80 1.382(18) . C2_80 H2_80 0.9500 . C3_80 C4_80 1.388(18) . C3_80 H3_80 0.9500 . C4_80 C5_80 1.392(17) . C4_80 H4_80 0.9500 . C5_80 C6_80 1.520(18) . C6_80 C7_80 1.409(17) . C7_80 C8_80 1.403(19) . C7_80 H7_80 0.9500 . C8_80 C9_80 1.352(19) . C8_80 H8_80 0.9500 . C9_80 C10_80 1.402(17) . C9_80 H9_80 0.9500 . C10_80 H10_80 0.9500 . In5 N1_82 2.309(11) . In5 N1_81 2.348(10) . In5 N2_81 2.387(10) . In5 N2_82 2.392(10) . In5 In6 2.7259(14) . In5 In8 2.8165(14) . In6 N1_84 2.307(10) . In6 N2_84 2.335(10) . In6 In8 2.6074(11) . In6 In7 2.7331(14) . In7 N2_85 2.341(10) . In7 N1_86 2.354(10) . In7 N1_85 2.403(10) . In7 N2_86 2.405(10) . In7 In8 2.8202(14) . In8 N2_83 2.347(10) . In8 N1_83 2.373(10) . N1_81 C1_81 1.307(16) . N1_81 C5_81 1.343(15) . N2_81 C10_81 1.386(16) . N2_81 C6_81 1.388(15) . C1_81 C2_81 1.401(19) . C1_81 H1_81 0.9500 . C2_81 C3_81 1.395(19) . C2_81 H2_81 0.9500 . C3_81 C4_81 1.359(19) . C3_81 H3_81 0.9500 . C4_81 C5_81 1.396(17) . C4_81 H4_81 0.9500 . C5_81 C6_81 1.467(17) . C6_81 C7_81 1.396(17) . C7_81 C8_81 1.367(18) . C7_81 H7_81 0.9500 . C8_81 C9_81 1.379(19) . C8_81 H8_81 0.9500 . C9_81 C10_81 1.398(18) . C9_81 H9_81 0.9500 . C10_81 H10_81 0.9500 . N1_82 C5_82 1.338(15) . N1_82 C1_82 1.350(16) . N2_82 C10_82 1.333(15) . N2_82 C6_82 1.364(16) . C1_82 C2_82 1.367(18) . C1_82 H1_82 0.9500 . C2_82 C3_82 1.372(19) . C2_82 H2_82 0.9500 . C3_82 C4_82 1.396(19) . C3_82 H3_82 0.9500 . C4_82 C5_82 1.390(18) . C4_82 H4_82 0.9500 . C5_82 C6_82 1.495(17) . C6_82 C7_82 1.391(17) . C7_82 C8_82 1.394(19) . C7_82 H7_82 0.9500 . C8_82 C9_82 1.343(19) . C8_82 H8_82 0.9500 . C9_82 C10_82 1.404(18) . C9_82 H9_82 0.9500 . C10_82 H10_82 0.9500 . N1_83 C1_83 1.328(16) . N1_83 C5_83 1.350(16) . N2_83 C6_83 1.360(16) . N2_83 C10_83 1.382(16) . C1_83 C2_83 1.389(18) . C1_83 H1_83 0.9500 . C2_83 C3_83 1.384(19) . C2_83 H2_83 0.9500 . C3_83 C4_83 1.359(18) . C3_83 H3_83 0.9500 . C4_83 C5_83 1.369(18) . C4_83 H4_83 0.9500 . C5_83 C6_83 1.475(16) . C6_83 C7_83 1.419(17) . C7_83 C8_83 1.356(17) . C7_83 H7_83 0.9500 . C8_83 C9_83 1.388(18) . C8_83 H8_83 0.9500 . C9_83 C10_83 1.380(18) . C9_83 H9_83 0.9500 . C10_83 H10_83 0.9500 . N1_84 C5_84 1.330(16) . N1_84 C1_84 1.350(15) . N2_84 C10_84 1.350(15) . N2_84 C6_84 1.383(16) . C1_84 C2_84 1.366(17) . C1_84 H1_84 0.9500 . C2_84 C3_84 1.398(18) . C2_84 H2_84 0.9500 . C3_84 C4_84 1.337(17) . C3_84 H3_84 0.9500 . C4_84 C5_84 1.431(17) . C4_84 H4_84 0.9500 . C5_84 C6_84 1.487(15) . C6_84 C7_84 1.353(17) . C7_84 C8_84 1.443(16) . C7_84 H7_84 0.9500 . C8_84 C9_84 1.382(18) . C8_84 H8_84 0.9500 . C9_84 C10_84 1.359(18) . C9_84 H9_84 0.9500 . C10_84 H10_84 0.9500 . N1_85 C5_85 1.345(15) . N1_85 C1_85 1.380(16) . N2_85 C6_85 1.360(16) . N2_85 C10_85 1.362(17) . C1_85 C2_85 1.387(18) . C1_85 H1_85 0.9500 . C2_85 C3_85 1.372(19) . C2_85 H2_85 0.9500 . C3_85 C4_85 1.398(19) . C3_85 H3_85 0.9500 . C4_85 C5_85 1.347(17) . C4_85 H4_85 0.9500 . C5_85 C6_85 1.494(17) . C6_85 C7_85 1.420(18) . C7_85 C8_85 1.344(19) . C7_85 H7_85 0.9500 . C8_85 C9_85 1.36(2) . C8_85 H8_85 0.9500 . C9_85 C10_85 1.413(19) . C9_85 H9_85 0.9500 . C10_85 H10_85 0.9500 . N1_86 C1_86 1.343(16) . N1_86 C5_86 1.373(15) . N2_86 C6_86 1.325(15) . N2_86 C10_86 1.324(16) . C1_86 C2_86 1.414(19) . C1_86 H1_86 0.9500 . C2_86 C3_86 1.350(18) . C2_86 H2_86 0.9500 . C3_86 C4_86 1.378(18) . C3_86 H3_86 0.9500 . C4_86 C5_86 1.403(17) . C4_86 H4_86 0.9500 . C5_86 C6_86 1.492(18) . C6_86 C7_86 1.413(17) . C7_86 C8_86 1.40(2) . C7_86 H7_86 0.9500 . C8_86 C9_86 1.34(2) . C8_86 H8_86 0.9500 . C9_86 C10_86 1.405(19) . C9_86 H9_86 0.9500 . C10_86 H10_86 0.9500 . In9 N1_88 2.299(10) . In9 N2_87 2.341(10) . In9 N1_87 2.393(10) . In9 N2_88 2.420(10) . In9 In10 2.7593(14) . In9 In12 2.8083(14) . In10 N2_90 2.322(10) . In10 N1_90 2.326(10) . In10 In12 2.5965(12) . In10 In11 2.7662(14) . In11 N2_92 2.335(10) . In11 N2_91 2.353(10) . In11 N1_91 2.376(10) . In11 N1_92 2.380(10) . In11 In12 2.7856(14) . In12 N2_89 2.312(10) . In12 N1_89 2.360(10) . N1_87 C5_87 1.338(15) . N1_87 C1_87 1.346(16) . N2_87 C6_87 1.343(15) . N2_87 C10_87 1.350(16) . C1_87 C2_87 1.402(18) . C1_87 H1_87 0.9500 . C2_87 C3_87 1.314(18) . C2_87 H2_87 0.9500 . C3_87 C4_87 1.369(19) . C3_87 H3_87 0.9500 . C4_87 C5_87 1.408(17) . C4_87 H4_87 0.9500 . C5_87 C6_87 1.494(17) . C6_87 C7_87 1.379(17) . C7_87 C8_87 1.36(2) . C7_87 H7_87 0.9500 . C8_87 C9_87 1.38(2) . C8_87 H8_87 0.9500 . C9_87 C10_87 1.410(19) . C9_87 H9_87 0.9500 . C10_87 H10_87 0.9500 . N1_88 C5_88 1.354(15) . N1_88 C1_88 1.364(15) . N2_88 C6_88 1.326(16) . N2_88 C10_88 1.341(16) . C1_88 C2_88 1.355(17) . C1_88 H1_88 0.9500 . C2_88 C3_88 1.352(18) . C2_88 H2_88 0.9500 . C3_88 C4_88 1.416(19) . C3_88 H3_88 0.9500 . C4_88 C5_88 1.403(18) . C4_88 H4_88 0.9500 . C5_88 C6_88 1.494(17) . C6_88 C7_88 1.384(18) . C7_88 C8_88 1.37(2) . C7_88 H7_88 0.9500 . C8_88 C9_88 1.36(2) . C8_88 H8_88 0.9500 . C9_88 C10_88 1.396(18) . C9_88 H9_88 0.9500 . C10_88 H10_88 0.9500 . N1_89 C5_89 1.339(16) . N1_89 C1_89 1.345(16) . N2_89 C10_89 1.354(16) . N2_89 C6_89 1.393(16) . C1_89 C2_89 1.397(18) . C1_89 H1_89 0.9500 . C2_89 C3_89 1.37(2) . C2_89 H2_89 0.9500 . C3_89 C4_89 1.369(19) . C3_89 H3_89 0.9500 . C4_89 C5_89 1.403(18) . C4_89 H4_89 0.9500 . C5_89 C6_89 1.438(17) . C6_89 C7_89 1.391(17) . C7_89 C8_89 1.366(18) . C7_89 H7_89 0.9500 . C8_89 C9_89 1.424(19) . C8_89 H8_89 0.9500 . C9_89 C10_89 1.394(18) . C9_89 H9_89 0.9500 . C10_89 H10_89 0.9500 . N1_90 C1_90 1.346(15) . N1_90 C5_90 1.371(16) . N2_90 C10_90 1.341(16) . N2_90 C6_90 1.356(16) . C1_90 C2_90 1.423(18) . C1_90 H1_90 0.9500 . C2_90 C3_90 1.41(2) . C2_90 H2_90 0.9500 . C3_90 C4_90 1.300(18) . C3_90 H3_90 0.9500 . C4_90 C5_90 1.398(17) . C4_90 H4_90 0.9500 . C5_90 C6_90 1.469(17) . C6_90 C7_90 1.426(17) . C7_90 C8_90 1.350(18) . C7_90 H7_90 0.9500 . C8_90 C9_90 1.39(2) . C8_90 H8_90 0.9500 . C9_90 C10_90 1.378(19) . C9_90 H9_90 0.9500 . C10_90 H10_90 0.9500 . N1_91 C1_91 1.350(16) . N1_91 C5_91 1.387(16) . N2_91 C10_91 1.365(16) . N2_91 C6_91 1.366(16) . C1_91 C2_91 1.345(18) . C1_91 H1_91 0.9500 . C2_91 C3_91 1.374(19) . C2_91 H2_91 0.9500 . C3_91 C4_91 1.345(19) . C3_91 H3_91 0.9500 . C4_91 C5_91 1.378(18) . C4_91 H4_91 0.9500 . C5_91 C6_91 1.488(17) . C6_91 C7_91 1.367(18) . C7_91 C8_91 1.414(19) . C7_91 H7_91 0.9500 . C8_91 C9_91 1.347(19) . C8_91 H8_91 0.9500 . C9_91 C10_91 1.354(18) . C9_91 H9_91 0.9500 . C10_91 H10_91 0.9500 . N1_92 C5_92 1.359(15) . N1_92 C1_92 1.363(16) . N2_92 C10_92 1.301(16) . N2_92 C6_92 1.383(15) . C1_92 C2_92 1.351(18) . C1_92 H1_92 0.9500 . C2_92 C3_92 1.406(18) . C2_92 H2_92 0.9500 . C3_92 C4_92 1.36(2) . C3_92 H3_92 0.9500 . C4_92 C5_92 1.372(17) . C4_92 H4_92 0.9500 . C5_92 C6_92 1.463(18) . C6_92 C7_92 1.393(17) . C7_92 C8_92 1.389(19) . C7_92 H7_92 0.9500 . C8_92 C9_92 1.366(18) . C8_92 H8_92 0.9500 . C9_92 C10_92 1.400(18) . C9_92 H9_92 0.9500 . C10_92 H10_92 0.9500 . In13 N1_94 2.333(10) . In13 N2_93 2.334(10) . In13 N2_94 2.375(10) . In13 N1_93 2.405(10) . In13 In14 2.7523(13) . In13 In16 2.7980(13) . In14 N2_95 2.298(10) . In14 N1_95 2.394(10) . In14 In16 2.6069(12) . In14 In15 2.7444(13) . In15 N2_97 2.315(11) . In15 N1_98 2.326(11) . In15 N1_97 2.378(10) . In15 N2_98 2.403(10) . In15 In16 2.7887(14) . In16 N2_96 2.304(10) . In16 N1_96 2.350(10) . N1_93 C5_93 1.320(15) . N1_93 C1_93 1.348(16) . N2_93 C6_93 1.339(15) . N2_93 C10_93 1.344(15) . C1_93 C2_93 1.350(18) . C1_93 H1_93 0.9500 . C2_93 C3_93 1.357(19) . C2_93 H2_93 0.9500 . C3_93 C4_93 1.399(19) . C3_93 H3_93 0.9500 . C4_93 C5_93 1.428(17) . C4_93 H4_93 0.9500 . C5_93 C6_93 1.487(17) . C6_93 C7_93 1.409(17) . C7_93 C8_93 1.417(17) . C7_93 H7_93 0.9500 . C8_93 C9_93 1.373(17) . C8_93 H8_93 0.9500 . C9_93 C10_93 1.380(16) . C9_93 H9_93 0.9500 . C10_93 H10_93 0.9500 . N1_94 C5_94 1.325(15) . N1_94 C1_94 1.342(16) . N2_94 C6_94 1.318(15) . N2_94 C10_94 1.354(16) . C1_94 C2_94 1.398(19) . C1_94 H1_94 0.9500 . C2_94 C3_94 1.38(2) . C2_94 H2_94 0.9500 . C3_94 C4_94 1.375(19) . C3_94 H3_94 0.9500 . C4_94 C5_94 1.372(18) . C4_94 H4_94 0.9500 . C5_94 C6_94 1.530(17) . C6_94 C7_94 1.350(18) . C7_94 C8_94 1.40(2) . C7_94 H7_94 0.9500 . C8_94 C9_94 1.37(2) . C8_94 H8_94 0.9500 . C9_94 C10_94 1.397(19) . C9_94 H9_94 0.9500 . C10_94 H10_94 0.9500 . N1_95 C1_95 1.328(16) . N1_95 C5_95 1.355(15) . N2_95 C10_95 1.330(16) . N2_95 C6_95 1.358(16) . C1_95 C2_95 1.394(19) . C1_95 H1_95 0.9500 . C2_95 C3_95 1.372(19) . C2_95 H2_95 0.9500 . C3_95 C4_95 1.436(18) . C3_95 H3_95 0.9500 . C4_95 C5_95 1.413(17) . C4_95 H4_95 0.9500 . C5_95 C6_95 1.466(17) . C6_95 C7_95 1.402(18) . C7_95 C8_95 1.342(18) . C7_95 H7_95 0.9500 . C8_95 C9_95 1.386(18) . C8_95 H8_95 0.9500 . C9_95 C10_95 1.359(18) . C9_95 H9_95 0.9500 . C10_95 H10_95 0.9500 . N1_96 C1_96 1.341(15) . N1_96 C5_96 1.349(15) . N2_96 C10_96 1.321(16) . N2_96 C6_96 1.367(15) . C1_96 C2_96 1.398(18) . C1_96 H1_96 0.9500 . C2_96 C3_96 1.373(19) . C2_96 H2_96 0.9500 . C3_96 C4_96 1.373(18) . C3_96 H3_96 0.9500 . C4_96 C5_96 1.379(17) . C4_96 H4_96 0.9500 . C5_96 C6_96 1.507(17) . C6_96 C7_96 1.401(17) . C7_96 C8_96 1.367(19) . C7_96 H7_96 0.9500 . C8_96 C9_96 1.39(2) . C8_96 H8_96 0.9500 . C9_96 C10_96 1.39(2) . C9_96 H9_96 0.9500 . C10_96 H10_96 0.9500 . N1_97 C5_97 1.336(15) . N1_97 C1_97 1.407(18) . N2_97 C10_97 1.311(16) . N2_97 C6_97 1.345(15) . C1_97 C2_97 1.40(2) . C1_97 H1_97 0.9500 . C2_97 C3_97 1.35(2) . C2_97 H2_97 0.9500 . C3_97 C4_97 1.385(19) . C3_97 H3_97 0.9500 . C4_97 C5_97 1.401(17) . C4_97 H4_97 0.9500 . C5_97 C6_97 1.526(17) . C6_97 C7_97 1.407(18) . C7_97 C8_97 1.35(2) . C7_97 H7_97 0.9500 . C8_97 C9_97 1.36(2) . C8_97 H8_97 0.9500 . C9_97 C10_97 1.399(18) . C9_97 H9_97 0.9500 . C10_97 H10_97 0.9500 . N1_98 C5_98 1.333(16) . N1_98 C1_98 1.348(16) . N2_98 C10_98 1.300(16) . N2_98 C6_98 1.372(15) . C1_98 C2_98 1.39(2) . C1_98 H1_98 0.9500 . C2_98 C3_98 1.35(2) . C2_98 H2_98 0.9500 . C3_98 C4_98 1.39(2) . C3_98 H3_98 0.9500 . C4_98 C5_98 1.412(18) . C4_98 H4_98 0.9500 . C5_98 C6_98 1.488(17) . C6_98 C7_98 1.383(18) . C7_98 C8_98 1.39(2) . C7_98 H7_98 0.9500 . C8_98 C9_98 1.37(2) . C8_98 H8_98 0.9500 . C9_98 C10_98 1.407(19) . C9_98 H9_98 0.9500 . C10_98 H10_98 0.9500 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1_2 Al1 O1_1 C1_1 104(3) . . . . O1_4 Al1 O1_1 C1_1 -152(3) . . . . O1_3 Al1 O1_1 C1_1 -31(3) . . . . O1A Al1 O1_1 C1_1 77(3) . . . . Al1 O1_1 C1_1 C2_1 -5(3) . . . . Al1 O1_1 C1_1 C3_1 115(3) . . . . Al1 O1_1 C1_1 C4_1 -125(2) . . . . O1_1 C1_1 C2_1 F2_1 -162.4(11) . . . . C3_1 C1_1 C2_1 F2_1 78.8(12) . . . . C4_1 C1_1 C2_1 F2_1 -44.4(13) . . . . O1_1 C1_1 C2_1 F3_1 77.4(12) . . . . C3_1 C1_1 C2_1 F3_1 -41.3(12) . . . . C4_1 C1_1 C2_1 F3_1 -164.5(9) . . . . O1_1 C1_1 C2_1 F1_1 -40.8(13) . . . . C3_1 C1_1 C2_1 F1_1 -159.5(9) . . . . C4_1 C1_1 C2_1 F1_1 77.3(11) . . . . O1_1 C1_1 C3_1 F6_1 -164.4(10) . . . . C2_1 C1_1 C3_1 F6_1 -45.0(12) . . . . C4_1 C1_1 C3_1 F6_1 77.7(12) . . . . O1_1 C1_1 C3_1 F5_1 -44.3(13) . . . . C2_1 C1_1 C3_1 F5_1 75.2(12) . . . . C4_1 C1_1 C3_1 F5_1 -162.1(10) . . . . O1_1 C1_1 C3_1 F4_1 74.0(12) . . . . C2_1 C1_1 C3_1 F4_1 -166.6(10) . . . . C4_1 C1_1 C3_1 F4_1 -43.9(13) . . . . O1_1 C1_1 C4_1 F8_1 -162.8(11) . . . . C2_1 C1_1 C4_1 F8_1 78.1(12) . . . . C3_1 C1_1 C4_1 F8_1 -44.5(14) . . . . O1_1 C1_1 C4_1 F7_1 -46.3(13) . . . . C2_1 C1_1 C4_1 F7_1 -165.5(10) . . . . C3_1 C1_1 C4_1 F7_1 72.0(13) . . . . O1_1 C1_1 C4_1 F9_1 77.3(13) . . . . C2_1 C1_1 C4_1 F9_1 -41.8(13) . . . . C3_1 C1_1 C4_1 F9_1 -164.4(11) . . . . O1_1 Al1 O1A C1_2 104(3) . . . . O1_4 Al1 O1A C1_2 -21(3) . . . . O1_3 Al1 O1A C1_2 -143(3) . . . . O1_1 Al1 O1_2 C1_2 -51(4) . . . . O1_4 Al1 O1_2 C1_2 -165(4) . . . . O1_3 Al1 O1_2 C1_2 81(4) . . . . Al1 O1_2 C1_2 C4_2 81(4) . . . . Al1 O1_2 C1_2 C3_2 -53(5) . . . . Al1 O1_2 C1_2 C2_2 -168(4) . . . . Al1 O1A C1_2 C4_2 -74(3) . . . . Al1 O1A C1_2 C3_2 170(2) . . . . Al1 O1A C1_2 C2_2 54(3) . . . . O1_2 C1_2 C2_2 F2_2 173.8(15) . . . . O1A C1_2 C2_2 F2_2 154.2(14) . . . . C4_2 C1_2 C2_2 F2_2 -77.6(13) . . . . C3_2 C1_2 C2_2 F2_2 45.8(14) . . . . O1_2 C1_2 C2_2 F1_2 -63.4(16) . . . . O1A C1_2 C2_2 F1_2 -83.0(17) . . . . C4_2 C1_2 C2_2 F1_2 45.2(14) . . . . C3_2 C1_2 C2_2 F1_2 168.6(11) . . . . O1_2 C1_2 C2_2 F3_2 55.2(15) . . . . O1A C1_2 C2_2 F3_2 35.7(18) . . . . C4_2 C1_2 C2_2 F3_2 163.9(11) . . . . C3_2 C1_2 C2_2 F3_2 -72.7(13) . . . . O1_2 C1_2 C3_2 F4_2 60.1(19) . . . . O1A C1_2 C3_2 F4_2 43.1(16) . . . . C4_2 C1_2 C3_2 F4_2 -71.6(15) . . . . C2_2 C1_2 C3_2 F4_2 166.2(12) . . . . O1_2 C1_2 C3_2 F5_2 -62.8(19) . . . . O1A C1_2 C3_2 F5_2 -79.8(15) . . . . C4_2 C1_2 C3_2 F5_2 165.5(11) . . . . C2_2 C1_2 C3_2 F5_2 43.3(15) . . . . O1_2 C1_2 C3_2 F6_2 175.0(14) . . . . O1A C1_2 C3_2 F6_2 157.9(13) . . . . C4_2 C1_2 C3_2 F6_2 43.3(14) . . . . C2_2 C1_2 C3_2 F6_2 -79.0(13) . . . . O1_2 C1_2 C4_2 F7_2 -98.5(14) . . . . O1A C1_2 C4_2 F7_2 -63.6(14) . . . . C3_2 C1_2 C4_2 F7_2 41.6(14) . . . . C2_2 C1_2 C4_2 F7_2 163.7(11) . . . . O1_2 C1_2 C4_2 F8_2 141.0(13) . . . . O1A C1_2 C4_2 F8_2 175.9(12) . . . . C3_2 C1_2 C4_2 F8_2 -78.9(14) . . . . C2_2 C1_2 C4_2 F8_2 43.3(14) . . . . O1_2 C1_2 C4_2 F9_2 22.0(16) . . . . O1A C1_2 C4_2 F9_2 57.0(15) . . . . C3_2 C1_2 C4_2 F9_2 162.2(11) . . . . C2_2 C1_2 C4_2 F9_2 -75.7(14) . . . . O1_2 Al1 O1_3 C1_3 59(2) . . . . O1_1 Al1 O1_3 C1_3 -165(2) . . . . O1_4 Al1 O1_3 C1_3 -44(2) . . . . O1A Al1 O1_3 C1_3 83(2) . . . . Al1 O1_3 C1_3 C4_3 31(2) . . . . Al1 O1_3 C1_3 C2_3 150.1(18) . . . . Al1 O1_3 C1_3 C3_3 -91(2) . . . . O1_3 C1_3 C2_3 F3_3 73.2(12) . . . . C4_3 C1_3 C2_3 F3_3 -166.6(9) . . . . C3_3 C1_3 C2_3 F3_3 -47.5(12) . . . . O1_3 C1_3 C2_3 F1_3 -46.4(13) . . . . C4_3 C1_3 C2_3 F1_3 73.8(12) . . . . C3_3 C1_3 C2_3 F1_3 -167.1(10) . . . . O1_3 C1_3 C2_3 F2_3 -165.9(10) . . . . C4_3 C1_3 C2_3 F2_3 -45.7(13) . . . . C3_3 C1_3 C2_3 F2_3 73.5(12) . . . . O1_3 C1_3 C3_3 F5_3 -41.5(13) . . . . C4_3 C1_3 C3_3 F5_3 -163.7(9) . . . . C2_3 C1_3 C3_3 F5_3 77.2(11) . . . . O1_3 C1_3 C3_3 F4_3 78.1(12) . . . . C4_3 C1_3 C3_3 F4_3 -44.1(12) . . . . C2_3 C1_3 C3_3 F4_3 -163.2(10) . . . . O1_3 C1_3 C3_3 F6_3 -162.5(10) . . . . C4_3 C1_3 C3_3 F6_3 75.3(11) . . . . C2_3 C1_3 C3_3 F6_3 -43.8(12) . . . . O1_3 C1_3 C4_3 F9_3 70.8(12) . . . . C2_3 C1_3 C4_3 F9_3 -47.9(12) . . . . C3_3 C1_3 C4_3 F9_3 -166.6(9) . . . . O1_3 C1_3 C4_3 F7_3 -49.4(12) . . . . C2_3 C1_3 C4_3 F7_3 -168.1(9) . . . . C3_3 C1_3 C4_3 F7_3 73.2(11) . . . . O1_3 C1_3 C4_3 F8_3 -170.3(10) . . . . C2_3 C1_3 C4_3 F8_3 70.9(11) . . . . C3_3 C1_3 C4_3 F8_3 -47.7(11) . . . . O1_2 Al1 O1_4 C1_4 113(3) . . . . O1_1 Al1 O1_4 C1_4 -8(3) . . . . O1_3 Al1 O1_4 C1_4 -128(3) . . . . O1A Al1 O1_4 C1_4 116(3) . . . . Al1 O1_4 C1_4 C3_4 -174(2) . . . . Al1 O1_4 C1_4 C2_4 64(3) . . . . Al1 O1_4 C1_4 C4_4 -55(3) . . . . O1_4 C1_4 C2_4 F1_4 -78.6(12) . . . . C3_4 C1_4 C2_4 F1_4 160.8(10) . . . . C4_4 C1_4 C2_4 F1_4 42.0(12) . . . . O1_4 C1_4 C2_4 F3_4 42.7(14) . . . . C3_4 C1_4 C2_4 F3_4 -77.9(12) . . . . C4_4 C1_4 C2_4 F3_4 163.3(10) . . . . O1_4 C1_4 C2_4 F2_4 163.0(10) . . . . C3_4 C1_4 C2_4 F2_4 42.4(12) . . . . C4_4 C1_4 C2_4 F2_4 -76.4(11) . . . . O1_4 C1_4 C3_4 F4_4 39.4(13) . . . . C2_4 C1_4 C3_4 F4_4 162.6(9) . . . . C4_4 C1_4 C3_4 F4_4 -79.9(11) . . . . O1_4 C1_4 C3_4 F6_4 162.6(10) . . . . C2_4 C1_4 C3_4 F6_4 -74.1(12) . . . . C4_4 C1_4 C3_4 F6_4 43.4(12) . . . . O1_4 C1_4 C3_4 F5_4 -76.4(11) . . . . C2_4 C1_4 C3_4 F5_4 46.8(12) . . . . C4_4 C1_4 C3_4 F5_4 164.3(9) . . . . O1_4 C1_4 C4_4 F9_4 41.1(12) . . . . C3_4 C1_4 C4_4 F9_4 159.2(9) . . . . C2_4 C1_4 C4_4 F9_4 -81.2(10) . . . . O1_4 C1_4 C4_4 F8_4 162.4(10) . . . . C3_4 C1_4 C4_4 F8_4 -79.5(11) . . . . C2_4 C1_4 C4_4 F8_4 40.1(12) . . . . O1_4 C1_4 C4_4 F7_4 -77.4(12) . . . . C3_4 C1_4 C4_4 F7_4 40.8(12) . . . . C2_4 C1_4 C4_4 F7_4 160.4(9) . . . . O1_49 Al2 O1_5 C1_5 80(3) . . . . O1_8 Al2 O1_5 C1_5 -163(3) . . . . O1_7 Al2 O1_5 C1_5 -48(4) . . . . Al2 O1_5 C1_5 C4_5 -174(3) . . . . Al2 O1_5 C1_5 C3_5 -50(4) . . . . Al2 O1_5 C1_5 C2_5 70(4) . . . . O1_5 C1_5 C2_5 F2_5 160.4(15) . . . . C4_5 C1_5 C2_5 F2_5 40.4(16) . . . . C3_5 C1_5 C2_5 F2_5 -77.3(15) . . . . O1_5 C1_5 C2_5 F3_5 -79.2(17) . . . . C4_5 C1_5 C2_5 F3_5 160.8(13) . . . . C3_5 C1_5 C2_5 F3_5 43.1(15) . . . . O1_5 C1_5 C2_5 F1_5 38.7(17) . . . . C4_5 C1_5 C2_5 F1_5 -81.3(14) . . . . C3_5 C1_5 C2_5 F1_5 161.0(12) . . . . O1_5 C1_5 C3_5 F4_5 -77.9(17) . . . . C4_5 C1_5 C3_5 F4_5 47.1(16) . . . . C2_5 C1_5 C3_5 F4_5 162.0(12) . . . . O1_5 C1_5 C3_5 F6_5 159.0(15) . . . . C4_5 C1_5 C3_5 F6_5 -76.0(16) . . . . C2_5 C1_5 C3_5 F6_5 38.9(16) . . . . O1_5 C1_5 C3_5 F5_5 42.3(18) . . . . C4_5 C1_5 C3_5 F5_5 167.3(13) . . . . C2_5 C1_5 C3_5 F5_5 -77.8(14) . . . . O1_5 C1_5 C4_5 F7_5 45.6(18) . . . . C3_5 C1_5 C4_5 F7_5 -80.1(16) . . . . C2_5 C1_5 C4_5 F7_5 164.0(13) . . . . O1_5 C1_5 C4_5 F9_5 -73.1(18) . . . . C3_5 C1_5 C4_5 F9_5 161.2(13) . . . . C2_5 C1_5 C4_5 F9_5 45.3(16) . . . . O1_5 C1_5 C4_5 F8_5 167.3(16) . . . . C3_5 C1_5 C4_5 F8_5 41.6(17) . . . . C2_5 C1_5 C4_5 F8_5 -74.3(16) . . . . O1_9 Al2 O1_23 C1_23 -93(5) . . . . O1_22 Al2 O1_23 C1_23 143(5) . . . . Al2 O1_23 C1_23 C4_23 67(6) . . . . Al2 O1_23 C1_23 C3_23 -54(6) . . . . Al2 O1_23 C1_23 C2_23 -173(5) . . . . O1_23 C1_23 C2_23 F1_23 -38(2) . . . . C4_23 C1_23 C2_23 F1_23 84(2) . . . . C3_23 C1_23 C2_23 F1_23 -157.8(17) . . . . O1_23 C1_23 C2_23 F2_23 -158(2) . . . . C4_23 C1_23 C2_23 F2_23 -37(2) . . . . C3_23 C1_23 C2_23 F2_23 81(2) . . . . O1_23 C1_23 C2_23 F3_23 82(2) . . . . C4_23 C1_23 C2_23 F3_23 -156.7(18) . . . . C3_23 C1_23 C2_23 F3_23 -38(2) . . . . O1_23 C1_23 C3_23 F6_23 -159(2) . . . . C4_23 C1_23 C3_23 F6_23 78.1(19) . . . . C2_23 C1_23 C3_23 F6_23 -40(2) . . . . O1_23 C1_23 C3_23 F4_23 85(2) . . . . C4_23 C1_23 C3_23 F4_23 -38.4(19) . . . . C2_23 C1_23 C3_23 F4_23 -156.6(16) . . . . O1_23 C1_23 C3_23 F5_23 -34(2) . . . . C4_23 C1_23 C3_23 F5_23 -157.3(17) . . . . C2_23 C1_23 C3_23 F5_23 84.5(19) . . . . O1_23 C1_23 C4_23 F7_23 -49(3) . . . . C3_23 C1_23 C4_23 F7_23 73(2) . . . . C2_23 C1_23 C4_23 F7_23 -169(2) . . . . O1_23 C1_23 C4_23 F9_23 74(2) . . . . C3_23 C1_23 C4_23 F9_23 -163.5(17) . . . . C2_23 C1_23 C4_23 F9_23 -46(2) . . . . O1_23 C1_23 C4_23 F8_23 -169(2) . . . . C3_23 C1_23 C4_23 F8_23 -47(2) . . . . C2_23 C1_23 C4_23 F8_23 71(2) . . . . O1_49 C1_49 C2_49 F1_49 -45.9(16) . . . . C3_49 C1_49 C2_49 F1_49 -166.5(13) . . . . C4_49 C1_49 C2_49 F1_49 74.7(15) . . . . O1_49 C1_49 C2_49 F3_49 78.9(18) . . . . C3_49 C1_49 C2_49 F3_49 -41.7(17) . . . . C4_49 C1_49 C2_49 F3_49 -160.5(15) . . . . O1_49 C1_49 C2_49 F2_49 -158.6(12) . . . . C3_49 C1_49 C2_49 F2_49 80.9(13) . . . . C4_49 C1_49 C2_49 F2_49 -37.9(15) . . . . O1_49 C1_49 C3_49 F6_49 -166.8(13) . . . . C2_49 C1_49 C3_49 F6_49 -43.7(16) . . . . C4_49 C1_49 C3_49 F6_49 75.3(15) . . . . O1_49 C1_49 C3_49 F4_49 74.5(15) . . . . C2_49 C1_49 C3_49 F4_49 -162.4(13) . . . . C4_49 C1_49 C3_49 F4_49 -43.4(14) . . . . O1_49 C1_49 C3_49 F5_49 -43.3(15) . . . . C2_49 C1_49 C3_49 F5_49 79.8(13) . . . . C4_49 C1_49 C3_49 F5_49 -161.2(11) . . . . O1_49 C1_49 C4_49 F7_49 -41.3(15) . . . . C2_49 C1_49 C4_49 F7_49 -165.3(12) . . . . C3_49 C1_49 C4_49 F7_49 77.6(13) . . . . O1_49 C1_49 C4_49 F8_49 -168.7(13) . . . . C2_49 C1_49 C4_49 F8_49 67.3(15) . . . . C3_49 C1_49 C4_49 F8_49 -49.7(15) . . . . O1_49 C1_49 C4_49 F9_49 73.9(14) . . . . C2_49 C1_49 C4_49 F9_49 -50.1(14) . . . . C3_49 C1_49 C4_49 F9_49 -167.1(10) . . . . O1_49 Al2 O1_7 C1_7 37(3) . . . . O1_8 Al2 O1_7 C1_7 -83(3) . . . . O1_5 Al2 O1_7 C1_7 161(3) . . . . Al2 O1_7 C1_7 C4_7 -66(3) . . . . Al2 O1_7 C1_7 C2_7 66(3) . . . . Al2 O1_7 C1_7 C3_7 179(2) . . . . O1_7 C1_7 C2_7 F2_7 166.6(17) . . . . C4_7 C1_7 C2_7 F2_7 -59.5(19) . . . . C3_7 C1_7 C2_7 F2_7 49.6(18) . . . . O1_7 C1_7 C2_7 F1_7 -69(2) . . . . C4_7 C1_7 C2_7 F1_7 65(2) . . . . C3_7 C1_7 C2_7 F1_7 174.4(17) . . . . O1_7 C1_7 C2_7 F3_7 53.4(19) . . . . C4_7 C1_7 C2_7 F3_7 -172.7(15) . . . . C3_7 C1_7 C2_7 F3_7 -63.6(17) . . . . O1_7 C1_7 C3_7 F5_7 -42(2) . . . . C4_7 C1_7 C3_7 F5_7 -167.4(16) . . . . C2_7 C1_7 C3_7 F5_7 74.5(18) . . . . O1_7 C1_7 C3_7 F6_7 -161.2(16) . . . . C4_7 C1_7 C3_7 F6_7 73.2(16) . . . . C2_7 C1_7 C3_7 F6_7 -44.8(17) . . . . O1_7 C1_7 C3_7 F4_7 63.3(19) . . . . C4_7 C1_7 C3_7 F4_7 -62.2(17) . . . . C2_7 C1_7 C3_7 F4_7 179.7(16) . . . . O1_7 C1_7 C4_7 F9_7 115(2) . . . . C2_7 C1_7 C4_7 F9_7 -14(2) . . . . C3_7 C1_7 C4_7 F9_7 -124.7(17) . . . . O1_7 C1_7 C4_7 F8_7 -132(2) . . . . C2_7 C1_7 C4_7 F8_7 98(2) . . . . C3_7 C1_7 C4_7 F8_7 -12(2) . . . . O1_7 C1_7 C4_7 F7_7 -16(2) . . . . C2_7 C1_7 C4_7 F7_7 -145.1(16) . . . . C3_7 C1_7 C4_7 F7_7 104.3(17) . . . . O1_49 Al2 O1_8 C1_8 151(4) . . . . O1_5 Al2 O1_8 C1_8 31(4) . . . . O1_7 Al2 O1_8 C1_8 -81(4) . . . . Al2 O1_8 C1_8 C2_8 177(3) . . . . Al2 O1_8 C1_8 C4_8 -63(4) . . . . Al2 O1_8 C1_8 C3_8 56(4) . . . . O1_8 C1_8 C2_8 F3_8 -46(2) . . . . C4_8 C1_8 C2_8 F3_8 -165.0(16) . . . . C3_8 C1_8 C2_8 F3_8 74.2(18) . . . . O1_8 C1_8 C2_8 F1_8 74.9(18) . . . . C4_8 C1_8 C2_8 F1_8 -44.1(18) . . . . C3_8 C1_8 C2_8 F1_8 -164.9(14) . . . . O1_8 C1_8 C2_8 F2_8 -166.1(17) . . . . C4_8 C1_8 C2_8 F2_8 74.9(18) . . . . C3_8 C1_8 C2_8 F2_8 -45.9(19) . . . . O1_8 C1_8 C3_8 F6_8 -163.1(16) . . . . C2_8 C1_8 C3_8 F6_8 76.9(16) . . . . C4_8 C1_8 C3_8 F6_8 -44.4(16) . . . . O1_8 C1_8 C3_8 F4_8 -44.9(18) . . . . C2_8 C1_8 C3_8 F4_8 -164.9(14) . . . . C4_8 C1_8 C3_8 F4_8 73.8(15) . . . . O1_8 C1_8 C3_8 F5_8 74.3(17) . . . . C2_8 C1_8 C3_8 F5_8 -45.7(17) . . . . C4_8 C1_8 C3_8 F5_8 -167.0(13) . . . . O1_8 C1_8 C4_8 F8_8 -166.1(16) . . . . C2_8 C1_8 C4_8 F8_8 -46.7(18) . . . . C3_8 C1_8 C4_8 F8_8 74.7(16) . . . . O1_8 C1_8 C4_8 F7_8 76.7(19) . . . . C2_8 C1_8 C4_8 F7_8 -163.9(15) . . . . C3_8 C1_8 C4_8 F7_8 -42.5(17) . . . . O1_8 C1_8 C4_8 F9_8 -43.9(18) . . . . C2_8 C1_8 C4_8 F9_8 75.5(16) . . . . C3_8 C1_8 C4_8 F9_8 -163.1(13) . . . . O1_9 Al2 O1_22 C1_22 -167(4) . . . . O1_23 Al2 O1_22 C1_22 -44(5) . . . . Al2 O1_22 C1_22 C2_22 180(4) . . . . Al2 O1_22 C1_22 C4_22 61(5) . . . . Al2 O1_22 C1_22 C3_22 -60(5) . . . . O1_22 C1_22 C2_22 F3_22 55(2) . . . . C4_22 C1_22 C2_22 F3_22 175.3(19) . . . . C3_22 C1_22 C2_22 F3_22 -66(2) . . . . O1_22 C1_22 C2_22 F1_22 -67(2) . . . . C4_22 C1_22 C2_22 F1_22 53(2) . . . . C3_22 C1_22 C2_22 F1_22 171.5(17) . . . . O1_22 C1_22 C2_22 F2_22 174(2) . . . . C4_22 C1_22 C2_22 F2_22 -65(2) . . . . C3_22 C1_22 C2_22 F2_22 53(2) . . . . O1_22 C1_22 C3_22 F4_22 48(2) . . . . C2_22 C1_22 C3_22 F4_22 170.5(16) . . . . C4_22 C1_22 C3_22 F4_22 -72.4(18) . . . . O1_22 C1_22 C3_22 F6_22 164.0(19) . . . . C2_22 C1_22 C3_22 F6_22 -73.7(19) . . . . C4_22 C1_22 C3_22 F6_22 43.4(19) . . . . O1_22 C1_22 C3_22 F5_22 -70(2) . . . . C2_22 C1_22 C3_22 F5_22 52.8(19) . . . . C4_22 C1_22 C3_22 F5_22 169.8(16) . . . . O1_22 C1_22 C4_22 F8_22 168.7(19) . . . . C2_22 C1_22 C4_22 F8_22 47.2(19) . . . . C3_22 C1_22 C4_22 F8_22 -70.4(18) . . . . O1_22 C1_22 C4_22 F7_22 -74(2) . . . . C2_22 C1_22 C4_22 F7_22 164.1(18) . . . . C3_22 C1_22 C4_22 F7_22 46(2) . . . . O1_22 C1_22 C4_22 F9_22 48(2) . . . . C2_22 C1_22 C4_22 F9_22 -73.1(19) . . . . C3_22 C1_22 C4_22 F9_22 169.3(16) . . . . O1_23 Al2 O1_9 C1_9 -93(4) . . . . O1_22 Al2 O1_9 C1_9 32(4) . . . . Al2 O1_9 C1_9 C4_9 27(4) . . . . Al2 O1_9 C1_9 C2_9 149(3) . . . . Al2 O1_9 C1_9 C3_9 -94(4) . . . . O1_9 C1_9 C2_9 F3_9 39(2) . . . . C4_9 C1_9 C2_9 F3_9 161.6(17) . . . . C3_9 C1_9 C2_9 F3_9 -68.2(19) . . . . O1_9 C1_9 C2_9 F1_9 -79(2) . . . . C4_9 C1_9 C2_9 F1_9 44(2) . . . . C3_9 C1_9 C2_9 F1_9 174.1(16) . . . . O1_9 C1_9 C2_9 F2_9 160.6(16) . . . . C4_9 C1_9 C2_9 F2_9 -76.5(17) . . . . C3_9 C1_9 C2_9 F2_9 53.7(17) . . . . O1_9 C1_9 C3_9 F6_9 178.7(17) . . . . C4_9 C1_9 C3_9 F6_9 60(2) . . . . C2_9 C1_9 C3_9 F6_9 -69(2) . . . . O1_9 C1_9 C3_9 F5_9 -55.6(16) . . . . C4_9 C1_9 C3_9 F5_9 -174.4(15) . . . . C2_9 C1_9 C3_9 F5_9 57.0(18) . . . . O1_9 C1_9 C3_9 F4_9 54.7(18) . . . . C4_9 C1_9 C3_9 F4_9 -64.2(19) . . . . C2_9 C1_9 C3_9 F4_9 167.3(16) . . . . O1_9 C1_9 C4_9 F8_9 135.4(19) . . . . C2_9 C1_9 C4_9 F8_9 15(2) . . . . C3_9 C1_9 C4_9 F8_9 -113.7(18) . . . . O1_9 C1_9 C4_9 F7_9 -111.4(19) . . . . C2_9 C1_9 C4_9 F7_9 128.5(17) . . . . C3_9 C1_9 C4_9 F7_9 0(2) . . . . O1_9 C1_9 C4_9 F9_9 27(2) . . . . C2_9 C1_9 C4_9 F9_9 -92.9(18) . . . . C3_9 C1_9 C4_9 F9_9 138.1(16) . . . . O1_11 Al3 O1_10 C1_10 145(3) . . . . O1_13 Al3 O1_10 C1_10 25(3) . . . . O1_12 Al3 O1_10 C1_10 -94(3) . . . . Al3 O1_10 C1_10 C2_10 74(3) . . . . Al3 O1_10 C1_10 C3_10 -62(3) . . . . Al3 O1_10 C1_10 C4_10 -173(3) . . . . O1_10 C1_10 C2_10 F3_10 -42.5(19) . . . . C3_10 C1_10 C2_10 F3_10 78.4(19) . . . . C4_10 C1_10 C2_10 F3_10 -159.6(14) . . . . O1_10 C1_10 C2_10 F2_10 -170.7(16) . . . . C3_10 C1_10 C2_10 F2_10 -50(2) . . . . C4_10 C1_10 C2_10 F2_10 72.2(19) . . . . O1_10 C1_10 C2_10 F1_10 70.4(16) . . . . C3_10 C1_10 C2_10 F1_10 -168.7(14) . . . . C4_10 C1_10 C2_10 F1_10 -46.7(16) . . . . O1_10 C1_10 C3_10 F5_10 112.0(16) . . . . C2_10 C1_10 C3_10 F5_10 -11(2) . . . . C4_10 C1_10 C3_10 F5_10 -132.7(14) . . . . O1_10 C1_10 C3_10 F6_10 -124.0(16) . . . . C2_10 C1_10 C3_10 F6_10 112.6(17) . . . . C4_10 C1_10 C3_10 F6_10 -8.7(18) . . . . O1_10 C1_10 C3_10 F4_10 -4.8(19) . . . . C2_10 C1_10 C3_10 F4_10 -128.2(16) . . . . C4_10 C1_10 C3_10 F4_10 110.5(16) . . . . O1_10 C1_10 C4_10 F9_10 -30.1(18) . . . . C2_10 C1_10 C4_10 F9_10 84.9(16) . . . . C3_10 C1_10 C4_10 F9_10 -139.1(15) . . . . O1_10 C1_10 C4_10 F8_10 -152.7(16) . . . . C2_10 C1_10 C4_10 F8_10 -37.7(18) . . . . C3_10 C1_10 C4_10 F8_10 98.3(16) . . . . O1_10 C1_10 C4_10 F7_10 84.8(17) . . . . C2_10 C1_10 C4_10 F7_10 -160.2(14) . . . . C3_10 C1_10 C4_10 F7_10 -24.2(16) . . . . O1_13 Al3 O1_25 C1_25 -96(4) . . . . O1_42 Al3 O1_25 C1_25 143(4) . . . . O1_24 Al3 O1_25 C1_25 25(5) . . . . Al3 O1_25 C1_25 C2_25 -42(5) . . . . Al3 O1_25 C1_25 C4_25 -165(4) . . . . Al3 O1_25 C1_25 C3_25 94(4) . . . . O1_25 C1_25 C2_25 F2_25 -165.1(17) . . . . C4_25 C1_25 C2_25 F2_25 -41.1(19) . . . . C3_25 C1_25 C2_25 F2_25 66.2(19) . . . . O1_25 C1_25 C2_25 F3_25 67(2) . . . . C4_25 C1_25 C2_25 F3_25 -168.8(14) . . . . C3_25 C1_25 C2_25 F3_25 -61.5(19) . . . . O1_25 C1_25 C2_25 F1_25 -50.8(19) . . . . C4_25 C1_25 C2_25 F1_25 73.1(16) . . . . C3_25 C1_25 C2_25 F1_25 -179.6(13) . . . . O1_25 C1_25 C3_25 F5_25 -75.3(18) . . . . C2_25 C1_25 C3_25 F5_25 52.6(18) . . . . C4_25 C1_25 C3_25 F5_25 169.7(14) . . . . O1_25 C1_25 C3_25 F4_25 42.6(19) . . . . C2_25 C1_25 C3_25 F4_25 170.4(14) . . . . C4_25 C1_25 C3_25 F4_25 -72.5(15) . . . . O1_25 C1_25 C3_25 F6_25 165.9(16) . . . . C2_25 C1_25 C3_25 F6_25 -66.3(19) . . . . C4_25 C1_25 C3_25 F6_25 50.9(16) . . . . F5_25 C3_25 F6_25 F8_25 -145.1(15) . . . . F4_25 C3_25 F6_25 F8_25 97.8(15) . . . . C1_25 C3_25 F6_25 F8_25 -28.7(16) . . . . O1_25 C1_25 C4_25 F9_25 76.8(19) . . . . C2_25 C1_25 C4_25 F9_25 -44.2(19) . . . . C3_25 C1_25 C4_25 F9_25 -170.7(15) . . . . O1_25 C1_25 C4_25 F8_25 -161.3(15) . . . . C2_25 C1_25 C4_25 F8_25 77.7(16) . . . . C3_25 C1_25 C4_25 F8_25 -48.7(14) . . . . O1_25 C1_25 C4_25 F7_25 -48.8(17) . . . . C2_25 C1_25 C4_25 F7_25 -169.8(14) . . . . C3_25 C1_25 C4_25 F7_25 63.7(14) . . . . F9_25 C4_25 F8_25 F6_25 158.5(15) . . . . F7_25 C4_25 F8_25 F6_25 -73.0(17) . . . . C1_25 C4_25 F8_25 F6_25 37.1(16) . . . . C3_25 F6_25 F8_25 C4_25 -6.6(17) . . . . O1_13 Al3 O1_11 C1_11 65(3) . . . . O1_12 Al3 O1_11 C1_11 -180(3) . . . . O1_10 Al3 O1_11 C1_11 -61(3) . . . . Al3 O1_11 C1_11 C3_11 -153(2) . . . . Al3 O1_11 C1_11 C2_11 85(3) . . . . Al3 O1_11 C1_11 C4_11 -34(3) . . . . O1_11 C1_11 C2_11 F2_11 163.3(14) . . . . C3_11 C1_11 C2_11 F2_11 46.9(16) . . . . C4_11 C1_11 C2_11 F2_11 -78.0(14) . . . . O1_11 C1_11 C2_11 F1_11 -77.6(16) . . . . C3_11 C1_11 C2_11 F1_11 166.0(13) . . . . C4_11 C1_11 C2_11 F1_11 41.1(16) . . . . O1_11 C1_11 C2_11 F3_11 42.3(17) . . . . C3_11 C1_11 C2_11 F3_11 -74.1(16) . . . . C4_11 C1_11 C2_11 F3_11 161.0(13) . . . . O1_11 C1_11 C3_11 F4_11 44.3(17) . . . . C2_11 C1_11 C3_11 F4_11 161.3(13) . . . . C4_11 C1_11 C3_11 F4_11 -73.9(15) . . . . O1_11 C1_11 C3_11 F6_11 163.5(15) . . . . C2_11 C1_11 C3_11 F6_11 -79.5(16) . . . . C4_11 C1_11 C3_11 F6_11 45.3(16) . . . . O1_11 C1_11 C3_11 F5_11 -73.4(16) . . . . C2_11 C1_11 C3_11 F5_11 43.7(17) . . . . C4_11 C1_11 C3_11 F5_11 168.4(13) . . . . O1_11 C1_11 C4_11 F8_11 164.8(14) . . . . C3_11 C1_11 C4_11 F8_11 -79.0(15) . . . . C2_11 C1_11 C4_11 F8_11 47.5(16) . . . . O1_11 C1_11 C4_11 F7_11 -75.1(16) . . . . C3_11 C1_11 C4_11 F7_11 41.1(17) . . . . C2_11 C1_11 C4_11 F7_11 167.6(12) . . . . O1_11 C1_11 C4_11 F9_11 45.1(17) . . . . C3_11 C1_11 C4_11 F9_11 161.2(13) . . . . C2_11 C1_11 C4_11 F9_11 -72.2(15) . . . . O1_25 Al3 O1_24 C1_24 -144(3) . . . . O1_13 Al3 O1_24 C1_24 -27(4) . . . . O1_42 Al3 O1_24 C1_24 91(3) . . . . Al3 O1_24 C1_24 C4_24 -33(4) . . . . Al3 O1_24 C1_24 C3_24 -155(3) . . . . Al3 O1_24 C1_24 C2_24 87(3) . . . . O1_24 C1_24 C2_24 F1_24 -41.9(18) . . . . C4_24 C1_24 C2_24 F1_24 82.4(15) . . . . C3_24 C1_24 C2_24 F1_24 -163.3(14) . . . . O1_24 C1_24 C2_24 F3_24 75.8(17) . . . . C4_24 C1_24 C2_24 F3_24 -159.9(13) . . . . C3_24 C1_24 C2_24 F3_24 -45.6(16) . . . . O1_24 C1_24 C2_24 F2_24 -162.5(16) . . . . C4_24 C1_24 C2_24 F2_24 -38.2(16) . . . . C3_24 C1_24 C2_24 F2_24 76.1(16) . . . . O1_24 C1_24 C3_24 F5_24 -38.2(19) . . . . C4_24 C1_24 C3_24 F5_24 -164.1(14) . . . . C2_24 C1_24 C3_24 F5_24 82.5(16) . . . . O1_24 C1_24 C3_24 F4_24 78.2(18) . . . . C4_24 C1_24 C3_24 F4_24 -47.7(16) . . . . C2_24 C1_24 C3_24 F4_24 -161.1(13) . . . . O1_24 C1_24 C3_24 F6_24 -161.6(16) . . . . C4_24 C1_24 C3_24 F6_24 72.5(16) . . . . C2_24 C1_24 C3_24 F6_24 -40.9(16) . . . . O1_24 C1_24 C4_24 F7_24 -42.4(19) . . . . C3_24 C1_24 C4_24 F7_24 82.0(15) . . . . C2_24 C1_24 C4_24 F7_24 -164.4(13) . . . . O1_24 C1_24 C4_24 F8_24 -161.8(16) . . . . C3_24 C1_24 C4_24 F8_24 -37.4(17) . . . . C2_24 C1_24 C4_24 F8_24 76.2(16) . . . . O1_24 C1_24 C4_24 F9_24 76.1(19) . . . . C3_24 C1_24 C4_24 F9_24 -159.5(13) . . . . C2_24 C1_24 C4_24 F9_24 -45.9(16) . . . . O1_25 Al3 O1_42 C1_42 -33(4) . . . . O1_13 Al3 O1_42 C1_42 -150(3) . . . . O1_24 Al3 O1_42 C1_42 89(3) . . . . Al3 O1_42 C1_42 C3_42 15(4) . . . . Al3 O1_42 C1_42 C4_42 136(3) . . . . Al3 O1_42 C1_42 C2_42 -108(3) . . . . O1_42 C1_42 C2_42 F3_42 68(2) . . . . C3_42 C1_42 C2_42 F3_42 -57.0(18) . . . . C4_42 C1_42 C2_42 F3_42 -173.0(15) . . . . O1_42 C1_42 C2_42 F2_42 -170.4(18) . . . . C3_42 C1_42 C2_42 F2_42 64.2(19) . . . . C4_42 C1_42 C2_42 F2_42 -51.8(19) . . . . O1_42 C1_42 C2_42 F1_42 -49(2) . . . . C3_42 C1_42 C2_42 F1_42 -174.6(15) . . . . C4_42 C1_42 C2_42 F1_42 69.4(17) . . . . O1_42 C1_42 C3_42 F6_42 -169.8(18) . . . . C4_42 C1_42 C3_42 F6_42 69.2(19) . . . . C2_42 C1_42 C3_42 F6_42 -44.2(19) . . . . O1_42 C1_42 C3_42 F5_42 -51(2) . . . . C4_42 C1_42 C3_42 F5_42 -171.9(17) . . . . C2_42 C1_42 C3_42 F5_42 74.8(19) . . . . O1_42 C1_42 C3_42 F4_42 67(2) . . . . C4_42 C1_42 C3_42 F4_42 -54.0(18) . . . . C2_42 C1_42 C3_42 F4_42 -167.3(15) . . . . O1_42 C1_42 C4_42 F7_42 -73(2) . . . . C3_42 C1_42 C4_42 F7_42 49.6(18) . . . . C2_42 C1_42 C4_42 F7_42 166.2(16) . . . . O1_42 C1_42 C4_42 F9_42 48(2) . . . . C3_42 C1_42 C4_42 F9_42 171.0(16) . . . . C2_42 C1_42 C4_42 F9_42 -72.4(19) . . . . O1_42 C1_42 C4_42 F8_42 168.6(17) . . . . C3_42 C1_42 C4_42 F8_42 -68.7(17) . . . . C2_42 C1_42 C4_42 F8_42 47.8(17) . . . . O1_11 Al3 O1_12 C1_12 31(3) . . . . O1_13 Al3 O1_12 C1_12 147(2) . . . . O1_10 Al3 O1_12 C1_12 -87(2) . . . . Al3 O1_12 C1_12 C2_12 71(3) . . . . Al3 O1_12 C1_12 C3_12 -169(2) . . . . Al3 O1_12 C1_12 C4_12 -50(3) . . . . O1_12 C1_12 C2_12 F2_12 -166.7(14) . . . . C3_12 C1_12 C2_12 F2_12 77.2(15) . . . . C4_12 C1_12 C2_12 F2_12 -46.7(16) . . . . O1_12 C1_12 C2_12 F1_12 -46.5(18) . . . . C3_12 C1_12 C2_12 F1_12 -162.5(14) . . . . C4_12 C1_12 C2_12 F1_12 73.6(16) . . . . O1_12 C1_12 C2_12 F3_12 74.3(16) . . . . C3_12 C1_12 C2_12 F3_12 -41.8(16) . . . . C4_12 C1_12 C2_12 F3_12 -165.7(12) . . . . O1_12 C1_12 C3_12 F4_12 92.8(15) . . . . C2_12 C1_12 C3_12 F4_12 -147.6(13) . . . . C4_12 C1_12 C3_12 F4_12 -24.1(16) . . . . O1_12 C1_12 C3_12 F6_12 -146.0(15) . . . . C2_12 C1_12 C3_12 F6_12 -26.4(18) . . . . C4_12 C1_12 C3_12 F6_12 97.1(15) . . . . O1_12 C1_12 C3_12 F5_12 -24.4(16) . . . . C2_12 C1_12 C3_12 F5_12 95.3(15) . . . . C4_12 C1_12 C3_12 F5_12 -141.2(13) . . . . O1_12 C1_12 C4_12 F7_12 -40.8(16) . . . . C2_12 C1_12 C4_12 F7_12 -162.3(12) . . . . C3_12 C1_12 C4_12 F7_12 74.0(15) . . . . O1_12 C1_12 C4_12 F9_12 81.6(16) . . . . C2_12 C1_12 C4_12 F9_12 -40.0(16) . . . . C3_12 C1_12 C4_12 F9_12 -163.7(13) . . . . O1_12 C1_12 C4_12 F8_12 -159.7(14) . . . . C2_12 C1_12 C4_12 F8_12 78.8(15) . . . . C3_12 C1_12 C4_12 F8_12 -44.9(16) . . . . O1_11 Al3 O1_13 C1_13 123(3) . . . . O1_25 Al3 O1_13 C1_13 -105(3) . . . . O1_12 Al3 O1_13 C1_13 4(3) . . . . O1_10 Al3 O1_13 C1_13 -116(3) . . . . O1_42 Al3 O1_13 C1_13 20(3) . . . . O1_24 Al3 O1_13 C1_13 135(2) . . . . Al3 O1_13 C1_13 C2_13 -57(3) . . . . Al3 O1_13 C1_13 C4_13 -179(2) . . . . Al3 O1_13 C1_13 C3_13 62(3) . . . . O1_13 C1_13 C2_13 F3_13 75.6(13) . . . . C4_13 C1_13 C2_13 F3_13 -163.0(10) . . . . C3_13 C1_13 C2_13 F3_13 -44.4(12) . . . . O1_13 C1_13 C2_13 F1_13 -41.9(13) . . . . C4_13 C1_13 C2_13 F1_13 79.6(11) . . . . C3_13 C1_13 C2_13 F1_13 -161.8(9) . . . . O1_13 C1_13 C2_13 F2_13 -160.8(11) . . . . C4_13 C1_13 C2_13 F2_13 -39.3(14) . . . . C3_13 C1_13 C2_13 F2_13 79.2(12) . . . . O1_13 C1_13 C3_13 F6_13 -164.7(10) . . . . C2_13 C1_13 C3_13 F6_13 -43.3(12) . . . . C4_13 C1_13 C3_13 F6_13 75.6(12) . . . . O1_13 C1_13 C3_13 F5_13 -45.0(13) . . . . C2_13 C1_13 C3_13 F5_13 76.4(12) . . . . C4_13 C1_13 C3_13 F5_13 -164.7(11) . . . . O1_13 C1_13 C3_13 F4_13 73.4(12) . . . . C2_13 C1_13 C3_13 F4_13 -165.2(9) . . . . C4_13 C1_13 C3_13 F4_13 -46.3(12) . . . . O1_13 C1_13 C4_13 F7_13 -44.3(15) . . . . C2_13 C1_13 C4_13 F7_13 -167.0(12) . . . . C3_13 C1_13 C4_13 F7_13 75.3(14) . . . . O1_13 C1_13 C4_13 F9_13 77.7(13) . . . . C2_13 C1_13 C4_13 F9_13 -45.1(13) . . . . C3_13 C1_13 C4_13 F9_13 -162.8(11) . . . . O1_13 C1_13 C4_13 F8_13 -163.6(12) . . . . C2_13 C1_13 C4_13 F8_13 73.7(14) . . . . C3_13 C1_13 C4_13 F8_13 -44.0(14) . . . . O1_15 Al4 O1_14 C1_14 89(3) . . . . O1_17 Al4 O1_14 C1_14 -32(3) . . . . O1_16 Al4 O1_14 C1_14 -155(3) . . . . Al4 O1_14 C1_14 C4_14 -178(2) . . . . Al4 O1_14 C1_14 C2_14 -60(3) . . . . Al4 O1_14 C1_14 C3_14 60(3) . . . . O1_14 C1_14 C2_14 F3_14 42.8(17) . . . . C4_14 C1_14 C2_14 F3_14 160.1(15) . . . . C3_14 C1_14 C2_14 F3_14 -79.0(17) . . . . O1_14 C1_14 C2_14 F1_14 -71.9(17) . . . . C4_14 C1_14 C2_14 F1_14 45.3(19) . . . . C3_14 C1_14 C2_14 F1_14 166.3(15) . . . . O1_14 C1_14 C2_14 F2_14 164.8(16) . . . . C4_14 C1_14 C2_14 F2_14 -77.9(18) . . . . C3_14 C1_14 C2_14 F2_14 43.0(18) . . . . O1_14 C1_14 C3_14 F4_14 39.5(18) . . . . C4_14 C1_14 C3_14 F4_14 -79.9(17) . . . . C2_14 C1_14 C3_14 F4_14 160.0(14) . . . . O1_14 C1_14 C3_14 F5_14 -80.7(17) . . . . C4_14 C1_14 C3_14 F5_14 159.9(14) . . . . C2_14 C1_14 C3_14 F5_14 39.8(18) . . . . O1_14 C1_14 C3_14 F6_14 159.2(16) . . . . C4_14 C1_14 C3_14 F6_14 39.8(18) . . . . C2_14 C1_14 C3_14 F6_14 -80.3(16) . . . . O1_14 C1_14 C4_14 F7_14 -76.8(17) . . . . C2_14 C1_14 C4_14 F7_14 164.5(15) . . . . C3_14 C1_14 C4_14 F7_14 45.2(19) . . . . O1_14 C1_14 C4_14 F9_14 42.1(18) . . . . C2_14 C1_14 C4_14 F9_14 -76.5(18) . . . . C3_14 C1_14 C4_14 F9_14 164.1(15) . . . . O1_14 C1_14 C4_14 F8_14 164.0(15) . . . . C2_14 C1_14 C4_14 F8_14 45.4(18) . . . . C3_14 C1_14 C4_14 F8_14 -74.0(17) . . . . O1_15 Al4 O1_48 C1_48 52(5) . . . . O1_17 Al4 O1_48 C1_48 -66(5) . . . . O1_16 Al4 O1_48 C1_48 174(5) . . . . Al4 O1_48 C1_48 C3_48 -98(5) . . . . Al4 O1_48 C1_48 C4_48 24(5) . . . . Al4 O1_48 C1_48 C2_48 142(5) . . . . O1_48 C1_48 C2_48 F3_48 74(2) . . . . C3_48 C1_48 C2_48 F3_48 -45(2) . . . . C4_48 C1_48 C2_48 F3_48 -166(2) . . . . O1_48 C1_48 C2_48 F2_48 -161.7(19) . . . . C3_48 C1_48 C2_48 F2_48 79(2) . . . . C4_48 C1_48 C2_48 F2_48 -42(2) . . . . O1_48 C1_48 C2_48 F1_48 -48(2) . . . . C3_48 C1_48 C2_48 F1_48 -167.1(18) . . . . C4_48 C1_48 C2_48 F1_48 72(2) . . . . O1_48 C1_48 C3_48 F4_48 81(2) . . . . C4_48 C1_48 C3_48 F4_48 -41(2) . . . . C2_48 C1_48 C3_48 F4_48 -159.5(19) . . . . O1_48 C1_48 C3_48 F5_48 -41(2) . . . . C4_48 C1_48 C3_48 F5_48 -163.6(19) . . . . C2_48 C1_48 C3_48 F5_48 78(2) . . . . O1_48 C1_48 C3_48 F6_48 -160.6(19) . . . . C4_48 C1_48 C3_48 F6_48 77(2) . . . . C2_48 C1_48 C3_48 F6_48 -41(2) . . . . O1_48 C1_48 C4_48 F7_48 -43(2) . . . . C3_48 C1_48 C4_48 F7_48 78(2) . . . . C2_48 C1_48 C4_48 F7_48 -162.4(19) . . . . O1_48 C1_48 C4_48 F9_48 77(2) . . . . C3_48 C1_48 C4_48 F9_48 -162.2(18) . . . . C2_48 C1_48 C4_48 F9_48 -43(2) . . . . O1_48 C1_48 C4_48 F8_48 -165(2) . . . . C3_48 C1_48 C4_48 F8_48 -44(2) . . . . C2_48 C1_48 C4_48 F8_48 76(2) . . . . O1_17 Al4 O1_15 C1_15 -155.4(17) . . . . O1_14 Al4 O1_15 C1_15 84.0(19) . . . . O1_48 Al4 O1_15 C1_15 92(2) . . . . O1_16 Al4 O1_15 C1_15 -32.7(19) . . . . Al4 O1_15 C1_15 C3_15 91.9(19) . . . . Al4 O1_15 C1_15 C4_15 -143.0(15) . . . . Al4 O1_15 C1_15 C2_15 -24(2) . . . . O1_15 C1_15 C2_15 F1_15 -38.9(14) . . . . C3_15 C1_15 C2_15 F1_15 -158.4(11) . . . . C4_15 C1_15 C2_15 F1_15 81.0(13) . . . . O1_15 C1_15 C2_15 F2_15 -158.7(11) . . . . C3_15 C1_15 C2_15 F2_15 81.8(13) . . . . C4_15 C1_15 C2_15 F2_15 -38.8(14) . . . . O1_15 C1_15 C2_15 F3_15 82.6(12) . . . . C3_15 C1_15 C2_15 F3_15 -37.0(13) . . . . C4_15 C1_15 C2_15 F3_15 -157.5(10) . . . . O1_15 C1_15 C3_15 F5_15 -37.1(15) . . . . C4_15 C1_15 C3_15 F5_15 -160.8(12) . . . . C2_15 C1_15 C3_15 F5_15 81.8(13) . . . . O1_15 C1_15 C3_15 F6_15 -164.9(12) . . . . C4_15 C1_15 C3_15 F6_15 71.3(15) . . . . C2_15 C1_15 C3_15 F6_15 -46.1(14) . . . . O1_15 C1_15 C3_15 F4_15 81.6(13) . . . . C4_15 C1_15 C3_15 F4_15 -42.1(14) . . . . C2_15 C1_15 C3_15 F4_15 -159.5(10) . . . . O1_15 C1_15 C4_15 F9_15 71.9(14) . . . . C3_15 C1_15 C4_15 F9_15 -164.0(11) . . . . C2_15 C1_15 C4_15 F9_15 -47.9(14) . . . . O1_15 C1_15 C4_15 F8_15 -172.8(11) . . . . C3_15 C1_15 C4_15 F8_15 -48.6(15) . . . . C2_15 C1_15 C4_15 F8_15 67.4(13) . . . . O1_15 C1_15 C4_15 F7_15 -47.0(13) . . . . C3_15 C1_15 C4_15 F7_15 77.1(13) . . . . C2_15 C1_15 C4_15 F7_15 -166.8(10) . . . . O1_15 Al4 O1_16 C1_16 153.1(15) . . . . O1_17 Al4 O1_16 C1_16 -85.7(16) . . . . O1_14 Al4 O1_16 C1_16 35.8(18) . . . . O1_48 Al4 O1_16 C1_16 27(2) . . . . Al4 O1_16 C1_16 C3_16 60.7(17) . . . . Al4 O1_16 C1_16 C2_16 -59.9(18) . . . . Al4 O1_16 C1_16 C4_16 -179.8(12) . . . . O1_16 C1_16 C2_16 F3_16 76.6(12) . . . . C3_16 C1_16 C2_16 F3_16 -45.4(12) . . . . C4_16 C1_16 C2_16 F3_16 -165.0(9) . . . . O1_16 C1_16 C2_16 F1_16 -42.3(13) . . . . C3_16 C1_16 C2_16 F1_16 -164.3(10) . . . . C4_16 C1_16 C2_16 F1_16 76.1(12) . . . . O1_16 C1_16 C2_16 F2_16 -162.1(10) . . . . C3_16 C1_16 C2_16 F2_16 76.0(12) . . . . C4_16 C1_16 C2_16 F2_16 -43.6(13) . . . . O1_16 C1_16 C3_16 F5_16 -43.8(12) . . . . C2_16 C1_16 C3_16 F5_16 77.5(11) . . . . C4_16 C1_16 C3_16 F5_16 -162.4(9) . . . . O1_16 C1_16 C3_16 F6_16 -164.4(9) . . . . C2_16 C1_16 C3_16 F6_16 -43.1(12) . . . . C4_16 C1_16 C3_16 F6_16 77.0(11) . . . . O1_16 C1_16 C3_16 F4_16 75.3(11) . . . . C2_16 C1_16 C3_16 F4_16 -163.4(9) . . . . C4_16 C1_16 C3_16 F4_16 -43.3(12) . . . . O1_16 C1_16 C4_16 F8_16 -164.3(9) . . . . C3_16 C1_16 C4_16 F8_16 -43.6(13) . . . . C2_16 C1_16 C4_16 F8_16 75.8(12) . . . . O1_16 C1_16 C4_16 F7_16 -42.3(12) . . . . C3_16 C1_16 C4_16 F7_16 78.4(12) . . . . C2_16 C1_16 C4_16 F7_16 -162.2(9) . . . . O1_16 C1_16 C4_16 F9_16 76.5(11) . . . . C3_16 C1_16 C4_16 F9_16 -162.8(10) . . . . C2_16 C1_16 C4_16 F9_16 -43.4(13) . . . . O1_15 Al4 O1_17 C1_17 40.8(17) . . . . O1_14 Al4 O1_17 C1_17 160.7(17) . . . . O1_48 Al4 O1_17 C1_17 162.0(19) . . . . O1_16 Al4 O1_17 C1_17 -78.9(17) . . . . Al4 O1_17 C1_17 C2_17 -171.4(13) . . . . Al4 O1_17 C1_17 C4_17 65.5(19) . . . . Al4 O1_17 C1_17 C3_17 -52.0(19) . . . . O1_17 C1_17 C2_17 F2_17 -161.6(11) . . . . C4_17 C1_17 C2_17 F2_17 -39.9(14) . . . . C3_17 C1_17 C2_17 F2_17 80.0(13) . . . . O1_17 C1_17 C2_17 F1_17 -45.9(12) . . . . C4_17 C1_17 C2_17 F1_17 75.7(12) . . . . C3_17 C1_17 C2_17 F1_17 -164.4(10) . . . . O1_17 C1_17 C2_17 F3_17 75.5(12) . . . . C4_17 C1_17 C2_17 F3_17 -162.9(10) . . . . C3_17 C1_17 C2_17 F3_17 -42.9(13) . . . . O1_17 C1_17 C3_17 F5_17 -45.1(13) . . . . C2_17 C1_17 C3_17 F5_17 72.7(13) . . . . C4_17 C1_17 C3_17 F5_17 -164.3(10) . . . . O1_17 C1_17 C3_17 F6_17 -162.2(10) . . . . C2_17 C1_17 C3_17 F6_17 -44.4(13) . . . . C4_17 C1_17 C3_17 F6_17 78.6(12) . . . . O1_17 C1_17 C3_17 F4_17 79.8(12) . . . . C2_17 C1_17 C3_17 F4_17 -162.5(10) . . . . C4_17 C1_17 C3_17 F4_17 -39.4(13) . . . . O1_17 C1_17 C4_17 F7_17 -42.7(13) . . . . C2_17 C1_17 C4_17 F7_17 -162.9(10) . . . . C3_17 C1_17 C4_17 F7_17 75.5(12) . . . . O1_17 C1_17 C4_17 F8_17 -169.3(10) . . . . C2_17 C1_17 C4_17 F8_17 70.5(13) . . . . C3_17 C1_17 C4_17 F8_17 -51.1(13) . . . . O1_17 C1_17 C4_17 F9_17 72.9(11) . . . . C2_17 C1_17 C4_17 F9_17 -47.3(12) . . . . C3_17 C1_17 C4_17 F9_17 -168.9(9) . . . . O1_20 Al5 O1_18 C1_18 -167.6(14) . . . . O1_21 Al5 O1_18 C1_18 -42.3(16) . . . . O1_19 Al5 O1_18 C1_18 75.8(15) . . . . Al5 O1_18 C1_18 C3_18 -48.9(18) . . . . Al5 O1_18 C1_18 C2_18 -168.4(12) . . . . Al5 O1_18 C1_18 C4_18 70.9(17) . . . . O1_18 C1_18 C2_18 F3_18 44.2(13) . . . . C3_18 C1_18 C2_18 F3_18 -76.5(12) . . . . C4_18 C1_18 C2_18 F3_18 165.6(10) . . . . O1_18 C1_18 C2_18 F2_18 166.2(10) . . . . C3_18 C1_18 C2_18 F2_18 45.4(13) . . . . C4_18 C1_18 C2_18 F2_18 -72.4(12) . . . . O1_18 C1_18 C2_18 F1_18 -75.8(11) . . . . C3_18 C1_18 C2_18 F1_18 163.4(9) . . . . C4_18 C1_18 C2_18 F1_18 45.5(12) . . . . O1_18 C1_18 C3_18 F4_18 42.7(12) . . . . C2_18 C1_18 C3_18 F4_18 161.9(10) . . . . C4_18 C1_18 C3_18 F4_18 -79.0(11) . . . . O1_18 C1_18 C3_18 F6_18 162.7(10) . . . . C2_18 C1_18 C3_18 F6_18 -78.2(12) . . . . C4_18 C1_18 C3_18 F6_18 41.0(13) . . . . O1_18 C1_18 C3_18 F5_18 -74.4(11) . . . . C2_18 C1_18 C3_18 F5_18 44.7(12) . . . . C4_18 C1_18 C3_18 F5_18 163.8(9) . . . . O1_18 C1_18 C4_18 F9_18 44.7(13) . . . . C3_18 C1_18 C4_18 F9_18 166.4(10) . . . . C2_18 C1_18 C4_18 F9_18 -75.0(12) . . . . O1_18 C1_18 C4_18 F8_18 165.6(10) . . . . C3_18 C1_18 C4_18 F8_18 -72.7(12) . . . . C2_18 C1_18 C4_18 F8_18 45.9(13) . . . . O1_18 C1_18 C4_18 F7_18 -73.7(12) . . . . C3_18 C1_18 C4_18 F7_18 48.0(12) . . . . C2_18 C1_18 C4_18 F7_18 166.6(9) . . . . O1_20 Al5 O1_19 C1_19 -27.9(14) . . . . O1_18 Al5 O1_19 C1_19 89.4(14) . . . . O1_21 Al5 O1_19 C1_19 -151.2(13) . . . . Al5 O1_19 C1_19 C3_19 47.0(16) . . . . Al5 O1_19 C1_19 C4_19 166.3(11) . . . . Al5 O1_19 C1_19 C2_19 -75.3(15) . . . . O1_19 C1_19 C2_19 F2_19 167.7(8) . . . . C3_19 C1_19 C2_19 F2_19 43.3(11) . . . . C4_19 C1_19 C2_19 F2_19 -74.9(11) . . . . O1_19 C1_19 C2_19 F3_19 44.9(11) . . . . C3_19 C1_19 C2_19 F3_19 -79.5(10) . . . . C4_19 C1_19 C2_19 F3_19 162.3(8) . . . . O1_19 C1_19 C2_19 F1_19 -71.7(11) . . . . C3_19 C1_19 C2_19 F1_19 163.9(8) . . . . C4_19 C1_19 C2_19 F1_19 45.7(11) . . . . O1_19 C1_19 C3_19 F4_19 40.1(12) . . . . C4_19 C1_19 C3_19 F4_19 -78.3(11) . . . . C2_19 C1_19 C3_19 F4_19 163.5(8) . . . . O1_19 C1_19 C3_19 F5_19 -79.4(10) . . . . C4_19 C1_19 C3_19 F5_19 162.2(8) . . . . C2_19 C1_19 C3_19 F5_19 44.0(11) . . . . O1_19 C1_19 C3_19 F6_19 161.6(8) . . . . C4_19 C1_19 C3_19 F6_19 43.2(11) . . . . C2_19 C1_19 C3_19 F6_19 -74.9(10) . . . . O1_19 C1_19 C4_19 F9_19 39.2(11) . . . . C3_19 C1_19 C4_19 F9_19 161.0(8) . . . . C2_19 C1_19 C4_19 F9_19 -80.7(10) . . . . O1_19 C1_19 C4_19 F7_19 -81.2(10) . . . . C3_19 C1_19 C4_19 F7_19 40.6(11) . . . . C2_19 C1_19 C4_19 F7_19 158.9(8) . . . . O1_19 C1_19 C4_19 F8_19 159.3(8) . . . . C3_19 C1_19 C4_19 F8_19 -78.8(10) . . . . C2_19 C1_19 C4_19 F8_19 39.4(11) . . . . O1_18 Al5 O1_20 C1_20 55.5(14) . . . . O1_21 Al5 O1_20 C1_20 -66.4(14) . . . . O1_19 Al5 O1_20 C1_20 175.3(12) . . . . Al5 O1_20 C1_20 C3_20 -135.5(12) . . . . Al5 O1_20 C1_20 C2_20 -14.4(17) . . . . Al5 O1_20 C1_20 C4_20 106.1(13) . . . . O1_20 C1_20 C2_20 F1_20 43.8(11) . . . . C3_20 C1_20 C2_20 F1_20 162.1(9) . . . . C4_20 C1_20 C2_20 F1_20 -74.1(11) . . . . O1_20 C1_20 C2_20 F3_20 -75.9(10) . . . . C3_20 C1_20 C2_20 F3_20 42.4(12) . . . . C4_20 C1_20 C2_20 F3_20 166.2(9) . . . . O1_20 C1_20 C2_20 F2_20 165.3(9) . . . . C3_20 C1_20 C2_20 F2_20 -76.4(11) . . . . C4_20 C1_20 C2_20 F2_20 47.4(12) . . . . O1_20 C1_20 C3_20 F5_20 44.4(11) . . . . C2_20 C1_20 C3_20 F5_20 -75.5(11) . . . . C4_20 C1_20 C3_20 F5_20 160.4(9) . . . . O1_20 C1_20 C3_20 F6_20 165.4(8) . . . . C2_20 C1_20 C3_20 F6_20 45.5(11) . . . . C4_20 C1_20 C3_20 F6_20 -78.6(11) . . . . O1_20 C1_20 C3_20 F4_20 -75.4(10) . . . . C2_20 C1_20 C3_20 F4_20 164.6(9) . . . . C4_20 C1_20 C3_20 F4_20 40.6(12) . . . . O1_20 C1_20 C4_20 F9_20 -79.1(11) . . . . C3_20 C1_20 C4_20 F9_20 164.9(9) . . . . C2_20 C1_20 C4_20 F9_20 40.6(12) . . . . O1_20 C1_20 C4_20 F7_20 43.0(11) . . . . C3_20 C1_20 C4_20 F7_20 -73.0(11) . . . . C2_20 C1_20 C4_20 F7_20 162.6(9) . . . . O1_20 C1_20 C4_20 F8_20 162.8(9) . . . . C3_20 C1_20 C4_20 F8_20 46.8(12) . . . . C2_20 C1_20 C4_20 F8_20 -77.6(11) . . . . O1_20 Al5 O1_21 C1_21 -85.5(16) . . . . O1_18 Al5 O1_21 C1_21 153.4(15) . . . . O1_19 Al5 O1_21 C1_21 32.5(17) . . . . Al5 O1_21 C1_21 C3_21 144.8(14) . . . . Al5 O1_21 C1_21 C2_21 23(2) . . . . Al5 O1_21 C1_21 C4_21 -96.7(16) . . . . O1_21 C1_21 C2_21 F3_21 38.7(13) . . . . C3_21 C1_21 C2_21 F3_21 -81.7(12) . . . . C4_21 C1_21 C2_21 F3_21 158.3(10) . . . . O1_21 C1_21 C2_21 F2_21 161.3(10) . . . . C3_21 C1_21 C2_21 F2_21 41.0(13) . . . . C4_21 C1_21 C2_21 F2_21 -79.1(12) . . . . O1_21 C1_21 C2_21 F1_21 -80.4(11) . . . . C3_21 C1_21 C2_21 F1_21 159.3(9) . . . . C4_21 C1_21 C2_21 F1_21 39.3(12) . . . . O1_21 C1_21 C3_21 F4_21 41.4(13) . . . . C2_21 C1_21 C3_21 F4_21 163.0(10) . . . . C4_21 C1_21 C3_21 F4_21 -76.9(13) . . . . O1_21 C1_21 C3_21 F6_21 165.9(10) . . . . C2_21 C1_21 C3_21 F6_21 -72.6(13) . . . . C4_21 C1_21 C3_21 F6_21 47.6(14) . . . . O1_21 C1_21 C3_21 F5_21 -75.3(12) . . . . C2_21 C1_21 C3_21 F5_21 46.3(13) . . . . C4_21 C1_21 C3_21 F5_21 166.5(10) . . . . O1_21 C1_21 C4_21 F9_21 42.9(13) . . . . C3_21 C1_21 C4_21 F9_21 161.0(10) . . . . C2_21 C1_21 C4_21 F9_21 -77.9(12) . . . . O1_21 C1_21 C4_21 F8_21 166.1(9) . . . . C3_21 C1_21 C4_21 F8_21 -75.8(12) . . . . C2_21 C1_21 C4_21 F8_21 45.3(12) . . . . O1_21 C1_21 C4_21 F7_21 -74.4(12) . . . . C3_21 C1_21 C4_21 F7_21 43.8(13) . . . . C2_21 C1_21 C4_21 F7_21 164.8(10) . . . . O1_27 Al6 O1_26 C1_26 160.9(14) . . . . O1_28 Al6 O1_26 C1_26 41.3(16) . . . . O1_29 Al6 O1_26 C1_26 -81.0(15) . . . . Al6 O1_26 C1_26 C4_26 -169.5(12) . . . . Al6 O1_26 C1_26 C3_26 -50.1(18) . . . . Al6 O1_26 C1_26 C2_26 70.4(17) . . . . O1_26 C1_26 C2_26 F3_26 -164.7(10) . . . . C4_26 C1_26 C2_26 F3_26 75.7(12) . . . . C3_26 C1_26 C2_26 F3_26 -43.8(13) . . . . O1_26 C1_26 C2_26 F2_26 -45.7(13) . . . . C4_26 C1_26 C2_26 F2_26 -165.2(9) . . . . C3_26 C1_26 C2_26 F2_26 75.2(11) . . . . O1_26 C1_26 C2_26 F1_26 74.6(11) . . . . C4_26 C1_26 C2_26 F1_26 -44.9(12) . . . . C3_26 C1_26 C2_26 F1_26 -164.4(9) . . . . O1_26 C1_26 C3_26 F5_26 -42.5(11) . . . . C4_26 C1_26 C3_26 F5_26 76.8(10) . . . . C2_26 C1_26 C3_26 F5_26 -163.3(9) . . . . O1_26 C1_26 C3_26 F4_26 -162.1(9) . . . . C4_26 C1_26 C3_26 F4_26 -42.8(12) . . . . C2_26 C1_26 C3_26 F4_26 77.1(11) . . . . O1_26 C1_26 C3_26 F6_26 76.6(11) . . . . C4_26 C1_26 C3_26 F6_26 -164.1(8) . . . . C2_26 C1_26 C3_26 F6_26 -44.2(11) . . . . O1_26 C1_26 C4_26 F8_26 -161.3(9) . . . . C3_26 C1_26 C4_26 F8_26 78.6(11) . . . . C2_26 C1_26 C4_26 F8_26 -41.1(12) . . . . O1_26 C1_26 C4_26 F9_26 74.9(11) . . . . C3_26 C1_26 C4_26 F9_26 -45.3(11) . . . . C2_26 C1_26 C4_26 F9_26 -165.0(9) . . . . O1_26 C1_26 C4_26 F7_26 -43.2(11) . . . . C3_26 C1_26 C4_26 F7_26 -163.3(9) . . . . C2_26 C1_26 C4_26 F7_26 77.0(11) . . . . O1_26 Al6 O1_27 C1_27 -36.0(17) . . . . O1_28 Al6 O1_27 C1_27 81.3(16) . . . . O1_29 Al6 O1_27 C1_27 -157.8(15) . . . . Al6 O1_27 C1_27 C3_27 -27(2) . . . . Al6 O1_27 C1_27 C4_27 -146.4(13) . . . . Al6 O1_27 C1_27 C2_27 94.2(16) . . . . O1_27 C1_27 C2_27 F2_27 -46.6(11) . . . . C3_27 C1_27 C2_27 F2_27 76.6(10) . . . . C4_27 C1_27 C2_27 F2_27 -165.2(8) . . . . O1_27 C1_27 C2_27 F1_27 71.6(11) . . . . C3_27 C1_27 C2_27 F1_27 -165.2(8) . . . . C4_27 C1_27 C2_27 F1_27 -46.9(11) . . . . O1_27 C1_27 C2_27 F3_27 -167.5(9) . . . . C3_27 C1_27 C2_27 F3_27 -44.3(11) . . . . C4_27 C1_27 C2_27 F3_27 74.0(10) . . . . O1_27 C1_27 C3_27 F5_27 78.8(11) . . . . C4_27 C1_27 C3_27 F5_27 -162.3(8) . . . . C2_27 C1_27 C3_27 F5_27 -43.8(11) . . . . O1_27 C1_27 C3_27 F4_27 -40.6(12) . . . . C4_27 C1_27 C3_27 F4_27 78.3(10) . . . . C2_27 C1_27 C3_27 F4_27 -163.2(8) . . . . O1_27 C1_27 C3_27 F6_27 -159.1(9) . . . . C4_27 C1_27 C3_27 F6_27 -40.2(11) . . . . C2_27 C1_27 C3_27 F6_27 78.3(10) . . . . O1_27 C1_27 C4_27 F8_27 77.9(10) . . . . C3_27 C1_27 C4_27 F8_27 -43.7(11) . . . . C2_27 C1_27 C4_27 F8_27 -161.6(8) . . . . O1_27 C1_27 C4_27 F9_27 -159.8(9) . . . . C3_27 C1_27 C4_27 F9_27 78.6(10) . . . . C2_27 C1_27 C4_27 F9_27 -39.3(11) . . . . O1_27 C1_27 C4_27 F7_27 -41.8(11) . . . . C3_27 C1_27 C4_27 F7_27 -163.3(8) . . . . C2_27 C1_27 C4_27 F7_27 78.8(10) . . . . O1_26 Al6 O1_28 C1_28 -164.6(12) . . . . O1_27 Al6 O1_28 C1_28 78.8(14) . . . . O1_29 Al6 O1_28 C1_28 -40.4(14) . . . . Al6 O1_28 C1_28 C3_28 65.3(16) . . . . Al6 O1_28 C1_28 C2_28 -57.5(16) . . . . Al6 O1_28 C1_28 C4_28 -175.5(10) . . . . O1_28 C1_28 C2_28 F2_28 46.7(11) . . . . C3_28 C1_28 C2_28 F2_28 -77.2(10) . . . . C4_28 C1_28 C2_28 F2_28 164.2(9) . . . . O1_28 C1_28 C2_28 F3_28 166.3(9) . . . . C3_28 C1_28 C2_28 F3_28 42.4(11) . . . . C4_28 C1_28 C2_28 F3_28 -76.1(11) . . . . O1_28 C1_28 C2_28 F1_28 -73.7(11) . . . . C3_28 C1_28 C2_28 F1_28 162.4(9) . . . . C4_28 C1_28 C2_28 F1_28 43.9(11) . . . . O1_28 C1_28 C3_28 F4_28 -78.8(11) . . . . C2_28 C1_28 C3_28 F4_28 45.4(11) . . . . C4_28 C1_28 C3_28 F4_28 163.2(9) . . . . O1_28 C1_28 C3_28 F6_28 39.6(12) . . . . C2_28 C1_28 C3_28 F6_28 163.9(9) . . . . C4_28 C1_28 C3_28 F6_28 -78.3(11) . . . . O1_28 C1_28 C3_28 F5_28 159.8(10) . . . . C2_28 C1_28 C3_28 F5_28 -76.0(11) . . . . C4_28 C1_28 C3_28 F5_28 41.8(12) . . . . O1_28 C1_28 C4_28 F7_28 164.3(9) . . . . C3_28 C1_28 C4_28 F7_28 -75.1(11) . . . . C2_28 C1_28 C4_28 F7_28 43.6(11) . . . . O1_28 C1_28 C4_28 F9_28 44.2(11) . . . . C3_28 C1_28 C4_28 F9_28 164.9(9) . . . . C2_28 C1_28 C4_28 F9_28 -76.4(10) . . . . O1_28 C1_28 C4_28 F8_28 -74.7(11) . . . . C3_28 C1_28 C4_28 F8_28 45.9(11) . . . . C2_28 C1_28 C4_28 F8_28 164.7(9) . . . . O1_26 Al6 O1_29 C1_29 -84.8(15) . . . . O1_27 Al6 O1_29 C1_29 32.8(15) . . . . O1_28 Al6 O1_29 C1_29 154.3(14) . . . . Al6 O1_29 C1_29 C2_29 59.6(17) . . . . Al6 O1_29 C1_29 C3_29 179.4(11) . . . . Al6 O1_29 C1_29 C4_29 -60.8(17) . . . . O1_29 C1_29 C2_29 F1_29 -43.3(13) . . . . C3_29 C1_29 C2_29 F1_29 -161.8(10) . . . . C4_29 C1_29 C2_29 F1_29 77.3(11) . . . . O1_29 C1_29 C2_29 F2_29 76.7(11) . . . . C3_29 C1_29 C2_29 F2_29 -41.8(12) . . . . C4_29 C1_29 C2_29 F2_29 -162.7(9) . . . . O1_29 C1_29 C2_29 F3_29 -162.9(9) . . . . C3_29 C1_29 C2_29 F3_29 78.6(11) . . . . C4_29 C1_29 C2_29 F3_29 -42.3(12) . . . . O1_29 C1_29 C3_29 F4_29 77.2(11) . . . . C2_29 C1_29 C3_29 F4_29 -163.7(9) . . . . C4_29 C1_29 C3_29 F4_29 -42.8(12) . . . . O1_29 C1_29 C3_29 F6_29 -161.6(9) . . . . C2_29 C1_29 C3_29 F6_29 -42.5(12) . . . . C4_29 C1_29 C3_29 F6_29 78.4(11) . . . . O1_29 C1_29 C3_29 F5_29 -44.8(11) . . . . C2_29 C1_29 C3_29 F5_29 74.3(11) . . . . C4_29 C1_29 C3_29 F5_29 -164.8(9) . . . . O1_29 C1_29 C4_29 F8_29 -38.5(12) . . . . C2_29 C1_29 C4_29 F8_29 -158.4(9) . . . . C3_29 C1_29 C4_29 F8_29 80.4(11) . . . . O1_29 C1_29 C4_29 F7_29 -157.7(10) . . . . C2_29 C1_29 C4_29 F7_29 82.4(11) . . . . C3_29 C1_29 C4_29 F7_29 -38.8(12) . . . . O1_29 C1_29 C4_29 F9_29 81.6(11) . . . . C2_29 C1_29 C4_29 F9_29 -38.4(11) . . . . C3_29 C1_29 C4_29 F9_29 -159.5(9) . . . . O1_33 Al7 O1_30 C1_30 -35.7(15) . . . . O1_31 Al7 O1_30 C1_30 -160.3(13) . . . . O1_32 Al7 O1_30 C1_30 81.0(14) . . . . Al7 O1_30 C1_30 C4_30 -151.9(11) . . . . Al7 O1_30 C1_30 C2_30 -31.4(17) . . . . Al7 O1_30 C1_30 C3_30 90.1(15) . . . . O1_30 C1_30 C2_30 F1_30 -39.9(12) . . . . C4_30 C1_30 C2_30 F1_30 78.4(11) . . . . C3_30 C1_30 C2_30 F1_30 -159.9(9) . . . . O1_30 C1_30 C2_30 F3_30 -160.5(9) . . . . C4_30 C1_30 C2_30 F3_30 -42.2(12) . . . . C3_30 C1_30 C2_30 F3_30 79.5(11) . . . . O1_30 C1_30 C2_30 F2_30 82.0(11) . . . . C4_30 C1_30 C2_30 F2_30 -159.7(9) . . . . C3_30 C1_30 C2_30 F2_30 -38.0(12) . . . . O1_30 C1_30 C3_30 F4_30 -46.7(12) . . . . C4_30 C1_30 C3_30 F4_30 -162.7(10) . . . . C2_30 C1_30 C3_30 F4_30 75.4(12) . . . . O1_30 C1_30 C3_30 F5_30 -167.6(9) . . . . C4_30 C1_30 C3_30 F5_30 76.4(12) . . . . C2_30 C1_30 C3_30 F5_30 -45.6(12) . . . . O1_30 C1_30 C3_30 F6_30 71.9(11) . . . . C4_30 C1_30 C3_30 F6_30 -44.1(12) . . . . C2_30 C1_30 C3_30 F6_30 -166.0(9) . . . . O1_30 C1_30 C4_30 F8_30 -43.6(12) . . . . C2_30 C1_30 C4_30 F8_30 -164.7(9) . . . . C3_30 C1_30 C4_30 F8_30 73.2(11) . . . . O1_30 C1_30 C4_30 F7_30 -164.3(9) . . . . C2_30 C1_30 C4_30 F7_30 74.6(11) . . . . C3_30 C1_30 C4_30 F7_30 -47.5(12) . . . . O1_30 C1_30 C4_30 F9_30 76.6(11) . . . . C2_30 C1_30 C4_30 F9_30 -44.5(11) . . . . C3_30 C1_30 C4_30 F9_30 -166.6(9) . . . . O1_30 Al7 O1_31 C1_31 37.2(16) . . . . O1_33 Al7 O1_31 C1_31 -83.4(15) . . . . O1_32 Al7 O1_31 C1_31 159.7(14) . . . . Al7 O1_31 C1_31 C3_31 -59.4(17) . . . . Al7 O1_31 C1_31 C4_31 -179.8(11) . . . . Al7 O1_31 C1_31 C2_31 62.8(17) . . . . O1_31 C1_31 C2_31 F2_31 -44.9(12) . . . . C3_31 C1_31 C2_31 F2_31 78.4(11) . . . . C4_31 C1_31 C2_31 F2_31 -163.1(9) . . . . O1_31 C1_31 C2_31 F3_31 -166.1(10) . . . . C3_31 C1_31 C2_31 F3_31 -42.8(12) . . . . C4_31 C1_31 C2_31 F3_31 75.7(12) . . . . O1_31 C1_31 C2_31 F1_31 73.3(11) . . . . C3_31 C1_31 C2_31 F1_31 -163.3(9) . . . . C4_31 C1_31 C2_31 F1_31 -44.8(12) . . . . O1_31 C1_31 C3_31 F5_31 79.3(12) . . . . C4_31 C1_31 C3_31 F5_31 -160.2(9) . . . . C2_31 C1_31 C3_31 F5_31 -42.3(12) . . . . O1_31 C1_31 C3_31 F4_31 -40.2(12) . . . . C4_31 C1_31 C3_31 F4_31 80.3(11) . . . . C2_31 C1_31 C3_31 F4_31 -161.8(9) . . . . O1_31 C1_31 C3_31 F6_31 -160.2(10) . . . . C4_31 C1_31 C3_31 F6_31 -39.8(13) . . . . C2_31 C1_31 C3_31 F6_31 78.1(12) . . . . O1_31 C1_31 C4_31 F7_31 -162.1(9) . . . . C3_31 C1_31 C4_31 F7_31 75.5(12) . . . . C2_31 C1_31 C4_31 F7_31 -43.9(12) . . . . O1_31 C1_31 C4_31 F8_31 74.8(11) . . . . C3_31 C1_31 C4_31 F8_31 -47.6(12) . . . . C2_31 C1_31 C4_31 F8_31 -167.0(9) . . . . O1_31 C1_31 C4_31 F9_31 -42.2(12) . . . . C3_31 C1_31 C4_31 F9_31 -164.6(9) . . . . C2_31 C1_31 C4_31 F9_31 76.0(11) . . . . O1_30 Al7 O1_32 C1_32 80.9(13) . . . . O1_33 Al7 O1_32 C1_32 -162.0(12) . . . . O1_31 Al7 O1_32 C1_32 -40.2(14) . . . . Al7 O1_32 C1_32 C4_32 -156.2(10) . . . . Al7 O1_32 C1_32 C2_32 -34.5(16) . . . . Al7 O1_32 C1_32 C3_32 83.9(14) . . . . O1_32 C1_32 C2_32 F1B_32 -33.0(14) . . . . C4_32 C1_32 C2_32 F1B_32 87.6(13) . . . . C3_32 C1_32 C2_32 F1B_32 -152.5(12) . . . . O1_32 C1_32 C2_32 F3_32 166.7(12) . . . . C4_32 C1_32 C2_32 F3_32 -72.7(14) . . . . C3_32 C1_32 C2_32 F3_32 47.2(14) . . . . O1_32 C1_32 C2_32 F3B_32 -162.7(10) . . . . C4_32 C1_32 C2_32 F3B_32 -42.1(12) . . . . C3_32 C1_32 C2_32 F3B_32 77.8(11) . . . . O1_32 C1_32 C2_32 F2_32 34.5(13) . . . . C4_32 C1_32 C2_32 F2_32 155.1(11) . . . . C3_32 C1_32 C2_32 F2_32 -85.0(12) . . . . O1_32 C1_32 C2_32 F2B_32 88.7(10) . . . . C4_32 C1_32 C2_32 F2B_32 -150.7(9) . . . . C3_32 C1_32 C2_32 F2B_32 -30.8(10) . . . . O1_32 C1_32 C2_32 F1_32 -73.7(12) . . . . C4_32 C1_32 C2_32 F1_32 46.9(12) . . . . C3_32 C1_32 C2_32 F1_32 166.8(10) . . . . O1_32 C1_32 C3_32 F4B_32 -24.9(14) . . . . C4_32 C1_32 C3_32 F4B_32 -143.7(12) . . . . C2_32 C1_32 C3_32 F4B_32 96.3(13) . . . . O1_32 C1_32 C3_32 F6_32 29.5(16) . . . . C4_32 C1_32 C3_32 F6_32 -89.2(15) . . . . C2_32 C1_32 C3_32 F6_32 150.8(14) . . . . O1_32 C1_32 C3_32 F6B_32 -178.8(14) . . . . C4_32 C1_32 C3_32 F6B_32 62.4(15) . . . . C2_32 C1_32 C3_32 F6B_32 -57.6(15) . . . . O1_32 C1_32 C3_32 F5_32 169.4(14) . . . . C4_32 C1_32 C3_32 F5_32 50.6(15) . . . . C2_32 C1_32 C3_32 F5_32 -69.4(15) . . . . O1_32 C1_32 C3_32 F4_32 -83.2(11) . . . . C4_32 C1_32 C3_32 F4_32 158.0(10) . . . . C2_32 C1_32 C3_32 F4_32 38.0(11) . . . . O1_32 C1_32 C3_32 F5B_32 78.0(9) . . . . C4_32 C1_32 C3_32 F5B_32 -40.8(9) . . . . C2_32 C1_32 C3_32 F5B_32 -160.8(8) . . . . O1_32 C1_32 C4_32 F9B_32 36.1(16) . . . . C2_32 C1_32 C4_32 F9B_32 -86.6(15) . . . . C3_32 C1_32 C4_32 F9B_32 155.3(14) . . . . O1_32 C1_32 C4_32 F7_32 -167.7(11) . . . . C2_32 C1_32 C4_32 F7_32 69.6(13) . . . . C3_32 C1_32 C4_32 F7_32 -48.5(13) . . . . O1_32 C1_32 C4_32 F8B_32 169.2(13) . . . . C2_32 C1_32 C4_32 F8B_32 46.6(14) . . . . C3_32 C1_32 C4_32 F8B_32 -71.5(14) . . . . O1_32 C1_32 C4_32 F8_32 -34.1(13) . . . . C2_32 C1_32 C4_32 F8_32 -156.8(10) . . . . C3_32 C1_32 C4_32 F8_32 85.1(11) . . . . O1_32 C1_32 C4_32 F9_32 74.7(11) . . . . C2_32 C1_32 C4_32 F9_32 -47.9(11) . . . . C3_32 C1_32 C4_32 F9_32 -166.0(9) . . . . O1_32 C1_32 C4_32 F7B_32 -83.9(11) . . . . C2_32 C1_32 C4_32 F7B_32 153.5(10) . . . . C3_32 C1_32 C4_32 F7B_32 35.4(11) . . . . O1_30 Al7 O1_33 C1_33 154.7(12) . . . . O1_31 Al7 O1_33 C1_33 -82.8(13) . . . . O1_32 Al7 O1_33 C1_33 34.0(13) . . . . Al7 O1_33 C1_33 C2_33 64.3(15) . . . . Al7 O1_33 C1_33 C4_33 -174.8(10) . . . . Al7 O1_33 C1_33 C3_33 -55.5(15) . . . . O1_33 C1_33 C2_33 F1_33 -165.5(9) . . . . C4_33 C1_33 C2_33 F1_33 75.5(11) . . . . C3_33 C1_33 C2_33 F1_33 -43.9(11) . . . . O1_33 C1_33 C2_33 F3_33 -43.6(12) . . . . C4_33 C1_33 C2_33 F3_33 -162.6(9) . . . . C3_33 C1_33 C2_33 F3_33 78.0(10) . . . . O1_33 C1_33 C2_33 F2_33 73.3(11) . . . . C4_33 C1_33 C2_33 F2_33 -45.7(11) . . . . C3_33 C1_33 C2_33 F2_33 -165.1(8) . . . . O1_33 C1_33 C3_33 F4_33 79.6(10) . . . . C2_33 C1_33 C3_33 F4_33 -41.6(11) . . . . C4_33 C1_33 C3_33 F4_33 -162.0(8) . . . . O1_33 C1_33 C3_33 F6_33 -39.4(11) . . . . C2_33 C1_33 C3_33 F6_33 -160.6(8) . . . . C4_33 C1_33 C3_33 F6_33 79.0(10) . . . . O1_33 C1_33 C3_33 F5_33 -158.5(8) . . . . C2_33 C1_33 C3_33 F5_33 80.2(10) . . . . C4_33 C1_33 C3_33 F5_33 -40.1(11) . . . . O1_33 C1_33 C4_33 F7_33 -167.8(9) . . . . C2_33 C1_33 C4_33 F7_33 -46.9(12) . . . . C3_33 C1_33 C4_33 F7_33 71.7(11) . . . . O1_33 C1_33 C4_33 F8_33 73.3(11) . . . . C2_33 C1_33 C4_33 F8_33 -165.9(9) . . . . C3_33 C1_33 C4_33 F8_33 -47.3(12) . . . . O1_33 C1_33 C4_33 F9_33 -47.1(11) . . . . C2_33 C1_33 C4_33 F9_33 73.7(11) . . . . C3_33 C1_33 C4_33 F9_33 -167.7(9) . . . . O1_35 Al8 O1_34 C1_34 -147.3(15) . . . . O1_36 Al8 O1_34 C1_34 -21.1(17) . . . . O1_37 Al8 O1_34 C1_34 96.1(16) . . . . Al8 O1_34 C1_34 C2_34 -163.0(13) . . . . Al8 O1_34 C1_34 C4_34 -39.8(19) . . . . Al8 O1_34 C1_34 C3_34 78.6(17) . . . . O1_34 C1_34 C2_34 F1_34 -39.0(12) . . . . C4_34 C1_34 C2_34 F1_34 -161.9(9) . . . . C3_34 C1_34 C2_34 F1_34 80.3(11) . . . . O1_34 C1_34 C2_34 F2_34 -161.4(9) . . . . C4_34 C1_34 C2_34 F2_34 75.7(12) . . . . C3_34 C1_34 C2_34 F2_34 -42.1(12) . . . . O1_34 C1_34 C2_34 F3_34 78.5(10) . . . . C4_34 C1_34 C2_34 F3_34 -44.3(11) . . . . C3_34 C1_34 C2_34 F3_34 -162.1(8) . . . . O1_34 C1_34 C3_34 F4_34 -42.2(12) . . . . C2_34 C1_34 C3_34 F4_34 -160.6(9) . . . . C4_34 C1_34 C3_34 F4_34 78.7(10) . . . . O1_34 C1_34 C3_34 F6_34 -162.1(9) . . . . C2_34 C1_34 C3_34 F6_34 79.4(11) . . . . C4_34 C1_34 C3_34 F6_34 -41.2(11) . . . . O1_34 C1_34 C3_34 F5_34 77.2(11) . . . . C2_34 C1_34 C3_34 F5_34 -41.3(11) . . . . C4_34 C1_34 C3_34 F5_34 -161.9(9) . . . . O1_34 C1_34 C4_34 F7_34 -43.7(12) . . . . C2_34 C1_34 C4_34 F7_34 77.6(11) . . . . C3_34 C1_34 C4_34 F7_34 -163.8(9) . . . . O1_34 C1_34 C4_34 F9_34 80.5(11) . . . . C2_34 C1_34 C4_34 F9_34 -158.2(9) . . . . C3_34 C1_34 C4_34 F9_34 -39.6(11) . . . . O1_34 C1_34 C4_34 F8_34 -158.3(10) . . . . C2_34 C1_34 C4_34 F8_34 -37.0(12) . . . . C3_34 C1_34 C4_34 F8_34 81.6(11) . . . . O1_36 Al8 O1_35 C1_35 -77.8(14) . . . . O1_34 Al8 O1_35 C1_35 44.5(15) . . . . O1_37 Al8 O1_35 C1_35 164.7(13) . . . . Al8 O1_35 C1_35 C4_35 -71.4(16) . . . . Al8 O1_35 C1_35 C2_35 168.8(11) . . . . Al8 O1_35 C1_35 C3_35 49.2(16) . . . . O1_35 C1_35 C2_35 F2_35 -43.8(11) . . . . C4_35 C1_35 C2_35 F2_35 -163.1(8) . . . . C3_35 C1_35 C2_35 F2_35 75.6(11) . . . . O1_35 C1_35 C2_35 F1_35 76.1(10) . . . . C4_35 C1_35 C2_35 F1_35 -43.3(11) . . . . C3_35 C1_35 C2_35 F1_35 -164.6(8) . . . . O1_35 C1_35 C2_35 F3_35 -164.6(9) . . . . C4_35 C1_35 C2_35 F3_35 76.1(10) . . . . C3_35 C1_35 C2_35 F3_35 -45.2(11) . . . . O1_35 C1_35 C3_35 F6_35 -43.8(12) . . . . C4_35 C1_35 C3_35 F6_35 76.9(10) . . . . C2_35 C1_35 C3_35 F6_35 -161.4(9) . . . . O1_35 C1_35 C3_35 F5_35 -164.7(9) . . . . C4_35 C1_35 C3_35 F5_35 -44.0(11) . . . . C2_35 C1_35 C3_35 F5_35 77.7(11) . . . . O1_35 C1_35 C3_35 F4_35 75.6(10) . . . . C4_35 C1_35 C3_35 F4_35 -163.7(8) . . . . C2_35 C1_35 C3_35 F4_35 -42.0(11) . . . . O1_35 C1_35 C4_35 F7_35 -42.6(11) . . . . C2_35 C1_35 C4_35 F7_35 75.0(11) . . . . C3_35 C1_35 C4_35 F7_35 -163.4(8) . . . . O1_35 C1_35 C4_35 F9_35 77.5(10) . . . . C2_35 C1_35 C4_35 F9_35 -164.9(8) . . . . C3_35 C1_35 C4_35 F9_35 -43.3(10) . . . . O1_35 C1_35 C4_35 F8_35 -163.7(9) . . . . C2_35 C1_35 C4_35 F8_35 -46.1(11) . . . . C3_35 C1_35 C4_35 F8_35 75.5(11) . . . . O1_35 Al8 O1_36 C1_36 -76.8(16) . . . . O1_34 Al8 O1_36 C1_36 161.2(15) . . . . O1_37 Al8 O1_36 C1_36 40.6(17) . . . . Al8 O1_36 C1_36 C3_36 8(2) . . . . Al8 O1_36 C1_36 C2_36 -111.6(15) . . . . Al8 O1_36 C1_36 C4_36 129.4(14) . . . . O1_36 C1_36 C2_36 F2_36 45.6(12) . . . . C3_36 C1_36 C2_36 F2_36 -76.1(11) . . . . C4_36 C1_36 C2_36 F2_36 164.4(9) . . . . O1_36 C1_36 C2_36 F3_36 166.4(9) . . . . C3_36 C1_36 C2_36 F3_36 44.7(11) . . . . C4_36 C1_36 C2_36 F3_36 -74.8(11) . . . . O1_36 C1_36 C2_36 F1_36 -73.4(11) . . . . C3_36 C1_36 C2_36 F1_36 164.9(9) . . . . C4_36 C1_36 C2_36 F1_36 45.4(11) . . . . O1_36 C1_36 C3_36 F6_36 41.9(12) . . . . C2_36 C1_36 C3_36 F6_36 161.9(9) . . . . C4_36 C1_36 C3_36 F6_36 -79.0(10) . . . . O1_36 C1_36 C3_36 F5_36 161.4(10) . . . . C2_36 C1_36 C3_36 F5_36 -78.6(11) . . . . C4_36 C1_36 C3_36 F5_36 40.6(12) . . . . O1_36 C1_36 C3_36 F4_36 -78.3(11) . . . . C2_36 C1_36 C3_36 F4_36 41.6(11) . . . . C4_36 C1_36 C3_36 F4_36 160.8(8) . . . . O1_36 C1_36 C4_36 F8_36 -76.4(11) . . . . C3_36 C1_36 C4_36 F8_36 46.2(11) . . . . C2_36 C1_36 C4_36 F8_36 164.9(9) . . . . O1_36 C1_36 C4_36 F9_36 40.7(11) . . . . C3_36 C1_36 C4_36 F9_36 163.3(9) . . . . C2_36 C1_36 C4_36 F9_36 -78.0(11) . . . . O1_36 C1_36 C4_36 F7_36 162.9(10) . . . . C3_36 C1_36 C4_36 F7_36 -74.5(11) . . . . C2_36 C1_36 C4_36 F7_36 44.1(12) . . . . O1_35 Al8 O1_37 C1_37 -48.9(14) . . . . O1_36 Al8 O1_37 C1_37 -172.3(13) . . . . O1_34 Al8 O1_37 C1_37 69.0(14) . . . . Al8 O1_37 C1_37 C3_37 -61.7(16) . . . . Al8 O1_37 C1_37 C2_37 60.1(16) . . . . Al8 O1_37 C1_37 C4_37 -180.0(11) . . . . O1_37 C1_37 C2_37 F2_37 41.2(12) . . . . C3_37 C1_37 C2_37 F2_37 164.3(9) . . . . C4_37 C1_37 C2_37 F2_37 -77.8(10) . . . . O1_37 C1_37 C2_37 F1_37 162.2(9) . . . . C3_37 C1_37 C2_37 F1_37 -74.6(11) . . . . C4_37 C1_37 C2_37 F1_37 43.3(12) . . . . O1_37 C1_37 C2_37 F3_37 -77.8(11) . . . . C3_37 C1_37 C2_37 F3_37 45.4(11) . . . . C4_37 C1_37 C2_37 F3_37 163.2(9) . . . . O1_37 C1_37 C3_37 F5_37 -67.5(11) . . . . C2_37 C1_37 C3_37 F5_37 168.8(9) . . . . C4_37 C1_37 C3_37 F5_37 50.4(11) . . . . O1_37 C1_37 C3_37 F6_37 169.6(9) . . . . C2_37 C1_37 C3_37 F6_37 45.9(11) . . . . C4_37 C1_37 C3_37 F6_37 -72.6(11) . . . . O1_37 C1_37 C3_37 F4_37 48.6(11) . . . . C2_37 C1_37 C3_37 F4_37 -75.1(10) . . . . C4_37 C1_37 C3_37 F4_37 166.5(9) . . . . O1_37 C1_37 C4_37 F8_37 164.9(10) . . . . C3_37 C1_37 C4_37 F8_37 44.7(12) . . . . C2_37 C1_37 C4_37 F8_37 -73.3(12) . . . . O1_37 C1_37 C4_37 F7_37 44.8(11) . . . . C3_37 C1_37 C4_37 F7_37 -75.4(11) . . . . C2_37 C1_37 C4_37 F7_37 166.6(9) . . . . O1_37 C1_37 C4_37 F9_37 -73.1(11) . . . . C3_37 C1_37 C4_37 F9_37 166.8(9) . . . . C2_37 C1_37 C4_37 F9_37 48.7(11) . . . . O1_40 Al9 O1_38 C1_38 86(2) . . . . O1_50 Al9 O1_38 C1_38 -139(2) . . . . O1_41 Al9 O1_38 C1_38 -32(2) . . . . O1_39 Al9 O1_38 C1_38 -154(2) . . . . Al9 O1_38 C1_38 C4_38 -44(3) . . . . Al9 O1_38 C1_38 C2_38 -168.0(18) . . . . Al9 O1_38 C1_38 C3_38 75(2) . . . . O1_38 C1_38 C2_38 F1_38 43.5(14) . . . . C4_38 C1_38 C2_38 F1_38 -81.0(13) . . . . C3_38 C1_38 C2_38 F1_38 161.2(11) . . . . O1_38 C1_38 C2_38 F3_38 163.0(10) . . . . C4_38 C1_38 C2_38 F3_38 38.5(13) . . . . C3_38 C1_38 C2_38 F3_38 -79.4(11) . . . . O1_38 C1_38 C2_38 F2_38 -76.8(12) . . . . C4_38 C1_38 C2_38 F2_38 158.6(10) . . . . C3_38 C1_38 C2_38 F2_38 40.8(12) . . . . O1_38 C1_38 C3_38 F4_38 41.9(13) . . . . C4_38 C1_38 C3_38 F4_38 163.4(10) . . . . C2_38 C1_38 C3_38 F4_38 -76.6(12) . . . . O1_38 C1_38 C3_38 F5_38 161.8(10) . . . . C4_38 C1_38 C3_38 F5_38 -76.6(12) . . . . C2_38 C1_38 C3_38 F5_38 43.4(13) . . . . O1_38 C1_38 C3_38 F6_38 -78.2(12) . . . . C4_38 C1_38 C3_38 F6_38 43.4(12) . . . . C2_38 C1_38 C3_38 F6_38 163.4(9) . . . . O1_38 C1_38 C4_38 F9_38 42.5(14) . . . . C2_38 C1_38 C4_38 F9_38 165.6(10) . . . . C3_38 C1_38 C4_38 F9_38 -76.8(12) . . . . O1_38 C1_38 C4_38 F7_38 -77.2(12) . . . . C2_38 C1_38 C4_38 F7_38 45.9(12) . . . . C3_38 C1_38 C4_38 F7_38 163.6(9) . . . . O1_38 C1_38 C4_38 F8_38 165.4(10) . . . . C2_38 C1_38 C4_38 F8_38 -71.5(13) . . . . C3_38 C1_38 C4_38 F8_38 46.2(12) . . . . O1_40 Al9 O1_39 C1_39 154(2) . . . . O1_38 Al9 O1_39 C1_39 30(2) . . . . O1_41 Al9 O1_39 C1_39 -89(2) . . . . Al9 O1_39 C1_39 C3_39 -96(2) . . . . Al9 O1_39 C1_39 C2_39 143.2(19) . . . . Al9 O1_39 C1_39 C4_39 25(3) . . . . O1_39 C1_39 C2_39 F3_39 -75.1(14) . . . . C3_39 C1_39 C2_39 F3_39 163.9(12) . . . . C4_39 C1_39 C2_39 F3_39 46.1(14) . . . . O1_39 C1_39 C2_39 F1_39 44.9(15) . . . . C3_39 C1_39 C2_39 F1_39 -76.1(14) . . . . C4_39 C1_39 C2_39 F1_39 166.1(11) . . . . O1_39 C1_39 C2_39 F2_39 161.6(12) . . . . C3_39 C1_39 C2_39 F2_39 40.6(14) . . . . C4_39 C1_39 C2_39 F2_39 -77.2(13) . . . . O1_39 C1_39 C3_39 F6_39 44.0(15) . . . . C2_39 C1_39 C3_39 F6_39 163.7(11) . . . . C4_39 C1_39 C3_39 F6_39 -78.8(13) . . . . O1_39 C1_39 C3_39 F4_39 -75.9(14) . . . . C2_39 C1_39 C3_39 F4_39 43.8(15) . . . . C4_39 C1_39 C3_39 F4_39 161.3(11) . . . . O1_39 C1_39 C3_39 F5_39 162.9(12) . . . . C2_39 C1_39 C3_39 F5_39 -77.4(14) . . . . C4_39 C1_39 C3_39 F5_39 40.1(14) . . . . O1_39 C1_39 C4_39 F7_39 159.7(12) . . . . C3_39 C1_39 C4_39 F7_39 -78.3(13) . . . . C2_39 C1_39 C4_39 F7_39 40.7(14) . . . . O1_39 C1_39 C4_39 F8_39 -78.5(14) . . . . C3_39 C1_39 C4_39 F8_39 43.6(14) . . . . C2_39 C1_39 C4_39 F8_39 162.5(11) . . . . O1_39 C1_39 C4_39 F9_39 39.5(15) . . . . C3_39 C1_39 C4_39 F9_39 161.5(11) . . . . C2_39 C1_39 C4_39 F9_39 -79.6(13) . . . . O1_40 Al9 O1_50 C1_50 56(4) . . . . O1_38 Al9 O1_50 C1_50 -74(4) . . . . O1_41 Al9 O1_50 C1_50 175(4) . . . . Al9 O1_50 C1_50 C2_50 -80(4) . . . . Al9 O1_50 C1_50 C3_50 38(4) . . . . Al9 O1_50 C1_50 C4_50 160(3) . . . . O1_50 C1_50 C2_50 F3_50 77(2) . . . . C3_50 C1_50 C2_50 F3_50 -41(2) . . . . C4_50 C1_50 C2_50 F3_50 -164.0(19) . . . . O1_50 C1_50 C2_50 F2_50 -163(2) . . . . C3_50 C1_50 C2_50 F2_50 80.1(19) . . . . C4_50 C1_50 C2_50 F2_50 -43(2) . . . . O1_50 C1_50 C2_50 F1_50 -45(2) . . . . C3_50 C1_50 C2_50 F1_50 -162.3(18) . . . . C4_50 C1_50 C2_50 F1_50 74(2) . . . . O1_50 C1_50 C3_50 F4_50 66(2) . . . . C2_50 C1_50 C3_50 F4_50 -175.9(16) . . . . C4_50 C1_50 C3_50 F4_50 -54(2) . . . . O1_50 C1_50 C3_50 F6_50 -169.5(19) . . . . C2_50 C1_50 C3_50 F6_50 -51(2) . . . . C4_50 C1_50 C3_50 F6_50 71(2) . . . . O1_50 C1_50 C3_50 F5_50 -45(2) . . . . C2_50 C1_50 C3_50 F5_50 74(2) . . . . C4_50 C1_50 C3_50 F5_50 -164.4(18) . . . . O1_50 C1_50 C4_50 F8_50 -163(2) . . . . C2_50 C1_50 C4_50 F8_50 77(2) . . . . C3_50 C1_50 C4_50 F8_50 -43(2) . . . . O1_50 C1_50 C4_50 F7_50 -44(2) . . . . C2_50 C1_50 C4_50 F7_50 -163.7(19) . . . . C3_50 C1_50 C4_50 F7_50 76(2) . . . . O1_50 C1_50 C4_50 F9_50 73(2) . . . . C2_50 C1_50 C4_50 F9_50 -47(2) . . . . C3_50 C1_50 C4_50 F9_50 -167.4(18) . . . . O1_38 Al9 O1_40 C1_40 57(3) . . . . O1_50 Al9 O1_40 C1_40 -68(3) . . . . O1_41 Al9 O1_40 C1_40 175(2) . . . . O1_39 Al9 O1_40 C1_40 -65(3) . . . . Al9 O1_40 C1_40 C4_40 127(2) . . . . Al9 O1_40 C1_40 C3_40 7(3) . . . . Al9 O1_40 C1_40 C2_40 -112(2) . . . . O1_40 C1_40 C2_40 F3_40 -50.6(15) . . . . C4_40 C1_40 C2_40 F3_40 70.5(14) . . . . C3_40 C1_40 C2_40 F3_40 -168.8(12) . . . . O1_40 C1_40 C2_40 F2_40 74.7(15) . . . . C4_40 C1_40 C2_40 F2_40 -164.2(12) . . . . C3_40 C1_40 C2_40 F2_40 -43.5(15) . . . . O1_40 C1_40 C2_40 F1_40 -165.7(11) . . . . C4_40 C1_40 C2_40 F1_40 -44.6(14) . . . . C3_40 C1_40 C2_40 F1_40 76.1(13) . . . . O1_40 C1_40 C3_40 F5_40 -168.0(13) . . . . C4_40 C1_40 C3_40 F5_40 73.6(15) . . . . C2_40 C1_40 C3_40 F5_40 -46.5(15) . . . . O1_40 C1_40 C3_40 F4_40 -50.0(15) . . . . C4_40 C1_40 C3_40 F4_40 -168.4(12) . . . . C2_40 C1_40 C3_40 F4_40 71.5(14) . . . . O1_40 C1_40 C3_40 F6_40 71.2(14) . . . . C4_40 C1_40 C3_40 F6_40 -47.2(14) . . . . C2_40 C1_40 C3_40 F6_40 -167.2(11) . . . . O1_40 C1_40 C4_40 F7_40 -163.5(13) . . . . C3_40 C1_40 C4_40 F7_40 -46.4(15) . . . . C2_40 C1_40 C4_40 F7_40 73.4(14) . . . . O1_40 C1_40 C4_40 F9_40 75.9(13) . . . . C3_40 C1_40 C4_40 F9_40 -166.9(11) . . . . C2_40 C1_40 C4_40 F9_40 -47.1(14) . . . . O1_40 C1_40 C4_40 F8_40 -43.3(15) . . . . C3_40 C1_40 C4_40 F8_40 73.9(13) . . . . C2_40 C1_40 C4_40 F8_40 -166.3(11) . . . . O1_40 Al9 O1_41 C1_41 52.8(18) . . . . O1_38 Al9 O1_41 C1_41 175.2(17) . . . . O1_50 Al9 O1_41 C1_41 -77(2) . . . . O1_39 Al9 O1_41 C1_41 -63.2(18) . . . . Al9 O1_41 C1_41 C2_41 -131.4(16) . . . . Al9 O1_41 C1_41 C4_41 108.0(17) . . . . Al9 O1_41 C1_41 C3_41 -11(2) . . . . O1_41 C1_41 C2_41 F2_41 162.1(12) . . . . C4_41 C1_41 C2_41 F2_41 -75.9(14) . . . . C3_41 C1_41 C2_41 F2_41 39.4(15) . . . . O1_41 C1_41 C2_41 F3_41 40.4(14) . . . . C4_41 C1_41 C2_41 F3_41 162.5(11) . . . . C3_41 C1_41 C2_41 F3_41 -82.2(12) . . . . O1_41 C1_41 C2_41 F1_41 -77.2(12) . . . . C4_41 C1_41 C2_41 F1_41 44.8(12) . . . . C3_41 C1_41 C2_41 F1_41 160.2(10) . . . . O1_41 C1_41 C3_41 F6_41 38.7(14) . . . . C2_41 C1_41 C3_41 F6_41 159.6(10) . . . . C4_41 C1_41 C3_41 F6_41 -83.2(12) . . . . O1_41 C1_41 C3_41 F4_41 158.8(10) . . . . C2_41 C1_41 C3_41 F4_41 -80.3(12) . . . . C4_41 C1_41 C3_41 F4_41 37.0(13) . . . . O1_41 C1_41 C3_41 F5_41 -81.0(12) . . . . C2_41 C1_41 C3_41 F5_41 39.9(12) . . . . C4_41 C1_41 C3_41 F5_41 157.2(10) . . . . O1_41 C1_41 C4_41 F8_41 43.0(15) . . . . C2_41 C1_41 C4_41 F8_41 -77.6(14) . . . . C3_41 C1_41 C4_41 F8_41 165.1(11) . . . . O1_41 C1_41 C4_41 F9_41 -78.7(13) . . . . C2_41 C1_41 C4_41 F9_41 160.7(11) . . . . C3_41 C1_41 C4_41 F9_41 43.4(13) . . . . O1_41 C1_41 C4_41 F7_41 160.9(11) . . . . C2_41 C1_41 C4_41 F7_41 40.3(14) . . . . C3_41 C1_41 C4_41 F7_41 -76.9(12) . . . . O1_47 Al10 O1_44 C1_44 74.0(16) . . . . O1_46 Al10 O1_44 C1_44 -41.9(16) . . . . O1_45 Al10 O1_44 C1_44 -166.8(15) . . . . Al10 O1_44 C1_44 C4_44 103.8(16) . . . . Al10 O1_44 C1_44 C2_44 -21(2) . . . . Al10 O1_44 C1_44 C3_44 -137.7(13) . . . . O1_44 C1_44 C2_44 F3_44 -166.5(11) . . . . C4_44 C1_44 C2_44 F3_44 70.2(14) . . . . C3_44 C1_44 C2_44 F3_44 -49.2(14) . . . . O1_44 C1_44 C2_44 F2_44 -35.5(13) . . . . C4_44 C1_44 C2_44 F2_44 -158.9(10) . . . . C3_44 C1_44 C2_44 F2_44 81.8(11) . . . . O1_44 C1_44 C2_44 F1_44 76.4(12) . . . . C4_44 C1_44 C2_44 F1_44 -46.9(12) . . . . C3_44 C1_44 C2_44 F1_44 -166.3(9) . . . . O1_44 C1_44 C3_44 F6_44 -39.4(13) . . . . C4_44 C1_44 C3_44 F6_44 79.3(12) . . . . C2_44 C1_44 C3_44 F6_44 -159.7(10) . . . . O1_44 C1_44 C3_44 F5_44 -161.7(10) . . . . C4_44 C1_44 C3_44 F5_44 -43.0(13) . . . . C2_44 C1_44 C3_44 F5_44 78.0(12) . . . . O1_44 C1_44 C3_44 F4_44 76.4(12) . . . . C4_44 C1_44 C3_44 F4_44 -165.0(10) . . . . C2_44 C1_44 C3_44 F4_44 -44.0(12) . . . . O1_44 C1_44 C4_44 F9_44 -43.9(14) . . . . C2_44 C1_44 C4_44 F9_44 80.8(13) . . . . C3_44 C1_44 C4_44 F9_44 -161.2(12) . . . . O1_44 C1_44 C4_44 F7_44 -165.4(11) . . . . C2_44 C1_44 C4_44 F7_44 -40.7(14) . . . . C3_44 C1_44 C4_44 F7_44 77.3(13) . . . . O1_44 C1_44 C4_44 F8_44 75.9(12) . . . . C2_44 C1_44 C4_44 F8_44 -159.4(10) . . . . C3_44 C1_44 C4_44 F8_44 -41.4(13) . . . . O1_47 Al10 O1_45 C1_45 160.8(14) . . . . O1_46 Al10 O1_45 C1_45 -81.6(15) . . . . O1_44 Al10 O1_45 C1_45 38.5(16) . . . . Al10 O1_45 C1_45 C2_45 58.7(18) . . . . Al10 O1_45 C1_45 C4_45 -63.3(18) . . . . Al10 O1_45 C1_45 C3_45 178.1(12) . . . . O1_45 C1_45 C2_45 F2_45 74.6(12) . . . . C4_45 C1_45 C2_45 F2_45 -162.4(10) . . . . C3_45 C1_45 C2_45 F2_45 -43.7(13) . . . . O1_45 C1_45 C2_45 F3_45 -167.3(10) . . . . C4_45 C1_45 C2_45 F3_45 -44.2(13) . . . . C3_45 C1_45 C2_45 F3_45 74.5(13) . . . . O1_45 C1_45 C2_45 F1_45 -46.1(13) . . . . C4_45 C1_45 C2_45 F1_45 77.0(12) . . . . C3_45 C1_45 C2_45 F1_45 -164.4(10) . . . . O1_45 C1_45 C3_45 F5_45 -165.0(10) . . . . C2_45 C1_45 C3_45 F5_45 -45.3(13) . . . . C4_45 C1_45 C3_45 F5_45 74.3(12) . . . . O1_45 C1_45 C3_45 F6_45 74.9(12) . . . . C2_45 C1_45 C3_45 F6_45 -165.3(10) . . . . C4_45 C1_45 C3_45 F6_45 -45.7(13) . . . . O1_45 C1_45 C3_45 F4_45 -44.6(13) . . . . C2_45 C1_45 C3_45 F4_45 75.2(12) . . . . C4_45 C1_45 C3_45 F4_45 -165.3(10) . . . . O1_45 C1_45 C4_45 F8_45 -39.3(12) . . . . C2_45 C1_45 C4_45 F8_45 -161.5(9) . . . . C3_45 C1_45 C4_45 F8_45 79.0(11) . . . . O1_45 C1_45 C4_45 F9_45 -158.7(10) . . . . C2_45 C1_45 C4_45 F9_45 79.0(12) . . . . C3_45 C1_45 C4_45 F9_45 -40.5(13) . . . . O1_45 C1_45 C4_45 F7_45 78.2(12) . . . . C2_45 C1_45 C4_45 F7_45 -44.0(12) . . . . C3_45 C1_45 C4_45 F7_45 -163.5(9) . . . . O1_47 Al10 O1_46 C1_46 42.3(16) . . . . O1_44 Al10 O1_46 C1_46 162.7(15) . . . . O1_45 Al10 O1_46 C1_46 -76.3(16) . . . . Al10 O1_46 C1_46 C4_46 58.6(18) . . . . Al10 O1_46 C1_46 C3_46 -177.9(12) . . . . Al10 O1_46 C1_46 C2_46 -62.2(18) . . . . O1_46 C1_46 C2_46 F2_46 -38.3(13) . . . . C4_46 C1_46 C2_46 F2_46 -160.3(10) . . . . C3_46 C1_46 C2_46 F2_46 78.8(12) . . . . O1_46 C1_46 C2_46 F3_46 -156.2(9) . . . . C4_46 C1_46 C2_46 F3_46 81.8(11) . . . . C3_46 C1_46 C2_46 F3_46 -39.1(12) . . . . O1_46 C1_46 C2_46 F1_46 83.5(11) . . . . C4_46 C1_46 C2_46 F1_46 -38.5(12) . . . . C3_46 C1_46 C2_46 F1_46 -159.4(9) . . . . O1_46 C1_46 C3_46 F6_46 -47.4(13) . . . . C4_46 C1_46 C3_46 F6_46 76.0(12) . . . . C2_46 C1_46 C3_46 F6_46 -164.5(10) . . . . O1_46 C1_46 C3_46 F5_46 -162.3(11) . . . . C4_46 C1_46 C3_46 F5_46 -38.9(14) . . . . C2_46 C1_46 C3_46 F5_46 80.6(12) . . . . O1_46 C1_46 C3_46 F4_46 75.6(12) . . . . C4_46 C1_46 C3_46 F4_46 -161.0(10) . . . . C2_46 C1_46 C3_46 F4_46 -41.5(12) . . . . O1_46 C1_46 C4_46 F9_46 -43.4(13) . . . . C3_46 C1_46 C4_46 F9_46 -165.3(10) . . . . C2_46 C1_46 C4_46 F9_46 77.0(11) . . . . O1_46 C1_46 C4_46 F7_46 -158.7(10) . . . . C3_46 C1_46 C4_46 F7_46 79.5(13) . . . . C2_46 C1_46 C4_46 F7_46 -38.3(13) . . . . O1_46 C1_46 C4_46 F8_46 77.9(11) . . . . C3_46 C1_46 C4_46 F8_46 -44.0(12) . . . . C2_46 C1_46 C4_46 F8_46 -161.7(9) . . . . O1_46 Al10 O1_47 C1_47 -164.4(15) . . . . O1_44 Al10 O1_47 C1_47 78.8(16) . . . . O1_45 Al10 O1_47 C1_47 -41.0(16) . . . . Al10 O1_47 C1_47 C2_47 -167.3(12) . . . . Al10 O1_47 C1_47 C4_47 -46.7(19) . . . . Al10 O1_47 C1_47 C3_47 72.8(17) . . . . O1_47 C1_47 C2_47 F1_47 44.7(13) . . . . C4_47 C1_47 C2_47 F1_47 -76.1(12) . . . . C3_47 C1_47 C2_47 F1_47 164.5(10) . . . . O1_47 C1_47 C2_47 F3_47 167.1(10) . . . . C4_47 C1_47 C2_47 F3_47 46.3(13) . . . . C3_47 C1_47 C2_47 F3_47 -73.1(12) . . . . O1_47 C1_47 C2_47 F2_47 -74.8(12) . . . . C4_47 C1_47 C2_47 F2_47 164.4(10) . . . . C3_47 C1_47 C2_47 F2_47 45.0(13) . . . . O1_47 C1_47 C3_47 F5_47 43.1(13) . . . . C2_47 C1_47 C3_47 F5_47 -75.6(12) . . . . C4_47 C1_47 C3_47 F5_47 163.9(10) . . . . O1_47 C1_47 C3_47 F6_47 163.5(10) . . . . C2_47 C1_47 C3_47 F6_47 44.7(13) . . . . C4_47 C1_47 C3_47 F6_47 -75.7(12) . . . . O1_47 C1_47 C3_47 F4_47 -76.4(12) . . . . C2_47 C1_47 C3_47 F4_47 164.9(10) . . . . C4_47 C1_47 C3_47 F4_47 44.4(13) . . . . O1_47 C1_47 C4_47 F8_47 -77.5(13) . . . . C2_47 C1_47 C4_47 F8_47 41.8(13) . . . . C3_47 C1_47 C4_47 F8_47 162.1(10) . . . . O1_47 C1_47 C4_47 F9_47 160.4(11) . . . . C2_47 C1_47 C4_47 F9_47 -80.3(13) . . . . C3_47 C1_47 C4_47 F9_47 40.0(14) . . . . O1_47 C1_47 C4_47 F7_47 40.8(14) . . . . C2_47 C1_47 C4_47 F7_47 160.1(11) . . . . C3_47 C1_47 C4_47 F7_47 -79.6(13) . . . . O1_53 Al11 O1_51 C1_51 -164.1(15) . . . . O1_54 Al11 O1_51 C1_51 -45.6(16) . . . . O1_52 Al11 O1_51 C1_51 75.5(16) . . . . Al11 O1_51 C1_51 C4_51 -62.4(18) . . . . Al11 O1_51 C1_51 C2_51 58.5(18) . . . . Al11 O1_51 C1_51 C3_51 178.1(13) . . . . O1_51 C1_51 C2_51 F3_51 162.0(9) . . . . C4_51 C1_51 C2_51 F3_51 -75.3(11) . . . . C3_51 C1_51 C2_51 F3_51 44.1(12) . . . . O1_51 C1_51 C2_51 F2_51 40.7(12) . . . . C4_51 C1_51 C2_51 F2_51 163.4(9) . . . . C3_51 C1_51 C2_51 F2_51 -77.2(11) . . . . O1_51 C1_51 C2_51 F1_51 -76.2(12) . . . . C4_51 C1_51 C2_51 F1_51 46.5(11) . . . . C3_51 C1_51 C2_51 F1_51 165.9(9) . . . . O1_51 C1_51 C3_51 F6_51 46.1(13) . . . . C4_51 C1_51 C3_51 F6_51 -74.5(12) . . . . C2_51 C1_51 C3_51 F6_51 167.0(10) . . . . O1_51 C1_51 C3_51 F4_51 -73.0(12) . . . . C4_51 C1_51 C3_51 F4_51 166.4(9) . . . . C2_51 C1_51 C3_51 F4_51 47.8(12) . . . . O1_51 C1_51 C3_51 F5_51 168.0(10) . . . . C4_51 C1_51 C3_51 F5_51 47.4(13) . . . . C2_51 C1_51 C3_51 F5_51 -71.1(12) . . . . O1_51 C1_51 C4_51 F8_51 -75.9(12) . . . . C2_51 C1_51 C4_51 F8_51 161.3(9) . . . . C3_51 C1_51 C4_51 F8_51 41.9(12) . . . . O1_51 C1_51 C4_51 F7_51 162.9(9) . . . . C2_51 C1_51 C4_51 F7_51 40.2(12) . . . . C3_51 C1_51 C4_51 F7_51 -79.3(12) . . . . O1_51 C1_51 C4_51 F9_51 43.0(12) . . . . C2_51 C1_51 C4_51 F9_51 -79.7(11) . . . . C3_51 C1_51 C4_51 F9_51 160.8(9) . . . . O1_53 Al11 O1_52 C1_52 -39.0(18) . . . . O1_54 Al11 O1_52 C1_52 -157.6(16) . . . . O1_51 Al11 O1_52 C1_52 81.0(17) . . . . Al11 O1_52 C1_52 C3_52 59(2) . . . . Al11 O1_52 C1_52 C2_52 -63.3(19) . . . . Al11 O1_52 C1_52 C4_52 178.0(14) . . . . O1_52 C1_52 C2_52 F2_52 43.8(13) . . . . C3_52 C1_52 C2_52 F2_52 -77.9(12) . . . . C4_52 C1_52 C2_52 F2_52 161.4(10) . . . . O1_52 C1_52 C2_52 F1_52 -77.1(12) . . . . C3_52 C1_52 C2_52 F1_52 161.1(10) . . . . C4_52 C1_52 C2_52 F1_52 40.5(12) . . . . O1_52 C1_52 C2_52 F3_52 163.9(10) . . . . C3_52 C1_52 C2_52 F3_52 42.2(13) . . . . C4_52 C1_52 C2_52 F3_52 -78.5(12) . . . . O1_52 C1_52 C3_52 F5_52 159.4(11) . . . . C2_52 C1_52 C3_52 F5_52 -78.4(13) . . . . C4_52 C1_52 C3_52 F5_52 42.0(14) . . . . O1_52 C1_52 C3_52 F4_52 -79.7(13) . . . . C2_52 C1_52 C3_52 F4_52 42.5(13) . . . . C4_52 C1_52 C3_52 F4_52 162.9(10) . . . . O1_52 C1_52 C3_52 F6_52 40.8(13) . . . . C2_52 C1_52 C3_52 F6_52 163.0(10) . . . . C4_52 C1_52 C3_52 F6_52 -76.5(12) . . . . O1_52 C1_52 C4_52 F9_52 43.5(13) . . . . C3_52 C1_52 C4_52 F9_52 162.3(10) . . . . C2_52 C1_52 C4_52 F9_52 -76.0(12) . . . . O1_52 C1_52 C4_52 F7_52 165.6(10) . . . . C3_52 C1_52 C4_52 F7_52 -75.7(12) . . . . C2_52 C1_52 C4_52 F7_52 46.1(13) . . . . O1_52 C1_52 C4_52 F8_52 -76.6(12) . . . . C3_52 C1_52 C4_52 F8_52 42.2(13) . . . . C2_52 C1_52 C4_52 F8_52 163.9(10) . . . . O1_54 Al11 O1_53 C1_53 -78.3(17) . . . . O1_51 Al11 O1_53 C1_53 39.4(17) . . . . O1_52 Al11 O1_53 C1_53 164.0(16) . . . . Al11 O1_53 C1_53 C3_53 -77.4(18) . . . . Al11 O1_53 C1_53 C2_53 45(2) . . . . Al11 O1_53 C1_53 C4_53 162.1(13) . . . . O1_53 C1_53 C2_53 F3_53 -168.6(10) . . . . C3_53 C1_53 C2_53 F3_53 -45.8(13) . . . . C4_53 C1_53 C2_53 F3_53 75.0(12) . . . . O1_53 C1_53 C2_53 F2_53 -45.3(13) . . . . C3_53 C1_53 C2_53 F2_53 77.4(11) . . . . C4_53 C1_53 C2_53 F2_53 -161.8(9) . . . . O1_53 C1_53 C2_53 F1_53 72.5(12) . . . . C3_53 C1_53 C2_53 F1_53 -164.8(9) . . . . C4_53 C1_53 C2_53 F1_53 -44.0(12) . . . . O1_53 C1_53 C3_53 F6_53 -40.3(12) . . . . C2_53 C1_53 C3_53 F6_53 -162.3(9) . . . . C4_53 C1_53 C3_53 F6_53 78.2(11) . . . . O1_53 C1_53 C3_53 F5_53 -162.3(10) . . . . C2_53 C1_53 C3_53 F5_53 75.7(11) . . . . C4_53 C1_53 C3_53 F5_53 -43.8(12) . . . . O1_53 C1_53 C3_53 F4_53 78.5(12) . . . . C2_53 C1_53 C3_53 F4_53 -43.5(12) . . . . C4_53 C1_53 C3_53 F4_53 -162.9(9) . . . . O1_53 C1_53 C4_53 F9_53 -41.1(13) . . . . C3_53 C1_53 C4_53 F9_53 -162.1(10) . . . . C2_53 C1_53 C4_53 F9_53 77.2(12) . . . . O1_53 C1_53 C4_53 F8_53 78.1(11) . . . . C3_53 C1_53 C4_53 F8_53 -42.9(12) . . . . C2_53 C1_53 C4_53 F8_53 -163.7(9) . . . . O1_53 C1_53 C4_53 F7_53 -162.7(10) . . . . C3_53 C1_53 C4_53 F7_53 76.2(12) . . . . C2_53 C1_53 C4_53 F7_53 -44.5(12) . . . . O1_53 Al11 O1_54 C1_54 -98.0(15) . . . . O1_51 Al11 O1_54 C1_54 145.0(14) . . . . O1_52 Al11 O1_54 C1_54 19.8(16) . . . . Al11 O1_54 C1_54 C3_54 38.2(18) . . . . Al11 O1_54 C1_54 C4_54 157.4(12) . . . . Al11 O1_54 C1_54 C2_54 -82.7(16) . . . . O1_54 C1_54 C2_54 F3_54 41.2(12) . . . . C3_54 C1_54 C2_54 F3_54 -81.9(11) . . . . C4_54 C1_54 C2_54 F3_54 161.1(9) . . . . O1_54 C1_54 C2_54 F2_54 -78.4(11) . . . . C3_54 C1_54 C2_54 F2_54 158.5(9) . . . . C4_54 C1_54 C2_54 F2_54 41.5(12) . . . . O1_54 C1_54 C2_54 F1_54 159.8(9) . . . . C3_54 C1_54 C2_54 F1_54 36.7(12) . . . . C4_54 C1_54 C2_54 F1_54 -80.3(11) . . . . O1_54 C1_54 C3_54 F6_54 40.3(13) . . . . C4_54 C1_54 C3_54 F6_54 -79.8(11) . . . . C2_54 C1_54 C3_54 F6_54 162.3(10) . . . . O1_54 C1_54 C3_54 F5_54 160.9(10) . . . . C4_54 C1_54 C3_54 F5_54 40.8(12) . . . . C2_54 C1_54 C3_54 F5_54 -77.1(11) . . . . O1_54 C1_54 C3_54 F4_54 -79.0(12) . . . . C4_54 C1_54 C3_54 F4_54 160.9(9) . . . . C2_54 C1_54 C3_54 F4_54 42.9(12) . . . . O1_54 C1_54 C4_54 F9_54 42.7(12) . . . . C3_54 C1_54 C4_54 F9_54 164.7(9) . . . . C2_54 C1_54 C4_54 F9_54 -77.9(11) . . . . O1_54 C1_54 C4_54 F7_54 162.8(9) . . . . C3_54 C1_54 C4_54 F7_54 -75.2(11) . . . . C2_54 C1_54 C4_54 F7_54 42.2(12) . . . . O1_54 C1_54 C4_54 F8_54 -75.7(11) . . . . C3_54 C1_54 C4_54 F8_54 46.3(11) . . . . C2_54 C1_54 C4_54 F8_54 163.7(9) . . . . O1_57 Al12 O1_55 C1_55 -77.0(15) . . . . O1_56 Al12 O1_55 C1_55 42.9(16) . . . . O1_58 Al12 O1_55 C1_55 166.1(14) . . . . Al12 O1_55 C1_55 C4_55 178.2(12) . . . . Al12 O1_55 C1_55 C3_55 57.4(17) . . . . Al12 O1_55 C1_55 C2_55 -62.5(17) . . . . F9_55 C4_55 C1_55 O1_55 -43.2(12) . . . . F7_55 C4_55 C1_55 O1_55 76.0(11) . . . . F8_55 C4_55 C1_55 O1_55 -163.2(9) . . . . F9_55 C4_55 C1_55 C3_55 76.8(11) . . . . F7_55 C4_55 C1_55 C3_55 -163.9(9) . . . . F8_55 C4_55 C1_55 C3_55 -43.1(12) . . . . F9_55 C4_55 C1_55 C2_55 -163.1(9) . . . . F7_55 C4_55 C1_55 C2_55 -43.9(12) . . . . F8_55 C4_55 C1_55 C2_55 76.9(11) . . . . F6_55 C3_55 C1_55 O1_55 72.4(11) . . . . F4_55 C3_55 C1_55 O1_55 -45.3(11) . . . . F5_55 C3_55 C1_55 O1_55 -165.6(9) . . . . F6_55 C3_55 C1_55 C4_55 -47.5(11) . . . . F4_55 C3_55 C1_55 C4_55 -165.2(9) . . . . F5_55 C3_55 C1_55 C4_55 74.6(11) . . . . F6_55 C3_55 C1_55 C2_55 -167.3(9) . . . . F4_55 C3_55 C1_55 C2_55 74.9(10) . . . . F5_55 C3_55 C1_55 C2_55 -45.3(11) . . . . F2_55 C2_55 C1_55 O1_55 75.1(12) . . . . F3_55 C2_55 C1_55 O1_55 -163.3(10) . . . . F1_55 C2_55 C1_55 O1_55 -43.3(12) . . . . F2_55 C2_55 C1_55 C4_55 -165.5(9) . . . . F3_55 C2_55 C1_55 C4_55 -43.9(12) . . . . F1_55 C2_55 C1_55 C4_55 76.0(11) . . . . F2_55 C2_55 C1_55 C3_55 -44.8(12) . . . . F3_55 C2_55 C1_55 C3_55 76.8(11) . . . . F1_55 C2_55 C1_55 C3_55 -163.2(9) . . . . O1_57 Al12 O1_56 C1_56 -29.3(17) . . . . O1_55 Al12 O1_56 C1_56 -151.8(15) . . . . O1_58 Al12 O1_56 C1_56 89.1(16) . . . . Al12 O1_56 C1_56 C4_56 89.5(17) . . . . Al12 O1_56 C1_56 C2_56 -148.6(14) . . . . Al12 O1_56 C1_56 C3_56 -30.1(19) . . . . O1_56 C1_56 C2_56 F3_56 -40.0(12) . . . . C4_56 C1_56 C2_56 F3_56 82.1(12) . . . . C3_56 C1_56 C2_56 F3_56 -160.7(10) . . . . O1_56 C1_56 C2_56 F2_56 -161.9(10) . . . . C4_56 C1_56 C2_56 F2_56 -39.8(13) . . . . C3_56 C1_56 C2_56 F2_56 77.3(12) . . . . O1_56 C1_56 C2_56 F1_56 78.6(11) . . . . C4_56 C1_56 C2_56 F1_56 -159.3(9) . . . . C3_56 C1_56 C2_56 F1_56 -42.2(11) . . . . O1_56 C1_56 C3_56 F5_56 -155.6(10) . . . . C4_56 C1_56 C3_56 F5_56 82.6(12) . . . . C2_56 C1_56 C3_56 F5_56 -36.8(13) . . . . O1_56 C1_56 C3_56 F4_56 -36.5(12) . . . . C4_56 C1_56 C3_56 F4_56 -158.3(9) . . . . C2_56 C1_56 C3_56 F4_56 82.3(11) . . . . O1_56 C1_56 C3_56 F6_56 81.1(11) . . . . C4_56 C1_56 C3_56 F6_56 -40.7(12) . . . . C2_56 C1_56 C3_56 F6_56 -160.1(9) . . . . O1_56 C1_56 C4_56 F8_56 -40.4(13) . . . . C2_56 C1_56 C4_56 F8_56 -160.9(10) . . . . C3_56 C1_56 C4_56 F8_56 81.7(11) . . . . O1_56 C1_56 C4_56 F7_56 -163.4(10) . . . . C2_56 C1_56 C4_56 F7_56 76.1(12) . . . . C3_56 C1_56 C4_56 F7_56 -41.4(12) . . . . O1_56 C1_56 C4_56 F9_56 78.1(12) . . . . C2_56 C1_56 C4_56 F9_56 -42.4(12) . . . . C3_56 C1_56 C4_56 F9_56 -159.8(9) . . . . O1_56 Al12 O1_57 C1_57 154.6(15) . . . . O1_55 Al12 O1_57 C1_57 -85.9(16) . . . . O1_58 Al12 O1_57 C1_57 31.5(17) . . . . Al12 O1_57 C1_57 C4_57 23(2) . . . . Al12 O1_57 C1_57 C2_57 -99.3(16) . . . . Al12 O1_57 C1_57 C3_57 143.6(14) . . . . O1_57 C1_57 C2_57 F1_57 47.8(11) . . . . C4_57 C1_57 C2_57 F1_57 -76.2(10) . . . . C3_57 C1_57 C2_57 F1_57 165.0(8) . . . . O1_57 C1_57 C2_57 F3_57 164.1(9) . . . . C4_57 C1_57 C2_57 F3_57 40.1(11) . . . . C3_57 C1_57 C2_57 F3_57 -78.7(10) . . . . O1_57 C1_57 C2_57 F2_57 -76.5(11) . . . . C4_57 C1_57 C2_57 F2_57 159.6(9) . . . . C3_57 C1_57 C2_57 F2_57 40.8(11) . . . . O1_57 C1_57 C3_57 F6_57 -80.2(10) . . . . C4_57 C1_57 C3_57 F6_57 42.0(11) . . . . C2_57 C1_57 C3_57 F6_57 161.4(8) . . . . O1_57 C1_57 C3_57 F4_57 39.7(11) . . . . C4_57 C1_57 C3_57 F4_57 161.8(9) . . . . C2_57 C1_57 C3_57 F4_57 -78.7(10) . . . . O1_57 C1_57 C3_57 F5_57 158.4(9) . . . . C4_57 C1_57 C3_57 F5_57 -79.4(11) . . . . C2_57 C1_57 C3_57 F5_57 40.0(11) . . . . O1_57 C1_57 C4_57 F7_57 158.7(9) . . . . C2_57 C1_57 C4_57 F7_57 -78.8(11) . . . . C3_57 C1_57 C4_57 F7_57 39.2(12) . . . . O1_57 C1_57 C4_57 F9_57 39.3(12) . . . . C2_57 C1_57 C4_57 F9_57 161.7(8) . . . . C3_57 C1_57 C4_57 F9_57 -80.3(10) . . . . O1_57 C1_57 C4_57 F8_57 -80.5(11) . . . . C2_57 C1_57 C4_57 F8_57 41.9(11) . . . . C3_57 C1_57 C4_57 F8_57 159.9(8) . . . . O1_57 Al12 O1_58 C1_58 -168.1(14) . . . . O1_56 Al12 O1_58 C1_58 72.3(16) . . . . O1_55 Al12 O1_58 C1_58 -47.1(16) . . . . Al12 O1_58 C1_58 C3_58 -178.0(12) . . . . Al12 O1_58 C1_58 C4_58 63.5(17) . . . . Al12 O1_58 C1_58 C2_58 -56.4(18) . . . . O1_58 C1_58 C2_58 F2_58 -74.4(11) . . . . C3_58 C1_58 C2_58 F2_58 45.8(11) . . . . C4_58 C1_58 C2_58 F2_58 164.6(9) . . . . O1_58 C1_58 C2_58 F1_58 44.4(13) . . . . C3_58 C1_58 C2_58 F1_58 164.6(9) . . . . C4_58 C1_58 C2_58 F1_58 -76.5(11) . . . . O1_58 C1_58 C2_58 F3_58 166.2(10) . . . . C3_58 C1_58 C2_58 F3_58 -73.6(12) . . . . C4_58 C1_58 C2_58 F3_58 45.2(12) . . . . O1_58 C1_58 C3_58 F6_58 -75.7(11) . . . . C4_58 C1_58 C3_58 F6_58 43.8(11) . . . . C2_58 C1_58 C3_58 F6_58 162.5(9) . . . . O1_58 C1_58 C3_58 F5_58 162.2(9) . . . . C4_58 C1_58 C3_58 F5_58 -78.4(11) . . . . C2_58 C1_58 C3_58 F5_58 40.4(12) . . . . O1_58 C1_58 C3_58 F4_58 41.3(11) . . . . C4_58 C1_58 C3_58 F4_58 160.8(9) . . . . C2_58 C1_58 C3_58 F4_58 -80.5(11) . . . . O1_58 C1_58 C4_58 F9_58 160.0(10) . . . . C3_58 C1_58 C4_58 F9_58 41.7(12) . . . . C2_58 C1_58 C4_58 F9_58 -78.5(11) . . . . O1_58 C1_58 C4_58 F8_58 39.5(12) . . . . C3_58 C1_58 C4_58 F8_58 -78.8(10) . . . . C2_58 C1_58 C4_58 F8_58 161.0(9) . . . . O1_58 C1_58 C4_58 F7_58 -77.7(11) . . . . C3_58 C1_58 C4_58 F7_58 163.9(9) . . . . C2_58 C1_58 C4_58 F7_58 43.8(11) . . . . O1_62 Al13 O1_59 C1_59 -47.4(14) . . . . O1_60 Al13 O1_59 C1_59 73.7(13) . . . . O1_61 Al13 O1_59 C1_59 -169.5(12) . . . . Al13 O1_59 C1_59 C2_59 -177.3(10) . . . . Al13 O1_59 C1_59 C4_59 62.0(16) . . . . Al13 O1_59 C1_59 C3_59 -59.3(15) . . . . O1_59 C1_59 C2_59 F2_59 41.7(12) . . . . C4_59 C1_59 C2_59 F2_59 163.2(10) . . . . C3_59 C1_59 C2_59 F2_59 -75.8(11) . . . . O1_59 C1_59 C2_59 F3_59 160.6(9) . . . . C4_59 C1_59 C2_59 F3_59 -77.9(12) . . . . C3_59 C1_59 C2_59 F3_59 43.1(12) . . . . O1_59 C1_59 C2_59 F1_59 -78.4(11) . . . . C4_59 C1_59 C2_59 F1_59 43.1(12) . . . . C3_59 C1_59 C2_59 F1_59 164.1(9) . . . . O1_59 C1_59 C3_59 F5_59 167.0(9) . . . . C2_59 C1_59 C3_59 F5_59 -76.1(11) . . . . C4_59 C1_59 C3_59 F5_59 44.9(12) . . . . O1_59 C1_59 C3_59 F6_59 46.3(12) . . . . C2_59 C1_59 C3_59 F6_59 163.2(9) . . . . C4_59 C1_59 C3_59 F6_59 -75.7(11) . . . . O1_59 C1_59 C3_59 F4_59 -72.8(11) . . . . C2_59 C1_59 C3_59 F4_59 44.1(12) . . . . C4_59 C1_59 C3_59 F4_59 165.2(9) . . . . O1_59 C1_59 C4_59 F8_59 162.1(9) . . . . C2_59 C1_59 C4_59 F8_59 42.9(12) . . . . C3_59 C1_59 C4_59 F8_59 -77.6(11) . . . . O1_59 C1_59 C4_59 F9_59 -77.0(12) . . . . C2_59 C1_59 C4_59 F9_59 163.8(9) . . . . C3_59 C1_59 C4_59 F9_59 43.3(12) . . . . O1_59 C1_59 C4_59 F7_59 42.3(12) . . . . C2_59 C1_59 C4_59 F7_59 -76.9(11) . . . . C3_59 C1_59 C4_59 F7_59 162.6(9) . . . . O1_62 Al13 O1_60 C1_60 -161.5(15) . . . . O1_59 Al13 O1_60 C1_60 77.6(16) . . . . O1_61 Al13 O1_60 C1_60 -40.0(17) . . . . Al13 O1_60 C1_60 C2_60 -12(2) . . . . Al13 O1_60 C1_60 C3_60 -132.3(14) . . . . Al13 O1_60 C1_60 C4_60 109.3(15) . . . . O1_60 C1_60 C2_60 F1_60 79.5(11) . . . . C3_60 C1_60 C2_60 F1_60 -158.9(8) . . . . C4_60 C1_60 C2_60 F1_60 -41.5(11) . . . . O1_60 C1_60 C2_60 F3_60 -157.8(9) . . . . C3_60 C1_60 C2_60 F3_60 -36.1(12) . . . . C4_60 C1_60 C2_60 F3_60 81.2(11) . . . . O1_60 C1_60 C2_60 F2_60 -38.3(12) . . . . C3_60 C1_60 C2_60 F2_60 83.3(10) . . . . C4_60 C1_60 C2_60 F2_60 -159.3(8) . . . . O1_60 C1_60 C3_60 F6_60 -42.3(12) . . . . C2_60 C1_60 C3_60 F6_60 -165.5(9) . . . . C4_60 C1_60 C3_60 F6_60 76.6(11) . . . . O1_60 C1_60 C3_60 F4_60 76.3(11) . . . . C2_60 C1_60 C3_60 F4_60 -47.0(11) . . . . C4_60 C1_60 C3_60 F4_60 -164.8(9) . . . . O1_60 C1_60 C3_60 F5_60 -162.6(10) . . . . C2_60 C1_60 C3_60 F5_60 74.2(11) . . . . C4_60 C1_60 C3_60 F5_60 -43.7(12) . . . . O1_60 C1_60 C4_60 F9_60 -45.9(12) . . . . C2_60 C1_60 C4_60 F9_60 77.3(10) . . . . C3_60 C1_60 C4_60 F9_60 -165.4(9) . . . . O1_60 C1_60 C4_60 F8_60 73.6(11) . . . . C2_60 C1_60 C4_60 F8_60 -163.2(9) . . . . C3_60 C1_60 C4_60 F8_60 -45.8(11) . . . . O1_60 C1_60 C4_60 F7_60 -167.2(9) . . . . C2_60 C1_60 C4_60 F7_60 -44.0(12) . . . . C3_60 C1_60 C4_60 F7_60 73.3(11) . . . . O1_62 Al13 O1_61 C1_61 -77.9(15) . . . . O1_59 Al13 O1_61 C1_61 40.3(15) . . . . O1_60 Al13 O1_61 C1_61 164.5(14) . . . . Al13 O1_61 C1_61 C3_61 61.9(17) . . . . Al13 O1_61 C1_61 C2_61 -179.0(11) . . . . Al13 O1_61 C1_61 C4_61 -60.7(17) . . . . O1_61 C1_61 C2_61 F3_61 -168.7(9) . . . . C3_61 C1_61 C2_61 F3_61 -48.0(12) . . . . C4_61 C1_61 C2_61 F3_61 71.8(11) . . . . O1_61 C1_61 C2_61 F2_61 -45.6(12) . . . . C3_61 C1_61 C2_61 F2_61 75.1(11) . . . . C4_61 C1_61 C2_61 F2_61 -165.1(9) . . . . O1_61 C1_61 C2_61 F1_61 72.4(11) . . . . C3_61 C1_61 C2_61 F1_61 -166.9(9) . . . . C4_61 C1_61 C2_61 F1_61 -47.0(11) . . . . O1_61 C1_61 C3_61 F4_61 73.2(11) . . . . C2_61 C1_61 C3_61 F4_61 -44.2(11) . . . . C4_61 C1_61 C3_61 F4_61 -163.6(9) . . . . O1_61 C1_61 C3_61 F6_61 -46.7(12) . . . . C2_61 C1_61 C3_61 F6_61 -164.1(9) . . . . C4_61 C1_61 C3_61 F6_61 76.5(11) . . . . O1_61 C1_61 C3_61 F5_61 -166.8(9) . . . . C2_61 C1_61 C3_61 F5_61 75.7(11) . . . . C4_61 C1_61 C3_61 F5_61 -43.6(12) . . . . O1_61 C1_61 C4_61 F9_61 -38.8(12) . . . . C3_61 C1_61 C4_61 F9_61 -162.5(9) . . . . C2_61 C1_61 C4_61 F9_61 78.1(11) . . . . O1_61 C1_61 C4_61 F8_61 81.9(11) . . . . C3_61 C1_61 C4_61 F8_61 -41.8(12) . . . . C2_61 C1_61 C4_61 F8_61 -161.3(9) . . . . O1_61 C1_61 C4_61 F7_61 -158.7(9) . . . . C3_61 C1_61 C4_61 F7_61 77.6(11) . . . . C2_61 C1_61 C4_61 F7_61 -41.9(12) . . . . O1_59 Al13 O1_62 C1_62 168.9(16) . . . . O1_60 Al13 O1_62 C1_62 42.4(18) . . . . O1_61 Al13 O1_62 C1_62 -73.5(17) . . . . Al13 O1_62 C1_62 C2_62 14(2) . . . . Al13 O1_62 C1_62 C4_62 -106.8(16) . . . . Al13 O1_62 C1_62 C3_62 132.9(15) . . . . O1_62 C1_62 C2_62 F3_62 37.7(13) . . . . C4_62 C1_62 C2_62 F3_62 158.3(9) . . . . C3_62 C1_62 C2_62 F3_62 -82.1(11) . . . . O1_62 C1_62 C2_62 F1_62 161.2(10) . . . . C4_62 C1_62 C2_62 F1_62 -78.2(11) . . . . C3_62 C1_62 C2_62 F1_62 41.4(12) . . . . O1_62 C1_62 C2_62 F2_62 -79.9(11) . . . . C4_62 C1_62 C2_62 F2_62 40.7(11) . . . . C3_62 C1_62 C2_62 F2_62 160.3(9) . . . . O1_62 C1_62 C3_62 F6_62 39.8(12) . . . . C2_62 C1_62 C3_62 F6_62 161.0(9) . . . . C4_62 C1_62 C3_62 F6_62 -80.0(11) . . . . O1_62 C1_62 C3_62 F5_62 159.3(10) . . . . C2_62 C1_62 C3_62 F5_62 -79.5(11) . . . . C4_62 C1_62 C3_62 F5_62 39.5(12) . . . . O1_62 C1_62 C3_62 F4_62 -79.5(11) . . . . C2_62 C1_62 C3_62 F4_62 41.7(11) . . . . C4_62 C1_62 C3_62 F4_62 160.7(9) . . . . O1_62 C1_62 C4_62 F7_62 161.7(10) . . . . C2_62 C1_62 C4_62 F7_62 39.7(12) . . . . C3_62 C1_62 C4_62 F7_62 -78.6(12) . . . . O1_62 C1_62 C4_62 F9_62 41.7(12) . . . . C2_62 C1_62 C4_62 F9_62 -80.3(11) . . . . C3_62 C1_62 C4_62 F9_62 161.4(9) . . . . O1_62 C1_62 C4_62 F8_62 -77.2(11) . . . . C2_62 C1_62 C4_62 F8_62 160.9(9) . . . . C3_62 C1_62 C4_62 F8_62 42.6(12) . . . . O1_64 Al14 O1_63 C1_63 -41.0(14) . . . . O1_65 Al14 O1_63 C1_63 -163.7(12) . . . . O1_66 Al14 O1_63 C1_63 78.1(13) . . . . Al14 O1_63 C1_63 C3_63 -172.4(10) . . . . Al14 O1_63 C1_63 C4_63 67.0(15) . . . . Al14 O1_63 C1_63 C2_63 -55.4(16) . . . . O1_63 C1_63 C2_63 F1_63 171.1(10) . . . . C3_63 C1_63 C2_63 F1_63 -72.0(12) . . . . C4_63 C1_63 C2_63 F1_63 47.5(12) . . . . O1_63 C1_63 C2_63 F2_63 48.5(11) . . . . C3_63 C1_63 C2_63 F2_63 165.5(9) . . . . C4_63 C1_63 C2_63 F2_63 -75.1(10) . . . . O1_63 C1_63 C2_63 F3_63 -67.3(12) . . . . C3_63 C1_63 C2_63 F3_63 49.6(11) . . . . C4_63 C1_63 C2_63 F3_63 169.1(9) . . . . O1_63 C1_63 C3_63 F6_63 169.5(9) . . . . C4_63 C1_63 C3_63 F6_63 -68.8(12) . . . . C2_63 C1_63 C3_63 F6_63 50.6(12) . . . . O1_63 C1_63 C3_63 F4_63 47.9(11) . . . . C4_63 C1_63 C3_63 F4_63 169.6(9) . . . . C2_63 C1_63 C3_63 F4_63 -71.0(11) . . . . O1_63 C1_63 C3_63 F5_63 -69.7(11) . . . . C4_63 C1_63 C3_63 F5_63 52.0(11) . . . . C2_63 C1_63 C3_63 F5_63 171.4(9) . . . . O1_63 C1_63 C4_63 F8_63 41.8(13) . . . . C3_63 C1_63 C4_63 F8_63 -77.3(12) . . . . C2_63 C1_63 C4_63 F8_63 164.7(10) . . . . O1_63 C1_63 C4_63 F9_63 164.8(9) . . . . C3_63 C1_63 C4_63 F9_63 45.7(12) . . . . C2_63 C1_63 C4_63 F9_63 -72.4(11) . . . . O1_63 C1_63 C4_63 F7_63 -76.9(11) . . . . C3_63 C1_63 C4_63 F7_63 164.0(9) . . . . C2_63 C1_63 C4_63 F7_63 45.9(11) . . . . O1_65 Al14 O1_64 C1_64 -76.9(14) . . . . O1_66 Al14 O1_64 C1_64 44.2(14) . . . . O1_63 Al14 O1_64 C1_64 165.6(13) . . . . Al14 O1_64 C1_64 C2_64 50.1(16) . . . . Al14 O1_64 C1_64 C3_64 -71.0(15) . . . . Al14 O1_64 C1_64 C4_64 171.2(11) . . . . O1_64 C1_64 C2_64 F3_64 -162.6(9) . . . . C3_64 C1_64 C2_64 F3_64 -42.1(12) . . . . C4_64 C1_64 C2_64 F3_64 78.2(11) . . . . O1_64 C1_64 C2_64 F1_64 73.4(11) . . . . C3_64 C1_64 C2_64 F1_64 -166.0(9) . . . . C4_64 C1_64 C2_64 F1_64 -45.8(12) . . . . O1_64 C1_64 C2_64 F2_64 -44.9(11) . . . . C3_64 C1_64 C2_64 F2_64 75.7(10) . . . . C4_64 C1_64 C2_64 F2_64 -164.1(9) . . . . O1_64 C1_64 C3_64 F4_64 -160.4(8) . . . . C2_64 C1_64 C3_64 F4_64 77.7(10) . . . . C4_64 C1_64 C3_64 F4_64 -43.5(11) . . . . O1_64 C1_64 C3_64 F6_64 78.7(10) . . . . C2_64 C1_64 C3_64 F6_64 -43.3(11) . . . . C4_64 C1_64 C3_64 F6_64 -164.4(9) . . . . O1_64 C1_64 C3_64 F5_64 -40.6(11) . . . . C2_64 C1_64 C3_64 F5_64 -162.6(8) . . . . C4_64 C1_64 C3_64 F5_64 76.3(10) . . . . O1_64 C1_64 C4_64 F7_64 -164.1(9) . . . . C2_64 C1_64 C4_64 F7_64 -42.5(11) . . . . C3_64 C1_64 C4_64 F7_64 78.1(11) . . . . O1_64 C1_64 C4_64 F8_64 72.9(10) . . . . C2_64 C1_64 C4_64 F8_64 -165.6(9) . . . . C3_64 C1_64 C4_64 F8_64 -44.9(11) . . . . O1_64 C1_64 C4_64 F9_64 -45.8(11) . . . . C2_64 C1_64 C4_64 F9_64 75.7(11) . . . . C3_64 C1_64 C4_64 F9_64 -163.6(9) . . . . O1_64 Al14 O1_65 C1_65 -80.5(14) . . . . O1_66 Al14 O1_65 C1_65 158.4(13) . . . . O1_63 Al14 O1_65 C1_65 37.7(14) . . . . Al14 O1_65 C1_65 C3_65 -94.6(14) . . . . Al14 O1_65 C1_65 C4_65 145.1(12) . . . . Al14 O1_65 C1_65 C2_65 26.7(17) . . . . O1_65 C1_65 C2_65 F3_65 156.4(9) . . . . C3_65 C1_65 C2_65 F3_65 -81.2(11) . . . . C4_65 C1_65 C2_65 F3_65 37.8(11) . . . . O1_65 C1_65 C2_65 F2_65 -81.5(11) . . . . C3_65 C1_65 C2_65 F2_65 40.8(11) . . . . C4_65 C1_65 C2_65 F2_65 159.8(8) . . . . O1_65 C1_65 C2_65 F1_65 37.3(12) . . . . C3_65 C1_65 C2_65 F1_65 159.7(9) . . . . C4_65 C1_65 C2_65 F1_65 -81.4(10) . . . . O1_65 C1_65 C3_65 F5_65 168.2(9) . . . . C4_65 C1_65 C3_65 F5_65 -72.3(11) . . . . C2_65 C1_65 C3_65 F5_65 45.5(11) . . . . O1_65 C1_65 C3_65 F6_65 -71.8(10) . . . . C4_65 C1_65 C3_65 F6_65 47.7(11) . . . . C2_65 C1_65 C3_65 F6_65 165.5(8) . . . . O1_65 C1_65 C3_65 F4_65 46.7(11) . . . . C4_65 C1_65 C3_65 F4_65 166.1(8) . . . . C2_65 C1_65 C3_65 F4_65 -76.1(10) . . . . O1_65 C1_65 C4_65 F7_65 -73.1(11) . . . . C3_65 C1_65 C4_65 F7_65 165.9(8) . . . . C2_65 C1_65 C4_65 F7_65 47.5(11) . . . . O1_65 C1_65 C4_65 F8_65 166.7(9) . . . . C3_65 C1_65 C4_65 F8_65 45.7(11) . . . . C2_65 C1_65 C4_65 F8_65 -72.6(11) . . . . O1_65 C1_65 C4_65 F9_65 46.7(11) . . . . C3_65 C1_65 C4_65 F9_65 -74.3(10) . . . . C2_65 C1_65 C4_65 F9_65 167.3(8) . . . . O1_64 Al14 O1_66 C1_66 -163.2(15) . . . . O1_65 Al14 O1_66 C1_66 -38.6(16) . . . . O1_63 Al14 O1_66 C1_66 78.3(16) . . . . Al14 O1_66 C1_66 C2_66 -36.8(19) . . . . Al14 O1_66 C1_66 C4_66 -158.4(13) . . . . Al14 O1_66 C1_66 C3_66 84.4(16) . . . . O1_66 C1_66 C2_66 F2_66 41.2(12) . . . . C4_66 C1_66 C2_66 F2_66 162.5(9) . . . . C3_66 C1_66 C2_66 F2_66 -80.3(10) . . . . O1_66 C1_66 C2_66 F1_66 -81.0(11) . . . . C4_66 C1_66 C2_66 F1_66 40.3(11) . . . . C3_66 C1_66 C2_66 F1_66 157.5(9) . . . . O1_66 C1_66 C2_66 F3_66 160.4(9) . . . . C4_66 C1_66 C2_66 F3_66 -78.2(10) . . . . C3_66 C1_66 C2_66 F3_66 38.9(11) . . . . O1_66 C1_66 C3_66 F5_66 164.5(9) . . . . C2_66 C1_66 C3_66 F5_66 -72.6(12) . . . . C4_66 C1_66 C3_66 F5_66 46.0(12) . . . . O1_66 C1_66 C3_66 F6_66 41.4(12) . . . . C2_66 C1_66 C3_66 F6_66 164.3(9) . . . . C4_66 C1_66 C3_66 F6_66 -77.1(11) . . . . O1_66 C1_66 C3_66 F4_66 -75.0(11) . . . . C2_66 C1_66 C3_66 F4_66 47.9(11) . . . . C4_66 C1_66 C3_66 F4_66 166.6(9) . . . . O1_66 C1_66 C4_66 F9_66 45.3(12) . . . . C2_66 C1_66 C4_66 F9_66 -77.6(11) . . . . C3_66 C1_66 C4_66 F9_66 164.1(9) . . . . O1_66 C1_66 C4_66 F8_66 -73.8(11) . . . . C2_66 C1_66 C4_66 F8_66 163.2(8) . . . . C3_66 C1_66 C4_66 F8_66 44.9(11) . . . . O1_66 C1_66 C4_66 F7_66 166.6(9) . . . . C2_66 C1_66 C4_66 F7_66 43.6(12) . . . . C3_66 C1_66 C4_66 F7_66 -74.7(11) . . . . O1_68 Al15 O1_67 C1_67 -28.1(15) . . . . O1_70 Al15 O1_67 C1_67 -151.5(13) . . . . O1_69 Al15 O1_67 C1_67 89.5(14) . . . . Al15 O1_67 C1_67 C4_67 166.0(11) . . . . Al15 O1_67 C1_67 C3_67 -75.1(15) . . . . Al15 O1_67 C1_67 C2_67 45.7(17) . . . . O1_67 C1_67 C2_67 F1_67 42.0(11) . . . . C4_67 C1_67 C2_67 F1_67 -77.7(10) . . . . C3_67 C1_67 C2_67 F1_67 163.2(8) . . . . O1_67 C1_67 C2_67 F2_67 -78.2(10) . . . . C4_67 C1_67 C2_67 F2_67 162.1(8) . . . . C3_67 C1_67 C2_67 F2_67 43.0(10) . . . . O1_67 C1_67 C2_67 F3_67 161.0(8) . . . . C4_67 C1_67 C2_67 F3_67 41.3(11) . . . . C3_67 C1_67 C2_67 F3_67 -77.7(10) . . . . O1_67 C1_67 C3_67 F4_67 46.2(11) . . . . C4_67 C1_67 C3_67 F4_67 165.0(8) . . . . C2_67 C1_67 C3_67 F4_67 -75.5(10) . . . . O1_67 C1_67 C3_67 F5_67 165.2(8) . . . . C4_67 C1_67 C3_67 F5_67 -76.1(10) . . . . C2_67 C1_67 C3_67 F5_67 43.4(11) . . . . O1_67 C1_67 C3_67 F6_67 -73.6(10) . . . . C4_67 C1_67 C3_67 F6_67 45.2(11) . . . . C2_67 C1_67 C3_67 F6_67 164.7(8) . . . . O1_67 C1_67 C4_67 F9_67 40.5(11) . . . . C3_67 C1_67 C4_67 F9_67 -79.2(10) . . . . C2_67 C1_67 C4_67 F9_67 161.5(8) . . . . O1_67 C1_67 C4_67 F8_67 160.7(8) . . . . C3_67 C1_67 C4_67 F8_67 41.0(11) . . . . C2_67 C1_67 C4_67 F8_67 -78.2(10) . . . . O1_67 C1_67 C4_67 F7_67 -78.5(10) . . . . C3_67 C1_67 C4_67 F7_67 161.8(8) . . . . C2_67 C1_67 C4_67 F7_67 42.5(10) . . . . O1_67 Al15 O1_68 C1_68 173.8(13) . . . . O1_70 Al15 O1_68 C1_68 -67.0(15) . . . . O1_69 Al15 O1_68 C1_68 54.3(15) . . . . Al15 O1_68 C1_68 C2_68 -15.2(18) . . . . Al15 O1_68 C1_68 C4_68 106.0(14) . . . . Al15 O1_68 C1_68 C3_68 -135.1(12) . . . . O1_68 C1_68 C2_68 F2_68 -74.3(11) . . . . C4_68 C1_68 C2_68 F2_68 165.1(8) . . . . C3_68 C1_68 C2_68 F2_68 46.4(11) . . . . O1_68 C1_68 C2_68 F1_68 43.6(11) . . . . C4_68 C1_68 C2_68 F1_68 -76.9(10) . . . . C3_68 C1_68 C2_68 F1_68 164.4(8) . . . . O1_68 C1_68 C2_68 F3_68 162.7(9) . . . . C4_68 C1_68 C2_68 F3_68 42.1(11) . . . . C3_68 C1_68 C2_68 F3_68 -76.6(11) . . . . O1_68 C1_68 C3_68 F6_68 -74.9(10) . . . . C2_68 C1_68 C3_68 F6_68 163.3(8) . . . . C4_68 C1_68 C3_68 F6_68 44.0(11) . . . . O1_68 C1_68 C3_68 F5_68 162.9(9) . . . . C2_68 C1_68 C3_68 F5_68 41.1(11) . . . . C4_68 C1_68 C3_68 F5_68 -78.2(11) . . . . O1_68 C1_68 C3_68 F4_68 42.3(11) . . . . C2_68 C1_68 C3_68 F4_68 -79.5(10) . . . . C4_68 C1_68 C3_68 F4_68 161.2(9) . . . . O1_68 C1_68 C4_68 F9_68 -75.7(11) . . . . C2_68 C1_68 C4_68 F9_68 46.4(11) . . . . C3_68 C1_68 C4_68 F9_68 164.8(9) . . . . O1_68 C1_68 C4_68 F8_68 42.8(11) . . . . C2_68 C1_68 C4_68 F8_68 165.0(8) . . . . C3_68 C1_68 C4_68 F8_68 -76.6(10) . . . . O1_68 C1_68 C4_68 F7_68 164.1(9) . . . . C2_68 C1_68 C4_68 F7_68 -73.7(11) . . . . C3_68 C1_68 C4_68 F7_68 44.7(12) . . . . O1_68 Al15 O1_69 C1_69 -165.5(15) . . . . O1_67 Al15 O1_69 C1_69 77.9(16) . . . . O1_70 Al15 O1_69 C1_69 -40.6(17) . . . . Al15 O1_69 C1_69 C3_69 64.1(18) . . . . Al15 O1_69 C1_69 C2_69 -175.1(13) . . . . Al15 O1_69 C1_69 C4_69 -55.3(19) . . . . O1_69 C1_69 C2_69 F3_69 163.8(10) . . . . C3_69 C1_69 C2_69 F3_69 -74.8(13) . . . . C4_69 C1_69 C2_69 F3_69 42.9(13) . . . . O1_69 C1_69 C2_69 F1_69 40.0(13) . . . . C3_69 C1_69 C2_69 F1_69 161.5(10) . . . . C4_69 C1_69 C2_69 F1_69 -80.9(12) . . . . O1_69 C1_69 C2_69 F2_69 -75.6(11) . . . . C3_69 C1_69 C2_69 F2_69 45.8(12) . . . . C4_69 C1_69 C2_69 F2_69 163.5(9) . . . . O1_69 C1_69 C3_69 F4_69 40.5(14) . . . . C2_69 C1_69 C3_69 F4_69 -79.6(12) . . . . C4_69 C1_69 C3_69 F4_69 161.9(11) . . . . O1_69 C1_69 C3_69 F5_69 163.0(10) . . . . C2_69 C1_69 C3_69 F5_69 42.9(13) . . . . C4_69 C1_69 C3_69 F5_69 -75.7(12) . . . . O1_69 C1_69 C3_69 F6_69 -77.6(12) . . . . C2_69 C1_69 C3_69 F6_69 162.3(10) . . . . C4_69 C1_69 C3_69 F6_69 43.8(12) . . . . O1_69 C1_69 C4_69 F8_69 42.2(13) . . . . C3_69 C1_69 C4_69 F8_69 -79.2(11) . . . . C2_69 C1_69 C4_69 F8_69 161.7(10) . . . . O1_69 C1_69 C4_69 F7_69 164.9(10) . . . . C3_69 C1_69 C4_69 F7_69 43.6(13) . . . . C2_69 C1_69 C4_69 F7_69 -75.6(12) . . . . O1_69 C1_69 C4_69 F9_69 -75.6(11) . . . . C3_69 C1_69 C4_69 F9_69 163.0(9) . . . . C2_69 C1_69 C4_69 F9_69 43.9(12) . . . . O1_68 Al15 O1_70 C1_70 -85.7(15) . . . . O1_67 Al15 O1_70 C1_70 32.8(16) . . . . O1_69 Al15 O1_70 C1_70 153.3(14) . . . . Al15 O1_70 C1_70 C3_70 -70.3(17) . . . . Al15 O1_70 C1_70 C2_70 166.0(12) . . . . Al15 O1_70 C1_70 C4_70 50.7(18) . . . . O1_70 C1_70 C2_70 F1_70 -37.7(14) . . . . C3_70 C1_70 C2_70 F1_70 -161.2(11) . . . . C4_70 C1_70 C2_70 F1_70 82.2(12) . . . . O1_70 C1_70 C2_70 F3_70 -170.1(10) . . . . C3_70 C1_70 C2_70 F3_70 66.4(13) . . . . C4_70 C1_70 C2_70 F3_70 -50.3(13) . . . . O1_70 C1_70 C2_70 F2_70 75.8(11) . . . . C3_70 C1_70 C2_70 F2_70 -47.7(12) . . . . C4_70 C1_70 C2_70 F2_70 -164.4(9) . . . . O1_70 C1_70 C3_70 F4_70 -33.6(13) . . . . C2_70 C1_70 C3_70 F4_70 87.8(12) . . . . C4_70 C1_70 C3_70 F4_70 -157.2(10) . . . . O1_70 C1_70 C3_70 F5_70 -153.0(10) . . . . C2_70 C1_70 C3_70 F5_70 -31.7(14) . . . . C4_70 C1_70 C3_70 F5_70 83.4(12) . . . . O1_70 C1_70 C3_70 F6_70 83.3(11) . . . . C2_70 C1_70 C3_70 F6_70 -155.4(9) . . . . C4_70 C1_70 C3_70 F6_70 -40.3(11) . . . . O1_70 C1_70 C4_70 F9_70 -37.5(13) . . . . C3_70 C1_70 C4_70 F9_70 85.8(11) . . . . C2_70 C1_70 C4_70 F9_70 -154.5(10) . . . . O1_70 C1_70 C4_70 F7_70 -159.0(9) . . . . C3_70 C1_70 C4_70 F7_70 -35.7(12) . . . . C2_70 C1_70 C4_70 F7_70 84.0(11) . . . . O1_70 C1_70 C4_70 F8_70 79.8(11) . . . . C3_70 C1_70 C4_70 F8_70 -156.9(9) . . . . C2_70 C1_70 C4_70 F8_70 -37.2(11) . . . . O1_73 Al16 O1_71 C1_71 -146(2) . . . . O1_74 Al16 O1_71 C1_71 94(2) . . . . O1_72 Al16 O1_71 C1_71 -26(2) . . . . Al16 O1_71 C1_71 C4_71 34(3) . . . . Al16 O1_71 C1_71 C3_71 152.7(18) . . . . Al16 O1_71 C1_71 C2_71 -90(2) . . . . O1_71 C1_71 C2_71 F3_71 166.5(10) . . . . C4_71 C1_71 C2_71 F3_71 41.2(12) . . . . C3_71 C1_71 C2_71 F3_71 -74.2(12) . . . . O1_71 C1_71 C2_71 F1_71 46.8(12) . . . . C4_71 C1_71 C2_71 F1_71 -78.5(11) . . . . C3_71 C1_71 C2_71 F1_71 166.1(9) . . . . O1_71 C1_71 C2_71 F2_71 -73.1(12) . . . . C4_71 C1_71 C2_71 F2_71 161.5(9) . . . . C3_71 C1_71 C2_71 F2_71 46.1(12) . . . . O1_71 C1_71 C3_71 F4_71 47.4(13) . . . . C4_71 C1_71 C3_71 F4_71 169.6(9) . . . . C2_71 C1_71 C3_71 F4_71 -72.9(11) . . . . O1_71 C1_71 C3_71 F6_71 -72.4(12) . . . . C4_71 C1_71 C3_71 F6_71 49.7(12) . . . . C2_71 C1_71 C3_71 F6_71 167.2(9) . . . . O1_71 C1_71 C3_71 F5_71 166.4(10) . . . . C4_71 C1_71 C3_71 F5_71 -71.5(12) . . . . C2_71 C1_71 C3_71 F5_71 46.0(12) . . . . O1_71 C1_71 C4_71 F8_71 160.2(11) . . . . C3_71 C1_71 C4_71 F8_71 40.1(13) . . . . C2_71 C1_71 C4_71 F8_71 -75.3(12) . . . . O1_71 C1_71 C4_71 F9_71 -77.3(13) . . . . C3_71 C1_71 C4_71 F9_71 162.6(9) . . . . C2_71 C1_71 C4_71 F9_71 47.2(12) . . . . O1_71 C1_71 C4_71 F7_71 39.8(13) . . . . C3_71 C1_71 C4_71 F7_71 -80.3(11) . . . . C2_71 C1_71 C4_71 F7_71 164.3(9) . . . . O1_73 Al16 O1_72 C1_72 -88.9(16) . . . . O1_74 Al16 O1_72 C1_72 32.4(17) . . . . O1_71 Al16 O1_72 C1_72 153.4(15) . . . . Al16 O1_72 C1_72 C4_72 -69.6(18) . . . . Al16 O1_72 C1_72 C2_72 50.3(19) . . . . Al16 O1_72 C1_72 C3_72 171.1(12) . . . . O1_72 C1_72 C2_72 F2_72 -163.6(10) . . . . C4_72 C1_72 C2_72 F2_72 -42.1(12) . . . . C3_72 C1_72 C2_72 F2_72 76.9(12) . . . . O1_72 C1_72 C2_72 F1_72 73.4(12) . . . . C4_72 C1_72 C2_72 F1_72 -165.1(9) . . . . C3_72 C1_72 C2_72 F1_72 -46.1(12) . . . . O1_72 C1_72 C2_72 F3_72 -43.9(13) . . . . C4_72 C1_72 C2_72 F3_72 77.5(11) . . . . C3_72 C1_72 C2_72 F3_72 -163.4(9) . . . . O1_72 C1_72 C3_72 F5_72 -164.4(10) . . . . C4_72 C1_72 C3_72 F5_72 75.4(12) . . . . C2_72 C1_72 C3_72 F5_72 -42.9(13) . . . . O1_72 C1_72 C3_72 F6_72 74.0(12) . . . . C4_72 C1_72 C3_72 F6_72 -46.1(12) . . . . C2_72 C1_72 C3_72 F6_72 -164.4(9) . . . . O1_72 C1_72 C3_72 F4_72 -44.9(12) . . . . C4_72 C1_72 C3_72 F4_72 -165.1(9) . . . . C2_72 C1_72 C3_72 F4_72 76.7(11) . . . . O1_72 C1_72 C4_72 F8_72 76.0(12) . . . . C2_72 C1_72 C4_72 F8_72 -45.9(12) . . . . C3_72 C1_72 C4_72 F8_72 -165.5(9) . . . . O1_72 C1_72 C4_72 F9_72 -43.8(12) . . . . C2_72 C1_72 C4_72 F9_72 -165.6(9) . . . . C3_72 C1_72 C4_72 F9_72 74.7(11) . . . . O1_72 C1_72 C4_72 F7_72 -162.6(9) . . . . C2_72 C1_72 C4_72 F7_72 75.5(11) . . . . C3_72 C1_72 C4_72 F7_72 -44.2(12) . . . . O1_74 Al16 O1_73 C1_73 173.6(17) . . . . O1_72 Al16 O1_73 C1_73 -65.2(19) . . . . O1_71 Al16 O1_73 C1_73 52.5(19) . . . . Al16 O1_73 C1_73 C4_73 -84.8(19) . . . . Al16 O1_73 C1_73 C2_73 37(2) . . . . Al16 O1_73 C1_73 C3_73 154.8(15) . . . . O1_73 C1_73 C2_73 F3_73 -46.8(12) . . . . C4_73 C1_73 C2_73 F3_73 73.4(11) . . . . C3_73 C1_73 C2_73 F3_73 -163.3(9) . . . . O1_73 C1_73 C2_73 F2_73 72.1(12) . . . . C4_73 C1_73 C2_73 F2_73 -167.6(10) . . . . C3_73 C1_73 C2_73 F2_73 -44.3(13) . . . . O1_73 C1_73 C2_73 F1_73 -165.8(10) . . . . C4_73 C1_73 C2_73 F1_73 -45.6(13) . . . . C3_73 C1_73 C2_73 F1_73 77.7(12) . . . . O1_73 C1_73 C3_73 F6_73 -46.7(13) . . . . C4_73 C1_73 C3_73 F6_73 -164.6(10) . . . . C2_73 C1_73 C3_73 F6_73 72.8(12) . . . . O1_73 C1_73 C3_73 F5_73 -165.9(10) . . . . C4_73 C1_73 C3_73 F5_73 76.3(13) . . . . C2_73 C1_73 C3_73 F5_73 -46.3(12) . . . . O1_73 C1_73 C3_73 F4_73 75.0(11) . . . . C4_73 C1_73 C3_73 F4_73 -42.9(13) . . . . C2_73 C1_73 C3_73 F4_73 -165.4(9) . . . . O1_73 C1_73 C4_73 F7_73 80.4(12) . . . . C2_73 C1_73 C4_73 F7_73 -41.6(13) . . . . C3_73 C1_73 C4_73 F7_73 -162.8(10) . . . . O1_73 C1_73 C4_73 F9_73 -159.6(10) . . . . C2_73 C1_73 C4_73 F9_73 78.4(12) . . . . C3_73 C1_73 C4_73 F9_73 -42.8(13) . . . . O1_73 C1_73 C4_73 F8_73 -40.9(12) . . . . C2_73 C1_73 C4_73 F8_73 -162.9(10) . . . . C3_73 C1_73 C4_73 F8_73 75.9(12) . . . . O1_73 Al16 O1_74 C1_74 -37.5(16) . . . . O1_72 Al16 O1_74 C1_74 -160.5(14) . . . . O1_71 Al16 O1_74 C1_74 81.1(15) . . . . Al16 O1_74 C1_74 C2_74 40.7(18) . . . . Al16 O1_74 C1_74 C3_74 -81.4(16) . . . . Al16 O1_74 C1_74 C4_74 160.1(12) . . . . O1_74 C1_74 C2_74 F1_74 -73.0(12) . . . . C3_74 C1_74 C2_74 F1_74 49.8(12) . . . . C4_74 C1_74 C2_74 F1_74 169.1(9) . . . . O1_74 C1_74 C2_74 F3_74 166.3(9) . . . . C3_74 C1_74 C2_74 F3_74 -71.0(11) . . . . C4_74 C1_74 C2_74 F3_74 48.4(12) . . . . O1_74 C1_74 C2_74 F2_74 45.3(12) . . . . C3_74 C1_74 C2_74 F2_74 168.0(9) . . . . C4_74 C1_74 C2_74 F2_74 -72.6(11) . . . . O1_74 C1_74 C3_74 F6_74 170.5(10) . . . . C2_74 C1_74 C3_74 F6_74 46.6(13) . . . . C4_74 C1_74 C3_74 F6_74 -72.6(13) . . . . O1_74 C1_74 C3_74 F5_74 -66.3(12) . . . . C2_74 C1_74 C3_74 F5_74 169.8(10) . . . . C4_74 C1_74 C3_74 F5_74 50.6(12) . . . . O1_74 C1_74 C3_74 F4_74 50.0(13) . . . . C2_74 C1_74 C3_74 F4_74 -73.9(11) . . . . C4_74 C1_74 C3_74 F4_74 166.9(9) . . . . O1_74 C1_74 C4_74 F7_74 168.6(9) . . . . C2_74 C1_74 C4_74 F7_74 -70.0(12) . . . . C3_74 C1_74 C4_74 F7_74 49.4(12) . . . . O1_74 C1_74 C4_74 F8_74 47.3(12) . . . . C2_74 C1_74 C4_74 F8_74 168.7(10) . . . . C3_74 C1_74 C4_74 F8_74 -71.9(12) . . . . O1_74 C1_74 C4_74 F9_74 -71.1(11) . . . . C2_74 C1_74 C4_74 F9_74 50.3(11) . . . . C3_74 C1_74 C4_74 F9_74 169.7(9) . . . . C5_75 N1_75 C1_75 C2_75 0.7(19) . . . . In1 N1_75 C1_75 C2_75 174.2(10) . . . . N1_75 C1_75 C2_75 C3_75 -2(2) . . . . C1_75 C2_75 C3_75 C4_75 2(2) . . . . C2_75 C3_75 C4_75 C5_75 -2(2) . . . . C1_75 N1_75 C5_75 C4_75 -0.7(18) . . . . In1 N1_75 C5_75 C4_75 -174.1(9) . . . . C1_75 N1_75 C5_75 C6_75 176.8(11) . . . . In1 N1_75 C5_75 C6_75 3.4(14) . . . . C3_75 C4_75 C5_75 N1_75 2(2) . . . . C3_75 C4_75 C5_75 C6_75 -175.8(12) . . . . C10_75 N2_75 C6_75 C7_75 4.2(18) . . . . In1 N2_75 C6_75 C7_75 177.3(9) . . . . C10_75 N2_75 C6_75 C5_75 -176.0(11) . . . . In1 N2_75 C6_75 C5_75 -2.9(14) . . . . N1_75 C5_75 C6_75 C7_75 179.6(12) . . . . C4_75 C5_75 C6_75 C7_75 -3(2) . . . . N1_75 C5_75 C6_75 N2_75 -0.2(16) . . . . C4_75 C5_75 C6_75 N2_75 177.3(12) . . . . N2_75 C6_75 C7_75 C8_75 -3.5(19) . . . . C5_75 C6_75 C7_75 C8_75 176.7(12) . . . . C6_75 C7_75 C8_75 C9_75 1(2) . . . . C7_75 C8_75 C9_75 C10_75 1(2) . . . . C6_75 N2_75 C10_75 C9_75 -2.5(18) . . . . In1 N2_75 C10_75 C9_75 -175.2(10) . . . . C8_75 C9_75 C10_75 N2_75 0(2) . . . . C5_76 N1_76 C1_76 C2_76 -4(2) . . . . In1 N1_76 C1_76 C2_76 -169.2(11) . . . . N1_76 C1_76 C2_76 C3_76 4(2) . . . . C1_76 C2_76 C3_76 C4_76 -3(2) . . . . C2_76 C3_76 C4_76 C5_76 2(2) . . . . C1_76 N1_76 C5_76 C4_76 2(2) . . . . In1 N1_76 C5_76 C4_76 168.1(11) . . . . C1_76 N1_76 C5_76 C6_76 -176.3(11) . . . . In1 N1_76 C5_76 C6_76 -10.3(14) . . . . C3_76 C4_76 C5_76 N1_76 -1(2) . . . . C3_76 C4_76 C5_76 C6_76 177.0(13) . . . . C10_76 N2_76 C6_76 C7_76 -0.9(18) . . . . In1 N2_76 C6_76 C7_76 -176.8(9) . . . . C10_76 N2_76 C6_76 C5_76 177.4(11) . . . . In1 N2_76 C6_76 C5_76 1.5(14) . . . . N1_76 C5_76 C6_76 N2_76 5.9(17) . . . . C4_76 C5_76 C6_76 N2_76 -172.5(12) . . . . N1_76 C5_76 C6_76 C7_76 -175.8(12) . . . . C4_76 C5_76 C6_76 C7_76 6(2) . . . . N2_76 C6_76 C7_76 C9_76 2(2) . . . . C5_76 C6_76 C7_76 C9_76 -176.2(12) . . . . C6_76 C7_76 C9_76 C8_76 -1(2) . . . . C7_76 C9_76 C8_76 C10_76 0(2) . . . . C6_76 N2_76 C10_76 C8_76 -0.8(19) . . . . In1 N2_76 C10_76 C8_76 175.0(10) . . . . C9_76 C8_76 C10_76 N2_76 1(2) . . . . C5_77 N1_77 C1_77 C2_77 0.5(19) . . . . In2 N1_77 C1_77 C2_77 165.3(10) . . . . N1_77 C1_77 C2_77 C3_77 -1(2) . . . . C1_77 C2_77 C3_77 C4_77 3(2) . . . . C2_77 C3_77 C4_77 C5_77 -4.0(19) . . . . C1_77 N1_77 C5_77 C4_77 -1.4(18) . . . . In2 N1_77 C5_77 C4_77 -167.5(10) . . . . C1_77 N1_77 C5_77 C6_77 179.0(11) . . . . In2 N1_77 C5_77 C6_77 12.9(14) . . . . C3_77 C4_77 C5_77 N1_77 3.2(19) . . . . C3_77 C4_77 C5_77 C6_77 -177.3(12) . . . . C10_77 N2_77 C6_77 C7_77 4.0(17) . . . . In2 N2_77 C6_77 C7_77 -158.8(9) . . . . C10_77 N2_77 C6_77 C5_77 -177.4(10) . . . . In2 N2_77 C6_77 C5_77 19.9(14) . . . . N1_77 C5_77 C6_77 N2_77 -22.2(16) . . . . C4_77 C5_77 C6_77 N2_77 158.2(12) . . . . N1_77 C5_77 C6_77 C7_77 156.4(12) . . . . C4_77 C5_77 C6_77 C7_77 -23.2(19) . . . . N2_77 C6_77 C7_77 C8_77 -4.5(19) . . . . C5_77 C6_77 C7_77 C8_77 177.0(12) . . . . C6_77 C7_77 C8_77 C9_77 2.2(19) . . . . C7_77 C8_77 C9_77 C10_77 0.3(19) . . . . C6_77 N2_77 C10_77 C9_77 -1.4(18) . . . . In2 N2_77 C10_77 C9_77 159.6(10) . . . . C8_77 C9_77 C10_77 N2_77 -0.8(19) . . . . C5_78 N1_78 C1_78 C2_78 -5.0(18) . . . . In3 N1_78 C1_78 C2_78 -171.2(9) . . . . N1_78 C1_78 C2_78 C3_78 3.9(19) . . . . C1_78 C2_78 C3_78 C4_78 -0.8(19) . . . . C2_78 C3_78 C4_78 C5_78 -1(2) . . . . C1_78 N1_78 C5_78 C4_78 2.8(19) . . . . In3 N1_78 C5_78 C4_78 169.2(10) . . . . C1_78 N1_78 C5_78 C6_78 -176.5(11) . . . . In3 N1_78 C5_78 C6_78 -10.1(14) . . . . C3_78 C4_78 C5_78 N1_78 0(2) . . . . C3_78 C4_78 C5_78 C6_78 179.6(12) . . . . C10_78 N2_78 C6_78 C7_78 1.1(18) . . . . In3 N2_78 C6_78 C7_78 -176.7(9) . . . . C10_78 N2_78 C6_78 C5_78 178.8(11) . . . . In3 N2_78 C6_78 C5_78 1.0(15) . . . . N1_78 C5_78 C6_78 N2_78 6.2(17) . . . . C4_78 C5_78 C6_78 N2_78 -173.1(13) . . . . N1_78 C5_78 C6_78 C7_78 -176.1(12) . . . . C4_78 C5_78 C6_78 C7_78 5(2) . . . . N2_78 C6_78 C7_78 C8_78 -3(2) . . . . C5_78 C6_78 C7_78 C8_78 179.4(13) . . . . C6_78 C7_78 C8_78 C9_78 4(2) . . . . C7_78 C8_78 C9_78 C10_78 -4(2) . . . . C8_78 C9_78 C10_78 N2_78 2(2) . . . . C6_78 N2_78 C10_78 C9_78 -1.0(19) . . . . In3 N2_78 C10_78 C9_78 176.7(10) . . . . C5_79 N1_79 C1_79 C2_79 -1.6(19) . . . . In4 N1_79 C1_79 C2_79 156.2(10) . . . . N1_79 C1_79 C2_79 C3_79 -1(2) . . . . C1_79 C2_79 C3_79 C4_79 3(2) . . . . C2_79 C3_79 C4_79 C5_79 -3.0(19) . . . . C1_79 N1_79 C5_79 C4_79 1.8(19) . . . . In4 N1_79 C5_79 C4_79 -158.2(10) . . . . C1_79 N1_79 C5_79 C6_79 -177.7(11) . . . . In4 N1_79 C5_79 C6_79 22.3(14) . . . . C3_79 C4_79 C5_79 N1_79 0(2) . . . . C3_79 C4_79 C5_79 C6_79 179.9(12) . . . . C10_79 N2_79 C6_79 C7_79 -2(2) . . . . In4 N2_79 C6_79 C7_79 -173.0(11) . . . . C10_79 N2_79 C6_79 C5_79 179.3(12) . . . . In4 N2_79 C6_79 C5_79 8.3(15) . . . . N1_79 C5_79 C6_79 N2_79 -20.8(17) . . . . C4_79 C5_79 C6_79 N2_79 159.6(12) . . . . N1_79 C5_79 C6_79 C7_79 160.5(13) . . . . C4_79 C5_79 C6_79 C7_79 -19(2) . . . . N2_79 C6_79 C7_79 C8_79 2(2) . . . . C5_79 C6_79 C7_79 C8_79 -179.3(13) . . . . C6_79 C7_79 C8_79 C9_79 0(2) . . . . C7_79 C8_79 C9_79 C10_79 -3(2) . . . . C6_79 N2_79 C10_79 C9_79 -1(2) . . . . In4 N2_79 C10_79 C9_79 169.6(11) . . . . C8_79 C9_79 C10_79 N2_79 3(2) . . . . C5_80 N1_80 C1_80 C2_80 -3.7(19) . . . . In3 N1_80 C1_80 C2_80 172.1(10) . . . . N1_80 C1_80 C2_80 C3_80 2(2) . . . . C1_80 C2_80 C3_80 C4_80 0(2) . . . . C2_80 C3_80 C4_80 C5_80 0(2) . . . . C1_80 N1_80 C5_80 C4_80 3.4(18) . . . . In3 N1_80 C5_80 C4_80 -172.6(10) . . . . C1_80 N1_80 C5_80 C6_80 -178.4(11) . . . . In3 N1_80 C5_80 C6_80 5.6(14) . . . . C3_80 C4_80 C5_80 N1_80 -2(2) . . . . C3_80 C4_80 C5_80 C6_80 -179.8(13) . . . . C10_80 N2_80 C6_80 C7_80 -0.7(19) . . . . In3 N2_80 C6_80 C7_80 167.9(10) . . . . C10_80 N2_80 C6_80 C5_80 -177.0(11) . . . . In3 N2_80 C6_80 C5_80 -8.5(14) . . . . N1_80 C5_80 C6_80 N2_80 2.1(17) . . . . C4_80 C5_80 C6_80 N2_80 -179.7(12) . . . . N1_80 C5_80 C6_80 C7_80 -174.2(12) . . . . C4_80 C5_80 C6_80 C7_80 4(2) . . . . N2_80 C6_80 C7_80 C8_80 1(2) . . . . C5_80 C6_80 C7_80 C8_80 177.6(13) . . . . C6_80 C7_80 C8_80 C9_80 0(2) . . . . C7_80 C8_80 C9_80 C10_80 -2(2) . . . . C6_80 N2_80 C10_80 C9_80 -2(2) . . . . In3 N2_80 C10_80 C9_80 -169.3(10) . . . . C8_80 C9_80 C10_80 N2_80 3(2) . . . . C5_81 N1_81 C1_81 C2_81 3(2) . . . . In5 N1_81 C1_81 C2_81 -168.7(10) . . . . N1_81 C1_81 C2_81 C3_81 -3(2) . . . . C1_81 C2_81 C3_81 C4_81 1(2) . . . . C2_81 C3_81 C4_81 C5_81 0(2) . . . . C1_81 N1_81 C5_81 C4_81 -1.7(19) . . . . In5 N1_81 C5_81 C4_81 170.4(10) . . . . C1_81 N1_81 C5_81 C6_81 -178.1(12) . . . . In5 N1_81 C5_81 C6_81 -6.0(15) . . . . C3_81 C4_81 C5_81 N1_81 0(2) . . . . C3_81 C4_81 C5_81 C6_81 176.4(13) . . . . C10_81 N2_81 C6_81 C7_81 -6.0(18) . . . . In5 N2_81 C6_81 C7_81 163.6(9) . . . . C10_81 N2_81 C6_81 C5_81 171.6(11) . . . . In5 N2_81 C6_81 C5_81 -18.8(14) . . . . N1_81 C5_81 C6_81 N2_81 16.7(17) . . . . C4_81 C5_81 C6_81 N2_81 -159.7(12) . . . . N1_81 C5_81 C6_81 C7_81 -165.8(12) . . . . C4_81 C5_81 C6_81 C7_81 18(2) . . . . N2_81 C6_81 C7_81 C8_81 4.2(19) . . . . C5_81 C6_81 C7_81 C8_81 -173.1(12) . . . . C6_81 C7_81 C8_81 C9_81 0(2) . . . . C7_81 C8_81 C9_81 C10_81 -2(2) . . . . C6_81 N2_81 C10_81 C9_81 3.7(19) . . . . In5 N2_81 C10_81 C9_81 -165.0(10) . . . . C8_81 C9_81 C10_81 N2_81 0(2) . . . . C5_82 N1_82 C1_82 C2_82 -1.2(19) . . . . In5 N1_82 C1_82 C2_82 -173.7(10) . . . . N1_82 C1_82 C2_82 C3_82 0(2) . . . . C1_82 C2_82 C3_82 C4_82 1(2) . . . . C2_82 C3_82 C4_82 C5_82 -1.1(19) . . . . C1_82 N1_82 C5_82 C4_82 1.2(18) . . . . In5 N1_82 C5_82 C4_82 173.8(9) . . . . C1_82 N1_82 C5_82 C6_82 -175.9(11) . . . . In5 N1_82 C5_82 C6_82 -3.2(14) . . . . C3_82 C4_82 C5_82 N1_82 -0.1(19) . . . . C3_82 C4_82 C5_82 C6_82 176.9(12) . . . . C10_82 N2_82 C6_82 C7_82 -3.7(17) . . . . In5 N2_82 C6_82 C7_82 179.3(9) . . . . C10_82 N2_82 C6_82 C5_82 176.6(11) . . . . In5 N2_82 C6_82 C5_82 -0.3(14) . . . . N1_82 C5_82 C6_82 N2_82 2.3(16) . . . . C4_82 C5_82 C6_82 N2_82 -174.8(12) . . . . N1_82 C5_82 C6_82 C7_82 -177.4(11) . . . . C4_82 C5_82 C6_82 C7_82 5.6(19) . . . . N2_82 C6_82 C7_82 C8_82 3.0(18) . . . . C5_82 C6_82 C7_82 C8_82 -177.4(12) . . . . C6_82 C7_82 C8_82 C9_82 -0.8(19) . . . . C7_82 C8_82 C9_82 C10_82 -0.6(19) . . . . C6_82 N2_82 C10_82 C9_82 2.4(18) . . . . In5 N2_82 C10_82 C9_82 179.1(9) . . . . C8_82 C9_82 C10_82 N2_82 -0.2(19) . . . . C5_83 N1_83 C1_83 C2_83 1.8(19) . . . . In8 N1_83 C1_83 C2_83 -160.9(9) . . . . N1_83 C1_83 C2_83 C3_83 -1.4(19) . . . . C1_83 C2_83 C3_83 C4_83 1(2) . . . . C2_83 C3_83 C4_83 C5_83 -2(2) . . . . C1_83 N1_83 C5_83 C4_83 -2.2(19) . . . . In8 N1_83 C5_83 C4_83 161.7(10) . . . . C1_83 N1_83 C5_83 C6_83 179.8(11) . . . . In8 N1_83 C5_83 C6_83 -16.3(13) . . . . C3_83 C4_83 C5_83 N1_83 2(2) . . . . C3_83 C4_83 C5_83 C6_83 180.0(12) . . . . C10_83 N2_83 C6_83 C7_83 -0.2(17) . . . . In8 N2_83 C6_83 C7_83 160.0(9) . . . . C10_83 N2_83 C6_83 C5_83 178.3(10) . . . . In8 N2_83 C6_83 C5_83 -21.5(13) . . . . N1_83 C5_83 C6_83 N2_83 25.7(15) . . . . C4_83 C5_83 C6_83 N2_83 -152.2(13) . . . . N1_83 C5_83 C6_83 C7_83 -155.9(13) . . . . C4_83 C5_83 C6_83 C7_83 26.2(18) . . . . N2_83 C6_83 C7_83 C8_83 -0.8(19) . . . . C5_83 C6_83 C7_83 C8_83 -179.1(11) . . . . C6_83 C7_83 C8_83 C9_83 0(2) . . . . C7_83 C8_83 C9_83 C10_83 0.7(19) . . . . C8_83 C9_83 C10_83 N2_83 -1.8(19) . . . . C6_83 N2_83 C10_83 C9_83 1.5(18) . . . . In8 N2_83 C10_83 C9_83 -157.0(10) . . . . C5_84 N1_84 C1_84 C2_84 2(2) . . . . In6 N1_84 C1_84 C2_84 -160.5(11) . . . . N1_84 C1_84 C2_84 C3_84 -3(2) . . . . C1_84 C2_84 C3_84 C4_84 4(2) . . . . C2_84 C3_84 C4_84 C5_84 -3(2) . . . . C1_84 N1_84 C5_84 C4_84 -1.3(18) . . . . In6 N1_84 C5_84 C4_84 162.8(10) . . . . C1_84 N1_84 C5_84 C6_84 -178.8(11) . . . . In6 N1_84 C5_84 C6_84 -14.7(14) . . . . C3_84 C4_84 C5_84 N1_84 2(2) . . . . C3_84 C4_84 C5_84 C6_84 179.0(12) . . . . C10_84 N2_84 C6_84 C7_84 3.0(19) . . . . In6 N2_84 C6_84 C7_84 162.2(10) . . . . C10_84 N2_84 C6_84 C5_84 179.6(11) . . . . In6 N2_84 C6_84 C5_84 -21.2(13) . . . . N1_84 C5_84 C6_84 C7_84 -159.1(14) . . . . C4_84 C5_84 C6_84 C7_84 23.5(17) . . . . N1_84 C5_84 C6_84 N2_84 24.3(15) . . . . C4_84 C5_84 C6_84 N2_84 -153.1(13) . . . . N2_84 C6_84 C7_84 C8_84 -4(2) . . . . C5_84 C6_84 C7_84 C8_84 179.4(11) . . . . C6_84 C7_84 C8_84 C9_84 2.8(19) . . . . C7_84 C8_84 C9_84 C10_84 0(2) . . . . C6_84 N2_84 C10_84 C9_84 0(2) . . . . In6 N2_84 C10_84 C9_84 -157.2(11) . . . . C8_84 C9_84 C10_84 N2_84 -1(2) . . . . C5_85 N1_85 C1_85 C2_85 2.1(18) . . . . In7 N1_85 C1_85 C2_85 -179.0(9) . . . . N1_85 C1_85 C2_85 C3_85 0.3(19) . . . . C1_85 C2_85 C3_85 C4_85 -3.1(19) . . . . C2_85 C3_85 C4_85 C5_85 3.4(19) . . . . C1_85 N1_85 C5_85 C4_85 -1.8(18) . . . . In7 N1_85 C5_85 C4_85 179.3(9) . . . . C1_85 N1_85 C5_85 C6_85 174.8(11) . . . . In7 N1_85 C5_85 C6_85 -4.1(14) . . . . C3_85 C4_85 C5_85 N1_85 -0.9(19) . . . . C3_85 C4_85 C5_85 C6_85 -177.3(12) . . . . C10_85 N2_85 C6_85 C7_85 1.5(17) . . . . In7 N2_85 C6_85 C7_85 176.5(9) . . . . C10_85 N2_85 C6_85 C5_85 -177.2(11) . . . . In7 N2_85 C6_85 C5_85 -2.2(14) . . . . N1_85 C5_85 C6_85 N2_85 4.1(16) . . . . C4_85 C5_85 C6_85 N2_85 -179.2(11) . . . . N1_85 C5_85 C6_85 C7_85 -174.5(12) . . . . C4_85 C5_85 C6_85 C7_85 2(2) . . . . N2_85 C6_85 C7_85 C8_85 -2.3(19) . . . . C5_85 C6_85 C7_85 C8_85 176.3(12) . . . . C6_85 C7_85 C8_85 C9_85 2(2) . . . . C7_85 C8_85 C9_85 C10_85 -2(2) . . . . C6_85 N2_85 C10_85 C9_85 -0.8(19) . . . . In7 N2_85 C10_85 C9_85 -175.7(10) . . . . C8_85 C9_85 C10_85 N2_85 1(2) . . . . C5_86 N1_86 C1_86 C2_86 2.3(19) . . . . In7 N1_86 C1_86 C2_86 -172.7(10) . . . . N1_86 C1_86 C2_86 C3_86 -2(2) . . . . C1_86 C2_86 C3_86 C4_86 1(2) . . . . C2_86 C3_86 C4_86 C5_86 0(2) . . . . C1_86 N1_86 C5_86 C4_86 -1.6(18) . . . . In7 N1_86 C5_86 C4_86 173.6(9) . . . . C1_86 N1_86 C5_86 C6_86 -179.3(11) . . . . In7 N1_86 C5_86 C6_86 -4.1(14) . . . . C3_86 C4_86 C5_86 N1_86 1(2) . . . . C3_86 C4_86 C5_86 C6_86 178.2(13) . . . . C10_86 N2_86 C6_86 C7_86 -6(2) . . . . In7 N2_86 C6_86 C7_86 164.9(10) . . . . C10_86 N2_86 C6_86 C5_86 169.9(12) . . . . In7 N2_86 C6_86 C5_86 -19.2(14) . . . . N1_86 C5_86 C6_86 N2_86 15.4(16) . . . . C4_86 C5_86 C6_86 N2_86 -162.2(12) . . . . N1_86 C5_86 C6_86 C7_86 -168.5(12) . . . . C4_86 C5_86 C6_86 C7_86 13.9(19) . . . . N2_86 C6_86 C7_86 C8_86 4(2) . . . . C5_86 C6_86 C7_86 C8_86 -172.2(13) . . . . C6_86 C7_86 C8_86 C9_86 0(2) . . . . C7_86 C8_86 C9_86 C10_86 -2(2) . . . . C6_86 N2_86 C10_86 C9_86 4(2) . . . . In7 N2_86 C10_86 C9_86 -166.4(10) . . . . C8_86 C9_86 C10_86 N2_86 0(2) . . . . C5_87 N1_87 C1_87 C2_87 2.9(19) . . . . In9 N1_87 C1_87 C2_87 166.9(10) . . . . N1_87 C1_87 C2_87 C3_87 -3(2) . . . . C1_87 C2_87 C3_87 C4_87 1(2) . . . . C2_87 C3_87 C4_87 C5_87 2(2) . . . . C1_87 N1_87 C5_87 C4_87 -0.2(18) . . . . In9 N1_87 C5_87 C4_87 -164.9(10) . . . . C1_87 N1_87 C5_87 C6_87 175.0(11) . . . . In9 N1_87 C5_87 C6_87 10.3(14) . . . . C3_87 C4_87 C5_87 N1_87 -2(2) . . . . C3_87 C4_87 C5_87 C6_87 -177.0(13) . . . . C10_87 N2_87 C6_87 C7_87 1.3(19) . . . . In9 N2_87 C6_87 C7_87 177.2(10) . . . . C10_87 N2_87 C6_87 C5_87 -176.0(11) . . . . In9 N2_87 C6_87 C5_87 -0.1(15) . . . . N1_87 C5_87 C6_87 N2_87 -6.8(17) . . . . C4_87 C5_87 C6_87 N2_87 168.3(12) . . . . N1_87 C5_87 C6_87 C7_87 175.9(12) . . . . C4_87 C5_87 C6_87 C7_87 -9(2) . . . . N2_87 C6_87 C7_87 C8_87 -2(2) . . . . C5_87 C6_87 C7_87 C8_87 175.5(14) . . . . C6_87 C7_87 C8_87 C9_87 1(2) . . . . C7_87 C8_87 C9_87 C10_87 0(2) . . . . C6_87 N2_87 C10_87 C9_87 0.0(19) . . . . In9 N2_87 C10_87 C9_87 -175.8(10) . . . . C8_87 C9_87 C10_87 N2_87 -1(2) . . . . C5_88 N1_88 C1_88 C2_88 1.2(18) . . . . In9 N1_88 C1_88 C2_88 -170.1(10) . . . . N1_88 C1_88 C2_88 C3_88 0(2) . . . . C1_88 C2_88 C3_88 C4_88 -1(2) . . . . C2_88 C3_88 C4_88 C5_88 2(2) . . . . C1_88 N1_88 C5_88 C4_88 -0.7(17) . . . . In9 N1_88 C5_88 C4_88 170.9(9) . . . . C1_88 N1_88 C5_88 C6_88 -178.8(11) . . . . In9 N1_88 C5_88 C6_88 -7.3(14) . . . . C3_88 C4_88 C5_88 N1_88 -0.8(19) . . . . C3_88 C4_88 C5_88 C6_88 177.3(12) . . . . C10_88 N2_88 C6_88 C7_88 -1.9(19) . . . . In9 N2_88 C6_88 C7_88 -176.1(10) . . . . C10_88 N2_88 C6_88 C5_88 177.5(12) . . . . In9 N2_88 C6_88 C5_88 3.3(14) . . . . N1_88 C5_88 C6_88 N2_88 2.4(17) . . . . C4_88 C5_88 C6_88 N2_88 -175.7(12) . . . . N1_88 C5_88 C6_88 C7_88 -178.2(13) . . . . C4_88 C5_88 C6_88 C7_88 4(2) . . . . N2_88 C6_88 C7_88 C8_88 3(2) . . . . C5_88 C6_88 C7_88 C8_88 -176.8(15) . . . . C6_88 C7_88 C8_88 C9_88 -3(3) . . . . C7_88 C8_88 C9_88 C10_88 2(2) . . . . C6_88 N2_88 C10_88 C9_88 1(2) . . . . In9 N2_88 C10_88 C9_88 175.2(10) . . . . C8_88 C9_88 C10_88 N2_88 -1(2) . . . . C5_89 N1_89 C1_89 C2_89 0.7(19) . . . . In12 N1_89 C1_89 C2_89 -165.3(10) . . . . N1_89 C1_89 C2_89 C3_89 -3(2) . . . . C1_89 C2_89 C3_89 C4_89 5(2) . . . . C2_89 C3_89 C4_89 C5_89 -4(2) . . . . C1_89 N1_89 C5_89 C4_89 0.2(18) . . . . In12 N1_89 C5_89 C4_89 167.1(9) . . . . C1_89 N1_89 C5_89 C6_89 179.9(11) . . . . In12 N1_89 C5_89 C6_89 -13.2(14) . . . . C3_89 C4_89 C5_89 N1_89 1(2) . . . . C3_89 C4_89 C5_89 C6_89 -178.3(13) . . . . C10_89 N2_89 C6_89 C7_89 0.9(17) . . . . In12 N2_89 C6_89 C7_89 161.7(9) . . . . C10_89 N2_89 C6_89 C5_89 178.1(11) . . . . In12 N2_89 C6_89 C5_89 -21.1(14) . . . . N1_89 C5_89 C6_89 C7_89 -159.8(12) . . . . C4_89 C5_89 C6_89 C7_89 20(2) . . . . N1_89 C5_89 C6_89 N2_89 23.1(17) . . . . C4_89 C5_89 C6_89 N2_89 -157.1(12) . . . . N2_89 C6_89 C7_89 C8_89 -2.1(18) . . . . C5_89 C6_89 C7_89 C8_89 -179.1(12) . . . . C6_89 C7_89 C8_89 C9_89 2.4(19) . . . . C7_89 C8_89 C9_89 C10_89 -1.4(18) . . . . C6_89 N2_89 C10_89 C9_89 0.0(19) . . . . In12 N2_89 C10_89 C9_89 -159.1(10) . . . . C8_89 C9_89 C10_89 N2_89 0.2(19) . . . . C5_90 N1_90 C1_90 C2_90 -1.5(18) . . . . In10 N1_90 C1_90 C2_90 -158.3(9) . . . . N1_90 C1_90 C2_90 C3_90 3.2(19) . . . . C1_90 C2_90 C3_90 C4_90 -2(2) . . . . C2_90 C3_90 C4_90 C5_90 0(2) . . . . C1_90 N1_90 C5_90 C4_90 -1.1(18) . . . . In10 N1_90 C5_90 C4_90 157.5(10) . . . . C1_90 N1_90 C5_90 C6_90 177.2(11) . . . . In10 N1_90 C5_90 C6_90 -24.2(14) . . . . C3_90 C4_90 C5_90 N1_90 2(2) . . . . C3_90 C4_90 C5_90 C6_90 -176.1(14) . . . . C10_90 N2_90 C6_90 C7_90 0.7(19) . . . . In10 N2_90 C6_90 C7_90 165.0(10) . . . . C10_90 N2_90 C6_90 C5_90 -179.1(12) . . . . In10 N2_90 C6_90 C5_90 -14.8(15) . . . . N1_90 C5_90 C6_90 N2_90 26.6(17) . . . . C4_90 C5_90 C6_90 N2_90 -155.2(13) . . . . N1_90 C5_90 C6_90 C7_90 -153.2(13) . . . . C4_90 C5_90 C6_90 C7_90 25(2) . . . . N2_90 C6_90 C7_90 C8_90 -2(2) . . . . C5_90 C6_90 C7_90 C8_90 178.1(13) . . . . C6_90 C7_90 C8_90 C9_90 1(2) . . . . C7_90 C8_90 C9_90 C10_90 0(2) . . . . C6_90 N2_90 C10_90 C9_90 0(2) . . . . In10 N2_90 C10_90 C9_90 -162.3(11) . . . . C8_90 C9_90 C10_90 N2_90 -1(2) . . . . C5_91 N1_91 C1_91 C2_91 -1.0(19) . . . . In11 N1_91 C1_91 C2_91 166.1(11) . . . . N1_91 C1_91 C2_91 C3_91 0(2) . . . . C1_91 C2_91 C3_91 C4_91 1(2) . . . . C2_91 C3_91 C4_91 C5_91 0(2) . . . . C3_91 C4_91 C5_91 N1_91 -1(2) . . . . C3_91 C4_91 C5_91 C6_91 -176.9(13) . . . . C1_91 N1_91 C5_91 C4_91 1.4(18) . . . . In11 N1_91 C5_91 C4_91 -166.4(10) . . . . C1_91 N1_91 C5_91 C6_91 177.8(11) . . . . In11 N1_91 C5_91 C6_91 10.1(14) . . . . C10_91 N2_91 C6_91 C7_91 3.0(19) . . . . In11 N2_91 C6_91 C7_91 178.3(10) . . . . C10_91 N2_91 C6_91 C5_91 -176.5(11) . . . . In11 N2_91 C6_91 C5_91 -1.2(14) . . . . C4_91 C5_91 C6_91 N2_91 170.6(12) . . . . N1_91 C5_91 C6_91 N2_91 -5.8(16) . . . . C4_91 C5_91 C6_91 C7_91 -9(2) . . . . N1_91 C5_91 C6_91 C7_91 174.7(12) . . . . N2_91 C6_91 C7_91 C8_91 -4(2) . . . . C5_91 C6_91 C7_91 C8_91 175.4(12) . . . . C6_91 C7_91 C8_91 C9_91 3(2) . . . . C7_91 C8_91 C9_91 C10_91 -1(2) . . . . C8_91 C9_91 C10_91 N2_91 0(2) . . . . C6_91 N2_91 C10_91 C9_91 -1.0(19) . . . . In11 N2_91 C10_91 C9_91 -176.2(10) . . . . C5_92 N1_92 C1_92 C2_92 4(2) . . . . In11 N1_92 C1_92 C2_92 171.7(10) . . . . N1_92 C1_92 C2_92 C3_92 -3(2) . . . . C1_92 C2_92 C3_92 C4_92 3(2) . . . . C2_92 C3_92 C4_92 C5_92 -3(2) . . . . C1_92 N1_92 C5_92 C4_92 -3.8(19) . . . . In11 N1_92 C5_92 C4_92 -171.9(11) . . . . C1_92 N1_92 C5_92 C6_92 175.9(11) . . . . In11 N1_92 C5_92 C6_92 7.9(14) . . . . C3_92 C4_92 C5_92 N1_92 3(2) . . . . C3_92 C4_92 C5_92 C6_92 -176.5(14) . . . . C10_92 N2_92 C6_92 C7_92 1.3(18) . . . . In11 N2_92 C6_92 C7_92 171.7(9) . . . . C10_92 N2_92 C6_92 C5_92 -176.6(12) . . . . In11 N2_92 C6_92 C5_92 -6.3(14) . . . . N1_92 C5_92 C6_92 N2_92 -1.1(17) . . . . C4_92 C5_92 C6_92 N2_92 178.6(13) . . . . N1_92 C5_92 C6_92 C7_92 -178.9(12) . . . . C4_92 C5_92 C6_92 C7_92 1(2) . . . . N2_92 C6_92 C7_92 C8_92 -1(2) . . . . C5_92 C6_92 C7_92 C8_92 176.4(13) . . . . C6_92 C7_92 C8_92 C9_92 0(2) . . . . C7_92 C8_92 C9_92 C10_92 1(2) . . . . C6_92 N2_92 C10_92 C9_92 0(2) . . . . In11 N2_92 C10_92 C9_92 -169.9(11) . . . . C8_92 C9_92 C10_92 N2_92 -1(2) . . . . C5_93 N1_93 C1_93 C2_93 -6(2) . . . . In13 N1_93 C1_93 C2_93 -168.8(10) . . . . N1_93 C1_93 C2_93 C3_93 4(2) . . . . C1_93 C2_93 C3_93 C4_93 0(2) . . . . C2_93 C3_93 C4_93 C5_93 -2(2) . . . . C1_93 N1_93 C5_93 C4_93 2.9(18) . . . . In13 N1_93 C5_93 C4_93 166.9(10) . . . . C1_93 N1_93 C5_93 C6_93 -172.7(11) . . . . In13 N1_93 C5_93 C6_93 -8.7(14) . . . . C3_93 C4_93 C5_93 N1_93 1(2) . . . . C3_93 C4_93 C5_93 C6_93 176.4(13) . . . . C10_93 N2_93 C6_93 C7_93 -2.7(18) . . . . In13 N2_93 C6_93 C7_93 -177.7(9) . . . . C10_93 N2_93 C6_93 C5_93 174.7(11) . . . . In13 N2_93 C6_93 C5_93 -0.4(14) . . . . N1_93 C5_93 C6_93 N2_93 6.2(17) . . . . C4_93 C5_93 C6_93 N2_93 -169.2(12) . . . . N1_93 C5_93 C6_93 C7_93 -176.4(12) . . . . C4_93 C5_93 C6_93 C7_93 8.1(19) . . . . N2_93 C6_93 C7_93 C8_93 3.3(19) . . . . C5_93 C6_93 C7_93 C8_93 -173.9(12) . . . . C6_93 C7_93 C8_93 C9_93 -2(2) . . . . C7_93 C8_93 C9_93 C10_93 -1(2) . . . . C6_93 N2_93 C10_93 C9_93 0.2(19) . . . . In13 N2_93 C10_93 C9_93 175.1(10) . . . . C8_93 C9_93 C10_93 N2_93 2(2) . . . . C5_94 N1_94 C1_94 C2_94 -0.7(19) . . . . In13 N1_94 C1_94 C2_94 173.8(10) . . . . N1_94 C1_94 C2_94 C3_94 3(2) . . . . C1_94 C2_94 C3_94 C4_94 -5(2) . . . . C2_94 C3_94 C4_94 C5_94 5(2) . . . . C1_94 N1_94 C5_94 C4_94 0.8(18) . . . . In13 N1_94 C5_94 C4_94 -173.7(10) . . . . C1_94 N1_94 C5_94 C6_94 177.0(11) . . . . In13 N1_94 C5_94 C6_94 2.4(14) . . . . C3_94 C4_94 C5_94 N1_94 -3(2) . . . . C3_94 C4_94 C5_94 C6_94 -179.2(12) . . . . C10_94 N2_94 C6_94 C7_94 5.5(19) . . . . In13 N2_94 C6_94 C7_94 175.2(10) . . . . C10_94 N2_94 C6_94 C5_94 -173.6(10) . . . . In13 N2_94 C6_94 C5_94 -3.9(14) . . . . N1_94 C5_94 C6_94 N2_94 1.0(16) . . . . C4_94 C5_94 C6_94 N2_94 177.2(12) . . . . N1_94 C5_94 C6_94 C7_94 -178.1(12) . . . . C4_94 C5_94 C6_94 C7_94 -1.9(19) . . . . N2_94 C6_94 C7_94 C8_94 -3(2) . . . . C5_94 C6_94 C7_94 C8_94 175.6(13) . . . . C6_94 C7_94 C8_94 C9_94 0(2) . . . . C7_94 C8_94 C9_94 C10_94 2(2) . . . . C6_94 N2_94 C10_94 C9_94 -4.1(18) . . . . In13 N2_94 C10_94 C9_94 -173.7(10) . . . . C8_94 C9_94 C10_94 N2_94 1(2) . . . . C5_95 N1_95 C1_95 C2_95 0.3(19) . . . . In14 N1_95 C1_95 C2_95 160.0(10) . . . . N1_95 C1_95 C2_95 C3_95 -1(2) . . . . C1_95 C2_95 C3_95 C4_95 0(2) . . . . C2_95 C3_95 C4_95 C5_95 2.0(18) . . . . C1_95 N1_95 C5_95 C4_95 2.1(18) . . . . In14 N1_95 C5_95 C4_95 -160.0(10) . . . . C1_95 N1_95 C5_95 C6_95 -178.5(11) . . . . In14 N1_95 C5_95 C6_95 19.4(12) . . . . C3_95 C4_95 C5_95 N1_95 -3.2(18) . . . . C3_95 C4_95 C5_95 C6_95 177.4(11) . . . . C10_95 N2_95 C6_95 C7_95 -1.5(17) . . . . In14 N2_95 C6_95 C7_95 -160.9(9) . . . . C10_95 N2_95 C6_95 C5_95 178.6(10) . . . . In14 N2_95 C6_95 C5_95 19.2(13) . . . . N1_95 C5_95 C6_95 N2_95 -26.6(15) . . . . C4_95 C5_95 C6_95 N2_95 152.8(12) . . . . N1_95 C5_95 C6_95 C7_95 153.5(13) . . . . C4_95 C5_95 C6_95 C7_95 -27.1(17) . . . . N2_95 C6_95 C7_95 C8_95 3(2) . . . . C5_95 C6_95 C7_95 C8_95 -177.1(13) . . . . C6_95 C7_95 C8_95 C9_95 -3(2) . . . . C7_95 C8_95 C9_95 C10_95 1(2) . . . . C6_95 N2_95 C10_95 C9_95 -0.5(19) . . . . In14 N2_95 C10_95 C9_95 157.6(10) . . . . C8_95 C9_95 C10_95 N2_95 1(2) . . . . C5_96 N1_96 C1_96 C2_96 -0.4(19) . . . . In16 N1_96 C1_96 C2_96 159.1(10) . . . . N1_96 C1_96 C2_96 C3_96 -1(2) . . . . C1_96 C2_96 C3_96 C4_96 1(2) . . . . C2_96 C3_96 C4_96 C5_96 0(2) . . . . C1_96 N1_96 C5_96 C4_96 0.9(19) . . . . In16 N1_96 C5_96 C4_96 -160.1(11) . . . . C1_96 N1_96 C5_96 C6_96 179.9(11) . . . . In16 N1_96 C5_96 C6_96 18.8(15) . . . . C3_96 C4_96 C5_96 N1_96 -1(2) . . . . C3_96 C4_96 C5_96 C6_96 -179.4(13) . . . . C10_96 N2_96 C6_96 C7_96 0(2) . . . . In16 N2_96 C6_96 C7_96 -168.1(10) . . . . C10_96 N2_96 C6_96 C5_96 179.3(13) . . . . In16 N2_96 C6_96 C5_96 11.0(15) . . . . N1_96 C5_96 C6_96 N2_96 -20.2(18) . . . . C4_96 C5_96 C6_96 N2_96 158.7(12) . . . . N1_96 C5_96 C6_96 C7_96 158.8(12) . . . . C4_96 C5_96 C6_96 C7_96 -22(2) . . . . N2_96 C6_96 C7_96 C8_96 1(2) . . . . C5_96 C6_96 C7_96 C8_96 -177.8(13) . . . . C6_96 C7_96 C8_96 C9_96 -2(2) . . . . C7_96 C8_96 C9_96 C10_96 2(3) . . . . C6_96 N2_96 C10_96 C9_96 0(2) . . . . In16 N2_96 C10_96 C9_96 166.8(13) . . . . C8_96 C9_96 C10_96 N2_96 -1(3) . . . . C5_97 N1_97 C1_97 C2_97 -1(2) . . . . In15 N1_97 C1_97 C2_97 164.3(11) . . . . N1_97 C1_97 C2_97 C3_97 -4(2) . . . . C1_97 C2_97 C3_97 C4_97 7(3) . . . . C2_97 C3_97 C4_97 C5_97 -4(2) . . . . C1_97 N1_97 C5_97 C4_97 4(2) . . . . In15 N1_97 C5_97 C4_97 -162.5(11) . . . . C1_97 N1_97 C5_97 C6_97 -172.3(11) . . . . In15 N1_97 C5_97 C6_97 21.6(13) . . . . C3_97 C4_97 C5_97 N1_97 -1(2) . . . . C3_97 C4_97 C5_97 C6_97 174.4(13) . . . . C10_97 N2_97 C6_97 C7_97 -6(2) . . . . In15 N2_97 C6_97 C7_97 -179.8(10) . . . . C10_97 N2_97 C6_97 C5_97 175.4(12) . . . . In15 N2_97 C6_97 C5_97 1.8(15) . . . . N1_97 C5_97 C6_97 N2_97 -15.5(16) . . . . C4_97 C5_97 C6_97 N2_97 168.5(13) . . . . N1_97 C5_97 C6_97 C7_97 166.1(13) . . . . C4_97 C5_97 C6_97 C7_97 -10(2) . . . . N2_97 C6_97 C7_97 C8_97 6(2) . . . . C5_97 C6_97 C7_97 C8_97 -175.2(14) . . . . C6_97 C7_97 C8_97 C9_97 -1(3) . . . . C7_97 C8_97 C9_97 C10_97 -5(3) . . . . C6_97 N2_97 C10_97 C9_97 1(2) . . . . In15 N2_97 C10_97 C9_97 174.0(11) . . . . C8_97 C9_97 C10_97 N2_97 5(2) . . . . C5_98 N1_98 C1_98 C2_98 -2(2) . . . . In15 N1_98 C1_98 C2_98 173.6(11) . . . . N1_98 C1_98 C2_98 C3_98 6(2) . . . . C1_98 C2_98 C3_98 C4_98 -5(2) . . . . C2_98 C3_98 C4_98 C5_98 2(2) . . . . C1_98 N1_98 C5_98 C4_98 -1.9(18) . . . . In15 N1_98 C5_98 C4_98 -178.0(10) . . . . C1_98 N1_98 C5_98 C6_98 176.9(11) . . . . In15 N1_98 C5_98 C6_98 0.8(15) . . . . C3_98 C4_98 C5_98 N1_98 2(2) . . . . C3_98 C4_98 C5_98 C6_98 -176.5(12) . . . . C10_98 N2_98 C6_98 C7_98 2.4(18) . . . . In15 N2_98 C6_98 C7_98 -177.8(9) . . . . C10_98 N2_98 C6_98 C5_98 -172.9(11) . . . . In15 N2_98 C6_98 C5_98 6.8(13) . . . . N1_98 C5_98 C6_98 N2_98 -5.2(17) . . . . C4_98 C5_98 C6_98 N2_98 173.7(11) . . . . N1_98 C5_98 C6_98 C7_98 179.9(13) . . . . C4_98 C5_98 C6_98 C7_98 -1(2) . . . . N2_98 C6_98 C7_98 C8_98 0(2) . . . . C5_98 C6_98 C7_98 C8_98 174.4(13) . . . . C6_98 C7_98 C8_98 C9_98 -1(2) . . . . C7_98 C8_98 C9_98 C10_98 0(2) . . . . C6_98 N2_98 C10_98 C9_98 -3.0(19) . . . . In15 N2_98 C10_98 C9_98 177.3(9) . . . . C8_98 C9_98 C10_98 N2_98 1(2) . . . . Fastmolwidget-version-0.5.1/tests/test-data/1979688.cif000066400000000000000000065364241516714232100224310ustar00rootroot00000000000000####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_cu_BruecknerJK_153F40_0m _database_code_depnum_ccdc_archive 1979688 loop_ _citation_id _citation_doi _citation_year 1 10.1021/acs.orglett.0c01078 2020 loop_ _audit_author_name _audit_author_address 'Daniel Kratzert' ;University of Freiburg Germany ; _audit_update_record ; 2020-01-23 deposited with the CCDC. 2020-04-19 downloaded from the CCDC. ; _publ_section_references ; Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _audit_contact_author_address ; Albert-Ludwigs-Universita\"t Freiburg Institut fu\"r Anorganische und Analytische Chemie Albertstra\&se 21 Freiburg i. Br. 79104 Germany ; _audit_contact_author_email daniel.kratzert@ac.uni-freiburg.de _audit_contact_author_name 'Dr. Daniel Kratzert' _audit_contact_author_phone +497612036156 _publ_contact_author_id_orcid https://orcid.org/0000-0003-0970-9780 _audit_creation_method ; FinalCif by Daniel Kratzert, Freiburg 2019, https://github.com/dkratzert/FinalCif ; _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C38.50 H40 O12.50' _chemical_formula_moiety ? _chemical_formula_weight 702.70 _chemical_melting_point ? _chemical_absolute_configuration ad _space_group_crystal_system orthorhombic _space_group_IT_number 18 _space_group_name_H-M_alt 'P 21 21 2' _space_group_name_Hall 'P 2 2ab' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' _cell_length_a 19.678(3) _cell_length_b 37.0229(9) _cell_length_c 4.7720(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3476.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 102(2) _cell_measurement_reflns_used 9624 _cell_measurement_theta_min 2.547 _cell_measurement_theta_max 78.8605 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_recrystallization_method 'The compound was crystallized from hot methanol by cooling' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.343 _exptl_crystal_F_000 1484 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.040 _exptl_absorpt_coefficient_mu 0.838 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7697 _exptl_absorpt_correction_T_max 0.9288 _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 102(2) _diffrn_ambient_environment ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_radiation_probe x-ray _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 1.1 _diffrn_detector CPAD _diffrn_detector_type 'Bruker PHOTON III' _diffrn_detector_area_resol_mean 7.41 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Cu' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 51638 _diffrn_reflns_av_unetI/netI 0.0149 _diffrn_reflns_av_R_equivalents 0.0302 _diffrn_reflns_theta_min 2.387 _diffrn_reflns_theta_max 78.476 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -47 _diffrn_reflns_limit_k_max 46 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_limit_l_max 5 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 7338 _reflns_number_gt 7290 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.708 _reflns_Friedel_fraction_max 0.978 _reflns_Friedel_fraction_full 1.000 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker BIS V6.2.12/2019-08-12' _computing_cell_refinement 'SAINT V8.40A' _computing_data_reduction 'SAINT V8.40A' _computing_structure_solution 'SHELXT - CRYSTAL STRUCTURE SOLUTION - VERSION 2014/5' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; The methanol molecule is disordered around a special position and thus half occupied. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+1.7310P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7338 _refine_ls_number_parameters 479 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0368 _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_ref 0.0919 _refine_ls_wR_factor_gt 0.0917 _refine_ls_goodness_of_fit_ref 1.198 _refine_ls_restrained_S_all 1.199 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.262 _refine_diff_density_min -0.209 _refine_diff_density_rms 0.044 _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_Flack 0.04(2) _refine_ls_abs_structure_details ; Flack x determined using 2955 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.00232(11) 0.37061(7) 0.3615(5) 0.0240(5) Uani 1 1 d . . . . . H1 H -0.004416 0.382450 0.547826 0.029 Uiso 1 1 calc R U . . . O1 O 0.02619(8) 0.39536(5) 0.1512(4) 0.0239(4) Uani 1 1 d . . . . . C2 C 0.04929(11) 0.33785(7) 0.3773(5) 0.0222(5) Uani 1 1 d . . . . . H2 H 0.041865 0.324706 0.557764 0.027 Uiso 1 1 calc R U . . . O2 O -0.06534(10) 0.30877(7) -0.1251(5) 0.0444(5) Uani 1 1 d . . . . . C3 C 0.12367(11) 0.34684(6) 0.3437(5) 0.0188(4) Uani 1 1 d . . . . . O3 O 0.02748(9) 0.31504(5) 0.1395(4) 0.0280(4) Uani 1 1 d . . . . . C4 C 0.17159(12) 0.31982(6) 0.3825(5) 0.0191(4) Uani 1 1 d . . . . . O4 O 0.14805(8) 0.28609(4) 0.4503(4) 0.0215(3) Uani 1 1 d . . . . . O5 O 0.27337(9) 0.26484(4) 0.3552(5) 0.0296(4) Uani 1 1 d . . . . . C5 C 0.24236(11) 0.32684(6) 0.3402(5) 0.0191(4) Uani 1 1 d . . . . . O6 O 0.23152(8) 0.42552(4) 0.1932(3) 0.0192(3) Uani 1 1 d . . . . . C6 C 0.29485(12) 0.29983(6) 0.3375(6) 0.0235(5) Uani 1 1 d . . . . . O7 O 0.73086(9) 0.47914(4) 0.6156(4) 0.0278(4) Uani 1 1 d . . . . . C7 C 0.36205(12) 0.30935(6) 0.3087(6) 0.0246(5) Uani 1 1 d . . . . . H7 H 0.395856 0.291035 0.307928 0.030 Uiso 1 1 calc R U . . . O8 O 0.89175(9) 0.42106(5) 0.7874(4) 0.0336(4) Uani 1 1 d . . . . . C8 C 0.38186(12) 0.34604(6) 0.2800(6) 0.0222(5) Uani 1 1 d . . . . . O9 O 0.80099(8) 0.40908(4) 0.5219(4) 0.0222(4) Uani 1 1 d . . . . . C9 C 0.33258(11) 0.37240(6) 0.2656(5) 0.0199(4) Uani 1 1 d . . . . . H9 H 0.345488 0.396914 0.240601 0.024 Uiso 1 1 calc R U . . . O10 O 0.71633(8) 0.36267(4) 0.1160(4) 0.0267(4) Uani 1 1 d . . . . . C10 C 0.26263(12) 0.36330(6) 0.2877(5) 0.0195(4) Uani 1 1 d . . . . . O11 O 0.61510(9) 0.31944(5) -0.0335(4) 0.0284(4) Uani 1 1 d . . . . . C11 C 0.21156(11) 0.39014(6) 0.2511(5) 0.0180(4) Uani 1 1 d . . . . . O12 O 0.52253(8) 0.45508(4) 0.5609(3) 0.0189(3) Uani 1 1 d . . . . . C12 C 0.14374(12) 0.38230(6) 0.2726(5) 0.0194(4) Uani 1 1 d . . . . . C13 C 0.09056(11) 0.41131(6) 0.2202(5) 0.0202(5) Uani 1 1 d . . . . . H13 H 0.105712 0.425160 0.051506 0.024 Uiso 1 1 calc R U . . . C14 C -0.06280(13) 0.35437(8) 0.2459(6) 0.0323(6) Uani 1 1 d . . . . . H14A H -0.092167 0.345114 0.398248 0.039 Uiso 1 1 calc R U . . . H14B H -0.088559 0.372267 0.134159 0.039 Uiso 1 1 calc R U . . . C15 C -0.03688(13) 0.32419(8) 0.0651(6) 0.0319(6) Uani 1 1 d . . . . . C16 C 0.16202(14) 0.27563(7) 0.7376(6) 0.0278(5) Uani 1 1 d . . . . . H16A H 0.157773 0.249358 0.755926 0.042 Uiso 1 1 calc R U . . . H16B H 0.129459 0.287461 0.862909 0.042 Uiso 1 1 calc R U . . . H16C H 0.208276 0.282987 0.787893 0.042 Uiso 1 1 calc R U . . . C17 C 0.32322(15) 0.23737(6) 0.3063(8) 0.0377(7) Uani 1 1 d . . . . . H17A H 0.300883 0.213739 0.298159 0.057 Uiso 1 1 calc R U . . . H17B H 0.356507 0.237497 0.459030 0.057 Uiso 1 1 calc R U . . . H17C H 0.346375 0.242092 0.128199 0.057 Uiso 1 1 calc R U . . . C18 C 0.24752(12) 0.43131(7) -0.0987(5) 0.0240(5) Uani 1 1 d . . . . . H18A H 0.252400 0.457250 -0.134199 0.036 Uiso 1 1 calc R U . . . H18B H 0.210834 0.421604 -0.215474 0.036 Uiso 1 1 calc R U . . . H18C H 0.290174 0.418994 -0.144651 0.036 Uiso 1 1 calc R U . . . C19 C 0.08325(14) 0.43854(7) 0.4585(6) 0.0286(5) Uani 1 1 d . . . . . H19A H 0.126943 0.450553 0.490553 0.043 Uiso 1 1 calc R U . . . H19B H 0.069194 0.425955 0.629616 0.043 Uiso 1 1 calc R U . . . H19C H 0.048924 0.456593 0.408303 0.043 Uiso 1 1 calc R U . . . C20 C 0.77127(12) 0.46820(7) 0.3822(6) 0.0275(5) Uani 1 1 d . . . . . H20 H 0.764914 0.484217 0.215471 0.033 Uiso 1 1 calc R U . . . C21 C 0.75888(11) 0.42840(6) 0.3143(5) 0.0214(5) Uani 1 1 d . . . . . H21 H 0.775876 0.423023 0.121291 0.026 Uiso 1 1 calc R U . . . C22 C 0.68592(11) 0.41693(6) 0.3385(5) 0.0192(4) Uani 1 1 d . . . . . C23 C 0.66612(11) 0.38373(6) 0.2329(5) 0.0203(5) Uani 1 1 d . . . . . C24 C 0.59663(11) 0.37266(6) 0.2381(5) 0.0193(4) Uani 1 1 d . . . . . C25 C 0.56976(12) 0.34054(6) 0.1056(6) 0.0223(5) Uani 1 1 d . . . . . C26 C 0.50150(12) 0.33263(6) 0.1204(6) 0.0238(5) Uani 1 1 d . . . . . H26 H 0.484940 0.311299 0.033398 0.029 Uiso 1 1 calc R U . . . C27 C 0.45523(11) 0.35571(6) 0.2630(5) 0.0210(5) Uani 1 1 d . . . . . C28 C 0.47865(11) 0.38691(6) 0.3818(5) 0.0195(4) Uani 1 1 d . . . . . H28 H 0.447679 0.402561 0.474499 0.023 Uiso 1 1 calc R U . . . C29 C 0.54863(11) 0.39632(6) 0.3689(5) 0.0172(4) Uani 1 1 d . . . . . C30 C 0.57071(11) 0.43045(6) 0.4717(5) 0.0178(4) Uani 1 1 d . . . . . C31 C 0.63779(11) 0.44097(6) 0.4568(5) 0.0179(4) Uani 1 1 d . . . . . C32 C 0.65905(11) 0.47805(6) 0.5607(5) 0.0212(5) Uani 1 1 d . . . . . H32 H 0.635558 0.482025 0.743976 0.025 Uiso 1 1 calc R U . . . C33 C 0.84430(13) 0.46775(7) 0.4856(8) 0.0366(7) Uani 1 1 d . . . . . H33A H 0.876675 0.470540 0.328242 0.044 Uiso 1 1 calc R U . . . H33B H 0.852403 0.487182 0.624163 0.044 Uiso 1 1 calc R U . . . C34 C 0.85057(11) 0.43104(6) 0.6186(5) 0.0226(5) Uani 1 1 d . . . . . C35 C 0.74027(13) 0.33415(7) 0.2969(7) 0.0340(6) Uani 1 1 d . . . . . H35A H 0.777024 0.320965 0.203420 0.051 Uiso 1 1 calc R U . . . H35B H 0.702804 0.317537 0.337910 0.051 Uiso 1 1 calc R U . . . H35C H 0.757238 0.344594 0.472124 0.051 Uiso 1 1 calc R U . . . C36 C 0.58889(14) 0.28982(7) -0.1954(6) 0.0308(6) Uani 1 1 d . . . . . H36A H 0.626565 0.277149 -0.286890 0.046 Uiso 1 1 calc R U . . . H36B H 0.557544 0.299040 -0.338024 0.046 Uiso 1 1 calc R U . . . H36C H 0.564690 0.273068 -0.071573 0.046 Uiso 1 1 calc R U . . . C37 C 0.50029(14) 0.45070(7) 0.8456(6) 0.0291(5) Uani 1 1 d . . . . . H37A H 0.460892 0.466274 0.880081 0.044 Uiso 1 1 calc R U . . . H37B H 0.537214 0.457407 0.973257 0.044 Uiso 1 1 calc R U . . . H37C H 0.487593 0.425446 0.877807 0.044 Uiso 1 1 calc R U . . . C38 C 0.63748(12) 0.50904(6) 0.3660(6) 0.0242(5) Uani 1 1 d . . . . . H38A H 0.587772 0.510127 0.356932 0.036 Uiso 1 1 calc R U . . . H38B H 0.655813 0.504821 0.177915 0.036 Uiso 1 1 calc R U . . . H38C H 0.655101 0.531940 0.439052 0.036 Uiso 1 1 calc R U . . . O13 O 0.9588(2) 0.48086(11) 1.0443(9) 0.0337(9) Uani 0.5 1 d . . P A -1 H13A H 0.955437 0.460236 0.972254 0.051 Uiso 0.5 1 calc R U P A -1 C39 C 1.0123(4) 0.5002(5) 0.9115(11) 0.030(2) Uani 0.5 1 d . . P A -1 H39A H 1.012625 0.525207 0.978836 0.045 Uiso 0.5 1 calc R U P A -1 H39B H 1.005378 0.499988 0.708113 0.045 Uiso 0.5 1 calc R U P A -1 H39C H 1.055913 0.488733 0.955932 0.045 Uiso 0.5 1 calc R U P A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0161(10) 0.0356(13) 0.0203(12) 0.0055(11) 0.0005(9) 0.0005(9) O1 0.0166(7) 0.0350(9) 0.0203(8) 0.0066(7) -0.0039(7) -0.0026(7) C2 0.0195(11) 0.0289(12) 0.0182(12) 0.0003(10) -0.0007(9) -0.0052(9) O2 0.0321(10) 0.0665(14) 0.0345(11) 0.0009(11) -0.0097(9) -0.0267(10) C3 0.0165(10) 0.0243(11) 0.0156(10) -0.0011(9) -0.0004(8) -0.0027(8) O3 0.0214(8) 0.0369(9) 0.0256(9) -0.0035(8) -0.0015(7) -0.0121(7) C4 0.0219(11) 0.0178(10) 0.0178(11) -0.0032(9) -0.0010(9) -0.0039(8) O4 0.0233(8) 0.0189(7) 0.0223(8) 0.0013(7) -0.0002(7) -0.0074(6) O5 0.0248(8) 0.0133(7) 0.0506(12) 0.0006(8) 0.0049(9) -0.0018(6) C5 0.0185(10) 0.0175(10) 0.0214(11) -0.0015(9) -0.0016(9) -0.0030(8) O6 0.0222(7) 0.0162(7) 0.0192(8) 0.0020(6) -0.0015(7) -0.0015(6) C6 0.0251(12) 0.0148(10) 0.0305(13) 0.0006(9) 0.0007(10) -0.0016(9) O7 0.0230(8) 0.0212(8) 0.0391(11) -0.0012(8) -0.0116(8) -0.0036(6) C7 0.0188(11) 0.0171(10) 0.0380(14) 0.0037(10) -0.0012(10) 0.0020(8) O8 0.0233(8) 0.0413(10) 0.0362(11) 0.0092(9) -0.0081(8) -0.0050(8) C8 0.0181(10) 0.0190(10) 0.0296(13) 0.0005(10) -0.0021(9) -0.0029(8) O9 0.0164(7) 0.0214(8) 0.0288(9) 0.0029(7) -0.0023(7) -0.0008(6) C9 0.0183(10) 0.0159(9) 0.0255(12) 0.0012(9) -0.0025(9) -0.0025(8) O10 0.0183(8) 0.0249(8) 0.0368(10) -0.0033(8) 0.0025(7) 0.0034(6) C10 0.0200(10) 0.0180(10) 0.0203(11) 0.0004(8) -0.0023(9) -0.0015(8) O11 0.0216(8) 0.0238(8) 0.0398(11) -0.0114(8) -0.0011(8) 0.0013(7) C11 0.0200(10) 0.0163(9) 0.0177(11) 0.0008(8) -0.0028(9) -0.0002(8) O12 0.0197(7) 0.0198(7) 0.0172(8) 0.0006(6) -0.0003(6) 0.0029(6) C12 0.0205(10) 0.0241(11) 0.0136(10) 0.0000(8) -0.0032(9) 0.0007(9) C13 0.0159(10) 0.0262(11) 0.0185(11) 0.0029(9) -0.0033(9) 0.0002(9) C14 0.0172(11) 0.0509(16) 0.0288(14) 0.0128(13) -0.0036(10) -0.0073(11) C15 0.0203(11) 0.0495(16) 0.0260(14) 0.0078(12) 0.0005(10) -0.0170(11) C16 0.0382(14) 0.0212(11) 0.0242(13) 0.0016(10) -0.0002(11) -0.0024(10) C17 0.0344(14) 0.0148(10) 0.064(2) 0.0017(13) 0.0082(14) -0.0003(10) C18 0.0247(11) 0.0255(11) 0.0219(12) 0.0049(9) -0.0007(9) -0.0026(9) C19 0.0303(12) 0.0326(13) 0.0228(13) -0.0014(10) -0.0054(11) 0.0114(10) C20 0.0182(11) 0.0229(11) 0.0415(15) 0.0117(11) -0.0036(11) -0.0053(9) C21 0.0191(10) 0.0234(11) 0.0218(12) 0.0041(9) -0.0012(9) -0.0020(9) C22 0.0181(10) 0.0211(10) 0.0185(11) 0.0050(9) -0.0013(9) -0.0028(8) C23 0.0195(11) 0.0212(10) 0.0203(11) 0.0016(9) 0.0010(9) 0.0011(8) C24 0.0181(10) 0.0163(10) 0.0234(12) 0.0026(9) -0.0034(9) 0.0011(8) C25 0.0206(11) 0.0188(10) 0.0276(13) -0.0001(9) -0.0020(10) 0.0024(8) C26 0.0223(11) 0.0165(10) 0.0326(14) -0.0013(10) -0.0051(10) -0.0013(8) C27 0.0159(10) 0.0189(10) 0.0281(12) 0.0042(9) -0.0028(9) 0.0000(8) C28 0.0159(10) 0.0186(10) 0.0241(12) 0.0038(9) -0.0011(9) 0.0017(8) C29 0.0159(10) 0.0158(9) 0.0200(11) 0.0045(9) -0.0025(9) 0.0008(8) C30 0.0179(10) 0.0179(10) 0.0175(11) 0.0021(9) -0.0029(9) 0.0021(8) C31 0.0194(10) 0.0175(10) 0.0168(11) 0.0025(8) -0.0038(9) -0.0013(8) C32 0.0184(10) 0.0204(10) 0.0247(12) -0.0009(9) -0.0053(9) -0.0014(8) C33 0.0218(12) 0.0248(12) 0.063(2) 0.0118(13) -0.0097(13) -0.0063(10) C34 0.0137(10) 0.0276(11) 0.0264(12) 0.0005(10) 0.0019(9) -0.0034(9) C35 0.0235(12) 0.0231(11) 0.0555(19) -0.0042(12) -0.0076(13) 0.0061(9) C36 0.0334(13) 0.0249(12) 0.0340(15) -0.0078(11) -0.0063(12) 0.0046(10) C37 0.0320(13) 0.0376(14) 0.0177(12) -0.0011(11) 0.0008(10) 0.0055(11) C38 0.0242(11) 0.0177(10) 0.0306(13) -0.0003(10) -0.0031(10) -0.0004(9) O13 0.0270(18) 0.036(2) 0.039(2) -0.0079(19) 0.0059(18) -0.0034(16) C39 0.037(7) 0.032(2) 0.022(2) -0.001(3) 0.000(2) 0.000(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.438(3) . ? C1 C14 1.519(3) . ? C1 C2 1.527(3) . ? C1 H1 1.0000 . ? O1 C13 1.436(3) . ? C2 O3 1.478(3) . ? C2 C3 1.510(3) . ? C2 H2 1.0000 . ? O2 C15 1.210(4) . ? C3 C4 1.387(3) . ? C3 C12 1.412(3) . ? O3 C15 1.358(3) . ? C4 O4 1.371(3) . ? C4 C5 1.431(3) . ? O4 C16 1.451(3) . ? O5 C6 1.365(3) . ? O5 C17 1.432(3) . ? C5 C10 1.430(3) . ? C5 C6 1.438(3) . ? O6 C11 1.395(3) . ? O6 C18 1.444(3) . ? C6 C7 1.376(3) . ? O7 C20 1.427(3) . ? O7 C32 1.438(3) . ? C7 C8 1.419(3) . ? C7 H7 0.9500 . ? O8 C34 1.201(3) . ? C8 C9 1.378(3) . ? C8 C27 1.490(3) . ? O9 C34 1.351(3) . ? O9 C21 1.476(3) . ? C9 C10 1.421(3) . ? C9 H9 0.9500 . ? O10 C23 1.377(3) . ? O10 C35 1.443(3) . ? C10 C11 1.424(3) . ? O11 C25 1.359(3) . ? O11 C36 1.437(3) . ? C11 C12 1.370(3) . ? O12 C30 1.382(3) . ? O12 C37 1.437(3) . ? C12 C13 1.520(3) . ? C13 C19 1.526(3) . ? C13 H13 1.0000 . ? C14 C15 1.501(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C33 1.520(3) . ? C20 C21 1.528(3) . ? C20 H20 1.0000 . ? C21 C22 1.502(3) . ? C21 H21 1.0000 . ? C22 C23 1.384(3) . ? C22 C31 1.417(3) . ? C23 C24 1.428(3) . ? C24 C29 1.431(3) . ? C24 C25 1.447(3) . ? C25 C26 1.377(3) . ? C26 C27 1.422(3) . ? C26 H26 0.9500 . ? C27 C28 1.367(3) . ? C28 C29 1.422(3) . ? C28 H28 0.9500 . ? C29 C30 1.424(3) . ? C30 C31 1.378(3) . ? C31 C32 1.518(3) . ? C32 C38 1.536(3) . ? C32 H32 1.0000 . ? C33 C34 1.505(3) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? O13 C39 1.423(11) . ? O13 H13A 0.8400 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 C14 105.9(2) . . ? O1 C1 C2 110.05(19) . . ? C14 C1 C2 102.4(2) . . ? O1 C1 H1 112.6 . . ? C14 C1 H1 112.6 . . ? C2 C1 H1 112.6 . . ? C13 O1 C1 112.98(18) . . ? O3 C2 C3 109.02(19) . . ? O3 C2 C1 103.91(19) . . ? C3 C2 C1 114.0(2) . . ? O3 C2 H2 109.9 . . ? C3 C2 H2 109.9 . . ? C1 C2 H2 109.9 . . ? C4 C3 C12 120.8(2) . . ? C4 C3 C2 119.1(2) . . ? C12 C3 C2 120.1(2) . . ? C15 O3 C2 109.2(2) . . ? O4 C4 C3 117.3(2) . . ? O4 C4 C5 121.8(2) . . ? C3 C4 C5 120.8(2) . . ? C4 O4 C16 113.73(18) . . ? C6 O5 C17 116.85(19) . . ? C10 C5 C4 117.9(2) . . ? C10 C5 C6 117.0(2) . . ? C4 C5 C6 125.0(2) . . ? C11 O6 C18 113.07(18) . . ? O5 C6 C7 123.2(2) . . ? O5 C6 C5 115.9(2) . . ? C7 C6 C5 120.9(2) . . ? C20 O7 C32 113.43(19) . . ? C6 C7 C8 121.3(2) . . ? C6 C7 H7 119.4 . . ? C8 C7 H7 119.4 . . ? C9 C8 C7 119.3(2) . . ? C9 C8 C27 120.6(2) . . ? C7 C8 C27 120.1(2) . . ? C34 O9 C21 110.05(17) . . ? C8 C9 C10 120.7(2) . . ? C8 C9 H9 119.7 . . ? C10 C9 H9 119.7 . . ? C23 O10 C35 114.0(2) . . ? C9 C10 C11 120.6(2) . . ? C9 C10 C5 120.5(2) . . ? C11 C10 C5 118.9(2) . . ? C25 O11 C36 117.75(19) . . ? C12 C11 O6 119.2(2) . . ? C12 C11 C10 122.0(2) . . ? O6 C11 C10 118.74(19) . . ? C30 O12 C37 115.20(18) . . ? C11 C12 C3 119.2(2) . . ? C11 C12 C13 120.6(2) . . ? C3 C12 C13 120.3(2) . . ? O1 C13 C12 110.75(19) . . ? O1 C13 C19 111.1(2) . . ? C12 C13 C19 114.15(19) . . ? O1 C13 H13 106.8 . . ? C12 C13 H13 106.8 . . ? C19 C13 H13 106.8 . . ? C15 C14 C1 102.5(2) . . ? C15 C14 H14A 111.3 . . ? C1 C14 H14A 111.3 . . ? C15 C14 H14B 111.3 . . ? C1 C14 H14B 111.3 . . ? H14A C14 H14B 109.2 . . ? O2 C15 O3 120.7(3) . . ? O2 C15 C14 128.7(3) . . ? O3 C15 C14 110.6(2) . . ? O4 C16 H16A 109.5 . . ? O4 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? O4 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O5 C17 H17A 109.5 . . ? O5 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? O5 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O6 C18 H18A 109.5 . . ? O6 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? O6 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C13 C19 H19A 109.5 . . ? C13 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C13 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O7 C20 C33 106.1(2) . . ? O7 C20 C21 110.49(19) . . ? C33 C20 C21 102.07(19) . . ? O7 C20 H20 112.5 . . ? C33 C20 H20 112.5 . . ? C21 C20 H20 112.5 . . ? O9 C21 C22 110.36(18) . . ? O9 C21 C20 103.62(18) . . ? C22 C21 C20 114.1(2) . . ? O9 C21 H21 109.5 . . ? C22 C21 H21 109.5 . . ? C20 C21 H21 109.5 . . ? C23 C22 C31 121.0(2) . . ? C23 C22 C21 119.5(2) . . ? C31 C22 C21 119.5(2) . . ? O10 C23 C22 116.6(2) . . ? O10 C23 C24 122.1(2) . . ? C22 C23 C24 121.2(2) . . ? C23 C24 C29 117.6(2) . . ? C23 C24 C25 125.3(2) . . ? C29 C24 C25 116.9(2) . . ? O11 C25 C26 122.9(2) . . ? O11 C25 C24 116.5(2) . . ? C26 C25 C24 120.6(2) . . ? C25 C26 C27 121.4(2) . . ? C25 C26 H26 119.3 . . ? C27 C26 H26 119.3 . . ? C28 C27 C26 119.4(2) . . ? C28 C27 C8 120.5(2) . . ? C26 C27 C8 120.1(2) . . ? C27 C28 C29 121.0(2) . . ? C27 C28 H28 119.5 . . ? C29 C28 H28 119.5 . . ? C28 C29 C30 119.9(2) . . ? C28 C29 C24 120.5(2) . . ? C30 C29 C24 119.48(19) . . ? C31 C30 O12 119.1(2) . . ? C31 C30 C29 121.7(2) . . ? O12 C30 C29 118.83(19) . . ? C30 C31 C22 118.9(2) . . ? C30 C31 C32 120.2(2) . . ? C22 C31 C32 120.9(2) . . ? O7 C32 C31 110.83(18) . . ? O7 C32 C38 111.15(19) . . ? C31 C32 C38 113.68(19) . . ? O7 C32 H32 106.9 . . ? C31 C32 H32 106.9 . . ? C38 C32 H32 106.9 . . ? C34 C33 C20 102.96(19) . . ? C34 C33 H33A 111.2 . . ? C20 C33 H33A 111.2 . . ? C34 C33 H33B 111.2 . . ? C20 C33 H33B 111.2 . . ? H33A C33 H33B 109.1 . . ? O8 C34 O9 122.1(2) . . ? O8 C34 C33 128.0(2) . . ? O9 C34 C33 109.9(2) . . ? O10 C35 H35A 109.5 . . ? O10 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? O10 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? O11 C36 H36A 109.5 . . ? O11 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? O11 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O12 C37 H37A 109.5 . . ? O12 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? O12 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C32 C38 H38A 109.5 . . ? C32 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C32 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C39 O13 H13A 109.5 . . ? O13 C39 H39A 109.5 . . ? O13 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? O13 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C14 C1 O1 C13 -175.9(2) . . . . ? C2 C1 O1 C13 -66.0(3) . . . . ? O1 C1 C2 O3 -80.0(2) . . . . ? C14 C1 C2 O3 32.3(2) . . . . ? O1 C1 C2 C3 38.6(3) . . . . ? C14 C1 C2 C3 150.9(2) . . . . ? O3 C2 C3 C4 -70.9(3) . . . . ? C1 C2 C3 C4 173.5(2) . . . . ? O3 C2 C3 C12 108.9(2) . . . . ? C1 C2 C3 C12 -6.7(3) . . . . ? C3 C2 O3 C15 -143.1(2) . . . . ? C1 C2 O3 C15 -21.2(2) . . . . ? C12 C3 C4 O4 -179.8(2) . . . . ? C2 C3 C4 O4 -0.1(3) . . . . ? C12 C3 C4 C5 -2.6(4) . . . . ? C2 C3 C4 C5 177.2(2) . . . . ? C3 C4 O4 C16 -108.9(2) . . . . ? C5 C4 O4 C16 73.9(3) . . . . ? O4 C4 C5 C10 -176.1(2) . . . . ? C3 C4 C5 C10 6.8(3) . . . . ? O4 C4 C5 C6 6.0(4) . . . . ? C3 C4 C5 C6 -171.1(2) . . . . ? C17 O5 C6 C7 -7.9(4) . . . . ? C17 O5 C6 C5 169.9(3) . . . . ? C10 C5 C6 O5 -172.6(2) . . . . ? C4 C5 C6 O5 5.3(4) . . . . ? C10 C5 C6 C7 5.2(4) . . . . ? C4 C5 C6 C7 -176.8(3) . . . . ? O5 C6 C7 C8 177.5(3) . . . . ? C5 C6 C7 C8 -0.2(4) . . . . ? C6 C7 C8 C9 -3.6(4) . . . . ? C6 C7 C8 C27 177.1(3) . . . . ? C7 C8 C9 C10 1.9(4) . . . . ? C27 C8 C9 C10 -178.7(2) . . . . ? C8 C9 C10 C11 -175.1(2) . . . . ? C8 C9 C10 C5 3.3(4) . . . . ? C4 C5 C10 C9 175.1(2) . . . . ? C6 C5 C10 C9 -6.8(3) . . . . ? C4 C5 C10 C11 -6.4(3) . . . . ? C6 C5 C10 C11 171.7(2) . . . . ? C18 O6 C11 C12 -98.9(2) . . . . ? C18 O6 C11 C10 81.4(3) . . . . ? C9 C10 C11 C12 -179.6(2) . . . . ? C5 C10 C11 C12 1.9(4) . . . . ? C9 C10 C11 O6 0.0(3) . . . . ? C5 C10 C11 O6 -178.5(2) . . . . ? O6 C11 C12 C3 -177.2(2) . . . . ? C10 C11 C12 C3 2.5(4) . . . . ? O6 C11 C12 C13 2.9(3) . . . . ? C10 C11 C12 C13 -177.4(2) . . . . ? C4 C3 C12 C11 -2.2(3) . . . . ? C2 C3 C12 C11 178.1(2) . . . . ? C4 C3 C12 C13 177.8(2) . . . . ? C2 C3 C12 C13 -2.0(3) . . . . ? C1 O1 C13 C12 56.3(2) . . . . ? C1 O1 C13 C19 -71.7(2) . . . . ? C11 C12 C13 O1 158.6(2) . . . . ? C3 C12 C13 O1 -21.3(3) . . . . ? C11 C12 C13 C19 -75.2(3) . . . . ? C3 C12 C13 C19 104.9(3) . . . . ? O1 C1 C14 C15 84.1(2) . . . . ? C2 C1 C14 C15 -31.2(3) . . . . ? C2 O3 C15 O2 -179.6(2) . . . . ? C2 O3 C15 C14 0.8(3) . . . . ? C1 C14 C15 O2 -159.6(3) . . . . ? C1 C14 C15 O3 19.9(3) . . . . ? C32 O7 C20 C33 -174.99(18) . . . . ? C32 O7 C20 C21 -65.1(2) . . . . ? C34 O9 C21 C22 -144.3(2) . . . . ? C34 O9 C21 C20 -21.7(2) . . . . ? O7 C20 C21 O9 -80.1(2) . . . . ? C33 C20 C21 O9 32.3(3) . . . . ? O7 C20 C21 C22 39.9(3) . . . . ? C33 C20 C21 C22 152.4(2) . . . . ? O9 C21 C22 C23 -75.8(3) . . . . ? C20 C21 C22 C23 167.9(2) . . . . ? O9 C21 C22 C31 107.2(2) . . . . ? C20 C21 C22 C31 -9.1(3) . . . . ? C35 O10 C23 C22 101.2(2) . . . . ? C35 O10 C23 C24 -80.8(3) . . . . ? C31 C22 C23 O10 178.4(2) . . . . ? C21 C22 C23 O10 1.5(3) . . . . ? C31 C22 C23 C24 0.4(4) . . . . ? C21 C22 C23 C24 -176.6(2) . . . . ? O10 C23 C24 C29 179.0(2) . . . . ? C22 C23 C24 C29 -3.1(3) . . . . ? O10 C23 C24 C25 -5.3(4) . . . . ? C22 C23 C24 C25 172.6(2) . . . . ? C36 O11 C25 C26 6.6(4) . . . . ? C36 O11 C25 C24 -172.6(2) . . . . ? C23 C24 C25 O11 0.2(4) . . . . ? C29 C24 C25 O11 175.9(2) . . . . ? C23 C24 C25 C26 -179.1(2) . . . . ? C29 C24 C25 C26 -3.4(3) . . . . ? O11 C25 C26 C27 -178.7(2) . . . . ? C24 C25 C26 C27 0.5(4) . . . . ? C25 C26 C27 C28 1.8(4) . . . . ? C25 C26 C27 C8 -178.8(2) . . . . ? C9 C8 C27 C28 36.1(4) . . . . ? C7 C8 C27 C28 -144.5(3) . . . . ? C9 C8 C27 C26 -143.3(3) . . . . ? C7 C8 C27 C26 36.1(4) . . . . ? C26 C27 C28 C29 -1.0(4) . . . . ? C8 C27 C28 C29 179.5(2) . . . . ? C27 C28 C29 C30 174.3(2) . . . . ? C27 C28 C29 C24 -1.9(4) . . . . ? C23 C24 C29 C28 -179.9(2) . . . . ? C25 C24 C29 C28 4.1(3) . . . . ? C23 C24 C29 C30 3.9(3) . . . . ? C25 C24 C29 C30 -172.2(2) . . . . ? C37 O12 C30 C31 -102.1(2) . . . . ? C37 O12 C30 C29 84.8(3) . . . . ? C28 C29 C30 C31 -178.4(2) . . . . ? C24 C29 C30 C31 -2.1(3) . . . . ? C28 C29 C30 O12 -5.4(3) . . . . ? C24 C29 C30 O12 170.9(2) . . . . ? O12 C30 C31 C22 -173.6(2) . . . . ? C29 C30 C31 C22 -0.6(3) . . . . ? O12 C30 C31 C32 5.2(3) . . . . ? C29 C30 C31 C32 178.2(2) . . . . ? C23 C22 C31 C30 1.5(3) . . . . ? C21 C22 C31 C30 178.5(2) . . . . ? C23 C22 C31 C32 -177.3(2) . . . . ? C21 C22 C31 C32 -0.3(3) . . . . ? C20 O7 C32 C31 54.4(3) . . . . ? C20 O7 C32 C38 -73.0(2) . . . . ? C30 C31 C32 O7 160.4(2) . . . . ? C22 C31 C32 O7 -20.8(3) . . . . ? C30 C31 C32 C38 -73.5(3) . . . . ? C22 C31 C32 C38 105.2(2) . . . . ? O7 C20 C33 C34 84.5(3) . . . . ? C21 C20 C33 C34 -31.2(3) . . . . ? C21 O9 C34 O8 -179.1(2) . . . . ? C21 O9 C34 C33 1.4(3) . . . . ? C20 C33 C34 O8 -160.0(3) . . . . ? C20 C33 C34 O9 19.6(3) . . . . ? _shelx_res_file ; TITL cu_BruecknerJK_153F40_0m_a.res in P2(1)2(1)2 cu_BruecknerJK_153F40_0m.res created by SHELXL-2018/3 at 17:06:19 on 23-Jan-2020 REM Old TITL cu_BruecknerJK_153F40_0m_a.res in P2(1)2(1)2 REM SHELXT solution in P2(1)2(1)2 REM R1 0.113, Rweak 0.032, Alpha 0.002, Orientation as input REM Flack x = 0.180 ( 0.025 ) from Parsons' quotients REM Formula found by SHELXT: C77 O26 CELL 1.54178 19.6780 37.0229 4.7720 90.000 90.000 90.000 ZERR 4.000 0.0034 0.0009 0.0004 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, Z SYMM 1/2-X, 1/2+Y, -Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H O UNIT 154 160 50 RIGU 0.004 0.004 O13 C39 TEMP -171.150 L.S. 10 BOND $H LIST 4 ACTA CONF BUMP FMAP 2 PLAN 20 WGHT 0.029400 1.731000 FVAR 0.41945 C1 1 0.002319 0.370614 0.361522 11.00000 0.01609 0.03562 = 0.02031 0.00548 0.00049 0.00047 AFIX 13 H1 2 -0.004416 0.382450 0.547826 11.00000 -1.20000 AFIX 0 O1 3 0.026193 0.395359 0.151239 11.00000 0.01655 0.03498 = 0.02031 0.00663 -0.00386 -0.00263 C2 1 0.049293 0.337850 0.377280 11.00000 0.01952 0.02894 = 0.01819 0.00031 -0.00067 -0.00519 AFIX 13 H2 2 0.041865 0.324706 0.557764 11.00000 -1.20000 AFIX 0 O2 3 -0.065344 0.308771 -0.125127 11.00000 0.03212 0.06653 = 0.03452 0.00094 -0.00974 -0.02666 C3 1 0.123674 0.346838 0.343663 11.00000 0.01649 0.02435 = 0.01559 -0.00107 -0.00036 -0.00270 O3 3 0.027482 0.315035 0.139525 11.00000 0.02142 0.03693 = 0.02558 -0.00352 -0.00149 -0.01212 C4 1 0.171594 0.319823 0.382471 11.00000 0.02189 0.01778 = 0.01777 -0.00315 -0.00104 -0.00390 O4 3 0.148047 0.286091 0.450311 11.00000 0.02335 0.01892 = 0.02228 0.00130 -0.00019 -0.00740 O5 3 0.273370 0.264841 0.355213 11.00000 0.02484 0.01332 = 0.05064 0.00061 0.00489 -0.00179 C5 1 0.242363 0.326840 0.340189 11.00000 0.01845 0.01749 = 0.02136 -0.00153 -0.00159 -0.00303 O6 3 0.231517 0.425519 0.193208 11.00000 0.02225 0.01617 = 0.01918 0.00199 -0.00150 -0.00147 C6 1 0.294850 0.299829 0.337479 11.00000 0.02509 0.01478 = 0.03053 0.00063 0.00068 -0.00160 O7 3 0.730865 0.479137 0.615577 11.00000 0.02303 0.02118 = 0.03908 -0.00117 -0.01155 -0.00360 C7 1 0.362053 0.309355 0.308674 11.00000 0.01885 0.01707 = 0.03798 0.00368 -0.00120 0.00202 AFIX 43 H7 2 0.395856 0.291035 0.307928 11.00000 -1.20000 AFIX 0 O8 3 0.891751 0.421055 0.787372 11.00000 0.02330 0.04130 = 0.03618 0.00919 -0.00813 -0.00496 C8 1 0.381857 0.346035 0.280043 11.00000 0.01811 0.01897 = 0.02957 0.00049 -0.00215 -0.00286 O9 3 0.800987 0.409081 0.521920 11.00000 0.01643 0.02145 = 0.02877 0.00292 -0.00230 -0.00084 C9 1 0.332577 0.372399 0.265596 11.00000 0.01833 0.01588 = 0.02555 0.00125 -0.00252 -0.00249 AFIX 43 H9 2 0.345488 0.396914 0.240601 11.00000 -1.20000 AFIX 0 O10 3 0.716328 0.362668 0.115956 11.00000 0.01827 0.02493 = 0.03678 -0.00332 0.00252 0.00342 C10 1 0.262633 0.363298 0.287701 11.00000 0.02002 0.01803 = 0.02034 0.00038 -0.00230 -0.00153 O11 3 0.615097 0.319443 -0.033514 11.00000 0.02155 0.02381 = 0.03976 -0.01137 -0.00111 0.00131 C11 1 0.211562 0.390145 0.251135 11.00000 0.02001 0.01633 = 0.01773 0.00081 -0.00283 -0.00017 O12 3 0.522530 0.455075 0.560908 11.00000 0.01969 0.01976 = 0.01723 0.00059 -0.00027 0.00287 C12 1 0.143740 0.382303 0.272556 11.00000 0.02053 0.02409 = 0.01355 -0.00001 -0.00318 0.00071 C13 1 0.090562 0.411312 0.220230 11.00000 0.01587 0.02615 = 0.01851 0.00295 -0.00332 0.00023 AFIX 13 H13 2 0.105712 0.425160 0.051506 11.00000 -1.20000 AFIX 0 C14 1 -0.062799 0.354373 0.245885 11.00000 0.01719 0.05092 = 0.02884 0.01275 -0.00363 -0.00726 AFIX 23 H14A 2 -0.092167 0.345114 0.398248 11.00000 -1.20000 H14B 2 -0.088559 0.372267 0.134159 11.00000 -1.20000 AFIX 0 C15 1 -0.036884 0.324189 0.065103 11.00000 0.02027 0.04951 = 0.02604 0.00780 0.00046 -0.01701 C16 1 0.162022 0.275625 0.737563 11.00000 0.03817 0.02123 = 0.02416 0.00158 -0.00020 -0.00240 AFIX 137 H16A 2 0.157773 0.249358 0.755926 11.00000 -1.50000 H16B 2 0.129459 0.287461 0.862909 11.00000 -1.50000 H16C 2 0.208276 0.282987 0.787893 11.00000 -1.50000 AFIX 0 C17 1 0.323218 0.237375 0.306289 11.00000 0.03437 0.01479 = 0.06387 0.00175 0.00821 -0.00028 AFIX 137 H17A 2 0.300883 0.213739 0.298159 11.00000 -1.50000 H17B 2 0.356507 0.237497 0.459030 11.00000 -1.50000 H17C 2 0.346375 0.242092 0.128199 11.00000 -1.50000 AFIX 0 C18 1 0.247517 0.431307 -0.098743 11.00000 0.02467 0.02545 = 0.02194 0.00492 -0.00068 -0.00255 AFIX 137 H18A 2 0.252400 0.457250 -0.134199 11.00000 -1.50000 H18B 2 0.210834 0.421604 -0.215474 11.00000 -1.50000 H18C 2 0.290174 0.418994 -0.144651 11.00000 -1.50000 AFIX 0 C19 1 0.083251 0.438539 0.458496 11.00000 0.03034 0.03264 = 0.02280 -0.00145 -0.00535 0.01140 AFIX 137 H19A 2 0.126943 0.450553 0.490553 11.00000 -1.50000 H19B 2 0.069194 0.425955 0.629616 11.00000 -1.50000 H19C 2 0.048924 0.456593 0.408303 11.00000 -1.50000 AFIX 0 C20 1 0.771270 0.468205 0.382186 11.00000 0.01815 0.02289 = 0.04146 0.01168 -0.00362 -0.00528 AFIX 13 H20 2 0.764914 0.484217 0.215471 11.00000 -1.20000 AFIX 0 C21 1 0.758884 0.428404 0.314324 11.00000 0.01911 0.02339 = 0.02185 0.00410 -0.00124 -0.00202 AFIX 13 H21 2 0.775876 0.423023 0.121291 11.00000 -1.20000 AFIX 0 C22 1 0.685922 0.416926 0.338457 11.00000 0.01805 0.02111 = 0.01848 0.00498 -0.00125 -0.00283 C23 1 0.666121 0.383729 0.232923 11.00000 0.01948 0.02122 = 0.02027 0.00158 0.00103 0.00109 C24 1 0.596628 0.372663 0.238087 11.00000 0.01815 0.01634 = 0.02345 0.00264 -0.00339 0.00113 C25 1 0.569760 0.340539 0.105644 11.00000 0.02062 0.01878 = 0.02757 -0.00010 -0.00204 0.00245 C26 1 0.501498 0.332635 0.120394 11.00000 0.02231 0.01654 = 0.03256 -0.00131 -0.00509 -0.00129 AFIX 43 H26 2 0.484940 0.311299 0.033398 11.00000 -1.20000 AFIX 0 C27 1 0.455234 0.355708 0.262996 11.00000 0.01591 0.01893 = 0.02807 0.00421 -0.00282 -0.00003 C28 1 0.478650 0.386915 0.381835 11.00000 0.01588 0.01855 = 0.02413 0.00385 -0.00109 0.00165 AFIX 43 H28 2 0.447679 0.402561 0.474499 11.00000 -1.20000 AFIX 0 C29 1 0.548627 0.396319 0.368913 11.00000 0.01587 0.01583 = 0.01998 0.00447 -0.00254 0.00080 C30 1 0.570707 0.430455 0.471713 11.00000 0.01795 0.01786 = 0.01754 0.00214 -0.00287 0.00209 C31 1 0.637791 0.440973 0.456831 11.00000 0.01940 0.01746 = 0.01680 0.00249 -0.00377 -0.00128 C32 1 0.659055 0.478051 0.560742 11.00000 0.01843 0.02043 = 0.02474 -0.00093 -0.00525 -0.00137 AFIX 13 H32 2 0.635558 0.482025 0.743976 11.00000 -1.20000 AFIX 0 C33 1 0.844304 0.467754 0.485575 11.00000 0.02177 0.02483 = 0.06330 0.01180 -0.00973 -0.00633 AFIX 23 H33A 2 0.876675 0.470540 0.328242 11.00000 -1.20000 H33B 2 0.852403 0.487182 0.624163 11.00000 -1.20000 AFIX 0 C34 1 0.850573 0.431038 0.618601 11.00000 0.01372 0.02763 = 0.02639 0.00052 0.00194 -0.00338 C35 1 0.740268 0.334155 0.296859 11.00000 0.02352 0.02309 = 0.05552 -0.00421 -0.00761 0.00611 AFIX 137 H35A 2 0.777024 0.320965 0.203420 11.00000 -1.50000 H35B 2 0.702804 0.317537 0.337910 11.00000 -1.50000 H35C 2 0.757238 0.344594 0.472124 11.00000 -1.50000 AFIX 0 C36 1 0.588890 0.289819 -0.195372 11.00000 0.03344 0.02494 = 0.03400 -0.00781 -0.00635 0.00458 AFIX 137 H36A 2 0.626565 0.277149 -0.286890 11.00000 -1.50000 H36B 2 0.557544 0.299040 -0.338024 11.00000 -1.50000 H36C 2 0.564690 0.273068 -0.071573 11.00000 -1.50000 AFIX 0 C37 1 0.500290 0.450703 0.845638 11.00000 0.03202 0.03758 = 0.01767 -0.00114 0.00080 0.00553 AFIX 137 H37A 2 0.460892 0.466274 0.880081 11.00000 -1.50000 H37B 2 0.537214 0.457407 0.973257 11.00000 -1.50000 H37C 2 0.487593 0.425446 0.877807 11.00000 -1.50000 AFIX 0 C38 1 0.637483 0.509039 0.366037 11.00000 0.02420 0.01768 = 0.03063 -0.00026 -0.00308 -0.00042 AFIX 137 H38A 2 0.587772 0.510127 0.356932 11.00000 -1.50000 H38B 2 0.655813 0.504821 0.177915 11.00000 -1.50000 H38C 2 0.655101 0.531940 0.439052 11.00000 -1.50000 AFIX 0 PART -1 10.5 O13 3 0.958790 0.480861 1.044281 10.50000 0.02700 0.03557 = 0.03861 -0.00788 0.00595 -0.00345 AFIX 147 H13A 2 0.955437 0.460236 0.972254 10.50000 -1.50000 AFIX 0 C39 1 1.012345 0.500203 0.911451 10.50000 0.03694 0.03201 = 0.02196 -0.00056 -0.00015 -0.00036 AFIX 137 H39A 2 1.012625 0.525207 0.978836 10.50000 -1.50000 H39B 2 1.005378 0.499988 0.708113 10.50000 -1.50000 H39C 2 1.055913 0.488733 0.955932 10.50000 -1.50000 PART 0 AFIX 0 HKLF 4 REM cu_BruecknerJK_153F40_0m_a.res in P2(1)2(1)2 REM wR2 = 0.091855, GooF = S = 1.19822, Restrained GooF = 1.19862 for all data REM R1 = 0.036419 for 7290 Fo > 4sig(Fo) and 0.036838 for all 7338 data REM 479 parameters refined using 5 restraints END WGHT 0.0294 1.7311 REM Highest difference peak 0.262, deepest hole -0.209, 1-sigma level 0.044 Q1 1 0.0884 0.3430 0.3661 11.00000 0.05 0.26 Q2 1 0.5007 0.2480 -0.6272 11.00000 0.05 0.22 Q3 1 0.2988 0.3673 0.2656 11.00000 0.05 0.21 Q4 1 0.1164 0.3961 0.2411 11.00000 0.05 0.20 Q5 1 0.1479 0.3360 0.4297 11.00000 0.05 0.20 Q6 1 0.6306 0.3745 0.2414 11.00000 0.05 0.19 Q7 1 0.2491 0.3435 0.2718 11.00000 0.05 0.19 Q8 1 0.4216 0.3509 0.2812 11.00000 0.05 0.19 Q9 1 0.6014 0.4392 0.3854 11.00000 0.05 0.19 Q10 1 0.0315 0.3569 0.4005 11.00000 0.05 0.19 Q11 1 0.2404 0.3772 0.2396 11.00000 0.05 0.18 Q12 1 0.2678 0.3112 0.2908 11.00000 0.05 0.18 Q13 1 0.5150 0.3887 0.3819 11.00000 0.05 0.17 Q14 1 0.2094 0.3222 0.3411 11.00000 0.05 0.17 Q15 1 0.2091 0.3272 0.4152 11.00000 0.05 0.17 Q16 1 0.1772 0.3884 0.3474 11.00000 0.05 0.17 Q17 1 0.7203 0.4253 0.3406 11.00000 0.05 0.17 Q18 1 0.3267 0.3075 0.2921 11.00000 0.05 0.17 Q19 1 0.5888 0.3543 0.2095 11.00000 0.05 0.16 Q20 1 -0.0326 0.3622 0.3132 11.00000 0.05 0.16 ; _shelx_res_checksum 17612 _shelx_hkl_file ; 1 0 0 0.36031 0.34981 12 -1 0 0 -0.0279 0.03389 7 -1 0 0 0.09539 0.01993 4 2 0 0 267.703 5.73431 4 -2 0 0 271.551 5.85650 7 -2 0 0 257.821 5.72292 4 2 0 0 253.270 6.76969 12 -3 0 0 0.17812 0.14041 7 3 0 0 -0.4136 0.98235 12 3 0 0 0.26314 0.07457 4 -4 0 0 1355.93 29.2456 7 4 0 0 1380.57 32.0126 12 -4 0 0 1330.01 28.9859 4 4 0 0 1296.63 28.9948 4 -5 0 0 0.65773 0.12590 4 -5 0 0 1.12621 0.26017 7 5 0 0 2.14991 1.93558 12 5 0 0 0.52946 0.12833 4 -6 0 0 1.78527 0.34700 7 6 0 0 1.76819 2.25456 12 -6 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295.350 6.55803 4 -5 -3 0 305.672 6.97348 7 5 -3 0 297.614 9.40141 12 5 3 0 297.063 6.63452 4 -5 3 0 293.750 6.91334 7 5 -3 0 290.523 6.56965 4 -6 3 0 1696.46 36.5980 7 6 3 0 1668.56 36.2502 4 6 -3 0 1624.11 39.8336 12 -6 3 0 1720.08 36.1748 4 -6 -3 0 1640.73 36.6370 7 -6 -3 0 1684.55 36.2411 4 6 -3 0 1657.06 36.1797 4 7 -3 0 698.918 19.1513 12 -7 -3 0 617.333 20.9093 12 -7 -3 0 687.252 14.8300 4 7 -3 0 664.951 14.7561 4 7 3 0 659.989 14.8234 4 -7 3 0 686.312 14.7518 4 -7 -3 0 676.840 15.2874 7 -7 3 0 676.789 15.2435 7 8 3 0 424.634 9.25922 4 -8 -3 0 381.835 16.3357 12 -8 -3 0 399.670 9.98787 1 -8 -3 0 413.202 9.76449 7 8 -3 0 415.539 9.17448 4 -8 3 0 417.094 9.70826 7 8 -3 0 408.806 13.9619 12 -8 3 0 406.527 10.0668 1 -8 3 0 421.061 9.17163 4 8 -3 0 392.307 9.75371 1 -9 -3 0 1098.25 24.3358 7 -9 3 0 1098.53 24.7037 1 9 -3 0 1099.86 23.6445 4 -9 3 0 1009.32 25.0939 11 9 -3 0 1105.77 29.7972 12 -9 -3 0 1065.64 24.6108 1 -9 3 0 1065.07 24.2311 7 9 3 0 1077.48 23.7145 4 -10 -3 0 50.7790 2.20866 1 -10 3 0 48.6212 2.38785 7 10 -3 0 47.0595 1.50124 4 -10 3 0 45.0255 2.16894 1 10 -3 0 44.0095 1.96311 1 10 3 0 51.5447 1.92793 4 -10 3 0 38.1520 4.28462 11 -11 3 0 64.2477 4.78052 11 -11 -3 0 58.4687 2.57682 1 -11 3 0 61.3135 2.82430 1 -11 -3 0 58.1194 2.39403 7 11 3 0 60.2230 2.44141 1 11 -3 0 54.9335 1.82293 5 11 -3 0 57.8530 9.31627 12 11 -3 0 57.9743 2.36748 1 11 -3 0 59.4848 1.86564 4 11 3 0 56.6322 1.83037 5 11 3 0 57.0569 1.88599 4 -11 3 0 59.5713 2.34644 7 -12 3 0 58.7561 2.74821 1 12 3 0 58.3972 2.50398 1 12 -3 0 58.9864 2.49993 1 12 3 0 60.3459 2.02912 4 -12 -3 0 57.6409 2.69706 1 -12 3 0 67.4315 5.95889 11 12 -3 0 58.5434 1.91737 5 12 3 0 59.0463 1.90600 5 -12 -3 0 60.6001 2.54041 7 12 -3 0 58.8239 1.96243 4 -12 3 0 60.9316 2.53903 7 13 3 0 3.29631 0.78299 1 13 3 0 1.02600 0.39829 5 13 -3 0 1.14226 0.39333 5 -13 3 0 8.80789 4.14555 11 -13 -3 0 1.13008 0.85922 7 13 -3 0 0.85018 0.46520 4 -13 -3 0 1.13800 0.64052 1 13 3 0 0.63098 0.69147 4 13 -3 0 0.79856 0.51269 1 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45.7103 2.67194 2 -18 3 0 76.9963 3.18551 10 18 3 0 78.7903 3.53747 1 -18 -3 0 73.2380 2.56170 8 -18 -3 0 77.9652 2.56274 2 -18 3 0 77.6642 2.87227 6 -18 -3 0 72.8776 3.09266 10 18 -3 0 74.3303 2.65683 5 18 -3 0 78.4212 3.53888 1 -18 -3 0 72.0602 2.87078 6 18 -3 0 73.6487 2.67405 8 18 3 0 79.1939 2.66482 5 18 3 0 74.4674 2.72829 8 -19 -3 0 43.9703 2.31038 10 19 3 0 43.3481 2.00370 8 19 3 0 48.7419 1.95139 5 -19 3 0 48.3725 2.17324 6 -19 -3 0 45.4299 1.79215 2 -19 -3 0 45.3526 2.14323 6 -19 3 0 46.8375 2.31012 10 19 -3 0 44.4518 1.94659 8 -19 -3 0 41.6433 1.83779 8 -20 -3 0 34.5708 1.50418 2 -20 3 0 35.8357 1.95288 10 20 3 0 32.3722 2.19328 1 -20 -3 0 34.1587 1.77972 6 20 -3 0 30.8988 2.25131 1 20 3 0 33.6963 1.64480 8 20 3 0 33.9167 1.64888 5 -20 -3 0 36.7195 2.00080 10 -20 3 0 35.2314 1.80290 6 -21 3 0 2.56199 0.65466 6 21 3 0 2.65531 0.83066 5 -21 3 0 2.03144 0.75732 10 21 3 0 2.43671 0.91099 1 -21 -3 0 1.44553 0.69159 10 21 3 0 2.25964 0.76025 8 -21 -3 0 3.26447 0.71369 6 21 -3 0 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2344.65 57.5014 12 -5 4 0 2624.30 54.7516 7 -6 -4 0 518.298 11.5527 4 -6 -4 0 514.023 11.8248 7 -6 4 0 524.362 11.7817 7 6 -4 0 508.981 11.3403 4 -6 4 0 545.728 11.3437 4 -6 -4 0 460.771 15.0565 12 6 -4 0 538.281 15.1692 12 7 -4 0 1345.14 28.5057 4 7 -4 0 1293.62 34.3762 12 -7 4 0 1354.73 28.4941 4 7 4 0 1308.50 28.5880 4 -7 4 0 1341.66 29.0068 7 -7 -4 0 1326.28 28.5873 4 -7 -4 0 1309.98 29.0541 7 -7 -4 0 1195.46 33.2617 12 8 4 0 72.3311 1.96697 4 8 -4 0 80.7933 6.87567 12 8 -4 0 64.9195 2.32912 1 -8 4 0 67.4016 2.29210 7 8 -4 0 71.6382 1.87446 4 -8 4 0 72.1653 1.87031 4 -8 -4 0 76.4584 8.13224 12 -8 -4 0 72.0218 2.37378 7 -8 4 0 72.8614 2.61834 1 9 -4 0 1611.47 40.7521 12 -9 4 0 1579.85 34.8565 7 -9 -4 0 1455.28 41.5655 12 9 -4 0 1599.71 34.2241 4 -9 -4 0 1582.88 34.9360 7 9 4 0 1601.22 34.3347 4 -9 4 0 1535.16 35.7672 11 -9 4 0 1599.28 35.3388 1 -9 -4 0 1579.04 35.2377 1 9 -4 0 1541.16 34.9520 1 -10 -4 0 340.766 8.80996 1 -10 4 0 338.693 8.87588 1 10 4 0 333.522 7.88047 4 10 -4 0 337.655 7.77941 4 -10 -4 0 351.385 8.85873 7 -10 -4 0 301.751 17.5535 12 10 -4 0 335.143 8.53141 1 11 4 0 58.3844 1.91868 4 -11 4 0 57.4361 2.33810 7 -11 -4 0 61.8742 2.43413 7 11 -4 0 55.0020 1.83467 5 11 4 0 56.3888 1.84540 5 11 -4 0 55.2861 9.16800 12 -11 4 0 57.1404 4.57100 11 11 -4 0 56.6984 2.37492 1 -11 -4 0 62.5264 2.63668 1 -11 4 0 60.3089 2.66311 1 -12 4 0 80.1298 5.83249 11 12 -4 0 85.3544 12.2618 12 12 -4 0 76.4187 2.42846 5 12 4 0 84.7146 3.14931 1 12 4 0 82.0397 2.42023 5 -12 -4 0 82.2851 3.12125 7 12 -4 0 82.7379 2.47843 4 -12 -4 0 85.0046 3.37411 1 12 -4 0 83.2074 3.11515 1 12 4 0 80.9922 2.54888 4 -12 4 0 80.9923 3.05620 7 -13 4 0 8.98469 3.97583 11 13 -4 0 11.4503 0.79257 5 13 -4 0 8.12186 1.04686 1 13 -4 0 10.0787 0.90434 4 13 4 0 11.4037 1.19738 4 13 4 0 10.8674 1.16858 5 13 4 0 8.57035 1.03728 1 14 4 0 110.788 3.50444 4 14 4 0 111.464 4.03990 1 14 4 0 110.850 3.20643 5 -14 -4 0 106.751 4.12306 7 14 -4 0 111.955 4.08814 1 14 -4 0 110.460 3.40821 4 -14 4 0 110.556 4.11608 7 -14 4 0 99.9780 8.53923 11 -14 -4 0 112.469 4.37667 1 14 -4 0 111.532 3.43746 5 -15 -4 0 0.54257 1.05578 7 -15 4 0 10.6781 6.25053 11 15 4 0 0.24273 0.37648 5 15 4 0 -0.3695 0.63960 4 -15 -4 0 -0.1288 0.60107 1 15 -4 0 -0.1152 0.50224 1 15 4 0 0.16894 0.48970 1 -15 4 0 -0.2475 0.96451 7 15 -4 0 0.52937 0.47127 5 15 -4 0 0.68482 0.84435 4 16 4 0 76.2412 2.48961 5 -16 4 0 71.1406 4.29820 7 16 -4 0 71.6921 3.33202 1 16 4 0 73.3975 3.34633 1 16 -4 0 74.4096 2.54734 5 16 -4 0 70.6100 2.98709 4 -16 -4 0 68.5147 3.58021 1 -16 4 0 77.2675 2.99608 6 -16 -4 0 77.4571 5.31558 7 -17 -4 0 8.82579 1.26144 6 17 -4 0 9.52754 1.36477 1 -17 -4 0 9.73193 0.87550 2 -17 -4 0 8.06369 1.27030 10 -17 -4 0 8.44115 1.52921 1 17 -4 0 7.53664 1.03588 5 17 4 0 8.81036 0.85764 5 17 4 0 7.53608 1.26528 1 -17 -4 0 7.79894 1.09077 8 -17 4 0 8.73326 1.36718 10 -17 4 0 7.77959 0.98891 6 18 4 0 4.83214 0.82855 8 -18 -4 0 3.61637 0.93484 10 18 4 0 5.59240 0.83192 5 -18 -4 0 5.29778 0.96762 6 18 -4 0 3.84936 0.99341 1 -18 4 0 5.04508 0.86254 6 18 -4 0 3.89168 0.95403 5 18 -4 0 3.50923 0.80255 8 -18 4 0 5.45887 0.98905 10 -18 -4 0 4.92068 0.72270 2 -18 -4 0 4.65937 0.74068 8 18 4 0 4.94153 1.04125 1 -19 -4 0 26.2995 1.41765 8 19 -4 0 27.0746 2.36119 1 19 -4 0 28.9627 1.55383 8 -19 4 0 29.7832 1.65404 6 19 4 0 25.8944 2.89761 1 -19 -4 0 28.0468 1.36175 2 -19 -4 0 29.1938 1.65086 6 19 4 0 29.3835 1.60389 8 -19 -4 0 28.6986 1.89684 10 -19 4 0 30.1196 1.85355 10 19 4 0 28.4493 1.47613 5 20 4 0 13.0666 1.52646 1 -20 4 0 15.0419 1.21212 6 -20 4 0 14.9887 1.40185 10 20 -4 0 15.3255 1.73002 1 -20 -4 0 15.0798 1.44410 10 20 4 0 14.8622 1.14439 5 -20 -4 0 14.4028 0.97976 2 20 4 0 13.3359 1.26236 8 -20 -4 0 15.3936 1.29792 6 21 -4 0 22.3646 2.67116 1 21 4 0 20.1031 1.88860 1 21 4 0 19.3779 1.30002 8 21 4 0 18.9857 1.34464 5 -21 -4 0 24.2950 1.40790 6 -21 4 0 21.3020 1.52248 10 -21 -4 0 21.5374 1.52934 10 21 -4 0 21.7658 1.40290 10 -21 4 0 22.2498 1.36987 6 -21 -4 0 20.6845 1.09430 2 -22 -4 0 24.8814 1.51036 10 -22 -4 0 26.0924 1.13368 2 -22 4 0 26.5573 1.52928 10 22 -4 0 25.6278 1.41085 10 -22 -4 0 24.3156 1.35941 6 -22 4 0 26.8704 1.40153 6 -23 4 0 5.56580 0.75587 6 -23 -4 0 4.55909 0.73530 10 23 -4 0 5.02598 0.68247 10 -23 -4 0 5.94427 0.80684 6 -24 -4 0 61.3940 1.95224 10 24 -4 0 59.4054 1.83502 10 24 4 0 59.4579 1.86056 10 -24 4 0 59.1407 1.78747 6 0 -5 0 0.30354 0.13639 7 0 -5 0 0.38319 0.81888 12 1 -5 0 4.65308 0.29804 7 1 -5 0 3.28609 1.00157 12 -1 -5 0 3.85567 0.31052 7 1 5 0 3.44936 0.16999 4 -1 5 0 5.13400 0.31215 7 -1 -5 0 3.52974 0.93226 12 -2 -5 0 36.4519 1.09600 7 2 5 0 34.6989 0.87819 4 -2 -5 0 32.9146 0.87235 4 -2 5 0 34.6522 1.03939 7 2 -5 0 33.2487 2.24507 12 -3 -5 0 1006.19 21.4445 7 -3 -5 0 951.049 21.1420 4 -3 5 0 976.267 21.0394 4 -3 5 0 963.440 21.3515 7 3 5 0 997.160 21.1558 4 3 -5 0 976.711 23.5113 12 3 -5 0 951.888 21.0468 4 4 -5 0 1616.12 35.2779 12 -4 -5 0 1546.35 32.4579 7 -4 -5 0 1300.94 34.2728 12 -4 5 0 1475.33 32.3635 7 4 -5 0 1450.63 32.0109 4 -4 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235.922 6.20664 7 10 -5 0 239.182 5.57400 4 10 -5 0 247.196 12.6387 12 -10 -5 0 243.372 6.34446 7 -10 5 0 228.328 7.50546 11 10 -5 0 230.039 6.30233 1 10 5 0 234.820 5.69697 4 -10 -5 0 200.782 14.4638 12 11 -5 0 0.15039 0.41154 1 11 5 0 0.22933 0.30700 4 -11 -5 0 1.43676 0.60120 7 -11 -5 0 -0.0918 0.43055 1 11 -5 0 -5.6916 7.01731 12 -11 5 0 1.76965 2.53589 11 -11 5 0 1.08073 0.52474 7 11 -5 0 0.24670 0.27517 4 11 -5 0 0.40323 0.34232 5 -11 -5 0 -8.2222 10.8996 12 11 5 0 0.48114 0.34542 5 -12 -5 0 0.72970 0.58941 7 -12 5 0 1.70144 0.58734 7 -12 5 0 0.97009 3.41485 11 12 -5 0 1.31263 0.46440 1 -12 -5 0 1.51712 0.63760 1 12 5 0 1.13344 0.39405 4 12 -5 0 -1.6009 9.07336 12 12 5 0 1.62681 0.40060 5 12 -5 0 1.72942 0.39304 5 12 -5 0 1.08209 0.40061 4 13 -5 0 36.1914 2.00902 1 13 -5 0 35.5919 1.45632 5 13 5 0 33.8005 1.56101 4 -13 5 0 37.3013 2.45549 7 -13 5 0 38.1925 4.64303 11 -13 -5 0 36.0568 2.16052 1 13 -5 0 37.0075 1.55770 4 13 5 0 36.3381 2.02103 1 -13 -5 0 35.7483 2.06095 7 14 5 0 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41.3661 3.06970 8 -17 5 0 51.8332 2.21046 6 -17 5 0 50.2061 2.54660 10 18 -5 0 25.6034 1.57602 8 -18 -5 0 26.0498 1.51627 8 -18 5 0 27.6273 1.60741 6 -18 -5 0 26.6866 1.79864 6 -18 5 0 29.6647 1.93018 10 -18 -5 0 26.3341 2.33193 1 -18 -5 0 27.1832 1.88211 10 -18 -5 0 26.2873 1.37361 2 18 5 0 28.5977 1.46125 5 18 5 0 28.2120 1.54173 8 18 -5 0 29.5073 2.10852 1 18 5 0 29.2288 2.10918 1 19 5 0 3.00119 0.70359 8 -19 5 0 5.63715 0.96169 10 19 -5 0 1.88654 0.90072 1 -19 5 0 4.64702 0.78631 6 19 -5 0 3.10176 0.75573 8 19 5 0 4.55425 0.73982 5 19 5 0 2.37548 0.90848 1 -19 -5 0 3.05601 0.80099 6 -19 -5 0 3.45785 0.88962 10 -19 -5 0 3.54700 0.64465 8 -19 -5 0 2.54742 0.53410 2 -20 5 0 23.5366 1.40691 6 -20 -5 0 20.0062 1.87117 6 20 5 0 20.4858 1.83711 1 -20 -5 0 23.1098 1.62607 10 20 -5 0 19.0115 1.87004 1 -20 5 0 23.0383 1.62822 10 -20 -5 0 22.6694 1.18345 2 20 5 0 21.1736 1.25321 5 21 5 0 54.1845 1.97932 8 21 5 0 49.8145 2.01789 5 21 5 0 50.6829 3.64656 1 -21 -5 0 50.8533 2.09553 6 -21 -5 0 55.6054 2.36602 10 -21 5 0 52.5909 2.32226 10 -21 -5 0 52.5295 1.86817 2 -21 5 0 55.9009 2.17376 6 21 -5 0 53.4380 2.21933 10 -22 -5 0 1.86049 0.62097 10 -22 5 0 0.49908 0.60083 10 -22 -5 0 2.27416 0.71416 6 -22 5 0 0.50038 0.49232 6 22 -5 0 0.64646 0.54597 10 -22 -5 0 1.86681 0.44009 2 23 -5 0 10.5783 0.89542 10 -23 -5 0 11.5514 0.99332 10 -23 -5 0 11.1284 0.70491 2 -23 5 0 10.8575 0.89886 6 -24 -5 0 5.19109 0.70507 10 -24 5 0 6.97311 0.62460 6 24 -5 0 4.58873 0.55196 10 24 5 0 5.21179 0.63375 10 0 6 0 299.417 6.50434 4 0 6 0 302.572 6.87559 7 0 -6 0 290.627 6.86566 7 -1 6 0 265.264 5.92288 7 -1 -6 0 242.923 7.18999 12 1 6 0 258.349 5.69041 4 -1 -6 0 265.863 5.96107 7 1 -6 0 260.552 5.91188 7 -2 6 0 2123.58 46.2211 7 -2 -6 0 2138.77 48.4656 12 -3 6 0 665.673 14.7206 7 3 -6 0 673.390 17.1096 12 3 -6 0 645.193 14.3561 4 3 6 0 661.166 14.4860 4 -3 -6 0 682.774 14.8120 7 -3 6 0 670.575 14.3515 4 -3 -6 0 650.769 14.4807 4 4 -6 0 40.1902 0.99617 4 4 -6 0 39.0867 3.21763 12 -4 -6 0 42.9131 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0.22143 4 5 -7 0 1.80976 1.94580 12 -5 7 0 3.11392 0.21073 4 5 7 0 3.77746 0.29996 4 6 -7 0 38.8243 1.04163 4 -6 7 0 38.2513 1.45222 7 6 7 0 39.1536 1.17772 4 -6 -7 0 38.6346 1.50871 7 -6 7 0 39.8749 1.04004 4 6 -7 0 41.1026 4.24570 12 -7 -7 0 115.535 3.64433 1 7 -7 0 124.768 2.90248 4 -7 7 0 119.348 4.11900 11 -7 -7 0 127.221 3.54238 7 7 -7 0 123.737 7.09836 12 7 7 0 126.841 3.07341 4 -7 7 0 125.769 2.89944 4 -7 7 0 122.086 3.41519 7 7 -7 0 114.052 3.50344 1 -8 -7 0 43.4127 1.80540 7 8 7 0 45.8560 1.43506 4 8 -7 0 51.1735 5.85021 12 -8 7 0 43.1213 3.50520 11 8 -7 0 43.8596 1.27478 4 -8 -7 0 45.8568 2.05006 1 -8 7 0 41.0351 1.69780 7 -9 -7 0 47.1237 2.13967 1 -9 7 0 47.8946 1.91858 7 9 -7 0 48.0814 2.00490 1 9 7 0 47.4270 1.57050 4 -9 -7 0 50.2185 2.02672 7 9 -7 0 49.5877 1.43859 4 -9 7 0 43.2285 3.22952 11 9 -7 0 52.4563 6.85001 12 10 7 0 132.926 3.51320 4 -10 7 0 127.845 3.91809 7 10 -7 0 127.735 3.31690 4 -10 -7 0 132.051 4.26978 1 -10 7 0 133.347 5.33737 11 -10 -7 0 128.704 4.03190 7 10 -7 0 149.120 10.4588 12 10 -7 0 127.177 4.04907 1 -11 7 0 160.889 6.57133 11 -11 -7 0 149.654 4.89107 1 11 7 0 152.222 4.01658 5 -11 7 0 156.727 4.58496 7 11 -7 0 148.677 4.67946 1 -11 -7 0 158.951 4.74156 7 11 -7 0 125.583 11.8925 12 11 -7 0 152.768 3.89288 4 11 7 0 151.783 4.07863 4 11 -7 0 147.945 4.11081 5 12 -7 0 191.609 5.71653 1 12 7 0 196.216 5.08685 4 -12 7 0 194.550 7.74355 11 12 7 0 188.200 4.81595 5 12 -7 0 178.639 5.00862 5 12 -7 0 190.876 4.86289 4 12 -7 0 198.628 15.5746 12 -12 7 0 191.859 5.59892 7 -12 -7 0 188.301 5.71608 7 -12 -7 0 194.434 5.99809 1 -13 7 0 250.040 7.22041 7 -13 -7 0 259.303 7.66483 1 13 7 0 259.032 7.10946 4 13 -7 0 261.162 6.47079 4 13 -7 0 251.649 6.42064 5 -13 7 0 258.463 9.77628 11 -13 -7 0 263.724 7.92510 7 13 -7 0 255.085 7.35007 1 13 7 0 261.097 6.36199 5 -14 -7 0 83.0950 3.71803 1 -14 7 0 80.0526 7.28421 11 14 7 0 89.1907 2.69483 5 14 -7 0 90.0226 3.56806 1 14 -7 0 83.8805 2.89998 5 -14 -7 0 79.7698 3.52747 7 14 7 0 90.6792 3.57279 1 14 7 0 87.5630 3.03118 4 -14 7 0 84.4586 3.49355 7 15 7 0 707.489 17.1559 1 15 7 0 701.466 15.8131 5 -15 -7 0 664.732 18.6022 7 15 7 0 691.852 16.4044 4 15 -7 0 658.189 15.8608 5 -15 7 0 659.353 20.1829 11 15 -7 0 697.162 17.1869 1 -15 -7 0 718.830 17.6807 1 -16 -7 0 73.4845 2.81054 8 16 -7 0 75.4950 3.46267 1 16 7 0 77.1850 3.46514 1 -16 -7 0 72.3626 2.49160 2 -16 7 0 76.9699 2.77765 6 -16 7 0 77.1555 3.18869 10 -16 -7 0 78.6941 3.80461 1 -16 -7 0 81.1391 3.19447 10 -16 7 0 84.1790 8.22849 11 -17 -7 0 1.71767 0.72302 10 -17 -7 0 1.56812 0.94782 6 -17 -7 0 2.77087 0.56303 2 17 7 0 3.36085 0.89343 1 -17 -7 0 2.16907 0.99754 1 17 7 0 2.27258 0.74508 8 -17 -7 0 3.18460 0.69397 8 17 -7 0 3.75677 1.08203 1 17 -7 0 1.91273 0.78678 8 -17 7 0 3.54558 0.73784 6 -17 7 0 1.65922 0.75162 10 18 -7 0 319.186 9.38741 1 18 7 0 320.129 9.29102 1 -18 -7 0 317.027 9.76257 1 -18 -7 0 314.671 9.00003 8 18 7 0 324.649 8.03650 5 -18 -7 0 323.270 9.15899 6 -18 -7 0 340.602 10.3860 10 -19 -7 0 7.90891 0.90496 8 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41.3299 4 0 -8 0 1940.12 41.6622 7 1 -8 0 1550.30 33.4748 7 1 -8 0 1543.86 35.8223 12 -1 8 0 1557.47 33.4824 7 -1 -8 0 1559.88 33.5218 7 -1 -8 0 1459.10 35.3533 12 -2 8 0 282.405 6.49607 7 2 8 0 277.441 6.21438 4 -2 -8 0 277.855 8.23668 12 2 -8 0 272.828 8.72553 12 -2 -8 0 287.147 6.57578 7 -3 8 0 765.334 16.9340 7 -3 -8 0 789.742 17.0542 7 3 -8 0 740.377 19.6956 12 3 8 0 755.440 16.6561 4 4 8 0 2.89244 0.24788 4 -4 8 0 2.97858 0.15512 4 4 -8 0 2.47254 1.81419 12 -4 -8 0 2.45250 0.39124 7 -4 8 0 3.26525 0.39853 7 5 -8 0 610.985 13.5384 4 5 8 0 610.599 13.7210 4 -5 8 0 630.075 13.5592 4 -5 -8 0 622.616 14.4617 7 5 -8 0 625.419 17.7201 12 -5 8 0 633.360 14.2831 7 -6 8 0 1282.53 27.4277 4 -6 -8 0 1306.18 28.1559 7 -6 -8 0 1189.68 28.3476 1 6 8 0 1284.27 27.6360 4 6 -8 0 1243.00 32.3520 12 6 -8 0 1259.65 27.4277 4 -6 8 0 1289.69 28.0365 7 7 -8 0 1.54950 0.22822 4 7 8 0 1.97238 0.31166 4 -7 8 0 1.63432 1.07507 11 7 -8 0 2.58648 3.02451 12 -7 -8 0 2.52434 0.50649 7 7 -8 0 0.78224 0.33574 1 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0.55153 5 -12 8 0 6.95408 1.02658 7 13 8 0 7.55889 0.94856 4 13 -8 0 7.11957 0.96826 1 13 -8 0 13.2200 14.9117 12 13 -8 0 8.31164 0.88865 4 -13 8 0 7.22703 3.31835 11 -13 -8 0 7.92941 1.36601 7 13 -8 0 8.67406 0.89487 5 -13 -8 0 7.01225 1.11620 1 13 8 0 7.15502 0.76788 5 14 -8 0 36.1490 2.55045 4 14 -8 0 39.7672 2.26181 1 -14 -8 0 37.6116 2.37941 1 -14 -8 0 37.1820 2.34977 7 14 8 0 39.0482 1.57410 5 14 8 0 42.2195 2.30690 1 14 8 0 37.8510 1.90092 4 -14 8 0 36.6730 2.28260 7 15 8 0 1510.19 33.5783 1 -15 8 0 1381.73 33.3673 7 -15 -8 0 1496.83 34.0898 1 15 -8 0 1472.48 33.5687 1 -15 -8 0 1390.47 33.5998 7 -15 8 0 1420.52 36.0461 11 15 8 0 1410.83 32.6940 4 15 8 0 1463.25 32.0962 5 -16 -8 0 211.342 5.58585 2 -16 -8 0 220.098 7.24694 1 16 8 0 221.918 6.84743 1 -16 -8 0 216.099 6.35250 10 -16 8 0 210.889 5.83671 6 -16 -8 0 207.302 5.67021 8 -16 8 0 207.970 6.36253 10 16 8 0 222.037 6.10314 5 -16 8 0 188.410 11.9672 11 16 -8 0 220.746 6.91108 1 -17 -8 0 50.2665 2.57706 6 -17 -8 0 55.0335 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65.6846 2.55882 7 -3 22 0 60.9795 3.52636 11 3 22 0 60.1910 2.84473 4 3 -22 0 50.3460 7.30405 12 -3 22 0 63.8533 1.73980 5 3 22 0 60.2073 1.62112 5 3 22 0 64.9379 2.61775 7 -3 -22 0 63.3738 2.60928 7 3 -22 0 60.0175 2.74394 1 -3 -22 0 59.7252 2.74911 1 -4 22 0 56.2943 2.39320 7 4 22 0 54.3735 1.50884 5 4 22 0 53.4230 1.98085 4 -4 22 0 58.4802 3.49150 11 -4 22 0 56.3810 1.65238 5 4 -22 0 59.8069 2.74540 1 4 22 0 57.3874 2.49664 7 -4 -22 0 56.4172 2.47527 7 -4 -22 0 60.9199 2.77062 1 4 -22 0 53.5136 6.88488 12 -5 22 0 41.8540 3.29095 11 5 22 0 41.2269 1.73493 4 -5 -22 0 43.5503 2.18466 7 5 -22 0 34.0297 7.35637 12 -5 22 0 43.5273 2.07544 7 5 22 0 44.0776 2.17263 7 -5 22 0 42.7986 1.36609 5 -5 -22 0 40.5463 2.28501 1 5 -22 0 38.3151 2.19479 1 6 22 0 276.707 7.21242 4 -6 22 0 285.827 8.91877 11 6 22 0 277.824 6.57775 5 -6 -22 0 282.644 7.94800 7 -6 -22 0 300.570 8.35384 1 -6 22 0 284.514 6.74219 5 6 -22 0 303.352 8.32583 1 -6 22 0 288.769 7.81524 7 6 -22 0 288.694 15.7354 12 7 -22 0 170.666 13.0495 12 -7 -22 0 167.233 5.51313 1 -7 22 0 165.572 4.41730 5 7 22 0 151.834 3.84801 5 7 -22 0 162.604 5.39431 1 -7 22 0 152.378 6.23789 11 -7 22 0 154.309 5.28042 7 7 22 0 152.012 4.49923 4 -7 -22 0 149.949 5.09361 7 -8 22 0 17.4486 1.54009 7 -8 -22 0 17.7074 1.64432 7 8 22 0 18.6124 1.44696 4 8 -22 0 19.9304 7.97735 12 8 -22 0 18.6011 1.64898 1 -8 22 0 16.9582 2.66326 11 -8 -22 0 19.9248 1.75642 1 -8 22 0 18.3588 1.08361 5 -9 22 0 2.47916 0.45859 5 -9 22 0 6.39644 2.39950 11 9 -22 0 4.88663 8.19800 12 -9 -22 0 2.54780 0.80793 1 9 -22 0 1.60470 0.70574 1 9 22 0 2.60290 0.41949 5 -9 -22 0 1.72423 0.96994 7 9 22 0 3.27613 0.84537 4 -9 22 0 3.48533 0.89371 7 10 22 0 511.685 11.5431 5 -10 -22 0 484.150 13.2084 7 -10 22 0 505.555 14.9357 11 -10 22 0 489.122 11.5737 5 10 22 0 485.587 12.3747 4 -10 -22 0 517.805 13.5173 1 10 -22 0 513.064 13.3704 1 10 -22 0 492.825 26.7758 12 -11 -22 0 641.840 16.2145 1 -11 22 0 585.055 15.5699 7 -11 -22 0 613.986 17.9515 7 11 -22 0 641.060 16.0021 1 -11 22 0 628.262 17.9096 11 11 22 0 585.875 15.0105 4 11 22 0 616.778 14.0972 5 -12 22 0 29.8016 1.51710 6 -12 22 0 39.6740 6.97875 11 12 -22 0 30.3435 1.84198 8 -12 -22 0 27.5354 1.57132 8 12 -22 0 36.9445 15.4035 12 -12 -22 0 31.9460 1.46872 2 12 22 0 31.2930 1.36719 5 12 -22 0 28.8500 1.92922 10 -12 -22 0 32.0257 3.10029 1 -12 -22 0 27.2374 1.96877 10 12 -22 0 28.1695 1.72820 9 -13 22 0 32.9199 1.76802 9 -13 22 0 31.5175 1.58154 6 13 -22 0 43.4627 19.0912 12 13 22 0 33.9457 1.48308 5 -13 -22 0 29.8954 1.89563 10 -13 -22 0 36.0164 2.59215 1 -13 -22 0 34.2387 1.43860 2 13 -22 0 33.1259 1.84686 8 13 -22 0 34.0460 1.90714 9 -13 22 0 33.8348 4.92587 11 -13 -22 0 31.8858 1.63934 8 13 -22 0 28.4585 1.89614 10 13 -22 0 34.3456 2.46423 1 -14 -22 0 63.8379 2.20236 2 -14 22 0 59.8970 7.41179 11 14 -22 0 59.1027 2.44935 8 -14 -22 0 59.9753 2.73626 10 -14 22 0 59.7245 2.28290 6 -14 -22 0 65.7963 3.46782 1 -14 -22 0 62.8815 2.38692 8 14 -22 0 58.5795 2.60581 9 14 -22 0 59.0668 2.75237 10 14 -22 0 65.0609 24.7656 12 14 -22 0 62.4528 3.28317 1 -14 22 0 59.6730 3.03348 9 14 22 0 60.5646 2.16328 5 -15 -22 0 11.7110 0.98281 8 15 -22 0 14.4930 1.26373 8 15 -22 0 63.7443 48.2354 12 -15 22 0 10.5863 1.02410 6 -15 -22 0 12.6751 0.89872 2 -15 22 0 10.7171 1.20939 9 15 -22 0 11.7706 1.28769 9 -15 -22 0 10.9682 1.28198 10 -15 -22 0 12.8590 2.33849 1 15 -22 0 11.3656 1.29221 10 16 -22 0 3.70261 0.78448 10 -16 22 0 2.34057 0.84839 9 16 -22 0 3.27821 0.84236 9 16 22 0 4.85669 0.69129 5 16 -22 0 2.66429 1.03117 1 -16 22 0 4.53738 0.72825 6 -16 -22 0 3.61848 0.61715 8 -16 22 0 6.96381 5.45066 11 -16 -22 0 4.90164 0.90500 10 16 -22 0 4.04970 0.77484 8 -16 -22 0 2.88202 1.04082 1 -16 -22 0 3.96278 0.61462 2 -17 22 0 1.88110 0.62559 6 -17 -22 0 1.92413 1.01683 1 17 22 0 1.83532 0.52298 5 -17 -22 0 1.75697 0.65773 10 17 -22 0 2.21235 1.05725 1 17 22 0 3.22330 0.89783 1 -17 -22 0 1.99908 0.59942 8 -17 22 0 4.91801 7.45578 11 17 -22 0 0.99572 0.62537 8 -17 -22 0 2.42534 0.55028 2 -18 -22 0 0.69441 0.40262 2 18 -22 0 0.25124 0.57468 10 -18 -22 0 0.51347 0.38498 8 18 22 0 0.97523 0.46858 5 -18 -22 0 0.89058 0.50792 10 -18 22 0 0.41683 0.48739 6 -19 -22 0 7.26361 0.70136 8 -19 22 0 7.20578 0.81597 6 -19 -22 0 7.54928 0.67901 2 19 22 0 9.43043 0.78923 8 -19 -22 0 7.10556 0.94255 10 19 -22 0 7.63407 1.09065 10 20 22 0 9.24868 0.70332 8 -20 -22 0 7.94344 0.64331 8 -20 -22 0 8.52724 0.66035 2 -20 -22 0 9.44702 0.91980 10 -20 22 0 8.57509 0.79500 6 20 -22 0 10.5322 0.86091 10 -21 22 0 43.2384 1.47151 6 21 -22 0 42.0765 1.59308 10 -21 -22 0 40.6738 1.83586 10 -21 -22 0 44.6199 1.57755 2 -22 -22 0 19.2731 0.74116 2 -22 -22 0 19.9574 0.84340 10 0 -23 0 1.58809 3.73031 12 0 23 0 1.48725 1.88365 11 0 23 0 0.85523 0.52230 7 0 -23 0 0.18969 0.44615 1 -1 -23 0 2.51854 3.35571 12 1 -23 0 -0.3750 3.83110 12 1 23 0 2.04287 0.62086 7 1 23 0 1.78879 0.27297 5 -1 23 0 3.00142 1.85078 11 -1 -23 0 1.05048 0.57537 1 -1 23 0 1.86687 0.29115 5 -1 -23 0 1.39775 0.57141 7 -1 23 0 2.12954 0.66286 7 1 23 0 2.85897 2.00464 11 1 -23 0 1.53353 0.66895 1 2 23 0 19.5446 1.37749 7 -2 -23 0 15.7862 4.24093 12 -2 -23 0 18.0667 1.48724 1 -2 23 0 17.3079 2.26972 11 2 -23 0 19.1668 1.50010 1 -2 23 0 18.9735 1.38855 7 2 -23 0 24.5263 5.49389 12 -2 -23 0 20.5004 1.42042 7 2 23 0 18.1908 0.70189 5 -2 23 0 18.1736 0.74860 5 3 23 0 96.1758 2.41430 5 -3 -23 0 97.8137 3.75771 1 3 -23 0 97.5747 3.75630 1 -3 23 0 97.1383 2.52627 5 -3 -23 0 94.6573 3.46832 7 -3 23 0 96.9723 3.40927 7 -3 23 0 91.7830 4.30498 11 3 23 0 97.7997 3.50687 7 3 -23 0 87.0179 8.82087 12 4 -23 0 29.9263 1.88686 1 4 -23 0 33.8435 6.88092 12 -4 23 0 25.9290 1.62843 7 4 23 0 26.8113 0.92406 5 -4 23 0 29.0300 3.05383 11 -4 -23 0 26.6486 2.63911 7 4 23 0 29.1734 1.97625 7 -4 -23 0 28.4550 1.87821 1 -4 23 0 28.1333 1.02883 5 5 -23 0 4.91100 0.97747 1 -5 -23 0 6.23175 1.00754 1 5 23 0 4.58050 0.79474 4 5 -23 0 10.6859 5.60622 12 -5 23 0 4.46439 0.90323 7 5 23 0 5.11091 1.02260 7 -5 -23 0 4.93482 1.03793 7 -5 23 0 4.00724 1.76314 11 5 23 0 5.36314 0.44270 5 -5 23 0 5.10790 0.74789 5 6 23 0 45.5404 1.40443 5 6 -23 0 47.9266 2.53139 1 -6 -23 0 48.4025 2.57921 1 -6 23 0 46.3737 1.51991 5 6 23 0 46.6546 2.44925 7 -6 23 0 53.5934 3.79253 11 -6 -23 0 44.2323 2.37071 7 -6 23 0 44.7023 2.28633 7 6 23 0 43.0864 1.92988 4 7 23 0 0.97950 0.38516 5 7 23 0 1.35756 0.70887 4 7 -23 0 0.73819 0.76565 1 -7 -23 0 0.18309 0.72227 7 -7 23 0 1.40481 0.70728 7 -7 23 0 1.67825 2.02354 11 -7 -23 0 0.69856 0.66814 1 7 -23 0 4.52493 7.11177 12 -7 23 0 0.78414 0.37862 5 8 23 0 27.7392 1.21893 5 -8 -23 0 27.5373 2.08223 1 8 -23 0 29.4690 2.08822 1 8 -23 0 29.5833 8.76257 12 -8 -23 0 29.6029 2.05756 7 8 23 0 29.6469 2.25625 4 -8 23 0 28.3938 1.19356 5 -8 23 0 30.1518 3.46728 11 -8 23 0 28.9895 1.91189 7 9 23 0 6.78620 0.61204 5 9 23 0 3.64746 1.02459 4 -9 -23 0 4.75061 1.26996 7 -9 23 0 5.78316 1.12608 7 -9 -23 0 3.37288 0.94796 1 9 -23 0 7.46519 9.67327 12 -9 23 0 5.89245 0.61400 5 -9 23 0 7.80612 2.57990 11 9 -23 0 3.97640 1.03252 1 10 -23 0 133.768 5.02066 1 -10 23 0 130.354 4.75202 7 -10 23 0 126.784 3.57007 5 -10 -23 0 122.136 4.82796 7 10 23 0 130.235 3.53910 5 -10 -23 0 136.984 5.14274 1 -10 23 0 127.351 6.71840 11 10 -23 0 119.484 16.2949 12 11 23 0 49.9575 1.81255 5 11 -23 0 47.8813 2.88779 8 11 -23 0 47.1800 14.2634 12 11 -23 0 49.4335 2.28671 9 -11 -23 0 51.3965 2.15310 8 -11 -23 0 48.8649 1.80683 2 11 -23 0 51.4850 2.95484 1 -11 23 0 47.0172 5.75737 11 11 -23 0 47.8911 2.45501 10 -11 -23 0 52.4780 3.04540 1 -11 -23 0 51.6965 2.49262 10 -12 -23 0 434.071 10.1858 2 12 -23 0 441.778 12.0358 1 12 -23 0 421.379 11.9661 8 -12 23 0 444.169 14.6267 11 12 23 0 428.515 10.1682 5 12 -23 0 427.793 10.8863 9 -12 -23 0 420.939 10.5788 8 -12 -23 0 444.774 12.2217 1 12 -23 0 420.400 10.9963 10 -12 -23 0 424.514 11.0903 10 -13 -23 0 38.3096 1.80546 8 -13 23 0 37.6022 1.71792 6 -13 -23 0 30.8293 2.44945 1 -13 -23 0 39.3762 2.14933 10 -13 -23 0 35.4294 1.54641 2 13 -23 0 16.0727 19.3080 12 13 -23 0 37.8722 1.91250 8 13 -23 0 39.8323 2.10282 10 13 -23 0 40.8931 2.08833 9 -13 23 0 41.7360 5.28036 11 -13 23 0 38.9880 1.90641 9 13 -23 0 31.5058 2.46820 1 13 23 0 37.2200 1.58180 5 -14 23 0 36.2637 2.28316 9 -14 -23 0 32.8862 1.63321 8 -14 -23 0 37.0129 2.06835 10 -14 -23 0 33.5384 1.45438 2 14 -23 0 33.4365 1.90231 8 14 -23 0 22.7956 25.9334 12 14 -23 0 37.6259 2.07715 10 -14 23 0 20.1026 4.72482 11 14 -23 0 33.2391 1.85628 9 14 23 0 33.3014 1.49696 5 -14 23 0 33.2072 1.58949 6 -14 -23 0 34.1150 2.51396 1 14 -23 0 30.6890 2.29301 1 -15 23 0 7.34623 1.10580 9 -15 23 0 15.2403 5.12411 11 15 23 0 7.26473 0.81911 5 15 -23 0 8.48087 1.17982 10 15 -23 0 5.09046 1.10853 1 15 -23 0 9.68952 1.14882 9 -15 -23 0 9.81016 0.92729 8 -15 -23 0 9.42811 1.19435 10 15 -23 0 8.38106 1.11425 8 -15 -23 0 6.19423 0.72599 2 -15 -23 0 6.51385 1.34021 1 -15 23 0 8.16870 0.91733 6 -16 -23 0 3.00798 1.11847 1 -16 -23 0 4.32965 0.89082 10 -16 23 0 9.13808 5.59935 11 16 -23 0 4.71818 0.86877 10 -16 23 0 4.81781 1.29378 9 -16 23 0 3.87648 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9.38060 12 -5 26 0 52.4276 4.38888 11 5 26 0 47.6336 1.54579 5 5 26 0 44.4703 2.51028 7 -5 -26 0 48.8501 2.57177 7 5 -26 0 48.8630 2.73405 1 -5 26 0 49.2756 1.65616 5 6 -26 0 0.10314 6.77221 12 -6 26 0 7.34922 2.48329 11 6 26 0 5.25044 0.52403 5 -6 26 0 4.30892 1.01322 7 6 26 0 4.49012 1.00789 7 -6 -26 0 4.30831 1.12234 7 -6 26 0 5.84275 0.57275 5 -7 26 0 191.516 4.95493 5 7 26 0 194.513 4.85254 5 7 -26 0 199.670 16.5411 12 7 -26 0 204.940 6.63714 1 7 26 0 195.478 6.37253 7 -7 -26 0 201.811 6.67057 1 -7 26 0 204.302 8.08531 11 -7 26 0 183.973 6.01422 7 -7 -26 0 185.114 6.24904 7 -8 -26 0 2.19657 1.12425 7 8 -26 0 -7.0147 9.40516 12 8 26 0 0.84688 0.40619 5 8 26 0 1.68502 1.06809 7 -8 26 0 1.75101 1.04738 7 -8 26 0 2.88614 2.81531 11 8 -26 0 1.27847 0.85450 1 -8 26 0 0.79196 0.39447 5 -8 -26 0 0.74502 0.69592 1 9 -26 0 -1.5599 10.7820 12 -9 26 0 13.5120 3.27567 11 -9 -26 0 13.9364 1.65555 1 9 -26 0 10.9328 1.59087 1 -9 -26 0 13.4280 0.88970 2 -10 -26 0 7.42200 0.96892 8 10 26 0 8.11298 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3.02678 7 1 27 0 65.8868 2.96972 7 -1 27 0 69.9839 4.90331 11 -2 -27 0 272.228 8.02857 1 2 -27 0 264.036 7.96495 1 2 27 0 255.341 7.49252 7 2 27 0 260.384 6.15911 5 -2 27 0 256.188 7.43615 7 -2 27 0 260.589 8.75035 11 -2 -27 0 246.368 7.38324 7 -2 27 0 263.558 6.23287 5 2 -27 0 271.247 14.8482 12 3 -27 0 279.059 8.28752 1 -3 27 0 276.696 9.19175 11 3 27 0 275.219 6.43611 5 -3 27 0 281.463 6.55208 5 3 -27 0 253.517 15.5011 12 3 27 0 268.744 7.83425 7 -3 -27 0 280.586 8.30540 1 -3 -27 0 268.514 7.79321 7 -3 27 0 260.912 7.67359 7 4 -27 0 39.6499 8.51276 12 4 27 0 43.5332 1.43553 5 -4 27 0 47.1080 4.41743 11 4 -27 0 42.1149 2.55478 1 -4 -27 0 40.5612 2.53199 1 -4 -27 0 39.1678 2.33885 7 4 27 0 41.7774 2.41198 7 -4 27 0 43.1665 2.32678 7 -4 27 0 43.9891 1.52594 5 -5 -27 0 170.596 5.88398 1 5 -27 0 154.626 14.0998 12 -5 27 0 164.183 7.14734 11 5 27 0 163.016 4.12996 5 5 -27 0 166.407 5.82348 1 -5 27 0 160.831 5.59913 7 -6 27 0 17.3330 1.72383 7 -6 27 0 19.3131 0.97149 5 -6 -27 0 14.6566 1.70082 1 -6 -27 0 19.3449 1.86232 7 6 -27 0 10.6991 8.36646 12 6 27 0 18.3080 1.74750 7 6 -27 0 13.4124 1.64771 1 -6 27 0 23.6450 3.48694 11 6 27 0 17.8016 0.87958 5 7 -27 0 9.28973 1.46155 1 -7 27 0 9.74744 0.76671 5 7 27 0 9.18126 0.69522 5 -7 27 0 12.1345 3.20874 11 -7 27 0 11.8841 1.57309 7 7 -27 0 13.2223 9.56037 12 -7 -27 0 11.3626 1.81304 7 -7 -27 0 9.72443 1.48438 1 7 27 0 11.2950 1.76656 7 8 -27 0 112.140 3.75899 9 -8 -27 0 115.740 4.75561 1 8 -27 0 111.411 4.01263 10 8 -27 0 114.975 4.68545 1 -8 -27 0 108.995 3.39468 3 8 -27 0 101.161 14.3960 12 8 27 0 115.586 3.16400 5 -8 -27 0 117.386 4.05999 10 -8 27 0 113.907 3.25993 5 -8 27 0 113.263 6.76955 11 -8 -27 0 117.046 3.73962 8 8 -27 0 108.433 3.74515 8 -9 -27 0 164.864 4.54943 3 -9 27 0 178.389 8.41784 11 -9 -27 0 178.136 5.26765 8 -9 -27 0 175.256 4.75953 2 9 -27 0 168.300 6.28533 1 9 -27 0 176.121 5.61178 9 -9 27 0 171.640 4.60634 5 9 -27 0 175.100 6.12196 8 9 27 0 170.781 4.52860 5 9 -27 0 135.249 27.6032 12 -9 -27 0 178.190 6.28434 1 -9 -27 0 177.021 5.58274 10 10 -27 0 59.2701 3.27587 1 -10 -27 0 61.6678 2.42465 8 10 27 0 60.2828 2.03409 5 -10 -27 0 56.6012 1.99224 2 -10 27 0 56.9302 2.08852 5 -10 -27 0 59.4361 3.33450 1 -10 27 0 61.8375 6.29609 11 10 -27 0 54.7680 2.63919 10 10 -27 0 59.7206 2.55218 8 10 -27 0 44.5027 14.5086 12 -10 -27 0 59.8320 2.71687 10 10 -27 0 59.8853 2.55512 9 11 -27 0 111.706 3.98702 10 -11 -27 0 114.672 3.68921 8 11 -27 0 118.176 3.80009 8 11 -27 0 114.701 4.73253 1 -11 -27 0 114.920 3.30491 2 11 -27 0 116.216 3.92000 9 -11 27 0 124.905 8.06637 11 -11 -27 0 119.167 4.92746 1 11 -27 0 94.9326 18.9084 12 11 27 0 110.875 3.30093 5 -11 -27 0 115.572 4.08331 10 12 -27 0 9.81381 1.52244 1 -12 27 0 16.3428 4.50265 11 -12 -27 0 9.63853 1.62088 1 -12 -27 0 11.1241 1.31632 10 12 -27 0 22.6723 18.5968 12 12 27 0 11.0326 0.90305 5 12 -27 0 9.20100 1.35247 9 -12 27 0 10.4817 1.53593 9 -12 -27 0 10.1835 1.46697 8 13 27 0 513.579 11.9107 5 13 -27 0 498.165 12.6047 10 13 -27 0 512.681 12.5871 9 -13 -27 0 516.118 12.2194 8 -13 27 0 488.680 11.9615 6 13 -27 0 530.116 44.1810 12 13 -27 0 498.079 13.6430 1 -13 27 0 526.127 16.8657 11 -13 -27 0 509.337 12.7073 10 -13 -27 0 515.618 13.8845 1 -13 27 0 505.376 12.4131 9 13 -27 0 505.952 12.2507 8 -13 -27 0 512.590 11.8851 2 14 27 0 3.30196 0.63023 5 -14 27 0 3.08039 0.66127 6 14 -27 0 2.85574 0.73611 8 -14 -27 0 3.03585 0.54347 2 -14 27 0 3.89829 0.77600 9 -14 -27 0 2.90440 0.59881 8 -14 -27 0 3.70565 0.83333 10 -14 27 0 8.60106 5.11691 11 -14 -27 0 3.23937 1.12166 1 14 -27 0 3.85523 0.81922 10 14 -27 0 2.44806 0.99404 1 14 -27 0 3.20607 0.73566 9 -15 -27 0 127.156 4.15746 2 15 -27 0 112.647 4.56468 1 15 -27 0 120.030 3.55751 8 15 -27 0 117.530 3.80967 9 15 -27 0 120.272 3.88582 10 -15 27 0 121.310 3.75060 9 -15 27 0 117.732 3.49287 6 15 27 0 120.900 3.42029 5 -15 -27 0 117.393 3.76848 8 -15 -27 0 121.885 3.96306 10 -16 -27 0 12.6571 1.14859 10 -16 27 0 11.5875 0.99789 6 -16 27 0 10.9574 1.07618 9 -16 -27 0 12.2629 0.88506 8 16 -27 0 11.4035 1.16771 10 -16 -27 0 13.4173 0.86505 2 16 27 0 12.4642 0.89753 5 16 -27 0 15.4777 1.21925 9 -17 -27 0 9.05610 0.96405 10 17 27 0 9.25402 0.80150 5 -17 -27 0 8.79496 0.71185 2 17 -27 0 10.0858 1.05878 10 -17 27 0 7.33523 0.92000 9 -17 27 0 6.98351 0.83654 6 -18 27 0 2.48981 0.56688 6 -18 -27 0 2.07078 0.37326 2 18 -27 0 2.12419 0.54808 10 -18 -27 0 2.61295 0.57734 10 -19 -27 0 0.63999 0.40513 10 -19 -27 0 0.91889 0.49598 8 19 27 0 0.06636 0.39443 8 19 -27 0 0.18332 0.67086 10 -19 27 0 0.12818 0.64805 6 -19 -27 0 1.07784 0.31033 2 -20 -27 0 24.3266 0.88863 2 -20 -27 0 27.4718 1.07358 10 0 28 0 83.9188 5.92712 11 0 28 0 86.6679 2.44856 5 0 28 0 83.7054 3.49475 7 0 -28 0 95.2049 9.38417 12 0 -28 0 87.6671 3.82523 1 1 -28 0 213.233 13.3132 12 1 28 0 224.570 5.42353 5 1 28 0 220.271 6.70239 7 -1 28 0 229.917 5.47472 5 -1 28 0 222.965 6.72935 7 1 -28 0 225.622 7.18543 1 -1 -28 0 222.365 7.16768 1 2 -28 0 4.88507 6.07266 12 2 28 0 3.05590 0.90060 7 2 28 0 1.95097 0.36976 5 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65.3097 2.03356 5 2 -29 0 63.0071 3.27339 1 -2 -29 0 61.6404 3.19621 1 2 29 0 64.3298 1.97350 5 -3 29 0 76.6217 2.27382 5 -3 -29 0 69.7930 3.49298 1 3 -29 0 64.1190 9.63468 12 -3 29 0 69.3761 5.62043 11 -3 -29 0 68.0469 3.28320 7 3 29 0 70.3689 3.28240 7 3 29 0 73.9288 2.17404 5 3 -29 0 71.5660 3.57159 1 -3 29 0 69.8566 3.15987 7 -4 -29 0 736.786 18.1919 1 4 29 0 676.422 17.6192 7 -4 29 0 691.656 17.5431 7 -4 -29 0 670.503 17.5801 7 4 -29 0 748.796 18.2843 1 4 29 0 724.604 16.0446 5 4 -29 0 703.441 27.7092 12 -4 29 0 724.983 16.1587 5 -4 29 0 728.512 19.2824 11 -5 29 0 75.6410 5.86368 11 -5 -29 0 70.9407 2.79465 8 5 -29 0 81.7034 3.78948 1 5 -29 0 72.0712 2.79468 9 5 -29 0 56.3540 10.4723 12 5 29 0 77.5661 2.29735 5 -5 29 0 75.1382 2.36005 5 -5 -29 0 73.6218 2.52513 3 -5 -29 0 83.2601 3.80085 1 -5 -29 0 71.1573 3.05158 10 6 -29 0 105.083 3.54802 8 -6 29 0 109.585 6.63211 11 -6 -29 0 99.3186 3.71482 10 -6 -29 0 101.869 2.98173 3 6 -29 0 104.521 4.47495 1 -6 -29 0 102.126 4.45707 1 6 29 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0.83217 10 -17 -29 0 24.3118 1.29314 10 17 -29 0 22.6807 1.18416 10 -17 29 0 20.4567 1.30335 9 -17 29 0 20.9306 1.10885 6 -17 -29 0 21.6028 0.99947 2 -17 -29 0 22.5653 0.97628 8 18 -29 0 0.44443 0.45750 10 -18 -29 0 1.37675 0.45210 10 -18 -29 0 1.53292 0.32197 8 -18 -29 0 1.18603 0.34787 2 -19 -29 0 48.3217 1.39915 2 -19 -29 0 48.2976 1.60935 10 0 -30 0 2.12448 0.80769 1 0 30 0 2.83052 1.09243 7 0 -30 0 0.64302 5.55052 12 -1 30 0 97.2273 4.38897 7 1 -30 0 91.1749 10.6111 12 -1 30 0 112.417 7.08350 11 -1 -30 0 106.699 4.44662 1 1 30 0 103.095 2.89688 5 -1 30 0 104.388 2.91976 5 1 30 0 96.7665 4.49104 7 1 -30 0 99.9167 4.33434 1 -2 -30 0 174.727 6.19832 1 -2 30 0 173.885 4.50726 5 -2 30 0 167.065 8.13399 11 2 -30 0 175.703 6.20649 1 2 -30 0 168.069 13.5463 12 2 30 0 176.813 4.46875 5 3 30 0 373.463 8.80899 5 3 -30 0 382.268 9.86788 9 -3 -30 0 367.831 9.92617 10 -3 30 0 382.670 8.91441 5 -3 -30 0 365.337 9.54051 8 -3 30 0 371.573 12.2284 11 3 -30 0 382.946 19.4934 12 3 -30 0 368.430 9.94741 8 -3 -30 0 386.697 10.8522 1 3 -30 0 370.465 8.92846 3 -3 -30 0 370.198 8.89612 3 3 -30 0 364.809 10.0363 10 3 -30 0 396.163 10.9511 1 -4 30 0 528.136 15.4457 11 4 -30 0 515.103 23.6681 12 -4 -30 0 511.962 12.6897 8 -4 -30 0 521.226 13.0558 10 4 -30 0 538.499 14.1356 1 4 -30 0 520.964 13.0673 10 4 -30 0 505.373 12.5866 9 4 -30 0 504.150 11.9294 3 4 -30 0 503.434 12.6874 8 4 30 0 530.288 11.9655 5 -4 -30 0 513.913 12.0044 3 -4 -30 0 536.169 14.0643 1 -5 -30 0 88.7675 2.73501 3 5 -30 0 98.8792 5.19404 1 -5 -30 0 87.7221 3.21454 8 5 -30 0 87.0399 2.63704 3 5 -30 0 89.2442 3.46512 10 -5 30 0 95.0884 6.51149 11 5 -30 0 93.7198 3.31196 9 5 -30 0 69.7684 11.6565 12 5 30 0 92.1861 2.81421 5 5 -30 0 89.9376 3.28047 8 -5 30 0 91.1897 2.76240 5 -5 -30 0 91.4174 3.50212 10 -6 30 0 227.928 5.72932 5 6 -30 0 224.419 6.61978 10 -6 -30 0 223.852 7.45320 1 -6 -30 0 217.986 6.52565 10 -6 30 0 231.548 9.42611 11 6 -30 0 223.805 6.54599 8 -6 -30 0 222.833 5.67191 3 6 30 0 219.714 5.58723 5 6 -30 0 225.080 6.29429 9 -6 -30 0 219.907 6.24260 8 6 -30 0 227.715 7.47898 1 7 -30 0 16.7505 1.34541 8 7 -30 0 14.3117 1.82257 1 -7 -30 0 14.7417 1.26063 8 7 -30 0 17.4752 1.35477 9 -7 -30 0 15.4739 1.80807 1 7 30 0 14.5667 0.92554 5 -7 -30 0 14.4387 1.37209 10 7 -30 0 15.5192 0.89469 3 -7 30 0 18.6208 3.90607 11 -7 30 0 14.9197 0.97690 5 7 -30 0 17.3442 1.53724 10 -7 -30 0 16.7538 0.99034 3 7 -30 0 23.9817 11.3161 12 8 -30 0 1.66373 0.94520 1 -8 -30 0 1.54319 0.68782 10 8 -30 0 2.33066 0.67934 8 8 -30 0 2.44313 0.68385 9 8 -30 0 2.42306 0.47816 3 -8 -30 0 2.35828 0.50652 3 8 30 0 1.95299 0.50777 5 -8 30 0 2.72264 3.75544 11 -8 -30 0 1.77800 0.90975 1 8 -30 0 -9.8251 11.3667 12 8 -30 0 2.56139 0.81774 10 -8 -30 0 1.89284 0.60914 8 -8 30 0 2.05409 0.52527 5 9 -30 0 23.7981 2.09673 1 -9 -30 0 22.8796 2.12472 1 9 -30 0 23.8953 1.69558 9 -9 -30 0 25.5975 1.86365 10 -9 -30 0 26.3573 1.57998 8 9 -30 0 24.8418 1.74258 8 9 30 0 23.2167 1.18671 5 -9 30 0 24.6496 1.28822 5 -9 30 0 24.6536 4.55499 11 9 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22.8992 1.43700 9 13 30 0 22.1135 1.19560 5 -13 -30 0 23.2943 1.27358 8 -13 -30 0 23.3657 2.14079 1 -13 -30 0 24.8757 1.21037 2 13 -30 0 23.9535 1.52344 9 -13 30 0 24.4364 5.62692 11 14 30 0 57.0882 1.94935 5 14 -30 0 53.9202 2.29763 10 -14 -30 0 57.0849 1.90841 2 14 -30 0 55.2700 2.06780 8 -14 -30 0 57.1144 2.37201 10 -14 -30 0 56.6596 2.06388 8 -14 30 0 49.4600 6.66899 11 14 -30 0 54.2299 2.28044 9 -14 -30 0 55.2828 3.21324 1 -14 30 0 54.5218 2.22569 9 15 -30 0 16.4829 1.00236 8 -15 -30 0 13.1853 1.15752 10 -15 -30 0 13.3672 0.90740 8 -15 30 0 14.1860 1.06504 9 15 30 0 13.1757 0.92736 5 15 -30 0 12.1611 1.12369 10 -15 -30 0 12.9184 0.81325 2 15 -30 0 13.9141 1.11640 9 -16 -30 0 6.73934 0.62633 2 -16 30 0 5.66022 0.77733 9 16 30 0 6.60209 0.70340 5 16 -30 0 6.17749 0.80056 10 -16 -30 0 6.60843 0.67168 8 -16 -30 0 6.69922 0.84085 10 -17 -30 0 16.4888 0.78927 8 -17 -30 0 17.0015 1.08402 10 17 -30 0 15.5406 1.00594 10 -17 -30 0 17.2119 0.81597 2 -17 30 0 14.9950 0.95428 9 -18 -30 0 9.23015 1.02248 10 -18 -30 0 10.0117 0.79407 8 -18 -30 0 10.0187 0.56315 2 -19 -30 0 11.5343 0.80179 10 0 -31 0 -0.0175 0.32390 3 0 -31 0 0.04455 0.61350 10 0 -31 0 -0.3253 0.52436 8 0 -31 0 0.19223 0.69516 1 1 -31 0 30.2653 2.35065 1 1 -31 0 30.8624 1.32856 3 1 -31 0 33.4064 1.73421 9 1 -31 0 31.5679 2.01025 10 1 -31 0 30.4456 1.80216 8 -1 -31 0 29.4046 1.92355 10 -1 -31 0 31.0462 2.56835 9 -1 -31 0 30.9032 1.33792 3 -1 -31 0 30.1980 1.72146 8 -1 31 0 47.6161 5.57755 11 1 -31 0 34.4693 7.49916 12 -1 -31 0 31.1414 2.33582 1 2 -31 0 297.001 8.30879 10 -2 31 0 291.490 11.1231 11 -2 31 0 303.271 7.35935 5 2 -31 0 301.108 8.01926 8 -2 -31 0 301.117 7.32450 3 2 -31 0 299.022 7.28930 3 -2 -31 0 301.415 8.31468 10 -2 -31 0 315.073 9.35791 1 2 -31 0 291.112 7.82230 9 -2 -31 0 289.057 7.93652 8 2 -31 0 321.401 9.38988 1 2 -31 0 311.215 16.7637 12 3 31 0 95.5825 2.82200 5 -3 31 0 106.794 7.20107 11 -3 -31 0 98.3665 3.85160 10 -3 -31 0 98.1451 3.25009 3 -3 31 0 97.0663 2.89240 5 3 -31 0 94.9340 2.86635 3 3 -31 0 98.0851 3.47975 8 3 -31 0 100.865 3.48406 9 -3 -31 0 92.3348 3.60248 8 3 -31 0 101.097 13.3079 12 3 -31 0 97.3052 3.73259 10 -4 31 0 141.681 3.85930 5 -4 -31 0 133.941 5.34916 1 -4 -31 0 131.874 3.79186 3 4 -31 0 134.458 5.07904 10 4 -31 0 138.510 4.62711 9 4 31 0 140.863 3.77131 5 4 -31 0 135.216 4.58746 3 -4 -31 0 138.609 4.77979 10 4 -31 0 142.839 5.51534 1 4 -31 0 148.315 5.67119 8 -4 -31 0 141.756 4.54927 8 5 -31 0 107.294 3.58605 8 5 31 0 105.485 2.97736 5 -5 -31 0 104.547 3.79907 10 -5 -31 0 102.069 4.48161 1 -5 31 0 104.825 3.07424 5 5 -31 0 97.7250 2.91104 3 5 -31 0 106.647 4.57700 1 -5 31 0 96.4561 6.90917 11 5 -31 0 104.142 3.54175 9 -5 -31 0 100.430 2.99581 3 -5 -31 0 98.8557 3.46329 8 5 -31 0 87.7318 12.3731 12 5 -31 0 100.815 3.78950 10 6 31 0 294.912 7.19965 5 6 -31 0 294.990 7.13508 3 6 -31 0 289.486 8.12225 10 -6 -31 0 299.341 7.87574 8 -6 -31 0 309.952 9.23642 1 6 -31 0 299.720 7.88337 8 6 -31 0 257.696 20.1682 12 -6 31 0 301.186 11.1773 11 6 -31 0 298.546 7.89743 9 -6 -31 0 291.900 7.22172 3 6 -31 0 298.551 9.11001 1 -6 31 0 300.890 7.32850 5 -6 -31 0 289.102 8.15039 10 -7 -31 0 7.75150 1.41603 1 -7 -31 0 8.19317 0.74982 3 7 -31 0 8.84980 1.08409 9 7 -31 0 10.4328 1.36858 10 -7 -31 0 7.31699 1.13503 10 -7 -31 0 7.81326 1.00288 8 7 -31 0 9.37763 1.12786 8 7 -31 0 9.69654 1.67918 1 -7 31 0 9.53332 0.81723 5 7 -31 0 8.13244 0.70428 3 7 31 0 8.09116 0.73587 5 7 -31 0 9.13350 10.9900 12 -7 31 0 12.7311 4.22308 11 8 -31 0 31.1479 1.76982 3 -8 31 0 21.9976 4.60632 11 8 -31 0 29.5762 1.83504 8 8 -31 0 29.2661 2.32209 1 -8 -31 0 31.2098 2.37571 1 -8 -31 0 26.9082 1.76958 8 8 -31 0 29.8694 1.83563 9 -8 -31 0 29.1996 2.15437 10 8 -31 0 28.5218 2.74923 10 -8 31 0 26.6996 1.36811 5 8 31 0 28.5895 1.31229 5 8 -31 0 55.0093 14.4712 12 9 -31 0 12.6767 0.79643 3 9 -31 0 22.1194 14.6076 12 -9 -31 0 11.1480 1.57068 1 -9 -31 0 13.1010 0.87711 3 9 -31 0 14.2515 1.76386 1 -9 31 0 13.7977 4.42622 11 9 -31 0 11.1054 1.60129 9 -9 -31 0 10.8899 0.98910 2 9 31 0 13.0237 0.91491 5 9 -31 0 13.9311 2.02379 10 -10 -31 0 7.76577 0.88984 8 -10 -31 0 6.64247 0.75180 2 -10 -31 0 6.56968 0.67953 3 10 -31 0 8.84231 1.08882 9 10 -31 0 6.68765 1.04095 10 10 -31 0 6.69074 16.8782 12 -10 31 0 7.28644 4.38829 11 10 -31 0 7.29522 1.02659 8 -10 -31 0 4.94073 1.26345 1 10 -31 0 5.74684 1.35273 1 10 31 0 6.53110 0.75707 5 -10 -31 0 7.95986 1.13663 10 -11 31 0 14.8652 1.19211 9 -11 -31 0 16.2266 0.96221 2 11 -31 0 16.1563 1.29822 9 -11 31 0 16.5533 4.83879 11 -11 -31 0 15.2857 1.37518 10 11 -31 0 13.2826 1.23016 8 11 31 0 13.8711 0.97361 5 11 -31 0 15.7832 1.38748 10 -11 -31 0 15.5098 1.13337 8 11 -31 0 14.8447 1.84540 1 -11 -31 0 14.3855 1.75187 1 -12 -31 0 31.5419 1.79689 10 12 -31 0 29.7466 1.75061 10 -12 -31 0 30.1881 1.67198 2 -12 31 0 36.2020 5.52600 11 12 31 0 31.1505 1.39646 5 12 -31 0 30.7021 1.75116 9 -12 31 0 30.8404 1.64583 9 12 -31 0 30.4390 2.06892 8 -12 -31 0 28.3764 2.31222 1 -12 -31 0 31.3090 1.51211 8 12 -31 0 30.1952 3.27454 1 -13 31 0 7.82949 0.88662 9 13 -31 0 7.96305 0.93299 8 -13 -31 0 5.19306 1.28946 1 -13 -31 0 8.53369 1.20108 10 13 -31 0 7.33936 1.05587 10 13 31 0 5.25023 0.97778 5 -13 -31 0 8.44672 0.70879 2 -13 31 0 6.66901 5.53308 11 13 -31 0 9.26696 1.01334 9 -14 31 0 50.8234 2.07316 9 -14 -31 0 50.6510 2.18027 10 -14 -31 0 53.6604 1.76599 2 14 -31 0 51.0166 1.97235 8 14 31 0 50.9750 1.80812 5 14 -31 0 50.8300 2.14330 9 14 -31 0 49.7614 2.11664 10 -14 -31 0 51.0843 1.88687 8 -15 -31 0 10.4973 0.78316 2 15 -31 0 14.7348 1.47471 9 -15 -31 0 14.9604 0.89577 8 15 -31 0 11.4210 0.96802 8 15 -31 0 13.4457 1.05012 10 -15 -31 0 14.6711 1.10908 10 15 31 0 10.6246 0.85283 5 -16 -31 0 3.48520 0.66377 10 -16 31 0 2.34868 0.50683 9 -16 -31 0 2.29710 0.41377 2 16 -31 0 3.59041 0.61668 10 17 -31 0 0.02457 0.42972 10 -17 31 0 0.41979 0.60740 9 -17 -31 0 0.50053 0.29428 8 -17 -31 0 1.13681 0.37414 10 -17 -31 0 0.67247 0.28554 2 -18 -31 0 5.44585 0.60514 10 -18 -31 0 6.01070 0.49386 2 0 -32 0 60.4351 2.04522 3 0 -32 0 59.6913 2.83978 10 0 -32 0 60.2128 2.54756 8 0 32 0 62.7236 2.06982 5 0 -32 0 59.0415 3.28176 1 1 -32 0 78.1128 3.50677 9 1 -32 0 79.4685 3.01154 8 -1 -32 0 78.6541 3.83430 1 -1 -32 0 81.7026 3.25416 10 1 -32 0 78.3644 3.87863 1 -1 -32 0 79.4867 3.02049 8 1 32 0 81.4953 2.48428 5 -1 32 0 81.0757 2.51427 5 -1 -32 0 78.9175 2.48542 3 1 -32 0 81.9260 2.50586 3 1 -32 0 82.2437 3.27958 10 -2 -32 0 60.6353 2.06948 3 2 32 0 62.2967 2.06857 5 2 -32 0 63.3278 2.50871 9 2 -32 0 60.2369 2.53796 8 -2 -32 0 59.8863 3.28294 1 2 -32 0 60.9100 2.05529 3 -2 -32 0 58.8356 2.52165 8 2 -32 0 62.5163 2.75960 10 -2 32 0 61.5558 2.08636 5 2 -32 0 64.2535 10.0339 12 2 -32 0 62.9352 3.40874 1 -2 -32 0 60.1486 2.73319 10 3 -32 0 60.9490 10.4072 12 -3 -32 0 70.4035 2.32018 3 -3 -32 0 72.4239 3.65456 1 3 -32 0 71.0937 2.83042 8 3 32 0 75.6287 2.34293 5 3 -32 0 72.7589 2.31403 3 3 -32 0 72.3417 3.11985 10 -3 32 0 84.3073 7.21081 11 -3 -32 0 71.3323 3.01435 10 3 -32 0 71.0351 3.72325 1 -3 -32 0 70.2432 2.78298 8 -3 32 0 74.0434 2.38300 5 3 -32 0 74.8246 2.82948 9 4 -32 0 904.568 33.0127 12 -4 32 0 904.232 24.4239 11 4 -32 0 910.716 21.4697 9 -4 -32 0 921.407 20.8002 3 -4 -32 0 954.064 23.1083 1 -4 -32 0 932.834 21.9072 10 4 -32 0 939.556 20.7662 3 4 -32 0 907.151 21.8770 10 -4 -32 0 922.794 21.5087 8 4 -32 0 913.200 21.5115 8 4 -32 0 952.699 23.1037 1 -4 32 0 934.256 20.8965 5 4 32 0 929.386 20.7858 5 5 -32 0 49.6830 1.80216 3 -5 -32 0 55.4891 2.35461 8 5 -32 0 45.5261 3.02318 1 -5 32 0 53.8426 5.66467 11 -5 -32 0 53.8398 2.57008 10 5 -32 0 55.3707 2.38266 8 5 -32 0 50.5546 11.7676 12 -5 -32 0 51.1262 1.87288 3 5 32 0 52.5826 1.86912 5 5 -32 0 53.9299 2.36148 9 -5 32 0 54.0991 1.94643 5 -5 -32 0 46.2212 2.95379 1 5 -32 0 57.2461 2.65544 10 -6 -32 0 17.1093 1.30090 8 6 -32 0 17.5611 1.88165 1 6 -32 0 17.2642 0.97437 3 -6 -32 0 16.5014 1.83934 1 6 -32 0 18.8662 1.58652 10 -6 32 0 20.0730 1.15709 5 6 -32 0 17.6555 1.41126 8 -6 -32 0 19.2687 1.06316 3 -6 32 0 21.0617 4.60297 11 6 -32 0 17.5408 1.32608 9 -6 -32 0 17.6590 1.49516 10 6 -32 0 18.3084 11.1399 12 6 32 0 19.5367 1.05172 5 7 -32 0 3.93494 11.9436 12 -7 32 0 3.97472 0.64728 5 -7 32 0 5.84488 4.11749 11 7 -32 0 3.98096 1.14567 1 7 32 0 4.57193 0.65991 5 -7 -32 0 4.21301 1.11696 1 -8 32 0 7.61504 1.34218 5 8 -32 0 9.59549 1.44329 10 8 -32 0 7.38174 1.38172 1 8 -32 0 27.7254 13.6991 12 8 32 0 6.54344 0.73548 5 -8 32 0 14.6607 4.72604 11 -8 -32 0 6.79318 1.37053 1 -8 -32 0 7.23408 0.69012 3 8 -32 0 7.50714 0.69582 3 9 -32 0 1.80834 0.56885 8 -9 32 0 -6.2569 4.38212 11 -9 -32 0 1.47480 0.43042 3 9 32 0 1.05728 0.47896 5 -9 -32 0 1.56220 0.60942 10 9 -32 0 0.39338 0.86904 1 9 -32 0 1.58367 0.59313 9 -9 -32 0 1.10236 0.50412 8 9 -32 0 1.51498 0.70422 10 9 -32 0 5.14433 20.5845 12 -9 -32 0 1.53955 0.94999 1 9 -32 0 1.64633 0.41125 3 -9 32 0 1.34405 0.60609 5 -10 -32 0 3.94502 0.60359 2 10 -32 0 2.13010 0.68919 10 10 32 0 2.42763 0.57923 5 -10 -32 0 2.52401 0.76087 10 10 -32 0 1.68671 1.04105 1 -10 -32 0 2.33072 0.60056 8 10 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0 89.2798 2.96982 10 -10 -37 0 88.5166 2.38163 3 10 37 0 90.7710 2.67025 5 11 -37 0 4.32255 0.69758 9 11 -37 0 4.32586 0.56450 8 -11 37 0 4.36276 0.70877 9 11 37 0 4.68680 0.65674 5 -11 -37 0 4.16834 0.70537 10 -11 -37 0 4.16942 0.57089 8 11 -37 0 4.85333 0.70346 10 12 -37 0 1.01566 0.47641 9 -12 37 0 0.75939 0.42719 9 -12 -37 0 1.18240 0.45655 10 12 -37 0 1.13947 0.47981 8 12 -37 0 0.33457 0.46365 10 -12 -37 0 1.07104 0.36897 8 13 -37 0 31.4899 1.38949 9 -13 37 0 31.7202 1.34921 9 13 -37 0 31.2109 1.25439 10 -13 -37 0 33.0385 1.41071 10 -13 -37 0 31.2856 1.15370 8 -14 -37 0 0.41051 0.24491 8 -14 37 0 0.20366 0.32185 9 -14 -37 0 0.10818 0.33475 10 -15 -37 0 2.52434 0.44157 10 0 -38 0 103.234 3.40453 8 0 -38 0 106.775 3.01953 3 0 38 0 102.518 3.10908 5 0 -38 0 100.991 4.38723 9 0 -38 0 103.287 3.64644 10 0 -38 0 101.624 4.36233 1 1 -38 0 12.8300 1.64982 9 -1 -38 0 10.5663 1.69463 1 1 -38 0 13.0657 1.10657 8 -1 38 0 13.2358 0.92798 5 1 38 0 13.4639 0.92642 5 1 -38 0 13.7077 1.32273 10 -1 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6.84690 6.61779 12 8 3 -3 12.3878 0.88564 5 -8 3 3 12.5844 0.98470 4 8 -3 -3 12.7910 0.98527 5 -8 -3 3 13.5421 0.91845 4 -8 3 -3 12.6663 0.70474 5 -8 -3 3 8.81364 4.42309 12 -8 -3 3 7.85697 3.57232 11 -8 -3 3 8.48638 5.19464 12 8 3 3 16.9076 1.76934 4 9 3 -3 8.11779 0.79255 5 -9 3 3 6.45221 4.01571 11 -9 3 3 6.91526 0.89797 4 9 -3 3 0.76901 8.22208 12 9 -3 3 6.90781 1.55547 4 -9 -3 3 4.35141 3.97814 11 -9 -3 3 7.88712 5.09137 12 9 3 3 0.99416 10.4784 12 -9 -3 3 8.49586 4.23110 12 -9 -3 3 7.55466 0.73882 4 9 -3 -3 8.05493 0.89220 5 10 3 -3 23.6736 1.29153 5 10 -3 3 28.7226 9.57035 12 -10 3 3 23.8282 1.31766 4 -10 3 3 26.2522 5.43070 11 10 -3 3 22.4789 2.28219 4 -10 -3 3 28.5331 5.54695 11 -10 -3 3 26.4099 5.06627 12 10 3 3 23.4701 2.50418 4 10 3 3 19.9760 13.1984 12 10 -3 -3 24.2196 1.41029 5 -10 -3 3 22.8016 4.62103 12 11 -3 3 84.1552 3.01060 8 11 -3 3 89.2910 14.2773 12 -11 3 3 104.895 10.3133 11 11 -3 3 85.3773 2.48948 6 11 3 -3 87.5452 2.94709 5 11 -3 3 85.5674 2.55998 3 -11 3 3 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169.632 4.19892 5 8 6 3 170.597 5.79024 4 9 -6 3 32.9489 2.54713 4 -9 6 3 32.9547 5.65603 11 9 -6 3 35.4926 4.19050 11 -9 6 3 35.1285 1.57547 4 9 6 -3 34.7967 1.51116 5 9 -6 3 57.8184 9.89182 12 -9 -6 3 39.2353 5.57260 11 9 6 3 38.1028 2.69278 4 -9 6 -3 36.3900 1.23276 5 9 -6 -3 31.6216 2.02201 1 9 6 3 39.9706 14.3035 12 -9 -6 3 34.2617 1.44599 4 -9 6 -3 37.0884 3.97220 11 9 -6 -3 36.6990 1.70399 5 10 6 -3 146.550 4.10248 5 -10 6 3 145.833 5.28874 9 -10 6 3 146.487 4.52854 2 -10 6 3 147.273 9.93447 11 10 -6 3 163.849 15.0046 12 -10 -6 3 144.546 4.82182 6 10 6 3 141.358 19.9278 12 -10 6 -3 140.654 6.90424 11 10 -6 -3 148.884 4.37144 5 -10 -6 3 143.625 4.50969 2 -10 -6 3 148.083 9.49202 11 10 -6 -3 153.157 5.30046 1 -11 -6 -3 259.644 6.17956 2 -11 -6 -3 252.344 6.79252 8 11 -6 3 248.997 6.28491 3 -11 6 3 258.887 8.60095 6 -11 6 3 280.317 13.2261 11 11 -6 3 266.731 8.45897 8 11 6 -3 259.118 6.66100 5 11 -6 3 268.555 6.79276 6 11 -6 3 291.567 19.7057 12 -11 -6 3 265.927 16.3170 11 -11 -6 3 264.806 7.14809 9 11 -6 -3 268.456 20.1725 1 11 6 3 260.346 7.32979 8 11 6 3 256.529 6.56194 3 11 -6 -3 266.836 6.97790 5 -12 6 3 52.5845 2.67593 6 12 -6 3 61.3585 14.0806 12 -12 -6 -3 56.6173 2.25677 8 -12 6 3 55.1846 2.63795 9 12 6 -3 55.1289 2.11109 5 -12 6 3 58.2241 2.39619 2 12 -6 3 54.1396 1.85133 6 -12 6 3 62.6297 7.77305 11 12 -6 3 54.8031 1.77781 3 -12 -6 -3 57.6243 1.71354 2 12 -6 3 56.1966 2.35730 8 -12 6 -3 51.9626 1.73018 6 12 6 3 52.5189 2.27183 8 -12 -6 3 54.3048 2.65405 9 12 -6 -3 58.6146 2.30986 5 12 -6 -3 53.1023 3.00524 1 -12 -6 3 51.9236 2.59266 6 12 6 3 52.9607 1.91179 3 -12 -6 3 54.9788 2.39292 2 -12 -6 3 54.1300 6.99683 11 -13 6 3 22.3781 6.06127 11 13 -6 3 19.1325 0.99389 6 13 6 -3 20.3164 1.28016 5 -13 -6 -3 19.0625 0.87689 2 -13 -6 -3 19.6909 1.30736 8 -13 6 3 18.2297 1.64975 6 13 -6 3 15.6744 14.8326 12 -13 6 3 20.1362 1.34116 2 13 -6 3 20.0858 1.48766 8 13 -6 3 17.1337 0.91653 3 -13 6 3 21.1380 1.81625 9 13 6 3 19.6276 1.47791 8 13 -6 -3 21.3309 1.40193 5 13 6 3 18.7819 1.07217 3 -13 -6 3 21.9599 1.45913 2 -13 -6 3 16.7245 1.54943 6 13 -6 -3 16.6577 2.00397 1 13 -6 -3 17.1694 1.76569 10 -13 6 -3 18.5501 0.98309 6 -13 -6 3 22.2703 6.03377 11 14 -6 3 13.3141 0.85097 6 -14 -6 -3 11.9167 1.06235 8 -14 6 3 20.8809 7.57808 11 -14 6 3 12.6655 1.10970 2 -14 6 3 12.2381 1.32033 9 14 6 -3 12.2709 1.28944 5 -14 6 3 12.3829 1.46040 6 14 -6 3 11.0155 0.68871 3 -14 -6 -3 11.6298 0.66814 2 14 -6 3 12.5991 1.22258 8 14 -6 3 -25.529 28.7372 12 -14 6 -3 12.9661 0.78278 6 -14 -6 3 7.07709 7.60712 11 -14 -6 3 12.1414 1.15846 2 14 6 3 11.9870 1.16587 8 14 6 3 9.90758 0.80511 3 14 -6 -3 13.5697 1.94733 1 14 -6 -3 10.8162 1.38576 10 -14 -6 3 10.0041 1.24683 6 -15 -6 -3 133.479 3.42456 2 15 -6 3 133.553 3.68720 6 -15 6 3 132.294 4.16380 9 -15 -6 -3 135.383 3.98569 8 -15 6 3 137.888 4.08709 2 15 -6 3 133.639 4.13746 8 -15 6 3 125.828 11.4376 11 -15 6 3 136.592 4.56957 6 15 6 -3 136.372 3.98182 5 15 -6 -3 129.561 4.21362 10 -15 -6 3 131.435 12.8638 11 15 -6 -3 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10.1371 11 1 -7 3 263.561 9.21389 11 -1 -7 -3 261.803 6.44558 5 1 -7 3 258.136 6.81749 4 1 7 -3 258.565 6.35906 5 1 7 3 275.021 9.94451 11 1 -7 -3 259.295 6.54918 5 -1 -7 3 269.815 9.59521 11 -1 -7 3 258.904 6.75297 4 -1 7 -3 261.143 6.41718 5 -1 -7 3 271.758 10.7530 12 1 7 3 243.862 15.2277 12 2 -7 3 1.75549 3.46176 12 2 -7 3 3.98228 0.78800 4 2 -7 3 6.86215 2.30842 11 2 7 -3 4.97132 0.57535 5 -2 7 3 5.09767 0.91918 4 -2 7 3 4.81732 3.22053 11 -2 -7 -3 4.17915 0.62652 5 -2 -7 3 6.75391 3.22150 12 2 -7 -3 4.72868 0.67482 5 -2 -7 3 2.22152 2.48126 11 2 7 3 3.15396 6.56975 12 -2 -7 3 -4.2769 9.38916 12 2 7 3 4.82109 0.94099 4 -2 7 -3 5.38672 0.60617 5 -2 -7 3 3.73097 0.66030 4 2 7 3 6.16945 3.33378 11 -3 7 3 54.7149 2.29633 4 3 7 -3 55.7528 1.84098 5 3 -7 3 63.9127 4.33196 11 3 -7 3 54.1263 2.30473 4 -3 -7 -3 54.4882 1.84563 5 3 -7 3 56.0285 7.02283 12 -3 7 3 56.5925 5.78118 11 3 7 3 58.5188 10.3004 12 -3 -7 3 63.1378 5.05616 11 -3 -7 3 50.4915 6.53844 12 3 -7 -3 56.5135 2.06660 5 -3 -7 3 61.1708 5.40799 12 3 7 3 54.3826 5.98748 11 3 7 3 58.4972 2.74151 4 4 7 -3 350.239 8.28797 5 4 -7 3 362.507 10.8189 11 4 -7 3 311.052 15.7052 12 -4 7 3 372.814 13.1073 11 4 -7 3 356.654 8.97749 4 4 7 3 349.180 18.9418 12 -4 -7 3 348.367 11.0872 12 4 7 3 361.364 9.52775 4 -4 7 -3 357.390 8.33990 5 -4 -7 3 350.896 12.1832 11 -4 -7 3 348.885 8.60313 4 5 -7 3 71.2779 2.78743 4 5 -7 3 72.1732 7.78039 12 5 -7 3 68.8145 4.34925 11 5 7 -3 68.7784 2.42490 5 -5 7 3 75.3409 8.29732 11 -5 7 3 71.9674 2.58796 4 -5 -7 3 75.4314 4.18045 12 -5 -7 3 70.9442 3.99360 12 -5 7 -3 77.3450 2.41344 5 -5 -7 3 72.0220 2.40683 4 -5 -7 3 88.4047 9.68380 11 5 7 3 68.5748 3.07699 4 5 7 3 72.6035 11.6023 12 -6 7 3 9.21851 0.96099 4 6 -7 3 8.65485 5.51733 12 6 7 -3 9.31922 0.76513 5 6 -7 3 7.54883 1.26704 4 -6 7 3 6.11122 3.67492 11 6 -7 3 9.75741 2.29250 11 -6 -7 3 8.71822 0.80827 4 6 7 3 4.18964 10.7362 12 -6 -7 3 8.29328 2.96107 11 -6 7 -3 8.39430 0.61983 5 6 7 3 8.57152 1.34684 4 6 -7 -3 9.03303 0.83451 5 7 -7 3 49.8040 3.12311 4 -7 7 3 57.2535 6.75532 11 7 -7 3 51.2165 4.32989 11 -7 7 3 50.5783 2.04032 4 7 -7 3 60.0372 8.15268 12 7 7 -3 50.5659 1.78625 5 -7 -7 3 47.9518 5.46683 11 -7 7 -3 49.7877 1.60593 5 7 -7 -3 51.5271 2.01400 5 7 7 3 49.5733 2.75204 4 -7 -7 3 48.7742 1.79350 4 7 7 3 50.1678 13.8535 12 8 -7 3 39.2174 3.90241 11 -8 7 3 36.3189 5.34159 11 8 -7 3 31.0915 6.74585 12 8 -7 3 36.1827 2.34137 4 8 7 -3 36.2467 1.49003 5 -8 7 3 35.9983 1.64221 4 -8 -7 3 33.6644 1.57470 4 8 -7 -3 35.3139 1.66722 5 8 -7 -3 39.1654 3.34741 1 -8 -7 3 34.2698 4.95085 11 8 7 3 37.0730 3.07879 4 -8 7 -3 33.6875 3.75138 11 -8 7 -3 34.5475 1.23057 5 -9 7 3 72.5267 7.89791 11 9 -7 3 41.7670 8.79886 12 9 7 -3 47.7084 1.79071 5 -9 7 3 46.1851 1.82918 4 9 -7 3 45.8252 4.28358 11 -9 -7 3 42.1474 1.68060 4 -9 -7 3 46.0999 5.68305 11 9 7 3 44.5241 2.98819 4 -9 7 -3 48.9043 1.50710 5 -9 7 -3 56.7985 4.14163 11 9 -7 -3 48.3451 2.01898 5 9 -7 -3 47.5729 2.60186 1 9 7 3 82.1373 16.5565 12 10 -7 3 20.2861 8.90975 12 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76.0923 2.76136 5 11 8 3 72.6131 2.64798 3 -11 -8 3 72.3815 2.84020 2 -11 -8 3 74.3809 3.10184 6 11 8 3 74.7705 2.81321 8 12 -8 3 35.8179 12.7228 12 12 -8 3 21.9520 1.51687 8 -12 8 3 25.0020 6.10762 11 12 8 -3 19.6748 1.20145 5 -12 8 3 21.5520 1.40500 2 -12 -8 -3 21.8684 0.93524 2 -12 8 3 23.0039 1.70604 9 12 -8 3 20.6257 0.95305 3 12 -8 3 21.9460 1.06190 6 -12 8 3 21.6047 1.72739 6 -12 -8 -3 23.6832 1.41349 8 12 -8 -3 23.1408 1.88196 10 12 -8 -3 23.7724 1.44214 5 -12 -8 3 20.4951 1.48531 2 -12 -8 3 14.5922 5.80793 11 12 8 3 21.3332 1.41524 8 -12 -8 3 20.7906 1.66876 6 12 8 3 20.1203 1.14445 3 13 -8 3 104.577 3.22487 3 13 -8 3 146.964 18.7115 12 13 -8 3 109.357 4.58401 8 -13 8 3 111.944 4.24789 9 13 8 -3 116.674 3.45161 5 -13 8 3 112.566 10.7886 11 -13 -8 3 111.430 5.49118 6 -13 -8 3 129.689 10.9924 11 -13 8 -3 100.960 3.39130 6 13 -8 -3 107.361 4.76105 10 13 8 3 108.766 3.82582 3 13 -8 -3 116.730 3.65016 5 13 8 3 109.200 3.84930 8 14 -8 3 128.223 4.06461 8 14 8 -3 132.561 3.86345 5 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8.84966 1.09466 6 -16 -8 3 7.81427 1.08764 6 -16 -8 3 9.73685 0.93123 2 16 -8 -3 7.41263 1.13715 10 16 -8 -3 7.55057 1.17972 5 16 8 3 7.47412 0.98753 8 -17 8 3 59.4522 2.41114 6 17 -8 3 60.4895 2.23068 8 -17 8 3 58.1354 2.05359 2 -17 -8 -3 60.8390 2.00288 2 17 8 -3 59.8748 2.14895 5 -17 -8 -3 59.8721 2.13067 8 -17 -8 3 58.5815 2.19231 2 17 8 3 60.3058 2.18626 8 17 -8 -3 58.5088 2.30110 10 -17 -8 3 61.6961 2.39128 6 17 -8 -3 60.9820 3.27214 5 -17 8 -3 58.9642 1.90842 6 18 8 -3 10.1708 0.96276 5 -18 8 3 11.8841 0.87269 2 -18 8 3 13.9197 1.15035 6 18 -8 3 12.8403 0.99010 8 -18 -8 3 11.3765 1.05266 6 18 8 3 11.6356 0.90901 8 18 -8 -3 12.4592 1.04472 10 -18 -8 3 13.1142 0.92549 2 -19 8 3 2.45022 0.56958 6 -19 8 3 1.02589 0.41941 2 19 -8 3 1.38256 0.47574 8 -19 -8 3 2.24020 0.48477 2 19 8 3 1.87804 0.42707 8 19 -8 -3 1.26176 0.62205 10 -19 -8 3 2.16899 0.59035 6 -19 8 -3 1.69865 0.39105 6 -20 8 3 36.8677 1.47923 6 20 -8 3 35.5824 1.35762 8 20 -8 -3 33.2066 1.44243 10 20 8 3 34.8573 1.28666 8 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3.81082 11 -2 -9 3 10.0309 4.04628 12 2 9 3 13.2916 7.43691 12 3 -9 3 74.2981 2.71871 4 3 -9 3 78.1493 4.64447 11 3 -9 3 82.2688 7.04074 12 3 9 -3 72.6381 2.23395 5 -3 9 3 77.0334 6.65743 11 3 9 3 73.4949 3.06519 4 -3 9 -3 75.2286 2.31491 5 -3 -9 3 82.7744 5.52389 11 3 9 3 81.5521 12.0068 12 -3 -9 3 66.2090 3.97549 12 -3 -9 3 71.2927 4.20437 12 3 -9 -3 72.8893 2.46705 5 -3 -9 3 76.2751 2.47095 4 -4 9 3 87.1713 6.82472 11 4 9 -3 78.4757 2.32711 5 4 -9 3 86.5903 7.38914 12 4 -9 3 79.6754 2.92027 4 -4 9 3 76.7202 2.86542 4 4 -9 3 83.9490 4.62065 11 -4 9 -3 83.7640 2.43288 5 -4 -9 3 83.5959 9.21415 11 4 -9 -3 77.7336 2.68610 5 4 9 3 91.9334 12.8825 12 4 9 3 79.8151 3.31111 4 5 -9 3 175.938 10.2686 12 5 -9 3 174.021 5.06135 4 -5 9 3 171.598 4.94652 4 -5 9 3 180.316 9.49279 11 -5 9 -3 173.066 4.39702 5 5 9 3 172.834 5.55777 4 5 9 3 178.801 18.7066 12 -5 -9 3 172.908 8.22965 11 -5 -9 3 172.305 4.57251 4 6 -9 3 34.2835 3.19045 4 6 -9 3 32.9958 5.88375 12 -6 9 3 33.5861 5.21017 11 6 9 -3 31.0967 1.87678 5 -6 9 3 34.1052 1.65322 4 6 -9 3 33.3092 3.60452 11 6 9 3 38.6351 13.1198 12 6 9 3 33.9249 2.22573 4 -6 -9 3 33.5047 1.42436 4 -6 9 -3 34.4297 1.27042 5 6 -9 -3 32.7030 1.57162 5 -6 -9 3 46.0950 5.25765 11 -7 9 3 113.342 8.12952 11 7 -9 3 93.9455 4.87084 11 7 9 -3 93.6091 2.71969 5 7 -9 3 102.895 9.66167 12 -7 9 3 91.3220 3.04544 4 7 -9 -3 93.9171 3.02390 5 -7 -9 3 92.8000 2.74603 4 -7 9 -3 93.0045 2.55579 5 7 9 3 87.2887 16.0543 12 7 9 3 94.7159 3.91086 4 7 -9 -3 87.8607 3.98194 1 -7 -9 3 88.1636 6.77376 11 8 9 -3 154.359 4.06198 5 -8 9 3 145.488 9.54465 11 8 -9 3 172.316 12.0963 12 8 -9 3 146.147 6.14130 11 -8 9 -3 151.766 3.75823 5 8 -9 -3 147.662 5.06022 1 -8 -9 3 150.615 8.68954 11 8 9 3 156.223 5.48172 4 8 -9 -3 149.957 4.37097 5 -8 -9 3 148.457 3.99872 4 -8 9 -3 143.124 5.87475 11 -9 9 3 0.66794 4.25054 11 9 -9 3 7.22954 7.13330 12 9 -9 3 4.88319 2.47121 11 9 9 -3 6.53736 0.76027 5 -9 9 3 4.83425 0.75115 4 -9 -9 3 6.32858 4.06227 11 9 -9 -3 7.94585 0.95694 5 -9 9 -3 2.26526 2.43106 11 -9 -9 3 8.46526 0.96265 4 9 9 3 5.84782 20.9207 12 -10 9 3 57.2477 2.74534 9 10 -9 3 61.3780 4.96429 11 10 -9 3 57.4811 2.45037 8 -10 9 3 62.1840 9.24294 11 -10 -9 -3 61.1079 2.33777 8 10 -9 3 59.8069 1.88582 3 10 -9 3 59.6864 1.94200 6 10 -9 3 69.5635 9.84375 12 -10 -9 -3 59.1033 1.82066 2 -10 9 3 60.8146 2.46431 2 10 9 -3 60.1744 2.22796 5 -10 9 3 59.2024 2.83561 6 -10 -9 3 58.4198 2.67322 6 -10 -9 3 57.7034 2.40422 9 -10 -9 3 59.1155 2.46990 2 -10 9 -3 59.1516 1.73888 5 10 9 3 57.8626 2.12953 3 10 9 3 57.6205 2.40212 8 -10 9 -3 66.0337 4.55680 11 10 -9 -3 59.2996 3.16783 1 -10 -9 3 64.6361 7.75614 11 -11 9 3 70.7522 7.97107 11 11 -9 3 70.2004 2.19370 6 11 -9 3 69.5471 2.09954 3 11 -9 3 68.7286 2.70587 8 -11 9 3 72.6147 3.09146 9 -11 9 3 72.2767 2.72602 2 11 9 -3 69.7186 2.37752 5 -11 -9 -3 73.1697 2.08119 2 11 -9 3 72.9139 6.61990 11 -11 -9 -3 74.1435 2.59935 8 -11 9 3 70.4661 3.08698 6 11 -9 3 90.9755 13.9759 12 11 -9 -3 71.7996 2.65748 5 -11 -9 3 70.5796 2.76793 2 -11 -9 3 68.0135 7.01785 11 11 9 3 67.7501 2.62182 8 -11 9 -3 64.9412 5.52519 11 11 -9 -3 70.1534 3.53060 1 -11 -9 3 68.9285 2.93040 6 -11 -9 3 69.4131 2.74628 9 11 9 3 71.1130 2.35742 3 12 -9 3 57.0131 1.89012 6 -12 -9 -3 55.9914 1.73608 2 -12 9 3 54.6024 7.52926 11 -12 9 3 54.0207 2.68996 6 12 -9 3 58.6597 2.42818 8 12 -9 3 55.7943 1.74137 3 12 9 -3 57.2330 2.08782 5 12 -9 3 62.4611 13.6325 12 -12 -9 -3 57.5050 2.24242 8 -12 9 3 56.8596 2.33875 2 -12 9 3 58.3190 2.66119 9 12 -9 -3 57.9853 2.36232 5 -12 -9 3 55.8743 7.18215 11 12 -9 -3 56.2016 2.63352 10 12 9 3 55.0584 1.99492 3 12 -9 -3 59.1001 3.29356 1 -12 -9 3 55.8316 2.60804 6 12 9 3 58.7653 2.33785 8 -12 -9 3 55.4123 2.41527 2 -13 9 3 66.6658 7.93571 11 -13 9 3 57.9049 2.36371 2 -13 9 3 57.5569 2.77415 6 -13 9 3 54.2305 2.80477 9 13 -9 3 56.9304 2.40260 8 13 9 -3 57.9496 2.15112 5 13 -9 3 61.7176 2.00619 6 13 -9 3 53.7301 1.79331 3 13 -9 3 60.6626 16.2784 12 -13 -9 -3 63.8029 2.36209 8 -13 -9 -3 57.3569 1.78159 2 -13 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4 256.223 7.18819 9 1 -3 4 252.480 6.88536 9 -1 3 4 250.823 6.76853 6 1 -3 4 276.602 15.2207 12 -1 3 4 252.593 11.0259 11 -1 3 4 251.125 17.6522 12 -1 3 4 261.340 6.69438 2 1 -3 4 254.804 6.35292 3 1 -3 4 256.721 6.75139 6 -1 -3 -4 256.160 6.48537 2 -1 3 -4 270.317 6.60815 5 1 3 4 260.768 7.04937 9 -1 -3 4 248.913 6.54583 2 1 3 4 245.923 6.69965 6 -1 -3 4 258.838 6.84237 6 -1 -3 4 266.102 14.2967 12 -1 -3 4 258.404 7.01883 9 -1 -3 4 255.487 6.22974 3 -1 3 -4 216.853 7.01233 2 1 3 4 256.039 10.5201 11 1 -3 -4 258.106 6.55377 2 1 3 4 258.025 6.51572 2 1 3 4 251.636 6.41842 3 -1 -3 4 263.559 10.6292 11 2 -3 4 40.7679 1.59310 3 2 3 -4 41.5476 1.78672 5 2 -3 4 38.6105 1.73241 6 -2 3 4 37.9056 1.91010 6 2 -3 4 37.4432 1.83504 9 -2 3 4 41.4144 1.80634 2 2 -3 4 31.1822 7.73078 12 2 -3 4 40.6639 4.71066 11 -2 3 4 41.4882 2.19484 9 -2 3 4 34.5883 9.40279 12 -2 3 4 37.0144 1.55553 3 -2 3 4 39.7657 5.48087 11 -2 -3 -4 37.8021 1.57437 2 -2 -3 4 39.2037 1.93543 6 2 3 4 46.8864 5.07058 11 2 3 4 39.1174 1.64002 3 -2 -3 4 37.1182 1.71296 2 -2 -3 4 37.3454 1.98930 9 2 -3 -4 38.9356 1.77214 5 -2 3 -4 39.7141 1.64086 5 2 3 4 53.8473 11.7266 12 -2 -3 4 36.4743 6.66333 11 2 3 4 35.7290 1.65698 6 -2 -3 4 35.6165 1.43078 3 2 3 4 37.6511 1.92682 9 2 3 4 37.5697 1.59978 2 -2 -3 4 37.8841 7.26032 12 -3 -3 -4 54.4575 2.14022 5 3 3 -4 55.6687 2.14218 5 3 -3 4 54.4777 2.21171 9 3 -3 4 51.1635 6.46361 11 -3 3 4 49.8527 15.0573 12 3 -3 4 63.0815 13.2830 12 -3 3 4 52.9146 1.87476 3 3 -3 4 55.7431 2.14345 6 -3 -3 -4 55.1523 1.92737 2 -3 3 4 52.7392 2.31887 6 3 3 4 63.6087 12.3808 12 3 3 4 58.2350 2.34929 9 3 3 4 53.5798 5.41417 11 -3 -3 4 54.6649 2.33955 2 3 -3 -4 56.7490 2.20246 5 3 3 4 54.8238 2.18277 2 3 3 4 57.0083 2.06292 6 -3 -3 4 55.0812 1.81556 3 -3 -3 4 54.4168 6.40769 11 -3 3 -4 57.1702 2.00333 5 -4 3 4 21.5256 12.9972 12 4 -3 4 11.1023 1.32679 6 -4 -3 -4 9.97036 0.90532 5 4 -3 4 12.2740 0.89870 3 4 3 -4 12.4348 1.05691 5 4 -3 4 18.3566 5.76037 11 -4 3 4 12.8386 1.02018 2 -4 3 4 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74.8814 8.05473 11 -5 8 4 75.9668 3.27240 9 -5 8 -4 79.1405 2.38368 5 -5 -8 4 75.4671 2.88169 9 5 -8 -4 77.6710 2.74529 5 -5 -8 4 75.7938 2.94811 6 -5 -8 4 85.2357 7.24732 11 5 8 4 97.3617 19.3172 12 5 8 4 79.3994 2.64050 3 -5 -8 4 75.3013 2.73351 2 -6 8 4 34.9336 1.93015 6 6 8 -4 40.0121 1.79855 5 -6 8 4 43.6273 13.1073 12 6 -8 4 37.0286 1.49856 9 6 -8 4 37.2362 1.44827 3 6 -8 4 44.0376 5.10130 11 -6 -8 -4 39.3014 1.42967 2 6 -8 4 38.7551 1.53273 6 6 -8 4 45.7972 8.59432 12 -6 8 4 41.4946 6.57406 11 -6 8 4 38.1806 2.22385 9 -6 8 4 41.2147 1.85089 2 6 8 4 37.8659 1.67237 3 6 8 4 49.8490 18.7821 12 -6 -8 4 38.5868 1.80670 2 -6 8 -4 39.4372 1.44320 5 6 -8 -4 38.9944 1.82005 5 -6 -8 4 39.8465 5.51011 11 -6 -8 4 36.5952 1.98318 6 -6 -8 4 37.8754 1.88898 9 7 -8 4 19.7864 3.66576 11 -7 8 4 19.1163 12.4358 12 7 -8 4 21.2823 8.71453 12 7 -8 4 16.8436 1.43101 9 7 8 -4 20.6351 1.31592 5 -7 8 4 15.1636 5.64660 11 7 8 4 46.8487 21.0485 12 7 -8 -4 18.6075 1.30937 5 -7 8 -4 12.9744 3.63591 11 -7 -8 4 24.1685 5.01220 11 -7 -8 4 19.0553 1.53342 2 -7 8 -4 19.6896 0.94256 5 -8 8 4 57.8759 2.60782 6 -8 -8 -4 57.6221 1.92818 2 -8 8 4 45.4984 14.0438 12 -8 8 4 63.9773 7.81738 11 8 -8 4 60.2288 10.9154 12 8 8 -4 60.7289 2.32157 5 8 -8 4 57.1737 1.84642 9 -8 8 -4 61.8057 6.38309 11 -8 -8 4 61.0171 2.44701 2 -8 8 -4 61.9122 2.34175 5 8 -8 -4 58.3049 3.42803 5 -8 -8 4 55.3639 6.17794 11 -8 -8 4 58.2148 2.66152 9 -9 8 4 10.1276 1.19471 6 -9 8 4 12.2403 6.09671 11 9 8 -4 11.2270 1.09039 5 -9 8 4 -3.0337 16.1028 12 -9 8 4 11.3109 1.31945 9 -9 8 4 10.0985 0.97062 2 -9 -8 -4 10.0472 0.60756 2 9 -8 4 21.4615 11.8812 12 9 -8 4 10.4351 0.71380 6 9 -8 4 10.9679 0.72492 3 -9 -8 4 8.86878 4.91678 11 9 -8 -4 8.53322 1.10674 5 -9 -8 4 10.0893 0.98999 9 -9 -8 4 10.3142 1.02660 2 -9 -8 4 10.1864 1.16072 6 9 8 4 9.65222 0.84508 3 10 -8 4 104.842 2.81501 3 10 -8 4 102.225 2.86261 6 -10 -8 -4 102.633 2.71835 2 10 -8 4 106.482 4.12473 8 10 8 -4 108.169 3.39534 5 -10 8 4 106.537 3.76432 9 -10 8 4 99.8296 3.58876 6 -10 8 4 103.078 10.5157 11 -10 8 4 105.877 3.38271 2 -10 -8 4 106.671 3.30714 9 -10 -8 4 104.527 3.64557 6 -10 -8 4 96.1968 9.03007 11 10 -8 -4 101.376 3.38053 5 10 8 4 106.569 3.06004 3 -10 -8 4 99.9900 3.41187 2 -11 8 4 100.605 3.55517 6 11 8 -4 105.154 3.30534 5 -11 8 4 105.526 3.65604 9 11 -8 4 104.515 2.74516 3 -11 -8 -4 105.732 2.82360 2 -11 8 4 103.362 10.7825 11 -11 8 4 104.842 3.29958 2 11 -8 4 100.322 3.29192 8 11 -8 4 100.317 2.82603 6 -11 -8 4 118.702 9.65671 11 11 -8 -4 104.257 3.43924 5 11 8 4 106.325 3.06997 3 -11 -8 4 108.217 3.53905 2 -11 -8 4 116.022 3.52693 9 -11 -8 4 109.004 3.71864 6 12 -8 4 92.7948 2.35550 3 -12 8 4 85.9221 3.26903 9 -12 8 4 82.7599 3.08841 6 -12 -8 -4 88.6027 2.30101 2 12 -8 4 85.0091 2.87266 8 12 8 -4 87.3705 2.89956 5 -12 8 4 93.2968 3.52639 2 12 -8 4 85.4068 2.46429 6 -12 8 4 86.7816 12.2196 11 -12 -8 4 90.2347 3.27810 2 -12 8 -4 86.2344 2.41626 6 12 -8 -4 88.4535 2.96804 5 -12 -8 4 77.3136 7.94039 11 -12 -8 4 89.3726 2.71223 9 12 8 4 90.5610 2.56520 3 -12 -8 4 89.5379 4.00201 6 -13 8 4 16.8144 1.21933 9 -13 8 4 16.9794 1.29302 6 13 -8 4 17.3800 1.16118 8 13 -8 4 17.3682 0.85878 6 13 -8 4 17.6443 0.73256 3 13 8 -4 15.9000 1.15347 5 -13 8 4 18.4359 1.10826 2 -13 -8 -4 17.0259 0.72502 2 -13 -8 4 17.7696 1.30830 6 13 -8 -4 13.5952 1.32210 5 -13 8 -4 17.5892 0.81099 6 -13 -8 4 18.3039 1.15313 2 13 8 4 17.2967 0.85065 3 -14 -8 -4 101.475 2.66501 2 14 -8 4 99.7589 2.71636 6 14 8 -4 95.6351 3.01685 5 -14 8 4 101.335 3.20207 6 14 -8 4 96.4311 2.94757 8 -14 8 4 99.1050 3.07672 9 -14 8 4 98.9731 2.93837 2 14 -8 4 99.4000 2.44925 3 14 8 4 100.450 2.91264 8 -14 -8 4 101.915 3.26645 6 -14 8 -4 100.069 2.70857 6 14 8 4 98.0926 2.70519 3 -14 -8 4 101.859 3.10943 2 15 -8 4 18.6196 0.79729 3 -15 8 4 18.5814 1.02984 9 -15 8 4 20.0444 1.20743 6 -15 8 4 21.8478 1.04043 2 15 -8 4 19.6869 1.05233 8 15 8 -4 18.9960 1.14661 5 -15 8 -4 20.2045 0.84822 6 -15 -8 4 21.9175 1.51857 2 15 8 4 18.5982 1.20465 8 -15 -8 4 21.5328 2.00223 6 -16 8 4 8.11378 0.60643 2 16 -8 4 8.23682 0.70918 8 -16 8 4 7.19417 0.70142 9 -16 8 4 7.37655 0.72794 6 -16 -8 4 9.14678 0.69326 2 -16 -8 4 9.80967 0.81589 6 16 8 4 6.13106 0.70890 8 -16 8 -4 8.89043 0.53632 6 17 -8 4 30.8549 1.30603 8 -17 8 4 30.2224 1.13897 6 -17 8 4 31.3445 1.03321 2 -17 -8 4 32.4871 1.27982 6 17 -8 -4 33.4856 1.04837 2 -17 -8 4 32.6568 1.30199 2 -18 -8 4 6.39880 0.47956 6 0 9 -4 40.6577 1.66975 5 0 -9 4 38.9716 1.81111 9 0 -9 4 37.3244 1.41058 3 0 9 4 37.4139 2.09483 9 0 9 4 38.0495 1.67136 3 0 -9 4 49.1333 5.94753 12 0 9 4 39.3899 1.70667 2 0 9 4 43.2303 6.27044 11 0 -9 -4 40.9148 1.67971 2 0 -9 4 45.1257 5.13498 11 0 -9 4 39.1327 1.84712 6 -1 9 4 187.027 23.2664 12 1 -9 4 199.083 5.46834 9 -1 9 4 200.765 5.40348 2 -1 -9 -4 198.860 5.21587 2 1 -9 4 196.270 4.95002 3 1 9 -4 203.191 5.31378 5 -1 9 4 187.481 10.4366 11 -1 9 4 199.083 5.97530 9 -1 9 4 195.235 5.23382 3 1 -9 4 202.838 8.72908 11 1 -9 4 215.660 10.1556 12 1 -9 4 199.027 5.48628 6 -1 -9 4 197.418 5.55213 9 1 9 4 193.878 5.29376 3 -1 -9 4 210.201 6.88234 12 1 -9 -4 192.557 5.26681 5 1 9 4 201.127 5.30282 2 1 9 4 195.475 28.8549 12 -1 -9 4 193.794 4.88567 3 -1 -9 4 199.528 9.05940 11 -1 9 -4 202.609 5.24124 5 1 -9 -4 198.364 5.29325 2 -1 -9 4 208.404 5.66042 6 1 9 4 195.262 5.81350 9 -2 9 4 76.6696 8.30465 11 -2 9 4 78.2034 3.13522 9 -2 9 4 54.1677 13.5600 12 2 9 -4 75.9412 2.53769 5 2 -9 4 76.7532 5.59533 11 2 -9 4 73.8972 2.60208 9 -2 9 4 74.7852 2.45780 3 2 -9 4 73.8698 2.26563 3 2 -9 4 74.0846 2.61267 6 -2 9 4 76.5858 2.67770 2 -2 -9 -4 75.5788 2.42650 2 2 -9 4 73.0493 8.19610 12 2 9 4 72.0796 2.86412 9 -2 -9 4 72.7230 6.34655 11 2 9 4 72.6647 2.42300 2 2 9 4 57.0824 15.5636 12 2 -9 -4 75.4973 2.53719 2 -2 -9 4 74.7902 2.80559 6 -2 9 -4 74.8877 2.41559 5 2 9 4 71.9193 2.52053 3 -2 -9 4 73.6591 2.71531 9 2 -9 -4 71.1590 2.53005 5 -2 -9 4 71.5018 2.11971 3 3 9 -4 176.747 4.79899 5 3 -9 4 176.418 4.81588 6 3 -9 4 169.184 4.75351 9 3 -9 4 192.170 11.0689 12 -3 9 4 165.773 4.56327 3 3 -9 4 169.493 7.67622 11 -3 9 4 182.408 4.98144 2 -3 9 4 172.370 5.53886 9 -3 9 4 174.354 10.6743 11 -3 9 4 165.571 19.4543 12 -3 -9 -4 175.308 4.58046 2 3 -9 4 173.032 4.45342 3 -3 -9 4 169.724 4.22130 3 3 9 4 162.521 19.8115 12 -3 9 -4 174.637 4.55983 5 3 -9 -4 182.049 4.85461 2 -3 -9 4 169.548 8.81233 11 3 9 4 170.237 4.73444 3 3 -9 -4 169.555 4.77995 5 -3 -9 4 171.872 5.07292 6 3 9 4 166.168 6.29815 9 3 9 4 170.999 4.58105 2 -3 -9 4 170.215 4.99032 9 -4 9 4 88.5297 8.99496 11 4 -9 4 84.1131 5.66925 11 4 9 -4 82.8362 2.79234 5 -4 -9 -4 85.6480 2.53700 2 4 -9 4 79.7684 2.44701 3 -4 9 4 87.6396 15.0964 12 -4 9 4 81.6841 3.42736 9 4 -9 4 85.0186 2.69889 9 -4 9 4 81.5291 2.86575 2 4 -9 4 93.2703 9.61108 12 4 -9 4 82.9143 2.69343 6 4 9 4 61.6043 18.7083 12 -4 -9 4 76.3210 6.90875 11 4 -9 -4 81.4501 2.79838 5 -4 -9 4 81.3927 3.03095 6 -4 -9 4 79.8999 2.76358 2 -4 9 -4 83.3477 2.51805 5 4 9 4 83.3186 2.74787 3 -4 -9 4 83.7682 2.99246 9 5 -9 4 21.1126 6.97063 12 5 -9 4 18.2167 3.41867 11 -5 9 4 17.4173 12.0430 12 -5 9 4 19.2303 1.62799 9 -5 9 4 17.9806 1.49676 6 5 9 -4 19.6674 1.25216 5 -5 9 4 13.7073 5.71454 11 5 -9 4 19.7880 0.99842 3 5 -9 4 19.2767 1.10947 9 -5 9 4 22.2986 1.33949 2 5 -9 4 19.6563 1.09105 6 -5 -9 -4 21.1883 1.00676 2 -5 -9 4 18.8810 1.33238 9 -5 -9 4 19.0102 1.31939 2 5 9 4 -1.8744 17.8152 12 -5 -9 4 20.3437 4.41001 11 -5 9 -4 20.4991 1.05122 5 5 -9 -4 19.7580 1.37071 5 5 9 4 20.6189 1.23206 3 -5 -9 4 21.4865 1.50560 6 6 -9 4 62.1651 5.17966 11 -6 -9 -4 59.4874 1.89965 2 -6 9 4 59.7038 7.53366 11 6 -9 4 59.6733 2.01800 9 -6 9 4 61.4834 2.38588 2 6 9 -4 62.7278 2.29467 5 6 -9 4 58.5994 1.92065 3 6 -9 4 61.1417 9.40383 12 6 -9 4 61.6214 2.05353 6 -6 9 4 52.5184 2.38059 6 -6 9 4 59.5514 2.85663 9 -6 9 4 53.1702 14.1904 12 -6 -9 4 58.0346 6.97598 11 -6 -9 4 59.5213 2.43150 9 -6 9 -4 60.9391 1.93007 5 6 9 4 63.6222 19.5371 12 6 -9 -4 56.8631 2.29632 5 -6 -9 4 60.3450 2.56765 6 -6 -9 4 59.5190 2.53365 2 6 9 4 61.0275 2.21462 3 7 -9 4 44.6277 1.66459 9 -7 -9 -4 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0.78523 3 -8 19 -5 22.2272 0.71927 6 8 -19 -5 21.2914 0.69925 2 -9 -19 -5 19.7368 0.59145 2 -9 19 5 20.0268 0.84027 9 9 -19 5 19.8687 0.59917 3 9 -19 5 19.7871 0.67474 6 -9 19 -5 20.6364 0.67787 6 9 19 5 22.0103 0.69522 3 -9 -19 5 20.2207 0.75652 6 0 -20 5 7.39734 0.45860 3 0 20 5 8.50574 0.58192 3 0 -20 5 7.48713 0.51199 9 0 -20 -5 8.07935 0.46633 2 0 -20 5 6.98303 0.50737 6 1 -20 5 12.2036 0.62346 6 -1 -20 -5 11.9805 0.56300 2 -1 20 5 11.8188 0.53581 3 1 -20 5 11.9800 0.51625 3 1 -20 5 12.1006 0.62459 9 1 -20 -5 12.3871 0.57972 2 -1 -20 5 11.9429 0.48826 3 -1 -20 5 11.7187 0.62287 6 1 20 5 11.8658 0.61892 3 -1 -20 5 11.7256 0.62213 9 2 -20 5 68.9336 1.72243 3 2 -20 5 68.0303 1.84702 6 -2 -20 -5 68.5492 1.78484 2 2 -20 5 67.1358 1.85657 9 -2 20 5 64.2548 1.92555 9 2 -20 -5 70.4243 1.85946 2 2 20 5 69.0117 1.92513 3 -2 -20 5 68.4559 1.92265 6 -2 -20 5 68.6122 1.90899 9 3 -20 5 4.34032 0.41229 9 -3 20 5 4.69688 0.56799 9 -3 -20 -5 4.41008 0.34426 2 3 -20 5 4.62751 0.40515 6 3 -20 5 4.88288 0.36913 3 3 20 5 4.37829 0.46344 3 -3 -20 5 4.36363 0.41350 9 -3 -20 5 3.83976 0.39269 6 3 -20 -5 4.49010 0.37921 2 4 -20 5 18.3456 0.70409 6 -4 -20 -5 17.7305 0.64659 2 -4 20 5 17.1148 0.91816 9 4 -20 5 17.9061 0.64443 3 4 -20 5 17.4683 0.70140 9 -4 -20 5 18.1301 0.73288 9 4 -20 -5 18.7190 0.71571 2 4 20 5 19.7060 0.82124 3 -4 -20 5 18.1139 0.76184 6 5 -20 5 25.7221 0.80007 3 -5 -20 -5 26.1563 0.80800 2 5 -20 5 25.7659 0.85476 6 5 -20 5 24.7351 1.08943 9 -5 20 5 24.7392 1.08630 9 -5 -20 5 25.3919 0.91227 6 5 20 5 26.9987 0.97068 3 -5 -20 5 26.0741 0.93707 9 5 -20 -5 26.4433 0.87024 2 6 -20 5 1.15061 0.22867 3 -6 20 5 0.95178 0.36088 9 6 -20 5 0.92570 0.22378 6 6 -20 5 1.26685 0.24972 9 -6 -20 -5 1.05766 0.24304 2 -6 -20 5 0.73694 0.23531 6 -6 -20 5 0.96571 0.20970 9 6 -20 -5 1.01120 0.21323 2 6 20 5 1.43120 0.31498 3 7 -20 5 62.4840 1.53875 3 -7 -20 -5 61.9325 1.55047 2 7 -20 5 62.9182 1.62566 6 -7 20 5 59.0825 1.84276 9 -7 20 -5 62.2894 1.58708 6 -7 -20 5 59.5225 1.62041 9 7 20 5 64.2318 1.68067 3 -7 -20 5 60.4199 1.63097 6 7 -20 -5 62.4808 1.57720 2 -8 20 5 25.3321 0.98992 9 8 -20 5 24.6411 0.71942 3 -8 -20 -5 25.1415 0.72744 2 8 -20 5 24.9261 0.79353 6 -8 -20 5 24.1159 0.85902 6 8 20 5 25.3616 0.79855 3 -8 20 -5 23.5381 0.73619 6 8 -20 -5 22.8438 0.70480 2 9 -20 5 38.1990 1.09784 6 -9 20 5 40.8588 1.23174 9 9 -20 5 39.1163 1.00185 3 9 20 5 41.2068 1.04912 3 -9 20 -5 36.9019 1.03853 6 0 -21 -5 38.1960 1.14602 2 0 -21 5 38.8752 1.21591 9 0 21 5 38.5189 1.13536 3 0 -21 5 38.7263 1.20107 6 0 -21 5 38.3868 1.05753 3 1 -21 5 16.9160 0.70519 9 -1 -21 -5 17.0649 0.64646 2 1 -21 5 16.5735 0.68793 6 -1 21 5 14.9157 0.80907 3 -1 -21 5 16.4559 0.69522 6 1 21 5 16.9306 0.77688 3 -1 -21 5 17.3355 0.72199 9 1 -21 -5 16.6570 0.65697 2 -1 -21 5 16.8334 0.56826 3 -2 -21 -5 14.5342 0.59264 2 2 -21 5 14.6615 0.56326 3 2 -21 5 14.5489 0.64412 9 2 -21 5 15.4858 0.64305 6 2 21 5 14.7048 0.78079 3 2 -21 -5 14.9917 0.62058 2 -2 -21 5 15.0921 0.66627 6 -2 -21 5 15.9926 0.67259 9 -3 21 5 12.1267 0.70411 9 -3 -21 -5 13.7398 0.54880 2 3 -21 5 13.2309 0.60844 9 3 -21 5 13.0745 0.58175 6 3 -21 5 13.1635 0.53264 3 -3 -21 5 13.0142 0.59525 9 -3 -21 5 12.9556 0.60079 6 3 -21 -5 12.9274 0.56502 2 3 21 5 14.0230 0.67462 3 -4 21 5 14.8336 0.80008 9 4 -21 5 16.1372 0.59763 3 4 -21 5 17.0058 0.64960 6 -4 -21 -5 16.0659 0.59306 2 4 -21 5 17.4142 0.76427 9 -4 -21 5 17.0018 0.70848 6 -4 -21 5 16.7774 0.66594 9 4 -21 -5 16.7668 0.63867 2 4 21 5 16.6697 0.77389 3 -5 -21 -5 19.4979 0.69413 2 5 -21 5 20.0846 0.80491 3 -5 21 5 20.0852 0.91955 9 5 -21 5 21.5606 0.74819 9 5 -21 5 20.9629 0.75788 6 -5 -21 5 20.2057 0.74772 6 5 -21 -5 20.2447 0.70402 2 -5 -21 5 21.8536 0.74728 9 -6 -21 -5 13.2225 0.48768 2 -6 21 5 12.9766 0.71469 9 6 -21 5 13.1580 0.54630 6 6 -21 5 13.2599 0.50249 3 6 -21 5 13.0443 0.58262 9 6 -21 -5 13.0250 0.49813 2 -6 21 -5 13.0042 0.51746 6 -6 -21 5 13.1290 0.51328 9 -6 -21 5 12.3968 0.54473 6 6 21 5 13.6507 0.60361 3 -7 -21 -5 4.05840 0.26027 2 7 -21 5 4.31247 0.32346 6 7 -21 5 4.18067 0.29319 3 -7 21 5 3.69616 0.47816 9 7 21 5 3.94110 0.34711 3 -7 21 -5 4.24236 0.30894 6 -8 -21 -5 5.23787 0.31062 2 8 -21 5 5.80235 0.40494 6 -8 21 5 6.39291 0.46497 9 8 -21 5 6.50978 0.38268 3 8 21 5 5.69627 0.43765 3 -8 21 -5 6.61647 0.39665 6 0 22 5 5.28017 0.44239 3 0 -22 5 6.24853 0.34909 3 0 -22 5 5.76598 0.43578 9 0 -22 5 5.71493 0.39365 6 0 -22 -5 6.40318 0.37825 2 -1 -22 -5 2.77195 0.28014 2 1 -22 5 2.73873 0.32989 9 1 -22 5 2.39258 0.28747 3 1 -22 5 2.22569 0.29574 6 -1 -22 5 2.39146 0.30571 6 -1 -22 5 3.06436 0.34544 9 -1 -22 5 2.56253 0.28644 3 1 22 5 3.04668 0.34344 3 1 -22 -5 2.29066 0.27674 2 2 -22 5 12.2769 0.51174 3 2 -22 5 12.1358 0.54381 6 2 -22 5 12.1981 0.57259 9 -2 -22 -5 13.0425 0.51666 2 -2 -22 5 12.3412 0.57293 9 2 -22 -5 12.3857 0.51601 2 2 22 5 12.0901 0.57947 3 -2 -22 5 11.8392 0.56142 6 3 -22 5 5.53237 0.37907 3 3 -22 5 5.91873 0.38345 6 3 -22 5 6.09906 0.43450 9 -3 -22 -5 5.67037 0.34848 2 3 -22 -5 6.13999 0.51950 2 -3 -22 5 5.62898 0.46356 9 -3 -22 5 6.02901 0.46110 6 3 22 5 5.06102 0.42574 3 4 -22 5 87.3347 2.22014 9 4 -22 5 96.2431 2.15822 3 4 -22 5 90.9757 2.58268 6 -4 22 5 76.5334 2.42925 9 -4 -22 -5 90.5581 2.32357 2 -4 -22 5 91.0601 2.30623 9 -4 -22 5 91.6481 2.31748 6 4 22 5 94.5775 2.37486 3 4 -22 -5 96.0664 2.27813 2 -5 22 5 54.7702 1.96679 9 5 -22 5 59.5228 1.58306 9 -5 -22 -5 62.0000 1.52326 2 5 -22 5 60.4974 1.57343 6 5 -22 5 62.2220 1.50972 3 5 22 5 65.4786 1.69526 3 -5 -22 5 60.9348 1.59690 9 -5 -22 5 60.8389 1.61293 6 5 -22 -5 62.3548 1.57237 2 6 -22 5 9.08484 0.51128 9 6 -22 5 9.20829 0.39662 3 -6 22 5 7.33618 0.56885 9 -6 -22 -5 8.83150 0.38200 2 6 -22 5 8.75179 0.42750 6 -6 -22 5 8.89472 0.52682 6 -6 22 -5 9.47043 0.41963 6 6 22 5 9.01384 0.47407 3 6 -22 -5 9.28038 0.47208 2 -7 -22 -5 9.97116 0.40722 2 7 -22 5 10.6144 0.45219 6 7 -22 5 9.66411 0.39360 3 7 22 5 10.6082 0.46562 3 -7 22 -5 9.57634 0.41903 6 0 -23 5 15.7537 0.64887 3 0 -23 5 15.6994 0.65677 9 0 -23 5 15.5466 0.63444 6 -1 -23 -5 6.83226 0.48194 2 1 -23 5 7.60525 0.48407 9 1 -23 5 7.20140 0.44730 6 1 -23 5 7.72912 0.37221 3 -1 -23 5 7.16342 0.51519 9 1 23 5 7.65568 0.61416 3 -1 -23 5 7.06132 0.39248 6 2 -23 5 8.41151 0.39382 3 2 -23 5 8.33364 0.42665 6 2 -23 5 7.89854 0.68471 9 -2 -23 -5 8.56629 0.52047 2 2 -23 -5 8.61226 0.40672 2 2 23 5 8.72766 0.46555 3 -2 -23 5 9.44985 0.57809 9 -2 -23 5 8.10744 0.42400 6 -3 -23 -5 2.19416 0.22937 2 3 -23 5 2.55830 0.27106 6 3 -23 5 2.54010 0.26882 3 3 -23 5 2.91597 0.30484 9 3 -23 -5 1.98555 0.23252 2 -3 -23 5 1.98196 0.27234 6 -3 -23 5 2.40937 0.29865 9 3 23 5 2.34717 0.29909 3 4 -23 5 10.8926 0.50362 9 -4 -23 -5 10.1294 0.42391 2 4 -23 5 11.2350 0.47238 6 4 -23 5 10.5210 0.44015 3 -4 -23 5 10.1384 0.45222 6 4 -23 -5 10.4120 0.42682 2 -4 -23 5 11.9078 0.49938 9 4 23 5 11.0248 0.52598 3 5 -23 5 39.0739 1.06528 6 5 -23 5 37.9763 1.00943 3 -5 -23 -5 36.4288 1.00541 2 5 -23 5 37.4387 1.16611 9 -5 23 -5 38.1053 1.03430 6 5 -23 -5 36.6345 1.11199 2 -5 -23 5 38.6998 1.06745 9 -5 -23 5 38.0067 1.04853 6 5 23 5 37.8094 1.10151 3 -6 -23 -5 1.40444 0.18991 2 6 -23 5 1.45049 0.23495 6 6 -23 5 1.68862 0.21009 3 -6 23 -5 1.38582 0.20713 6 6 23 5 0.98115 0.24267 3 -7 -23 -5 3.39156 0.28449 2 7 -23 5 3.83068 0.27728 3 7 -23 5 3.08785 0.42569 6 7 23 5 4.41646 0.36401 3 -7 23 -5 4.73259 0.39548 6 0 -24 -5 2.72282 0.22967 2 0 -24 5 2.52964 0.25867 6 0 -24 5 3.00615 0.30684 9 1 -24 5 7.40767 0.41965 9 1 -24 5 6.51578 0.38035 3 -1 -24 -5 6.64699 0.33247 2 1 -24 5 6.24603 0.35051 6 -1 -24 5 6.07107 0.39650 9 -1 -24 5 5.82588 0.34549 6 1 -24 -5 5.75903 0.31495 2 2 -24 5 7.02601 0.41131 9 2 -24 5 6.77947 0.35491 6 2 -24 5 6.87154 0.39582 3 -2 -24 -5 7.05562 0.34528 2 2 -24 -5 6.61754 0.32639 2 -2 -24 5 6.91727 0.35713 6 -2 -24 5 6.64664 0.38238 9 2 24 5 7.08705 0.44726 3 3 -24 5 1.87472 0.28480 9 3 -24 5 1.67741 0.24587 6 3 -24 5 1.72617 0.21508 3 -3 -24 -5 1.50770 0.20316 2 -3 -24 5 1.79068 0.33800 6 3 -24 -5 1.39931 0.18823 2 3 24 5 1.72741 0.33642 3 -3 -24 5 1.68807 0.23619 9 -4 -24 -5 15.0920 0.50523 2 4 -24 5 14.3242 0.53609 6 4 -24 5 14.9643 0.50491 3 4 -24 5 14.8336 0.58470 9 4 -24 -5 13.4501 0.46153 2 -4 -24 5 13.3687 0.55408 9 -4 24 -5 14.3574 0.50183 6 -5 -24 -5 68.5825 1.78934 2 5 -24 5 72.4717 2.03067 6 5 -24 5 79.9104 1.91830 3 5 24 5 71.1549 1.88584 3 -5 24 -5 73.3276 1.95552 6 -6 -24 -5 86.8119 2.14648 2 6 -24 5 91.8969 2.19536 3 0 -25 5 10.4567 0.51721 6 0 -25 -5 9.87539 0.38473 2 0 -25 5 9.55459 0.46749 9 1 -25 5 13.1471 0.67528 6 -1 -25 -5 12.3974 0.44178 2 1 -25 5 12.0225 0.52625 9 -1 -25 5 11.3810 0.43502 6 1 -25 -5 12.0766 0.44272 2 -1 -25 5 12.2214 0.51667 9 2 -25 5 9.14483 0.45372 9 2 -25 5 8.84028 0.50023 6 -2 -25 -5 8.32961 0.35374 2 2 -25 -5 7.44865 0.36779 2 -2 -25 5 8.90988 0.43994 9 3 -25 5 12.3691 0.51918 3 3 -25 5 13.1742 0.56550 9 3 -25 5 12.7835 0.47296 6 -3 -25 -5 12.8423 0.47364 2 -3 -25 5 11.8513 0.47699 9 -3 25 -5 11.9484 0.44464 6 4 -25 5 21.6867 0.78969 3 -4 -25 -5 20.1847 0.67411 2 4 -25 5 23.2039 0.82305 9 0 -26 5 0.50707 0.25345 9 -1 -26 -5 13.2994 0.55025 2 1 -26 5 14.5278 0.78618 9 -1 -26 5 13.3125 0.51513 9 2 -26 5 33.6128 0.98525 9 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.9288 _exptl_absorpt_correction_T_min 0.7697 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.54184 19.650 36.950 4.759 90.011 90.008 89.996 ) ; _shelx_hkl_checksum 20714 Fastmolwidget-version-0.5.1/tests/test-data/1979688_small.cif000066400000000000000000000742051516714232100236050ustar00rootroot00000000000000####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_cu_BruecknerJK_153F40_0m _database_code_depnum_ccdc_archive 'CCDC 1979688' loop_ _citation_id _citation_doi _citation_year 1 10.1021/acs.orglett.0c01078 2020 loop_ _audit_author_name _audit_author_address 'Daniel Kratzert' ;University of Freiburg Germany ; _audit_update_record ; 2020-01-23 deposited with the CCDC. 2020-04-19 downloaded from the CCDC. ; _publ_section_references ; Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _audit_contact_author_address ; Albert-Ludwigs-Universita\"t Freiburg Institut fu\"r Anorganische und Analytische Chemie Albertstra\&se 21 Freiburg i. Br. 79104 Germany ; _audit_contact_author_email daniel.kratzert@ac.uni-freiburg.de _audit_contact_author_name 'Dr. Daniel Kratzert' _audit_contact_author_phone +497612036156 _publ_contact_author_id_orcid https://orcid.org/0000-0003-0970-9780 _audit_creation_method ; FinalCif by Daniel Kratzert, Freiburg 2019, https://github.com/dkratzert/FinalCif ; _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C38.50 H40 O12.50' _chemical_formula_moiety ? _chemical_formula_weight 702.70 _chemical_melting_point ? _chemical_absolute_configuration ad _space_group_crystal_system orthorhombic _space_group_IT_number 18 _space_group_name_H-M_alt 'P 21 21 2' _space_group_name_Hall 'P 2 2ab' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' _cell_length_a 19.678(3) _cell_length_b 37.0229(9) _cell_length_c 4.7720(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3476.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 102(2) _cell_measurement_reflns_used 9624 _cell_measurement_theta_min 2.547 _cell_measurement_theta_max 78.8605 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_recrystallization_method 'The compund was crystallized fromhot methanol by cooling' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.343 _exptl_crystal_F_000 1484 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.040 _exptl_absorpt_coefficient_mu 0.838 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7697 _exptl_absorpt_correction_T_max 0.9288 _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 102(2) _diffrn_ambient_environment ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_radiation_probe x-ray _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 1.1 _diffrn_detector CPAD _diffrn_detector_type 'Bruker PHOTON III' _diffrn_detector_area_resol_mean 7.41 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Cu' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 51638 _diffrn_reflns_av_unetI/netI 0.0149 _diffrn_reflns_av_R_equivalents 0.0302 _diffrn_reflns_theta_min 2.387 _diffrn_reflns_theta_max 78.476 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -47 _diffrn_reflns_limit_k_max 46 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_limit_l_max 5 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 7338 _reflns_number_gt 7290 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.708 _reflns_Friedel_fraction_max 0.978 _reflns_Friedel_fraction_full 1.000 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker BIS V6.2.12/2019-08-12' _computing_cell_refinement 'SAINT V8.40A' _computing_data_reduction 'SAINT V8.40A' _computing_structure_solution 'SHELXT - CRYSTAL STRUCTURE SOLUTION - VERSION 2014/5' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; The methanol molecule is disordered around a special position and thus half occupied. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+1.7310P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7338 _refine_ls_number_parameters 479 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0368 _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_ref 0.0919 _refine_ls_wR_factor_gt 0.0917 _refine_ls_goodness_of_fit_ref 1.198 _refine_ls_restrained_S_all 1.199 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.262 _refine_diff_density_min -0.209 _refine_diff_density_rms 0.044 _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_Flack 0.04(2) _refine_ls_abs_structure_details ; Flack x determined using 2955 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.00232(11) 0.37061(7) 0.3615(5) 0.0240(5) Uani 1 1 d . . . . . H1 H -0.004416 0.382450 0.547826 0.029 Uiso 1 1 calc R U . . . O1 O 0.02619(8) 0.39536(5) 0.1512(4) 0.0239(4) Uani 1 1 d . . . . . C2 C 0.04929(11) 0.33785(7) 0.3773(5) 0.0222(5) Uani 1 1 d . . . . . H2 H 0.041865 0.324706 0.557764 0.027 Uiso 1 1 calc R U . . . O2 O -0.06534(10) 0.30877(7) -0.1251(5) 0.0444(5) Uani 1 1 d . . . . . C3 C 0.12367(11) 0.34684(6) 0.3437(5) 0.0188(4) Uani 1 1 d . . . . . O3 O 0.02748(9) 0.31504(5) 0.1395(4) 0.0280(4) Uani 1 1 d . . . . . C4 C 0.17159(12) 0.31982(6) 0.3825(5) 0.0191(4) Uani 1 1 d . . . . . O4 O 0.14805(8) 0.28609(4) 0.4503(4) 0.0215(3) Uani 1 1 d . . . . . O5 O 0.27337(9) 0.26484(4) 0.3552(5) 0.0296(4) Uani 1 1 d . . . . . C5 C 0.24236(11) 0.32684(6) 0.3402(5) 0.0191(4) Uani 1 1 d . . . . . O6 O 0.23152(8) 0.42552(4) 0.1932(3) 0.0192(3) Uani 1 1 d . . . . . C6 C 0.29485(12) 0.29983(6) 0.3375(6) 0.0235(5) Uani 1 1 d . . . . . O7 O 0.73086(9) 0.47914(4) 0.6156(4) 0.0278(4) Uani 1 1 d . . . . . C7 C 0.36205(12) 0.30935(6) 0.3087(6) 0.0246(5) Uani 1 1 d . . . . . H7 H 0.395856 0.291035 0.307928 0.030 Uiso 1 1 calc R U . . . O8 O 0.89175(9) 0.42106(5) 0.7874(4) 0.0336(4) Uani 1 1 d . . . . . C8 C 0.38186(12) 0.34604(6) 0.2800(6) 0.0222(5) Uani 1 1 d . . . . . O9 O 0.80099(8) 0.40908(4) 0.5219(4) 0.0222(4) Uani 1 1 d . . . . . C9 C 0.33258(11) 0.37240(6) 0.2656(5) 0.0199(4) Uani 1 1 d . . . . . H9 H 0.345488 0.396914 0.240601 0.024 Uiso 1 1 calc R U . . . O10 O 0.71633(8) 0.36267(4) 0.1160(4) 0.0267(4) Uani 1 1 d . . . . . C10 C 0.26263(12) 0.36330(6) 0.2877(5) 0.0195(4) Uani 1 1 d . . . . . O11 O 0.61510(9) 0.31944(5) -0.0335(4) 0.0284(4) Uani 1 1 d . . . . . C11 C 0.21156(11) 0.39014(6) 0.2511(5) 0.0180(4) Uani 1 1 d . . . . . O12 O 0.52253(8) 0.45508(4) 0.5609(3) 0.0189(3) Uani 1 1 d . . . . . C12 C 0.14374(12) 0.38230(6) 0.2726(5) 0.0194(4) Uani 1 1 d . . . . . C13 C 0.09056(11) 0.41131(6) 0.2202(5) 0.0202(5) Uani 1 1 d . . . . . H13 H 0.105712 0.425160 0.051506 0.024 Uiso 1 1 calc R U . . . C14 C -0.06280(13) 0.35437(8) 0.2459(6) 0.0323(6) Uani 1 1 d . . . . . H14A H -0.092167 0.345114 0.398248 0.039 Uiso 1 1 calc R U . . . H14B H -0.088559 0.372267 0.134159 0.039 Uiso 1 1 calc R U . . . C15 C -0.03688(13) 0.32419(8) 0.0651(6) 0.0319(6) Uani 1 1 d . . . . . C16 C 0.16202(14) 0.27563(7) 0.7376(6) 0.0278(5) Uani 1 1 d . . . . . H16A H 0.157773 0.249358 0.755926 0.042 Uiso 1 1 calc R U . . . H16B H 0.129459 0.287461 0.862909 0.042 Uiso 1 1 calc R U . . . H16C H 0.208276 0.282987 0.787893 0.042 Uiso 1 1 calc R U . . . C17 C 0.32322(15) 0.23737(6) 0.3063(8) 0.0377(7) Uani 1 1 d . . . . . H17A H 0.300883 0.213739 0.298159 0.057 Uiso 1 1 calc R U . . . H17B H 0.356507 0.237497 0.459030 0.057 Uiso 1 1 calc R U . . . H17C H 0.346375 0.242092 0.128199 0.057 Uiso 1 1 calc R U . . . C18 C 0.24752(12) 0.43131(7) -0.0987(5) 0.0240(5) Uani 1 1 d . . . . . H18A H 0.252400 0.457250 -0.134199 0.036 Uiso 1 1 calc R U . . . H18B H 0.210834 0.421604 -0.215474 0.036 Uiso 1 1 calc R U . . . H18C H 0.290174 0.418994 -0.144651 0.036 Uiso 1 1 calc R U . . . C19 C 0.08325(14) 0.43854(7) 0.4585(6) 0.0286(5) Uani 1 1 d . . . . . H19A H 0.126943 0.450553 0.490553 0.043 Uiso 1 1 calc R U . . . H19B H 0.069194 0.425955 0.629616 0.043 Uiso 1 1 calc R U . . . H19C H 0.048924 0.456593 0.408303 0.043 Uiso 1 1 calc R U . . . C20 C 0.77127(12) 0.46820(7) 0.3822(6) 0.0275(5) Uani 1 1 d . . . . . H20 H 0.764914 0.484217 0.215471 0.033 Uiso 1 1 calc R U . . . C21 C 0.75888(11) 0.42840(6) 0.3143(5) 0.0214(5) Uani 1 1 d . . . . . H21 H 0.775876 0.423023 0.121291 0.026 Uiso 1 1 calc R U . . . C22 C 0.68592(11) 0.41693(6) 0.3385(5) 0.0192(4) Uani 1 1 d . . . . . C23 C 0.66612(11) 0.38373(6) 0.2329(5) 0.0203(5) Uani 1 1 d . . . . . C24 C 0.59663(11) 0.37266(6) 0.2381(5) 0.0193(4) Uani 1 1 d . . . . . C25 C 0.56976(12) 0.34054(6) 0.1056(6) 0.0223(5) Uani 1 1 d . . . . . C26 C 0.50150(12) 0.33263(6) 0.1204(6) 0.0238(5) Uani 1 1 d . . . . . H26 H 0.484940 0.311299 0.033398 0.029 Uiso 1 1 calc R U . . . C27 C 0.45523(11) 0.35571(6) 0.2630(5) 0.0210(5) Uani 1 1 d . . . . . C28 C 0.47865(11) 0.38691(6) 0.3818(5) 0.0195(4) Uani 1 1 d . . . . . H28 H 0.447679 0.402561 0.474499 0.023 Uiso 1 1 calc R U . . . C29 C 0.54863(11) 0.39632(6) 0.3689(5) 0.0172(4) Uani 1 1 d . . . . . C30 C 0.57071(11) 0.43045(6) 0.4717(5) 0.0178(4) Uani 1 1 d . . . . . C31 C 0.63779(11) 0.44097(6) 0.4568(5) 0.0179(4) Uani 1 1 d . . . . . C32 C 0.65905(11) 0.47805(6) 0.5607(5) 0.0212(5) Uani 1 1 d . . . . . H32 H 0.635558 0.482025 0.743976 0.025 Uiso 1 1 calc R U . . . C33 C 0.84430(13) 0.46775(7) 0.4856(8) 0.0366(7) Uani 1 1 d . . . . . H33A H 0.876675 0.470540 0.328242 0.044 Uiso 1 1 calc R U . . . H33B H 0.852403 0.487182 0.624163 0.044 Uiso 1 1 calc R U . . . C34 C 0.85057(11) 0.43104(6) 0.6186(5) 0.0226(5) Uani 1 1 d . . . . . C35 C 0.74027(13) 0.33415(7) 0.2969(7) 0.0340(6) Uani 1 1 d . . . . . H35A H 0.777024 0.320965 0.203420 0.051 Uiso 1 1 calc R U . . . H35B H 0.702804 0.317537 0.337910 0.051 Uiso 1 1 calc R U . . . H35C H 0.757238 0.344594 0.472124 0.051 Uiso 1 1 calc R U . . . C36 C 0.58889(14) 0.28982(7) -0.1954(6) 0.0308(6) Uani 1 1 d . . . . . H36A H 0.626565 0.277149 -0.286890 0.046 Uiso 1 1 calc R U . . . H36B H 0.557544 0.299040 -0.338024 0.046 Uiso 1 1 calc R U . . . H36C H 0.564690 0.273068 -0.071573 0.046 Uiso 1 1 calc R U . . . C37 C 0.50029(14) 0.45070(7) 0.8456(6) 0.0291(5) Uani 1 1 d . . . . . H37A H 0.460892 0.466274 0.880081 0.044 Uiso 1 1 calc R U . . . H37B H 0.537214 0.457407 0.973257 0.044 Uiso 1 1 calc R U . . . H37C H 0.487593 0.425446 0.877807 0.044 Uiso 1 1 calc R U . . . C38 C 0.63748(12) 0.50904(6) 0.3660(6) 0.0242(5) Uani 1 1 d . . . . . H38A H 0.587772 0.510127 0.356932 0.036 Uiso 1 1 calc R U . . . H38B H 0.655813 0.504821 0.177915 0.036 Uiso 1 1 calc R U . . . H38C H 0.655101 0.531940 0.439052 0.036 Uiso 1 1 calc R U . . . O13 O 0.9588(2) 0.48086(11) 1.0443(9) 0.0337(9) Uani 0.5 1 d . . P A -1 H13A H 0.955437 0.460236 0.972254 0.051 Uiso 0.5 1 calc R U P A -1 C39 C 1.0123(4) 0.5002(5) 0.9115(11) 0.030(2) Uani 0.5 1 d . . P A -1 H39A H 1.012625 0.525207 0.978836 0.045 Uiso 0.5 1 calc R U P A -1 H39B H 1.005378 0.499988 0.708113 0.045 Uiso 0.5 1 calc R U P A -1 H39C H 1.055913 0.488733 0.955932 0.045 Uiso 0.5 1 calc R U P A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0161(10) 0.0356(13) 0.0203(12) 0.0055(11) 0.0005(9) 0.0005(9) O1 0.0166(7) 0.0350(9) 0.0203(8) 0.0066(7) -0.0039(7) -0.0026(7) C2 0.0195(11) 0.0289(12) 0.0182(12) 0.0003(10) -0.0007(9) -0.0052(9) O2 0.0321(10) 0.0665(14) 0.0345(11) 0.0009(11) -0.0097(9) -0.0267(10) C3 0.0165(10) 0.0243(11) 0.0156(10) -0.0011(9) -0.0004(8) -0.0027(8) O3 0.0214(8) 0.0369(9) 0.0256(9) -0.0035(8) -0.0015(7) -0.0121(7) C4 0.0219(11) 0.0178(10) 0.0178(11) -0.0032(9) -0.0010(9) -0.0039(8) O4 0.0233(8) 0.0189(7) 0.0223(8) 0.0013(7) -0.0002(7) -0.0074(6) O5 0.0248(8) 0.0133(7) 0.0506(12) 0.0006(8) 0.0049(9) -0.0018(6) C5 0.0185(10) 0.0175(10) 0.0214(11) -0.0015(9) -0.0016(9) -0.0030(8) O6 0.0222(7) 0.0162(7) 0.0192(8) 0.0020(6) -0.0015(7) -0.0015(6) C6 0.0251(12) 0.0148(10) 0.0305(13) 0.0006(9) 0.0007(10) -0.0016(9) O7 0.0230(8) 0.0212(8) 0.0391(11) -0.0012(8) -0.0116(8) -0.0036(6) C7 0.0188(11) 0.0171(10) 0.0380(14) 0.0037(10) -0.0012(10) 0.0020(8) O8 0.0233(8) 0.0413(10) 0.0362(11) 0.0092(9) -0.0081(8) -0.0050(8) C8 0.0181(10) 0.0190(10) 0.0296(13) 0.0005(10) -0.0021(9) -0.0029(8) O9 0.0164(7) 0.0214(8) 0.0288(9) 0.0029(7) -0.0023(7) -0.0008(6) C9 0.0183(10) 0.0159(9) 0.0255(12) 0.0012(9) -0.0025(9) -0.0025(8) O10 0.0183(8) 0.0249(8) 0.0368(10) -0.0033(8) 0.0025(7) 0.0034(6) C10 0.0200(10) 0.0180(10) 0.0203(11) 0.0004(8) -0.0023(9) -0.0015(8) O11 0.0216(8) 0.0238(8) 0.0398(11) -0.0114(8) -0.0011(8) 0.0013(7) C11 0.0200(10) 0.0163(9) 0.0177(11) 0.0008(8) -0.0028(9) -0.0002(8) O12 0.0197(7) 0.0198(7) 0.0172(8) 0.0006(6) -0.0003(6) 0.0029(6) C12 0.0205(10) 0.0241(11) 0.0136(10) 0.0000(8) -0.0032(9) 0.0007(9) C13 0.0159(10) 0.0262(11) 0.0185(11) 0.0029(9) -0.0033(9) 0.0002(9) C14 0.0172(11) 0.0509(16) 0.0288(14) 0.0128(13) -0.0036(10) -0.0073(11) C15 0.0203(11) 0.0495(16) 0.0260(14) 0.0078(12) 0.0005(10) -0.0170(11) C16 0.0382(14) 0.0212(11) 0.0242(13) 0.0016(10) -0.0002(11) -0.0024(10) C17 0.0344(14) 0.0148(10) 0.064(2) 0.0017(13) 0.0082(14) -0.0003(10) C18 0.0247(11) 0.0255(11) 0.0219(12) 0.0049(9) -0.0007(9) -0.0026(9) C19 0.0303(12) 0.0326(13) 0.0228(13) -0.0014(10) -0.0054(11) 0.0114(10) C20 0.0182(11) 0.0229(11) 0.0415(15) 0.0117(11) -0.0036(11) -0.0053(9) C21 0.0191(10) 0.0234(11) 0.0218(12) 0.0041(9) -0.0012(9) -0.0020(9) C22 0.0181(10) 0.0211(10) 0.0185(11) 0.0050(9) -0.0013(9) -0.0028(8) C23 0.0195(11) 0.0212(10) 0.0203(11) 0.0016(9) 0.0010(9) 0.0011(8) C24 0.0181(10) 0.0163(10) 0.0234(12) 0.0026(9) -0.0034(9) 0.0011(8) C25 0.0206(11) 0.0188(10) 0.0276(13) -0.0001(9) -0.0020(10) 0.0024(8) C26 0.0223(11) 0.0165(10) 0.0326(14) -0.0013(10) -0.0051(10) -0.0013(8) C27 0.0159(10) 0.0189(10) 0.0281(12) 0.0042(9) -0.0028(9) 0.0000(8) C28 0.0159(10) 0.0186(10) 0.0241(12) 0.0038(9) -0.0011(9) 0.0017(8) C29 0.0159(10) 0.0158(9) 0.0200(11) 0.0045(9) -0.0025(9) 0.0008(8) C30 0.0179(10) 0.0179(10) 0.0175(11) 0.0021(9) -0.0029(9) 0.0021(8) C31 0.0194(10) 0.0175(10) 0.0168(11) 0.0025(8) -0.0038(9) -0.0013(8) C32 0.0184(10) 0.0204(10) 0.0247(12) -0.0009(9) -0.0053(9) -0.0014(8) C33 0.0218(12) 0.0248(12) 0.063(2) 0.0118(13) -0.0097(13) -0.0063(10) C34 0.0137(10) 0.0276(11) 0.0264(12) 0.0005(10) 0.0019(9) -0.0034(9) C35 0.0235(12) 0.0231(11) 0.0555(19) -0.0042(12) -0.0076(13) 0.0061(9) C36 0.0334(13) 0.0249(12) 0.0340(15) -0.0078(11) -0.0063(12) 0.0046(10) C37 0.0320(13) 0.0376(14) 0.0177(12) -0.0011(11) 0.0008(10) 0.0055(11) C38 0.0242(11) 0.0177(10) 0.0306(13) -0.0003(10) -0.0031(10) -0.0004(9) O13 0.0270(18) 0.036(2) 0.039(2) -0.0079(19) 0.0059(18) -0.0034(16) C39 0.037(7) 0.032(2) 0.022(2) -0.001(3) 0.000(2) 0.000(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.438(3) . ? C1 C14 1.519(3) . ? C1 C2 1.527(3) . ? C1 H1 1.0000 . ? O1 C13 1.436(3) . ? C2 O3 1.478(3) . ? C2 C3 1.510(3) . ? C2 H2 1.0000 . ? O2 C15 1.210(4) . ? C3 C4 1.387(3) . ? C3 C12 1.412(3) . ? O3 C15 1.358(3) . ? C4 O4 1.371(3) . ? C4 C5 1.431(3) . ? O4 C16 1.451(3) . ? O5 C6 1.365(3) . ? O5 C17 1.432(3) . ? C5 C10 1.430(3) . ? C5 C6 1.438(3) . ? O6 C11 1.395(3) . ? O6 C18 1.444(3) . ? C6 C7 1.376(3) . ? O7 C20 1.427(3) . ? O7 C32 1.438(3) . ? C7 C8 1.419(3) . ? C7 H7 0.9500 . ? O8 C34 1.201(3) . ? C8 C9 1.378(3) . ? C8 C27 1.490(3) . ? O9 C34 1.351(3) . ? O9 C21 1.476(3) . ? C9 C10 1.421(3) . ? C9 H9 0.9500 . ? O10 C23 1.377(3) . ? O10 C35 1.443(3) . ? C10 C11 1.424(3) . ? O11 C25 1.359(3) . ? O11 C36 1.437(3) . ? C11 C12 1.370(3) . ? O12 C30 1.382(3) . ? O12 C37 1.437(3) . ? C12 C13 1.520(3) . ? C13 C19 1.526(3) . ? C13 H13 1.0000 . ? C14 C15 1.501(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C33 1.520(3) . ? C20 C21 1.528(3) . ? C20 H20 1.0000 . ? C21 C22 1.502(3) . ? C21 H21 1.0000 . ? C22 C23 1.384(3) . ? C22 C31 1.417(3) . ? C23 C24 1.428(3) . ? C24 C29 1.431(3) . ? C24 C25 1.447(3) . ? C25 C26 1.377(3) . ? C26 C27 1.422(3) . ? C26 H26 0.9500 . ? C27 C28 1.367(3) . ? C28 C29 1.422(3) . ? C28 H28 0.9500 . ? C29 C30 1.424(3) . ? C30 C31 1.378(3) . ? C31 C32 1.518(3) . ? C32 C38 1.536(3) . ? C32 H32 1.0000 . ? C33 C34 1.505(3) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? O13 C39 1.423(11) . ? O13 H13A 0.8400 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 C14 105.9(2) . . ? O1 C1 C2 110.05(19) . . ? C14 C1 C2 102.4(2) . . ? O1 C1 H1 112.6 . . ? C14 C1 H1 112.6 . . ? C2 C1 H1 112.6 . . ? C13 O1 C1 112.98(18) . . ? O3 C2 C3 109.02(19) . . ? O3 C2 C1 103.91(19) . . ? C3 C2 C1 114.0(2) . . ? O3 C2 H2 109.9 . . ? C3 C2 H2 109.9 . . ? C1 C2 H2 109.9 . . ? C4 C3 C12 120.8(2) . . ? C4 C3 C2 119.1(2) . . ? C12 C3 C2 120.1(2) . . ? C15 O3 C2 109.2(2) . . ? O4 C4 C3 117.3(2) . . ? O4 C4 C5 121.8(2) . . ? C3 C4 C5 120.8(2) . . ? C4 O4 C16 113.73(18) . . ? C6 O5 C17 116.85(19) . . ? C10 C5 C4 117.9(2) . . ? C10 C5 C6 117.0(2) . . ? C4 C5 C6 125.0(2) . . ? C11 O6 C18 113.07(18) . . ? O5 C6 C7 123.2(2) . . ? O5 C6 C5 115.9(2) . . ? C7 C6 C5 120.9(2) . . ? C20 O7 C32 113.43(19) . . ? C6 C7 C8 121.3(2) . . ? C6 C7 H7 119.4 . . ? C8 C7 H7 119.4 . . ? C9 C8 C7 119.3(2) . . ? C9 C8 C27 120.6(2) . . ? C7 C8 C27 120.1(2) . . ? C34 O9 C21 110.05(17) . . ? C8 C9 C10 120.7(2) . . ? C8 C9 H9 119.7 . . ? C10 C9 H9 119.7 . . ? C23 O10 C35 114.0(2) . . ? C9 C10 C11 120.6(2) . . ? C9 C10 C5 120.5(2) . . ? C11 C10 C5 118.9(2) . . ? C25 O11 C36 117.75(19) . . ? C12 C11 O6 119.2(2) . . ? C12 C11 C10 122.0(2) . . ? O6 C11 C10 118.74(19) . . ? C30 O12 C37 115.20(18) . . ? C11 C12 C3 119.2(2) . . ? C11 C12 C13 120.6(2) . . ? C3 C12 C13 120.3(2) . . ? O1 C13 C12 110.75(19) . . ? O1 C13 C19 111.1(2) . . ? C12 C13 C19 114.15(19) . . ? O1 C13 H13 106.8 . . ? C12 C13 H13 106.8 . . ? C19 C13 H13 106.8 . . ? C15 C14 C1 102.5(2) . . ? C15 C14 H14A 111.3 . . ? C1 C14 H14A 111.3 . . ? C15 C14 H14B 111.3 . . ? C1 C14 H14B 111.3 . . ? H14A C14 H14B 109.2 . . ? O2 C15 O3 120.7(3) . . ? O2 C15 C14 128.7(3) . . ? O3 C15 C14 110.6(2) . . ? O4 C16 H16A 109.5 . . ? O4 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? O4 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O5 C17 H17A 109.5 . . ? O5 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? O5 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O6 C18 H18A 109.5 . . ? O6 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? O6 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C13 C19 H19A 109.5 . . ? C13 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C13 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O7 C20 C33 106.1(2) . . ? O7 C20 C21 110.49(19) . . ? C33 C20 C21 102.07(19) . . ? O7 C20 H20 112.5 . . ? C33 C20 H20 112.5 . . ? C21 C20 H20 112.5 . . ? O9 C21 C22 110.36(18) . . ? O9 C21 C20 103.62(18) . . ? C22 C21 C20 114.1(2) . . ? O9 C21 H21 109.5 . . ? C22 C21 H21 109.5 . . ? C20 C21 H21 109.5 . . ? C23 C22 C31 121.0(2) . . ? C23 C22 C21 119.5(2) . . ? C31 C22 C21 119.5(2) . . ? O10 C23 C22 116.6(2) . . ? O10 C23 C24 122.1(2) . . ? C22 C23 C24 121.2(2) . . ? C23 C24 C29 117.6(2) . . ? C23 C24 C25 125.3(2) . . ? C29 C24 C25 116.9(2) . . ? O11 C25 C26 122.9(2) . . ? O11 C25 C24 116.5(2) . . ? C26 C25 C24 120.6(2) . . ? C25 C26 C27 121.4(2) . . ? C25 C26 H26 119.3 . . ? C27 C26 H26 119.3 . . ? C28 C27 C26 119.4(2) . . ? C28 C27 C8 120.5(2) . . ? C26 C27 C8 120.1(2) . . ? C27 C28 C29 121.0(2) . . ? C27 C28 H28 119.5 . . ? C29 C28 H28 119.5 . . ? C28 C29 C30 119.9(2) . . ? C28 C29 C24 120.5(2) . . ? C30 C29 C24 119.48(19) . . ? C31 C30 O12 119.1(2) . . ? C31 C30 C29 121.7(2) . . ? O12 C30 C29 118.83(19) . . ? C30 C31 C22 118.9(2) . . ? C30 C31 C32 120.2(2) . . ? C22 C31 C32 120.9(2) . . ? O7 C32 C31 110.83(18) . . ? O7 C32 C38 111.15(19) . . ? C31 C32 C38 113.68(19) . . ? O7 C32 H32 106.9 . . ? C31 C32 H32 106.9 . . ? C38 C32 H32 106.9 . . ? C34 C33 C20 102.96(19) . . ? C34 C33 H33A 111.2 . . ? C20 C33 H33A 111.2 . . ? C34 C33 H33B 111.2 . . ? C20 C33 H33B 111.2 . . ? H33A C33 H33B 109.1 . . ? O8 C34 O9 122.1(2) . . ? O8 C34 C33 128.0(2) . . ? O9 C34 C33 109.9(2) . . ? O10 C35 H35A 109.5 . . ? O10 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? O10 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? O11 C36 H36A 109.5 . . ? O11 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? O11 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O12 C37 H37A 109.5 . . ? O12 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? O12 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C32 C38 H38A 109.5 . . ? C32 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C32 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C39 O13 H13A 109.5 . . ? O13 C39 H39A 109.5 . . ? O13 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? O13 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C14 C1 O1 C13 -175.9(2) . . . . ? C2 C1 O1 C13 -66.0(3) . . . . ? O1 C1 C2 O3 -80.0(2) . . . . ? C14 C1 C2 O3 32.3(2) . . . . ? O1 C1 C2 C3 38.6(3) . . . . ? C14 C1 C2 C3 150.9(2) . . . . ? O3 C2 C3 C4 -70.9(3) . . . . ? C1 C2 C3 C4 173.5(2) . . . . ? O3 C2 C3 C12 108.9(2) . . . . ? C1 C2 C3 C12 -6.7(3) . . . . ? C3 C2 O3 C15 -143.1(2) . . . . ? C1 C2 O3 C15 -21.2(2) . . . . ? C12 C3 C4 O4 -179.8(2) . . . . ? C2 C3 C4 O4 -0.1(3) . . . . ? C12 C3 C4 C5 -2.6(4) . . . . ? C2 C3 C4 C5 177.2(2) . . . . ? C3 C4 O4 C16 -108.9(2) . . . . ? C5 C4 O4 C16 73.9(3) . . . . ? O4 C4 C5 C10 -176.1(2) . . . . ? C3 C4 C5 C10 6.8(3) . . . . ? O4 C4 C5 C6 6.0(4) . . . . ? C3 C4 C5 C6 -171.1(2) . . . . ? C17 O5 C6 C7 -7.9(4) . . . . ? C17 O5 C6 C5 169.9(3) . . . . ? C10 C5 C6 O5 -172.6(2) . . . . ? C4 C5 C6 O5 5.3(4) . . . . ? C10 C5 C6 C7 5.2(4) . . . . ? C4 C5 C6 C7 -176.8(3) . . . . ? O5 C6 C7 C8 177.5(3) . . . . ? C5 C6 C7 C8 -0.2(4) . . . . ? C6 C7 C8 C9 -3.6(4) . . . . ? C6 C7 C8 C27 177.1(3) . . . . ? C7 C8 C9 C10 1.9(4) . . . . ? C27 C8 C9 C10 -178.7(2) . . . . ? C8 C9 C10 C11 -175.1(2) . . . . ? C8 C9 C10 C5 3.3(4) . . . . ? C4 C5 C10 C9 175.1(2) . . . . ? C6 C5 C10 C9 -6.8(3) . . . . ? C4 C5 C10 C11 -6.4(3) . . . . ? C6 C5 C10 C11 171.7(2) . . . . ? C18 O6 C11 C12 -98.9(2) . . . . ? C18 O6 C11 C10 81.4(3) . . . . ? C9 C10 C11 C12 -179.6(2) . . . . ? C5 C10 C11 C12 1.9(4) . . . . ? C9 C10 C11 O6 0.0(3) . . . . ? C5 C10 C11 O6 -178.5(2) . . . . ? O6 C11 C12 C3 -177.2(2) . . . . ? C10 C11 C12 C3 2.5(4) . . . . ? O6 C11 C12 C13 2.9(3) . . . . ? C10 C11 C12 C13 -177.4(2) . . . . ? C4 C3 C12 C11 -2.2(3) . . . . ? C2 C3 C12 C11 178.1(2) . . . . ? C4 C3 C12 C13 177.8(2) . . . . ? C2 C3 C12 C13 -2.0(3) . . . . ? C1 O1 C13 C12 56.3(2) . . . . ? C1 O1 C13 C19 -71.7(2) . . . . ? C11 C12 C13 O1 158.6(2) . . . . ? C3 C12 C13 O1 -21.3(3) . . . . ? C11 C12 C13 C19 -75.2(3) . . . . ? C3 C12 C13 C19 104.9(3) . . . . ? O1 C1 C14 C15 84.1(2) . . . . ? C2 C1 C14 C15 -31.2(3) . . . . ? C2 O3 C15 O2 -179.6(2) . . . . ? C2 O3 C15 C14 0.8(3) . . . . ? C1 C14 C15 O2 -159.6(3) . . . . ? C1 C14 C15 O3 19.9(3) . . . . ? C32 O7 C20 C33 -174.99(18) . . . . ? C32 O7 C20 C21 -65.1(2) . . . . ? C34 O9 C21 C22 -144.3(2) . . . . ? C34 O9 C21 C20 -21.7(2) . . . . ? O7 C20 C21 O9 -80.1(2) . . . . ? C33 C20 C21 O9 32.3(3) . . . . ? O7 C20 C21 C22 39.9(3) . . . . ? C33 C20 C21 C22 152.4(2) . . . . ? O9 C21 C22 C23 -75.8(3) . . . . ? C20 C21 C22 C23 167.9(2) . . . . ? O9 C21 C22 C31 107.2(2) . . . . ? C20 C21 C22 C31 -9.1(3) . . . . ? C35 O10 C23 C22 101.2(2) . . . . ? C35 O10 C23 C24 -80.8(3) . . . . ? C31 C22 C23 O10 178.4(2) . . . . ? C21 C22 C23 O10 1.5(3) . . . . ? C31 C22 C23 C24 0.4(4) . . . . ? C21 C22 C23 C24 -176.6(2) . . . . ? O10 C23 C24 C29 179.0(2) . . . . ? C22 C23 C24 C29 -3.1(3) . . . . ? O10 C23 C24 C25 -5.3(4) . . . . ? C22 C23 C24 C25 172.6(2) . . . . ? C36 O11 C25 C26 6.6(4) . . . . ? C36 O11 C25 C24 -172.6(2) . . . . ? C23 C24 C25 O11 0.2(4) . . . . ? C29 C24 C25 O11 175.9(2) . . . . ? C23 C24 C25 C26 -179.1(2) . . . . ? C29 C24 C25 C26 -3.4(3) . . . . ? O11 C25 C26 C27 -178.7(2) . . . . ? C24 C25 C26 C27 0.5(4) . . . . ? C25 C26 C27 C28 1.8(4) . . . . ? C25 C26 C27 C8 -178.8(2) . . . . ? C9 C8 C27 C28 36.1(4) . . . . ? C7 C8 C27 C28 -144.5(3) . . . . ? C9 C8 C27 C26 -143.3(3) . . . . ? C7 C8 C27 C26 36.1(4) . . . . ? C26 C27 C28 C29 -1.0(4) . . . . ? C8 C27 C28 C29 179.5(2) . . . . ? C27 C28 C29 C30 174.3(2) . . . . ? C27 C28 C29 C24 -1.9(4) . . . . ? C23 C24 C29 C28 -179.9(2) . . . . ? C25 C24 C29 C28 4.1(3) . . . . ? C23 C24 C29 C30 3.9(3) . . . . ? C25 C24 C29 C30 -172.2(2) . . . . ? C37 O12 C30 C31 -102.1(2) . . . . ? C37 O12 C30 C29 84.8(3) . . . . ? C28 C29 C30 C31 -178.4(2) . . . . ? C24 C29 C30 C31 -2.1(3) . . . . ? C28 C29 C30 O12 -5.4(3) . . . . ? C24 C29 C30 O12 170.9(2) . . . . ? O12 C30 C31 C22 -173.6(2) . . . . ? C29 C30 C31 C22 -0.6(3) . . . . ? O12 C30 C31 C32 5.2(3) . . . . ? C29 C30 C31 C32 178.2(2) . . . . ? C23 C22 C31 C30 1.5(3) . . . . ? C21 C22 C31 C30 178.5(2) . . . . ? C23 C22 C31 C32 -177.3(2) . . . . ? C21 C22 C31 C32 -0.3(3) . . . . ? C20 O7 C32 C31 54.4(3) . . . . ? C20 O7 C32 C38 -73.0(2) . . . . ? C30 C31 C32 O7 160.4(2) . . . . ? C22 C31 C32 O7 -20.8(3) . . . . ? C30 C31 C32 C38 -73.5(3) . . . . ? C22 C31 C32 C38 105.2(2) . . . . ? O7 C20 C33 C34 84.5(3) . . . . ? C21 C20 C33 C34 -31.2(3) . . . . ? C21 O9 C34 O8 -179.1(2) . . . . ? C21 O9 C34 C33 1.4(3) . . . . ? C20 C33 C34 O8 -160.0(3) . . . . ? C20 C33 C34 O9 19.6(3) . . . . ? Fastmolwidget-version-0.5.1/tests/test-data/multi.cif000066400000000000000000002161531516714232100226700ustar00rootroot00000000000000#------------------------------------------------------------------------------ #$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176428 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000006.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000006 loop_ _publ_author_name 'Armel Le Bail' _publ_contact_author_address ; Laboratoire des Fluorures - UPRES-A 6010 Facult\'e des Sciences, Universit\'e du Maine, Avenue Olivier-Messiaen, 72085 LE MANS Cedex 9, FRANCE ; _publ_contact_author_name 'Le Bail, Armel' _journal_name_full 'Personal Communication to COD' _chemical_formula_sum 'C22 H25 Cl N2 O8' _chemical_formula_weight 480.89 _chemical_name_common 'tetracycline hydrochloride' _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.9300(9) _cell_length_b 12.7162(11) _cell_length_c 15.7085(13) _cell_measurement_reflns_used 6452 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 29.20 _cell_measurement_theta_min 2.51 _cell_volume 2183.3(3) _computing_cell_refinement 'local programs' _computing_data_collection 'Siemens SMART' _computing_data_reduction 'Siemens SAINT' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'SHELXTL and local programs' _computing_structure_refinement 'Siemens SHELXTL' _computing_structure_solution 'Siemens SHELXTL' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.915 _diffrn_measured_fraction_theta_max 0.807 _diffrn_measurement_device_type 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_radiation_monochromator 'silicon 111' _diffrn_radiation_source 'Daresbury SRS station 9.8' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.6883 _diffrn_reflns_av_R_equivalents 0.0468 _diffrn_reflns_av_sigmaI/netI 0.0794 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 8955 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 29.26 _diffrn_reflns_theta_min 2.20 _diffrn_standards_decay_% 15 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.228 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.463 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1008 _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.572 _refine_diff_density_min -0.240 _refine_diff_density_rms 0.064 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.02(8) _refine_ls_extinction_coef 0.0038(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.969 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 399 _refine_ls_number_reflns 4915 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.969 _refine_ls_R_factor_all 0.0633 _refine_ls_R_factor_gt 0.0502 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1116 _refine_ls_wR_factor_ref 0.1161 _reflns_number_gt 3937 _reflns_number_total 4915 _reflns_threshold_expression >2sigma(I) _cod_original_sg_symbol_H-M P2(1)2(1)2(1) _cod_database_code 1000006 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.92963(7) 0.41939(6) -0.00197(4) 0.01949(17) Uani 1 1 d . . . O1 O 0.0086(3) 0.3656(3) 0.43967(14) 0.0392(7) Uani 1 1 d . . . H1 H 0.039(4) 0.433(4) 0.435(2) 0.047(13) Uiso 1 1 d . . . O6 O 0.1453(2) 0.46012(16) 0.12979(12) 0.0194(5) Uani 1 1 d . . . H6 H 0.086(4) 0.449(3) 0.088(2) 0.045(12) Uiso 1 1 d . . . O11 O 0.7514(2) 0.64335(19) 0.07408(14) 0.0268(5) Uani 1 1 d . . . O13 O 0.3634(2) 0.71743(18) 0.18883(13) 0.0250(5) Uani 1 1 d . . . O14 O 0.5800(2) 0.60174(18) 0.29547(12) 0.0212(5) Uani 1 1 d . . . H14 H 0.565(4) 0.614(3) 0.338(2) 0.033(11) Uiso 1 1 d . . . O15 O 0.3506(2) 0.60822(17) 0.35612(12) 0.0198(5) Uani 1 1 d . . . H15 H 0.283(4) 0.580(4) 0.385(2) 0.045(12) Uiso 1 1 d . . . O17 O 0.1647(2) 0.50211(18) 0.38835(12) 0.0234(5) Uani 1 1 d . . . O19 O 0.6623(3) 0.81863(18) 0.04211(13) 0.0269(6) Uani 1 1 d . . . H19 H 0.734(5) 0.757(4) 0.055(3) 0.061(14) Uiso 1 1 d . . . N10 N 0.7465(3) 0.4488(2) 0.14281(16) 0.0193(6) Uani 1 1 d . . . H10 H 0.793(4) 0.464(3) 0.100(2) 0.035(11) Uiso 1 1 d . . . N19 N 0.4694(3) 0.8551(2) 0.08138(17) 0.0288(7) Uani 1 1 d . . . H19A H 0.475(4) 0.921(3) 0.058(2) 0.034(10) Uiso 1 1 d . . . H19B H 0.408(4) 0.833(4) 0.112(2) 0.049(14) Uiso 1 1 d . . . C1 C 0.0207(3) 0.3204(3) 0.36224(18) 0.0272(8) Uani 1 1 d . . . C2 C -0.0525(4) 0.2345(3) 0.3435(2) 0.0314(9) Uani 1 1 d . . . H2 H -0.111(3) 0.211(3) 0.388(2) 0.026(9) Uiso 1 1 d . . . C3 C -0.0436(4) 0.1888(3) 0.2657(2) 0.0302(8) Uani 1 1 d . . . H3 H -0.084(4) 0.134(3) 0.253(2) 0.040(12) Uiso 1 1 d . . . C4 C 0.0378(3) 0.2253(3) 0.2036(2) 0.0240(7) Uani 1 1 d . . . H4 H 0.038(3) 0.189(3) 0.148(2) 0.028(9) Uiso 1 1 d . . . C5 C 0.1113(3) 0.3105(2) 0.22057(18) 0.0183(7) Uani 1 1 d . . . C6 C 0.1962(3) 0.3609(2) 0.15436(17) 0.0178(7) Uani 1 1 d . . . C7 C 0.3178(3) 0.3872(2) 0.19906(16) 0.0145(6) Uani 1 1 d . . . H7 H 0.337(4) 0.318(3) 0.222(2) 0.028(9) Uiso 1 1 d . . . C8 C 0.4148(3) 0.4314(2) 0.13903(16) 0.0170(6) Uani 1 1 d . . . H8A H 0.378(4) 0.486(3) 0.107(2) 0.035(10) Uiso 1 1 d . . . H8B H 0.444(3) 0.378(3) 0.1001(19) 0.025(9) Uiso 1 1 d . . . C9 C 0.5241(3) 0.4766(2) 0.18811(16) 0.0141(6) Uani 1 1 d . . . H9 H 0.554(3) 0.423(3) 0.2292(18) 0.020(8) Uiso 1 1 d . . . C10 C 0.6283(3) 0.5041(2) 0.12622(17) 0.0156(6) Uani 1 1 d . . . H10A H 0.615(3) 0.482(2) 0.0715(17) 0.007(7) Uiso 1 1 d . . . C11 C 0.6526(3) 0.6204(2) 0.11090(16) 0.0180(6) Uani 1 1 d . . . C12 C 0.5579(3) 0.6923(2) 0.12673(16) 0.0170(6) Uani 1 1 d . . . C13 C 0.4588(3) 0.6663(2) 0.18199(15) 0.0171(7) Uani 1 1 d . . . C14 C 0.4828(3) 0.5705(2) 0.24083(15) 0.0150(6) Uani 1 1 d . . . C15 C 0.3690(3) 0.5439(2) 0.29061(15) 0.0158(6) Uani 1 1 d . . . C16 C 0.2940(3) 0.4624(2) 0.27178(16) 0.0149(6) Uani 1 1 d . . . C17 C 0.1867(3) 0.4446(2) 0.32353(16) 0.0184(7) Uani 1 1 d . . . C18 C 0.1060(3) 0.3578(3) 0.30253(17) 0.0187(7) Uani 1 1 d . . . C19 C 0.5622(3) 0.7911(2) 0.08265(16) 0.0204(7) Uani 1 1 d . . . C20 C 0.2161(4) 0.2919(3) 0.0769(2) 0.0246(8) Uani 1 1 d . . . H20A H 0.135(3) 0.284(3) 0.0479(18) 0.015(8) Uiso 1 1 d . . . H20B H 0.245(4) 0.225(4) 0.090(2) 0.038(11) Uiso 1 1 d . . . H20C H 0.259(3) 0.329(3) 0.034(2) 0.025(9) Uiso 1 1 d . . . C21 C 0.7318(4) 0.3324(3) 0.1384(2) 0.0259(8) Uani 1 1 d . . . H21A H 0.688(4) 0.311(3) 0.184(2) 0.041(11) Uiso 1 1 d . . . H21B H 0.810(4) 0.303(3) 0.1312(19) 0.019(9) Uiso 1 1 d . . . H21C H 0.698(3) 0.321(3) 0.085(2) 0.028(10) Uiso 1 1 d . . . C22 C 0.8096(4) 0.4811(3) 0.2228(2) 0.0308(9) Uani 1 1 d . . . H22A H 0.820(3) 0.559(3) 0.223(2) 0.028(9) Uiso 1 1 d . . . H22B H 0.885(4) 0.458(4) 0.222(2) 0.039(12) Uiso 1 1 d . . . H22C H 0.761(4) 0.457(3) 0.269(2) 0.030(10) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0148(4) 0.0225(3) 0.0212(3) 0.0011(3) 0.0017(3) -0.0031(3) O1 0.0359(18) 0.0553(19) 0.0265(11) 0.0003(11) 0.0098(10) -0.0166(16) O6 0.0161(13) 0.0172(11) 0.0248(10) 0.0008(8) -0.0052(9) 0.0042(11) O11 0.0167(14) 0.0226(12) 0.0412(11) 0.0072(10) 0.0086(10) -0.0041(11) O13 0.0229(15) 0.0233(12) 0.0288(10) 0.0014(9) 0.0041(9) 0.0096(12) O14 0.0140(13) 0.0322(13) 0.0174(9) -0.0005(8) -0.0032(8) -0.0055(11) O15 0.0154(13) 0.0240(12) 0.0200(9) -0.0047(8) 0.0013(8) 0.0000(11) O17 0.0180(13) 0.0292(12) 0.0229(9) -0.0026(9) 0.0037(8) 0.0002(12) O19 0.0310(16) 0.0199(12) 0.0297(11) 0.0052(9) -0.0002(10) -0.0075(13) N10 0.0132(15) 0.0194(13) 0.0254(11) 0.0042(10) 0.0046(10) -0.0001(12) N19 0.038(2) 0.0166(14) 0.0319(14) 0.0069(11) -0.0021(13) 0.0056(15) C1 0.020(2) 0.0351(19) 0.0262(14) 0.0090(13) 0.0011(13) -0.0004(17) C2 0.017(2) 0.041(2) 0.0364(16) 0.0125(15) -0.0011(14) -0.0087(19) C3 0.017(2) 0.0267(19) 0.0466(18) 0.0057(15) -0.0042(14) -0.0080(19) C4 0.013(2) 0.0218(17) 0.0373(16) -0.0007(13) -0.0020(13) 0.0003(15) C5 0.0084(18) 0.0178(15) 0.0287(13) 0.0034(11) -0.0015(11) 0.0039(14) C6 0.0169(18) 0.0154(14) 0.0211(12) -0.0015(10) -0.0004(11) 0.0025(14) C7 0.0061(16) 0.0135(14) 0.0237(12) -0.0006(10) 0.0003(10) 0.0009(13) C8 0.0124(17) 0.0177(15) 0.0209(11) -0.0034(11) 0.0022(11) 0.0008(15) C9 0.0079(16) 0.0132(14) 0.0211(11) 0.0015(10) 0.0011(10) 0.0007(13) C10 0.0074(16) 0.0173(15) 0.0220(12) 0.0011(11) -0.0008(10) 0.0014(14) C11 0.0153(18) 0.0184(15) 0.0202(12) 0.0031(11) -0.0013(11) -0.0003(15) C12 0.0172(18) 0.0133(13) 0.0206(12) 0.0006(9) -0.0011(11) -0.0003(15) C13 0.018(2) 0.0167(14) 0.0161(11) -0.0034(10) -0.0013(11) 0.0002(15) C14 0.0119(16) 0.0151(14) 0.0181(11) -0.0005(10) -0.0024(10) -0.0015(14) C15 0.0135(17) 0.0170(15) 0.0170(11) 0.0015(10) -0.0036(10) 0.0046(14) C16 0.0123(17) 0.0153(14) 0.0172(11) 0.0024(10) -0.0009(10) 0.0040(14) C17 0.0151(18) 0.0210(16) 0.0190(12) 0.0038(10) -0.0009(10) 0.0052(15) C18 0.0111(18) 0.0209(16) 0.0240(13) 0.0045(11) -0.0007(11) 0.0031(14) C19 0.026(2) 0.0143(14) 0.0209(12) 0.0000(10) -0.0036(12) -0.0055(17) C20 0.019(2) 0.0250(19) 0.0299(15) -0.0109(13) 0.0012(13) -0.0014(18) C21 0.024(2) 0.0177(17) 0.0366(17) 0.0046(13) 0.0117(15) 0.0050(17) C22 0.017(2) 0.038(2) 0.0367(18) 0.0019(15) -0.0056(15) 0.002(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000007.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000007 loop_ _publ_author_name 'Thompson, R. M.' 'Downs, R. T.' _publ_section_title ; The crystal structure of diopside at pressure to 10 GPa Locality: DeKalb, New York Sample: P = 1 atm ; _journal_name_full 'American Mineralogist' _journal_page_first 177 _journal_page_last 186 _journal_paper_doi 10.2138/am.2008.2684 _journal_volume 93 _journal_year 2008 _chemical_formula_structural CaMg(Si2O6) _chemical_formula_sum 'Ca Mg O6 Si2' _chemical_name_mineral Diopside _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00000 _cell_angle_beta 105.86600 _cell_angle_gamma 90.00000 _cell_length_a 9.73970 _cell_length_b 8.91740 _cell_length_c 5.25030 _diffrn_ambient_pressure 100 _exptl_crystal_density_diffrn 3.279 _cod_original_sg_symbol_H-M C2/c _cod_original_formula_sum 'Ca Mg Si2 O6' _cod_database_code 1000007 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv Mg Mg 0.00000 0.90808 0.25000 Uiso 0.00393 Ca Ca 0.00000 0.30148 0.25000 Uiso 0.00823 Si Si 0.28619 0.09319 0.22936 Uiso 0.00431 O1 O 0.11554 0.08690 0.14186 Uiso 0.00697 O2 O 0.36094 0.25019 0.31776 Uiso 0.00785 O3 O 0.35073 0.01744 0.99543 Uiso 0.00709 data_p21c _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H24 Al F36 Ga O4' _chemical_formula_weight 1277.23 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ga' 'Ga' 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.5086(3) _cell_length_b 20.9035(5) _cell_length_c 20.5072(5) _cell_angle_alpha 90 _cell_angle_beta 94.1300(10) _cell_angle_gamma 90 _cell_volume 4493.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.888 _exptl_crystal_F_000 2512 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.990 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.100 _exptl_absorpt_coefficient_mu 0.821 _shelx_estimated_absorpt_T_min 0.497 _shelx_estimated_absorpt_T_max 0.922 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 42245 _diffrn_reflns_av_unetI/netI 0.0585 _diffrn_reflns_av_R_equivalents 0.0504 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.943 _diffrn_reflns_theta_max 28.120 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 10786 _reflns_number_gt 7085 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 10786 _refine_ls_number_parameters 945 _refine_ls_number_restraints 1924 _refine_ls_R_factor_all 0.0794 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.1008 _refine_ls_wR_factor_gt 0.0860 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 0.947 _refine_ls_shift/su_max 0.034 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ga1 Ga 0.63951(3) 0.56174(2) 0.23776(2) 0.02486(8) Uani 1 1 d . . . . . Al1 Al 0.06428(6) 0.26019(3) 0.47872(3) 0.01666(15) Uani 1 1 d D . . . . O1 O 0.12047(15) 0.33657(7) 0.49413(7) 0.0205(4) Uani 1 1 d D . . . . O2 O -0.09735(15) 0.26091(7) 0.48932(7) 0.0199(4) Uani 1 1 d . . . . . F10 F -0.36256(13) 0.27826(7) 0.44777(6) 0.0312(3) Uani 1 1 d . . . . . F11 F -0.40436(14) 0.25782(7) 0.54704(7) 0.0348(4) Uani 1 1 d . . . . . F12 F -0.30142(14) 0.18957(7) 0.49253(7) 0.0324(3) Uani 1 1 d . . . . . F13 F -0.17518(15) 0.20242(7) 0.61008(7) 0.0376(4) Uani 1 1 d . . . . . F14 F -0.03152(13) 0.27554(7) 0.61664(6) 0.0347(4) Uani 1 1 d . . . . . F15 F -0.22234(14) 0.29702(8) 0.64145(6) 0.0400(4) Uani 1 1 d . . . . . F16 F -0.31328(14) 0.37729(7) 0.54057(7) 0.0339(4) Uani 1 1 d . . . . . F17 F -0.18944(15) 0.37607(7) 0.46125(7) 0.0362(4) Uani 1 1 d . . . . . F18 F -0.11040(14) 0.38667(7) 0.56007(7) 0.0354(4) Uani 1 1 d . . . . . C5 C -0.1873(2) 0.28285(11) 0.52751(10) 0.0193(5) Uani 1 1 d . . . . . C6 C -0.3160(2) 0.25167(12) 0.50399(11) 0.0248(5) Uani 1 1 d . . . . . C7 C -0.1543(2) 0.26442(13) 0.60036(11) 0.0268(6) Uani 1 1 d . . . . . C8 C -0.2011(2) 0.35676(12) 0.52218(12) 0.0268(6) Uani 1 1 d . . . . . C1 C 0.2231(2) 0.37518(11) 0.50381(11) 0.0199(5) Uani 1 1 d . . . . . C2 C 0.3258(2) 0.35914(12) 0.45611(12) 0.0269(6) Uani 1 1 d . . . . . F1 F 0.29069(15) 0.37973(7) 0.39576(7) 0.0368(4) Uani 1 1 d . . . . . F2 F 0.34279(14) 0.29634(7) 0.45200(7) 0.0351(4) Uani 1 1 d . . . . . F3 F 0.43911(14) 0.38531(7) 0.47351(8) 0.0374(4) Uani 1 1 d . . . . . C3 C 0.1789(2) 0.44511(11) 0.49260(12) 0.0252(6) Uani 1 1 d . . . . . F4 F 0.10028(15) 0.44963(7) 0.43908(7) 0.0355(4) Uani 1 1 d . . . . . F5 F 0.11602(14) 0.46625(7) 0.54273(7) 0.0328(3) Uani 1 1 d . . . . . F6 F 0.27615(14) 0.48525(7) 0.48574(7) 0.0349(4) Uani 1 1 d . . . . . C4 C 0.2822(2) 0.36863(12) 0.57553(12) 0.0282(6) Uani 1 1 d . . . . . F7 F 0.35833(14) 0.41783(7) 0.59377(7) 0.0369(4) Uani 1 1 d . . . . . F8 F 0.35189(14) 0.31520(7) 0.58280(7) 0.0383(4) Uani 1 1 d . . . . . F9 F 0.19206(15) 0.36552(8) 0.61727(7) 0.0386(4) Uani 1 1 d . . . . . C34 C 0.3697(2) 0.54873(11) 0.21320(12) 0.0247(5) Uani 1 1 d . . . . . H34 H 0.340368 0.506496 0.203866 0.030 Uiso 1 1 calc R U . . . C33 C 0.3806(2) 0.56954(12) 0.27790(11) 0.0244(5) Uani 1 1 d . . . . . C32 C 0.4252(2) 0.63135(12) 0.29055(11) 0.0250(6) Uani 1 1 d . . . . . H32 H 0.435587 0.645809 0.334526 0.030 Uiso 1 1 calc R U . . . C35 C 0.4007(2) 0.58814(11) 0.16162(11) 0.0232(5) Uani 1 1 d . . . . . C30 C 0.4438(2) 0.64985(11) 0.17637(11) 0.0238(5) Uani 1 1 d . . . . . H30 H 0.466094 0.677168 0.141976 0.029 Uiso 1 1 calc R U . . . C36 C 0.3837(3) 0.56513(13) 0.09209(11) 0.0342(7) Uani 1 1 d . . . . . H36A H 0.294883 0.571492 0.075369 0.051 Uiso 1 1 calc R U . . . H36B H 0.404980 0.519546 0.090375 0.051 Uiso 1 1 calc R U . . . H36C H 0.440202 0.589360 0.065185 0.051 Uiso 1 1 calc R U . . . C31 C 0.4548(2) 0.67245(12) 0.24067(12) 0.0260(6) Uani 1 1 d . . . . . C37 C 0.3411(3) 0.52743(13) 0.33252(12) 0.0328(6) Uani 1 1 d . . . . . H37A H 0.409049 0.526804 0.367870 0.049 Uiso 1 1 calc R U . . . H37B H 0.326063 0.483871 0.316065 0.049 Uiso 1 1 calc R U . . . H37C H 0.262663 0.544219 0.349164 0.049 Uiso 1 1 calc R U . . . C38 C 0.4943(3) 0.74049(12) 0.25556(14) 0.0379(7) Uani 1 1 d . . . . . H38A H 0.530123 0.759372 0.217156 0.057 Uiso 1 1 calc R U . . . H38B H 0.558750 0.741073 0.292562 0.057 Uiso 1 1 calc R U . . . H38C H 0.419731 0.765295 0.266654 0.057 Uiso 1 1 calc R U . . . C21 C 0.7219(2) 0.44795(11) 0.16756(12) 0.0262(6) Uani 1 1 d . . . . . C20 C 0.8383(2) 0.47476(12) 0.19037(12) 0.0273(6) Uani 1 1 d . . . . . H20 H 0.894183 0.490749 0.159808 0.033 Uiso 1 1 calc R U . . . C23 C 0.6734(3) 0.42917(11) 0.28051(12) 0.0263(6) Uani 1 1 d . . . . . C25 C 0.8744(2) 0.47862(12) 0.25692(12) 0.0280(6) Uani 1 1 d . . . . . C22 C 0.6410(2) 0.42569(11) 0.21311(12) 0.0278(6) Uani 1 1 d . . . . . H22 H 0.561275 0.407572 0.198152 0.033 Uiso 1 1 calc R U . . . C28 C 0.6857(3) 0.44354(13) 0.09530(12) 0.0380(7) Uani 1 1 d . . . . . H28A H 0.672163 0.486642 0.077326 0.057 Uiso 1 1 calc R U . . . H28B H 0.606897 0.418637 0.088035 0.057 Uiso 1 1 calc R U . . . H28C H 0.754316 0.422459 0.073534 0.057 Uiso 1 1 calc R U . . . C27 C 0.5884(3) 0.40178(14) 0.32893(14) 0.0407(7) Uani 1 1 d . . . . . H27A H 0.582419 0.431842 0.365247 0.061 Uiso 1 1 calc R U . . . H27B H 0.623985 0.361147 0.345669 0.061 Uiso 1 1 calc R U . . . H27C H 0.503252 0.394423 0.307573 0.061 Uiso 1 1 calc R U . . . C24 C 0.7906(2) 0.45642(12) 0.30110(12) 0.0278(6) Uani 1 1 d . . . . . H24 H 0.813753 0.459894 0.346610 0.033 Uiso 1 1 calc R U . . . C26 C 1.0027(3) 0.50543(15) 0.28139(15) 0.0480(8) Uani 1 1 d . . . . . H26A H 1.045652 0.523124 0.244548 0.072 Uiso 1 1 calc R U . . . H26B H 1.055103 0.471240 0.302077 0.072 Uiso 1 1 calc R U . . . H26C H 0.990498 0.539293 0.313390 0.072 Uiso 1 1 calc R U . . . O1_1 O 0.158(2) 0.2094(6) 0.5279(9) 0.020(3) Uani 0.482(4) 1 d D U P A 1 C1_1 C 0.1989(8) 0.1495(5) 0.5435(4) 0.0198(19) Uani 0.482(4) 1 d D U P A 1 C2_1 C 0.2836(6) 0.1249(3) 0.4903(3) 0.0330(15) Uani 0.482(4) 1 d D U P A 1 F1_1 F 0.3556(18) 0.0749(6) 0.5105(9) 0.034(2) Uani 0.482(4) 1 d D U P A 1 F2_1 F 0.3595(7) 0.1706(4) 0.4715(4) 0.0399(16) Uani 0.482(4) 1 d D U P A 1 F3_1 F 0.2121(5) 0.10411(17) 0.43813(16) 0.0507(14) Uani 0.482(4) 1 d D U P A 1 C3_1 C 0.0865(6) 0.1035(3) 0.5496(4) 0.0395(17) Uani 0.482(4) 1 d D U P A 1 F4_1 F 0.1169(17) 0.0412(5) 0.5474(7) 0.056(4) Uani 0.482(4) 1 d D U P A 1 F5_1 F -0.0051(9) 0.1142(8) 0.5020(5) 0.056(3) Uani 0.482(4) 1 d D U P A 1 F6_1 F 0.0325(4) 0.1130(2) 0.6068(3) 0.0579(14) Uani 0.482(4) 1 d D U P A 1 C4_1 C 0.2805(6) 0.1528(3) 0.6099(2) 0.0297(13) Uani 0.482(4) 1 d D U P A 1 F7_1 F 0.2225(15) 0.1879(7) 0.6525(8) 0.044(3) Uani 0.482(4) 1 d D U P A 1 F8_1 F 0.2984(13) 0.0945(6) 0.6373(9) 0.037(2) Uani 0.482(4) 1 d D U P A 1 F9_1 F 0.3949(3) 0.17721(17) 0.6024(2) 0.0386(10) Uani 0.482(4) 1 d D U P A 1 O1_2 O 0.1412(19) 0.2070(6) 0.5329(8) 0.020(2) Uani 0.518(4) 1 d D U P A 2 C1_2 C 0.1825(8) 0.1467(5) 0.5459(4) 0.0219(18) Uani 0.518(4) 1 d D U P A 2 C2_2 C 0.1928(6) 0.1406(3) 0.6213(2) 0.0319(13) Uani 0.518(4) 1 d D U P A 2 F1_2 F 0.2452(14) 0.1928(7) 0.6492(8) 0.042(3) Uani 0.518(4) 1 d D U P A 2 F2_2 F 0.2638(12) 0.0903(6) 0.6420(9) 0.049(3) Uani 0.518(4) 1 d D U P A 2 F3_2 F 0.0786(4) 0.13192(19) 0.64353(18) 0.0458(10) Uani 0.518(4) 1 d D U P A 2 C3_2 C 0.0915(6) 0.0950(3) 0.5153(3) 0.0319(14) Uani 0.518(4) 1 d D U P A 2 F4_2 F 0.1079(4) 0.08545(15) 0.45255(15) 0.0425(10) Uani 0.518(4) 1 d D U P A 2 F5_2 F -0.0298(8) 0.1120(7) 0.5200(4) 0.043(2) Uani 0.518(4) 1 d D U P A 2 F6_2 F 0.1092(15) 0.0392(4) 0.5460(5) 0.042(3) Uani 0.518(4) 1 d D U P A 2 C4_2 C 0.3162(6) 0.1371(3) 0.5200(3) 0.0357(14) Uani 0.518(4) 1 d D U P A 2 F7_2 F 0.3192(7) 0.1575(4) 0.4581(3) 0.0434(17) Uani 0.518(4) 1 d D U P A 2 F8_2 F 0.3541(15) 0.0759(5) 0.5217(8) 0.040(3) Uani 0.518(4) 1 d D U P A 2 F9_2 F 0.4058(3) 0.16808(16) 0.5566(3) 0.0507(11) Uani 0.518(4) 1 d D U P A 2 O1_3 O 0.088(2) 0.2351(8) 0.4003(4) 0.024(3) Uani 0.559(5) 1 d D U P A 1 C1_3 C 0.0366(9) 0.2315(5) 0.3368(6) 0.021(2) Uani 0.559(5) 1 d . U P A 1 C2_3 C 0.1505(6) 0.2332(3) 0.2945(2) 0.0328(14) Uani 0.559(5) 1 d . U P A 1 F1_3 F 0.122(2) 0.2117(10) 0.2329(5) 0.038(2) Uani 0.559(5) 1 d . U P A 1 F2_3 F 0.2463(11) 0.1945(6) 0.3197(9) 0.037(2) Uani 0.559(5) 1 d . U P A 1 F3_3 F 0.1966(4) 0.2921(2) 0.29038(14) 0.0401(10) Uani 0.559(5) 1 d . U P A 1 C3_3 C -0.0528(6) 0.2887(3) 0.3184(2) 0.0319(14) Uani 0.559(5) 1 d . U P A 1 F4_3 F -0.0053(17) 0.3429(8) 0.3467(8) 0.0359(19) Uani 0.559(5) 1 d . U P A 1 F5_3 F -0.0674(11) 0.3011(7) 0.2537(5) 0.033(2) Uani 0.559(5) 1 d . U P A 1 F6_3 F -0.1692(4) 0.2798(2) 0.33928(18) 0.0404(11) Uani 0.559(5) 1 d . U P A 1 C4_3 C -0.0393(5) 0.1686(3) 0.3258(2) 0.0338(14) Uani 0.559(5) 1 d . U P A 1 F7_3 F -0.1142(15) 0.1582(5) 0.3731(5) 0.036(2) Uani 0.559(5) 1 d . U P A 1 F8_3 F -0.1123(18) 0.1686(8) 0.2681(5) 0.045(3) Uani 0.559(5) 1 d . U P A 1 F9_3 F 0.0414(5) 0.11871(17) 0.32486(19) 0.0424(10) Uani 0.559(5) 1 d . U P A 1 O1_4 O 0.075(2) 0.2355(9) 0.3996(5) 0.018(3) Uani 0.441(5) 1 d D U P A 2 C1_4 C 0.0285(11) 0.2346(5) 0.3369(7) 0.023(3) Uani 0.441(5) 1 d D U P A 2 C2_4 C 0.0188(8) 0.3026(3) 0.3076(3) 0.0359(17) Uani 0.441(5) 1 d D U P A 2 F1_4 F 0.1302(5) 0.3255(2) 0.29338(19) 0.0469(14) Uani 0.441(5) 1 d D U P A 2 F2_4 F -0.0571(17) 0.3008(10) 0.2528(7) 0.062(5) Uani 0.441(5) 1 d D U P A 2 F3_4 F -0.034(2) 0.3406(11) 0.3500(11) 0.050(5) Uani 0.441(5) 1 d D U P A 2 C3_4 C -0.1036(6) 0.2022(4) 0.3323(3) 0.0348(16) Uani 0.441(5) 1 d D U P A 2 F4_4 F -0.107(2) 0.1524(8) 0.3732(9) 0.059(5) Uani 0.441(5) 1 d D U P A 2 F5_4 F -0.1942(5) 0.2424(3) 0.3471(2) 0.0451(14) Uani 0.441(5) 1 d D U P A 2 F6_4 F -0.132(2) 0.1787(10) 0.2727(7) 0.048(4) Uani 0.441(5) 1 d D U P A 2 C4_4 C 0.1216(6) 0.1944(4) 0.2981(3) 0.0304(15) Uani 0.441(5) 1 d D U P A 2 F7_4 F 0.1125(6) 0.1321(2) 0.3114(2) 0.0433(13) Uani 0.441(5) 1 d D U P A 2 F8_4 F 0.100(3) 0.2004(12) 0.2340(6) 0.043(4) Uani 0.441(5) 1 d D U P A 2 F9_4 F 0.2417(12) 0.2112(8) 0.3142(11) 0.038(3) Uani 0.441(5) 1 d D U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1 0.02411(16) 0.02509(16) 0.02491(14) 0.00000(11) -0.00158(11) 0.00159(12) Al1 0.0161(4) 0.0198(4) 0.0137(3) -0.0001(3) -0.0022(3) 0.0012(3) O1 0.0159(9) 0.0219(9) 0.0232(8) -0.0012(7) -0.0022(7) -0.0016(7) O2 0.0170(9) 0.0260(9) 0.0167(7) -0.0042(6) 0.0004(7) 0.0007(7) F10 0.0227(8) 0.0420(9) 0.0273(7) 0.0010(6) -0.0101(6) 0.0019(7) F11 0.0206(8) 0.0489(10) 0.0356(8) -0.0016(7) 0.0054(7) -0.0023(7) F12 0.0269(8) 0.0271(8) 0.0424(8) -0.0040(6) -0.0018(7) -0.0053(7) F13 0.0403(10) 0.0437(10) 0.0285(8) 0.0132(7) 0.0012(7) 0.0038(8) F14 0.0229(8) 0.0577(10) 0.0221(7) -0.0063(7) -0.0081(6) 0.0075(7) F15 0.0325(9) 0.0682(11) 0.0196(7) -0.0071(7) 0.0037(6) 0.0158(8) F16 0.0235(8) 0.0331(9) 0.0446(9) -0.0066(7) -0.0002(7) 0.0094(7) F17 0.0457(10) 0.0283(8) 0.0349(8) 0.0060(6) 0.0045(7) 0.0019(7) F18 0.0268(8) 0.0330(9) 0.0459(9) -0.0153(7) -0.0015(7) -0.0044(7) C5 0.0175(13) 0.0224(12) 0.0176(11) -0.0003(9) -0.0020(9) 0.0012(10) C6 0.0220(14) 0.0283(14) 0.0238(12) 0.0005(10) 0.0009(10) 0.0007(11) C7 0.0202(14) 0.0375(16) 0.0224(12) -0.0018(11) -0.0003(10) 0.0060(12) C8 0.0217(14) 0.0290(14) 0.0294(13) -0.0059(11) 0.0004(11) 0.0004(12) C1 0.0156(12) 0.0222(13) 0.0211(11) 0.0010(9) -0.0035(9) -0.0005(10) C2 0.0216(14) 0.0286(14) 0.0303(13) -0.0007(11) -0.0004(11) -0.0006(12) F1 0.0394(10) 0.0464(10) 0.0253(7) 0.0020(7) 0.0075(7) -0.0033(8) F2 0.0252(9) 0.0309(9) 0.0494(9) -0.0095(7) 0.0044(7) 0.0047(7) F3 0.0175(8) 0.0435(9) 0.0514(10) -0.0054(7) 0.0037(7) -0.0064(7) C3 0.0222(14) 0.0255(14) 0.0273(12) 0.0016(10) -0.0020(10) -0.0009(11) F4 0.0371(9) 0.0327(9) 0.0346(8) 0.0078(6) -0.0123(7) 0.0073(7) F5 0.0313(9) 0.0283(8) 0.0390(8) -0.0087(6) 0.0025(7) 0.0037(7) F6 0.0330(9) 0.0249(8) 0.0465(9) 0.0051(7) 0.0009(7) -0.0068(7) C4 0.0273(15) 0.0297(14) 0.0261(13) 0.0007(11) -0.0075(11) -0.0036(12) F7 0.0345(9) 0.0395(9) 0.0340(8) -0.0037(7) -0.0152(7) -0.0099(7) F8 0.0364(9) 0.0342(9) 0.0411(9) 0.0079(7) -0.0204(7) 0.0048(7) F9 0.0414(10) 0.0538(10) 0.0202(7) 0.0022(7) 0.0000(7) -0.0093(8) C34 0.0200(13) 0.0225(13) 0.0308(13) -0.0049(10) -0.0029(10) 0.0011(10) C33 0.0160(13) 0.0324(15) 0.0243(12) 0.0013(10) -0.0020(10) 0.0041(11) C32 0.0154(13) 0.0321(14) 0.0266(12) -0.0092(11) -0.0040(10) 0.0056(11) C35 0.0178(13) 0.0285(13) 0.0223(11) -0.0016(10) -0.0058(10) 0.0028(11) C30 0.0203(13) 0.0243(13) 0.0261(12) 0.0046(10) -0.0025(10) 0.0041(11) C36 0.0430(18) 0.0360(16) 0.0226(12) -0.0027(11) -0.0039(12) 0.0002(13) C31 0.0165(13) 0.0250(13) 0.0356(13) -0.0043(11) -0.0038(11) 0.0041(11) C37 0.0265(15) 0.0435(17) 0.0284(13) 0.0016(12) 0.0020(11) -0.0043(13) C38 0.0363(17) 0.0278(15) 0.0482(17) -0.0073(12) -0.0069(13) -0.0010(13) C21 0.0290(15) 0.0229(13) 0.0262(12) -0.0035(10) -0.0015(11) 0.0071(11) C20 0.0235(14) 0.0300(14) 0.0289(13) 0.0042(11) 0.0047(11) 0.0070(12) C23 0.0301(15) 0.0195(13) 0.0297(13) 0.0033(10) 0.0033(11) 0.0051(11) C25 0.0198(14) 0.0280(14) 0.0349(14) 0.0029(11) -0.0073(11) 0.0037(11) C22 0.0269(15) 0.0216(13) 0.0342(13) -0.0007(11) -0.0033(11) 0.0018(11) C28 0.0502(19) 0.0368(16) 0.0258(13) -0.0065(11) -0.0045(12) 0.0029(14) C27 0.0426(18) 0.0406(17) 0.0394(16) 0.0085(13) 0.0064(14) -0.0020(15) C24 0.0322(16) 0.0272(14) 0.0231(12) 0.0002(10) -0.0047(11) 0.0090(12) C26 0.0288(17) 0.063(2) 0.0504(18) 0.0071(16) -0.0130(14) -0.0025(15) O1_1 0.021(5) 0.019(3) 0.022(5) -0.002(3) -0.001(4) 0.006(3) C1_1 0.019(4) 0.015(4) 0.024(4) 0.003(3) -0.004(3) -0.002(3) C2_1 0.044(4) 0.026(3) 0.028(3) 0.002(3) 0.000(3) 0.009(3) F1_1 0.047(5) 0.028(3) 0.027(3) -0.004(2) -0.001(3) 0.013(3) F2_1 0.040(4) 0.037(3) 0.045(3) 0.007(2) 0.018(3) 0.012(2) F3_1 0.080(4) 0.039(2) 0.0290(18) -0.0118(15) -0.021(2) 0.024(2) C3_1 0.023(3) 0.031(3) 0.063(4) 0.014(4) -0.006(3) 0.001(3) F4_1 0.034(6) 0.028(4) 0.105(8) 0.021(4) -0.008(5) -0.002(4) F5_1 0.032(4) 0.036(3) 0.097(6) 0.009(5) -0.033(4) -0.009(4) F6_1 0.041(3) 0.053(3) 0.084(3) 0.032(3) 0.031(3) 0.002(2) C4_1 0.037(3) 0.027(3) 0.024(3) 0.006(2) -0.007(2) 0.008(3) F7_1 0.066(6) 0.048(6) 0.016(3) 0.004(3) -0.005(4) 0.022(5) F8_1 0.049(6) 0.031(3) 0.029(3) 0.012(2) -0.010(4) 0.013(3) F9_1 0.028(2) 0.039(2) 0.045(2) -0.0040(18) -0.0189(17) 0.0020(15) O1_2 0.022(5) 0.027(4) 0.013(3) 0.006(2) 0.000(3) 0.005(3) C1_2 0.020(3) 0.024(4) 0.021(3) 0.000(3) -0.004(3) 0.008(3) C2_2 0.042(3) 0.028(3) 0.024(2) 0.007(2) -0.008(2) 0.001(3) F1_2 0.052(4) 0.039(4) 0.032(5) -0.005(3) -0.019(3) -0.005(3) F2_2 0.060(6) 0.045(3) 0.041(4) 0.016(2) -0.015(5) 0.014(4) F3_2 0.057(3) 0.049(2) 0.034(2) 0.0104(17) 0.0188(18) 0.0038(19) C3_2 0.028(3) 0.031(3) 0.036(3) 0.000(3) -0.004(3) 0.002(2) F4_2 0.053(3) 0.0385(19) 0.0338(16) -0.0126(14) -0.0096(16) 0.0063(18) F5_2 0.023(3) 0.044(4) 0.063(4) -0.004(3) -0.006(2) -0.004(3) F6_2 0.052(7) 0.025(4) 0.047(4) -0.002(3) -0.006(4) -0.003(4) C4_2 0.032(3) 0.026(3) 0.050(4) 0.010(3) 0.007(3) 0.004(2) F7_2 0.044(4) 0.044(4) 0.044(3) 0.016(3) 0.019(3) 0.014(3) F8_2 0.030(4) 0.036(4) 0.054(7) 0.011(3) 0.007(4) 0.021(3) F9_2 0.0225(19) 0.038(2) 0.090(3) 0.004(2) -0.007(2) -0.0032(15) O1_3 0.018(5) 0.046(6) 0.009(4) -0.001(3) -0.002(3) 0.006(3) C1_3 0.014(4) 0.030(4) 0.018(5) 0.002(4) -0.008(3) 0.006(3) C2_3 0.040(4) 0.040(4) 0.018(2) -0.005(3) -0.003(2) 0.009(3) F1_3 0.042(6) 0.059(5) 0.012(2) -0.0051(19) 0.001(2) 0.003(3) F2_3 0.028(3) 0.053(5) 0.029(3) -0.003(4) -0.0033(18) 0.018(3) F3_3 0.044(2) 0.048(2) 0.0286(15) 0.0019(15) 0.0056(14) -0.0126(19) C3_3 0.034(4) 0.040(3) 0.020(2) -0.004(2) -0.006(3) 0.012(3) F4_3 0.050(6) 0.027(3) 0.028(3) -0.004(2) -0.012(3) 0.013(3) F5_3 0.042(4) 0.041(5) 0.016(4) 0.001(3) -0.005(3) 0.013(3) F6_3 0.024(2) 0.065(3) 0.0314(16) 0.000(2) -0.0046(14) 0.017(2) C4_3 0.033(3) 0.043(3) 0.024(2) -0.002(2) -0.011(2) -0.005(3) F7_3 0.029(5) 0.051(4) 0.028(4) -0.003(3) 0.001(4) -0.019(3) F8_3 0.054(7) 0.050(3) 0.028(3) 0.001(3) -0.022(4) -0.008(3) F9_3 0.055(3) 0.0323(19) 0.038(2) -0.0075(14) -0.0107(19) 0.006(2) O1_4 0.015(5) 0.020(6) 0.019(5) -0.005(4) -0.005(3) 0.004(4) C1_4 0.023(5) 0.036(5) 0.011(5) -0.010(4) 0.000(4) 0.004(4) C2_4 0.046(4) 0.041(4) 0.019(3) 0.000(3) -0.009(3) 0.006(3) F1_4 0.062(3) 0.043(3) 0.035(2) 0.0083(19) -0.001(2) -0.012(3) F2_4 0.078(8) 0.072(10) 0.031(6) 0.002(6) -0.028(6) 0.026(7) F3_4 0.063(10) 0.044(6) 0.039(4) -0.008(4) -0.014(4) 0.026(6) C3_4 0.028(3) 0.061(4) 0.015(3) -0.006(3) -0.004(2) -0.007(3) F4_4 0.052(9) 0.072(7) 0.049(8) 0.017(6) -0.010(6) -0.021(6) F5_4 0.020(2) 0.083(4) 0.031(2) -0.014(3) -0.0065(17) 0.007(3) F6_4 0.035(5) 0.082(10) 0.025(3) -0.021(4) -0.006(3) -0.019(6) C4_4 0.030(3) 0.045(4) 0.016(2) -0.005(3) -0.001(2) 0.011(3) F7_4 0.057(4) 0.038(3) 0.034(2) -0.0058(18) 0.002(2) 0.019(3) F8_4 0.043(8) 0.070(9) 0.017(3) -0.010(3) 0.003(3) 0.015(7) F9_4 0.020(3) 0.065(8) 0.028(4) -0.003(5) 0.005(3) 0.017(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1 O1_4 1.714(10) . ? Al1 O1_1 1.723(9) . ? Al1 O1 1.7236(17) . ? Al1 O1_3 1.727(8) . ? Al1 O2 1.7279(17) . ? Al1 O1_2 1.731(8) . ? O1 C1 1.351(3) . ? O2 C5 1.351(3) . ? F10 C6 1.340(3) . ? F11 C6 1.333(3) . ? F12 C6 1.330(3) . ? F13 C7 1.332(3) . ? F14 C7 1.330(3) . ? F15 C7 1.331(3) . ? F16 C8 1.335(3) . ? F17 C8 1.327(3) . ? F18 C8 1.340(3) . ? C5 C6 1.546(3) . ? C5 C8 1.555(3) . ? C5 C7 1.558(3) . ? C1 C2 1.544(3) . ? C1 C3 1.546(3) . ? C1 C4 1.560(3) . ? C2 F2 1.328(3) . ? C2 F3 1.336(3) . ? C2 F1 1.337(3) . ? C3 F4 1.328(3) . ? C3 F5 1.336(3) . ? C3 F6 1.338(3) . ? C4 F9 1.323(3) . ? C4 F8 1.338(3) . ? C4 F7 1.340(3) . ? C34 C33 1.393(3) . ? C34 C35 1.398(3) . ? C34 H34 0.9500 . ? C33 C32 1.393(3) . ? C33 C37 1.506(3) . ? C32 C31 1.388(3) . ? C32 H32 0.9500 . ? C35 C30 1.393(3) . ? C35 C36 1.503(3) . ? C30 C31 1.398(3) . ? C30 H30 0.9500 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C31 C38 1.507(3) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C21 C22 1.388(4) . ? C21 C20 1.395(3) . ? C21 C28 1.506(3) . ? C20 C25 1.392(3) . ? C20 H20 0.9500 . ? C23 C24 1.394(4) . ? C23 C22 1.402(3) . ? C23 C27 1.496(4) . ? C25 C24 1.388(4) . ? C25 C26 1.512(4) . ? C22 H22 0.9500 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C24 H24 0.9500 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? O1_1 C1_1 1.354(9) . ? C1_1 C3_1 1.536(9) . ? C1_1 C2_1 1.545(9) . ? C1_1 C4_1 1.557(9) . ? C2_1 F2_1 1.319(9) . ? C2_1 F3_1 1.335(7) . ? C2_1 F1_1 1.338(10) . ? C3_1 F5_1 1.340(9) . ? C3_1 F4_1 1.341(10) . ? C3_1 F6_1 1.353(8) . ? C4_1 F7_1 1.323(11) . ? C4_1 F9_1 1.325(7) . ? C4_1 F8_1 1.350(9) . ? O1_2 C1_2 1.353(9) . ? C1_2 C3_2 1.545(9) . ? C1_2 C2_2 1.547(9) . ? C1_2 C4_2 1.551(9) . ? C2_2 F3_2 1.326(7) . ? C2_2 F1_2 1.333(11) . ? C2_2 F2_2 1.341(9) . ? C3_2 F4_2 1.326(6) . ? C3_2 F6_2 1.333(9) . ? C3_2 F5_2 1.334(9) . ? C4_2 F9_2 1.331(7) . ? C4_2 F8_2 1.339(9) . ? C4_2 F7_2 1.341(8) . ? O1_3 C1_3 1.376(12) . ? C1_3 C2_3 1.528(11) . ? C1_3 C4_3 1.546(11) . ? C1_3 C3_3 1.549(10) . ? C2_3 F3_3 1.327(8) . ? C2_3 F1_3 1.354(13) . ? C2_3 F2_3 1.365(13) . ? C3_3 F6_3 1.338(8) . ? C3_3 F5_3 1.349(10) . ? C3_3 F4_3 1.352(17) . ? C4_3 F7_3 1.310(14) . ? C4_3 F9_3 1.346(7) . ? C4_3 F8_3 1.362(12) . ? O1_4 C1_4 1.343(15) . ? C1_4 C3_4 1.541(11) . ? C1_4 C2_4 1.543(11) . ? C1_4 C4_4 1.552(11) . ? C2_4 F1_4 1.317(9) . ? C2_4 F3_4 1.329(12) . ? C2_4 F2_4 1.330(12) . ? C3_4 F5_4 1.321(8) . ? C3_4 F6_4 1.332(11) . ? C3_4 F4_4 1.339(12) . ? C4_4 F8_4 1.325(12) . ? C4_4 F9_4 1.329(12) . ? C4_4 F7_4 1.336(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1_4 Al1 O1 114.1(7) . . ? O1_1 Al1 O1 106.8(6) . . ? O1_1 Al1 O1_3 104.0(9) . . ? O1 Al1 O1_3 112.5(6) . . ? O1_4 Al1 O2 104.7(9) . . ? O1_1 Al1 O2 117.3(8) . . ? O1 Al1 O2 107.20(8) . . ? O1_3 Al1 O2 109.2(7) . . ? O1_4 Al1 O1_2 110.7(9) . . ? O1 Al1 O1_2 109.9(6) . . ? O2 Al1 O1_2 110.0(7) . . ? C1 O1 Al1 147.14(15) . . ? C5 O2 Al1 144.23(14) . . ? O2 C5 C6 107.99(18) . . ? O2 C5 C8 111.22(19) . . ? C6 C5 C8 108.79(19) . . ? O2 C5 C7 110.81(18) . . ? C6 C5 C7 108.92(19) . . ? C8 C5 C7 109.04(18) . . ? F12 C6 F11 107.79(19) . . ? F12 C6 F10 106.99(19) . . ? F11 C6 F10 107.51(19) . . ? F12 C6 C5 110.9(2) . . ? F11 C6 C5 112.84(19) . . ? F10 C6 C5 110.52(19) . . ? F14 C7 F15 107.90(19) . . ? F14 C7 F13 107.45(19) . . ? F15 C7 F13 107.6(2) . . ? F14 C7 C5 110.0(2) . . ? F15 C7 C5 112.8(2) . . ? F13 C7 C5 110.88(19) . . ? F17 C8 F16 108.1(2) . . ? F17 C8 F18 107.1(2) . . ? F16 C8 F18 106.97(19) . . ? F17 C8 C5 110.73(19) . . ? F16 C8 C5 112.3(2) . . ? F18 C8 C5 111.36(19) . . ? O1 C1 C2 111.35(19) . . ? O1 C1 C3 108.33(19) . . ? C2 C1 C3 109.11(19) . . ? O1 C1 C4 110.20(19) . . ? C2 C1 C4 109.24(19) . . ? C3 C1 C4 108.55(19) . . ? F2 C2 F3 107.5(2) . . ? F2 C2 F1 106.78(19) . . ? F3 C2 F1 107.3(2) . . ? F2 C2 C1 111.0(2) . . ? F3 C2 C1 113.1(2) . . ? F1 C2 C1 111.0(2) . . ? F4 C3 F5 107.4(2) . . ? F4 C3 F6 107.63(19) . . ? F5 C3 F6 107.28(19) . . ? F4 C3 C1 110.65(19) . . ? F5 C3 C1 110.99(19) . . ? F6 C3 C1 112.6(2) . . ? F9 C4 F8 107.4(2) . . ? F9 C4 F7 107.3(2) . . ? F8 C4 F7 107.4(2) . . ? F9 C4 C1 111.1(2) . . ? F8 C4 C1 110.8(2) . . ? F7 C4 C1 112.6(2) . . ? C33 C34 C35 122.0(2) . . ? C33 C34 H34 119.0 . . ? C35 C34 H34 119.0 . . ? C32 C33 C34 118.1(2) . . ? C32 C33 C37 120.7(2) . . ? C34 C33 C37 121.2(2) . . ? C31 C32 C33 121.8(2) . . ? C31 C32 H32 119.1 . . ? C33 C32 H32 119.1 . . ? C30 C35 C34 118.1(2) . . ? C30 C35 C36 121.1(2) . . ? C34 C35 C36 120.7(2) . . ? C35 C30 C31 121.4(2) . . ? C35 C30 H30 119.3 . . ? C31 C30 H30 119.3 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C31 C30 118.6(2) . . ? C32 C31 C38 120.5(2) . . ? C30 C31 C38 120.9(2) . . ? C33 C37 H37A 109.5 . . ? C33 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C33 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C31 C38 H38A 109.5 . . ? C31 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C31 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C22 C21 C20 118.3(2) . . ? C22 C21 C28 121.2(2) . . ? C20 C21 C28 120.5(2) . . ? C25 C20 C21 121.5(2) . . ? C25 C20 H20 119.3 . . ? C21 C20 H20 119.3 . . ? C24 C23 C22 117.8(2) . . ? C24 C23 C27 120.8(2) . . ? C22 C23 C27 121.3(2) . . ? C24 C25 C20 118.7(2) . . ? C24 C25 C26 120.0(2) . . ? C20 C25 C26 121.3(3) . . ? C21 C22 C23 121.9(2) . . ? C21 C22 H22 119.0 . . ? C23 C22 H22 119.0 . . ? C21 C28 H28A 109.5 . . ? C21 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C21 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C23 C27 H27A 109.5 . . ? C23 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C23 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C24 C23 121.8(2) . . ? C25 C24 H24 119.1 . . ? C23 C24 H24 119.1 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C1_1 O1_1 Al1 149.9(14) . . ? O1_1 C1_1 C3_1 111.5(12) . . ? O1_1 C1_1 C2_1 109.3(11) . . ? C3_1 C1_1 C2_1 109.5(7) . . ? O1_1 C1_1 C4_1 108.1(9) . . ? C3_1 C1_1 C4_1 109.5(7) . . ? C2_1 C1_1 C4_1 108.8(6) . . ? F2_1 C2_1 F3_1 108.6(6) . . ? F2_1 C2_1 F1_1 108.4(10) . . ? F3_1 C2_1 F1_1 105.5(8) . . ? F2_1 C2_1 C1_1 110.9(7) . . ? F3_1 C2_1 C1_1 110.8(6) . . ? F1_1 C2_1 C1_1 112.5(10) . . ? F5_1 C3_1 F4_1 107.3(10) . . ? F5_1 C3_1 F6_1 106.4(6) . . ? F4_1 C3_1 F6_1 106.8(8) . . ? F5_1 C3_1 C1_1 110.6(8) . . ? F4_1 C3_1 C1_1 114.8(9) . . ? F6_1 C3_1 C1_1 110.6(6) . . ? F7_1 C4_1 F9_1 109.2(8) . . ? F7_1 C4_1 F8_1 106.4(10) . . ? F9_1 C4_1 F8_1 107.2(7) . . ? F7_1 C4_1 C1_1 110.5(9) . . ? F9_1 C4_1 C1_1 111.3(5) . . ? F8_1 C4_1 C1_1 112.1(9) . . ? C1_2 O1_2 Al1 148.6(13) . . ? O1_2 C1_2 C3_2 113.0(10) . . ? O1_2 C1_2 C2_2 105.8(9) . . ? C3_2 C1_2 C2_2 110.2(6) . . ? O1_2 C1_2 C4_2 109.8(11) . . ? C3_2 C1_2 C4_2 108.6(6) . . ? C2_2 C1_2 C4_2 109.4(6) . . ? F3_2 C2_2 F1_2 108.6(7) . . ? F3_2 C2_2 F2_2 106.3(7) . . ? F1_2 C2_2 F2_2 107.6(10) . . ? F3_2 C2_2 C1_2 110.8(5) . . ? F1_2 C2_2 C1_2 111.0(9) . . ? F2_2 C2_2 C1_2 112.2(9) . . ? F4_2 C3_2 F6_2 107.7(6) . . ? F4_2 C3_2 F5_2 107.5(6) . . ? F6_2 C3_2 F5_2 107.5(9) . . ? F4_2 C3_2 C1_2 112.3(5) . . ? F6_2 C3_2 C1_2 111.0(8) . . ? F5_2 C3_2 C1_2 110.6(8) . . ? F9_2 C4_2 F8_2 104.6(8) . . ? F9_2 C4_2 F7_2 108.4(5) . . ? F8_2 C4_2 F7_2 107.6(9) . . ? F9_2 C4_2 C1_2 111.4(6) . . ? F8_2 C4_2 C1_2 112.9(9) . . ? F7_2 C4_2 C1_2 111.5(6) . . ? C1_3 O1_3 Al1 145.6(15) . . ? O1_3 C1_3 C2_3 105.4(10) . . ? O1_3 C1_3 C4_3 110.3(10) . . ? C2_3 C1_3 C4_3 110.7(8) . . ? O1_3 C1_3 C3_3 112.3(11) . . ? C2_3 C1_3 C3_3 109.2(7) . . ? C4_3 C1_3 C3_3 108.8(7) . . ? F3_3 C2_3 F1_3 107.8(8) . . ? F3_3 C2_3 F2_3 108.1(7) . . ? F1_3 C2_3 F2_3 105.4(12) . . ? F3_3 C2_3 C1_3 111.3(6) . . ? F1_3 C2_3 C1_3 113.1(10) . . ? F2_3 C2_3 C1_3 110.9(9) . . ? F6_3 C3_3 F5_3 107.4(6) . . ? F6_3 C3_3 F4_3 107.2(7) . . ? F5_3 C3_3 F4_3 105.8(10) . . ? F6_3 C3_3 C1_3 111.6(6) . . ? F5_3 C3_3 C1_3 114.3(8) . . ? F4_3 C3_3 C1_3 110.1(10) . . ? F7_3 C4_3 F9_3 107.1(7) . . ? F7_3 C4_3 F8_3 108.2(10) . . ? F9_3 C4_3 F8_3 107.7(8) . . ? F7_3 C4_3 C1_3 111.4(8) . . ? F9_3 C4_3 C1_3 110.0(5) . . ? F8_3 C4_3 C1_3 112.3(9) . . ? C1_4 O1_4 Al1 150.0(17) . . ? O1_4 C1_4 C3_4 109.2(14) . . ? O1_4 C1_4 C2_4 111.8(12) . . ? C3_4 C1_4 C2_4 110.3(8) . . ? O1_4 C1_4 C4_4 107.4(11) . . ? C3_4 C1_4 C4_4 109.2(8) . . ? C2_4 C1_4 C4_4 108.9(8) . . ? F1_4 C2_4 F3_4 110.2(12) . . ? F1_4 C2_4 F2_4 108.2(10) . . ? F3_4 C2_4 F2_4 108.5(14) . . ? F1_4 C2_4 C1_4 112.8(7) . . ? F3_4 C2_4 C1_4 108.3(13) . . ? F2_4 C2_4 C1_4 108.8(11) . . ? F5_4 C3_4 F6_4 109.0(11) . . ? F5_4 C3_4 F4_4 107.2(11) . . ? F6_4 C3_4 F4_4 105.8(13) . . ? F5_4 C3_4 C1_4 111.5(7) . . ? F6_4 C3_4 C1_4 111.2(12) . . ? F4_4 C3_4 C1_4 111.7(11) . . ? F8_4 C4_4 F9_4 108.2(13) . . ? F8_4 C4_4 F7_4 106.5(12) . . ? F9_4 C4_4 F7_4 106.8(9) . . ? F8_4 C4_4 C1_4 112.9(13) . . ? F9_4 C4_4 C1_4 110.6(11) . . ? F7_4 C4_4 C1_4 111.6(7) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1_4 Al1 O1 C1 -74.8(9) . . . . ? O1_1 Al1 O1 C1 43.3(8) . . . . ? O1_3 Al1 O1 C1 -70.2(7) . . . . ? O2 Al1 O1 C1 169.7(3) . . . . ? O1_2 Al1 O1 C1 50.2(8) . . . . ? O1_4 Al1 O2 C5 -163.4(7) . . . . ? O1_1 Al1 O2 C5 78.1(7) . . . . ? O1 Al1 O2 C5 -41.9(3) . . . . ? O1_3 Al1 O2 C5 -164.0(6) . . . . ? O1_2 Al1 O2 C5 77.6(7) . . . . ? Al1 O2 C5 C6 -172.98(19) . . . . ? Al1 O2 C5 C8 67.7(3) . . . . ? Al1 O2 C5 C7 -53.8(3) . . . . ? O2 C5 C6 F12 44.1(2) . . . . ? C8 C5 C6 F12 164.88(18) . . . . ? C7 C5 C6 F12 -76.4(2) . . . . ? O2 C5 C6 F11 165.13(18) . . . . ? C8 C5 C6 F11 -74.0(2) . . . . ? C7 C5 C6 F11 44.7(3) . . . . ? O2 C5 C6 F10 -74.5(2) . . . . ? C8 C5 C6 F10 46.4(3) . . . . ? C7 C5 C6 F10 165.12(19) . . . . ? O2 C5 C7 F14 44.7(3) . . . . ? C6 C5 C7 F14 163.38(19) . . . . ? C8 C5 C7 F14 -78.0(2) . . . . ? O2 C5 C7 F15 165.28(19) . . . . ? C6 C5 C7 F15 -76.1(3) . . . . ? C8 C5 C7 F15 42.5(3) . . . . ? O2 C5 C7 F13 -74.0(2) . . . . ? C6 C5 C7 F13 44.6(3) . . . . ? C8 C5 C7 F13 163.24(19) . . . . ? O2 C5 C8 F17 38.0(3) . . . . ? C6 C5 C8 F17 -80.8(2) . . . . ? C7 C5 C8 F17 160.5(2) . . . . ? O2 C5 C8 F16 159.03(18) . . . . ? C6 C5 C8 F16 40.2(2) . . . . ? C7 C5 C8 F16 -78.5(2) . . . . ? O2 C5 C8 F18 -81.0(2) . . . . ? C6 C5 C8 F18 160.15(19) . . . . ? C7 C5 C8 F18 41.5(3) . . . . ? Al1 O1 C1 C2 41.7(3) . . . . ? Al1 O1 C1 C3 161.7(2) . . . . ? Al1 O1 C1 C4 -79.7(3) . . . . ? O1 C1 C2 F2 -44.5(2) . . . . ? C3 C1 C2 F2 -163.99(19) . . . . ? C4 C1 C2 F2 77.5(2) . . . . ? O1 C1 C2 F3 -165.32(18) . . . . ? C3 C1 C2 F3 75.2(2) . . . . ? C4 C1 C2 F3 -43.4(3) . . . . ? O1 C1 C2 F1 74.1(2) . . . . ? C3 C1 C2 F1 -45.4(3) . . . . ? C4 C1 C2 F1 -163.95(19) . . . . ? O1 C1 C3 F4 -44.6(3) . . . . ? C2 C1 C3 F4 76.8(2) . . . . ? C4 C1 C3 F4 -164.3(2) . . . . ? O1 C1 C3 F5 74.6(2) . . . . ? C2 C1 C3 F5 -164.04(18) . . . . ? C4 C1 C3 F5 -45.1(3) . . . . ? O1 C1 C3 F6 -165.12(18) . . . . ? C2 C1 C3 F6 -43.7(2) . . . . ? C4 C1 C3 F6 75.2(2) . . . . ? O1 C1 C4 F9 -41.1(3) . . . . ? C2 C1 C4 F9 -163.75(19) . . . . ? C3 C1 C4 F9 77.4(2) . . . . ? O1 C1 C4 F8 78.2(2) . . . . ? C2 C1 C4 F8 -44.5(3) . . . . ? C3 C1 C4 F8 -163.4(2) . . . . ? O1 C1 C4 F7 -161.6(2) . . . . ? C2 C1 C4 F7 75.8(3) . . . . ? C3 C1 C4 F7 -43.1(3) . . . . ? C35 C34 C33 C32 -0.7(4) . . . . ? C35 C34 C33 C37 177.2(2) . . . . ? C34 C33 C32 C31 1.9(4) . . . . ? C37 C33 C32 C31 -176.1(2) . . . . ? C33 C34 C35 C30 0.1(4) . . . . ? C33 C34 C35 C36 -177.9(2) . . . . ? C34 C35 C30 C31 -0.6(4) . . . . ? C36 C35 C30 C31 177.4(2) . . . . ? C33 C32 C31 C30 -2.4(4) . . . . ? C33 C32 C31 C38 175.8(2) . . . . ? C35 C30 C31 C32 1.7(4) . . . . ? C35 C30 C31 C38 -176.5(2) . . . . ? C22 C21 C20 C25 0.9(4) . . . . ? C28 C21 C20 C25 -179.2(2) . . . . ? C21 C20 C25 C24 -1.4(4) . . . . ? C21 C20 C25 C26 177.7(2) . . . . ? C20 C21 C22 C23 -0.4(4) . . . . ? C28 C21 C22 C23 179.7(2) . . . . ? C24 C23 C22 C21 0.5(4) . . . . ? C27 C23 C22 C21 -176.6(2) . . . . ? C20 C25 C24 C23 1.6(4) . . . . ? C26 C25 C24 C23 -177.6(2) . . . . ? C22 C23 C24 C25 -1.1(4) . . . . ? C27 C23 C24 C25 176.1(2) . . . . ? O1 Al1 O1_1 C1_1 -166(3) . . . . ? O1_3 Al1 O1_1 C1_1 -46(4) . . . . ? O2 Al1 O1_1 C1_1 74(3) . . . . ? Al1 O1_1 C1_1 C3_1 -51(4) . . . . ? Al1 O1_1 C1_1 C2_1 70(4) . . . . ? Al1 O1_1 C1_1 C4_1 -171(3) . . . . ? O1_1 C1_1 C2_1 F2_1 40.8(12) . . . . ? C3_1 C1_1 C2_1 F2_1 163.2(7) . . . . ? C4_1 C1_1 C2_1 F2_1 -77.1(8) . . . . ? O1_1 C1_1 C2_1 F3_1 -79.8(11) . . . . ? C3_1 C1_1 C2_1 F3_1 42.6(8) . . . . ? C4_1 C1_1 C2_1 F3_1 162.3(6) . . . . ? O1_1 C1_1 C2_1 F1_1 162.3(13) . . . . ? C3_1 C1_1 C2_1 F1_1 -75.2(11) . . . . ? C4_1 C1_1 C2_1 F1_1 44.5(11) . . . . ? O1_1 C1_1 C3_1 F5_1 41.3(13) . . . . ? C2_1 C1_1 C3_1 F5_1 -79.8(10) . . . . ? C4_1 C1_1 C3_1 F5_1 160.9(8) . . . . ? O1_1 C1_1 C3_1 F4_1 162.8(12) . . . . ? C2_1 C1_1 C3_1 F4_1 41.8(10) . . . . ? C4_1 C1_1 C3_1 F4_1 -77.5(10) . . . . ? O1_1 C1_1 C3_1 F6_1 -76.3(11) . . . . ? C2_1 C1_1 C3_1 F6_1 162.6(6) . . . . ? C4_1 C1_1 C3_1 F6_1 43.3(8) . . . . ? O1_1 C1_1 C4_1 F7_1 46.0(15) . . . . ? C3_1 C1_1 C4_1 F7_1 -75.7(11) . . . . ? C2_1 C1_1 C4_1 F7_1 164.6(9) . . . . ? O1_1 C1_1 C4_1 F9_1 -75.5(12) . . . . ? C3_1 C1_1 C4_1 F9_1 162.8(6) . . . . ? C2_1 C1_1 C4_1 F9_1 43.1(8) . . . . ? O1_1 C1_1 C4_1 F8_1 164.5(13) . . . . ? C3_1 C1_1 C4_1 F8_1 42.8(10) . . . . ? C2_1 C1_1 C4_1 F8_1 -76.9(10) . . . . ? O1_4 Al1 O1_2 C1_2 -26(3) . . . . ? O1 Al1 O1_2 C1_2 -153(3) . . . . ? O2 Al1 O1_2 C1_2 89(3) . . . . ? Al1 O1_2 C1_2 C3_2 -35(3) . . . . ? Al1 O1_2 C1_2 C2_2 -156(3) . . . . ? Al1 O1_2 C1_2 C4_2 86(3) . . . . ? O1_2 C1_2 C2_2 F3_2 78.0(11) . . . . ? C3_2 C1_2 C2_2 F3_2 -44.4(8) . . . . ? C4_2 C1_2 C2_2 F3_2 -163.8(5) . . . . ? O1_2 C1_2 C2_2 F1_2 -42.8(13) . . . . ? C3_2 C1_2 C2_2 F1_2 -165.2(9) . . . . ? C4_2 C1_2 C2_2 F1_2 75.4(10) . . . . ? O1_2 C1_2 C2_2 F2_2 -163.3(12) . . . . ? C3_2 C1_2 C2_2 F2_2 74.2(10) . . . . ? C4_2 C1_2 C2_2 F2_2 -45.1(10) . . . . ? O1_2 C1_2 C3_2 F4_2 80.7(12) . . . . ? C2_2 C1_2 C3_2 F4_2 -161.2(6) . . . . ? C4_2 C1_2 C3_2 F4_2 -41.4(8) . . . . ? O1_2 C1_2 C3_2 F6_2 -158.6(12) . . . . ? C2_2 C1_2 C3_2 F6_2 -40.6(9) . . . . ? C4_2 C1_2 C3_2 F6_2 79.2(9) . . . . ? O1_2 C1_2 C3_2 F5_2 -39.4(13) . . . . ? C2_2 C1_2 C3_2 F5_2 78.7(8) . . . . ? C4_2 C1_2 C3_2 F5_2 -161.5(7) . . . . ? O1_2 C1_2 C4_2 F9_2 72.6(10) . . . . ? C3_2 C1_2 C4_2 F9_2 -163.4(6) . . . . ? C2_2 C1_2 C4_2 F9_2 -43.1(8) . . . . ? O1_2 C1_2 C4_2 F8_2 -170.0(11) . . . . ? C3_2 C1_2 C4_2 F8_2 -46.0(10) . . . . ? C2_2 C1_2 C4_2 F8_2 74.3(10) . . . . ? O1_2 C1_2 C4_2 F7_2 -48.6(11) . . . . ? C3_2 C1_2 C4_2 F7_2 75.4(8) . . . . ? C2_2 C1_2 C4_2 F7_2 -164.3(7) . . . . ? O1_1 Al1 O1_3 C1_3 153(2) . . . . ? O1 Al1 O1_3 C1_3 -92(2) . . . . ? O2 Al1 O1_3 C1_3 27(3) . . . . ? Al1 O1_3 C1_3 C2_3 150(2) . . . . ? Al1 O1_3 C1_3 C4_3 -90(2) . . . . ? Al1 O1_3 C1_3 C3_3 31(3) . . . . ? O1_3 C1_3 C2_3 F3_3 -76.7(10) . . . . ? C4_3 C1_3 C2_3 F3_3 164.0(6) . . . . ? C3_3 C1_3 C2_3 F3_3 44.2(9) . . . . ? O1_3 C1_3 C2_3 F1_3 161.8(13) . . . . ? C4_3 C1_3 C2_3 F1_3 42.5(12) . . . . ? C3_3 C1_3 C2_3 F1_3 -77.3(13) . . . . ? O1_3 C1_3 C2_3 F2_3 43.7(12) . . . . ? C4_3 C1_3 C2_3 F2_3 -75.6(10) . . . . ? C3_3 C1_3 C2_3 F2_3 164.5(9) . . . . ? O1_3 C1_3 C3_3 F6_3 -81.3(11) . . . . ? C2_3 C1_3 C3_3 F6_3 162.1(6) . . . . ? C4_3 C1_3 C3_3 F6_3 41.1(9) . . . . ? O1_3 C1_3 C3_3 F5_3 156.5(12) . . . . ? C2_3 C1_3 C3_3 F5_3 39.9(11) . . . . ? C4_3 C1_3 C3_3 F5_3 -81.1(10) . . . . ? O1_3 C1_3 C3_3 F4_3 37.6(14) . . . . ? C2_3 C1_3 C3_3 F4_3 -79.0(11) . . . . ? C4_3 C1_3 C3_3 F4_3 160.0(9) . . . . ? O1_3 C1_3 C4_3 F7_3 46.4(13) . . . . ? C2_3 C1_3 C4_3 F7_3 162.7(9) . . . . ? C3_3 C1_3 C4_3 F7_3 -77.2(10) . . . . ? O1_3 C1_3 C4_3 F9_3 -72.2(11) . . . . ? C2_3 C1_3 C4_3 F9_3 44.1(9) . . . . ? C3_3 C1_3 C4_3 F9_3 164.2(6) . . . . ? O1_3 C1_3 C4_3 F8_3 167.8(12) . . . . ? C2_3 C1_3 C4_3 F8_3 -75.8(11) . . . . ? C3_3 C1_3 C4_3 F8_3 44.2(11) . . . . ? O1 Al1 O1_4 C1_4 -81(3) . . . . ? O2 Al1 O1_4 C1_4 36(3) . . . . ? O1_2 Al1 O1_4 C1_4 154(3) . . . . ? Al1 O1_4 C1_4 C3_4 -63(3) . . . . ? Al1 O1_4 C1_4 C2_4 59(4) . . . . ? Al1 O1_4 C1_4 C4_4 179(3) . . . . ? O1_4 C1_4 C2_4 F1_4 76.1(14) . . . . ? C3_4 C1_4 C2_4 F1_4 -162.2(7) . . . . ? C4_4 C1_4 C2_4 F1_4 -42.4(11) . . . . ? O1_4 C1_4 C2_4 F3_4 -46.1(19) . . . . ? C3_4 C1_4 C2_4 F3_4 75.6(15) . . . . ? C4_4 C1_4 C2_4 F3_4 -164.5(14) . . . . ? O1_4 C1_4 C2_4 F2_4 -163.8(16) . . . . ? C3_4 C1_4 C2_4 F2_4 -42.1(13) . . . . ? C4_4 C1_4 C2_4 F2_4 77.7(13) . . . . ? O1_4 C1_4 C3_4 F5_4 81.5(12) . . . . ? C2_4 C1_4 C3_4 F5_4 -41.7(11) . . . . ? C4_4 C1_4 C3_4 F5_4 -161.4(7) . . . . ? O1_4 C1_4 C3_4 F6_4 -156.5(14) . . . . ? C2_4 C1_4 C3_4 F6_4 80.2(13) . . . . ? C4_4 C1_4 C3_4 F6_4 -39.5(14) . . . . ? O1_4 C1_4 C3_4 F4_4 -38.5(16) . . . . ? C2_4 C1_4 C3_4 F4_4 -161.7(12) . . . . ? C4_4 C1_4 C3_4 F4_4 78.6(14) . . . . ? O1_4 C1_4 C4_4 F8_4 -167.5(16) . . . . ? C3_4 C1_4 C4_4 F8_4 74.2(14) . . . . ? C2_4 C1_4 C4_4 F8_4 -46.3(15) . . . . ? O1_4 C1_4 C4_4 F9_4 -46.1(16) . . . . ? C3_4 C1_4 C4_4 F9_4 -164.3(11) . . . . ? C2_4 C1_4 C4_4 F9_4 75.1(13) . . . . ? O1_4 C1_4 C4_4 F7_4 72.6(13) . . . . ? C3_4 C1_4 C4_4 F7_4 -45.6(10) . . . . ? C2_4 C1_4 C4_4 F7_4 -166.2(7) . . . . ? _refine_diff_density_max 0.406 _refine_diff_density_min -0.689 _refine_diff_density_rms 0.073 _shelx_res_file ; TITL p21c in P2(1)/c p21c.res created by SHELXL-2018/3 at 13:19:54 on 08-Aug-2019 CELL 0.71073 10.5086 20.9035 20.5072 90 94.13 90 ZERR 4 0.0003 0.0005 0.0005 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H O F AL GA UNIT 136 96 16 144 4 4 REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]- REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite REM https://doi.org/10.1107/S1600576718004508 SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4 SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4 SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4 SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4 SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7 SADI_CCF3 0.02 O1 C1 SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1 SIMU_CCF3 O1 > F9 RIGU_CCF3 O1 > F9 SAME_CCF3 O1 > F9 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! ACTA CONF L.S. 1 PLAN 20 SADI Al1 O1_* TEMP -173.18 BOND $H SIZE 0.11 0.10 0.99 fmap 2 SIMU 0.03 0.06 1 REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C4 ON O2 C5 C7 OCC 11 RESI CCF3 WGHT 0.049300 FVAR 0.08684 0.48166 0.55902 GA1 6 0.639513 0.561736 0.237758 11.00000 0.02411 0.02509 = 0.02491 0.00000 -0.00158 0.00159 AL1 5 0.064281 0.260190 0.478724 11.00000 0.01606 0.01976 = 0.01369 -0.00007 -0.00220 0.00124 O1 3 0.120467 0.336570 0.494130 11.00000 0.01593 0.02187 = 0.02317 -0.00115 -0.00225 -0.00160 O2 3 -0.097354 0.260914 0.489317 11.00000 0.01700 0.02602 = 0.01665 -0.00417 0.00040 0.00073 F10 4 -0.362563 0.278257 0.447769 11.00000 0.02265 0.04196 = 0.02735 0.00097 -0.01014 0.00190 F11 4 -0.404361 0.257815 0.547038 11.00000 0.02062 0.04885 = 0.03555 -0.00163 0.00538 -0.00228 F12 4 -0.301423 0.189571 0.492526 11.00000 0.02691 0.02714 = 0.04239 -0.00400 -0.00180 -0.00535 F13 4 -0.175183 0.202424 0.610080 11.00000 0.04034 0.04365 = 0.02848 0.01315 0.00120 0.00379 F14 4 -0.031518 0.275541 0.616640 11.00000 0.02288 0.05771 = 0.02207 -0.00630 -0.00811 0.00749 F15 4 -0.222344 0.297022 0.641449 11.00000 0.03254 0.06818 = 0.01960 -0.00712 0.00369 0.01577 F16 4 -0.313278 0.377295 0.540565 11.00000 0.02354 0.03308 = 0.04458 -0.00660 -0.00017 0.00939 F17 4 -0.189442 0.376065 0.461252 11.00000 0.04569 0.02834 = 0.03492 0.00598 0.00448 0.00192 F18 4 -0.110398 0.386667 0.560069 11.00000 0.02680 0.03300 = 0.04594 -0.01528 -0.00147 -0.00436 C5 1 -0.187321 0.282851 0.527506 11.00000 0.01747 0.02239 = 0.01764 -0.00030 -0.00196 0.00122 C6 1 -0.315963 0.251671 0.503988 11.00000 0.02202 0.02833 = 0.02384 0.00047 0.00088 0.00067 C7 1 -0.154299 0.264421 0.600364 11.00000 0.02018 0.03755 = 0.02243 -0.00178 -0.00027 0.00597 C8 1 -0.201069 0.356755 0.522178 11.00000 0.02168 0.02902 = 0.02940 -0.00587 0.00039 0.00035 C1 1 0.223139 0.375179 0.503814 11.00000 0.01563 0.02218 = 0.02106 0.00104 -0.00347 -0.00051 C2 1 0.325770 0.359140 0.456114 11.00000 0.02162 0.02860 = 0.03030 -0.00068 -0.00039 -0.00063 F1 4 0.290695 0.379726 0.395762 11.00000 0.03938 0.04638 = 0.02532 0.00201 0.00753 -0.00334 F2 4 0.342786 0.296339 0.451998 11.00000 0.02516 0.03092 = 0.04945 -0.00951 0.00445 0.00466 F3 4 0.439106 0.385305 0.473513 11.00000 0.01746 0.04354 = 0.05143 -0.00543 0.00374 -0.00641 C3 1 0.178864 0.445110 0.492597 11.00000 0.02221 0.02551 = 0.02731 0.00163 -0.00199 -0.00088 F4 4 0.100278 0.449626 0.439084 11.00000 0.03712 0.03267 = 0.03459 0.00784 -0.01231 0.00733 F5 4 0.116024 0.466252 0.542727 11.00000 0.03131 0.02826 = 0.03896 -0.00874 0.00246 0.00367 F6 4 0.276147 0.485252 0.485743 11.00000 0.03304 0.02488 = 0.04649 0.00509 0.00086 -0.00681 C4 1 0.282171 0.368632 0.575530 11.00000 0.02733 0.02969 = 0.02610 0.00067 -0.00750 -0.00362 F7 4 0.358327 0.417827 0.593769 11.00000 0.03452 0.03947 = 0.03403 -0.00366 -0.01521 -0.00995 F8 4 0.351892 0.315202 0.582799 11.00000 0.03636 0.03419 = 0.04108 0.00793 -0.02040 0.00475 F9 4 0.192063 0.365523 0.617272 11.00000 0.04144 0.05384 = 0.02015 0.00217 0.00000 -0.00931 C34 1 0.369703 0.548728 0.213201 11.00000 0.02002 0.02249 = 0.03079 -0.00487 -0.00290 0.00113 AFIX 43 H34 2 0.340368 0.506496 0.203866 11.00000 -1.20000 AFIX 0 C33 1 0.380575 0.569536 0.277905 11.00000 0.01599 0.03244 = 0.02433 0.00128 -0.00203 0.00415 C32 1 0.425173 0.631355 0.290545 11.00000 0.01543 0.03210 = 0.02656 -0.00924 -0.00400 0.00558 AFIX 43 H32 2 0.435587 0.645809 0.334526 11.00000 -1.20000 AFIX 0 C35 1 0.400676 0.588144 0.161618 11.00000 0.01782 0.02848 = 0.02229 -0.00165 -0.00583 0.00284 C30 1 0.443758 0.649851 0.176371 11.00000 0.02026 0.02429 = 0.02614 0.00456 -0.00252 0.00409 AFIX 43 H30 2 0.466094 0.677168 0.141976 11.00000 -1.20000 AFIX 0 C36 1 0.383709 0.565133 0.092086 11.00000 0.04297 0.03599 = 0.02259 -0.00274 -0.00392 0.00016 AFIX 137 H36A 2 0.294883 0.571492 0.075369 11.00000 -1.50000 H36B 2 0.404980 0.519546 0.090375 11.00000 -1.50000 H36C 2 0.440202 0.589360 0.065185 11.00000 -1.50000 AFIX 0 C31 1 0.454835 0.672445 0.240675 11.00000 0.01654 0.02497 = 0.03564 -0.00430 -0.00380 0.00410 C37 1 0.341145 0.527432 0.332519 11.00000 0.02650 0.04351 = 0.02841 0.00163 0.00199 -0.00427 AFIX 137 H37A 2 0.409049 0.526804 0.367870 11.00000 -1.50000 H37B 2 0.326063 0.483871 0.316065 11.00000 -1.50000 H37C 2 0.262663 0.544219 0.349164 11.00000 -1.50000 AFIX 0 C38 1 0.494310 0.740494 0.255563 11.00000 0.03632 0.02783 = 0.04824 -0.00734 -0.00686 -0.00104 AFIX 137 H38A 2 0.530123 0.759372 0.217156 11.00000 -1.50000 H38B 2 0.558750 0.741073 0.292562 11.00000 -1.50000 H38C 2 0.419731 0.765295 0.266654 11.00000 -1.50000 AFIX 0 C21 1 0.721927 0.447952 0.167561 11.00000 0.02895 0.02287 = 0.02623 -0.00352 -0.00154 0.00705 C20 1 0.838294 0.474763 0.190372 11.00000 0.02348 0.02997 = 0.02889 0.00415 0.00468 0.00696 AFIX 43 H20 2 0.894183 0.490749 0.159808 11.00000 -1.20000 AFIX 0 C23 1 0.673450 0.429166 0.280511 11.00000 0.03008 0.01946 = 0.02967 0.00331 0.00335 0.00508 C25 1 0.874370 0.478621 0.256918 11.00000 0.01977 0.02800 = 0.03489 0.00295 -0.00733 0.00368 C22 1 0.641003 0.425694 0.213106 11.00000 0.02685 0.02164 = 0.03419 -0.00071 -0.00333 0.00175 AFIX 43 H22 2 0.561275 0.407572 0.198152 11.00000 -1.20000 AFIX 0 C28 1 0.685659 0.443537 0.095305 11.00000 0.05025 0.03680 = 0.02585 -0.00651 -0.00449 0.00286 AFIX 137 H28A 2 0.672163 0.486642 0.077326 11.00000 -1.50000 H28B 2 0.606897 0.418637 0.088035 11.00000 -1.50000 H28C 2 0.754316 0.422459 0.073534 11.00000 -1.50000 AFIX 0 C27 1 0.588442 0.401782 0.328927 11.00000 0.04255 0.04060 = 0.03940 0.00848 0.00638 -0.00202 AFIX 137 H27A 2 0.582419 0.431842 0.365247 11.00000 -1.50000 H27B 2 0.623985 0.361147 0.345669 11.00000 -1.50000 H27C 2 0.503252 0.394423 0.307573 11.00000 -1.50000 AFIX 0 C24 1 0.790628 0.456425 0.301104 11.00000 0.03217 0.02718 = 0.02312 0.00019 -0.00473 0.00901 AFIX 43 H24 2 0.813753 0.459894 0.346610 11.00000 -1.20000 AFIX 0 C26 1 1.002697 0.505428 0.281386 11.00000 0.02884 0.06250 = 0.05037 0.00713 -0.01300 -0.00248 AFIX 137 H26A 2 1.045652 0.523124 0.244548 11.00000 -1.50000 H26B 2 1.055103 0.471240 0.302077 11.00000 -1.50000 H26C 2 0.990498 0.539293 0.313390 11.00000 -1.50000 AFIX 0 RESI 1 CCF3 PART 1 21 O1 3 0.158116 0.209440 0.527868 21.00000 0.02050 0.01868 = 0.02168 -0.00158 -0.00103 0.00599 C1 1 0.198917 0.149539 0.543482 21.00000 0.01946 0.01474 = 0.02428 0.00294 -0.00450 -0.00247 C2 1 0.283612 0.124886 0.490301 21.00000 0.04444 0.02582 = 0.02820 0.00177 -0.00017 0.00923 F1 4 0.355607 0.074917 0.510523 21.00000 0.04680 0.02789 = 0.02715 -0.00410 -0.00120 0.01279 F2 4 0.359474 0.170557 0.471489 21.00000 0.04020 0.03683 = 0.04494 0.00719 0.01805 0.01211 F3 4 0.212121 0.104106 0.438134 21.00000 0.08032 0.03917 = 0.02899 -0.01184 -0.02126 0.02445 C3 1 0.086523 0.103451 0.549644 21.00000 0.02256 0.03133 = 0.06315 0.01391 -0.00639 0.00098 F4 4 0.116911 0.041210 0.547418 21.00000 0.03360 0.02764 = 0.10523 0.02060 -0.00819 -0.00168 F5 4 -0.005096 0.114171 0.501983 21.00000 0.03159 0.03579 = 0.09659 0.00890 -0.03322 -0.00876 F6 4 0.032525 0.113022 0.606778 21.00000 0.04081 0.05296 = 0.08383 0.03214 0.03061 0.00247 C4 1 0.280511 0.152811 0.609857 21.00000 0.03674 0.02719 = 0.02379 0.00582 -0.00734 0.00815 F7 4 0.222458 0.187887 0.652499 21.00000 0.06642 0.04760 = 0.01612 0.00373 -0.00471 0.02228 F8 4 0.298382 0.094478 0.637285 21.00000 0.04914 0.03141 = 0.02861 0.01155 -0.00999 0.01290 F9 4 0.394940 0.177208 0.602404 21.00000 0.02817 0.03932 = 0.04517 -0.00403 -0.01888 0.00199 PART 0 RESI 0 RESI 2 CCF3 PART 2 -21 O1 3 0.141152 0.206954 0.532906 -21.00000 0.02154 0.02660 = 0.01301 0.00605 0.00036 0.00536 C1 1 0.182476 0.146664 0.545905 -21.00000 0.01959 0.02444 = 0.02081 -0.00004 -0.00354 0.00830 C2 1 0.192791 0.140574 0.621295 -21.00000 0.04239 0.02784 = 0.02407 0.00709 -0.00750 0.00144 F1 4 0.245159 0.192794 0.649228 -21.00000 0.05192 0.03851 = 0.03219 -0.00503 -0.01878 -0.00515 F2 4 0.263844 0.090264 0.641963 -21.00000 0.05995 0.04467 = 0.04097 0.01619 -0.01453 0.01435 F3 4 0.078612 0.131920 0.643533 -21.00000 0.05666 0.04942 = 0.03368 0.01037 0.01876 0.00378 C3 1 0.091502 0.094998 0.515319 -21.00000 0.02772 0.03062 = 0.03627 -0.00034 -0.00447 0.00208 F4 4 0.107888 0.085451 0.452550 -21.00000 0.05337 0.03851 = 0.03375 -0.01256 -0.00957 0.00632 F5 4 -0.029823 0.112021 0.519982 -21.00000 0.02255 0.04371 = 0.06271 -0.00443 -0.00584 -0.00350 F6 4 0.109204 0.039177 0.546028 -21.00000 0.05249 0.02459 = 0.04717 -0.00159 -0.00648 -0.00348 C4 1 0.316177 0.137057 0.519953 -21.00000 0.03160 0.02632 = 0.04985 0.00988 0.00709 0.00422 F7 4 0.319204 0.157497 0.458120 -21.00000 0.04428 0.04449 = 0.04363 0.01637 0.01909 0.01368 F8 4 0.354086 0.075879 0.521731 -21.00000 0.02978 0.03600 = 0.05355 0.01144 0.00725 0.02068 F9 4 0.405829 0.168081 0.556633 -21.00000 0.02253 0.03777 = 0.09009 0.00410 -0.00673 -0.00316 PART 0 RESI 0 RESI 3 CF3 PART 1 31 O1 3 0.088009 0.235057 0.400323 31.00000 0.01783 0.04573 = 0.00869 -0.00148 -0.00187 0.00579 C1 1 0.036601 0.231526 0.336795 31.00000 0.01439 0.03007 = 0.01760 0.00177 -0.00796 0.00601 C2 1 0.150456 0.233233 0.294475 31.00000 0.03966 0.04027 = 0.01784 -0.00484 -0.00299 0.00885 F1 4 0.121813 0.211741 0.232851 31.00000 0.04217 0.05907 = 0.01186 -0.00513 0.00126 0.00289 F2 4 0.246268 0.194482 0.319706 31.00000 0.02770 0.05345 = 0.02902 -0.00349 -0.00330 0.01753 F3 4 0.196637 0.292061 0.290376 31.00000 0.04429 0.04775 = 0.02860 0.00194 0.00559 -0.01265 C3 1 -0.052758 0.288678 0.318386 31.00000 0.03433 0.03997 = 0.02019 -0.00381 -0.00608 0.01194 F4 4 -0.005252 0.342910 0.346674 31.00000 0.05005 0.02721 = 0.02838 -0.00388 -0.01218 0.01289 F5 4 -0.067350 0.301071 0.253701 31.00000 0.04237 0.04063 = 0.01580 0.00072 -0.00455 0.01324 F6 4 -0.169163 0.279844 0.339280 31.00000 0.02397 0.06496 = 0.03144 -0.00006 -0.00465 0.01722 C4 1 -0.039324 0.168633 0.325780 31.00000 0.03251 0.04328 = 0.02358 -0.00223 -0.01144 -0.00482 F7 4 -0.114204 0.158182 0.373065 31.00000 0.02874 0.05075 = 0.02800 -0.00309 0.00085 -0.01888 F8 4 -0.112337 0.168639 0.268132 31.00000 0.05439 0.04951 = 0.02843 0.00051 -0.02203 -0.00828 F9 4 0.041390 0.118709 0.324856 31.00000 0.05483 0.03231 = 0.03803 -0.00747 -0.01069 0.00558 RESI 0 PART 0 REM rem dsr put oc(cf3)3 with o1 c1 c2 c3 c4 on O1_3 c1_3 q6 Q4 q7 resi ccf3 = RESI CCF3 4 PART 2 -31 O1 3 0.075037 0.235472 0.399642 -31.00000 0.01483 0.01988 = 0.01936 -0.00537 -0.00515 0.00401 C1 1 0.028467 0.234636 0.336927 -31.00000 0.02276 0.03631 = 0.01088 -0.01024 -0.00014 0.00360 C2 1 0.018823 0.302575 0.307550 -31.00000 0.04584 0.04118 = 0.01895 -0.00004 -0.00887 0.00579 F1 4 0.130216 0.325520 0.293384 -31.00000 0.06165 0.04315 = 0.03523 0.00834 -0.00132 -0.01151 F2 4 -0.057099 0.300843 0.252783 -31.00000 0.07766 0.07178 = 0.03090 0.00192 -0.02837 0.02572 F3 4 -0.033762 0.340595 0.350034 -31.00000 0.06341 0.04441 = 0.03875 -0.00805 -0.01440 0.02592 C3 1 -0.103615 0.202225 0.332317 -31.00000 0.02811 0.06081 = 0.01472 -0.00626 -0.00374 -0.00662 F4 4 -0.107376 0.152443 0.373201 -31.00000 0.05208 0.07245 = 0.04910 0.01735 -0.01033 -0.02066 F5 4 -0.194206 0.242390 0.347085 -31.00000 0.01951 0.08324 = 0.03137 -0.01427 -0.00645 0.00711 F6 4 -0.132273 0.178712 0.272707 -31.00000 0.03515 0.08244 = 0.02549 -0.02100 -0.00626 -0.01881 C4 1 0.121559 0.194396 0.298133 -31.00000 0.02977 0.04522 = 0.01581 -0.00537 -0.00066 0.01105 F7 4 0.112457 0.132062 0.311376 -31.00000 0.05692 0.03833 = 0.03446 -0.00577 0.00171 0.01875 F8 4 0.099919 0.200371 0.233993 -31.00000 0.04332 0.07022 = 0.01665 -0.01039 0.00323 0.01545 F9 4 0.241722 0.211230 0.314172 -31.00000 0.02020 0.06500 = 0.02837 -0.00278 0.00498 0.01667 PART 0 RESI 0 HKLF 4 REM p21c in P2(1)/c REM wR2 = 0.100809, GooF = S = 1.01523, Restrained GooF = 0.94652 for all data REM R1 = 0.039983 for 7085 Fo > 4sig(Fo) and 0.079441 for all 10786 data REM 945 parameters refined using 1924 restraints END WGHT 0.0493 0.0000 REM Highest difference peak 0.406, deepest hole -0.689, 1-sigma level 0.073 Q1 1 0.6918 0.6019 0.2176 11.00000 0.05 0.41 Q2 1 0.7506 0.5647 0.2192 11.00000 0.05 0.36 Q3 1 0.6807 0.5285 0.2072 11.00000 0.05 0.36 Q4 1 0.7401 0.4707 0.0667 11.00000 0.05 0.35 Q5 1 0.2756 0.3717 0.4871 11.00000 0.05 0.33 Q6 1 0.6860 0.3929 0.0901 11.00000 0.05 0.33 Q7 1 0.5918 0.5882 0.2737 11.00000 0.05 0.32 Q8 1 0.6394 0.4370 0.3132 11.00000 0.05 0.31 Q9 1 -0.1802 0.3161 0.5156 11.00000 0.05 0.31 Q10 1 0.1829 0.3571 0.4989 11.00000 0.05 0.31 Q11 1 -0.1286 0.2540 0.4775 11.00000 0.05 0.30 Q12 1 0.5863 0.6685 0.2340 11.00000 0.05 0.30 Q13 1 0.5938 0.5394 0.2789 11.00000 0.05 0.30 Q14 1 0.1385 0.3033 0.4745 11.00000 0.05 0.30 Q15 1 -0.1350 0.2674 0.5111 11.00000 0.05 0.29 Q16 1 0.5874 0.5160 0.2606 11.00000 0.05 0.29 Q17 1 0.3484 0.5659 0.2460 11.00000 0.05 0.29 Q18 1 0.8795 0.5410 0.3472 11.00000 0.05 0.28 Q19 1 -0.1713 0.2796 0.5595 11.00000 0.05 0.28 Q20 1 0.1928 0.4095 0.5090 11.00000 0.05 0.27 ; _shelx_res_checksum 64461 Fastmolwidget-version-0.5.1/tests/test-data/ntd106c-P-1-final.cif000066400000000000000000000375661516714232100243500ustar00rootroot00000000000000 data_p-1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H19 N O4' _chemical_formula_weight 313.34 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting TRICLINIC _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.9492(7) _cell_length_b 8.9757(8) _cell_length_c 11.3745(10) _cell_angle_alpha 106.9740(10) _cell_angle_beta 91.9630(10) _cell_angle_gamma 103.4560(10) _cell_volume 750.33(11) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8241 _cell_measurement_theta_min 2.453 _cell_measurement_theta_max 28.416 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 332 _exptl_absorpt_coefficient_mu 0.098 _exptl_absorpt_correction_type multiscan _exptl_absorpt_correction_T_min 0.9168 _exptl_absorpt_correction_T_max 0.9804 _exptl_absorpt_process_details 'SADABS-2008/2' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'INCOATEC Mo Microsource' _diffrn_radiation_monochromator 'INCOATEC mirror optics' _diffrn_measurement_device_type 'Bruker Smart Apex II with D8-Goniometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 15766 _diffrn_reflns_av_R_equivalents 0.0327 _diffrn_reflns_av_sigmaI/netI 0.0207 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 26.73 _reflns_number_total 3174 _reflns_number_gt 2933 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2008.3' _computing_cell_refinement 'SAINT V7.61A' _computing_data_reduction 'SAINT V7.61A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'XSHELL in SHELXTL-97' _computing_publication_material 'XSHELL in SHELXTL-97' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.3210P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3174 _refine_ls_number_parameters 210 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0427 _refine_ls_R_factor_gt 0.0401 _refine_ls_wR_factor_ref 0.1096 _refine_ls_wR_factor_gt 0.1072 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.32157(12) 0.42645(11) 0.40201(8) 0.0282(2) Uani 1 1 d . . . O2 O 0.54201(16) -0.12924(13) 0.32826(13) 0.0482(3) Uani 1 1 d . . . O3 O 0.83317(12) -0.05210(11) -0.11576(8) 0.0261(2) Uani 1 1 d . . . O4 O 0.86507(13) 0.18478(12) -0.20901(8) 0.0289(2) Uani 1 1 d . . . N1 N 0.56519(14) 0.38637(12) 0.30836(9) 0.0211(2) Uani 1 1 d . . . C1 C 0.42648(16) 0.34569(15) 0.36815(11) 0.0222(3) Uani 1 1 d . . . C2 C 0.42476(17) 0.18460(15) 0.38545(12) 0.0254(3) Uani 1 1 d . . . H2A H 0.3059 0.1121 0.3655 0.030 Uiso 1 1 calc R . . H2B H 0.4681 0.1979 0.4715 0.030 Uiso 1 1 calc R . . C3 C 0.54725(16) 0.11870(14) 0.29432(11) 0.0208(3) Uani 1 1 d . . . H3 H 0.4756 0.0585 0.2130 0.025 Uiso 1 1 calc R . . C4 C 0.63097(18) 0.00187(15) 0.33184(12) 0.0264(3) Uani 1 1 d . . . C5 C 0.8186(2) 0.04935(18) 0.36961(14) 0.0345(3) Uani 1 1 d . . . H5 H 0.8735 -0.0280 0.3841 0.041 Uiso 1 1 calc R . . C6 C 0.91452(18) 0.19783(18) 0.38426(12) 0.0296(3) Uani 1 1 d . . . H6 H 1.0366 0.2205 0.4046 0.036 Uiso 1 1 calc R . . C7 C 0.83951(16) 0.33035(15) 0.37026(11) 0.0238(3) Uani 1 1 d . . . H7A H 0.9278 0.4055 0.3415 0.029 Uiso 1 1 calc R . . H7B H 0.8130 0.3910 0.4522 0.029 Uiso 1 1 calc R . . C8 C 0.67149(15) 0.27029(14) 0.27828(11) 0.0188(2) Uani 1 1 d . . . C9 C 0.71487(15) 0.24928(14) 0.14600(11) 0.0194(2) Uani 1 1 d . . . C10 C 0.75270(15) 0.10611(14) 0.07692(11) 0.0208(3) Uani 1 1 d . . . H10 H 0.7476 0.0220 0.1126 0.025 Uiso 1 1 calc R . . C11 C 0.79724(16) 0.08507(15) -0.04215(11) 0.0218(3) Uani 1 1 d . . . C12 C 0.81063(16) 0.21196(16) -0.09377(11) 0.0231(3) Uani 1 1 d . . . C13 C 0.76882(16) 0.35124(15) -0.02666(12) 0.0237(3) Uani 1 1 d . . . H13 H 0.7741 0.4353 -0.0625 0.028 Uiso 1 1 calc R . . C14 C 0.71868(16) 0.37182(14) 0.09308(11) 0.0218(3) Uani 1 1 d . . . C15 C 0.65942(19) 0.52166(15) 0.15605(12) 0.0267(3) Uani 1 1 d . . . H15A H 0.5495 0.5175 0.1101 0.032 Uiso 1 1 calc R . . H15B H 0.7478 0.6172 0.1516 0.032 Uiso 1 1 calc R . . C16 C 0.63037(19) 0.54228(15) 0.29108(12) 0.0265(3) Uani 1 1 d . . . H16A H 0.7414 0.5993 0.3444 0.032 Uiso 1 1 calc R . . H16B H 0.5457 0.6080 0.3154 0.032 Uiso 1 1 calc R . . C17 C 0.8691(2) 0.30814(18) -0.26608(13) 0.0334(3) Uani 1 1 d . . . H17A H 0.7522 0.3247 -0.2740 0.050 Uiso 1 1 calc R . . H17B H 0.9084 0.2754 -0.3483 0.050 Uiso 1 1 calc R . . H17C H 0.9495 0.4087 -0.2150 0.050 Uiso 1 1 calc R . . C18 C 0.78883(17) -0.19135(15) -0.07490(12) 0.0264(3) Uani 1 1 d . . . H18A H 0.8596 -0.1712 0.0031 0.040 Uiso 1 1 calc R . . H18B H 0.8113 -0.2838 -0.1376 0.040 Uiso 1 1 calc R . . H18C H 0.6653 -0.2144 -0.0622 0.040 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0269(5) 0.0302(5) 0.0281(5) 0.0047(4) 0.0051(4) 0.0136(4) O2 0.0516(7) 0.0256(5) 0.0717(8) 0.0256(5) -0.0023(6) 0.0059(5) O3 0.0308(5) 0.0255(5) 0.0234(4) 0.0056(4) 0.0059(4) 0.0119(4) O4 0.0344(5) 0.0324(5) 0.0225(5) 0.0112(4) 0.0098(4) 0.0091(4) N1 0.0259(5) 0.0176(5) 0.0224(5) 0.0069(4) 0.0052(4) 0.0091(4) C1 0.0241(6) 0.0229(6) 0.0179(5) 0.0033(4) 0.0012(4) 0.0070(5) C2 0.0286(7) 0.0231(6) 0.0258(6) 0.0087(5) 0.0087(5) 0.0070(5) C3 0.0229(6) 0.0189(6) 0.0215(6) 0.0077(5) 0.0038(5) 0.0050(5) C4 0.0368(7) 0.0202(6) 0.0257(6) 0.0096(5) 0.0060(5) 0.0105(5) C5 0.0407(8) 0.0347(8) 0.0360(7) 0.0147(6) 0.0010(6) 0.0205(6) C6 0.0254(7) 0.0405(8) 0.0264(6) 0.0122(6) 0.0019(5) 0.0128(6) C7 0.0231(6) 0.0251(6) 0.0218(6) 0.0066(5) 0.0021(5) 0.0045(5) C8 0.0217(6) 0.0163(5) 0.0200(6) 0.0064(4) 0.0033(4) 0.0066(4) C9 0.0186(5) 0.0198(6) 0.0203(6) 0.0074(4) 0.0019(4) 0.0044(4) C10 0.0212(6) 0.0208(6) 0.0221(6) 0.0081(5) 0.0020(5) 0.0066(5) C11 0.0201(6) 0.0223(6) 0.0223(6) 0.0050(5) 0.0020(4) 0.0066(5) C12 0.0207(6) 0.0287(6) 0.0195(6) 0.0086(5) 0.0027(4) 0.0039(5) C13 0.0253(6) 0.0225(6) 0.0248(6) 0.0112(5) 0.0029(5) 0.0041(5) C14 0.0223(6) 0.0199(6) 0.0229(6) 0.0074(5) 0.0016(5) 0.0041(5) C15 0.0357(7) 0.0202(6) 0.0277(6) 0.0111(5) 0.0056(5) 0.0091(5) C16 0.0366(7) 0.0172(6) 0.0277(6) 0.0078(5) 0.0063(5) 0.0092(5) C17 0.0389(8) 0.0372(8) 0.0254(6) 0.0154(6) 0.0086(6) 0.0041(6) C18 0.0278(7) 0.0224(6) 0.0285(6) 0.0052(5) 0.0019(5) 0.0091(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.2286(15) . ? O2 C4 1.2122(17) . ? O3 C11 1.3699(15) . ? O3 C18 1.4310(16) . ? O4 C12 1.3662(15) . ? O4 C17 1.4329(16) . ? N1 C1 1.3493(16) . ? N1 C16 1.4476(15) . ? N1 C8 1.4622(15) . ? C1 C2 1.5123(17) . ? C2 C3 1.5335(17) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.5137(17) . ? C3 C8 1.5466(16) . ? C3 H3 1.0000 . ? C4 C5 1.464(2) . ? C5 C6 1.332(2) . ? C5 H5 0.9500 . ? C6 C7 1.4932(18) . ? C6 H6 0.9500 . ? C7 C8 1.5521(17) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.5227(16) . ? C9 C14 1.3947(17) . ? C9 C10 1.4020(17) . ? C10 C11 1.3820(17) . ? C10 H10 0.9500 . ? C11 C12 1.4113(18) . ? C12 C13 1.3818(18) . ? C13 C14 1.4045(17) . ? C13 H13 0.9500 . ? C14 C15 1.5164(17) . ? C15 C16 1.5247(18) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 O3 C18 116.60(10) . . ? C12 O4 C17 116.50(11) . . ? C1 N1 C16 125.38(10) . . ? C1 N1 C8 115.26(10) . . ? C16 N1 C8 118.52(10) . . ? O1 C1 N1 125.52(12) . . ? O1 C1 C2 126.78(12) . . ? N1 C1 C2 107.70(10) . . ? C1 C2 C3 103.80(10) . . ? C1 C2 H2A 111.0 . . ? C3 C2 H2A 111.0 . . ? C1 C2 H2B 111.0 . . ? C3 C2 H2B 111.0 . . ? H2A C2 H2B 109.0 . . ? C4 C3 C2 113.37(10) . . ? C4 C3 C8 116.72(10) . . ? C2 C3 C8 104.53(9) . . ? C4 C3 H3 107.2 . . ? C2 C3 H3 107.2 . . ? C8 C3 H3 107.2 . . ? O2 C4 C5 121.60(13) . . ? O2 C4 C3 119.41(13) . . ? C5 C4 C3 118.98(11) . . ? C6 C5 C4 121.92(12) . . ? C6 C5 H5 119.0 . . ? C4 C5 H5 119.0 . . ? C5 C6 C7 123.21(12) . . ? C5 C6 H6 118.4 . . ? C7 C6 H6 118.4 . . ? C6 C7 C8 113.56(10) . . ? C6 C7 H7A 108.9 . . ? C8 C7 H7A 108.9 . . ? C6 C7 H7B 108.9 . . ? C8 C7 H7B 108.9 . . ? H7A C7 H7B 107.7 . . ? N1 C8 C9 108.17(9) . . ? N1 C8 C3 101.52(9) . . ? C9 C8 C3 113.35(9) . . ? N1 C8 C7 110.22(10) . . ? C9 C8 C7 111.05(10) . . ? C3 C8 C7 112.05(10) . . ? C14 C9 C10 119.59(11) . . ? C14 C9 C8 120.58(11) . . ? C10 C9 C8 119.83(10) . . ? C11 C10 C9 121.23(11) . . ? C11 C10 H10 119.4 . . ? C9 C10 H10 119.4 . . ? O3 C11 C10 124.49(11) . . ? O3 C11 C12 116.06(11) . . ? C10 C11 C12 119.44(11) . . ? O4 C12 C13 125.18(11) . . ? O4 C12 C11 115.72(11) . . ? C13 C12 C11 119.10(11) . . ? C12 C13 C14 121.74(11) . . ? C12 C13 H13 119.1 . . ? C14 C13 H13 119.1 . . ? C9 C14 C13 118.76(11) . . ? C9 C14 C15 122.65(11) . . ? C13 C14 C15 118.46(11) . . ? C14 C15 C16 113.96(10) . . ? C14 C15 H15A 108.8 . . ? C16 C15 H15A 108.8 . . ? C14 C15 H15B 108.8 . . ? C16 C15 H15B 108.8 . . ? H15A C15 H15B 107.7 . . ? N1 C16 C15 110.01(10) . . ? N1 C16 H16A 109.7 . . ? C15 C16 H16A 109.7 . . ? N1 C16 H16B 109.7 . . ? C15 C16 H16B 109.7 . . ? H16A C16 H16B 108.2 . . ? O4 C17 H17A 109.5 . . ? O4 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? O4 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O3 C18 H18A 109.5 . . ? O3 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? O3 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C16 N1 C1 O1 10.4(2) . . . . ? C8 N1 C1 O1 179.72(11) . . . . ? C16 N1 C1 C2 -169.54(11) . . . . ? C8 N1 C1 C2 -0.20(14) . . . . ? O1 C1 C2 C3 163.69(12) . . . . ? N1 C1 C2 C3 -16.38(13) . . . . ? C1 C2 C3 C4 153.82(11) . . . . ? C1 C2 C3 C8 25.65(12) . . . . ? C2 C3 C4 O2 69.11(16) . . . . ? C8 C3 C4 O2 -169.32(13) . . . . ? C2 C3 C4 C5 -111.94(13) . . . . ? C8 C3 C4 C5 9.63(17) . . . . ? O2 C4 C5 C6 -173.98(15) . . . . ? C3 C4 C5 C6 7.1(2) . . . . ? C4 C5 C6 C7 3.3(2) . . . . ? C5 C6 C7 C8 -29.07(18) . . . . ? C1 N1 C8 C9 135.91(11) . . . . ? C16 N1 C8 C9 -53.98(13) . . . . ? C1 N1 C8 C3 16.40(13) . . . . ? C16 N1 C8 C3 -173.49(10) . . . . ? C1 N1 C8 C7 -102.50(12) . . . . ? C16 N1 C8 C7 67.61(13) . . . . ? C4 C3 C8 N1 -151.24(10) . . . . ? C2 C3 C8 N1 -25.14(12) . . . . ? C4 C3 C8 C9 92.99(13) . . . . ? C2 C3 C8 C9 -140.91(10) . . . . ? C4 C3 C8 C7 -33.66(14) . . . . ? C2 C3 C8 C7 92.44(12) . . . . ? C6 C7 C8 N1 154.66(10) . . . . ? C6 C7 C8 C9 -85.47(13) . . . . ? C6 C7 C8 C3 42.41(14) . . . . ? N1 C8 C9 C14 25.76(15) . . . . ? C3 C8 C9 C14 137.51(11) . . . . ? C7 C8 C9 C14 -95.32(13) . . . . ? N1 C8 C9 C10 -154.75(11) . . . . ? C3 C8 C9 C10 -42.99(15) . . . . ? C7 C8 C9 C10 84.18(13) . . . . ? C14 C9 C10 C11 1.30(18) . . . . ? C8 C9 C10 C11 -178.20(11) . . . . ? C18 O3 C11 C10 12.50(17) . . . . ? C18 O3 C11 C12 -168.55(11) . . . . ? C9 C10 C11 O3 -178.93(11) . . . . ? C9 C10 C11 C12 2.15(18) . . . . ? C17 O4 C12 C13 -3.62(18) . . . . ? C17 O4 C12 C11 176.25(11) . . . . ? O3 C11 C12 O4 -2.68(16) . . . . ? C10 C11 C12 O4 176.32(11) . . . . ? O3 C11 C12 C13 177.20(11) . . . . ? C10 C11 C12 C13 -3.79(18) . . . . ? O4 C12 C13 C14 -178.08(11) . . . . ? C11 C12 C13 C14 2.05(19) . . . . ? C10 C9 C14 C13 -3.04(18) . . . . ? C8 C9 C14 C13 176.45(11) . . . . ? C10 C9 C14 C15 172.78(11) . . . . ? C8 C9 C14 C15 -7.73(18) . . . . ? C12 C13 C14 C9 1.38(19) . . . . ? C12 C13 C14 C15 -174.62(12) . . . . ? C9 C14 C15 C16 11.56(18) . . . . ? C13 C14 C15 C16 -172.60(11) . . . . ? C1 N1 C16 C15 -131.39(13) . . . . ? C8 N1 C16 C15 59.59(15) . . . . ? C14 C15 C16 N1 -34.02(16) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.73 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.323 _refine_diff_density_min -0.195 _refine_diff_density_rms 0.043 Fastmolwidget-version-0.5.1/tests/test-data/p21c.cif000066400000000000000000047652371516714232100223230ustar00rootroot00000000000000 data_p21c _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H24 Al F36 Ga O4' _chemical_formula_weight 1277.23 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ga' 'Ga' 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.5086(3) _cell_length_b 20.9035(5) _cell_length_c 20.5072(5) _cell_angle_alpha 90 _cell_angle_beta 94.1300(10) _cell_angle_gamma 90 _cell_volume 4493.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.888 _exptl_crystal_F_000 2512 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.990 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.100 _exptl_absorpt_coefficient_mu 0.821 _shelx_estimated_absorpt_T_min 0.497 _shelx_estimated_absorpt_T_max 0.922 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 42245 _diffrn_reflns_av_unetI/netI 0.0585 _diffrn_reflns_av_R_equivalents 0.0504 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.943 _diffrn_reflns_theta_max 28.120 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 10786 _reflns_number_gt 7085 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 10786 _refine_ls_number_parameters 945 _refine_ls_number_restraints 1924 _refine_ls_R_factor_all 0.0794 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.1008 _refine_ls_wR_factor_gt 0.0860 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 0.947 _refine_ls_shift/su_max 0.034 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ga1 Ga 0.63951(3) 0.56174(2) 0.23776(2) 0.02486(8) Uani 1 1 d . . . . . Al1 Al 0.06428(6) 0.26019(3) 0.47872(3) 0.01666(15) Uani 1 1 d D . . . . O1 O 0.12047(15) 0.33657(7) 0.49413(7) 0.0205(4) Uani 1 1 d D . . . . O2 O -0.09735(15) 0.26091(7) 0.48932(7) 0.0199(4) Uani 1 1 d . . . . . F10 F -0.36256(13) 0.27826(7) 0.44777(6) 0.0312(3) Uani 1 1 d . . . . . F11 F -0.40436(14) 0.25782(7) 0.54704(7) 0.0348(4) Uani 1 1 d . . . . . F12 F -0.30142(14) 0.18957(7) 0.49253(7) 0.0324(3) Uani 1 1 d . . . . . F13 F -0.17518(15) 0.20242(7) 0.61008(7) 0.0376(4) Uani 1 1 d . . . . . F14 F -0.03152(13) 0.27554(7) 0.61664(6) 0.0347(4) Uani 1 1 d . . . . . F15 F -0.22234(14) 0.29702(8) 0.64145(6) 0.0400(4) Uani 1 1 d . . . . . F16 F -0.31328(14) 0.37729(7) 0.54057(7) 0.0339(4) Uani 1 1 d . . . . . F17 F -0.18944(15) 0.37607(7) 0.46125(7) 0.0362(4) Uani 1 1 d . . . . . F18 F -0.11040(14) 0.38667(7) 0.56007(7) 0.0354(4) Uani 1 1 d . . . . . C5 C -0.1873(2) 0.28285(11) 0.52751(10) 0.0193(5) Uani 1 1 d . . . . . C6 C -0.3160(2) 0.25167(12) 0.50399(11) 0.0248(5) Uani 1 1 d . . . . . C7 C -0.1543(2) 0.26442(13) 0.60036(11) 0.0268(6) Uani 1 1 d . . . . . C8 C -0.2011(2) 0.35676(12) 0.52218(12) 0.0268(6) Uani 1 1 d . . . . . C1 C 0.2231(2) 0.37518(11) 0.50381(11) 0.0199(5) Uani 1 1 d . . . . . C2 C 0.3258(2) 0.35914(12) 0.45611(12) 0.0269(6) Uani 1 1 d . . . . . F1 F 0.29069(15) 0.37973(7) 0.39576(7) 0.0368(4) Uani 1 1 d . . . . . F2 F 0.34279(14) 0.29634(7) 0.45200(7) 0.0351(4) Uani 1 1 d . . . . . F3 F 0.43911(14) 0.38531(7) 0.47351(8) 0.0374(4) Uani 1 1 d . . . . . C3 C 0.1789(2) 0.44511(11) 0.49260(12) 0.0252(6) Uani 1 1 d . . . . . F4 F 0.10028(15) 0.44963(7) 0.43908(7) 0.0355(4) Uani 1 1 d . . . . . F5 F 0.11602(14) 0.46625(7) 0.54273(7) 0.0328(3) Uani 1 1 d . . . . . F6 F 0.27615(14) 0.48525(7) 0.48574(7) 0.0349(4) Uani 1 1 d . . . . . C4 C 0.2822(2) 0.36863(12) 0.57553(12) 0.0282(6) Uani 1 1 d . . . . . F7 F 0.35833(14) 0.41783(7) 0.59377(7) 0.0369(4) Uani 1 1 d . . . . . F8 F 0.35189(14) 0.31520(7) 0.58280(7) 0.0383(4) Uani 1 1 d . . . . . F9 F 0.19206(15) 0.36552(8) 0.61727(7) 0.0386(4) Uani 1 1 d . . . . . C34 C 0.3697(2) 0.54873(11) 0.21320(12) 0.0247(5) Uani 1 1 d . . . . . H34 H 0.340368 0.506496 0.203866 0.030 Uiso 1 1 calc R U . . . C33 C 0.3806(2) 0.56954(12) 0.27790(11) 0.0244(5) Uani 1 1 d . . . . . C32 C 0.4252(2) 0.63135(12) 0.29055(11) 0.0250(6) Uani 1 1 d . . . . . H32 H 0.435587 0.645809 0.334526 0.030 Uiso 1 1 calc R U . . . C35 C 0.4007(2) 0.58814(11) 0.16162(11) 0.0232(5) Uani 1 1 d . . . . . C30 C 0.4438(2) 0.64985(11) 0.17637(11) 0.0238(5) Uani 1 1 d . . . . . H30 H 0.466094 0.677168 0.141976 0.029 Uiso 1 1 calc R U . . . C36 C 0.3837(3) 0.56513(13) 0.09209(11) 0.0342(7) Uani 1 1 d . . . . . H36A H 0.294883 0.571492 0.075369 0.051 Uiso 1 1 calc R U . . . H36B H 0.404980 0.519546 0.090375 0.051 Uiso 1 1 calc R U . . . H36C H 0.440202 0.589360 0.065185 0.051 Uiso 1 1 calc R U . . . C31 C 0.4548(2) 0.67245(12) 0.24067(12) 0.0260(6) Uani 1 1 d . . . . . C37 C 0.3411(3) 0.52743(13) 0.33252(12) 0.0328(6) Uani 1 1 d . . . . . H37A H 0.409049 0.526804 0.367870 0.049 Uiso 1 1 calc R U . . . H37B H 0.326063 0.483871 0.316065 0.049 Uiso 1 1 calc R U . . . H37C H 0.262663 0.544219 0.349164 0.049 Uiso 1 1 calc R U . . . C38 C 0.4943(3) 0.74049(12) 0.25556(14) 0.0379(7) Uani 1 1 d . . . . . H38A H 0.530123 0.759372 0.217156 0.057 Uiso 1 1 calc R U . . . H38B H 0.558750 0.741073 0.292562 0.057 Uiso 1 1 calc R U . . . H38C H 0.419731 0.765295 0.266654 0.057 Uiso 1 1 calc R U . . . C21 C 0.7219(2) 0.44795(11) 0.16756(12) 0.0262(6) Uani 1 1 d . . . . . C20 C 0.8383(2) 0.47476(12) 0.19037(12) 0.0273(6) Uani 1 1 d . . . . . H20 H 0.894183 0.490749 0.159808 0.033 Uiso 1 1 calc R U . . . C23 C 0.6734(3) 0.42917(11) 0.28051(12) 0.0263(6) Uani 1 1 d . . . . . C25 C 0.8744(2) 0.47862(12) 0.25692(12) 0.0280(6) Uani 1 1 d . . . . . C22 C 0.6410(2) 0.42569(11) 0.21311(12) 0.0278(6) Uani 1 1 d . . . . . H22 H 0.561275 0.407572 0.198152 0.033 Uiso 1 1 calc R U . . . C28 C 0.6857(3) 0.44354(13) 0.09530(12) 0.0380(7) Uani 1 1 d . . . . . H28A H 0.672163 0.486642 0.077326 0.057 Uiso 1 1 calc R U . . . H28B H 0.606897 0.418637 0.088035 0.057 Uiso 1 1 calc R U . . . H28C H 0.754316 0.422459 0.073534 0.057 Uiso 1 1 calc R U . . . C27 C 0.5884(3) 0.40178(14) 0.32893(14) 0.0407(7) Uani 1 1 d . . . . . H27A H 0.582419 0.431842 0.365247 0.061 Uiso 1 1 calc R U . . . H27B H 0.623985 0.361147 0.345669 0.061 Uiso 1 1 calc R U . . . H27C H 0.503252 0.394423 0.307573 0.061 Uiso 1 1 calc R U . . . C24 C 0.7906(2) 0.45642(12) 0.30110(12) 0.0278(6) Uani 1 1 d . . . . . H24 H 0.813753 0.459894 0.346610 0.033 Uiso 1 1 calc R U . . . C26 C 1.0027(3) 0.50543(15) 0.28139(15) 0.0480(8) Uani 1 1 d . . . . . H26A H 1.045652 0.523124 0.244548 0.072 Uiso 1 1 calc R U . . . H26B H 1.055103 0.471240 0.302077 0.072 Uiso 1 1 calc R U . . . H26C H 0.990498 0.539293 0.313390 0.072 Uiso 1 1 calc R U . . . O1_1 O 0.158(2) 0.2094(6) 0.5279(9) 0.020(3) Uani 0.482(4) 1 d D U P A 1 C1_1 C 0.1989(8) 0.1495(5) 0.5435(4) 0.0198(19) Uani 0.482(4) 1 d D U P A 1 C2_1 C 0.2836(6) 0.1249(3) 0.4903(3) 0.0330(15) Uani 0.482(4) 1 d D U P A 1 F1_1 F 0.3556(18) 0.0749(6) 0.5105(9) 0.034(2) Uani 0.482(4) 1 d D U P A 1 F2_1 F 0.3595(7) 0.1706(4) 0.4715(4) 0.0399(16) Uani 0.482(4) 1 d D U P A 1 F3_1 F 0.2121(5) 0.10411(17) 0.43813(16) 0.0507(14) Uani 0.482(4) 1 d D U P A 1 C3_1 C 0.0865(6) 0.1035(3) 0.5496(4) 0.0395(17) Uani 0.482(4) 1 d D U P A 1 F4_1 F 0.1169(17) 0.0412(5) 0.5474(7) 0.056(4) Uani 0.482(4) 1 d D U P A 1 F5_1 F -0.0051(9) 0.1142(8) 0.5020(5) 0.056(3) Uani 0.482(4) 1 d D U P A 1 F6_1 F 0.0325(4) 0.1130(2) 0.6068(3) 0.0579(14) Uani 0.482(4) 1 d D U P A 1 C4_1 C 0.2805(6) 0.1528(3) 0.6099(2) 0.0297(13) Uani 0.482(4) 1 d D U P A 1 F7_1 F 0.2225(15) 0.1879(7) 0.6525(8) 0.044(3) Uani 0.482(4) 1 d D U P A 1 F8_1 F 0.2984(13) 0.0945(6) 0.6373(9) 0.037(2) Uani 0.482(4) 1 d D U P A 1 F9_1 F 0.3949(3) 0.17721(17) 0.6024(2) 0.0386(10) Uani 0.482(4) 1 d D U P A 1 O1_2 O 0.1412(19) 0.2070(6) 0.5329(8) 0.020(2) Uani 0.518(4) 1 d D U P A 2 C1_2 C 0.1825(8) 0.1467(5) 0.5459(4) 0.0219(18) Uani 0.518(4) 1 d D U P A 2 C2_2 C 0.1928(6) 0.1406(3) 0.6213(2) 0.0319(13) Uani 0.518(4) 1 d D U P A 2 F1_2 F 0.2452(14) 0.1928(7) 0.6492(8) 0.042(3) Uani 0.518(4) 1 d D U P A 2 F2_2 F 0.2638(12) 0.0903(6) 0.6420(9) 0.049(3) Uani 0.518(4) 1 d D U P A 2 F3_2 F 0.0786(4) 0.13192(19) 0.64353(18) 0.0458(10) Uani 0.518(4) 1 d D U P A 2 C3_2 C 0.0915(6) 0.0950(3) 0.5153(3) 0.0319(14) Uani 0.518(4) 1 d D U P A 2 F4_2 F 0.1079(4) 0.08545(15) 0.45255(15) 0.0425(10) Uani 0.518(4) 1 d D U P A 2 F5_2 F -0.0298(8) 0.1120(7) 0.5200(4) 0.043(2) Uani 0.518(4) 1 d D U P A 2 F6_2 F 0.1092(15) 0.0392(4) 0.5460(5) 0.042(3) Uani 0.518(4) 1 d D U P A 2 C4_2 C 0.3162(6) 0.1371(3) 0.5200(3) 0.0357(14) Uani 0.518(4) 1 d D U P A 2 F7_2 F 0.3192(7) 0.1575(4) 0.4581(3) 0.0434(17) Uani 0.518(4) 1 d D U P A 2 F8_2 F 0.3541(15) 0.0759(5) 0.5217(8) 0.040(3) Uani 0.518(4) 1 d D U P A 2 F9_2 F 0.4058(3) 0.16808(16) 0.5566(3) 0.0507(11) Uani 0.518(4) 1 d D U P A 2 O1_3 O 0.088(2) 0.2351(8) 0.4003(4) 0.024(3) Uani 0.559(5) 1 d D U P A 1 C1_3 C 0.0366(9) 0.2315(5) 0.3368(6) 0.021(2) Uani 0.559(5) 1 d . U P A 1 C2_3 C 0.1505(6) 0.2332(3) 0.2945(2) 0.0328(14) Uani 0.559(5) 1 d . U P A 1 F1_3 F 0.122(2) 0.2117(10) 0.2329(5) 0.038(2) Uani 0.559(5) 1 d . U P A 1 F2_3 F 0.2463(11) 0.1945(6) 0.3197(9) 0.037(2) Uani 0.559(5) 1 d . U P A 1 F3_3 F 0.1966(4) 0.2921(2) 0.29038(14) 0.0401(10) Uani 0.559(5) 1 d . U P A 1 C3_3 C -0.0528(6) 0.2887(3) 0.3184(2) 0.0319(14) Uani 0.559(5) 1 d . U P A 1 F4_3 F -0.0053(17) 0.3429(8) 0.3467(8) 0.0359(19) Uani 0.559(5) 1 d . U P A 1 F5_3 F -0.0674(11) 0.3011(7) 0.2537(5) 0.033(2) Uani 0.559(5) 1 d . U P A 1 F6_3 F -0.1692(4) 0.2798(2) 0.33928(18) 0.0404(11) Uani 0.559(5) 1 d . U P A 1 C4_3 C -0.0393(5) 0.1686(3) 0.3258(2) 0.0338(14) Uani 0.559(5) 1 d . U P A 1 F7_3 F -0.1142(15) 0.1582(5) 0.3731(5) 0.036(2) Uani 0.559(5) 1 d . U P A 1 F8_3 F -0.1123(18) 0.1686(8) 0.2681(5) 0.045(3) Uani 0.559(5) 1 d . U P A 1 F9_3 F 0.0414(5) 0.11871(17) 0.32486(19) 0.0424(10) Uani 0.559(5) 1 d . U P A 1 O1_4 O 0.075(2) 0.2355(9) 0.3996(5) 0.018(3) Uani 0.441(5) 1 d D U P A 2 C1_4 C 0.0285(11) 0.2346(5) 0.3369(7) 0.023(3) Uani 0.441(5) 1 d D U P A 2 C2_4 C 0.0188(8) 0.3026(3) 0.3076(3) 0.0359(17) Uani 0.441(5) 1 d D U P A 2 F1_4 F 0.1302(5) 0.3255(2) 0.29338(19) 0.0469(14) Uani 0.441(5) 1 d D U P A 2 F2_4 F -0.0571(17) 0.3008(10) 0.2528(7) 0.062(5) Uani 0.441(5) 1 d D U P A 2 F3_4 F -0.034(2) 0.3406(11) 0.3500(11) 0.050(5) Uani 0.441(5) 1 d D U P A 2 C3_4 C -0.1036(6) 0.2022(4) 0.3323(3) 0.0348(16) Uani 0.441(5) 1 d D U P A 2 F4_4 F -0.107(2) 0.1524(8) 0.3732(9) 0.059(5) Uani 0.441(5) 1 d D U P A 2 F5_4 F -0.1942(5) 0.2424(3) 0.3471(2) 0.0451(14) Uani 0.441(5) 1 d D U P A 2 F6_4 F -0.132(2) 0.1787(10) 0.2727(7) 0.048(4) Uani 0.441(5) 1 d D U P A 2 C4_4 C 0.1216(6) 0.1944(4) 0.2981(3) 0.0304(15) Uani 0.441(5) 1 d D U P A 2 F7_4 F 0.1125(6) 0.1321(2) 0.3114(2) 0.0433(13) Uani 0.441(5) 1 d D U P A 2 F8_4 F 0.100(3) 0.2004(12) 0.2340(6) 0.043(4) Uani 0.441(5) 1 d D U P A 2 F9_4 F 0.2417(12) 0.2112(8) 0.3142(11) 0.038(3) Uani 0.441(5) 1 d D U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1 0.02411(16) 0.02509(16) 0.02491(14) 0.00000(11) -0.00158(11) 0.00159(12) Al1 0.0161(4) 0.0198(4) 0.0137(3) -0.0001(3) -0.0022(3) 0.0012(3) O1 0.0159(9) 0.0219(9) 0.0232(8) -0.0012(7) -0.0022(7) -0.0016(7) O2 0.0170(9) 0.0260(9) 0.0167(7) -0.0042(6) 0.0004(7) 0.0007(7) F10 0.0227(8) 0.0420(9) 0.0273(7) 0.0010(6) -0.0101(6) 0.0019(7) F11 0.0206(8) 0.0489(10) 0.0356(8) -0.0016(7) 0.0054(7) -0.0023(7) F12 0.0269(8) 0.0271(8) 0.0424(8) -0.0040(6) -0.0018(7) -0.0053(7) F13 0.0403(10) 0.0437(10) 0.0285(8) 0.0132(7) 0.0012(7) 0.0038(8) F14 0.0229(8) 0.0577(10) 0.0221(7) -0.0063(7) -0.0081(6) 0.0075(7) F15 0.0325(9) 0.0682(11) 0.0196(7) -0.0071(7) 0.0037(6) 0.0158(8) F16 0.0235(8) 0.0331(9) 0.0446(9) -0.0066(7) -0.0002(7) 0.0094(7) F17 0.0457(10) 0.0283(8) 0.0349(8) 0.0060(6) 0.0045(7) 0.0019(7) F18 0.0268(8) 0.0330(9) 0.0459(9) -0.0153(7) -0.0015(7) -0.0044(7) C5 0.0175(13) 0.0224(12) 0.0176(11) -0.0003(9) -0.0020(9) 0.0012(10) C6 0.0220(14) 0.0283(14) 0.0238(12) 0.0005(10) 0.0009(10) 0.0007(11) C7 0.0202(14) 0.0375(16) 0.0224(12) -0.0018(11) -0.0003(10) 0.0060(12) C8 0.0217(14) 0.0290(14) 0.0294(13) -0.0059(11) 0.0004(11) 0.0004(12) C1 0.0156(12) 0.0222(13) 0.0211(11) 0.0010(9) -0.0035(9) -0.0005(10) C2 0.0216(14) 0.0286(14) 0.0303(13) -0.0007(11) -0.0004(11) -0.0006(12) F1 0.0394(10) 0.0464(10) 0.0253(7) 0.0020(7) 0.0075(7) -0.0033(8) F2 0.0252(9) 0.0309(9) 0.0494(9) -0.0095(7) 0.0044(7) 0.0047(7) F3 0.0175(8) 0.0435(9) 0.0514(10) -0.0054(7) 0.0037(7) -0.0064(7) C3 0.0222(14) 0.0255(14) 0.0273(12) 0.0016(10) -0.0020(10) -0.0009(11) F4 0.0371(9) 0.0327(9) 0.0346(8) 0.0078(6) -0.0123(7) 0.0073(7) F5 0.0313(9) 0.0283(8) 0.0390(8) -0.0087(6) 0.0025(7) 0.0037(7) F6 0.0330(9) 0.0249(8) 0.0465(9) 0.0051(7) 0.0009(7) -0.0068(7) C4 0.0273(15) 0.0297(14) 0.0261(13) 0.0007(11) -0.0075(11) -0.0036(12) F7 0.0345(9) 0.0395(9) 0.0340(8) -0.0037(7) -0.0152(7) -0.0099(7) F8 0.0364(9) 0.0342(9) 0.0411(9) 0.0079(7) -0.0204(7) 0.0048(7) F9 0.0414(10) 0.0538(10) 0.0202(7) 0.0022(7) 0.0000(7) -0.0093(8) C34 0.0200(13) 0.0225(13) 0.0308(13) -0.0049(10) -0.0029(10) 0.0011(10) C33 0.0160(13) 0.0324(15) 0.0243(12) 0.0013(10) -0.0020(10) 0.0041(11) C32 0.0154(13) 0.0321(14) 0.0266(12) -0.0092(11) -0.0040(10) 0.0056(11) C35 0.0178(13) 0.0285(13) 0.0223(11) -0.0016(10) -0.0058(10) 0.0028(11) C30 0.0203(13) 0.0243(13) 0.0261(12) 0.0046(10) -0.0025(10) 0.0041(11) C36 0.0430(18) 0.0360(16) 0.0226(12) -0.0027(11) -0.0039(12) 0.0002(13) C31 0.0165(13) 0.0250(13) 0.0356(13) -0.0043(11) -0.0038(11) 0.0041(11) C37 0.0265(15) 0.0435(17) 0.0284(13) 0.0016(12) 0.0020(11) -0.0043(13) C38 0.0363(17) 0.0278(15) 0.0482(17) -0.0073(12) -0.0069(13) -0.0010(13) C21 0.0290(15) 0.0229(13) 0.0262(12) -0.0035(10) -0.0015(11) 0.0071(11) C20 0.0235(14) 0.0300(14) 0.0289(13) 0.0042(11) 0.0047(11) 0.0070(12) C23 0.0301(15) 0.0195(13) 0.0297(13) 0.0033(10) 0.0033(11) 0.0051(11) C25 0.0198(14) 0.0280(14) 0.0349(14) 0.0029(11) -0.0073(11) 0.0037(11) C22 0.0269(15) 0.0216(13) 0.0342(13) -0.0007(11) -0.0033(11) 0.0018(11) C28 0.0502(19) 0.0368(16) 0.0258(13) -0.0065(11) -0.0045(12) 0.0029(14) C27 0.0426(18) 0.0406(17) 0.0394(16) 0.0085(13) 0.0064(14) -0.0020(15) C24 0.0322(16) 0.0272(14) 0.0231(12) 0.0002(10) -0.0047(11) 0.0090(12) C26 0.0288(17) 0.063(2) 0.0504(18) 0.0071(16) -0.0130(14) -0.0025(15) O1_1 0.021(5) 0.019(3) 0.022(5) -0.002(3) -0.001(4) 0.006(3) C1_1 0.019(4) 0.015(4) 0.024(4) 0.003(3) -0.004(3) -0.002(3) C2_1 0.044(4) 0.026(3) 0.028(3) 0.002(3) 0.000(3) 0.009(3) F1_1 0.047(5) 0.028(3) 0.027(3) -0.004(2) -0.001(3) 0.013(3) F2_1 0.040(4) 0.037(3) 0.045(3) 0.007(2) 0.018(3) 0.012(2) F3_1 0.080(4) 0.039(2) 0.0290(18) -0.0118(15) -0.021(2) 0.024(2) C3_1 0.023(3) 0.031(3) 0.063(4) 0.014(4) -0.006(3) 0.001(3) F4_1 0.034(6) 0.028(4) 0.105(8) 0.021(4) -0.008(5) -0.002(4) F5_1 0.032(4) 0.036(3) 0.097(6) 0.009(5) -0.033(4) -0.009(4) F6_1 0.041(3) 0.053(3) 0.084(3) 0.032(3) 0.031(3) 0.002(2) C4_1 0.037(3) 0.027(3) 0.024(3) 0.006(2) -0.007(2) 0.008(3) F7_1 0.066(6) 0.048(6) 0.016(3) 0.004(3) -0.005(4) 0.022(5) F8_1 0.049(6) 0.031(3) 0.029(3) 0.012(2) -0.010(4) 0.013(3) F9_1 0.028(2) 0.039(2) 0.045(2) -0.0040(18) -0.0189(17) 0.0020(15) O1_2 0.022(5) 0.027(4) 0.013(3) 0.006(2) 0.000(3) 0.005(3) C1_2 0.020(3) 0.024(4) 0.021(3) 0.000(3) -0.004(3) 0.008(3) C2_2 0.042(3) 0.028(3) 0.024(2) 0.007(2) -0.008(2) 0.001(3) F1_2 0.052(4) 0.039(4) 0.032(5) -0.005(3) -0.019(3) -0.005(3) F2_2 0.060(6) 0.045(3) 0.041(4) 0.016(2) -0.015(5) 0.014(4) F3_2 0.057(3) 0.049(2) 0.034(2) 0.0104(17) 0.0188(18) 0.0038(19) C3_2 0.028(3) 0.031(3) 0.036(3) 0.000(3) -0.004(3) 0.002(2) F4_2 0.053(3) 0.0385(19) 0.0338(16) -0.0126(14) -0.0096(16) 0.0063(18) F5_2 0.023(3) 0.044(4) 0.063(4) -0.004(3) -0.006(2) -0.004(3) F6_2 0.052(7) 0.025(4) 0.047(4) -0.002(3) -0.006(4) -0.003(4) C4_2 0.032(3) 0.026(3) 0.050(4) 0.010(3) 0.007(3) 0.004(2) F7_2 0.044(4) 0.044(4) 0.044(3) 0.016(3) 0.019(3) 0.014(3) F8_2 0.030(4) 0.036(4) 0.054(7) 0.011(3) 0.007(4) 0.021(3) F9_2 0.0225(19) 0.038(2) 0.090(3) 0.004(2) -0.007(2) -0.0032(15) O1_3 0.018(5) 0.046(6) 0.009(4) -0.001(3) -0.002(3) 0.006(3) C1_3 0.014(4) 0.030(4) 0.018(5) 0.002(4) -0.008(3) 0.006(3) C2_3 0.040(4) 0.040(4) 0.018(2) -0.005(3) -0.003(2) 0.009(3) F1_3 0.042(6) 0.059(5) 0.012(2) -0.0051(19) 0.001(2) 0.003(3) F2_3 0.028(3) 0.053(5) 0.029(3) -0.003(4) -0.0033(18) 0.018(3) F3_3 0.044(2) 0.048(2) 0.0286(15) 0.0019(15) 0.0056(14) -0.0126(19) C3_3 0.034(4) 0.040(3) 0.020(2) -0.004(2) -0.006(3) 0.012(3) F4_3 0.050(6) 0.027(3) 0.028(3) -0.004(2) -0.012(3) 0.013(3) F5_3 0.042(4) 0.041(5) 0.016(4) 0.001(3) -0.005(3) 0.013(3) F6_3 0.024(2) 0.065(3) 0.0314(16) 0.000(2) -0.0046(14) 0.017(2) C4_3 0.033(3) 0.043(3) 0.024(2) -0.002(2) -0.011(2) -0.005(3) F7_3 0.029(5) 0.051(4) 0.028(4) -0.003(3) 0.001(4) -0.019(3) F8_3 0.054(7) 0.050(3) 0.028(3) 0.001(3) -0.022(4) -0.008(3) F9_3 0.055(3) 0.0323(19) 0.038(2) -0.0075(14) -0.0107(19) 0.006(2) O1_4 0.015(5) 0.020(6) 0.019(5) -0.005(4) -0.005(3) 0.004(4) C1_4 0.023(5) 0.036(5) 0.011(5) -0.010(4) 0.000(4) 0.004(4) C2_4 0.046(4) 0.041(4) 0.019(3) 0.000(3) -0.009(3) 0.006(3) F1_4 0.062(3) 0.043(3) 0.035(2) 0.0083(19) -0.001(2) -0.012(3) F2_4 0.078(8) 0.072(10) 0.031(6) 0.002(6) -0.028(6) 0.026(7) F3_4 0.063(10) 0.044(6) 0.039(4) -0.008(4) -0.014(4) 0.026(6) C3_4 0.028(3) 0.061(4) 0.015(3) -0.006(3) -0.004(2) -0.007(3) F4_4 0.052(9) 0.072(7) 0.049(8) 0.017(6) -0.010(6) -0.021(6) F5_4 0.020(2) 0.083(4) 0.031(2) -0.014(3) -0.0065(17) 0.007(3) F6_4 0.035(5) 0.082(10) 0.025(3) -0.021(4) -0.006(3) -0.019(6) C4_4 0.030(3) 0.045(4) 0.016(2) -0.005(3) -0.001(2) 0.011(3) F7_4 0.057(4) 0.038(3) 0.034(2) -0.0058(18) 0.002(2) 0.019(3) F8_4 0.043(8) 0.070(9) 0.017(3) -0.010(3) 0.003(3) 0.015(7) F9_4 0.020(3) 0.065(8) 0.028(4) -0.003(5) 0.005(3) 0.017(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1 O1_4 1.714(10) . ? Al1 O1_1 1.723(9) . ? Al1 O1 1.7236(17) . ? Al1 O1_3 1.727(8) . ? Al1 O2 1.7279(17) . ? Al1 O1_2 1.731(8) . ? O1 C1 1.351(3) . ? O2 C5 1.351(3) . ? F10 C6 1.340(3) . ? F11 C6 1.333(3) . ? F12 C6 1.330(3) . ? F13 C7 1.332(3) . ? F14 C7 1.330(3) . ? F15 C7 1.331(3) . ? F16 C8 1.335(3) . ? F17 C8 1.327(3) . ? F18 C8 1.340(3) . ? C5 C6 1.546(3) . ? C5 C8 1.555(3) . ? C5 C7 1.558(3) . ? C1 C2 1.544(3) . ? C1 C3 1.546(3) . ? C1 C4 1.560(3) . ? C2 F2 1.328(3) . ? C2 F3 1.336(3) . ? C2 F1 1.337(3) . ? C3 F4 1.328(3) . ? C3 F5 1.336(3) . ? C3 F6 1.338(3) . ? C4 F9 1.323(3) . ? C4 F8 1.338(3) . ? C4 F7 1.340(3) . ? C34 C33 1.393(3) . ? C34 C35 1.398(3) . ? C34 H34 0.9500 . ? C33 C32 1.393(3) . ? C33 C37 1.506(3) . ? C32 C31 1.388(3) . ? C32 H32 0.9500 . ? C35 C30 1.393(3) . ? C35 C36 1.503(3) . ? C30 C31 1.398(3) . ? C30 H30 0.9500 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C31 C38 1.507(3) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C21 C22 1.388(4) . ? C21 C20 1.395(3) . ? C21 C28 1.506(3) . ? C20 C25 1.392(3) . ? C20 H20 0.9500 . ? C23 C24 1.394(4) . ? C23 C22 1.402(3) . ? C23 C27 1.496(4) . ? C25 C24 1.388(4) . ? C25 C26 1.512(4) . ? C22 H22 0.9500 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C24 H24 0.9500 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? O1_1 C1_1 1.354(9) . ? C1_1 C3_1 1.536(9) . ? C1_1 C2_1 1.545(9) . ? C1_1 C4_1 1.557(9) . ? C2_1 F2_1 1.319(9) . ? C2_1 F3_1 1.335(7) . ? C2_1 F1_1 1.338(10) . ? C3_1 F5_1 1.340(9) . ? C3_1 F4_1 1.341(10) . ? C3_1 F6_1 1.353(8) . ? C4_1 F7_1 1.323(11) . ? C4_1 F9_1 1.325(7) . ? C4_1 F8_1 1.350(9) . ? O1_2 C1_2 1.353(9) . ? C1_2 C3_2 1.545(9) . ? C1_2 C2_2 1.547(9) . ? C1_2 C4_2 1.551(9) . ? C2_2 F3_2 1.326(7) . ? C2_2 F1_2 1.333(11) . ? C2_2 F2_2 1.341(9) . ? C3_2 F4_2 1.326(6) . ? C3_2 F6_2 1.333(9) . ? C3_2 F5_2 1.334(9) . ? C4_2 F9_2 1.331(7) . ? C4_2 F8_2 1.339(9) . ? C4_2 F7_2 1.341(8) . ? O1_3 C1_3 1.376(12) . ? C1_3 C2_3 1.528(11) . ? C1_3 C4_3 1.546(11) . ? C1_3 C3_3 1.549(10) . ? C2_3 F3_3 1.327(8) . ? C2_3 F1_3 1.354(13) . ? C2_3 F2_3 1.365(13) . ? C3_3 F6_3 1.338(8) . ? C3_3 F5_3 1.349(10) . ? C3_3 F4_3 1.352(17) . ? C4_3 F7_3 1.310(14) . ? C4_3 F9_3 1.346(7) . ? C4_3 F8_3 1.362(12) . ? O1_4 C1_4 1.343(15) . ? C1_4 C3_4 1.541(11) . ? C1_4 C2_4 1.543(11) . ? C1_4 C4_4 1.552(11) . ? C2_4 F1_4 1.317(9) . ? C2_4 F3_4 1.329(12) . ? C2_4 F2_4 1.330(12) . ? C3_4 F5_4 1.321(8) . ? C3_4 F6_4 1.332(11) . ? C3_4 F4_4 1.339(12) . ? C4_4 F8_4 1.325(12) . ? C4_4 F9_4 1.329(12) . ? C4_4 F7_4 1.336(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1_4 Al1 O1 114.1(7) . . ? O1_1 Al1 O1 106.8(6) . . ? O1_1 Al1 O1_3 104.0(9) . . ? O1 Al1 O1_3 112.5(6) . . ? O1_4 Al1 O2 104.7(9) . . ? O1_1 Al1 O2 117.3(8) . . ? O1 Al1 O2 107.20(8) . . ? O1_3 Al1 O2 109.2(7) . . ? O1_4 Al1 O1_2 110.7(9) . . ? O1 Al1 O1_2 109.9(6) . . ? O2 Al1 O1_2 110.0(7) . . ? C1 O1 Al1 147.14(15) . . ? C5 O2 Al1 144.23(14) . . ? O2 C5 C6 107.99(18) . . ? O2 C5 C8 111.22(19) . . ? C6 C5 C8 108.79(19) . . ? O2 C5 C7 110.81(18) . . ? C6 C5 C7 108.92(19) . . ? C8 C5 C7 109.04(18) . . ? F12 C6 F11 107.79(19) . . ? F12 C6 F10 106.99(19) . . ? F11 C6 F10 107.51(19) . . ? F12 C6 C5 110.9(2) . . ? F11 C6 C5 112.84(19) . . ? F10 C6 C5 110.52(19) . . ? F14 C7 F15 107.90(19) . . ? F14 C7 F13 107.45(19) . . ? F15 C7 F13 107.6(2) . . ? F14 C7 C5 110.0(2) . . ? F15 C7 C5 112.8(2) . . ? F13 C7 C5 110.88(19) . . ? F17 C8 F16 108.1(2) . . ? F17 C8 F18 107.1(2) . . ? F16 C8 F18 106.97(19) . . ? F17 C8 C5 110.73(19) . . ? F16 C8 C5 112.3(2) . . ? F18 C8 C5 111.36(19) . . ? O1 C1 C2 111.35(19) . . ? O1 C1 C3 108.33(19) . . ? C2 C1 C3 109.11(19) . . ? O1 C1 C4 110.20(19) . . ? C2 C1 C4 109.24(19) . . ? C3 C1 C4 108.55(19) . . ? F2 C2 F3 107.5(2) . . ? F2 C2 F1 106.78(19) . . ? F3 C2 F1 107.3(2) . . ? F2 C2 C1 111.0(2) . . ? F3 C2 C1 113.1(2) . . ? F1 C2 C1 111.0(2) . . ? F4 C3 F5 107.4(2) . . ? F4 C3 F6 107.63(19) . . ? F5 C3 F6 107.28(19) . . ? F4 C3 C1 110.65(19) . . ? F5 C3 C1 110.99(19) . . ? F6 C3 C1 112.6(2) . . ? F9 C4 F8 107.4(2) . . ? F9 C4 F7 107.3(2) . . ? F8 C4 F7 107.4(2) . . ? F9 C4 C1 111.1(2) . . ? F8 C4 C1 110.8(2) . . ? F7 C4 C1 112.6(2) . . ? C33 C34 C35 122.0(2) . . ? C33 C34 H34 119.0 . . ? C35 C34 H34 119.0 . . ? C32 C33 C34 118.1(2) . . ? C32 C33 C37 120.7(2) . . ? C34 C33 C37 121.2(2) . . ? C31 C32 C33 121.8(2) . . ? C31 C32 H32 119.1 . . ? C33 C32 H32 119.1 . . ? C30 C35 C34 118.1(2) . . ? C30 C35 C36 121.1(2) . . ? C34 C35 C36 120.7(2) . . ? C35 C30 C31 121.4(2) . . ? C35 C30 H30 119.3 . . ? C31 C30 H30 119.3 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C31 C30 118.6(2) . . ? C32 C31 C38 120.5(2) . . ? C30 C31 C38 120.9(2) . . ? C33 C37 H37A 109.5 . . ? C33 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C33 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C31 C38 H38A 109.5 . . ? C31 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C31 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C22 C21 C20 118.3(2) . . ? C22 C21 C28 121.2(2) . . ? C20 C21 C28 120.5(2) . . ? C25 C20 C21 121.5(2) . . ? C25 C20 H20 119.3 . . ? C21 C20 H20 119.3 . . ? C24 C23 C22 117.8(2) . . ? C24 C23 C27 120.8(2) . . ? C22 C23 C27 121.3(2) . . ? C24 C25 C20 118.7(2) . . ? C24 C25 C26 120.0(2) . . ? C20 C25 C26 121.3(3) . . ? C21 C22 C23 121.9(2) . . ? C21 C22 H22 119.0 . . ? C23 C22 H22 119.0 . . ? C21 C28 H28A 109.5 . . ? C21 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C21 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C23 C27 H27A 109.5 . . ? C23 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C23 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C24 C23 121.8(2) . . ? C25 C24 H24 119.1 . . ? C23 C24 H24 119.1 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C1_1 O1_1 Al1 149.9(14) . . ? O1_1 C1_1 C3_1 111.5(12) . . ? O1_1 C1_1 C2_1 109.3(11) . . ? C3_1 C1_1 C2_1 109.5(7) . . ? O1_1 C1_1 C4_1 108.1(9) . . ? C3_1 C1_1 C4_1 109.5(7) . . ? C2_1 C1_1 C4_1 108.8(6) . . ? F2_1 C2_1 F3_1 108.6(6) . . ? F2_1 C2_1 F1_1 108.4(10) . . ? F3_1 C2_1 F1_1 105.5(8) . . ? F2_1 C2_1 C1_1 110.9(7) . . ? F3_1 C2_1 C1_1 110.8(6) . . ? F1_1 C2_1 C1_1 112.5(10) . . ? F5_1 C3_1 F4_1 107.3(10) . . ? F5_1 C3_1 F6_1 106.4(6) . . ? F4_1 C3_1 F6_1 106.8(8) . . ? F5_1 C3_1 C1_1 110.6(8) . . ? F4_1 C3_1 C1_1 114.8(9) . . ? F6_1 C3_1 C1_1 110.6(6) . . ? F7_1 C4_1 F9_1 109.2(8) . . ? F7_1 C4_1 F8_1 106.4(10) . . ? F9_1 C4_1 F8_1 107.2(7) . . ? F7_1 C4_1 C1_1 110.5(9) . . ? F9_1 C4_1 C1_1 111.3(5) . . ? F8_1 C4_1 C1_1 112.1(9) . . ? C1_2 O1_2 Al1 148.6(13) . . ? O1_2 C1_2 C3_2 113.0(10) . . ? O1_2 C1_2 C2_2 105.8(9) . . ? C3_2 C1_2 C2_2 110.2(6) . . ? O1_2 C1_2 C4_2 109.8(11) . . ? C3_2 C1_2 C4_2 108.6(6) . . ? C2_2 C1_2 C4_2 109.4(6) . . ? F3_2 C2_2 F1_2 108.6(7) . . ? F3_2 C2_2 F2_2 106.3(7) . . ? F1_2 C2_2 F2_2 107.6(10) . . ? F3_2 C2_2 C1_2 110.8(5) . . ? F1_2 C2_2 C1_2 111.0(9) . . ? F2_2 C2_2 C1_2 112.2(9) . . ? F4_2 C3_2 F6_2 107.7(6) . . ? F4_2 C3_2 F5_2 107.5(6) . . ? F6_2 C3_2 F5_2 107.5(9) . . ? F4_2 C3_2 C1_2 112.3(5) . . ? F6_2 C3_2 C1_2 111.0(8) . . ? F5_2 C3_2 C1_2 110.6(8) . . ? F9_2 C4_2 F8_2 104.6(8) . . ? F9_2 C4_2 F7_2 108.4(5) . . ? F8_2 C4_2 F7_2 107.6(9) . . ? F9_2 C4_2 C1_2 111.4(6) . . ? F8_2 C4_2 C1_2 112.9(9) . . ? F7_2 C4_2 C1_2 111.5(6) . . ? C1_3 O1_3 Al1 145.6(15) . . ? O1_3 C1_3 C2_3 105.4(10) . . ? O1_3 C1_3 C4_3 110.3(10) . . ? C2_3 C1_3 C4_3 110.7(8) . . ? O1_3 C1_3 C3_3 112.3(11) . . ? C2_3 C1_3 C3_3 109.2(7) . . ? C4_3 C1_3 C3_3 108.8(7) . . ? F3_3 C2_3 F1_3 107.8(8) . . ? F3_3 C2_3 F2_3 108.1(7) . . ? F1_3 C2_3 F2_3 105.4(12) . . ? F3_3 C2_3 C1_3 111.3(6) . . ? F1_3 C2_3 C1_3 113.1(10) . . ? F2_3 C2_3 C1_3 110.9(9) . . ? F6_3 C3_3 F5_3 107.4(6) . . ? F6_3 C3_3 F4_3 107.2(7) . . ? F5_3 C3_3 F4_3 105.8(10) . . ? F6_3 C3_3 C1_3 111.6(6) . . ? F5_3 C3_3 C1_3 114.3(8) . . ? F4_3 C3_3 C1_3 110.1(10) . . ? F7_3 C4_3 F9_3 107.1(7) . . ? F7_3 C4_3 F8_3 108.2(10) . . ? F9_3 C4_3 F8_3 107.7(8) . . ? F7_3 C4_3 C1_3 111.4(8) . . ? F9_3 C4_3 C1_3 110.0(5) . . ? F8_3 C4_3 C1_3 112.3(9) . . ? C1_4 O1_4 Al1 150.0(17) . . ? O1_4 C1_4 C3_4 109.2(14) . . ? O1_4 C1_4 C2_4 111.8(12) . . ? C3_4 C1_4 C2_4 110.3(8) . . ? O1_4 C1_4 C4_4 107.4(11) . . ? C3_4 C1_4 C4_4 109.2(8) . . ? C2_4 C1_4 C4_4 108.9(8) . . ? F1_4 C2_4 F3_4 110.2(12) . . ? F1_4 C2_4 F2_4 108.2(10) . . ? F3_4 C2_4 F2_4 108.5(14) . . ? F1_4 C2_4 C1_4 112.8(7) . . ? F3_4 C2_4 C1_4 108.3(13) . . ? F2_4 C2_4 C1_4 108.8(11) . . ? F5_4 C3_4 F6_4 109.0(11) . . ? F5_4 C3_4 F4_4 107.2(11) . . ? F6_4 C3_4 F4_4 105.8(13) . . ? F5_4 C3_4 C1_4 111.5(7) . . ? F6_4 C3_4 C1_4 111.2(12) . . ? F4_4 C3_4 C1_4 111.7(11) . . ? F8_4 C4_4 F9_4 108.2(13) . . ? F8_4 C4_4 F7_4 106.5(12) . . ? F9_4 C4_4 F7_4 106.8(9) . . ? F8_4 C4_4 C1_4 112.9(13) . . ? F9_4 C4_4 C1_4 110.6(11) . . ? F7_4 C4_4 C1_4 111.6(7) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1_4 Al1 O1 C1 -74.8(9) . . . . ? O1_1 Al1 O1 C1 43.3(8) . . . . ? O1_3 Al1 O1 C1 -70.2(7) . . . . ? O2 Al1 O1 C1 169.7(3) . . . . ? O1_2 Al1 O1 C1 50.2(8) . . . . ? O1_4 Al1 O2 C5 -163.4(7) . . . . ? O1_1 Al1 O2 C5 78.1(7) . . . . ? O1 Al1 O2 C5 -41.9(3) . . . . ? O1_3 Al1 O2 C5 -164.0(6) . . . . ? O1_2 Al1 O2 C5 77.6(7) . . . . ? Al1 O2 C5 C6 -172.98(19) . . . . ? Al1 O2 C5 C8 67.7(3) . . . . ? Al1 O2 C5 C7 -53.8(3) . . . . ? O2 C5 C6 F12 44.1(2) . . . . ? C8 C5 C6 F12 164.88(18) . . . . ? C7 C5 C6 F12 -76.4(2) . . . . ? O2 C5 C6 F11 165.13(18) . . . . ? C8 C5 C6 F11 -74.0(2) . . . . ? C7 C5 C6 F11 44.7(3) . . . . ? O2 C5 C6 F10 -74.5(2) . . . . ? C8 C5 C6 F10 46.4(3) . . . . ? C7 C5 C6 F10 165.12(19) . . . . ? O2 C5 C7 F14 44.7(3) . . . . ? C6 C5 C7 F14 163.38(19) . . . . ? C8 C5 C7 F14 -78.0(2) . . . . ? O2 C5 C7 F15 165.28(19) . . . . ? C6 C5 C7 F15 -76.1(3) . . . . ? C8 C5 C7 F15 42.5(3) . . . . ? O2 C5 C7 F13 -74.0(2) . . . . ? C6 C5 C7 F13 44.6(3) . . . . ? C8 C5 C7 F13 163.24(19) . . . . ? O2 C5 C8 F17 38.0(3) . . . . ? C6 C5 C8 F17 -80.8(2) . . . . ? C7 C5 C8 F17 160.5(2) . . . . ? O2 C5 C8 F16 159.03(18) . . . . ? C6 C5 C8 F16 40.2(2) . . . . ? C7 C5 C8 F16 -78.5(2) . . . . ? O2 C5 C8 F18 -81.0(2) . . . . ? C6 C5 C8 F18 160.15(19) . . . . ? C7 C5 C8 F18 41.5(3) . . . . ? Al1 O1 C1 C2 41.7(3) . . . . ? Al1 O1 C1 C3 161.7(2) . . . . ? Al1 O1 C1 C4 -79.7(3) . . . . ? O1 C1 C2 F2 -44.5(2) . . . . ? C3 C1 C2 F2 -163.99(19) . . . . ? C4 C1 C2 F2 77.5(2) . . . . ? O1 C1 C2 F3 -165.32(18) . . . . ? C3 C1 C2 F3 75.2(2) . . . . ? C4 C1 C2 F3 -43.4(3) . . . . ? O1 C1 C2 F1 74.1(2) . . . . ? C3 C1 C2 F1 -45.4(3) . . . . ? C4 C1 C2 F1 -163.95(19) . . . . ? O1 C1 C3 F4 -44.6(3) . . . . ? C2 C1 C3 F4 76.8(2) . . . . ? C4 C1 C3 F4 -164.3(2) . . . . ? O1 C1 C3 F5 74.6(2) . . . . ? C2 C1 C3 F5 -164.04(18) . . . . ? C4 C1 C3 F5 -45.1(3) . . . . ? O1 C1 C3 F6 -165.12(18) . . . . ? C2 C1 C3 F6 -43.7(2) . . . . ? C4 C1 C3 F6 75.2(2) . . . . ? O1 C1 C4 F9 -41.1(3) . . . . ? C2 C1 C4 F9 -163.75(19) . . . . ? C3 C1 C4 F9 77.4(2) . . . . ? O1 C1 C4 F8 78.2(2) . . . . ? C2 C1 C4 F8 -44.5(3) . . . . ? C3 C1 C4 F8 -163.4(2) . . . . ? O1 C1 C4 F7 -161.6(2) . . . . ? C2 C1 C4 F7 75.8(3) . . . . ? C3 C1 C4 F7 -43.1(3) . . . . ? C35 C34 C33 C32 -0.7(4) . . . . ? C35 C34 C33 C37 177.2(2) . . . . ? C34 C33 C32 C31 1.9(4) . . . . ? C37 C33 C32 C31 -176.1(2) . . . . ? C33 C34 C35 C30 0.1(4) . . . . ? C33 C34 C35 C36 -177.9(2) . . . . ? C34 C35 C30 C31 -0.6(4) . . . . ? C36 C35 C30 C31 177.4(2) . . . . ? C33 C32 C31 C30 -2.4(4) . . . . ? C33 C32 C31 C38 175.8(2) . . . . ? C35 C30 C31 C32 1.7(4) . . . . ? C35 C30 C31 C38 -176.5(2) . . . . ? C22 C21 C20 C25 0.9(4) . . . . ? C28 C21 C20 C25 -179.2(2) . . . . ? C21 C20 C25 C24 -1.4(4) . . . . ? C21 C20 C25 C26 177.7(2) . . . . ? C20 C21 C22 C23 -0.4(4) . . . . ? C28 C21 C22 C23 179.7(2) . . . . ? C24 C23 C22 C21 0.5(4) . . . . ? C27 C23 C22 C21 -176.6(2) . . . . ? C20 C25 C24 C23 1.6(4) . . . . ? C26 C25 C24 C23 -177.6(2) . . . . ? C22 C23 C24 C25 -1.1(4) . . . . ? C27 C23 C24 C25 176.1(2) . . . . ? O1 Al1 O1_1 C1_1 -166(3) . . . . ? O1_3 Al1 O1_1 C1_1 -46(4) . . . . ? O2 Al1 O1_1 C1_1 74(3) . . . . ? Al1 O1_1 C1_1 C3_1 -51(4) . . . . ? Al1 O1_1 C1_1 C2_1 70(4) . . . . ? Al1 O1_1 C1_1 C4_1 -171(3) . . . . ? O1_1 C1_1 C2_1 F2_1 40.8(12) . . . . ? C3_1 C1_1 C2_1 F2_1 163.2(7) . . . . ? C4_1 C1_1 C2_1 F2_1 -77.1(8) . . . . ? O1_1 C1_1 C2_1 F3_1 -79.8(11) . . . . ? C3_1 C1_1 C2_1 F3_1 42.6(8) . . . . ? C4_1 C1_1 C2_1 F3_1 162.3(6) . . . . ? O1_1 C1_1 C2_1 F1_1 162.3(13) . . . . ? C3_1 C1_1 C2_1 F1_1 -75.2(11) . . . . ? C4_1 C1_1 C2_1 F1_1 44.5(11) . . . . ? O1_1 C1_1 C3_1 F5_1 41.3(13) . . . . ? C2_1 C1_1 C3_1 F5_1 -79.8(10) . . . . ? C4_1 C1_1 C3_1 F5_1 160.9(8) . . . . ? O1_1 C1_1 C3_1 F4_1 162.8(12) . . . . ? C2_1 C1_1 C3_1 F4_1 41.8(10) . . . . ? C4_1 C1_1 C3_1 F4_1 -77.5(10) . . . . ? O1_1 C1_1 C3_1 F6_1 -76.3(11) . . . . ? C2_1 C1_1 C3_1 F6_1 162.6(6) . . . . ? C4_1 C1_1 C3_1 F6_1 43.3(8) . . . . ? O1_1 C1_1 C4_1 F7_1 46.0(15) . . . . ? C3_1 C1_1 C4_1 F7_1 -75.7(11) . . . . ? C2_1 C1_1 C4_1 F7_1 164.6(9) . . . . ? O1_1 C1_1 C4_1 F9_1 -75.5(12) . . . . ? C3_1 C1_1 C4_1 F9_1 162.8(6) . . . . ? C2_1 C1_1 C4_1 F9_1 43.1(8) . . . . ? O1_1 C1_1 C4_1 F8_1 164.5(13) . . . . ? C3_1 C1_1 C4_1 F8_1 42.8(10) . . . . ? C2_1 C1_1 C4_1 F8_1 -76.9(10) . . . . ? O1_4 Al1 O1_2 C1_2 -26(3) . . . . ? O1 Al1 O1_2 C1_2 -153(3) . . . . ? O2 Al1 O1_2 C1_2 89(3) . . . . ? Al1 O1_2 C1_2 C3_2 -35(3) . . . . ? Al1 O1_2 C1_2 C2_2 -156(3) . . . . ? Al1 O1_2 C1_2 C4_2 86(3) . . . . ? O1_2 C1_2 C2_2 F3_2 78.0(11) . . . . ? C3_2 C1_2 C2_2 F3_2 -44.4(8) . . . . ? C4_2 C1_2 C2_2 F3_2 -163.8(5) . . . . ? O1_2 C1_2 C2_2 F1_2 -42.8(13) . . . . ? C3_2 C1_2 C2_2 F1_2 -165.2(9) . . . . ? C4_2 C1_2 C2_2 F1_2 75.4(10) . . . . ? O1_2 C1_2 C2_2 F2_2 -163.3(12) . . . . ? C3_2 C1_2 C2_2 F2_2 74.2(10) . . . . ? C4_2 C1_2 C2_2 F2_2 -45.1(10) . . . . ? O1_2 C1_2 C3_2 F4_2 80.7(12) . . . . ? C2_2 C1_2 C3_2 F4_2 -161.2(6) . . . . ? C4_2 C1_2 C3_2 F4_2 -41.4(8) . . . . ? O1_2 C1_2 C3_2 F6_2 -158.6(12) . . . . ? C2_2 C1_2 C3_2 F6_2 -40.6(9) . . . . ? C4_2 C1_2 C3_2 F6_2 79.2(9) . . . . ? O1_2 C1_2 C3_2 F5_2 -39.4(13) . . . . ? C2_2 C1_2 C3_2 F5_2 78.7(8) . . . . ? C4_2 C1_2 C3_2 F5_2 -161.5(7) . . . . ? O1_2 C1_2 C4_2 F9_2 72.6(10) . . . . ? C3_2 C1_2 C4_2 F9_2 -163.4(6) . . . . ? C2_2 C1_2 C4_2 F9_2 -43.1(8) . . . . ? O1_2 C1_2 C4_2 F8_2 -170.0(11) . . . . ? C3_2 C1_2 C4_2 F8_2 -46.0(10) . . . . ? C2_2 C1_2 C4_2 F8_2 74.3(10) . . . . ? O1_2 C1_2 C4_2 F7_2 -48.6(11) . . . . ? C3_2 C1_2 C4_2 F7_2 75.4(8) . . . . ? C2_2 C1_2 C4_2 F7_2 -164.3(7) . . . . ? O1_1 Al1 O1_3 C1_3 153(2) . . . . ? O1 Al1 O1_3 C1_3 -92(2) . . . . ? O2 Al1 O1_3 C1_3 27(3) . . . . ? Al1 O1_3 C1_3 C2_3 150(2) . . . . ? Al1 O1_3 C1_3 C4_3 -90(2) . . . . ? Al1 O1_3 C1_3 C3_3 31(3) . . . . ? O1_3 C1_3 C2_3 F3_3 -76.7(10) . . . . ? C4_3 C1_3 C2_3 F3_3 164.0(6) . . . . ? C3_3 C1_3 C2_3 F3_3 44.2(9) . . . . ? O1_3 C1_3 C2_3 F1_3 161.8(13) . . . . ? C4_3 C1_3 C2_3 F1_3 42.5(12) . . . . ? C3_3 C1_3 C2_3 F1_3 -77.3(13) . . . . ? O1_3 C1_3 C2_3 F2_3 43.7(12) . . . . ? C4_3 C1_3 C2_3 F2_3 -75.6(10) . . . . ? C3_3 C1_3 C2_3 F2_3 164.5(9) . . . . ? O1_3 C1_3 C3_3 F6_3 -81.3(11) . . . . ? C2_3 C1_3 C3_3 F6_3 162.1(6) . . . . ? C4_3 C1_3 C3_3 F6_3 41.1(9) . . . . ? O1_3 C1_3 C3_3 F5_3 156.5(12) . . . . ? C2_3 C1_3 C3_3 F5_3 39.9(11) . . . . ? C4_3 C1_3 C3_3 F5_3 -81.1(10) . . . . ? O1_3 C1_3 C3_3 F4_3 37.6(14) . . . . ? C2_3 C1_3 C3_3 F4_3 -79.0(11) . . . . ? C4_3 C1_3 C3_3 F4_3 160.0(9) . . . . ? O1_3 C1_3 C4_3 F7_3 46.4(13) . . . . ? C2_3 C1_3 C4_3 F7_3 162.7(9) . . . . ? C3_3 C1_3 C4_3 F7_3 -77.2(10) . . . . ? O1_3 C1_3 C4_3 F9_3 -72.2(11) . . . . ? C2_3 C1_3 C4_3 F9_3 44.1(9) . . . . ? C3_3 C1_3 C4_3 F9_3 164.2(6) . . . . ? O1_3 C1_3 C4_3 F8_3 167.8(12) . . . . ? C2_3 C1_3 C4_3 F8_3 -75.8(11) . . . . ? C3_3 C1_3 C4_3 F8_3 44.2(11) . . . . ? O1 Al1 O1_4 C1_4 -81(3) . . . . ? O2 Al1 O1_4 C1_4 36(3) . . . . ? O1_2 Al1 O1_4 C1_4 154(3) . . . . ? Al1 O1_4 C1_4 C3_4 -63(3) . . . . ? Al1 O1_4 C1_4 C2_4 59(4) . . . . ? Al1 O1_4 C1_4 C4_4 179(3) . . . . ? O1_4 C1_4 C2_4 F1_4 76.1(14) . . . . ? C3_4 C1_4 C2_4 F1_4 -162.2(7) . . . . ? C4_4 C1_4 C2_4 F1_4 -42.4(11) . . . . ? O1_4 C1_4 C2_4 F3_4 -46.1(19) . . . . ? C3_4 C1_4 C2_4 F3_4 75.6(15) . . . . ? C4_4 C1_4 C2_4 F3_4 -164.5(14) . . . . ? O1_4 C1_4 C2_4 F2_4 -163.8(16) . . . . ? C3_4 C1_4 C2_4 F2_4 -42.1(13) . . . . ? C4_4 C1_4 C2_4 F2_4 77.7(13) . . . . ? O1_4 C1_4 C3_4 F5_4 81.5(12) . . . . ? C2_4 C1_4 C3_4 F5_4 -41.7(11) . . . . ? C4_4 C1_4 C3_4 F5_4 -161.4(7) . . . . ? O1_4 C1_4 C3_4 F6_4 -156.5(14) . . . . ? C2_4 C1_4 C3_4 F6_4 80.2(13) . . . . ? C4_4 C1_4 C3_4 F6_4 -39.5(14) . . . . ? O1_4 C1_4 C3_4 F4_4 -38.5(16) . . . . ? C2_4 C1_4 C3_4 F4_4 -161.7(12) . . . . ? C4_4 C1_4 C3_4 F4_4 78.6(14) . . . . ? O1_4 C1_4 C4_4 F8_4 -167.5(16) . . . . ? C3_4 C1_4 C4_4 F8_4 74.2(14) . . . . ? C2_4 C1_4 C4_4 F8_4 -46.3(15) . . . . ? O1_4 C1_4 C4_4 F9_4 -46.1(16) . . . . ? C3_4 C1_4 C4_4 F9_4 -164.3(11) . . . . ? C2_4 C1_4 C4_4 F9_4 75.1(13) . . . . ? O1_4 C1_4 C4_4 F7_4 72.6(13) . . . . ? C3_4 C1_4 C4_4 F7_4 -45.6(10) . . . . ? C2_4 C1_4 C4_4 F7_4 -166.2(7) . . . . ? _refine_diff_density_max 0.406 _refine_diff_density_min -0.689 _refine_diff_density_rms 0.073 _shelx_res_file ; TITL p21c in P2(1)/c p21c.res created by SHELXL-2018/3 at 13:19:54 on 08-Aug-2019 CELL 0.71073 10.5086 20.9035 20.5072 90 94.13 90 ZERR 4 0.0003 0.0005 0.0005 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H O F AL GA UNIT 136 96 16 144 4 4 REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]- REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite REM https://doi.org/10.1107/S1600576718004508 SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4 SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4 SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4 SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4 SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7 SADI_CCF3 0.02 O1 C1 SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1 SIMU_CCF3 O1 > F9 RIGU_CCF3 O1 > F9 SAME_CCF3 O1 > F9 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! ACTA CONF L.S. 1 PLAN 20 SADI Al1 O1_* TEMP -173.18 BOND $H SIZE 0.11 0.10 0.99 fmap 2 SIMU 0.03 0.06 1 REM REM DSR REPLACE OC(CF3)3 WITH O1 C1 C4 ON O2 C5 C7 OCC 11 RESI CCF3 WGHT 0.049300 FVAR 0.08684 0.48166 0.55902 GA1 6 0.639513 0.561736 0.237758 11.00000 0.02411 0.02509 = 0.02491 0.00000 -0.00158 0.00159 AL1 5 0.064281 0.260190 0.478724 11.00000 0.01606 0.01976 = 0.01369 -0.00007 -0.00220 0.00124 O1 3 0.120467 0.336570 0.494130 11.00000 0.01593 0.02187 = 0.02317 -0.00115 -0.00225 -0.00160 O2 3 -0.097354 0.260914 0.489317 11.00000 0.01700 0.02602 = 0.01665 -0.00417 0.00040 0.00073 F10 4 -0.362563 0.278257 0.447769 11.00000 0.02265 0.04196 = 0.02735 0.00097 -0.01014 0.00190 F11 4 -0.404361 0.257815 0.547038 11.00000 0.02062 0.04885 = 0.03555 -0.00163 0.00538 -0.00228 F12 4 -0.301423 0.189571 0.492526 11.00000 0.02691 0.02714 = 0.04239 -0.00400 -0.00180 -0.00535 F13 4 -0.175183 0.202424 0.610080 11.00000 0.04034 0.04365 = 0.02848 0.01315 0.00120 0.00379 F14 4 -0.031518 0.275541 0.616640 11.00000 0.02288 0.05771 = 0.02207 -0.00630 -0.00811 0.00749 F15 4 -0.222344 0.297022 0.641449 11.00000 0.03254 0.06818 = 0.01960 -0.00712 0.00369 0.01577 F16 4 -0.313278 0.377295 0.540565 11.00000 0.02354 0.03308 = 0.04458 -0.00660 -0.00017 0.00939 F17 4 -0.189442 0.376065 0.461252 11.00000 0.04569 0.02834 = 0.03492 0.00598 0.00448 0.00192 F18 4 -0.110398 0.386667 0.560069 11.00000 0.02680 0.03300 = 0.04594 -0.01528 -0.00147 -0.00436 C5 1 -0.187321 0.282851 0.527506 11.00000 0.01747 0.02239 = 0.01764 -0.00030 -0.00196 0.00122 C6 1 -0.315963 0.251671 0.503988 11.00000 0.02202 0.02833 = 0.02384 0.00047 0.00088 0.00067 C7 1 -0.154299 0.264421 0.600364 11.00000 0.02018 0.03755 = 0.02243 -0.00178 -0.00027 0.00597 C8 1 -0.201069 0.356755 0.522178 11.00000 0.02168 0.02902 = 0.02940 -0.00587 0.00039 0.00035 C1 1 0.223139 0.375179 0.503814 11.00000 0.01563 0.02218 = 0.02106 0.00104 -0.00347 -0.00051 C2 1 0.325770 0.359140 0.456114 11.00000 0.02162 0.02860 = 0.03030 -0.00068 -0.00039 -0.00063 F1 4 0.290695 0.379726 0.395762 11.00000 0.03938 0.04638 = 0.02532 0.00201 0.00753 -0.00334 F2 4 0.342786 0.296339 0.451998 11.00000 0.02516 0.03092 = 0.04945 -0.00951 0.00445 0.00466 F3 4 0.439106 0.385305 0.473513 11.00000 0.01746 0.04354 = 0.05143 -0.00543 0.00374 -0.00641 C3 1 0.178864 0.445110 0.492597 11.00000 0.02221 0.02551 = 0.02731 0.00163 -0.00199 -0.00088 F4 4 0.100278 0.449626 0.439084 11.00000 0.03712 0.03267 = 0.03459 0.00784 -0.01231 0.00733 F5 4 0.116024 0.466252 0.542727 11.00000 0.03131 0.02826 = 0.03896 -0.00874 0.00246 0.00367 F6 4 0.276147 0.485252 0.485743 11.00000 0.03304 0.02488 = 0.04649 0.00509 0.00086 -0.00681 C4 1 0.282171 0.368632 0.575530 11.00000 0.02733 0.02969 = 0.02610 0.00067 -0.00750 -0.00362 F7 4 0.358327 0.417827 0.593769 11.00000 0.03452 0.03947 = 0.03403 -0.00366 -0.01521 -0.00995 F8 4 0.351892 0.315202 0.582799 11.00000 0.03636 0.03419 = 0.04108 0.00793 -0.02040 0.00475 F9 4 0.192063 0.365523 0.617272 11.00000 0.04144 0.05384 = 0.02015 0.00217 0.00000 -0.00931 C34 1 0.369703 0.548728 0.213201 11.00000 0.02002 0.02249 = 0.03079 -0.00487 -0.00290 0.00113 AFIX 43 H34 2 0.340368 0.506496 0.203866 11.00000 -1.20000 AFIX 0 C33 1 0.380575 0.569536 0.277905 11.00000 0.01599 0.03244 = 0.02433 0.00128 -0.00203 0.00415 C32 1 0.425173 0.631355 0.290545 11.00000 0.01543 0.03210 = 0.02656 -0.00924 -0.00400 0.00558 AFIX 43 H32 2 0.435587 0.645809 0.334526 11.00000 -1.20000 AFIX 0 C35 1 0.400676 0.588144 0.161618 11.00000 0.01782 0.02848 = 0.02229 -0.00165 -0.00583 0.00284 C30 1 0.443758 0.649851 0.176371 11.00000 0.02026 0.02429 = 0.02614 0.00456 -0.00252 0.00409 AFIX 43 H30 2 0.466094 0.677168 0.141976 11.00000 -1.20000 AFIX 0 C36 1 0.383709 0.565133 0.092086 11.00000 0.04297 0.03599 = 0.02259 -0.00274 -0.00392 0.00016 AFIX 137 H36A 2 0.294883 0.571492 0.075369 11.00000 -1.50000 H36B 2 0.404980 0.519546 0.090375 11.00000 -1.50000 H36C 2 0.440202 0.589360 0.065185 11.00000 -1.50000 AFIX 0 C31 1 0.454835 0.672445 0.240675 11.00000 0.01654 0.02497 = 0.03564 -0.00430 -0.00380 0.00410 C37 1 0.341145 0.527432 0.332519 11.00000 0.02650 0.04351 = 0.02841 0.00163 0.00199 -0.00427 AFIX 137 H37A 2 0.409049 0.526804 0.367870 11.00000 -1.50000 H37B 2 0.326063 0.483871 0.316065 11.00000 -1.50000 H37C 2 0.262663 0.544219 0.349164 11.00000 -1.50000 AFIX 0 C38 1 0.494310 0.740494 0.255563 11.00000 0.03632 0.02783 = 0.04824 -0.00734 -0.00686 -0.00104 AFIX 137 H38A 2 0.530123 0.759372 0.217156 11.00000 -1.50000 H38B 2 0.558750 0.741073 0.292562 11.00000 -1.50000 H38C 2 0.419731 0.765295 0.266654 11.00000 -1.50000 AFIX 0 C21 1 0.721927 0.447952 0.167561 11.00000 0.02895 0.02287 = 0.02623 -0.00352 -0.00154 0.00705 C20 1 0.838294 0.474763 0.190372 11.00000 0.02348 0.02997 = 0.02889 0.00415 0.00468 0.00696 AFIX 43 H20 2 0.894183 0.490749 0.159808 11.00000 -1.20000 AFIX 0 C23 1 0.673450 0.429166 0.280511 11.00000 0.03008 0.01946 = 0.02967 0.00331 0.00335 0.00508 C25 1 0.874370 0.478621 0.256918 11.00000 0.01977 0.02800 = 0.03489 0.00295 -0.00733 0.00368 C22 1 0.641003 0.425694 0.213106 11.00000 0.02685 0.02164 = 0.03419 -0.00071 -0.00333 0.00175 AFIX 43 H22 2 0.561275 0.407572 0.198152 11.00000 -1.20000 AFIX 0 C28 1 0.685659 0.443537 0.095305 11.00000 0.05025 0.03680 = 0.02585 -0.00651 -0.00449 0.00286 AFIX 137 H28A 2 0.672163 0.486642 0.077326 11.00000 -1.50000 H28B 2 0.606897 0.418637 0.088035 11.00000 -1.50000 H28C 2 0.754316 0.422459 0.073534 11.00000 -1.50000 AFIX 0 C27 1 0.588442 0.401782 0.328927 11.00000 0.04255 0.04060 = 0.03940 0.00848 0.00638 -0.00202 AFIX 137 H27A 2 0.582419 0.431842 0.365247 11.00000 -1.50000 H27B 2 0.623985 0.361147 0.345669 11.00000 -1.50000 H27C 2 0.503252 0.394423 0.307573 11.00000 -1.50000 AFIX 0 C24 1 0.790628 0.456425 0.301104 11.00000 0.03217 0.02718 = 0.02312 0.00019 -0.00473 0.00901 AFIX 43 H24 2 0.813753 0.459894 0.346610 11.00000 -1.20000 AFIX 0 C26 1 1.002697 0.505428 0.281386 11.00000 0.02884 0.06250 = 0.05037 0.00713 -0.01300 -0.00248 AFIX 137 H26A 2 1.045652 0.523124 0.244548 11.00000 -1.50000 H26B 2 1.055103 0.471240 0.302077 11.00000 -1.50000 H26C 2 0.990498 0.539293 0.313390 11.00000 -1.50000 AFIX 0 RESI 1 CCF3 PART 1 21 O1 3 0.158116 0.209440 0.527868 21.00000 0.02050 0.01868 = 0.02168 -0.00158 -0.00103 0.00599 C1 1 0.198917 0.149539 0.543482 21.00000 0.01946 0.01474 = 0.02428 0.00294 -0.00450 -0.00247 C2 1 0.283612 0.124886 0.490301 21.00000 0.04444 0.02582 = 0.02820 0.00177 -0.00017 0.00923 F1 4 0.355607 0.074917 0.510523 21.00000 0.04680 0.02789 = 0.02715 -0.00410 -0.00120 0.01279 F2 4 0.359474 0.170557 0.471489 21.00000 0.04020 0.03683 = 0.04494 0.00719 0.01805 0.01211 F3 4 0.212121 0.104106 0.438134 21.00000 0.08032 0.03917 = 0.02899 -0.01184 -0.02126 0.02445 C3 1 0.086523 0.103451 0.549644 21.00000 0.02256 0.03133 = 0.06315 0.01391 -0.00639 0.00098 F4 4 0.116911 0.041210 0.547418 21.00000 0.03360 0.02764 = 0.10523 0.02060 -0.00819 -0.00168 F5 4 -0.005096 0.114171 0.501983 21.00000 0.03159 0.03579 = 0.09659 0.00890 -0.03322 -0.00876 F6 4 0.032525 0.113022 0.606778 21.00000 0.04081 0.05296 = 0.08383 0.03214 0.03061 0.00247 C4 1 0.280511 0.152811 0.609857 21.00000 0.03674 0.02719 = 0.02379 0.00582 -0.00734 0.00815 F7 4 0.222458 0.187887 0.652499 21.00000 0.06642 0.04760 = 0.01612 0.00373 -0.00471 0.02228 F8 4 0.298382 0.094478 0.637285 21.00000 0.04914 0.03141 = 0.02861 0.01155 -0.00999 0.01290 F9 4 0.394940 0.177208 0.602404 21.00000 0.02817 0.03932 = 0.04517 -0.00403 -0.01888 0.00199 PART 0 RESI 0 RESI 2 CCF3 PART 2 -21 O1 3 0.141152 0.206954 0.532906 -21.00000 0.02154 0.02660 = 0.01301 0.00605 0.00036 0.00536 C1 1 0.182476 0.146664 0.545905 -21.00000 0.01959 0.02444 = 0.02081 -0.00004 -0.00354 0.00830 C2 1 0.192791 0.140574 0.621295 -21.00000 0.04239 0.02784 = 0.02407 0.00709 -0.00750 0.00144 F1 4 0.245159 0.192794 0.649228 -21.00000 0.05192 0.03851 = 0.03219 -0.00503 -0.01878 -0.00515 F2 4 0.263844 0.090264 0.641963 -21.00000 0.05995 0.04467 = 0.04097 0.01619 -0.01453 0.01435 F3 4 0.078612 0.131920 0.643533 -21.00000 0.05666 0.04942 = 0.03368 0.01037 0.01876 0.00378 C3 1 0.091502 0.094998 0.515319 -21.00000 0.02772 0.03062 = 0.03627 -0.00034 -0.00447 0.00208 F4 4 0.107888 0.085451 0.452550 -21.00000 0.05337 0.03851 = 0.03375 -0.01256 -0.00957 0.00632 F5 4 -0.029823 0.112021 0.519982 -21.00000 0.02255 0.04371 = 0.06271 -0.00443 -0.00584 -0.00350 F6 4 0.109204 0.039177 0.546028 -21.00000 0.05249 0.02459 = 0.04717 -0.00159 -0.00648 -0.00348 C4 1 0.316177 0.137057 0.519953 -21.00000 0.03160 0.02632 = 0.04985 0.00988 0.00709 0.00422 F7 4 0.319204 0.157497 0.458120 -21.00000 0.04428 0.04449 = 0.04363 0.01637 0.01909 0.01368 F8 4 0.354086 0.075879 0.521731 -21.00000 0.02978 0.03600 = 0.05355 0.01144 0.00725 0.02068 F9 4 0.405829 0.168081 0.556633 -21.00000 0.02253 0.03777 = 0.09009 0.00410 -0.00673 -0.00316 PART 0 RESI 0 RESI 3 CF3 PART 1 31 O1 3 0.088009 0.235057 0.400323 31.00000 0.01783 0.04573 = 0.00869 -0.00148 -0.00187 0.00579 C1 1 0.036601 0.231526 0.336795 31.00000 0.01439 0.03007 = 0.01760 0.00177 -0.00796 0.00601 C2 1 0.150456 0.233233 0.294475 31.00000 0.03966 0.04027 = 0.01784 -0.00484 -0.00299 0.00885 F1 4 0.121813 0.211741 0.232851 31.00000 0.04217 0.05907 = 0.01186 -0.00513 0.00126 0.00289 F2 4 0.246268 0.194482 0.319706 31.00000 0.02770 0.05345 = 0.02902 -0.00349 -0.00330 0.01753 F3 4 0.196637 0.292061 0.290376 31.00000 0.04429 0.04775 = 0.02860 0.00194 0.00559 -0.01265 C3 1 -0.052758 0.288678 0.318386 31.00000 0.03433 0.03997 = 0.02019 -0.00381 -0.00608 0.01194 F4 4 -0.005252 0.342910 0.346674 31.00000 0.05005 0.02721 = 0.02838 -0.00388 -0.01218 0.01289 F5 4 -0.067350 0.301071 0.253701 31.00000 0.04237 0.04063 = 0.01580 0.00072 -0.00455 0.01324 F6 4 -0.169163 0.279844 0.339280 31.00000 0.02397 0.06496 = 0.03144 -0.00006 -0.00465 0.01722 C4 1 -0.039324 0.168633 0.325780 31.00000 0.03251 0.04328 = 0.02358 -0.00223 -0.01144 -0.00482 F7 4 -0.114204 0.158182 0.373065 31.00000 0.02874 0.05075 = 0.02800 -0.00309 0.00085 -0.01888 F8 4 -0.112337 0.168639 0.268132 31.00000 0.05439 0.04951 = 0.02843 0.00051 -0.02203 -0.00828 F9 4 0.041390 0.118709 0.324856 31.00000 0.05483 0.03231 = 0.03803 -0.00747 -0.01069 0.00558 RESI 0 PART 0 REM rem dsr put oc(cf3)3 with o1 c1 c2 c3 c4 on O1_3 c1_3 q6 Q4 q7 resi ccf3 = RESI CCF3 4 PART 2 -31 O1 3 0.075037 0.235472 0.399642 -31.00000 0.01483 0.01988 = 0.01936 -0.00537 -0.00515 0.00401 C1 1 0.028467 0.234636 0.336927 -31.00000 0.02276 0.03631 = 0.01088 -0.01024 -0.00014 0.00360 C2 1 0.018823 0.302575 0.307550 -31.00000 0.04584 0.04118 = 0.01895 -0.00004 -0.00887 0.00579 F1 4 0.130216 0.325520 0.293384 -31.00000 0.06165 0.04315 = 0.03523 0.00834 -0.00132 -0.01151 F2 4 -0.057099 0.300843 0.252783 -31.00000 0.07766 0.07178 = 0.03090 0.00192 -0.02837 0.02572 F3 4 -0.033762 0.340595 0.350034 -31.00000 0.06341 0.04441 = 0.03875 -0.00805 -0.01440 0.02592 C3 1 -0.103615 0.202225 0.332317 -31.00000 0.02811 0.06081 = 0.01472 -0.00626 -0.00374 -0.00662 F4 4 -0.107376 0.152443 0.373201 -31.00000 0.05208 0.07245 = 0.04910 0.01735 -0.01033 -0.02066 F5 4 -0.194206 0.242390 0.347085 -31.00000 0.01951 0.08324 = 0.03137 -0.01427 -0.00645 0.00711 F6 4 -0.132273 0.178712 0.272707 -31.00000 0.03515 0.08244 = 0.02549 -0.02100 -0.00626 -0.01881 C4 1 0.121559 0.194396 0.298133 -31.00000 0.02977 0.04522 = 0.01581 -0.00537 -0.00066 0.01105 F7 4 0.112457 0.132062 0.311376 -31.00000 0.05692 0.03833 = 0.03446 -0.00577 0.00171 0.01875 F8 4 0.099919 0.200371 0.233993 -31.00000 0.04332 0.07022 = 0.01665 -0.01039 0.00323 0.01545 F9 4 0.241722 0.211230 0.314172 -31.00000 0.02020 0.06500 = 0.02837 -0.00278 0.00498 0.01667 PART 0 RESI 0 HKLF 4 REM p21c in P2(1)/c REM wR2 = 0.100809, GooF = S = 1.01523, Restrained GooF = 0.94652 for all data REM R1 = 0.039983 for 7085 Fo > 4sig(Fo) and 0.079441 for all 10786 data REM 945 parameters refined using 1924 restraints END WGHT 0.0493 0.0000 REM Highest difference peak 0.406, deepest hole -0.689, 1-sigma level 0.073 Q1 1 0.6918 0.6019 0.2176 11.00000 0.05 0.41 Q2 1 0.7506 0.5647 0.2192 11.00000 0.05 0.36 Q3 1 0.6807 0.5285 0.2072 11.00000 0.05 0.36 Q4 1 0.7401 0.4707 0.0667 11.00000 0.05 0.35 Q5 1 0.2756 0.3717 0.4871 11.00000 0.05 0.33 Q6 1 0.6860 0.3929 0.0901 11.00000 0.05 0.33 Q7 1 0.5918 0.5882 0.2737 11.00000 0.05 0.32 Q8 1 0.6394 0.4370 0.3132 11.00000 0.05 0.31 Q9 1 -0.1802 0.3161 0.5156 11.00000 0.05 0.31 Q10 1 0.1829 0.3571 0.4989 11.00000 0.05 0.31 Q11 1 -0.1286 0.2540 0.4775 11.00000 0.05 0.30 Q12 1 0.5863 0.6685 0.2340 11.00000 0.05 0.30 Q13 1 0.5938 0.5394 0.2789 11.00000 0.05 0.30 Q14 1 0.1385 0.3033 0.4745 11.00000 0.05 0.30 Q15 1 -0.1350 0.2674 0.5111 11.00000 0.05 0.29 Q16 1 0.5874 0.5160 0.2606 11.00000 0.05 0.29 Q17 1 0.3484 0.5659 0.2460 11.00000 0.05 0.29 Q18 1 0.8795 0.5410 0.3472 11.00000 0.05 0.28 Q19 1 -0.1713 0.2796 0.5595 11.00000 0.05 0.28 Q20 1 0.1928 0.4095 0.5090 11.00000 0.05 0.27 ; _shelx_res_checksum 64461 _shelx_hkl_file ; 1 0 0 323.11 10.61 1 0 0 339.50 10.60 2 0 0 314.68 10.15 -2 0 0 315.79 10.22 -2 0 0 312.67 10.15 -3 0 0 259.16 8.54 -3 0 0 259.24 8.64 -3 0 0 270.71 8.60 -4 0 0 999.89 32.00 -4 0 0 1000.00 32.11 -5 0 0 2.58 0.56 -5 0 0 2.08 0.52 -5 0 0 2.02 0.43 -6 0 0 23.04 1.35 -6 0 0 23.49 1.42 -6 0 0 19.69 1.14 -7 0 0 69.32 2.90 -7 0 0 66.92 2.94 -7 0 0 66.54 2.64 -8 0 0 5.33 0.73 -8 0 0 6.08 0.95 -9 0 0 17.52 1.60 -9 0 0 16.39 1.29 -10 0 0 2.83 0.91 -10 0 0 1.14 0.65 -11 0 0 22.53 2.03 -12 0 0 9.30 1.53 -13 0 0 11.00 1.72 -1 -1 0 76.37 2.49 1 -1 0 74.95 2.45 1 -1 0 77.64 2.44 1 1 0 68.99 2.42 -2 -1 0 0.62 0.18 -2 -1 0 1.19 0.27 -2 -1 0 0.83 0.23 2 1 0 0.66 0.21 2 1 0 0.76 0.17 -2 1 0 0.79 0.19 -2 1 0 0.68 0.21 -2 1 0 0.62 0.21 -3 -1 0 13.21 0.64 -3 -1 0 13.54 0.74 -3 -1 0 13.88 0.79 3 1 0 13.92 0.73 -3 1 0 12.77 0.73 -3 1 0 14.33 0.75 -3 1 0 12.72 0.65 -4 -1 0 117.08 3.99 -4 -1 0 110.15 3.84 -4 -1 0 116.53 4.04 -4 1 0 118.49 4.00 4 1 0 111.07 3.94 -4 1 0 109.70 3.97 -4 1 0 106.72 3.84 -5 -1 0 4.44 0.68 -5 -1 0 4.14 0.61 -5 -1 0 3.94 0.50 -5 1 0 3.75 0.60 5 1 0 2.56 0.50 -5 1 0 3.61 0.61 -5 1 0 3.48 0.50 -6 -1 0 0.01 0.40 -6 -1 0 0.27 0.37 -6 -1 0 0.88 0.53 -6 1 0 1.29 0.53 -6 1 0 0.45 0.43 6 1 0 0.64 0.40 -6 1 0 0.30 0.36 -7 -1 0 22.76 1.27 -7 -1 0 23.35 1.53 -7 -1 0 23.60 1.47 -7 1 0 21.73 1.41 -7 1 0 25.26 1.31 -7 1 0 22.54 1.48 7 1 0 24.87 1.40 -8 -1 0 26.96 1.77 -8 -1 0 29.44 1.51 -8 1 0 26.00 1.77 -8 1 0 25.31 1.47 -9 -1 0 14.34 1.12 -9 -1 0 14.54 1.48 -9 1 0 15.34 1.51 -9 1 0 12.48 1.13 -10 -1 0 3.27 0.96 -10 1 0 4.00 0.82 -10 1 0 2.99 0.95 -11 -1 0 12.75 1.63 -11 1 0 17.96 1.82 -12 -1 0 0.21 0.90 -12 1 0 -0.68 0.82 -13 -1 0 5.20 1.38 -13 1 0 5.04 1.34 0 2 0 501.69 16.01 -1 -2 0 342.64 11.14 -1 -2 0 345.44 11.09 1 -2 0 364.50 11.14 1 -2 0 362.34 11.06 1 2 0 327.19 11.09 -1 2 0 339.38 11.13 1 2 0 347.42 11.06 -2 -2 0 39.22 1.38 -2 -2 0 38.56 1.50 -2 -2 0 39.76 1.47 -2 2 0 39.76 1.42 2 2 0 34.84 1.36 -2 2 0 38.75 1.45 2 2 0 38.72 1.46 -2 2 0 41.44 1.43 -3 -2 0 188.80 6.18 -3 -2 0 190.81 6.27 -3 -2 0 186.04 6.34 3 2 0 187.22 6.25 -3 2 0 187.39 6.21 -3 2 0 192.00 6.25 -3 2 0 188.19 6.26 -4 -2 0 36.03 1.67 -4 -2 0 38.34 1.65 -4 -2 0 37.18 1.47 -4 2 0 39.05 1.62 4 2 0 35.80 1.58 -4 2 0 35.81 1.49 -4 2 0 38.37 1.60 -5 -2 0 3.48 0.62 -5 -2 0 3.17 0.46 -5 -2 0 2.96 0.57 -5 2 0 3.79 0.58 -5 2 0 2.65 0.47 -5 2 0 3.49 0.59 5 2 0 3.46 0.54 -6 -2 0 6.00 0.77 -6 -2 0 6.14 0.85 -6 -2 0 7.92 0.69 6 2 0 6.06 0.72 -6 2 0 6.57 0.68 -6 2 0 6.25 0.79 -6 2 0 8.85 0.86 -7 -2 0 2.17 0.50 -7 -2 0 2.26 0.59 -7 -2 0 1.17 0.63 -7 2 0 1.79 0.64 -7 2 0 2.57 0.55 -7 2 0 1.76 0.54 7 2 0 1.79 0.52 -8 -2 0 62.65 2.64 -8 -2 0 66.48 3.09 -8 2 0 66.64 2.97 -8 2 0 69.78 2.74 -9 -2 0 4.77 1.01 -9 -2 0 4.47 0.75 -9 2 0 4.75 0.97 -9 2 0 5.25 0.84 -10 -2 0 0.10 0.73 -10 2 0 -0.01 0.58 -10 2 0 -0.43 0.68 -11 -2 0 25.48 2.05 -11 2 0 22.74 2.04 -12 -2 0 5.24 1.29 -12 2 0 2.46 1.08 -13 -2 0 1.36 1.13 -13 2 0 0.72 1.03 0 -3 0 0.05 0.09 0 -3 0 -0.19 0.09 0 3 0 -0.15 0.11 -1 -3 0 236.56 7.76 -1 -3 0 231.52 7.74 -1 -3 0 233.73 7.72 -1 -3 0 248.99 7.72 -1 3 0 245.31 7.63 -1 3 0 240.19 7.75 1 3 0 243.60 7.71 1 3 0 237.11 7.75 1 3 0 243.04 7.72 -1 3 0 233.49 7.69 -2 -3 0 1.62 0.23 -2 -3 0 1.04 0.26 -2 -3 0 0.87 0.30 -2 -3 0 1.47 0.31 -2 3 0 1.36 0.25 2 3 0 1.12 0.25 -2 3 0 0.99 0.24 -2 3 0 1.33 0.22 2 3 0 1.28 0.20 -3 -3 0 3.08 0.31 -3 -3 0 3.05 0.40 -3 -3 0 2.31 0.40 3 3 0 2.78 0.37 -3 3 0 3.07 0.39 -3 3 0 2.87 0.35 -3 3 0 3.67 0.39 -4 -3 0 9.68 0.85 -4 -3 0 13.43 0.87 -4 -3 0 8.56 0.62 -4 3 0 9.87 0.69 -4 3 0 9.95 0.76 -4 3 0 10.70 0.78 4 3 0 9.62 0.77 -5 -3 0 34.45 1.79 -5 -3 0 37.52 1.75 -5 -3 0 37.21 1.53 5 3 0 38.31 1.70 -5 3 0 37.02 1.60 -5 3 0 36.12 1.70 -5 3 0 35.96 1.68 -6 -3 0 6.01 0.60 -6 -3 0 6.17 0.84 -6 -3 0 5.49 0.74 -6 3 0 7.30 0.80 -6 3 0 6.25 0.69 6 3 0 5.43 0.69 -6 3 0 6.05 0.75 -7 -3 0 1.14 0.64 -7 -3 0 0.86 0.52 -7 -3 0 0.39 0.37 -7 3 0 -0.34 0.48 -7 3 0 0.46 0.43 -7 3 0 0.18 0.43 -8 -3 0 13.71 1.03 -8 -3 0 12.85 1.37 -8 3 0 13.38 1.30 -8 3 0 11.81 1.05 -9 -3 0 6.26 0.82 -9 -3 0 4.20 1.04 -9 3 0 5.76 1.01 -9 3 0 5.77 0.86 -10 -3 0 5.70 1.12 -10 3 0 7.34 1.02 -10 3 0 6.68 1.18 -11 -3 0 3.58 1.09 -11 3 0 1.27 0.89 -12 -3 0 25.36 2.34 -12 3 0 21.86 2.09 -13 -3 0 0.93 1.09 -13 3 0 0.95 1.14 0 -4 0 49.17 1.73 0 4 0 50.57 1.72 0 4 0 53.78 1.84 0 4 0 52.29 1.81 -1 -4 0 128.14 4.28 -1 -4 0 129.73 4.21 -1 -4 0 126.68 4.24 -1 4 0 126.11 4.24 1 4 0 117.94 4.26 -1 4 0 134.89 4.23 2 -4 0 23.45 0.87 2 -4 0 20.74 0.96 -2 -4 0 21.40 1.06 -2 -4 0 22.11 1.06 -2 -4 0 22.74 0.91 -2 -4 0 22.29 1.02 -2 4 0 22.61 0.87 -2 4 0 21.54 0.96 -2 4 0 23.28 0.98 2 4 0 21.34 1.00 -3 -4 0 20.35 1.09 -3 -4 0 19.91 1.10 -3 -4 0 20.00 0.90 3 -4 0 21.21 1.00 -3 -4 0 21.33 1.04 -3 4 0 20.56 0.95 3 4 0 20.22 1.04 -3 4 0 22.47 0.94 -3 4 0 21.99 1.02 -4 -4 0 22.03 1.22 4 -4 0 20.44 1.12 -4 -4 0 21.92 1.29 -4 -4 0 22.61 1.03 4 4 0 22.11 1.19 -4 4 0 23.64 1.13 -4 4 0 24.13 1.16 -4 4 0 24.77 1.22 -5 -4 0 6.32 0.57 -5 -4 0 3.56 0.69 -5 -4 0 4.41 0.67 5 -4 0 5.77 0.64 -5 4 0 6.61 0.69 -5 4 0 5.76 0.69 5 4 0 5.63 0.66 -5 4 0 6.14 0.64 -6 -4 0 -0.04 0.32 -6 -4 0 0.05 0.49 6 -4 0 0.39 0.36 -6 -4 0 -0.25 0.39 -6 4 0 -0.38 0.34 -6 4 0 -0.28 0.36 -6 4 0 -0.18 0.42 6 4 0 0.25 0.37 -7 -4 0 23.13 1.47 -7 -4 0 23.26 1.23 -7 -4 0 22.59 1.60 7 -4 0 22.19 1.35 -7 4 0 24.16 1.48 -7 4 0 22.53 1.31 -7 4 0 23.20 1.43 -8 -4 0 10.82 0.92 -8 -4 0 9.46 1.24 -8 4 0 9.57 1.09 -8 4 0 9.09 0.97 -9 -4 0 31.35 1.61 -9 -4 0 26.84 1.98 -9 4 0 26.27 1.84 -9 4 0 27.27 1.67 -10 -4 0 8.38 1.32 -10 4 0 11.23 1.18 -10 4 0 11.68 1.38 -11 -4 0 0.80 0.95 -11 4 0 -0.33 0.78 -11 4 0 -0.84 0.63 -12 -4 0 4.12 1.27 -12 4 0 5.66 1.27 -13 -4 0 -0.21 1.01 -13 4 0 1.60 1.10 -1 -5 0 99.32 3.32 -1 -5 0 96.25 3.31 -1 -5 0 95.56 3.36 -1 -5 0 93.45 3.28 -1 5 0 100.15 3.33 -1 5 0 98.69 3.31 2 -5 0 141.46 4.60 2 -5 0 136.79 4.43 -2 -5 0 130.90 4.66 -2 -5 0 134.51 4.55 -2 -5 0 136.01 4.70 -2 -5 0 138.23 4.63 -2 5 0 133.44 4.59 -2 5 0 136.60 4.44 2 5 0 136.24 4.62 2 5 0 133.43 4.69 -2 5 0 146.23 4.64 -3 -5 0 162.56 5.76 -3 -5 0 165.13 5.68 -3 -5 0 167.17 5.76 -3 -5 0 164.01 5.56 3 -5 0 166.95 5.63 -3 5 0 166.70 5.53 3 5 0 171.21 5.68 -3 5 0 171.26 5.65 -3 5 0 174.62 5.65 -4 -5 0 53.76 2.23 4 -5 0 51.87 2.13 -4 -5 0 52.19 2.28 -4 -5 0 52.63 2.01 -4 5 0 50.52 2.13 4 5 0 55.41 2.21 -4 5 0 56.52 2.13 -4 5 0 57.24 2.08 5 -5 0 0.74 0.37 -5 -5 0 0.85 0.34 -5 -5 0 -0.21 0.46 -5 -5 0 0.68 0.44 -5 5 0 0.60 0.38 -5 5 0 0.48 0.39 5 5 0 0.50 0.39 -5 5 0 0.86 0.43 6 -5 0 1.63 0.43 -6 -5 0 1.27 0.58 -6 -5 0 0.87 0.39 -6 -5 0 0.92 0.48 -6 5 0 1.35 0.50 6 5 0 1.63 0.47 -6 5 0 1.53 0.46 -6 5 0 1.07 0.46 -7 -5 0 3.38 0.80 -7 -5 0 3.87 0.59 -7 -5 0 3.36 0.72 7 -5 0 4.47 0.69 -7 5 0 5.45 0.73 -7 5 0 4.67 0.74 -7 5 0 3.30 0.69 -8 -5 0 37.10 2.21 -8 -5 0 36.46 1.72 -8 5 0 35.37 1.82 -8 5 0 35.47 1.99 -9 -5 0 13.80 1.55 -9 5 0 18.50 1.33 -9 5 0 16.41 1.49 -10 -5 0 1.69 0.91 -10 5 0 4.64 1.02 -10 5 0 3.49 0.86 -11 -5 0 5.00 1.24 -11 5 0 5.02 1.00 -11 5 0 4.76 1.10 -12 -5 0 5.86 1.39 -12 5 0 11.40 1.58 -13 -5 0 6.28 1.53 -13 5 0 7.85 1.55 0 -6 0 146.35 4.71 0 6 0 139.21 4.83 0 6 0 146.49 4.83 -1 -6 0 91.70 3.16 -1 -6 0 87.69 3.23 -1 -6 0 93.55 3.17 1 6 0 89.17 3.24 -1 6 0 92.16 3.18 -1 6 0 95.55 3.21 -2 -6 0 24.36 1.20 -2 -6 0 23.14 1.15 -2 -6 0 23.76 1.02 -2 -6 0 25.33 1.15 2 -6 0 24.63 1.10 -2 6 0 25.27 1.12 -2 6 0 25.69 1.11 2 6 0 24.17 1.19 -3 -6 0 155.38 5.26 3 -6 0 150.61 5.12 -3 -6 0 153.52 5.06 -3 -6 0 148.92 5.27 -3 -6 0 144.31 5.17 -3 6 0 144.79 5.11 -3 6 0 156.89 5.16 3 6 0 149.38 5.16 -3 6 0 151.04 4.96 -4 -6 0 89.41 3.09 -4 -6 0 85.26 3.36 4 -6 0 84.39 3.19 -4 -6 0 82.61 3.27 4 6 0 85.85 3.24 -4 6 0 88.44 3.22 -4 6 0 91.77 3.21 -4 6 0 86.75 3.07 -5 -6 0 11.48 1.07 -5 -6 0 8.84 0.89 5 -6 0 9.24 0.84 -5 -6 0 9.56 0.73 -5 6 0 10.17 0.88 -5 6 0 11.88 0.88 -5 6 0 10.48 0.81 5 6 0 8.99 0.87 -6 -6 0 1.09 0.52 -6 -6 0 0.69 0.54 6 -6 0 1.04 0.41 -6 -6 0 0.02 0.33 6 6 0 0.20 0.37 -6 6 0 0.57 0.39 -6 6 0 1.17 0.46 -6 6 0 0.09 0.39 -7 -6 0 112.62 4.04 -7 -6 0 112.18 4.53 -7 6 0 110.70 4.21 -7 6 0 112.57 4.18 -8 -6 0 -0.19 0.68 -8 -6 0 -0.76 0.44 -8 6 0 -0.20 0.56 -8 6 0 -0.07 0.52 -9 -6 0 22.49 1.86 -9 6 0 25.87 1.78 -9 6 0 29.60 1.66 -10 -6 0 3.82 1.12 -10 6 0 4.70 0.92 -10 6 0 2.52 0.90 -11 -6 0 3.65 1.19 -11 6 0 6.48 1.08 -11 6 0 3.55 1.04 -12 -6 0 2.08 1.18 -12 6 0 0.57 0.93 -13 -6 0 0.89 1.13 0 7 0 1.55 0.30 -1 -7 0 21.28 1.07 -1 -7 0 22.41 1.01 1 7 0 21.42 1.00 -1 7 0 22.27 1.04 1 7 0 22.19 1.11 -1 7 0 23.20 1.05 -2 -7 0 29.12 1.30 -2 -7 0 25.90 1.17 -2 -7 0 26.64 1.34 2 -7 0 29.07 1.26 -2 -7 0 27.95 1.32 -2 7 0 29.27 1.27 -2 7 0 28.23 1.27 2 7 0 28.36 1.36 -3 -7 0 34.44 1.66 -3 -7 0 33.61 1.59 -3 -7 0 34.33 1.45 -3 -7 0 37.14 1.73 3 -7 0 33.94 1.53 -3 7 0 38.42 1.58 -3 7 0 33.78 1.53 -3 7 0 36.10 1.33 -4 -7 0 16.00 1.09 -4 -7 0 15.08 0.90 4 -7 0 15.12 0.99 -4 -7 0 16.15 1.19 4 7 0 16.29 1.08 -4 7 0 16.84 1.04 -4 7 0 16.77 0.89 -4 7 0 17.49 1.01 5 -7 0 171.47 5.92 -5 -7 0 168.16 6.15 -5 -7 0 172.50 5.80 -5 -7 0 169.32 6.04 -5 7 0 175.70 5.94 5 7 0 162.01 5.96 -5 7 0 172.23 5.81 -5 7 0 172.56 5.95 -6 -7 0 0.55 0.37 -6 -7 0 0.39 0.45 -6 -7 0 1.31 0.64 6 -7 0 0.76 0.39 -6 7 0 0.30 0.39 -6 7 0 1.67 0.49 -6 7 0 0.76 0.45 6 7 0 0.62 0.42 -7 -7 0 51.83 2.67 -7 -7 0 54.54 2.22 -7 7 0 55.49 2.38 -7 7 0 52.75 2.36 -8 -7 0 3.31 0.91 -8 -7 0 3.54 0.64 -8 7 0 2.60 0.73 -8 7 0 2.76 0.70 -9 -7 0 0.52 0.76 -9 7 0 3.19 0.80 -9 7 0 2.66 0.78 -10 -7 0 3.60 1.12 -10 7 0 5.51 1.05 -10 7 0 7.73 1.11 -11 -7 0 3.38 1.13 -11 7 0 5.87 1.05 -11 7 0 3.09 1.02 -12 -7 0 4.20 1.27 -13 -7 0 9.43 1.75 0 -8 0 23.11 1.00 0 8 0 26.99 1.22 0 8 0 25.88 1.14 -1 -8 0 169.66 5.71 -1 -8 0 167.56 5.81 -1 8 0 176.04 5.77 1 8 0 168.91 5.74 -1 8 0 173.23 5.78 1 8 0 168.54 5.83 -2 -8 0 92.32 3.36 -2 -8 0 88.13 3.40 2 -8 0 93.10 3.30 -2 -8 0 88.68 3.23 -2 -8 0 91.55 3.33 -2 8 0 93.89 3.30 -2 8 0 95.77 3.33 2 8 0 89.67 3.41 3 -8 0 78.76 2.83 -3 -8 0 71.80 2.85 -3 -8 0 75.29 2.94 -3 -8 0 73.24 2.71 -3 -8 0 71.53 2.95 -3 8 0 78.61 2.84 -3 8 0 75.42 2.51 -3 8 0 75.83 2.81 -3 8 0 70.76 2.49 4 -8 0 295.37 9.63 -4 -8 0 283.96 9.54 -4 -8 0 286.80 9.71 -4 -8 0 287.91 9.83 -4 8 0 284.52 9.61 -4 8 0 291.30 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266.338 17.412 2 3 6 0 272.402 13.865 3 -9 3 0 257.733 17.041 1 6 -9 0 268.224 14.214 4 -6 -3 0 264.608 15.892 1 -3 9 0 275.251 14.094 3 -9 3 0 272.304 18.199 2 6 -9 0 268.139 16.384 1 9 -6 0 269.199 16.502 1 -2 -7 0 589.630 34.213 2 7 2 0 601.808 27.343 3 -7 9 0 557.369 35.548 2 -7 9 0 560.652 27.686 3 2 -9 0 601.726 34.653 2 2 -9 0 582.403 31.383 1 -2 -7 0 530.347 30.532 1 -9 7 0 595.191 35.665 2 -9 7 0 593.915 27.249 3 -7 -2 0 543.596 31.496 1 2 7 0 583.232 27.951 3 7 -9 0 590.666 29.373 4 -9 2 0 566.975 32.445 1 9 -7 0 577.483 32.091 1 -9 2 0 587.392 34.805 2 -7 -2 0 508.098 33.851 2 -2 9 0 565.786 28.063 3 7 -9 0 568.080 32.010 1 -8 9 0 45.9188 3.1127 3 -1 -8 0 43.6487 4.8833 2 1 -9 0 51.9808 4.1341 1 -9 8 0 51.0319 2.9906 3 -9 8 0 50.4744 5.9880 2 1 -9 0 61.4132 5.6588 2 -1 -8 0 48.3815 3.7068 1 -8 9 0 49.4467 5.8603 2 -8 -1 0 46.8698 4.6397 1 8 -9 0 44.1237 4.6262 1 -8 -1 0 41.7916 4.8135 2 1 8 0 50.4063 3.4547 3 8 -9 0 45.4960 2.9595 4 9 -8 0 39.4213 3.0578 4 -9 1 0 47.9430 4.8530 1 -9 1 0 48.4889 5.2347 2 9 -8 0 52.5411 4.8510 1 -9 9 0 127.047 6.632 3 0 -9 0 124.180 9.628 2 -9 9 0 116.675 10.539 2 0 -9 0 121.648 7.809 1 9 -9 0 116.076 8.889 1 -9 0 0 108.792 9.404 2 -9 0 0 123.084 9.086 1 0 9 0 125.210 7.107 3 9 -9 0 120.961 6.876 4 5 -10 0 12.5571 2.6170 1 -5 -5 0 11.4973 2.5793 2 -10 5 0 14.2603 3.7126 2 5 5 0 12.0357 1.5597 3 -5 -5 0 15.1693 2.1956 1 -5 10 0 14.6534 1.8074 3 -10 5 0 11.3462 2.9734 1 6 4 0 315.593 15.591 3 -6 10 0 309.596 15.881 3 4 -10 0 313.989 18.489 1 -4 -6 0 319.990 20.042 2 4 -10 0 311.470 20.577 2 -10 6 0 348.875 21.748 2 -6 10 0 305.047 21.396 2 -4 -6 0 303.623 17.531 1 -6 -4 0 310.234 19.955 2 4 6 0 293.459 15.777 3 -10 4 0 347.375 20.082 1 -4 10 0 306.602 16.025 3 -10 4 0 332.066 21.238 2 -6 -4 0 317.476 18.078 1 6 -10 0 306.355 18.660 1 10 -6 0 321.175 18.938 1 3 -10 0 222.305 13.465 1 -3 -7 0 221.126 14.860 2 -7 10 0 207.600 11.316 3 -10 7 0 219.086 16.252 2 -7 10 0 225.458 16.343 2 3 -10 0 205.019 15.054 2 7 3 0 231.589 11.009 3 7 -10 0 214.059 13.855 1 -3 10 0 214.502 11.624 3 10 -7 0 217.906 13.982 1 -7 -3 0 216.563 14.757 2 -10 3 0 240.733 14.975 1 -7 -3 0 217.822 13.310 1 -10 3 0 223.659 15.570 2 3 7 0 206.378 11.409 3 -8 10 0 76.1758 4.5383 3 2 -10 0 67.2641 5.5202 1 -2 -8 0 76.0754 6.6502 2 -8 10 0 67.2748 7.4668 2 -10 8 0 73.2140 7.7824 2 2 -10 0 67.6547 6.7424 2 8 -10 0 72.7934 6.2970 1 -2 10 0 69.3237 4.7361 3 -10 2 0 72.9434 7.1537 2 -8 -2 0 69.3990 6.5727 2 10 -8 0 78.5701 6.5126 1 -10 2 0 67.5514 6.4841 1 -8 -2 0 76.5981 6.0876 1 -9 10 0 508.373 33.638 2 -9 10 0 530.122 25.571 3 -10 9 0 511.029 33.672 2 -1 -9 0 552.966 32.362 2 1 -10 0 544.768 32.442 2 -1 10 0 505.886 25.999 3 9 -10 0 505.826 30.114 1 -10 1 0 535.293 32.504 2 -9 -1 0 546.487 32.291 2 10 -9 0 517.535 30.176 1 -9 -1 0 513.580 29.923 1 -10 1 0 521.774 30.323 1 0 -10 0 10.2585 2.5966 2 -10 10 0 9.65612 3.53275 2 -10 0 0 7.58285 2.42915 1 10 -10 0 5.13027 2.09167 1 -10 0 0 3.00291 2.16206 2 5 -11 0 14.3903 3.3997 2 -5 -6 0 14.1322 3.0974 2 -6 11 0 12.3853 3.7695 2 -6 11 0 15.7512 2.0590 3 6 5 0 19.6958 1.8485 3 5 -11 0 15.2394 3.0956 1 -11 6 0 18.9362 4.3381 2 -6 -5 0 20.6821 3.6686 2 -5 11 0 15.7284 2.1013 3 5 6 0 17.8337 2.0300 3 -11 5 0 17.6392 4.2117 2 -11 5 0 18.4320 3.9005 1 6 -11 0 21.5770 3.5242 1 4 -11 0 24.4909 3.5650 1 -4 -7 0 23.9610 3.8566 2 4 -11 0 16.9206 3.7752 2 7 4 0 25.9858 2.0339 3 -7 11 0 25.8287 2.3273 3 -11 7 0 22.7852 4.7448 2 -7 11 0 23.5092 5.0127 2 -7 -4 0 27.6583 4.2043 2 -7 -4 0 24.5300 3.3361 1 11 -7 0 24.2649 3.8836 1 -11 4 0 24.6392 4.4944 1 -11 4 0 18.8945 4.3199 2 7 -11 0 17.5628 3.3544 1 4 7 0 20.7183 2.3889 3 -4 11 0 18.4042 2.3477 3 -8 11 0 74.6906 4.6632 3 -8 11 0 70.6992 7.8561 2 -11 8 0 67.6100 7.9108 2 3 -11 0 78.4934 6.0320 1 -3 -8 0 81.7115 6.9678 2 3 -11 0 67.0511 6.9738 2 -11 3 0 56.1503 6.5629 1 -8 -3 0 74.5438 6.8713 2 3 8 0 71.0456 4.7635 3 8 -11 0 67.9870 6.3442 1 11 -8 0 74.5442 6.5976 1 -11 3 0 66.0257 7.1922 2 -8 -3 0 60.9490 5.7708 1 -3 11 0 74.2310 4.8536 3 2 -11 0 4.50338 2.18015 2 -11 9 0 1.64761 2.14466 2 -9 11 0 0.41656 1.93398 2 -9 11 0 1.55365 0.85723 3 -2 -9 0 2.57283 1.78985 2 -9 -2 0 5.75921 2.23510 1 -11 2 0 -0.5005 1.8090 1 -2 11 0 0.78029 0.90036 3 9 -11 0 4.28696 1.97184 1 -9 -2 0 0.69526 1.50863 2 -11 2 0 0.48926 1.73181 2 2 9 0 3.23768 1.16861 3 11 -9 0 1.45647 1.55260 1 -10 11 0 5.75128 3.17090 2 -1 -10 0 8.83526 2.76931 2 -11 10 0 9.15932 3.60898 2 1 -11 0 13.0393 3.1962 2 -10 11 0 11.6741 1.6408 3 11 -10 0 10.6069 2.9713 1 -1 11 0 11.3909 1.9559 3 -10 -1 0 12.3693 3.1677 2 -11 1 0 4.57149 2.47133 1 -11 1 0 12.3784 3.4526 2 -10 -1 0 11.9527 2.8821 1 1 10 0 12.0887 1.9599 3 10 -11 0 12.2012 2.9665 1 -11 11 0 14.0118 4.4506 2 0 -11 0 17.1627 3.7901 2 11 -11 0 18.6560 3.7923 1 -11 0 0 16.5151 3.7586 2 0 11 0 16.3744 2.3830 3 -11 0 0 18.1311 3.8897 1 -6 12 0 6.11657 1.41587 3 6 -12 0 6.96445 2.40235 1 12 -6 0 4.86824 2.00453 1 -12 6 0 6.89943 2.99370 2 6 -12 0 5.90058 2.29704 2 -6 -6 0 8.19430 2.59153 2 -12 7 0 165.879 13.408 2 5 -12 0 154.528 10.694 1 -5 -7 0 151.269 11.557 2 -7 12 0 147.945 8.684 3 7 5 0 151.202 8.231 3 -7 12 0 152.917 13.069 2 5 -12 0 165.797 12.498 2 7 -12 0 149.217 10.852 1 -5 12 0 160.900 8.898 3 -12 5 0 136.059 12.550 2 5 7 0 135.590 8.395 3 -7 -5 0 164.393 11.713 2 -12 5 0 161.720 12.132 1 12 -7 0 154.759 11.061 1 -8 12 0 22.8707 2.2323 3 -12 8 0 31.0672 5.9630 2 -4 -8 0 22.5912 3.9306 2 4 -12 0 27.2867 4.7049 2 -8 12 0 14.7536 4.2035 2 12 -8 0 13.1860 3.0500 1 -12 4 0 14.0865 3.8577 1 4 8 0 24.1386 2.5909 3 -12 4 0 11.0385 3.5147 2 -4 12 0 12.0653 2.1457 3 -8 -4 0 21.4227 3.9294 2 8 -12 0 15.9389 3.4335 1 3 -12 0 22.3370 4.4303 2 -3 -9 0 23.0011 4.2521 2 -12 9 0 12.9117 4.2352 2 -9 12 0 16.1743 4.5876 2 -9 12 0 20.7387 2.4488 3 3 9 0 23.5120 2.7090 3 -3 12 0 27.7585 2.7256 3 -12 3 0 24.4887 4.7610 1 12 -9 0 26.4501 4.3433 1 -9 -3 0 17.7943 3.9363 2 9 -12 0 29.5883 4.6038 1 -12 3 0 27.7971 5.2072 2 -12 10 0 172.532 16.163 2 2 -12 0 203.577 15.404 2 -10 12 0 205.952 16.671 2 -10 12 0 208.897 11.112 3 -2 -10 0 212.688 15.223 2 -12 2 0 204.182 15.762 2 12 -10 0 212.466 14.580 1 -10 -2 0 183.151 14.876 2 10 -12 0 216.576 14.553 1 -2 12 0 219.712 11.805 3 -12 2 0 215.868 15.024 1 2 10 0 218.674 11.632 3 -11 12 0 39.8894 7.1002 2 -12 11 0 49.5498 7.8959 2 1 -12 0 41.1093 6.0525 2 -1 -11 0 37.9234 5.7981 2 -11 -1 0 40.8858 5.5994 1 -12 1 0 41.8230 6.5323 2 12 -11 0 42.1864 5.9059 1 1 11 0 38.9566 3.5507 3 -11 -1 0 34.3535 5.6895 2 11 -12 0 40.0993 5.8294 1 -1 12 0 37.7892 3.5334 3 -12 1 0 52.6435 6.7173 1 0 -12 0 1.94871 1.96820 2 -12 12 0 2.08862 3.05021 2 12 -12 0 0.51342 1.97957 1 0 12 0 3.00318 1.26832 3 -12 0 0 1.07074 2.30918 2 -12 0 0 -0.3198 2.0815 1 6 -13 0 119.587 9.024 1 -7 13 0 120.678 7.146 3 6 -13 0 121.810 10.431 2 -13 7 0 119.378 11.460 2 -6 -7 0 125.439 9.879 2 13 -6 0 108.078 8.922 1 7 -13 0 94.5082 9.6420 2 6 7 0 106.835 6.695 3 13 -7 0 114.368 9.199 1 7 -13 0 121.727 9.283 1 -13 6 0 116.038 11.055 2 -6 13 0 99.9055 6.9438 3 -7 -6 0 117.738 9.773 2 -8 13 0 70.0712 4.8259 3 5 -13 0 52.6023 7.5655 2 -13 8 0 64.4806 9.3252 2 -8 13 0 73.8334 9.7037 2 -5 -8 0 63.5488 6.8175 2 13 -8 0 60.8535 6.3965 1 5 8 0 84.0198 5.0037 3 8 -13 0 60.5922 6.4757 1 -5 13 0 72.2018 5.0492 3 -8 -5 0 69.4141 7.0848 2 -13 5 0 58.0915 8.5283 2 4 -13 0 223.211 17.147 2 -9 13 0 232.971 12.693 3 -4 -9 0 257.763 17.041 2 -9 13 0 213.905 18.157 2 -13 9 0 222.670 18.421 2 -4 13 0 263.249 13.318 3 13 -9 0 226.856 15.905 1 9 -13 0 224.883 15.762 1 4 9 0 232.732 12.791 3 -9 -4 0 248.659 17.075 2 -13 4 0 230.180 16.739 1 -13 4 0 237.870 17.997 2 -10 13 0 4.32043 3.14152 2 3 -13 0 3.22283 2.31029 2 -10 13 0 6.66802 1.56113 3 -13 10 0 3.08307 3.50903 2 -3 -10 0 1.53631 1.86868 2 -13 3 0 0.15263 2.31355 2 10 -13 0 8.21738 3.02805 1 3 10 0 3.41924 1.36058 3 -13 3 0 2.31974 2.63265 1 -3 13 0 2.81439 1.38828 3 13 -10 0 6.78332 2.54577 1 -10 -3 0 7.70113 2.84492 2 -2 -11 0 47.5901 6.6808 2 -11 13 0 48.9951 8.0850 2 -13 11 0 41.0549 7.6426 2 2 -13 0 43.7072 6.5922 2 -11 -2 0 40.6274 6.4344 2 -13 2 0 44.9063 6.7000 1 -13 2 0 44.5983 7.1404 2 2 11 0 41.8100 3.8119 3 -2 13 0 48.2254 4.0395 3 13 -11 0 43.4477 6.2965 1 11 -13 0 44.0736 6.2757 1 -13 12 0 125.241 13.096 2 -1 -12 0 118.825 11.154 2 -12 13 0 114.321 12.520 2 1 -13 0 137.776 11.767 2 -13 1 0 121.745 11.847 2 -13 1 0 150.827 11.709 1 12 -13 0 125.243 10.951 1 13 -12 0 133.669 11.171 1 -12 -1 0 156.743 12.347 2 1 12 0 141.769 8.535 3 -1 13 0 137.373 8.522 3 -13 13 0 42.7362 8.1240 2 0 -13 0 50.0879 7.1500 2 13 -13 0 40.9558 6.4704 1 -13 0 0 37.4527 6.8040 2 0 13 0 50.5864 4.3472 3 -14 7 0 14.6922 4.8420 2 -7 -7 0 22.5971 4.4257 2 -7 14 0 20.5319 2.7219 3 14 -7 0 10.7372 3.1606 1 7 -14 0 12.8345 3.7117 2 6 -14 0 35.5830 6.1057 2 -14 8 0 34.4314 6.8495 2 -6 -8 0 39.2707 5.8188 2 -8 14 0 25.3659 3.1286 3 14 -6 0 32.5570 5.0947 1 6 8 0 33.5466 2.9933 3 -6 14 0 23.7545 3.1455 3 -8 -6 0 24.9008 4.8521 2 8 -14 0 28.3466 5.2825 2 14 -8 0 34.2729 5.1904 1 -14 6 0 28.0140 6.0779 2 8 -14 0 23.2494 4.6145 1 -5 -9 0 8.14778 2.96618 2 -14 9 0 4.13607 3.78921 2 -9 14 0 2.65815 1.25257 3 -9 14 0 0.65242 2.83542 2 5 -14 0 7.63319 2.99051 2 9 -14 0 7.34354 3.00019 1 -5 14 0 2.80839 1.30882 3 -9 -5 0 4.94910 2.74317 2 14 -9 0 8.67762 3.07508 1 5 9 0 6.68972 1.63679 3 -14 5 0 2.95370 3.10521 2 -10 14 0 12.3568 2.1272 3 -10 14 0 9.32899 4.24848 2 -14 10 0 6.54962 3.96935 2 4 -14 0 8.23234 3.23515 2 -4 -10 0 12.6997 3.6021 2 -4 14 0 9.10352 2.01662 3 -14 4 0 9.97366 3.96326 2 10 -14 0 15.9750 4.0536 1 4 10 0 11.3191 2.1306 3 14 -10 0 9.07583 3.15207 1 -14 4 0 14.6110 4.1182 1 -10 -4 0 13.1659 3.6920 2 -14 11 0 18.7617 5.8710 2 -3 -11 0 32.2773 5.4403 2 -11 14 0 16.5206 5.2414 2 3 -14 0 31.7162 5.9245 2 -14 3 0 21.9859 5.5633 2 -3 14 0 34.1754 3.8082 3 3 11 0 35.8679 3.3825 3 -14 3 0 28.8470 5.6385 1 11 -14 0 36.0488 5.8649 1 -11 -3 0 30.2772 5.6204 2 14 -11 0 27.3223 5.3329 1 -2 -12 0 13.3587 3.9190 2 -14 12 0 7.16616 4.37459 2 -12 14 0 5.88178 3.88197 2 2 -14 0 7.88216 3.53516 2 14 -12 0 9.56864 3.48934 1 -14 2 0 9.98152 4.41600 2 -2 14 0 10.7351 2.2609 3 2 12 0 10.9567 2.2326 3 -14 2 0 13.6075 4.1529 1 12 -14 0 5.48169 3.16183 1 -12 -2 0 7.35961 3.44853 2 -1 -13 0 5.09701 2.98382 2 -13 14 0 3.64037 3.77100 2 1 -14 0 6.05251 3.25698 2 -14 13 0 3.10819 4.05068 2 14 -13 0 4.58377 3.27694 1 -14 1 0 3.47920 3.49214 2 -13 -1 0 3.27706 3.08359 2 -1 14 0 5.96184 1.90028 3 1 13 0 7.82953 2.13916 3 13 -14 0 6.15347 2.94798 1 -14 14 0 7.62423 4.62953 2 0 -14 0 10.3436 3.6494 2 14 -14 0 7.44929 3.90246 1 -14 0 0 11.2793 4.6993 2 0 14 0 10.5759 2.4142 3 -15 8 0 52.7994 8.7777 2 -7 -8 0 59.9124 6.8029 2 7 -15 0 38.8503 6.8662 2 15 -7 0 41.1102 6.0672 1 -8 15 0 48.1424 4.1393 3 8 -15 0 59.3642 8.0394 2 15 -8 0 43.1890 6.2735 1 -15 7 0 40.2283 7.9896 2 -8 -7 0 44.1437 6.8447 2 -7 15 0 45.6452 4.1288 3 -9 15 0 11.9911 2.2187 3 -15 9 0 14.2573 5.3815 2 6 -15 0 18.5978 4.6449 2 15 -6 0 20.4779 4.0836 1 -6 -9 0 17.5375 4.1868 2 9 -15 0 5.95717 3.13634 1 9 -15 0 23.0387 5.0349 2 6 9 0 16.8020 2.4213 3 -6 15 0 11.4305 2.3979 3 -9 -6 0 9.91265 3.31525 2 15 -9 0 19.0831 4.3113 1 -15 6 0 0.96299 3.70202 2 -5 -10 0 44.8237 6.7930 2 5 -15 0 51.0079 7.6969 2 15 -5 0 53.2457 6.6491 1 -15 10 0 41.3016 8.2921 2 -10 15 0 39.2321 8.0143 2 -10 15 0 50.4857 4.0387 3 -10 -5 0 40.1649 6.6701 2 10 -15 0 42.1942 6.5243 1 15 -10 0 45.9309 6.6489 1 -15 5 0 41.1318 7.9096 2 5 10 0 47.4047 4.0026 3 -11 15 0 7.78848 4.59851 2 15 -4 0 2.00794 2.36838 1 4 -15 0 4.58346 3.34013 2 -15 11 0 1.39275 3.96209 2 -4 -11 0 5.12928 3.01667 2 4 11 0 6.13757 1.85041 3 -11 -4 0 3.28173 3.00270 2 -4 15 0 3.81323 1.71473 3 -15 4 0 7.13231 3.98721 2 15 -11 0 5.29877 2.83171 1 11 -15 0 6.03084 3.03897 1 -15 12 0 6.93245 4.74417 2 -12 15 0 4.05561 3.93493 2 -3 -12 0 12.9199 3.8351 2 3 -15 0 9.50097 3.69584 2 3 12 0 3.47251 1.70513 3 12 -15 0 8.40180 3.65389 1 15 -12 0 12.9233 4.2110 1 -12 -3 0 18.1542 4.7932 2 -15 3 0 3.71075 3.60645 2 -3 15 0 11.8737 2.3973 3 2 -15 0 119.918 11.965 2 -15 13 0 103.190 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1021.87 50.30 1 2 -1 2 957.128 45.073 3 -1 -1 2 948.860 49.765 1 1 1 -2 991.944 45.234 3 -2 1 -2 984.342 50.274 1 -2 1 -2 992.656 53.585 2 2 -1 2 967.635 48.916 4 1 1 -2 907.520 49.736 1 -2 1 -2 957.053 45.064 3 -2 2 2 43.1064 2.1979 3 -2 2 2 40.8386 3.2377 2 0 -2 -2 44.4770 2.2859 4 0 -2 2 40.4608 2.9847 2 0 -2 2 40.8943 2.3381 1 -2 2 -2 42.6150 2.8934 1 0 -2 -2 37.6518 2.9023 2 2 0 2 43.4492 2.1238 3 0 -2 2 43.9288 2.3765 1 -2 2 -2 42.5530 3.1786 2 0 -2 -2 39.1844 2.7327 1 -2 2 -2 40.7575 2.1932 3 0 2 2 44.4316 2.2909 3 -2 0 2 41.1904 2.0759 3 -2 0 -2 43.5063 2.1256 3 -2 0 -2 44.1731 2.7834 1 -2 0 2 39.6985 2.6893 1 2 -2 -2 42.3054 2.8349 1 -2 0 2 35.8630 2.9074 2 -2 0 -2 43.8286 2.8313 2 1 -3 2 854.151 49.918 2 1 -3 2 873.085 46.277 1 -3 2 2 917.988 41.778 3 2 1 2 955.917 41.876 3 2 1 2 839.966 45.339 4 -3 2 2 877.511 50.203 2 -2 3 -2 890.511 46.708 1 -2 3 -2 904.036 41.974 3 -1 -2 -2 896.234 46.512 1 -2 3 -2 895.203 50.248 2 3 -1 -2 959.465 41.679 3 -1 -2 -2 927.989 49.811 2 -3 1 2 922.461 50.050 2 1 2 2 872.942 41.943 3 -3 1 2 890.494 41.702 3 3 -2 -2 877.966 46.658 1 -2 -1 -2 809.814 46.458 1 -2 -1 -2 886.110 49.645 2 -1 3 -2 908.297 42.025 3 -3 1 2 898.943 46.817 1 -2 4 -2 450.991 25.193 2 -2 -2 -2 412.662 22.757 1 -4 2 2 412.651 20.101 3 2 2 2 422.477 20.369 3 4 -2 -2 413.357 20.091 3 -2 4 -2 445.841 20.525 3 -2 -2 -2 437.368 24.512 2 -4 2 2 428.240 24.961 2 2 -4 2 446.682 22.772 1 2 1 -2 45.4644 2.6440 3 -3 2 -2 48.1797 3.7342 2 3 -1 2 51.4375 2.9546 4 -1 -2 2 51.2201 3.6372 2 -2 3 2 50.3214 2.7407 3 3 -1 2 51.8532 2.4939 3 -3 2 -2 54.0408 2.5636 3 -3 2 -2 54.6029 3.6529 1 -1 -2 2 52.8635 2.8156 1 1 -3 -2 58.9099 3.5569 1 -2 3 2 49.0631 4.0079 2 2 -3 -2 52.7751 3.5043 1 -2 -1 2 48.1725 3.0980 1 3 -2 2 46.8339 2.8896 4 -2 -1 2 49.6526 3.5669 2 -3 1 -2 55.2568 3.5973 1 -1 3 2 56.2955 4.0372 2 1 2 -2 50.8814 2.8329 1 -1 3 2 49.5976 2.7703 3 -3 1 -2 51.4594 3.6565 2 1 2 -2 50.8686 2.7669 3 -3 3 -2 10.5729 1.5425 1 -3 3 2 8.76004 0.74289 3 -3 3 -2 9.16773 1.68204 2 0 -3 2 9.05679 0.85282 1 -3 3 2 10.7287 1.8384 2 3 0 -2 10.6777 0.6509 3 0 -3 -2 11.0445 1.2101 1 0 -3 2 8.34896 1.39982 2 3 0 2 7.26190 0.81480 4 3 0 2 10.5694 0.6589 3 0 -3 -2 10.1362 1.4699 2 -3 3 -2 12.4567 0.8286 3 -3 0 2 7.85961 1.36363 2 -3 0 -2 10.0423 1.3565 1 0 3 -2 9.51915 0.86169 3 -3 0 -2 9.83858 1.36302 2 3 -3 -2 8.83293 1.36013 1 -3 0 2 8.46134 1.25442 1 0 3 2 8.80355 0.82401 3 0 3 -2 12.2398 0.8758 1 -4 3 2 173.270 11.561 2 1 -4 2 180.950 11.267 2 -3 4 -2 193.909 11.796 2 -1 -3 -2 172.335 10.163 1 -1 -3 -2 185.844 11.113 2 -3 4 -2 183.001 8.970 3 1 -4 2 185.495 10.006 1 -3 4 -2 184.383 10.595 1 3 1 2 179.445 8.795 3 -4 3 2 189.202 8.773 3 -4 1 2 177.845 8.605 3 -3 -1 -2 174.762 10.250 1 -4 1 2 190.840 8.626 3 -4 1 2 172.052 11.247 2 -3 -1 -2 175.699 10.931 2 -4 1 2 179.643 10.611 1 1 3 2 177.152 8.991 3 4 -3 -2 192.733 10.535 1 -1 4 -2 189.468 9.092 3 -5 3 2 20.0692 1.1250 3 -2 -3 -2 17.6061 1.7234 1 3 2 2 20.7975 1.3545 3 -5 3 2 13.5673 2.4967 2 5 -2 -2 20.0447 0.9833 3 -3 5 -2 18.8215 2.8088 2 -2 -3 -2 17.6150 2.0406 2 -3 5 -2 16.2630 1.3967 3 2 -5 2 17.3669 1.7350 1 2 -5 2 18.6606 2.2123 2 3 -5 2 17.6922 1.8058 1 -3 -2 -2 18.7791 1.8393 1 -2 5 -2 20.0359 1.5105 3 -5 2 2 18.7179 1.0166 3 5 -3 -2 19.0454 2.0078 1 -3 -2 -2 21.1327 2.0964 2 -5 2 2 19.0732 2.5362 1 -5 2 2 17.4174 2.6172 2 2 3 2 20.1413 1.4144 3 3 3 2 118.782 6.023 3 -6 3 2 116.318 8.455 2 -3 -3 -2 116.695 7.817 2 -3 6 -2 115.137 6.157 3 -6 3 2 117.911 5.550 3 -3 6 -2 112.296 8.544 2 -3 -3 -2 116.601 7.017 1 3 -6 2 109.949 7.084 1 6 -3 -2 113.927 5.518 3 -2 -2 2 507.919 26.094 1 4 -2 2 496.069 25.617 4 4 -2 2 489.154 23.341 3 -2 4 2 508.035 23.768 3 -4 2 -2 482.902 26.952 1 -4 2 -2 488.504 28.667 2 4 -2 2 575.269 23.412 3 2 2 -2 461.994 23.659 3 -2 4 2 475.613 29.038 2 2 -4 -2 495.185 26.739 1 -2 -2 2 493.273 28.481 2 -4 3 -2 156.699 9.486 1 -1 -3 2 162.813 8.410 1 -4 3 -2 164.103 10.229 2 3 1 -2 166.686 7.697 3 -4 3 -2 164.204 7.615 3 -3 4 2 161.315 10.467 2 -3 4 2 156.928 7.796 3 -1 -3 2 150.481 9.794 2 4 -1 2 151.008 8.458 4 4 -1 2 159.810 7.449 3 1 -4 -2 163.888 9.175 1 3 -4 -2 156.019 9.232 1 1 3 -2 154.753 7.864 3 -4 1 -2 162.905 7.431 3 -1 4 2 159.494 7.907 3 -3 -1 2 143.039 9.663 2 1 3 -2 144.473 8.440 1 -4 1 -2 156.977 9.354 1 -4 1 -2 151.124 9.742 2 -3 -1 2 153.559 8.873 1 3 -4 -2 155.125 8.073 4 4 -3 2 163.244 8.376 4 -4 4 -2 123.774 5.745 3 -4 4 2 107.914 8.008 2 0 -4 -2 121.006 6.884 1 4 0 2 110.015 5.501 3 4 0 -2 119.037 5.511 3 0 -4 -2 119.624 7.576 2 -4 4 -2 109.561 7.274 1 0 -4 2 97.5223 6.2998 1 4 0 2 109.959 6.311 4 0 -4 2 106.661 7.545 2 -4 4 -2 109.931 7.984 2 -4 4 2 113.122 5.695 3 -4 0 2 121.943 7.008 1 -4 0 -2 110.599 7.330 2 0 4 -2 115.430 5.927 3 0 4 2 107.790 5.870 3 -4 0 2 115.587 7.551 2 -4 0 -2 113.182 7.024 1 4 -4 2 116.823 6.143 4 4 -4 -2 121.193 7.143 1 -1 -4 -2 130.346 8.093 2 1 -5 2 113.593 6.987 1 -4 5 -2 121.472 6.188 3 4 1 2 119.240 5.974 3 -5 4 2 122.562 5.979 3 -1 -4 -2 128.532 7.265 1 1 -5 2 111.638 8.063 2 -4 5 -2 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320.056 17.980 1 3 4 2 302.262 15.347 3 4 -7 2 293.082 17.555 1 -7 3 2 304.283 18.438 1 -4 -3 -2 319.225 17.438 1 -4 8 -2 141.309 10.556 2 4 -8 2 134.810 8.589 1 -4 -4 -2 130.333 9.322 2 4 4 2 139.996 7.124 3 -8 4 2 130.068 10.263 2 -4 8 -2 128.869 7.280 3 -4 -4 -2 135.001 8.286 1 -5 3 -2 52.4444 4.4155 2 2 -5 -2 45.5737 3.7532 1 -2 -3 2 56.1767 3.1646 1 -2 -3 2 50.7084 4.0584 2 -5 3 -2 51.4789 2.5775 3 -3 5 2 51.7294 2.9810 3 5 -2 2 48.0079 3.1476 4 3 2 -2 53.8819 2.8799 3 -5 3 -2 48.6503 4.0978 1 -3 5 2 56.1198 4.8422 2 3 -5 -2 52.2146 2.7011 4 3 -5 -2 53.2915 3.9153 1 -2 5 2 50.1621 3.0059 3 -3 -2 2 51.6333 4.0352 2 -5 2 -2 53.2136 4.2804 2 -2 5 2 51.8330 4.5853 2 -5 2 -2 45.4562 3.9691 1 2 3 -2 51.1104 2.9616 3 5 -3 2 53.3596 3.1383 4 -3 -2 2 45.0667 3.3067 1 5 -1 2 6.79732 0.95283 4 -1 -4 2 7.58411 1.61148 2 -5 4 -2 4.17346 0.58219 3 -1 -4 2 7.63536 0.84740 1 1 -5 -2 6.00584 1.26062 1 -5 4 -2 4.05089 1.46726 2 4 1 -2 7.74934 0.67820 3 1 -5 -2 2.67027 1.08787 2 5 -1 2 5.72476 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33.0944 3.8063 2 4 2 -2 30.7179 1.9877 3 -4 6 2 32.0041 2.1525 3 -2 -4 2 30.9515 3.1407 2 -6 4 -2 33.7220 1.7745 3 2 -6 -2 28.6055 3.1207 2 -2 -4 2 32.4281 2.2086 1 2 -6 -2 38.2992 3.1246 1 -6 4 -2 30.7699 3.3173 1 -4 -2 2 38.5483 3.3323 2 -6 2 -2 36.3224 3.5345 2 -2 6 2 30.9843 2.2128 3 -6 2 -2 33.5255 3.3310 1 2 4 -2 32.3049 2.1817 3 -4 -2 2 31.2722 2.5871 1 6 -4 2 29.4375 2.1725 4 4 -6 -2 30.2161 1.7918 4 4 -6 -2 34.4180 3.0709 1 -5 6 2 39.9949 4.2700 2 -1 -5 2 36.0043 2.4769 1 -6 5 -2 39.4894 2.1856 3 6 -1 2 37.0168 1.8263 3 -1 -5 2 37.0887 3.5825 2 1 -6 -2 34.6875 3.1402 1 -5 6 2 35.6867 2.3162 3 -6 5 -2 37.6190 4.0484 2 1 -6 -2 34.2798 3.5408 2 5 1 -2 33.3101 2.0833 3 -6 5 -2 34.1592 3.7110 1 1 5 -2 37.2763 2.5022 3 -1 6 2 37.0892 2.5118 3 5 -6 -2 41.2572 3.4930 1 6 -5 2 37.7799 2.4487 4 -6 1 -2 31.0528 3.2673 1 -5 -1 2 35.1250 3.1458 1 5 -6 -2 37.9493 2.1597 4 -6 1 -2 39.4227 3.6729 2 -5 -1 2 30.7226 3.3839 2 0 -6 2 63.1123 4.0110 1 -6 6 2 58.0316 5.8578 2 0 -6 2 60.1390 5.1659 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60.8756 6.9735 2 -15 7 2 54.8427 9.1851 2 15 -8 -2 55.2065 7.2177 1 8 -15 2 51.5910 7.7976 2 -7 15 -2 58.4039 4.5813 3 16 -8 -2 19.8685 4.6755 1 -8 -8 -2 17.9022 4.6376 2 8 -16 2 24.5375 5.8791 2 -8 16 -2 28.5192 3.5490 3 -16 8 2 14.0935 5.7524 2 -5 9 2 32.8128 5.0612 2 -4 -5 2 29.2143 2.5670 1 4 -9 -2 28.8452 3.7423 1 5 4 -2 32.1745 2.2188 3 -9 5 -2 29.3790 4.6459 2 -5 9 2 28.9373 2.3659 3 -4 -5 2 20.3857 3.4739 2 -9 5 -2 29.6571 4.4874 1 5 -9 -2 28.8176 3.8031 1 -4 9 2 30.1074 2.4164 3 9 -5 2 31.3884 2.4519 4 -9 4 -2 33.5296 4.5706 1 4 5 -2 27.2641 2.2442 3 -9 4 -2 29.0956 4.6304 2 -5 -4 2 32.7722 3.7873 2 -5 -4 2 27.6913 2.7746 1 -6 9 2 162.420 12.409 2 -3 -6 2 156.671 9.023 1 -9 6 -2 139.631 11.852 2 3 -9 -2 165.548 11.620 2 3 -9 -2 151.120 10.144 1 -9 6 -2 154.991 11.232 1 6 3 -2 157.019 8.092 3 -6 9 2 171.096 8.492 3 -3 -6 2 148.619 10.998 2 -9 3 -2 153.861 11.482 2 3 6 -2 158.396 8.460 3 9 -6 2 151.935 8.865 4 -6 -3 2 160.836 9.819 1 -9 3 -2 155.983 10.964 1 -3 9 2 156.591 8.578 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7.41343 1.05502 3 -3 -7 2 7.26183 2.21899 2 -7 10 2 7.14515 2.70321 2 -10 3 -2 5.19262 2.33303 2 -3 10 2 6.67269 1.31951 3 3 7 -2 7.83881 1.43158 3 -7 -3 2 6.42473 2.12298 2 10 -7 2 5.39125 1.11275 4 -10 3 -2 10.3332 2.6921 1 7 -10 -2 10.2752 2.5466 1 -7 -3 2 4.49421 1.64754 1 -2 -8 2 96.3584 7.9795 2 -8 10 2 83.4975 8.9039 2 2 -10 -2 102.780 8.347 2 -10 8 -2 100.329 9.284 2 -8 10 2 91.6652 5.4879 3 2 -10 -2 103.833 7.144 1 10 -8 2 90.4727 5.6985 4 -8 -2 2 85.2262 7.0083 1 10 -8 2 93.4961 7.4765 1 -10 2 -2 99.2210 8.4380 2 8 -10 -2 94.4301 7.6114 1 -8 -2 2 78.3936 7.5903 2 -10 2 -2 104.348 8.094 1 -2 10 2 93.9689 5.8459 3 2 8 -2 95.3140 5.7782 3 1 -10 -2 90.8358 6.3337 1 -9 10 2 73.7949 4.6639 3 -1 -9 2 79.4334 7.3299 2 -9 10 2 76.6907 8.4008 2 1 -10 -2 76.8711 7.4060 2 -10 9 -2 76.6410 8.3250 2 10 -9 2 79.5790 4.9661 4 1 9 -2 81.3353 5.2112 3 -1 10 2 79.1443 5.2418 3 -9 -1 2 77.1620 7.2766 2 -10 1 -2 72.0628 6.9476 1 9 -10 -2 79.5981 6.9747 1 -10 1 -2 67.9734 7.0771 2 10 -9 2 81.9728 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0 -5 4 72.9796 5.4278 2 0 -5 -4 71.1476 5.3395 2 5 0 4 69.1209 4.2196 4 -5 5 -4 65.2518 3.7162 3 -5 5 4 68.8209 3.7472 3 -5 5 -4 71.8317 5.8983 2 -5 5 4 67.7392 5.9933 2 5 0 4 71.8933 3.5562 3 -5 5 -4 65.6838 5.2123 1 0 -5 4 67.7260 3.9911 1 -5 0 4 70.9440 4.9040 1 0 5 -4 66.4307 3.9554 3 -5 0 4 70.4795 3.4712 3 -5 0 -4 58.6136 4.8168 1 5 -5 -4 69.0689 5.1054 1 -5 0 4 74.0765 5.5402 2 0 5 4 72.7016 4.0070 3 5 -5 4 67.3979 4.0409 4 -5 0 -4 65.1194 5.0381 2 -1 -5 -4 7.62921 1.76302 2 5 1 4 10.3013 0.8706 3 -1 -5 -4 9.69404 1.64720 1 1 -6 4 9.52999 1.32873 1 -5 6 -4 4.21939 1.45717 1 1 -6 4 5.12883 1.63297 2 -5 6 -4 10.3383 1.1587 3 -5 6 -4 9.47199 2.39105 2 -6 5 4 11.5332 0.9369 3 -6 5 4 9.75794 2.45990 2 -5 -1 -4 9.09955 1.78529 1 -6 1 4 9.06835 0.70478 3 1 5 4 7.07645 1.08936 3 -5 -1 -4 8.62080 1.69192 2 -6 1 4 8.82718 2.00672 2 -1 6 -4 9.31871 1.24035 3 6 -5 -4 9.19731 1.85672 1 5 2 4 18.4811 1.4077 3 -5 7 -4 18.2514 1.5734 3 -2 -5 -4 17.4769 2.3108 1 2 -7 4 15.2898 2.7041 2 -7 5 4 17.5113 1.2487 3 -5 7 -4 14.2789 3.0035 2 -7 5 4 18.1166 3.3574 2 2 -7 4 16.9702 1.8792 1 7 -2 -4 20.7220 2.6111 1 -2 -5 -4 17.8635 2.7092 2 5 -7 4 14.0335 2.1810 1 -7 2 4 17.5056 1.0704 3 2 5 4 19.8987 1.6482 3 -5 -2 -4 20.6701 2.7115 2 -5 -2 -4 22.3215 2.7606 1 -7 2 4 19.4520 3.2836 2 7 -5 -4 15.7451 2.5829 1 -2 7 -4 17.8067 1.7023 3 5 3 4 40.3226 2.5757 3 3 -8 4 48.7196 3.5539 1 -5 8 -4 38.2841 2.7103 3 8 -3 -4 44.3372 3.8288 1 -5 8 -4 45.1064 4.9786 2 -3 -5 -4 37.5012 3.8719 2 -8 5 4 29.9999 4.8436 2 -3 -5 -4 39.3869 3.3932 1 -8 5 4 40.9349 2.2445 3 3 -8 4 35.3607 4.1570 2 5 -8 4 39.7722 3.5433 1 -5 -3 -4 36.0772 3.7400 2 -8 3 4 40.1667 1.9917 3 -5 -3 -4 42.5070 3.6578 1 3 5 4 34.6061 2.6501 3 -8 3 4 29.0384 4.5542 2 8 -5 -4 40.8226 3.8878 1 -3 8 -4 36.2819 2.7912 3 -5 9 -4 115.023 6.680 3 9 -4 -4 122.386 8.448 1 -4 -5 -4 115.893 8.654 2 -9 5 4 128.150 10.145 2 4 -9 4 126.942 9.456 2 5 4 4 104.347 6.345 3 4 -9 4 117.009 7.840 1 -4 -5 -4 117.459 7.821 1 4 5 4 126.143 6.600 3 -5 -4 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98.3281 5.6550 3 3 -9 4 105.915 6.735 1 -9 6 4 84.5029 8.5076 2 -3 -6 -4 88.5140 6.5412 1 -6 9 -4 96.2106 8.6987 2 6 3 4 93.1856 5.3042 3 -6 -3 -4 98.5342 7.4732 2 -3 9 -4 95.2561 5.7951 3 -9 3 4 100.571 8.441 2 6 -9 4 104.180 7.108 1 9 -6 -4 97.3568 7.4527 1 -6 -3 -4 88.3406 6.8865 1 3 6 4 102.339 5.674 3 -6 10 -4 161.382 9.037 3 -10 6 4 163.804 13.120 2 4 -10 4 179.235 10.751 1 6 4 4 168.831 8.773 3 4 -10 4 169.335 12.375 2 -4 -6 -4 178.038 10.576 1 -6 10 -4 166.521 13.095 2 -4 -6 -4 166.346 11.739 2 10 -4 -4 167.293 11.123 1 10 -6 -4 161.337 11.320 1 -6 -4 -4 165.225 11.608 2 4 6 4 170.010 9.020 3 -10 4 4 164.361 12.887 2 6 -10 4 164.521 10.819 1 -4 10 -4 158.595 9.153 3 -6 -4 -4 165.946 10.768 1 -6 11 -4 76.4837 5.0148 3 11 -5 -4 87.6360 6.9091 1 -11 6 4 73.0042 8.0160 2 -5 -6 -4 92.2496 6.2830 1 5 -11 4 80.4786 7.4872 2 -5 -6 -4 76.1063 6.8312 2 5 -11 4 80.8423 6.2586 1 6 5 4 72.6296 4.7070 3 6 -11 4 76.5418 7.3830 2 -5 11 -4 72.6111 4.9940 3 5 6 4 82.0023 4.9304 3 -6 -5 -4 79.6791 6.2251 1 11 -6 -4 85.7373 6.9655 1 -11 5 4 74.5067 8.0457 2 6 -11 4 73.7531 6.2845 1 -6 -5 -4 70.3449 6.7348 2 6 -12 4 26.1773 4.6643 2 -6 -6 -4 23.0772 4.0480 2 6 -12 4 25.9261 3.9080 1 12 -6 -4 26.8465 4.3074 1 -6 12 -4 26.4688 2.6913 3 -12 6 4 39.2742 6.4996 2 6 6 4 32.4882 2.6446 3 -3 -4 4 128.129 7.580 1 7 -3 4 138.369 7.750 4 -4 7 4 126.428 10.173 2 -7 4 -4 146.002 10.001 2 -7 4 -4 133.291 9.339 1 3 -7 -4 123.497 8.779 1 4 3 -4 136.086 7.073 3 -4 7 4 135.593 7.237 3 7 -3 4 142.926 6.520 3 -3 -4 4 133.513 9.345 2 -7 3 -4 145.397 9.837 2 -7 3 -4 137.473 9.287 1 7 -4 4 137.133 6.573 3 3 4 -4 128.401 7.124 3 -4 -3 4 150.805 7.999 1 -3 7 4 137.116 10.225 2 7 -4 4 135.182 7.681 4 4 -7 -4 134.337 8.963 1 -4 -3 4 133.755 9.353 2 -3 7 4 131.418 7.263 3 -5 7 4 268.665 13.588 3 -2 -5 4 271.764 17.121 2 2 -7 -4 288.636 17.382 2 7 -2 4 268.623 12.882 3 7 -2 4 272.342 14.763 4 5 2 -4 275.600 13.344 3 -5 7 4 289.748 18.355 2 -7 5 -4 279.560 17.787 2 -7 5 -4 280.276 16.641 1 -2 -5 4 273.271 14.425 1 2 -7 -4 268.490 15.939 1 -5 -2 4 265.365 17.058 2 -5 -2 4 272.384 15.375 1 -7 2 -4 264.759 16.254 1 2 5 -4 269.279 13.671 3 -7 2 -4 271.612 17.186 2 5 -7 -4 272.212 16.196 1 -2 7 4 284.236 13.804 3 1 -7 -4 76.2635 6.0280 2 7 -1 4 65.8540 4.4699 4 -7 6 -4 63.9066 6.3192 2 -7 6 -4 72.3171 3.8365 3 -1 -6 4 71.8340 4.0271 1 -6 7 4 69.4747 6.6358 2 -7 6 -4 71.8219 6.0516 1 -6 7 4 70.3492 4.0461 3 6 1 -4 71.3264 3.7290 3 -1 -6 4 60.8318 5.6321 2 1 -7 -4 74.9488 5.4109 1 7 -1 4 69.0722 3.5132 3 7 -6 4 65.4910 4.2551 4 -7 1 -4 63.1534 5.6206 2 -1 7 4 71.2956 4.3039 3 1 6 -4 69.3644 4.2262 3 -7 1 -4 76.2390 5.8608 1 6 -7 -4 73.0322 5.6754 1 -6 -1 4 71.0731 5.9049 2 -6 -1 4 77.9771 5.3676 1 0 -7 4 10.1704 1.2404 1 -7 7 4 8.13497 1.08642 3 7 0 4 8.28308 0.80036 3 0 -7 -4 6.69681 1.87618 2 0 -7 -4 8.10296 1.72181 1 -7 7 4 2.20072 1.80509 2 -7 7 -4 4.02028 1.65043 1 0 -7 4 8.33535 2.08606 2 -7 7 -4 8.99123 1.11080 3 -7 7 -4 4.57126 2.12711 2 7 -7 4 8.37407 1.13577 4 -7 0 -4 10.9443 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4 1 10 294.616 14.586 3 -1 -4 -10 287.695 17.231 1 4 1 10 304.120 15.861 4 -5 4 10 310.993 14.661 3 -4 5 -10 307.295 17.116 1 -1 -4 -10 288.014 17.680 2 -5 4 10 309.318 19.053 2 5 -1 -10 294.930 16.909 1 1 -5 10 286.339 17.957 2 4 -5 10 323.399 14.513 3 1 4 10 292.748 14.786 3 4 -5 10 294.534 17.756 2 -4 -1 -10 285.690 17.115 1 -1 5 -10 308.610 16.197 1 -5 1 10 297.610 14.484 3 -5 1 10 291.192 18.450 2 1 4 10 294.358 15.578 4 5 -4 -10 274.597 17.363 1 -4 -1 -10 303.800 17.280 2 -1 5 -10 285.696 14.733 3 2 -6 10 113.105 7.509 2 -4 6 -10 97.0807 5.5209 3 4 2 10 104.539 5.510 3 6 -2 -10 99.2021 6.9662 1 -6 4 10 100.458 5.425 3 -2 -4 -10 105.470 6.982 2 4 2 10 84.9355 5.8167 4 -2 -4 -10 107.197 7.180 1 -4 6 -10 105.054 7.027 1 -4 -2 -10 92.1654 6.5734 2 2 4 10 104.573 5.659 3 -6 2 10 101.284 5.338 3 4 -6 10 93.4853 7.1414 2 -6 2 10 90.6946 7.7308 2 6 -4 -10 97.3429 7.2710 1 -4 -2 -10 107.172 7.155 1 -2 6 -10 104.786 6.395 1 -2 6 -10 106.925 5.724 3 2 4 10 104.379 5.804 4 -3 -4 -10 43.6173 4.1130 1 -3 -4 -10 42.8295 3.8665 2 3 -7 10 39.9738 4.2227 2 -7 4 10 35.1394 5.2786 2 -4 7 -10 53.0622 4.2429 1 -7 4 10 49.8324 2.8803 3 4 3 10 43.3732 2.9619 3 -4 7 -10 44.0277 3.0526 3 4 3 10 48.7515 3.2588 4 7 -3 -10 45.1312 4.2651 1 -7 3 10 39.0743 4.7007 2 -3 7 -10 47.1379 3.1543 3 7 -4 -10 34.1283 4.0273 1 3 4 10 49.3296 3.1121 3 4 -7 10 49.1076 4.4599 2 -4 -3 -10 48.8478 4.2553 1 3 4 10 51.6880 3.2328 4 -3 7 -10 48.8112 3.9148 1 -4 -3 -10 46.0741 3.8597 2 -7 3 10 46.2622 2.8107 3 -4 -4 -10 178.043 11.381 1 -4 -4 -10 190.348 11.562 2 8 -4 -10 182.597 11.776 1 -8 4 10 177.552 13.281 2 -4 8 -10 173.363 9.453 3 -8 4 10 171.359 8.972 3 4 4 10 182.132 9.384 3 4 -8 10 173.427 12.147 2 -3 5 10 43.2160 2.8130 3 5 -2 10 39.4314 2.9479 4 3 2 -10 41.2933 2.9419 1 -5 3 -10 46.4144 3.9501 1 -2 -3 10 40.0379 2.5520 3 -2 -3 10 44.9553 3.8709 2 5 -2 10 42.1706 2.5685 3 -3 5 10 41.5791 4.3383 2 2 -5 -10 42.0765 3.9977 1 -5 3 -10 48.4941 3.9160 2 -5 2 -10 42.5104 3.8652 1 -3 -2 10 42.5090 2.5603 3 -2 5 10 40.0349 2.7835 3 2 3 -10 48.0909 2.6385 1 -2 5 10 43.6226 2.4525 4 5 -3 10 42.8816 2.5529 3 -2 5 10 46.4415 4.3333 2 3 -5 -10 47.9780 4.2125 1 -5 2 -10 32.9890 3.4062 2 -3 -2 10 35.3287 3.6837 2 -1 -4 10 136.435 8.672 2 5 -1 10 124.102 7.246 4 -5 4 -10 122.035 8.570 2 4 1 -10 119.548 7.553 1 -4 5 10 134.874 9.627 2 1 -5 -10 126.361 8.563 1 5 -1 10 125.312 6.504 3 -5 4 -10 129.694 8.475 1 -4 5 10 121.465 6.694 3 1 4 -10 126.878 6.714 3 4 -5 -10 120.919 8.624 1 -4 -1 10 125.145 6.455 3 -1 5 10 135.809 6.745 4 -5 1 -10 127.293 8.414 1 -4 -1 10 117.513 8.647 2 5 -4 10 125.971 6.428 3 -5 1 -10 119.384 8.024 2 -1 5 10 124.425 6.794 3 5 0 -10 84.0661 5.5627 1 0 -5 10 80.8181 6.1205 2 -5 5 -10 80.1207 6.2733 2 0 -5 -10 79.8950 6.0403 1 -5 5 10 77.3489 6.9189 2 5 0 10 78.6770 4.9444 4 5 0 10 78.5631 4.4046 3 0 -5 -10 91.3999 6.1022 2 -5 5 10 75.1864 4.5104 3 -5 5 -10 84.9689 6.0948 1 0 5 -10 75.4989 4.6099 3 5 -5 -10 84.6757 6.3621 1 0 5 10 80.1120 4.6959 3 0 5 10 79.7299 4.5457 4 5 -5 10 83.4731 4.3439 3 0 5 -10 78.8985 4.5614 1 -5 0 10 80.9633 4.3578 3 -5 0 10 72.0529 6.2735 2 -5 0 -10 81.7772 5.5845 2 -5 0 -10 86.0804 6.0818 1 -1 -5 -10 79.2662 5.6439 2 -6 5 10 71.1341 6.6334 2 -5 6 -10 74.5189 5.7872 1 1 -6 10 71.7549 5.7818 2 -1 -5 -10 66.4944 5.4985 1 -5 6 -10 80.4486 6.2796 2 5 1 10 72.5897 4.5546 4 5 1 10 70.6399 4.0670 3 1 -6 10 71.7638 4.2494 1 6 -1 -10 69.0498 5.2964 1 -6 5 10 68.6273 4.0898 3 1 5 10 72.8425 4.3365 3 -5 -1 -10 72.4484 5.1898 2 -6 1 10 72.4309 3.9656 3 5 -6 10 69.2581 3.9502 3 -5 -1 -10 62.8588 5.4210 1 1 5 10 75.3365 4.2736 4 -6 1 10 66.2588 6.0759 2 6 -5 -10 67.8292 5.7997 1 -1 6 -10 74.6263 4.3752 3 2 -7 10 1.85832 0.74984 1 5 2 10 1.79337 0.59020 3 -5 7 -10 1.34028 0.57797 3 -2 -5 -10 2.48171 1.19742 2 2 -7 10 2.88359 1.28278 2 -7 5 10 1.14400 1.29826 2 -5 7 -10 3.90083 1.52223 1 7 -2 -10 3.63742 1.39508 1 -7 5 10 0.91266 0.53157 3 -2 -5 -10 2.45714 1.20596 1 5 2 10 1.37073 0.66511 4 -5 -2 -10 3.96086 1.48733 1 7 -5 -10 2.30885 1.30556 1 -2 7 -10 2.48668 0.74675 3 2 5 10 2.39518 0.79669 3 -7 2 10 1.61106 1.50477 2 5 -7 10 2.89056 1.41918 2 -5 -2 -10 1.35574 0.96384 2 -7 2 10 1.87606 0.59792 3 2 5 10 1.48517 0.60118 4 -8 5 10 145.059 11.493 2 -3 -5 -10 150.564 9.810 1 8 -3 -10 154.768 9.977 1 -5 8 -10 142.602 7.886 3 -3 -5 -10 151.684 9.941 2 5 3 10 143.965 7.750 3 5 3 10 144.838 8.462 4 3 -8 10 152.788 8.716 1 -5 8 -10 138.033 9.677 1 3 -8 10 151.634 10.584 2 -8 5 10 151.514 7.576 3 -5 -3 -10 143.293 9.657 2 8 -5 -10 133.106 9.932 1 3 5 10 138.404 7.877 3 -3 8 -10 155.677 8.106 3 -5 -3 -10 141.722 9.758 1 -8 3 10 142.177 7.452 3 -8 3 10 144.255 11.198 2 5 -8 10 142.588 10.393 2 9 -4 -10 167.345 11.982 1 -4 -5 -10 192.462 11.958 1 5 4 10 194.494 9.749 3 4 -9 10 196.887 13.073 2 4 -9 10 177.456 10.914 1 -9 5 10 184.826 9.270 3 -4 -5 -10 176.551 12.085 2 -5 9 -10 177.073 9.804 3 5 -9 10 190.037 12.962 2 5 -9 10 178.871 11.146 1 -5 -4 -10 191.325 12.045 1 -5 -4 -10 192.731 12.159 2 4 5 10 175.245 9.724 3 9 -5 -10 182.904 12.350 1 -9 4 10 191.920 14.039 2 -4 9 -10 182.326 9.926 3 -5 -5 -10 76.8776 6.8132 2 -5 -5 -10 87.8938 6.9819 1 5 5 10 91.9797 5.3307 3 5 -10 10 92.9164 7.7856 2 10 -5 -10 87.8789 7.3638 1 -10 5 10 82.7653 8.6792 2 -5 10 -10 89.3566 5.4857 3 6 -3 10 774.132 35.840 3 -3 -3 10 702.428 35.863 3 -3 6 10 758.575 38.279 4 6 -3 10 733.636 39.122 4 -3 6 10 776.133 44.384 2 -6 3 -10 676.330 41.028 1 -3 6 10 701.705 36.195 3 3 -6 -10 715.211 41.311 1 -3 -3 10 723.526 43.461 2 -6 3 -10 871.764 43.579 2 3 3 -10 873.595 39.315 1 6 -2 10 581.593 26.963 3 -6 4 -10 550.784 31.429 1 -2 -4 10 568.170 32.964 2 2 -6 -10 559.970 31.517 1 6 -2 10 538.543 29.455 4 -4 6 10 550.187 27.275 3 -4 6 10 550.666 33.978 2 -6 4 -10 460.124 32.683 2 4 2 -10 513.313 29.837 1 6 -4 10 566.953 29.505 4 -6 2 -10 569.673 31.391 1 -4 -2 10 579.520 26.963 3 -2 6 10 665.677 34.064 2 -4 -2 10 541.818 33.051 2 -2 6 10 655.302 28.761 4 4 -6 -10 566.174 31.639 1 -6 2 -10 562.034 32.612 2 -2 6 10 576.390 27.414 3 6 -4 10 574.903 26.903 3 2 4 -10 559.884 27.221 3 5 1 -10 369.387 20.651 1 -1 -5 10 377.743 22.800 2 1 -6 -10 342.112 22.544 2 6 -1 10 378.447 18.228 3 -5 6 10 397.539 18.576 3 6 -1 10 396.506 20.117 4 -5 6 10 353.316 23.779 2 1 -6 -10 366.077 21.729 1 -6 5 -10 385.872 23.042 2 -6 5 -10 371.721 21.764 1 6 -5 10 366.228 18.167 3 -1 6 10 384.881 18.704 3 -5 -1 10 373.480 23.006 2 1 5 -10 355.980 18.557 3 5 -6 -10 373.902 22.049 1 -6 1 -10 410.411 21.989 1 -5 -1 10 392.793 18.240 3 -6 1 -10 383.974 22.279 2 -1 6 10 384.331 19.424 4 0 -6 10 209.316 14.202 2 6 0 10 230.845 11.077 3 6 0 -10 217.293 12.999 1 -6 6 10 213.760 11.226 3 0 -6 -10 216.820 13.698 1 -6 6 -10 219.627 13.884 1 0 -6 -10 260.820 14.435 2 6 0 10 218.456 12.253 4 -6 6 -10 216.508 14.609 2 -6 6 10 240.877 15.732 2 0 6 10 216.329 11.464 3 -6 0 10 212.882 10.962 3 -6 0 -10 222.103 13.728 2 0 6 -10 229.235 11.501 3 6 -6 10 220.289 10.983 3 -6 0 -10 223.465 13.828 1 -6 0 10 221.845 14.726 2 6 -6 -10 226.970 14.151 1 -7 6 10 182.868 13.803 2 6 1 10 187.558 9.457 3 7 -1 -10 193.105 11.550 1 -7 6 10 200.700 9.590 3 1 -7 10 177.730 12.464 2 -1 -6 -10 185.621 12.232 2 -1 -6 -10 198.126 12.001 1 6 1 10 185.863 10.506 4 -6 7 -10 181.402 12.895 2 -6 7 -10 192.881 12.173 1 7 -6 -10 174.735 12.146 1 -7 1 10 188.698 9.329 3 -6 -1 -10 185.142 11.802 2 1 6 10 183.010 9.842 3 -1 7 -10 173.782 9.791 3 -6 -1 -10 187.984 12.001 1 -7 1 10 176.091 12.935 2 -8 6 10 192.819 9.571 3 8 -2 -10 195.826 11.988 1 -6 8 -10 196.345 12.385 1 6 2 10 175.250 10.576 4 -2 -6 -10 194.092 12.470 2 -8 6 10 158.028 13.647 2 -2 -6 -10 176.496 11.843 1 -6 8 -10 185.614 9.762 3 6 2 10 193.555 9.641 3 2 -8 10 181.643 12.763 2 -6 -2 -10 189.355 12.115 1 8 -6 -10 180.903 12.400 1 2 6 10 205.356 10.096 3 -8 2 10 192.757 9.413 3 -2 8 -10 178.768 9.989 3 -6 -2 -10 191.246 12.089 2 -8 2 10 177.238 13.423 2 -9 6 10 92.9160 9.6290 2 -3 -6 -10 110.379 8.093 1 -6 9 -10 120.911 6.491 3 9 -3 -10 105.870 8.155 1 6 3 10 112.340 6.232 3 -9 6 10 107.949 5.974 3 -3 -6 -10 96.6061 8.0625 2 3 -9 10 110.539 8.928 2 3 6 10 119.052 6.542 3 -6 -3 -10 113.446 8.285 1 9 -6 -10 103.930 8.515 1 6 -9 10 116.752 8.922 2 -9 3 10 118.836 9.797 2 -3 9 -10 119.385 6.676 3 -6 -3 -10 118.152 8.156 2 6 4 10 134.585 7.856 3 4 -10 10 139.995 11.040 2 -4 -6 -10 159.998 10.547 2 10 -4 -10 145.833 10.465 1 -10 6 10 139.469 12.233 2 -6 10 -10 143.177 8.126 3 6 -10 10 146.501 11.093 2 4 6 10 144.076 8.130 3 -4 10 -10 153.638 8.374 3 -6 -4 -10 154.651 10.304 2 10 -6 -10 146.718 10.731 1 6 -10 10 148.143 9.583 1 -10 4 10 139.993 11.961 2 -6 -4 -10 145.682 10.206 1 5 -11 10 77.3496 7.5556 2 -5 -6 -10 73.0114 6.6403 1 -5 -6 -10 92.1917 7.1362 2 11 -5 -10 67.2950 6.9189 1 -11 6 10 89.3260 9.1211 2 6 5 10 83.1205 5.1160 3 -6 11 -10 82.8849 5.3261 3 -11 5 10 55.0726 8.5509 2 6 -11 10 93.5117 8.0242 2 5 6 10 87.9566 5.2706 3 -6 -5 -10 84.6584 6.9950 2 11 -6 -10 95.4031 7.7329 1 -5 11 -10 78.1124 5.3109 3 -6 -5 -10 85.2964 7.0544 1 6 6 10 52.2446 3.7168 3 6 -12 10 41.6843 6.0765 2 -6 -6 -10 45.0988 5.2302 2 -6 12 -10 44.1108 3.6967 3 12 -6 -10 55.6734 5.8200 1 -12 6 10 45.4359 7.6018 2 -6 -6 -10 48.8582 5.2310 1 4 3 -10 233.606 12.720 1 -7 4 -10 252.210 15.039 1 -4 7 10 200.516 15.731 2 -3 -4 10 230.545 15.137 2 7 -3 10 240.098 11.630 3 3 -7 -10 247.288 14.937 1 -7 4 -10 232.908 15.228 2 -4 7 10 241.912 12.123 3 7 -3 10 235.670 13.047 4 4 -7 -10 245.200 14.964 1 -7 3 -10 267.156 15.334 2 -4 -3 10 242.746 15.268 2 -4 -3 10 239.880 11.721 3 -3 7 10 225.204 15.832 2 7 -4 10 224.597 11.572 3 -7 3 -10 233.975 14.819 1 -3 7 10 227.854 12.111 3 3 4 -10 240.724 11.964 3 7 -4 10 234.275 13.015 4 5 2 -10 103.969 6.236 1 -5 7 10 91.3520 8.3736 2 -7 5 -10 110.437 7.776 1 7 -2 10 93.3283 6.0731 4 2 -7 -10 120.918 7.954 1 -5 7 10 97.7999 5.6298 3 -2 -5 10 98.4763 7.5901 2 -7 5 -10 101.787 7.879 2 7 -2 10 97.9038 5.2506 3 -7 2 -10 105.394 7.629 1 -5 -2 10 102.148 5.314 3 5 -7 -10 103.122 7.825 1 2 5 -10 110.399 5.758 3 -2 7 10 96.7938 5.7572 3 -5 -2 10 91.5502 7.5941 2 7 -5 10 99.4458 5.2292 3 -7 2 -10 90.1554 7.2765 2 7 -5 10 90.5390 6.0011 4 -7 6 -10 223.033 15.239 2 -7 6 -10 225.965 14.562 1 7 -1 10 226.150 11.306 3 -1 -6 10 229.421 14.926 2 -6 7 10 244.185 16.434 2 1 -7 -10 226.627 14.287 1 -6 7 10 224.743 11.643 3 1 -7 -10 235.176 14.883 2 6 1 -10 223.082 13.165 1 7 -6 10 224.322 12.637 4 7 -6 10 237.328 11.294 3 6 -7 -10 213.115 14.490 1 -7 1 -10 232.994 14.513 2 -1 7 10 217.702 11.844 3 -6 -1 10 226.561 11.311 3 1 6 -10 235.219 11.851 3 -6 -1 10 234.485 15.283 2 -7 1 -10 244.941 14.532 1 0 -7 10 55.2674 5.0112 2 -7 7 -10 51.4389 5.0489 1 -7 7 10 46.0709 3.1524 3 7 0 10 47.5522 2.9974 3 -7 7 10 57.1634 6.1228 2 7 0 10 45.3757 3.5531 4 7 0 -10 51.0496 4.2260 1 0 -7 -10 42.5715 4.5332 1 0 -7 -10 60.4556 5.0216 2 -7 7 -10 49.7872 5.2552 2 0 7 10 55.4002 3.5847 3 -7 0 10 43.6402 4.9122 2 -7 0 -10 38.8816 4.4788 1 -7 0 10 54.6754 3.0073 3 7 -7 10 48.6895 2.9382 3 -7 0 -10 46.5264 4.3558 2 0 7 -10 54.2950 3.5221 3 7 -7 -10 45.6843 4.8520 1 -8 7 10 88.4150 5.0562 3 -1 -7 -10 96.3477 7.1803 2 -1 -7 -10 94.1370 7.0191 1 7 1 10 97.7683 5.0530 3 7 1 10 90.5831 5.7893 4 1 -8 10 90.5685 7.4352 2 -8 7 10 90.7892 8.6499 2 -7 8 -10 91.7181 7.4294 1 -7 8 -10 80.5577 5.0367 3 8 -1 -10 89.8050 6.6210 1 -7 8 -10 81.2353 7.7053 2 -8 1 10 102.715 8.214 2 -7 -1 -10 99.7811 7.3675 1 -7 -1 -10 89.5623 6.7980 2 8 -7 -10 88.8140 7.3769 1 -1 8 -10 88.7909 5.4821 3 1 7 10 79.7169 5.3427 3 -8 1 10 85.8043 4.8155 3 -9 7 10 185.233 15.415 2 -7 9 -10 230.885 15.188 2 2 -9 10 193.990 14.035 2 -7 9 -10 217.071 13.759 1 -7 9 -10 204.420 10.690 3 7 2 10 199.436 10.478 3 -9 7 10 200.880 10.417 3 9 -2 -10 211.070 13.096 1 -2 -7 -10 216.845 13.163 1 -2 -7 -10 196.666 13.645 2 -7 -2 -10 207.995 13.437 1 9 -7 -10 203.089 13.788 1 -7 -2 -10 207.727 13.412 2 -9 2 10 171.305 14.432 2 -2 9 -10 209.525 11.060 3 2 7 10 219.979 11.029 3 3 -10 10 29.9215 4.6821 2 -10 7 10 39.6640 6.4740 2 10 -3 -10 38.0113 4.1794 1 -3 -7 -10 30.9121 4.3883 2 -7 10 -10 36.3832 2.8212 3 -3 -7 -10 39.6817 4.1158 1 7 3 10 30.7251 2.5262 3 7 -10 10 43.2118 4.0824 1 7 -10 10 37.3597 5.1005 2 -10 3 10 36.8420 5.7787 2 -3 10 -10 31.7923 2.8733 3 10 -7 -10 38.6846 5.1874 1 -7 -3 -10 35.3095 4.7152 1 -7 -3 -10 37.8422 4.0918 2 3 7 10 34.3023 2.8782 3 -4 -7 -10 122.203 9.942 2 -4 -7 -10 136.270 9.674 1 7 4 10 145.361 7.629 3 11 -4 -10 119.607 9.836 1 4 -11 10 122.072 10.704 2 -11 7 10 132.103 12.179 2 -7 11 -10 137.281 7.799 3 -4 11 -10 137.796 7.997 3 7 -11 10 136.083 10.861 2 7 -11 10 136.516 9.423 1 -11 4 10 146.513 12.181 2 -7 -4 -10 149.477 10.263 1 11 -7 -10 140.263 10.648 1 4 7 10 136.224 7.848 3 -7 12 -10 61.3380 4.5110 3 -5 -7 -10 66.5998 6.3998 2 -5 -7 -10 65.1448 6.0344 1 5 -12 10 65.1811 7.0047 2 12 -5 -10 70.6187 6.7456 1 -12 7 10 68.0773 9.3174 2 -7 -5 -10 69.6923 6.4026 1 12 -7 -10 53.2003 7.0170 1 5 7 10 68.0348 4.5867 3 -12 5 10 63.8460 9.0560 2 -5 12 -10 66.0151 4.7044 3 7 -12 10 54.8801 6.6072 2 -7 -5 -10 70.2723 6.4412 2 -6 -7 -10 60.7057 6.0549 2 -7 13 -10 48.2239 3.9414 3 -6 -7 -10 70.1316 6.1558 1 13 -6 -10 45.8129 6.4007 1 -13 7 10 38.1497 7.4054 2 6 -13 10 45.2204 6.8126 2 -7 -6 -10 57.1915 5.8154 2 6 7 10 49.3525 3.8572 3 7 -13 10 48.7723 6.8877 2 -6 13 -10 47.5511 4.0191 3 -7 -6 -10 59.6497 6.1401 1 13 -7 -10 44.8868 6.4244 1 -13 6 10 53.4865 8.3029 2 14 -7 -10 44.3559 6.7149 1 -7 14 -10 55.6514 4.4009 3 7 -14 10 59.8015 7.9711 2 -7 -7 -10 56.3184 6.2497 2 8 -4 10 196.885 9.807 3 -4 -4 10 199.294 13.377 2 4 4 -10 183.054 10.102 3 -8 4 -10 197.584 13.477 2 -4 8 10 204.969 10.478 3 -8 4 -10 196.464 13.143 1 -4 8 10 222.479 14.560 2 4 -8 -10 208.240 13.148 1 8 -4 10 188.917 11.137 4 -5 8 10 0.65330 1.72535 2 -5 8 10 3.24547 0.89194 3 8 -3 10 2.53390 0.84831 4 3 -8 -10 3.79606 1.70809 1 8 -3 10 1.83679 0.60369 3 -8 5 -10 3.28970 1.67761 1 -3 -5 10 0.39930 1.20994 2 -8 5 -10 2.38855 1.64312 2 -5 -3 10 2.91879 1.51410 2 5 -8 -10 3.77392 1.80055 1 8 -5 10 3.84293 0.71378 3 -5 -3 10 1.80677 0.56184 3 3 5 -10 3.01591 0.86094 3 -8 3 -10 3.40278 1.61728 1 -8 3 -10 2.20862 1.55937 2 -3 8 10 2.22884 1.81344 2 8 -5 10 2.03038 0.75957 4 -3 8 10 1.47590 0.72336 3 6 2 -10 18.9392 2.2210 1 -8 6 -10 12.5931 3.0348 1 -6 8 10 14.6774 1.7898 3 -6 8 10 8.65407 2.97982 2 2 -8 -10 8.41588 2.35533 2 -2 -6 10 20.8259 3.3284 2 -8 6 -10 16.7977 3.3824 2 8 -2 10 17.1280 1.8276 4 8 -2 10 16.3734 1.3248 3 2 -8 -10 14.3798 2.8325 1 2 6 -10 15.0575 1.8510 3 -8 2 -10 14.9510 2.8502 2 -6 -2 10 19.2924 1.4470 3 8 -6 10 15.4360 1.3120 3 -8 2 -10 13.2256 2.8415 1 6 -8 -10 14.6821 2.9987 1 -2 8 10 14.8407 1.9338 3 -6 -2 10 11.6156 2.7655 2 8 -6 10 16.5656 1.7556 4 -7 8 10 7.63943 1.24190 3 -1 -7 10 9.84810 2.46929 2 8 -1 10 6.12203 1.31356 4 7 1 -10 8.39325 1.78227 1 8 -1 10 10.3579 1.1151 3 1 -8 -10 7.23918 2.10115 1 -8 7 -10 6.22745 2.22044 1 1 -8 -10 4.34818 1.80064 2 -8 7 -10 11.2808 3.1112 2 -7 8 10 4.38150 2.41562 2 -8 1 -10 6.07075 2.15090 1 -8 1 -10 11.8927 2.5612 2 8 -7 10 9.06797 1.07296 3 1 7 -10 8.31059 1.41260 3 -1 8 10 7.52038 1.37442 3 7 -8 -10 7.78936 2.45042 1 8 -7 10 7.85600 1.40303 4 -7 -1 10 10.0896 1.1416 3 -7 -1 10 5.81663 2.11948 2 0 -8 -10 181.883 11.773 2 0 -8 -10 179.211 11.242 1 -8 8 10 147.084 12.885 2 -8 8 -10 174.565 12.451 2 -8 8 -10 160.544 11.461 1 8 0 -10 155.897 10.232 1 8 0 10 143.995 9.414 4 0 -8 10 159.190 11.565 2 -8 8 10 157.371 8.543 3 8 -8 10 163.017 9.355 4 -8 0 -10 160.754 11.079 2 0 8 10 149.531 8.841 3 -8 0 10 165.021 12.138 2 0 8 -10 166.752 8.988 3 -8 0 10 163.460 8.227 3 8 -8 10 161.163 8.248 3 8 -8 -10 163.471 11.535 1 -8 0 -10 168.470 11.321 1 1 -9 10 20.5791 3.6679 2 -1 -8 -10 21.7894 3.6034 2 9 -1 -10 22.8954 3.2610 1 -8 9 -10 21.2559 1.8813 3 -8 9 -10 15.1093 3.3545 1 -8 9 -10 17.6556 3.7912 2 -9 8 10 20.4472 1.8880 3 8 1 10 22.9354 2.3276 4 -1 -8 -10 17.6994 3.1163 1 -9 8 10 27.2897 5.2299 2 -1 9 -10 19.1759 2.3185 3 -9 1 10 27.9948 4.5997 2 9 -8 -10 25.5062 4.2478 1 1 8 10 18.0956 2.2884 3 -8 -1 -10 27.3517 4.1330 1 -8 -1 -10 16.1574 2.9957 2 -10 8 10 75.3009 8.6863 2 10 -2 -10 68.4768 6.4529 1 -2 -8 -10 89.1707 7.2898 2 2 -10 10 82.7472 7.5557 2 -8 10 -10 87.4635 5.0850 3 -8 10 -10 75.6688 7.9591 2 -2 -8 -10 94.8577 7.0097 1 -10 2 10 85.0674 8.3321 2 -8 -2 -10 89.8388 7.0442 2 -8 -2 -10 89.9563 7.4198 1 2 8 10 81.0697 5.3468 3 -2 10 -10 77.0628 5.3048 3 10 -8 -10 76.7547 7.3434 1 -8 11 -10 100.796 5.999 3 -3 -8 -10 97.9650 8.2449 2 11 -3 -10 105.660 8.158 1 3 -11 10 98.9351 8.7956 2 -3 -8 -10 114.553 8.035 1 -11 8 10 95.1561 10.2241 2 8 -11 10 91.2385 8.3466 2 11 -8 -10 107.523 8.843 1 -8 -3 -10 82.4816 7.8592 1 3 8 10 106.571 6.277 3 -3 11 -10 91.5570 6.1981 3 8 -11 10 97.5890 7.6037 1 -8 -3 -10 102.733 8.104 2 -11 3 10 90.8771 9.3065 2 12 -4 -10 28.2934 4.5856 1 -4 -8 -10 25.8562 4.4218 2 4 -12 10 36.8539 5.5155 2 -12 8 10 41.2499 7.2155 2 -4 -8 -10 35.9619 4.6178 1 -8 12 -10 29.7647 2.7663 3 -8 -4 -10 28.0474 4.6478 1 8 -12 10 35.1467 5.6168 2 12 -8 -10 30.4647 5.1268 1 -4 12 -10 32.5494 3.0367 3 -12 4 10 32.2623 6.1297 2 -8 -4 -10 34.3380 4.8440 2 4 8 10 27.5594 2.8063 3 13 -5 -10 113.636 9.759 1 -5 -8 -10 123.217 9.842 2 -5 -8 -10 116.356 9.148 1 -13 8 10 104.450 11.873 2 5 -13 10 120.848 10.694 2 -8 13 -10 123.553 7.295 3 8 -13 10 113.835 10.433 2 -8 -5 -10 124.276 9.788 1 -8 -5 -10 116.602 9.673 2 5 8 10 116.646 7.226 3 -5 13 -10 115.306 7.396 3 13 -8 -10 125.417 10.355 1 -8 14 -10 71.8132 5.0148 3 -14 8 10 64.1981 9.9205 2 6 -14 10 58.3234 8.1604 2 14 -6 -10 62.5494 7.8834 1 -6 -8 -10 67.7938 7.0298 2 8 -14 10 57.6650 8.0098 2 -14 6 10 54.2632 9.2090 2 6 8 10 74.5612 4.9772 3 -6 14 -10 60.6202 4.8816 3 14 -8 -10 63.9898 8.1718 1 -8 15 -10 36.5729 3.5837 3 7 -15 10 39.8771 6.8796 2 15 -7 -10 34.5155 6.0489 1 -15 8 10 38.6564 8.3764 2 8 -15 10 45.5423 7.0767 2 -7 15 -10 38.1558 3.7219 3 15 -8 -10 37.9419 6.4417 1 -4 -5 10 176.560 12.295 2 -5 9 10 164.250 13.122 2 9 -4 10 176.304 10.069 4 -9 5 -10 156.026 11.900 1 -5 9 10 169.002 9.313 3 4 -9 -10 173.619 11.957 1 -9 5 -10 162.921 12.346 2 -4 9 10 167.525 13.054 2 -4 9 10 172.443 9.378 3 -9 4 -10 199.485 12.768 2 5 -9 -10 137.383 11.422 1 9 -5 10 199.219 10.158 4 4 5 -10 165.346 9.065 3 -9 4 -10 174.710 12.078 1 -5 -4 10 166.669 12.155 2 -9 6 -10 74.4732 7.0753 1 3 -9 -10 81.4791 6.9348 1 -3 -6 10 81.7843 7.0424 2 -6 9 10 70.4053 7.8259 2 -6 9 10 76.6563 4.9566 3 3 -9 -10 87.9321 7.2378 2 -9 6 -10 85.8277 7.6718 2 9 -3 10 77.5126 5.3586 4 9 -6 10 83.1334 5.3947 4 6 -9 -10 93.1030 7.4591 1 -3 9 10 78.6813 5.1180 3 -9 3 -10 74.6438 7.1202 1 9 -6 10 85.5970 4.4358 3 -9 3 -10 100.959 7.568 2 3 6 -10 76.5073 4.9164 3 -6 -3 10 82.6324 4.5503 3 -6 -3 10 70.4985 6.8600 2 2 -9 -10 365.215 20.886 2 9 -2 10 321.572 17.548 4 -7 9 10 321.153 16.112 3 -9 7 -10 304.232 20.932 2 2 -9 -10 324.283 19.471 1 -2 -7 10 319.353 20.465 2 -9 7 -10 309.193 19.948 1 -7 9 10 328.303 22.141 2 -2 9 10 298.511 16.258 3 2 7 -10 325.738 16.234 3 9 -7 10 305.146 17.317 4 -9 2 -10 310.223 20.224 2 7 -9 -10 313.928 19.861 1 -7 -2 10 317.367 20.750 2 9 -7 10 313.067 15.486 3 -7 -2 10 321.368 15.600 3 -9 2 -10 337.527 20.097 1 1 -9 -10 58.4546 5.7150 1 -9 8 -10 74.5833 7.1658 2 -1 -8 10 55.0327 5.9008 2 -9 8 -10 55.9489 6.1127 1 -8 9 10 60.3580 7.1056 2 9 -1 10 63.0812 4.6115 4 -8 9 10 66.9812 4.1318 3 1 -9 -10 52.7663 5.7852 2 -1 9 10 59.9973 4.3116 3 1 8 -10 68.0380 4.4238 3 9 -8 10 64.6552 3.6542 3 -9 1 -10 63.1099 6.2516 1 8 -9 -10 62.6427 6.3078 1 -9 1 -10 58.7856 5.8662 2 -8 -1 10 68.4402 3.7322 3 -8 -1 10 64.6778 6.5327 2 9 -8 10 69.4253 4.5534 4 -9 9 -10 48.8012 6.5846 1 0 -9 -10 61.7405 5.9170 2 -9 9 -10 55.2359 6.4588 2 0 -9 -10 65.2194 5.7323 1 -9 9 10 50.5931 7.7450 2 -9 9 10 56.5438 3.8127 3 9 0 -10 65.2352 5.3157 1 9 0 10 55.9441 4.4032 4 0 -9 10 50.0047 5.7310 2 -9 0 10 55.1207 6.2838 2 0 9 -10 62.3527 4.2705 3 9 -9 -10 60.3466 6.1925 1 -9 0 -10 64.5798 5.8804 2 9 -9 10 66.3366 3.6174 3 -9 0 -10 67.0137 6.3368 1 0 9 10 54.1825 4.1563 3 9 -9 10 57.3340 4.1943 4 1 -10 10 149.282 11.014 2 -10 9 10 137.190 12.502 2 -1 -9 -10 129.676 10.230 2 -9 10 -10 133.784 7.391 3 -9 10 -10 155.941 11.001 1 10 -1 -10 132.557 9.426 1 -1 -9 -10 141.740 9.770 1 -9 10 -10 138.373 11.511 2 -10 1 10 112.911 10.906 2 9 -10 10 138.436 8.119 4 10 -9 -10 144.011 10.765 1 1 9 10 134.084 7.943 3 -9 -1 -10 123.623 9.935 2 -1 10 -10 128.009 7.878 3 -9 -1 -10 128.831 10.249 1 -9 11 -10 62.4187 7.0533 2 2 -11 10 47.9228 5.8290 2 -2 -9 -10 59.1727 5.3541 1 -2 -9 -10 57.4376 5.7386 2 11 -2 -10 49.4306 5.2888 1 -11 9 10 46.5315 7.8447 2 -9 11 -10 54.3372 3.7160 3 -9 -2 -10 50.3055 5.4765 2 9 -11 10 58.9264 5.4750 1 11 -9 -10 42.7179 6.2119 1 9 -11 10 57.2654 4.0119 4 -2 11 -10 45.8797 3.9099 3 -11 2 10 61.1241 7.0304 2 2 9 10 51.2698 4.0244 3 -9 -2 -10 43.4191 5.9593 1 12 -3 -10 14.1923 3.4224 1 -3 -9 -10 12.9446 2.9554 1 -3 -9 -10 15.2679 3.5210 2 -12 9 10 20.7893 5.3646 2 3 -12 10 8.48573 3.16140 2 -9 12 -10 18.0738 2.2335 3 9 -12 10 14.9317 3.6659 2 -9 -3 -10 22.3542 3.9076 2 3 9 10 16.7444 2.3781 3 -12 3 10 12.6066 4.1000 2 -3 12 -10 18.4780 2.5083 3 12 -9 -10 11.4294 3.4875 1 -9 -3 -10 21.6095 4.0650 1 9 -12 10 22.0797 3.7451 1 -9 13 -10 60.6632 4.6432 3 -4 -9 -10 60.2934 6.5972 2 13 -4 -10 61.8598 6.6355 1 -13 9 10 74.7526 10.3751 2 4 -13 10 70.7766 7.6808 2 13 -9 -10 66.4889 7.4359 1 9 -13 10 75.3658 7.8005 2 -4 13 -10 68.3293 5.0517 3 -9 -4 -10 65.4944 6.7473 1 4 9 10 77.3541 5.0941 3 -9 14 -10 27.7778 3.1710 3 5 -14 10 24.5928 5.2635 2 -14 9 10 16.7352 5.8678 2 14 -5 -10 27.0070 4.9329 1 -5 -9 -10 35.4832 5.3230 2 -9 -5 -10 34.7538 5.4704 1 14 -9 -10 26.0784 5.1880 1 5 9 10 26.6824 3.2056 3 -5 14 -10 29.8724 3.4761 3 9 -14 10 28.7039 5.6070 2 15 -6 -10 0.64958 2.31116 1 -15 9 10 2.66641 3.85709 2 6 -15 10 0.46397 2.68506 2 -9 15 -10 0.84504 1.21371 3 9 -15 10 3.10908 2.97281 2 -15 6 10 1.27467 3.78595 2 15 -9 -10 3.22448 2.96882 1 -6 15 -10 2.70043 1.47857 3 5 5 -10 7.56085 1.28492 3 10 -5 10 8.70508 1.57803 4 -5 -5 10 7.22331 2.61404 2 5 -10 -10 8.64260 2.48128 1 -5 10 10 6.96662 2.91752 2 -5 10 10 7.85582 1.47345 3 -10 5 -10 6.92055 2.71750 2 -10 5 -10 9.82221 2.97861 1 -4 -6 10 243.454 17.012 2 4 -10 -10 249.424 16.428 1 -10 6 -10 251.506 16.962 1 -6 10 10 249.366 13.303 3 10 -4 10 242.981 14.320 4 -6 10 10 241.620 18.288 2 -10 6 -10 244.787 17.612 2 6 -10 -10 263.643 16.739 1 -10 4 -10 275.766 17.635 2 4 6 -10 255.988 13.180 3 -6 -4 10 256.604 12.739 3 10 -6 10 258.502 14.331 4 -10 4 -10 268.471 17.086 1 -6 -4 10 280.457 17.520 2 -4 10 10 250.898 13.440 3 -7 10 10 139.621 8.190 3 -10 7 -10 166.744 11.683 1 -3 -7 10 139.673 10.990 2 -7 10 10 142.908 12.398 2 3 -10 -10 141.919 11.229 2 10 -3 10 146.890 9.010 4 3 -10 -10 135.902 10.549 1 -10 7 -10 172.545 12.386 2 -10 3 -10 134.759 11.114 2 7 -10 -10 149.230 11.164 1 10 -7 10 152.689 8.865 4 -7 -3 10 158.337 11.642 2 -3 10 10 156.790 8.568 3 -10 3 -10 137.014 10.931 1 3 7 -10 148.066 8.273 3 -7 -3 10 147.740 7.688 3 2 -10 -10 26.0011 4.3380 2 2 -10 -10 24.3878 3.9965 1 -10 8 -10 31.7559 5.3393 2 -2 -8 10 25.1082 4.1502 2 -8 10 10 24.0292 5.1615 2 -10 8 -10 24.6048 4.5690 1 -8 10 10 27.2130 2.4043 3 10 -2 10 23.9744 2.5637 4 10 -8 10 27.8730 2.5851 4 -8 -2 10 26.8401 4.5989 2 -2 10 10 26.1776 2.5785 3 2 8 -10 24.2976 2.7090 3 -10 2 -10 22.4726 4.3760 1 -10 2 -10 24.6914 4.2292 2 8 -10 -10 23.3934 4.2475 1 10 -1 10 182.390 10.876 4 -1 -9 10 190.421 13.468 2 -9 10 10 188.489 15.151 2 -10 9 -10 172.258 13.282 1 -9 10 10 197.446 9.842 3 1 -10 -10 154.078 12.875 2 -10 9 -10 185.233 14.242 2 1 -10 -10 171.752 12.293 1 9 -10 -10 183.844 13.255 1 -10 1 -10 182.388 13.162 1 -1 10 10 190.328 10.291 3 -10 1 -10 181.368 13.081 2 10 -9 10 184.602 10.555 4 1 9 -10 169.010 10.006 3 -9 -1 10 181.676 13.861 2 -10 10 -10 60.2598 7.1240 2 0 -10 -10 55.2646 6.0556 2 -10 10 10 57.6323 3.9517 3 0 -10 10 51.8574 6.0508 2 -10 10 -10 62.4701 6.7264 1 -10 10 10 59.2048 8.7322 2 0 -10 -10 57.8049 5.7206 1 10 -10 -10 63.7470 6.6897 1 -10 0 -10 61.9449 6.2620 2 -10 0 10 58.5785 6.8004 2 -10 0 -10 60.5037 6.5559 1 10 -10 10 62.1569 4.3756 4 0 10 -10 67.0008 4.5411 3 0 10 10 62.4909 4.5187 3 -1 -10 -10 1.42190 1.62410 1 -1 -10 -10 3.14312 2.10445 2 -11 10 10 1.70303 2.54103 2 -10 11 -10 -0.5701 2.4475 2 1 -11 10 5.15861 2.41822 2 -11 1 10 2.75247 2.57333 2 10 -11 10 2.33035 1.80523 1 11 -10 -10 4.43930 2.27492 1 1 10 10 2.13399 1.25982 3 10 -11 10 2.48681 1.08687 4 -10 -1 -10 1.32157 2.11124 1 -1 11 -10 3.31982 1.34283 3 2 -12 10 114.309 9.940 2 -2 -10 -10 93.4105 8.8772 2 -12 10 10 96.8801 11.1343 2 -10 12 -10 103.768 6.352 3 -2 -10 -10 97.9409 8.2377 1 -10 12 -10 121.075 11.014 2 -2 12 -10 102.692 6.859 3 -12 2 10 101.468 10.409 2 10 -12 10 106.134 8.743 1 12 -10 -10 116.971 9.911 1 2 10 10 122.268 7.103 3 -10 -2 -10 114.219 9.569 1 -3 -10 -10 2.43263 2.24947 2 3 -13 10 3.80216 2.69996 2 -13 10 10 -0.3878 3.0063 2 -10 13 -10 2.41514 1.16689 3 -3 13 -10 2.43788 1.37976 3 -13 3 10 1.01347 2.87376 2 10 -13 10 2.52873 2.40376 2 13 -10 -10 2.89035 2.24039 1 10 -13 10 5.02760 2.53286 1 -10 -3 -10 2.06726 2.57174 1 3 10 10 3.17106 1.28122 3 -10 14 -10 30.2821 2.9813 3 -14 10 10 34.4959 7.5993 2 14 -4 -10 25.9046 4.8976 1 4 -14 10 31.2405 5.6985 2 -4 -10 -10 26.4080 4.8678 2 -14 4 10 33.5964 7.0727 2 10 -14 10 28.7785 5.6906 2 -10 -4 -10 45.6699 6.4323 1 -4 14 -10 31.3477 3.6238 3 14 -10 -10 15.5453 4.2836 1 4 10 10 28.2979 3.3724 3 -15 10 10 56.5462 10.2124 2 15 -5 -10 59.0454 7.7205 1 5 -15 10 68.9318 8.0357 2 -10 15 -10 66.1581 4.8491 3 -5 -10 -10 61.4716 7.2395 2 10 -15 10 42.2129 7.3775 2 -15 5 10 55.3995 9.9792 2 15 -10 -10 66.6971 8.8470 1 -5 15 -10 74.4780 5.3923 3 5 -11 -10 16.4022 3.5024 1 -5 -6 10 8.90441 2.78846 2 -6 11 10 8.72663 3.46285 2 -6 11 10 9.75273 1.76969 3 11 -5 10 13.9197 2.1198 4 6 5 -10 15.3424 1.7786 3 -11 6 -10 10.5518 3.2585 1 -11 6 -10 6.74216 3.12588 2 6 -11 -10 16.5595 3.7013 1 -11 5 -10 13.9386 3.7504 1 -6 -5 10 9.63034 2.82407 2 -11 5 -10 8.90112 3.14947 2 11 -6 10 11.6812 1.9260 4 5 6 -10 12.1114 1.7042 3 -5 11 10 14.5421 2.0507 3 -11 7 -10 14.1322 3.9799 2 -7 11 10 13.8402 4.1689 2 -11 7 -10 11.6534 3.3582 1 4 -11 -10 12.7615 3.2201 1 11 -4 10 13.7723 2.1669 4 -4 -7 10 11.2785 2.9801 2 -7 11 10 13.2965 1.9470 3 4 -11 -10 7.46492 2.88464 2 -11 4 -10 11.5346 3.2172 2 -7 -4 10 13.1712 1.4999 3 7 -11 -10 9.33710 2.85798 1 -11 4 -10 7.29024 2.74330 1 11 -7 10 14.2952 2.0695 4 -4 11 10 12.3299 1.9565 3 -7 -4 10 13.1491 3.2410 2 4 7 -10 11.9590 1.7931 3 -8 11 10 34.2968 6.1719 2 -8 11 10 35.5648 2.9059 3 -11 8 -10 29.3811 5.4939 2 3 -11 -10 35.9673 5.2585 2 -3 -8 10 25.8754 4.6018 2 11 -3 10 34.1471 3.1859 4 3 -11 -10 35.1324 4.9941 1 -11 8 -10 22.4728 4.6081 1 -3 11 10 34.8123 3.0606 3 11 -8 10 30.2156 2.9105 4 -8 -3 10 40.4334 5.7410 2 -11 3 -10 32.8272 5.4741 2 8 -11 -10 27.3129 4.8157 1 3 8 -10 34.9760 2.8706 3 -11 3 -10 35.2742 5.5844 1 -2 -9 10 4.14906 2.21252 2 -9 11 10 1.36734 2.44089 2 2 -11 -10 8.19340 2.78614 2 -11 9 -10 5.09954 2.77887 1 -11 9 -10 1.21999 2.71478 2 -9 11 10 6.87833 1.40843 3 11 -2 10 6.73671 1.61089 4 2 -11 -10 4.65779 2.22410 1 11 -9 10 7.81385 1.56960 4 2 9 -10 5.01244 1.34331 3 -2 11 10 7.03741 1.63872 3 9 -11 -10 10.6392 3.1529 1 -11 2 -10 5.69445 2.56730 1 -11 2 -10 5.95676 2.53453 2 -9 -2 10 4.03376 2.46735 2 -10 11 10 6.38141 1.39305 3 1 -11 -10 6.46901 2.35974 1 -11 10 -10 3.07365 2.74442 1 -11 10 -10 3.97035 2.71739 2 -10 11 10 3.34545 2.99243 2 1 -11 -10 5.55179 2.44881 2 -1 -10 10 1.98986 2.11698 2 11 -10 10 5.91947 1.49737 4 -10 -1 10 6.30888 2.62097 2 -1 11 10 5.09746 1.40255 3 10 -11 -10 6.18329 2.63268 1 1 10 -10 9.81362 1.83313 3 -11 1 -10 6.55320 2.92809 1 -11 11 -10 72.2269 8.4821 2 0 -11 -10 77.6243 7.5526 2 -11 11 10 62.5286 9.5274 2 0 -11 -10 79.5211 6.9956 1 0 -11 10 73.6441 7.6278 2 11 -11 10 71.0887 6.8661 1 0 11 -10 73.2807 5.3108 3 11 -11 -10 73.3195 7.7651 1 -11 0 -10 82.9668 7.9260 1 11 -11 10 89.0642 5.5090 4 0 11 10 70.6630 5.3235 3 -11 0 10 75.5585 8.2639 2 -11 12 -10 14.9790 4.5689 2 1 -12 10 11.9994 3.5666 2 -1 -11 -10 14.7720 3.7458 2 -12 11 10 18.3531 5.4927 2 1 11 10 11.1904 2.0922 3 -12 1 10 6.11557 3.49852 2 -1 12 -10 10.8384 2.0484 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35.4803 2.6280 3 -6 5 -14 39.6039 3.9075 2 -6 1 -14 47.4452 4.4921 1 6 -5 14 38.6203 2.6034 3 -1 6 14 34.9132 2.4837 4 -5 -1 14 43.2514 4.3875 2 -5 -1 14 39.5744 2.6624 3 5 -6 -14 37.6274 4.8608 1 -1 6 14 40.7914 3.0000 3 6 0 14 56.8951 3.6380 3 -6 6 14 62.3604 6.4367 2 -6 6 -14 58.9913 5.3636 1 0 -6 14 55.5944 3.6265 3 -6 6 14 60.1764 3.8298 3 6 0 -14 55.5430 4.8095 1 6 0 14 62.4155 4.1878 4 0 -6 -14 54.8485 5.3420 1 0 -6 14 54.8219 5.1454 2 0 -6 -14 43.9530 4.6583 2 6 -6 -14 59.8249 5.6903 1 6 -6 14 57.7296 3.5525 3 -6 0 -14 60.2897 5.4548 1 -6 0 14 57.0902 5.7131 2 -6 0 14 63.2113 3.6560 3 0 6 14 56.5320 3.9178 3 6 -6 14 59.4557 4.8533 2 0 6 14 66.1804 3.6886 4 -7 6 14 78.8375 7.3639 2 1 -7 14 53.9476 5.3790 2 -1 -6 -14 63.4276 5.1630 2 6 1 14 60.0784 3.8100 3 -1 -6 -14 63.1436 5.5876 1 7 -1 -14 64.4738 5.3075 1 -7 6 14 61.2792 3.9224 3 6 1 14 57.4013 4.2232 4 -6 7 -14 66.3522 5.7127 1 1 6 14 64.1995 3.9120 4 -7 1 14 59.9720 3.7501 3 -6 -1 -14 53.5410 5.3519 1 6 -7 14 64.9620 3.7424 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42.0737 4.4963 1 10 -4 -14 28.3576 4.4504 1 6 4 14 41.1654 2.9572 3 -10 6 14 32.3783 5.9111 2 -10 4 14 38.8532 6.3863 2 -4 10 -14 29.2500 2.8259 3 4 6 14 31.3258 2.8713 3 6 -10 14 39.7715 5.1670 2 10 -6 -14 39.3655 5.3483 1 -6 -4 -14 23.0235 4.0582 1 -11 6 14 20.7885 5.0977 2 11 -5 -14 17.6344 4.0340 1 6 5 14 32.3043 2.7222 3 5 -11 14 31.6023 4.8302 2 -6 11 -14 35.1329 2.9169 3 -5 -6 -14 23.9404 4.1322 1 -11 5 14 26.1915 5.5392 2 5 6 14 29.8291 2.7173 3 11 -6 -14 28.0864 4.6786 1 6 -11 14 27.0466 4.6001 2 -6 -5 -14 28.9294 4.5201 1 -5 11 -14 30.8945 2.8160 3 -12 6 14 13.3501 4.5558 2 -6 -6 -14 13.3037 3.4118 1 -6 12 -14 18.4060 2.4576 3 6 -12 14 14.6526 3.7062 2 6 6 14 15.9322 2.2080 3 12 -6 -14 18.0779 4.1416 1 -7 4 -14 17.9045 3.1999 1 3 -7 -14 18.0097 3.2743 1 -3 -4 14 12.6590 1.4599 3 7 -3 14 14.2020 1.9183 4 -3 -4 14 9.42904 2.36404 2 7 -3 14 13.7503 1.5114 3 -4 7 14 14.1058 3.2314 2 -4 7 14 10.0717 1.5350 3 4 -7 -14 11.4335 2.8403 1 -3 7 14 6.90959 1.39360 3 -3 7 14 7.51187 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6.3721 1 -3 -5 20 52.0513 3.8386 3 8 -3 20 58.6685 3.9260 3 8 -3 20 56.3537 4.4323 4 -3 -5 20 58.6214 5.9522 2 3 -8 -20 53.6080 6.0216 1 -3 8 20 51.3680 4.0893 3 -5 -3 20 54.8085 3.8631 3 -5 -3 20 46.4314 5.6276 2 5 -8 -20 57.4923 7.2034 1 -8 3 -20 51.0308 6.6173 1 8 -5 20 47.7698 4.2779 4 8 -5 20 60.7994 3.9375 3 -2 -6 20 2.06844 0.91440 3 -6 8 20 4.05027 1.34901 3 -8 6 -20 4.06424 2.29381 1 2 -8 -20 8.08180 2.93859 1 8 -2 20 3.93919 1.27034 4 8 -2 20 3.39898 1.16210 3 -2 -6 20 2.59738 1.90603 2 -6 8 20 2.74247 2.73528 2 8 -6 20 2.47070 1.26282 4 -6 -2 20 0.44869 1.75660 2 6 -8 -20 2.22135 1.96299 1 8 -6 20 1.52990 0.95074 3 -8 2 -20 2.40250 2.09979 1 -6 -2 20 3.55849 1.10634 3 -2 8 20 4.79037 1.50684 3 8 -1 20 16.4036 2.1715 3 1 -8 -20 15.4279 3.6105 1 -1 -7 20 18.9126 3.6791 2 -1 -7 20 20.7745 2.3401 3 8 -1 20 17.6244 2.5131 4 -8 7 -20 19.8871 4.1224 1 -7 8 20 19.1160 4.8016 2 -7 8 20 18.5157 2.4586 3 -7 -1 20 17.2844 2.1863 3 -8 1 -20 11.9855 3.2909 1 -7 -1 20 22.1887 4.4117 2 -1 8 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7.2757 1 -7 9 20 63.0351 4.4496 3 9 -2 20 57.2266 4.6251 4 -9 7 -20 52.0555 7.0016 1 -7 9 20 51.2677 7.7750 2 -2 -7 20 53.2142 3.9651 3 -9 2 -20 54.3072 7.0869 1 9 -7 20 59.0085 4.6940 4 7 -9 -20 44.6517 6.7670 1 -7 -2 20 49.1384 7.0816 2 -7 -2 20 54.1291 3.9922 3 -2 9 20 59.0919 4.4805 3 9 -7 20 57.8992 3.9707 3 -8 9 20 74.4681 5.0919 3 -1 -8 20 76.8980 7.1192 2 -1 -8 20 72.2303 4.7790 3 9 -1 20 72.6478 5.4736 4 -9 8 -20 73.9691 7.7345 1 -8 9 20 71.5373 9.4601 2 1 -9 -20 70.9049 7.2458 1 9 -8 20 68.2721 4.6499 3 -1 9 20 73.8950 5.2790 3 8 -9 -20 67.4429 7.5443 1 -9 1 -20 56.0291 7.5424 1 9 -8 20 64.8295 5.3075 4 -8 -1 20 68.5993 7.6536 2 0 -9 20 9.62578 1.72504 3 -9 9 -20 8.68222 3.39691 1 -9 9 20 11.0177 4.3313 2 0 -9 -20 9.05549 3.11746 1 9 0 20 9.92665 2.03717 4 0 -9 20 9.80519 3.09653 2 -9 9 20 8.48364 1.80733 3 -9 0 -20 7.14343 3.25786 1 -9 0 20 12.7747 4.1763 2 9 -9 20 9.79809 1.71538 3 9 -9 -20 7.67326 3.23486 1 0 9 20 8.55751 1.88977 3 -10 9 20 56.3479 9.2355 2 1 -10 20 59.2491 4.3022 3 -1 -9 -20 58.0163 6.4870 1 9 1 20 58.1109 4.9313 4 9 -10 20 58.5637 4.1716 3 10 -9 -20 61.9906 8.1225 1 -9 -1 -20 68.2085 7.4673 1 1 9 20 63.4026 4.8707 3 -10 1 20 62.8198 8.7095 2 -11 9 20 52.3578 9.1885 2 -2 -9 -20 46.5467 6.4422 1 9 2 20 47.6100 4.2782 4 2 -11 20 39.2344 3.5561 3 -11 2 20 48.8160 7.9321 2 9 -11 20 48.0236 3.6493 3 11 -9 -20 39.0902 6.6881 1 2 9 20 45.2065 4.0595 3 -9 -2 -20 59.8922 7.7296 1 -3 -9 -20 6.57509 3.17048 1 -12 9 20 2.01484 3.96115 2 3 -12 20 1.05294 1.03259 3 3 9 20 2.85117 1.46097 3 12 -9 -20 5.80841 3.61065 1 -12 3 20 7.45573 4.22961 2 9 -12 20 1.25824 1.17591 3 -9 -3 -20 -0.8739 2.6143 1 -10 5 -20 31.7431 5.9593 1 5 -10 -20 47.9466 6.9965 1 -5 -5 20 57.2405 3.9323 3 -5 10 20 53.7401 4.2152 3 -5 -5 20 54.3703 6.3790 2 10 -5 20 49.9047 4.3852 4 10 -4 20 43.7571 4.0574 4 -10 6 -20 44.1972 6.6252 1 4 -10 -20 41.9358 6.4874 1 -4 -6 20 47.9646 6.3462 2 -4 -6 20 39.8983 3.3691 3 -6 10 20 43.6860 3.7843 3 -10 4 -20 52.7786 7.3157 1 -6 -4 20 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2 -30 103.481 8.941 1 -2 4 30 96.5921 6.8448 3 2 -4 -30 78.0222 8.3987 1 -2 -2 30 108.917 6.934 3 4 -1 30 2.14544 1.48994 3 -3 4 30 2.63027 1.39290 3 -1 -3 30 0.46424 1.22329 3 -4 3 -30 2.62327 2.57702 1 1 -4 -30 1.36813 2.37188 1 4 -3 30 1.52510 1.41095 3 -4 1 -30 2.52333 2.57938 1 -3 -1 30 1.07837 1.24805 3 3 -4 -30 0.60585 2.62182 1 -1 4 30 2.78974 1.34995 3 4 0 30 11.9384 2.3310 3 -4 4 30 10.4785 2.3269 3 0 -4 -30 6.42725 2.95533 1 4 0 30 8.59896 2.13036 4 0 -4 30 12.9785 2.4289 3 -4 0 30 11.3399 2.2644 3 4 -4 30 9.86786 2.07251 3 4 -4 -30 5.28922 3.23969 1 0 4 30 8.15256 2.10947 3 -4 0 -30 8.70212 3.46074 1 1 -5 30 51.6689 4.5298 3 -1 -4 -30 38.4892 6.4288 1 4 1 30 62.6253 4.9358 4 4 1 30 53.8284 4.6243 3 -5 4 30 51.2657 4.6253 3 4 -5 30 58.8998 4.6814 3 5 -4 -30 43.2846 6.5848 1 1 4 30 62.5440 4.9076 3 -4 -1 -30 66.2455 7.0994 1 -5 1 30 51.6905 4.5768 3 -6 4 30 1.69124 1.40740 3 -2 -4 -30 4.16629 2.71772 1 4 2 30 2.13986 1.46531 4 2 -6 30 0.25245 1.28428 3 4 2 30 1.80128 1.43869 3 2 4 30 3.01972 1.50572 3 4 -6 30 1.64627 1.33275 3 -6 2 30 2.50062 1.56939 3 -4 -2 -30 4.46655 2.90177 1 6 -4 -30 -1.3742 2.4964 1 -3 5 30 -0.4295 1.2273 3 -2 -3 30 1.80417 1.39331 3 -5 3 -30 0.41269 2.12997 1 5 -2 30 2.52593 1.47803 3 2 -5 -30 2.92717 2.51765 1 -3 -2 30 1.17966 1.29465 3 5 -3 30 -0.5549 1.2233 3 -5 2 -30 0.76822 2.53813 1 3 -5 -30 -0.1823 2.3884 1 -2 5 30 0.29854 1.29112 3 -4 5 30 80.7000 6.1390 3 5 -1 30 85.5889 6.4096 4 -1 -4 30 78.7543 5.9770 3 5 -1 30 85.1187 6.0924 3 1 -5 -30 82.6966 8.3697 1 -1 5 30 82.3532 6.1580 3 4 -5 -30 84.3680 8.6308 1 5 -4 30 83.3720 5.9482 3 -4 -1 30 83.3729 6.0452 3 -5 1 -30 82.6740 8.3385 1 5 0 30 26.6263 3.5750 4 0 -5 30 31.6691 3.7122 3 -5 5 30 30.5203 3.6947 3 0 -5 -30 33.5773 5.6055 1 5 0 30 26.8823 3.4825 3 0 5 30 25.5157 3.5070 3 5 -5 -30 22.7303 5.1041 1 5 -5 30 27.1451 3.4621 3 -5 0 30 29.1700 3.6245 3 -5 0 -30 34.4333 5.7370 1 6 -3 30 22.2542 3.2376 4 -3 6 30 13.7902 2.6374 3 -3 -3 30 19.3139 2.8893 3 -6 3 -30 8.09367 3.71473 1 6 -3 30 18.4871 2.8110 3 3 -6 -30 13.7207 4.1595 1 -6 4 -30 22.7667 4.9407 1 2 -6 -30 22.0285 4.9985 1 -2 -4 30 24.5201 3.2730 3 6 -2 30 20.2345 3.0499 3 -4 6 30 27.0743 3.5300 3 6 -2 30 19.0967 3.2013 4 -2 6 30 25.5291 3.4559 3 -6 2 -30 34.5522 5.9077 1 4 -6 -30 35.6359 6.1891 1 6 -4 30 25.0472 3.3774 3 -4 -2 30 28.4118 3.5153 3 0 0 31 3.42888 1.62082 3 0 0 -31 3.77028 2.36503 1 0 -1 -31 0.07590 2.11679 1 -1 1 31 1.86926 1.38675 3 1 0 31 6.04455 1.73695 3 0 -1 31 1.81388 1.47431 3 1 -1 -31 -0.7915 2.1167 1 -1 0 31 0.95851 1.17069 3 1 -1 31 0.74058 1.24232 3 -1 0 -31 4.35351 2.50954 1 0 1 31 3.36569 1.63428 3 1 1 31 -0.0309 1.0733 3 -1 -1 -31 -1.0105 1.9327 1 1 -2 31 -0.6577 1.1362 3 -2 1 31 -0.3707 1.1585 3 1 -2 -31 1.79753 2.35607 1 -2 1 -31 2.85231 2.41367 1 -1 -1 31 1.37894 1.17910 3 2 -1 31 1.62312 1.38850 3 -1 2 31 1.80768 1.36429 3 -2 2 31 4.57645 1.77044 3 0 -2 -31 3.16353 2.55188 1 0 -2 31 4.66843 1.60819 3 2 0 31 4.90296 1.77032 3 -2 0 31 5.54498 1.81202 3 -2 0 -31 3.62958 2.73570 1 0 2 31 6.91950 1.95816 3 2 -2 31 4.45064 1.73123 3 2 -2 -31 6.62670 3.05292 1 -3 2 31 7.48525 2.04116 3 -1 -2 -31 8.47164 3.25676 1 1 -3 31 9.24098 2.11196 3 2 1 31 10.2702 2.2198 3 -2 -1 -31 11.3630 3.5854 1 2 -3 31 6.07042 1.88141 3 3 -2 -31 8.27079 3.10703 1 -3 1 31 5.29331 1.82703 3 1 2 31 7.60536 2.00776 3 2 2 31 0.25905 1.23646 4 -2 -2 -31 -0.3373 2.2064 1 2 -4 31 -0.0882 1.2016 3 -4 2 31 1.52409 1.44641 3 2 2 31 -0.4172 1.0843 3 1 -3 -31 5.62441 2.92105 1 -1 -2 31 8.97746 2.10530 3 -3 2 -31 7.05397 3.21372 1 -2 3 31 9.24008 2.14995 3 3 -1 31 9.50283 2.10849 3 -3 1 -31 4.11848 2.71004 1 2 -3 -31 9.87526 3.41954 1 -1 3 31 7.14919 2.00453 3 -2 -1 31 9.53024 2.21859 3 3 -2 31 5.93478 1.97863 3 -3 3 31 -0.0257 1.1358 3 0 -3 -31 2.07429 2.61125 1 0 -3 31 1.00515 1.31180 3 3 0 31 -0.4985 1.3003 3 3 -3 31 0.49343 1.26925 3 -3 0 -31 4.50190 2.70865 1 3 -3 -31 -1.3110 2.0197 1 -3 0 31 0.42832 1.20513 3 0 3 31 -0.4380 1.1608 3 -1 -3 -31 1.12951 2.30576 1 1 -4 31 -0.8204 1.2191 3 3 1 31 1.37579 1.29415 3 3 1 31 3.27089 1.57153 4 -4 3 31 3.07583 1.58103 3 4 -3 -31 0.13295 2.32984 1 -4 1 31 -2.3689 0.9785 3 3 -4 31 0.41069 1.21473 3 1 3 31 0.62327 1.24394 3 -3 -1 -31 0.52446 2.25685 1 -2 -2 31 -0.7911 1.2358 3 2 -4 -31 0.24048 2.47361 1 4 -2 31 0.00397 1.11774 3 -4 2 -31 0.62819 2.43582 1 -2 4 31 -0.5456 1.2436 3 -1 -3 31 8.12837 2.08446 3 -3 4 31 9.86052 2.30994 3 1 -4 -31 8.94586 3.49261 1 4 -1 31 9.76080 2.22236 3 -1 4 31 9.98152 2.28878 3 -3 -1 31 7.46721 2.04189 3 -4 1 -31 5.57488 3.23358 1 4 -3 31 10.2321 2.2643 3 3 -4 -31 7.25465 3.39808 1 4 0 31 8.09471 2.13318 3 0 -4 31 7.67671 2.02962 3 0 -4 -31 8.09610 3.21021 1 -4 4 31 8.67473 2.22146 3 4 0 31 8.82295 2.19893 4 -4 0 -31 5.78923 3.13275 1 0 4 31 7.32252 2.08222 3 -4 0 31 7.89478 2.07532 3 4 -4 -31 7.61160 3.33698 1 4 -4 31 6.09424 1.89565 3 0 0 32 23.3996 3.2795 3 0 -1 32 10.0980 2.2870 3 0 -1 -32 7.22620 2.95772 1 -1 1 32 8.78695 2.16918 3 1 0 32 9.74878 2.25597 3 -1 0 -32 7.71164 3.21939 1 0 1 32 7.20690 2.17824 3 -1 0 32 10.3701 2.3570 3 1 -1 -32 8.15915 3.20405 1 1 -1 32 8.23150 2.18761 3 1 -2 32 21.6064 3.2144 3 1 1 32 18.2762 3.0100 3 -2 1 32 18.5411 2.9602 3 -1 -1 -32 11.9654 3.9617 1 -1 2 32 69.6467 5.7439 3 -2 1 -32 81.5479 7.8019 1 -1 -1 32 68.7987 5.6295 3 1 -2 -32 84.7977 8.1584 1 2 -1 32 76.2846 5.8251 3 0 -2 -32 -0.9818 2.3375 1 0 -2 32 2.12233 1.42220 3 -2 2 32 5.62936 1.88978 3 2 0 32 1.34253 1.57949 3 0 2 32 5.57154 1.84414 3 2 -2 -32 7.91690 3.02933 1 -2 0 32 3.00865 1.57836 3 -2 0 -32 2.77639 2.65900 1 2 -2 32 6.92794 1.95137 3 0 0 0 0.00 0.00 0Fastmolwidget-version-0.5.1/tests/test-data/p31c-finalcif.res000066400000000000000000000254661516714232100241120ustar00rootroot00000000000000 REM Solution 1 R1 0.081, Alpha = 0.0146 in P31c REM Flack x = -0.072 ( 0.041 ) from Parsons' quotients REM C19.667 N2.667 P4 TITL p-31c-neu in P-31c sad-final.res created by SHELXL-2018/3 at 13:22:37 on 27-Nov-2020 CELL 0.71073 12.5067 12.5067 24.5615 90.000 90.000 120.000 ZERR 2 0.0043 0.0043 0.0085 0.000 0.000 0.000 LATT -1 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM Y, X, 1/2+Z SYMM X-Y, -Y, 1/2+Z SYMM -X, -X+Y, 1/2+Z SFAC C H N P Cl UNIT 120 186 14 12 12 TEMP -173.000 OMIT 0 0 2 L.S. 10 BOND $H ACTA CONF EQIV $1 -y+1, x-y, z HTAB N1 Cl1_$1 EQIV $2 -x+y, -x+1, z HTAB C3 Cl1_$2 HTAB N1' Cl1_$1 HTAB N2 Cl2 EQIV $3 -x+y+1, -x+1, z HTAB C14 Cl2_$3 HTAB N2' Cl2 HTAB C14' Cl2_$3 LIST 4 FMAP 2 PLAN 10 WGHT 0.034600 0.643600 FVAR 0.22604 0.76060 0.85131 CL1 5 0.629304 0.639920 0.624939 11.00000 0.01547 0.01791 = 0.02428 -0.00077 -0.00018 0.00586 CL2 5 0.304944 0.322118 0.301971 11.00000 0.01480 0.01856 = 0.02708 0.00328 0.00049 0.00870 N3 3 0.333333 0.666667 0.451910 10.33333 0.03862 0.03862 = 0.08504 0.00000 0.00000 0.01931 C23 1 0.333333 0.666667 0.557386 10.33333 0.03397 0.03397 = 0.08925 0.00000 0.00000 0.01699 AFIX 137 H23A 2 0.402560 0.658112 0.570686 10.33333 -1.50000 H23B 2 0.255552 0.597440 0.570686 10.33333 -1.50000 H23C 2 0.341888 0.744448 0.570686 10.33333 -1.50000 AFIX 0 C24 1 0.333333 0.666667 0.498262 10.33333 0.02353 0.02353 = 0.08460 0.00000 0.00000 0.01176 REM ########## REM Molekuel 1 REM ########## P1 4 0.342245 0.295314 0.631261 11.00000 0.01034 0.01241 = 0.01613 -0.00002 0.00018 0.00416 SADI N1 P1 N1' P1 SIMU P1 > C3' RIGU P1 > C3' DELU P1 > C3' EADP C2 C2' EADP N1 N1' EADP C3 C3' DFIX 0.91 N1 H1 N1' H1' FLAT 0.1 P1 N1 C3 H1 FLAT 0.1 P1 N1' C3' H1' SADI H1 P1 H1' P1 SADI H1 N1 H1' N1' PART 1 N1 3 0.226168 0.154592 0.640737 31.00000 0.01037 0.01174 = 0.02530 0.00059 -0.00166 0.00434 H1 2 0.245559 0.097190 0.643749 31.00000 -1.30000 C1 1 0.000000 0.000000 0.700592 30.33333 0.01375 0.01375 = 0.01778 0.00000 0.00000 0.00687 AFIX 137 H1A 2 0.035329 -0.049579 0.713892 30.33333 -1.50000 H1B 2 -0.084908 -0.035329 0.713892 30.33333 -1.50000 H1C 2 0.049579 0.084908 0.713892 30.33333 -1.50000 AFIX 0 C2 1 0.000000 0.000000 0.638304 30.33333 0.00956 0.00956 = 0.01624 0.00000 0.00000 0.00478 C3 1 0.106350 0.120870 0.615617 31.00000 0.00816 0.01232 = 0.02294 0.00193 -0.00064 0.00357 AFIX 23 H3A 2 0.112075 0.112343 0.575809 31.00000 -1.20000 H3B 2 0.088006 0.188255 0.621908 31.00000 -1.20000 AFIX 0 PART 2 SAME N1 > C3 N1' 3 0.227651 0.152874 0.641752 -31.00000 0.01037 0.01174 = 0.02530 0.00059 -0.00166 0.00434 H1' 2 0.244711 0.096433 0.628573 -31.00000 -1.30000 C1' 1 0.000000 0.000000 0.583025 -30.33333 0.03700 0.03700 = 0.01206 0.00000 0.00000 0.01850 AFIX 137 H1D 2 0.011190 -0.067643 0.569725 -30.33333 -1.50000 H1E 2 0.067643 0.078833 0.569725 -30.33333 -1.50000 H1F 2 -0.078833 -0.011190 0.569725 -30.33333 -1.50000 AFIX 0 C2' 1 0.000000 0.000000 0.645232 -30.33333 0.00956 0.00956 = 0.01624 0.00000 0.00000 0.00478 C3' 1 0.107638 0.120394 0.666077 -31.00000 0.00816 0.01232 = 0.02294 0.00193 -0.00064 0.00357 AFIX 23 H3C 2 0.090192 0.188017 0.658720 -31.00000 -1.20000 H3D 2 0.113426 0.114312 0.706043 -31.00000 -1.20000 AFIX 0 PART 0 C4 1 0.306896 0.405024 0.659149 11.00000 0.01910 0.01443 = 0.02383 -0.00287 0.00182 0.00823 AFIX 137 H4A 2 0.233978 0.397942 0.640866 11.00000 -1.50000 H4B 2 0.377142 0.488402 0.653797 11.00000 -1.50000 H4C 2 0.290061 0.389267 0.698174 11.00000 -1.50000 AFIX 0 C5 1 0.470338 0.305628 0.667286 11.00000 0.01644 0.02213 = 0.02460 -0.00207 -0.00391 0.00888 AFIX 137 H5A 2 0.453207 0.298634 0.706456 11.00000 -1.50000 H5B 2 0.544081 0.385296 0.659565 11.00000 -1.50000 H5C 2 0.484349 0.238640 0.655700 11.00000 -1.50000 AFIX 0 C6 1 0.377381 0.323975 0.560310 11.00000 0.01620 0.01254 = 0.01793 -0.00086 0.00056 0.00393 C7 1 0.460214 0.294079 0.536081 11.00000 0.01889 0.02429 = 0.02161 0.00001 0.00120 0.01102 AFIX 43 H7 2 0.506221 0.268863 0.558026 11.00000 -1.20000 AFIX 0 C8 1 0.475278 0.301272 0.479750 11.00000 0.02231 0.02600 = 0.02566 -0.00030 0.00824 0.01146 AFIX 43 H8 2 0.532815 0.282417 0.463496 11.00000 -1.20000 AFIX 0 C9 1 0.407502 0.335454 0.447487 11.00000 0.02848 0.02242 = 0.01794 0.00118 0.00515 0.00634 AFIX 43 H9 2 0.417395 0.338858 0.409064 11.00000 -1.20000 AFIX 0 C10 1 0.324159 0.365163 0.471164 11.00000 0.02492 0.02501 = 0.02371 0.00156 -0.00257 0.01149 AFIX 43 H10 2 0.277546 0.389033 0.448884 11.00000 -1.20000 AFIX 0 C11 1 0.309481 0.359752 0.527452 11.00000 0.02373 0.02352 = 0.02148 -0.00014 0.00055 0.01314 AFIX 43 H11 2 0.253146 0.380437 0.543578 11.00000 -1.20000 AFIX 0 REM ########## REM Molekuel 2 REM ########## P2 4 0.637855 0.639076 0.312737 11.00000 0.01285 0.01096 = 0.01797 0.00072 -0.00012 0.00658 SADI N2 P2 N2' P2 SIMU P2 > C14' RIGU P2 > C14' DELU P2 > C14' EADP C13 C13' EADP N2 N2' DFIX 0.91 N2 H2 N2' H2' FLAT 0.1 P2 N2 C14 H2 FLAT 0.1 P2 N2' C14' H2' SADI H2 P2 H2' P2 SADI H2 N2 H2' N2' PART 1 N2 3 0.600712 0.494468 0.306608 21.00000 0.01167 0.01131 = 0.02622 -0.00018 -0.00111 0.00646 H2 2 0.523170 0.442284 0.300578 21.00000 -1.30000 C12 1 0.666667 0.333333 0.242845 20.33333 0.01899 0.01899 = 0.01475 0.00000 0.00000 0.00950 AFIX 137 H12A 2 0.601727 0.348768 0.229545 20.33333 -1.50000 H12B 2 0.651232 0.252959 0.229545 20.33333 -1.50000 H12C 2 0.747041 0.398273 0.229545 20.33333 -1.50000 AFIX 0 C13 1 0.666667 0.333333 0.305071 20.33333 0.00904 0.00904 = 0.01479 0.00000 0.00000 0.00452 C14 1 0.687009 0.456817 0.328298 21.00000 0.01317 0.01185 = 0.02052 -0.00180 -0.00223 0.00769 AFIX 23 H14A 2 0.678212 0.449661 0.368393 21.00000 -1.20000 H14B 2 0.772536 0.522335 0.320057 21.00000 -1.20000 AFIX 0 PART 2 SAME N2 > C14 N2' 3 0.600620 0.495312 0.299410 -21.00000 0.01167 0.01131 = 0.02622 -0.00018 -0.00111 0.00646 H2' 2 0.525485 0.440939 0.311332 -21.00000 -1.30000 C12' 1 0.666667 0.333333 0.361427 -20.33333 0.01782 0.01782 = 0.01774 0.00000 0.00000 0.00891 AFIX 137 H12D 2 0.590653 0.328855 0.374727 -20.33333 -1.50000 H12E 2 0.738202 0.409347 0.374727 -20.33333 -1.50000 H12F 2 0.671145 0.261798 0.374727 -20.33333 -1.50000 AFIX 0 C13' 1 0.666667 0.333333 0.299474 -20.33333 0.00904 0.00904 = 0.01479 0.00000 0.00000 0.00452 C14' 1 0.685820 0.456940 0.276943 -21.00000 0.01829 0.01350 = 0.01568 0.00035 0.00365 0.01003 AFIX 23 H14C 2 0.771645 0.522356 0.284750 -21.00000 -1.20000 H14D 2 0.675823 0.450042 0.236889 -21.00000 -1.20000 AFIX 0 PART 0 C15 1 0.502782 0.648424 0.299795 11.00000 0.01803 0.01662 = 0.03459 0.00040 -0.00407 0.01187 AFIX 137 H15A 2 0.472606 0.618016 0.262997 11.00000 -1.50000 H15B 2 0.522464 0.734512 0.302847 11.00000 -1.50000 H15C 2 0.438884 0.597894 0.326412 11.00000 -1.50000 AFIX 0 C16 1 0.755524 0.735947 0.266552 11.00000 0.02210 0.01481 = 0.02134 0.00372 0.00485 0.00765 AFIX 137 H16A 2 0.831253 0.734132 0.274832 11.00000 -1.50000 H16B 2 0.771257 0.820681 0.269993 11.00000 -1.50000 H16C 2 0.729166 0.706624 0.229279 11.00000 -1.50000 AFIX 0 C17 1 0.688943 0.691499 0.381021 11.00000 0.02026 0.01527 = 0.01555 -0.00069 -0.00129 0.00955 C18 1 0.811738 0.775621 0.393433 11.00000 0.01703 0.01823 = 0.02741 -0.00005 -0.00088 0.00679 AFIX 43 H18 2 0.871212 0.811836 0.365196 11.00000 -1.20000 AFIX 0 C19 1 0.846492 0.806142 0.447733 11.00000 0.02643 0.01958 = 0.03276 -0.00581 -0.00927 0.01051 AFIX 43 H19 2 0.929918 0.863860 0.456460 11.00000 -1.20000 AFIX 0 C20 1 0.760223 0.752876 0.488907 11.00000 0.03961 0.02466 = 0.02434 -0.00554 -0.00732 0.02133 AFIX 43 H20 2 0.784688 0.774317 0.525753 11.00000 -1.20000 AFIX 0 C21 1 0.638201 0.668339 0.476724 11.00000 0.03530 0.03071 = 0.02123 0.00233 0.00582 0.01795 AFIX 43 H21 2 0.579361 0.630997 0.505123 11.00000 -1.20000 AFIX 0 C22 1 0.602760 0.638782 0.423090 11.00000 0.02067 0.02079 = 0.02371 0.00036 0.00306 0.00716 AFIX 43 H22 2 0.518885 0.581996 0.414675 11.00000 -1.20000 AFIX 0 HKLF 4 REM p-31c-neu in P-31c REM wR2 = 0.072695, GooF = S = 1.04370, Restrained GooF = 1.02151 for all data REM R1 = 0.030815 for 4999 Fo > 4sig(Fo) and 0.034320 for all 5352 data REM 287 parameters refined using 357 restraints END WGHT 0.0348 0.6275 REM Highest difference peak 0.224, deepest hole -0.252, 1-sigma level 0.053 Q1 1 0.4074 0.2995 0.6530 11.00000 0.05 0.22 Q2 1 0.6988 0.6930 0.2844 11.00000 0.05 0.22 Q3 1 0.6040 0.5504 0.3254 11.00000 0.05 0.22 Q4 1 0.6767 0.6688 0.3478 11.00000 0.05 0.22 Q5 1 0.3606 0.3175 0.5940 11.00000 0.05 0.20 Q6 1 0.8270 0.7612 0.4237 11.00000 0.05 0.20 Q7 1 0.7511 0.7472 0.3914 11.00000 0.05 0.20 Q8 1 0.3555 0.3622 0.5501 11.00000 0.05 0.19 Q9 1 0.4417 0.3350 0.5451 11.00000 0.05 0.18 Q10 1 0.8178 0.8151 0.4169 11.00000 0.05 0.18Fastmolwidget-version-0.5.1/tests/test-data/p31c.cif000066400000000000000000045253121516714232100223100ustar00rootroot00000000000000 data_sad-final _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C60 H93 Cl6 N7 P6' _chemical_formula_weight 1310.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system trigonal _space_group_IT_number 159 _space_group_name_H-M_alt 'P 3 1 c' _space_group_name_Hall 'P 3 -2c' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, z+1/2' _cell_length_a 12.507(4) _cell_length_b 12.507(4) _cell_length_c 24.561(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3327(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.309 _exptl_crystal_F_000 1388 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_absorpt_coefficient_mu 0.446 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 34536 _diffrn_reflns_av_unetI/netI 0.0390 _diffrn_reflns_av_R_equivalents 0.0592 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.658 _diffrn_reflns_theta_max 27.885 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 5352 _reflns_number_gt 4999 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.994 _reflns_Friedel_fraction_max 0.999 _reflns_Friedel_fraction_full 0.999 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.6436P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 2300 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.01(3) _chemical_absolute_configuration ? _refine_ls_number_reflns 5352 _refine_ls_number_parameters 287 _refine_ls_number_restraints 357 _refine_ls_R_factor_all 0.0343 _refine_ls_R_factor_gt 0.0308 _refine_ls_wR_factor_ref 0.0727 _refine_ls_wR_factor_gt 0.0705 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.62930(6) 0.63992(6) 0.62494(3) 0.02032(16) Uani 1 1 d . . . . . Cl2 Cl 0.30494(6) 0.32212(6) 0.30197(3) 0.01998(15) Uani 1 1 d . . . . . N3 N 0.333333 0.666667 0.4519(3) 0.0541(17) Uani 1 3 d S T P . . C23 C 0.333333 0.666667 0.5574(3) 0.052(2) Uani 1 3 d S T P . . H23A H 0.402560 0.658112 0.570686 0.079 Uiso 0.3333 1 calc R U P . . H23B H 0.255552 0.597440 0.570686 0.079 Uiso 0.3333 1 calc R U P . . H23C H 0.341888 0.744448 0.570686 0.079 Uiso 0.3333 1 calc R U P . . C24 C 0.333333 0.666667 0.4983(4) 0.0439(17) Uani 1 3 d S T P . . P1 P 0.34224(6) 0.29531(6) 0.63126(3) 0.01364(14) Uani 1 1 d D U . . . N1 N 0.2262(5) 0.1546(6) 0.6407(6) 0.0163(5) Uani 0.851(5) 1 d D U P A 1 H1 H 0.246(3) 0.097(2) 0.6437(15) 0.021 Uiso 0.851(5) 1 d D U P A 1 C1 C 0.000000 0.000000 0.7006(2) 0.0151(11) Uani 0.851(5) 3 d DS TU P A 1 H1A H 0.035329 -0.049579 0.713892 0.023 Uiso 0.2838(17) 1 calc R U P A 1 H1B H -0.084908 -0.035329 0.713892 0.023 Uiso 0.2838(17) 1 calc R U P A 1 H1C H 0.049579 0.084908 0.713892 0.023 Uiso 0.2838(17) 1 calc R U P A 1 C2 C 0.000000 0.000000 0.6383(3) 0.0118(11) Uani 0.851(5) 3 d DS TU P A 1 C3 C 0.1064(3) 0.1209(3) 0.61562(13) 0.0152(6) Uani 0.851(5) 1 d D U P A 1 H3A H 0.112075 0.112343 0.575809 0.018 Uiso 0.851(5) 1 calc R U P A 1 H3B H 0.088006 0.188255 0.621908 0.018 Uiso 0.851(5) 1 calc R U P A 1 N1' N 0.228(3) 0.153(3) 0.642(4) 0.0163(5) Uani 0.149(5) 1 d D U P A 2 H1' H 0.245(9) 0.096(3) 0.629(7) 0.021 Uiso 0.149(5) 1 d D U P A 2 C1' C 0.000000 0.000000 0.5830(12) 0.029(8) Uani 0.149(5) 3 d DS TU P A 2 H1D H 0.011190 -0.067643 0.569725 0.043 Uiso 0.0496(17) 1 calc R U P A 2 H1E H 0.067643 0.078833 0.569725 0.043 Uiso 0.0496(17) 1 calc R U P A 2 H1F H -0.078833 -0.011190 0.569725 0.043 Uiso 0.0496(17) 1 calc R U P A 2 C2' C 0.000000 0.000000 0.6452(17) 0.0118(11) Uani 0.149(5) 3 d DS TU P A 2 C3' C 0.1076(14) 0.1204(15) 0.6661(7) 0.0152(6) Uani 0.149(5) 1 d D U P A 2 H3C H 0.090192 0.188017 0.658720 0.018 Uiso 0.149(5) 1 calc R U P A 2 H3D H 0.113426 0.114312 0.706043 0.018 Uiso 0.149(5) 1 calc R U P A 2 C4 C 0.3069(3) 0.4050(3) 0.65915(11) 0.0192(5) Uani 1 1 d . . . . . H4A H 0.233978 0.397942 0.640866 0.029 Uiso 1 1 calc R U . . . H4B H 0.377142 0.488402 0.653797 0.029 Uiso 1 1 calc R U . . . H4C H 0.290061 0.389267 0.698174 0.029 Uiso 1 1 calc R U . . . C5 C 0.4703(3) 0.3056(3) 0.66729(12) 0.0214(6) Uani 1 1 d . . . . . H5A H 0.453207 0.298634 0.706456 0.032 Uiso 1 1 calc R U . . . H5B H 0.544081 0.385296 0.659565 0.032 Uiso 1 1 calc R U . . . H5C H 0.484349 0.238640 0.655700 0.032 Uiso 1 1 calc R U . . . C6 C 0.3774(3) 0.3240(2) 0.56031(11) 0.0170(5) Uani 1 1 d . . . . . C7 C 0.4602(3) 0.2941(3) 0.53608(12) 0.0215(6) Uani 1 1 d . . . . . H7 H 0.506221 0.268863 0.558026 0.026 Uiso 1 1 calc R U . . . C8 C 0.4753(3) 0.3013(3) 0.47975(12) 0.0249(6) Uani 1 1 d . . . . . H8 H 0.532815 0.282417 0.463496 0.030 Uiso 1 1 calc R U . . . C9 C 0.4075(3) 0.3355(3) 0.44749(12) 0.0258(6) Uani 1 1 d . . . . . H9 H 0.417395 0.338858 0.409064 0.031 Uiso 1 1 calc R U . . . C10 C 0.3242(3) 0.3652(3) 0.47116(13) 0.0250(6) Uani 1 1 d . . . . . H10 H 0.277546 0.389033 0.448884 0.030 Uiso 1 1 calc R U . . . C11 C 0.3095(3) 0.3598(3) 0.52745(12) 0.0223(6) Uani 1 1 d . . . . . H11 H 0.253146 0.380437 0.543578 0.027 Uiso 1 1 calc R U . . . P2 P 0.63785(6) 0.63908(6) 0.31274(3) 0.01365(15) Uani 1 1 d D U . . . N2 N 0.6007(9) 0.4945(7) 0.3066(6) 0.0161(15) Uani 0.761(6) 1 d D U P B 1 H2 H 0.523(2) 0.442(3) 0.3006(17) 0.021 Uiso 0.761(6) 1 d D U P B 1 C12 C 0.666667 0.333333 0.2428(2) 0.0176(13) Uani 0.761(6) 3 d DS TU P B 1 H12A H 0.601727 0.348768 0.229545 0.026 Uiso 0.254(2) 1 calc R U P B 1 H12B H 0.651232 0.252959 0.229545 0.026 Uiso 0.254(2) 1 calc R U P B 1 H12C H 0.747041 0.398273 0.229545 0.026 Uiso 0.254(2) 1 calc R U P B 1 C13 C 0.666667 0.333333 0.3051(5) 0.0110(12) Uani 0.761(6) 3 d DS TU P B 1 C14 C 0.6870(3) 0.4568(3) 0.32830(14) 0.0145(8) Uani 0.761(6) 1 d D U P B 1 H14A H 0.678212 0.449661 0.368393 0.017 Uiso 0.761(6) 1 calc R U P B 1 H14B H 0.772536 0.522335 0.320057 0.017 Uiso 0.761(6) 1 calc R U P B 1 N2' N 0.601(3) 0.495(2) 0.299(2) 0.0161(15) Uani 0.239(6) 1 d D U P B 2 H2' H 0.525(5) 0.441(3) 0.311(4) 0.021 Uiso 0.239(6) 1 d D U P B 2 C12' C 0.666667 0.333333 0.3614(7) 0.018(4) Uani 0.239(6) 3 d DS TU P B 2 H12D H 0.590653 0.328855 0.374727 0.027 Uiso 0.080(2) 1 calc R U P B 2 H12E H 0.738202 0.409347 0.374727 0.027 Uiso 0.080(2) 1 calc R U P B 2 H12F H 0.671145 0.261798 0.374727 0.027 Uiso 0.080(2) 1 calc R U P B 2 C13' C 0.666667 0.333333 0.2995(17) 0.0110(12) Uani 0.239(6) 3 d DS TU P B 2 C14' C 0.6858(10) 0.4569(10) 0.2769(4) 0.015(2) Uani 0.239(6) 1 d D U P B 2 H14C H 0.771645 0.522356 0.284750 0.018 Uiso 0.239(6) 1 calc R U P B 2 H14D H 0.675823 0.450042 0.236889 0.018 Uiso 0.239(6) 1 calc R U P B 2 C15 C 0.5028(3) 0.6484(3) 0.29979(13) 0.0217(6) Uani 1 1 d . . . . . H15A H 0.472606 0.618016 0.262997 0.032 Uiso 1 1 calc R U . . . H15B H 0.522464 0.734512 0.302847 0.032 Uiso 1 1 calc R U . . . H15C H 0.438884 0.597894 0.326412 0.032 Uiso 1 1 calc R U . . . C16 C 0.7555(3) 0.7359(3) 0.26655(12) 0.0201(6) Uani 1 1 d . . . . . H16A H 0.831253 0.734132 0.274832 0.030 Uiso 1 1 calc R U . . . H16B H 0.771257 0.820681 0.269993 0.030 Uiso 1 1 calc R U . . . H16C H 0.729166 0.706624 0.229279 0.030 Uiso 1 1 calc R U . . . C17 C 0.6889(3) 0.6915(2) 0.38102(10) 0.0167(6) Uani 1 1 d . . . . . C18 C 0.8117(3) 0.7756(3) 0.39343(12) 0.0218(6) Uani 1 1 d . . . . . H18 H 0.871212 0.811836 0.365196 0.026 Uiso 1 1 calc R U . . . C19 C 0.8465(3) 0.8061(3) 0.44773(13) 0.0267(6) Uani 1 1 d . . . . . H19 H 0.929918 0.863860 0.456460 0.032 Uiso 1 1 calc R U . . . C20 C 0.7602(3) 0.7529(3) 0.48891(14) 0.0272(7) Uani 1 1 d . . . . . H20 H 0.784688 0.774317 0.525753 0.033 Uiso 1 1 calc R U . . . C21 C 0.6382(3) 0.6683(3) 0.47672(13) 0.0284(7) Uani 1 1 d . . . . . H21 H 0.579361 0.630997 0.505123 0.034 Uiso 1 1 calc R U . . . C22 C 0.6028(3) 0.6388(3) 0.42309(12) 0.0231(6) Uani 1 1 d . . . . . H22 H 0.518885 0.581996 0.414675 0.028 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0155(3) 0.0179(3) 0.0243(3) -0.0008(3) -0.0002(3) 0.0059(3) Cl2 0.0148(3) 0.0186(3) 0.0271(4) 0.0033(3) 0.0005(3) 0.0087(3) N3 0.039(2) 0.039(2) 0.085(5) 0.000 0.000 0.0193(11) C23 0.034(2) 0.034(2) 0.089(6) 0.000 0.000 0.0170(11) C24 0.024(2) 0.024(2) 0.085(6) 0.000 0.000 0.0118(10) P1 0.0103(3) 0.0124(3) 0.0161(3) 0.0000(2) 0.0002(2) 0.0042(3) N1 0.0104(10) 0.0117(11) 0.0253(12) 0.0006(9) -0.0017(9) 0.0043(9) C1 0.0137(16) 0.0137(16) 0.018(2) 0.000 0.000 0.0069(8) C2 0.0096(13) 0.0096(13) 0.016(3) 0.000 0.000 0.0048(6) C3 0.0082(13) 0.0123(14) 0.0229(15) 0.0019(11) -0.0006(11) 0.0036(12) N1' 0.0104(10) 0.0117(11) 0.0253(12) 0.0006(9) -0.0017(9) 0.0043(9) C1' 0.037(12) 0.037(12) 0.012(7) 0.000 0.000 0.019(6) C2' 0.0096(13) 0.0096(13) 0.016(3) 0.000 0.000 0.0048(6) C3' 0.0082(13) 0.0123(14) 0.0229(15) 0.0019(11) -0.0006(11) 0.0036(12) C4 0.0191(13) 0.0144(13) 0.0238(14) -0.0029(10) 0.0018(10) 0.0082(11) C5 0.0164(13) 0.0221(14) 0.0246(14) -0.0021(11) -0.0039(11) 0.0089(12) C6 0.0162(13) 0.0125(12) 0.0179(13) -0.0009(10) 0.0006(10) 0.0039(10) C7 0.0189(13) 0.0243(14) 0.0216(14) 0.0000(11) 0.0012(10) 0.0110(12) C8 0.0223(15) 0.0260(15) 0.0257(15) -0.0003(11) 0.0082(11) 0.0115(13) C9 0.0285(16) 0.0224(15) 0.0179(13) 0.0012(11) 0.0052(12) 0.0063(13) C10 0.0249(16) 0.0250(16) 0.0237(16) 0.0016(11) -0.0026(12) 0.0115(14) C11 0.0237(15) 0.0235(15) 0.0215(14) -0.0001(11) 0.0005(11) 0.0131(12) P2 0.0128(3) 0.0110(3) 0.0180(3) 0.0007(3) -0.0001(3) 0.0066(3) N2 0.0117(11) 0.0113(11) 0.026(4) -0.0002(15) -0.0011(17) 0.0065(9) C12 0.0190(19) 0.0190(19) 0.015(3) 0.000 0.000 0.0095(10) C13 0.0090(12) 0.0090(12) 0.015(3) 0.000 0.000 0.0045(6) C14 0.0132(16) 0.0119(16) 0.0205(17) -0.0018(12) -0.0022(12) 0.0077(13) N2' 0.0117(11) 0.0113(11) 0.026(4) -0.0002(15) -0.0011(17) 0.0065(9) C12' 0.018(6) 0.018(6) 0.018(6) 0.000 0.000 0.009(3) C13' 0.0090(12) 0.0090(12) 0.015(3) 0.000 0.000 0.0045(6) C14' 0.018(5) 0.013(5) 0.016(5) 0.000(4) 0.004(4) 0.010(4) C15 0.0180(13) 0.0166(13) 0.0346(15) 0.0004(11) -0.0041(11) 0.0119(11) C16 0.0221(14) 0.0148(13) 0.0213(13) 0.0037(10) 0.0049(11) 0.0076(12) C17 0.0203(14) 0.0153(13) 0.0156(14) -0.0007(10) -0.0013(10) 0.0095(12) C18 0.0170(14) 0.0182(14) 0.0274(14) 0.0000(11) -0.0009(11) 0.0068(12) C19 0.0264(16) 0.0196(15) 0.0328(16) -0.0058(12) -0.0093(13) 0.0105(13) C20 0.0396(18) 0.0247(16) 0.0243(14) -0.0055(12) -0.0073(13) 0.0213(14) C21 0.0353(18) 0.0307(17) 0.0212(16) 0.0023(13) 0.0058(12) 0.0180(15) C22 0.0207(14) 0.0208(14) 0.0237(15) 0.0004(11) 0.0031(11) 0.0072(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N3 C24 1.138(10) . ? C23 C24 1.452(12) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? P1 N1 1.644(5) . ? P1 N1' 1.66(2) . ? P1 C4 1.776(3) . ? P1 C5 1.777(3) . ? P1 C6 1.789(3) . ? N1 C3 1.474(11) . ? N1 H1 0.87(2) . ? C1 C2 1.530(10) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.534(4) . ? C2 C3 1.534(4) 2 ? C2 C3 1.534(4) 3 ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C3 H1D 1.24(10) 2 ? N1' C3' 1.47(3) . ? N1' H1' 0.89(2) . ? C1' C2' 1.53(3) . ? C1' H1D 0.9800 . ? C1' H1E 0.9800 . ? C1' H1F 0.9800 . ? C2' C3' 1.521(18) 2 ? C2' C3' 1.521(18) 3 ? C2' C3' 1.521(18) . ? C3' H3C 0.9900 . ? C3' H3D 0.9900 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C11 1.397(4) . ? C6 C7 1.398(4) . ? C7 C8 1.393(4) . ? C7 H7 0.9500 . ? C8 C9 1.375(4) . ? C8 H8 0.9500 . ? C9 C10 1.396(5) . ? C9 H9 0.9500 . ? C10 C11 1.392(4) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? P2 N2 1.634(7) . ? P2 N2' 1.65(2) . ? P2 C16 1.771(3) . ? P2 C15 1.779(3) . ? P2 C17 1.798(3) . ? N2 C14 1.476(10) . ? N2 H2 0.87(2) . ? C12 C13 1.528(15) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.543(6) . ? C13 C14 1.544(6) 3_665 ? C13 C14 1.544(6) 2_655 ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C14 H12D 1.56(5) 3_665 ? N2' C14' 1.48(2) . ? N2' H2' 0.89(2) . ? C12' C13' 1.52(4) . ? C12' H12D 0.9800 . ? C12' H12E 0.9800 . ? C12' H12F 0.9800 . ? C13' C14' 1.544(17) 3_665 ? C13' C14' 1.544(17) 2_655 ? C13' C14' 1.544(17) . ? C14' H14C 0.9900 . ? C14' H14D 0.9900 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.394(4) . ? C17 C22 1.398(4) . ? C18 C19 1.396(4) . ? C18 H18 0.9500 . ? C19 C20 1.383(5) . ? C19 H19 0.9500 . ? C20 C21 1.387(5) . ? C20 H20 0.9500 . ? C21 C22 1.380(4) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C24 C23 H23A 109.5 . . ? C24 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C24 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N3 C24 C23 180.0 . . ? N1 P1 C4 110.2(3) . . ? N1' P1 C4 110.8(16) . . ? N1 P1 C5 106.8(5) . . ? N1' P1 C5 105(2) . . ? C4 P1 C5 108.39(14) . . ? N1 P1 C6 110.4(5) . . ? N1' P1 C6 111(3) . . ? C4 P1 C6 110.61(13) . . ? C5 P1 C6 110.38(14) . . ? C3 N1 P1 118.3(7) . . ? C3 N1 H1 118(2) . . ? P1 N1 H1 116(2) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C1 C2 C3 111.3(3) . . ? C1 C2 C3 111.3(3) . 2 ? C3 C2 C3 107.6(3) . 2 ? C1 C2 C3 111.3(3) . 3 ? C3 C2 C3 107.6(3) . 3 ? C3 C2 C3 107.6(3) 2 3 ? N1 C3 C2 112.7(5) . . ? N1 C3 H3A 109.0 . . ? C2 C3 H3A 109.0 . . ? N1 C3 H3B 109.0 . . ? C2 C3 H3B 109.0 . . ? H3A C3 H3B 107.8 . . ? N1 C3 H1D 129.0(15) . 2 ? C2 C3 H1D 87(10) . 2 ? H3A C3 H1D 24.1 . 2 ? H3B C3 H1D 107.2 . 2 ? C3' N1' P1 125(3) . . ? C3' N1' H1' 123(6) . . ? P1 N1' H1' 112(4) . . ? C2' C1' H1D 109.5 . . ? C2' C1' H1E 109.5 . . ? H1D C1' H1E 109.5 . . ? C2' C1' H1F 109.5 . . ? H1D C1' H1F 109.5 . . ? H1E C1' H1F 109.5 . . ? C3' C2' C3' 109.3(16) 2 . ? C3' C2' C3' 109.3(16) 3 . ? C3' C2' C1' 109.7(16) 2 . ? C3' C2' C1' 109.7(16) 3 . ? C3' C2' C1' 109.7(16) . . ? N1' C3' C2' 114(3) . . ? N1' C3' H3C 108.7 . . ? C2' C3' H3C 108.7 . . ? N1' C3' H3D 108.7 . . ? C2' C3' H3D 108.7 . . ? H3C C3' H3D 107.6 . . ? N1' C3' H1A 139(4) . 2 ? C2' C3' H1A 84(2) . 2 ? H3C C3' H1A 97.4 . 2 ? H3D C3' H1A 31.8 . 2 ? P1 C4 H4A 109.5 . . ? P1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? P1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? P1 C5 H5A 109.5 . . ? P1 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? P1 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C11 C6 C7 119.3(3) . . ? C11 C6 P1 119.9(2) . . ? C7 C6 P1 120.1(2) . . ? C8 C7 C6 120.0(3) . . ? C8 C7 H7 120.0 . . ? C6 C7 H7 120.0 . . ? C9 C8 C7 120.5(3) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C8 C9 C10 120.1(3) . . ? C8 C9 H9 120.0 . . ? C10 C9 H9 120.0 . . ? C11 C10 C9 119.9(3) . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C11 C6 120.2(3) . . ? C10 C11 H11 119.9 . . ? C6 C11 H11 119.9 . . ? N2 P2 C16 112.2(4) . . ? N2' P2 C16 107.7(15) . . ? N2 P2 C15 107.6(4) . . ? N2' P2 C15 106.0(12) . . ? C16 P2 C15 109.39(14) . . ? N2 P2 C17 110.0(5) . . ? N2' P2 C17 116.0(18) . . ? C16 P2 C17 109.01(14) . . ? C15 P2 C17 108.58(14) . . ? C14 N2 P2 118.1(7) . . ? C14 N2 H2 123(3) . . ? P2 N2 H2 116(2) . . ? C13 C12 H12A 109.5 . . ? C13 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C13 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C12 C13 C14 111.7(5) . . ? C12 C13 C14 111.7(5) . 3_665 ? C14 C13 C14 107.2(5) . 3_665 ? C12 C13 C14 111.7(5) . 2_655 ? C14 C13 C14 107.2(5) . 2_655 ? C14 C13 C14 107.2(5) 3_665 2_655 ? N2 C14 C13 113.9(5) . . ? N2 C14 H14A 108.8 . . ? C13 C14 H14A 108.8 . . ? N2 C14 H14B 108.8 . . ? C13 C14 H14B 108.8 . . ? H14A C14 H14B 107.7 . . ? N2 C14 H12D 153(3) . 3_665 ? C13 C14 H12D 77.5(15) . 3_665 ? H14A C14 H12D 44.6 . 3_665 ? H14B C14 H12D 89.2 . 3_665 ? C14' N2' P2 125(2) . . ? C14' N2' H2' 122(5) . . ? P2 N2' H2' 112(4) . . ? C13' C12' H12D 109.5 . . ? C13' C12' H12E 109.5 . . ? H12D C12' H12E 109.5 . . ? C13' C12' H12F 109.5 . . ? H12D C12' H12F 109.5 . . ? H12E C12' H12F 109.5 . . ? C12' C13' C14' 111.0(15) . 3_665 ? C12' C13' C14' 111.0(15) . 2_655 ? C14' C13' C14' 107.9(16) 3_665 2_655 ? C12' C13' C14' 111.0(15) . . ? C14' C13' C14' 107.9(16) 3_665 . ? C14' C13' C14' 107.9(16) 2_655 . ? N2' C14' C13' 114.6(18) . . ? N2' C14' H14C 108.6 . . ? C13' C14' H14C 108.6 . . ? N2' C14' H14D 108.6 . . ? C13' C14' H14D 108.6 . . ? H14C C14' H14D 107.6 . . ? P2 C15 H15A 109.5 . . ? P2 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? P2 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? P2 C16 H16A 109.5 . . ? P2 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? P2 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 C22 119.5(3) . . ? C18 C17 P2 122.4(2) . . ? C22 C17 P2 117.9(2) . . ? C17 C18 C19 119.4(3) . . ? C17 C18 H18 120.3 . . ? C19 C18 H18 120.3 . . ? C20 C19 C18 120.4(3) . . ? C20 C19 H19 119.8 . . ? C18 C19 H19 119.8 . . ? C19 C20 C21 120.4(3) . . ? C19 C20 H20 119.8 . . ? C21 C20 H20 119.8 . . ? C22 C21 C20 119.6(3) . . ? C22 C21 H21 120.2 . . ? C20 C21 H21 120.2 . . ? C21 C22 C17 120.7(3) . . ? C21 C22 H22 119.6 . . ? C17 C22 H22 119.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 P1 N1 C3 61.7(10) . . . . ? C5 P1 N1 C3 179.2(7) . . . . ? C6 P1 N1 C3 -60.7(8) . . . . ? P1 N1 C3 C2 -166.4(6) . . . . ? C1 C2 C3 N1 49.4(5) . . . . ? C3 C2 C3 N1 171.6(5) 2 . . . ? C3 C2 C3 N1 -72.7(7) 3 . . . ? C4 P1 N1' C3' 5(7) . . . . ? C5 P1 N1' C3' 122(6) . . . . ? C6 P1 N1' C3' -118(6) . . . . ? P1 N1' C3' C2' 149(5) . . . . ? C3' C2' C3' N1' -171(4) 2 . . . ? C3' C2' C3' N1' 70(4) 3 . . . ? C1' C2' C3' N1' -51(3) . . . . ? N1 P1 C6 C11 82.8(4) . . . . ? N1' P1 C6 C11 84.1(18) . . . . ? C4 P1 C6 C11 -39.5(3) . . . . ? C5 P1 C6 C11 -159.4(2) . . . . ? N1 P1 C6 C7 -88.2(4) . . . . ? N1' P1 C6 C7 -86.9(18) . . . . ? C4 P1 C6 C7 149.6(2) . . . . ? C5 P1 C6 C7 29.6(3) . . . . ? C11 C6 C7 C8 0.6(4) . . . . ? P1 C6 C7 C8 171.6(2) . . . . ? C6 C7 C8 C9 -1.2(4) . . . . ? C7 C8 C9 C10 1.0(5) . . . . ? C8 C9 C10 C11 -0.2(5) . . . . ? C9 C10 C11 C6 -0.4(5) . . . . ? C7 C6 C11 C10 0.2(4) . . . . ? P1 C6 C11 C10 -170.9(2) . . . . ? C16 P2 N2 C14 74.5(9) . . . . ? C15 P2 N2 C14 -165.2(7) . . . . ? C17 P2 N2 C14 -47.0(9) . . . . ? P2 N2 C14 C13 -161.4(7) . . . . ? C12 C13 C14 N2 53.1(6) . . . . ? C14 C13 C14 N2 175.7(7) 3_665 . . . ? C14 C13 C14 N2 -69.6(9) 2_655 . . . ? C16 P2 N2' C14' 30(4) . . . . ? C15 P2 N2' C14' 147(3) . . . . ? C17 P2 N2' C14' -93(4) . . . . ? P2 N2' C14' C13' 144(3) . . . . ? C12' C13' C14' N2' -52(2) . . . . ? C14' C13' C14' N2' -174(2) 3_665 . . . ? C14' C13' C14' N2' 70(3) 2_655 . . . ? N2 P2 C17 C18 109.8(4) . . . . ? N2' P2 C17 C18 108.1(13) . . . . ? C16 P2 C17 C18 -13.6(3) . . . . ? C15 P2 C17 C18 -132.7(2) . . . . ? N2 P2 C17 C22 -65.9(4) . . . . ? N2' P2 C17 C22 -67.6(13) . . . . ? C16 P2 C17 C22 170.8(2) . . . . ? C15 P2 C17 C22 51.7(3) . . . . ? C22 C17 C18 C19 -0.2(4) . . . . ? P2 C17 C18 C19 -175.8(2) . . . . ? C17 C18 C19 C20 0.4(4) . . . . ? C18 C19 C20 C21 0.1(4) . . . . ? C19 C20 C21 C22 -0.9(5) . . . . ? C20 C21 C22 C17 1.1(5) . . . . ? C18 C17 C22 C21 -0.6(4) . . . . ? P2 C17 C22 C21 175.2(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1^a H1^a Cl1 0.87(2) 2.45(2) 3.269(8) 157(3) 2_655 yes C3^a H3B^a Cl1 0.99 2.89 3.872(3) 170.9 3_565 yes N1'^b H1'^b Cl1 0.89(2) 2.41(8) 3.24(4) 154(10) 2_655 yes N2^a H2^a Cl2 0.87(2) 2.37(2) 3.220(10) 167(3) . yes C14^a H14B^a Cl2 0.99 2.76 3.747(4) 175.6 3_665 yes N2'^b H2'^b Cl2 0.89(2) 2.40(6) 3.22(3) 153(7) . yes C14'^b H14C^b Cl2 0.99 2.76 3.752(11) 175.7 3_665 yes _refine_diff_density_max 0.224 _refine_diff_density_min -0.252 _refine_diff_density_rms 0.053 _shelx_res_file ; REM Solution 1 R1 0.081, Alpha = 0.0146 in P31c REM Flack x = -0.072 ( 0.041 ) from Parsons' quotients REM C19.667 N2.667 P4 TITL p-31c-neu in P-31c sad-final.res created by SHELXL-2018/3 at 13:22:37 on 27-Nov-2020 CELL 0.71073 12.5067 12.5067 24.5615 90.000 90.000 120.000 ZERR 2 0.0043 0.0043 0.0085 0.000 0.000 0.000 LATT -1 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM Y, X, 1/2+Z SYMM X-Y, -Y, 1/2+Z SYMM -X, -X+Y, 1/2+Z SFAC C H N P Cl UNIT 120 186 14 12 12 TEMP -173.000 OMIT 0 0 2 L.S. 10 BOND $H ACTA CONF EQIV $1 -y+1, x-y, z HTAB N1 Cl1_$1 EQIV $2 -x+y, -x+1, z HTAB C3 Cl1_$2 HTAB N1' Cl1_$1 HTAB N2 Cl2 EQIV $3 -x+y+1, -x+1, z HTAB C14 Cl2_$3 HTAB N2' Cl2 HTAB C14' Cl2_$3 LIST 4 FMAP 2 PLAN 10 WGHT 0.034600 0.643600 FVAR 0.22604 0.76060 0.85131 CL1 5 0.629304 0.639920 0.624939 11.00000 0.01547 0.01791 = 0.02428 -0.00077 -0.00018 0.00586 CL2 5 0.304944 0.322118 0.301971 11.00000 0.01480 0.01856 = 0.02708 0.00328 0.00049 0.00870 N3 3 0.333333 0.666667 0.451910 10.33333 0.03862 0.03862 = 0.08504 0.00000 0.00000 0.01931 C23 1 0.333333 0.666667 0.557386 10.33333 0.03397 0.03397 = 0.08925 0.00000 0.00000 0.01699 AFIX 137 H23A 2 0.402560 0.658112 0.570686 10.33333 -1.50000 H23B 2 0.255552 0.597440 0.570686 10.33333 -1.50000 H23C 2 0.341888 0.744448 0.570686 10.33333 -1.50000 AFIX 0 C24 1 0.333333 0.666667 0.498262 10.33333 0.02353 0.02353 = 0.08460 0.00000 0.00000 0.01176 REM ########## REM Molekuel 1 REM ########## P1 4 0.342245 0.295314 0.631261 11.00000 0.01034 0.01241 = 0.01613 -0.00002 0.00018 0.00416 SADI N1 P1 N1' P1 SIMU P1 > C3' RIGU P1 > C3' DELU P1 > C3' EADP C2 C2' EADP N1 N1' EADP C3 C3' DFIX 0.91 N1 H1 N1' H1' FLAT 0.1 P1 N1 C3 H1 FLAT 0.1 P1 N1' C3' H1' SADI H1 P1 H1' P1 SADI H1 N1 H1' N1' PART 1 N1 3 0.226168 0.154592 0.640737 31.00000 0.01037 0.01174 = 0.02530 0.00059 -0.00166 0.00434 H1 2 0.245559 0.097190 0.643749 31.00000 -1.30000 C1 1 0.000000 0.000000 0.700592 30.33333 0.01375 0.01375 = 0.01778 0.00000 0.00000 0.00687 AFIX 137 H1A 2 0.035329 -0.049579 0.713892 30.33333 -1.50000 H1B 2 -0.084908 -0.035329 0.713892 30.33333 -1.50000 H1C 2 0.049579 0.084908 0.713892 30.33333 -1.50000 AFIX 0 C2 1 0.000000 0.000000 0.638304 30.33333 0.00956 0.00956 = 0.01624 0.00000 0.00000 0.00478 C3 1 0.106350 0.120870 0.615617 31.00000 0.00816 0.01232 = 0.02294 0.00193 -0.00064 0.00357 AFIX 23 H3A 2 0.112075 0.112343 0.575809 31.00000 -1.20000 H3B 2 0.088006 0.188255 0.621908 31.00000 -1.20000 AFIX 0 PART 2 SAME N1 > C3 N1' 3 0.227651 0.152874 0.641752 -31.00000 0.01037 0.01174 = 0.02530 0.00059 -0.00166 0.00434 H1' 2 0.244711 0.096433 0.628573 -31.00000 -1.30000 C1' 1 0.000000 0.000000 0.583025 -30.33333 0.03700 0.03700 = 0.01206 0.00000 0.00000 0.01850 AFIX 137 H1D 2 0.011190 -0.067643 0.569725 -30.33333 -1.50000 H1E 2 0.067643 0.078833 0.569725 -30.33333 -1.50000 H1F 2 -0.078833 -0.011190 0.569725 -30.33333 -1.50000 AFIX 0 C2' 1 0.000000 0.000000 0.645232 -30.33333 0.00956 0.00956 = 0.01624 0.00000 0.00000 0.00478 C3' 1 0.107638 0.120394 0.666077 -31.00000 0.00816 0.01232 = 0.02294 0.00193 -0.00064 0.00357 AFIX 23 H3C 2 0.090192 0.188017 0.658720 -31.00000 -1.20000 H3D 2 0.113426 0.114312 0.706043 -31.00000 -1.20000 AFIX 0 PART 0 C4 1 0.306896 0.405024 0.659149 11.00000 0.01910 0.01443 = 0.02383 -0.00287 0.00182 0.00823 AFIX 137 H4A 2 0.233978 0.397942 0.640866 11.00000 -1.50000 H4B 2 0.377142 0.488402 0.653797 11.00000 -1.50000 H4C 2 0.290061 0.389267 0.698174 11.00000 -1.50000 AFIX 0 C5 1 0.470338 0.305628 0.667286 11.00000 0.01644 0.02213 = 0.02460 -0.00207 -0.00391 0.00888 AFIX 137 H5A 2 0.453207 0.298634 0.706456 11.00000 -1.50000 H5B 2 0.544081 0.385296 0.659565 11.00000 -1.50000 H5C 2 0.484349 0.238640 0.655700 11.00000 -1.50000 AFIX 0 C6 1 0.377381 0.323975 0.560310 11.00000 0.01620 0.01254 = 0.01793 -0.00086 0.00056 0.00393 C7 1 0.460214 0.294079 0.536081 11.00000 0.01889 0.02429 = 0.02161 0.00001 0.00120 0.01102 AFIX 43 H7 2 0.506221 0.268863 0.558026 11.00000 -1.20000 AFIX 0 C8 1 0.475278 0.301272 0.479750 11.00000 0.02231 0.02600 = 0.02566 -0.00030 0.00824 0.01146 AFIX 43 H8 2 0.532815 0.282417 0.463496 11.00000 -1.20000 AFIX 0 C9 1 0.407502 0.335454 0.447487 11.00000 0.02848 0.02242 = 0.01794 0.00118 0.00515 0.00634 AFIX 43 H9 2 0.417395 0.338858 0.409064 11.00000 -1.20000 AFIX 0 C10 1 0.324159 0.365163 0.471164 11.00000 0.02492 0.02501 = 0.02371 0.00156 -0.00257 0.01149 AFIX 43 H10 2 0.277546 0.389033 0.448884 11.00000 -1.20000 AFIX 0 C11 1 0.309481 0.359752 0.527452 11.00000 0.02373 0.02352 = 0.02148 -0.00014 0.00055 0.01314 AFIX 43 H11 2 0.253146 0.380437 0.543578 11.00000 -1.20000 AFIX 0 REM ########## REM Molekuel 2 REM ########## P2 4 0.637855 0.639076 0.312737 11.00000 0.01285 0.01096 = 0.01797 0.00072 -0.00012 0.00658 SADI N2 P2 N2' P2 SIMU P2 > C14' RIGU P2 > C14' DELU P2 > C14' EADP C13 C13' EADP N2 N2' DFIX 0.91 N2 H2 N2' H2' FLAT 0.1 P2 N2 C14 H2 FLAT 0.1 P2 N2' C14' H2' SADI H2 P2 H2' P2 SADI H2 N2 H2' N2' PART 1 N2 3 0.600712 0.494468 0.306608 21.00000 0.01167 0.01131 = 0.02622 -0.00018 -0.00111 0.00646 H2 2 0.523170 0.442284 0.300578 21.00000 -1.30000 C12 1 0.666667 0.333333 0.242845 20.33333 0.01899 0.01899 = 0.01475 0.00000 0.00000 0.00950 AFIX 137 H12A 2 0.601727 0.348768 0.229545 20.33333 -1.50000 H12B 2 0.651232 0.252959 0.229545 20.33333 -1.50000 H12C 2 0.747041 0.398273 0.229545 20.33333 -1.50000 AFIX 0 C13 1 0.666667 0.333333 0.305071 20.33333 0.00904 0.00904 = 0.01479 0.00000 0.00000 0.00452 C14 1 0.687009 0.456817 0.328298 21.00000 0.01317 0.01185 = 0.02052 -0.00180 -0.00223 0.00769 AFIX 23 H14A 2 0.678212 0.449661 0.368393 21.00000 -1.20000 H14B 2 0.772536 0.522335 0.320057 21.00000 -1.20000 AFIX 0 PART 2 SAME N2 > C14 N2' 3 0.600620 0.495312 0.299410 -21.00000 0.01167 0.01131 = 0.02622 -0.00018 -0.00111 0.00646 H2' 2 0.525485 0.440939 0.311332 -21.00000 -1.30000 C12' 1 0.666667 0.333333 0.361427 -20.33333 0.01782 0.01782 = 0.01774 0.00000 0.00000 0.00891 AFIX 137 H12D 2 0.590653 0.328855 0.374727 -20.33333 -1.50000 H12E 2 0.738202 0.409347 0.374727 -20.33333 -1.50000 H12F 2 0.671145 0.261798 0.374727 -20.33333 -1.50000 AFIX 0 C13' 1 0.666667 0.333333 0.299474 -20.33333 0.00904 0.00904 = 0.01479 0.00000 0.00000 0.00452 C14' 1 0.685820 0.456940 0.276943 -21.00000 0.01829 0.01350 = 0.01568 0.00035 0.00365 0.01003 AFIX 23 H14C 2 0.771645 0.522356 0.284750 -21.00000 -1.20000 H14D 2 0.675823 0.450042 0.236889 -21.00000 -1.20000 AFIX 0 PART 0 C15 1 0.502782 0.648424 0.299795 11.00000 0.01803 0.01662 = 0.03459 0.00040 -0.00407 0.01187 AFIX 137 H15A 2 0.472606 0.618016 0.262997 11.00000 -1.50000 H15B 2 0.522464 0.734512 0.302847 11.00000 -1.50000 H15C 2 0.438884 0.597894 0.326412 11.00000 -1.50000 AFIX 0 C16 1 0.755524 0.735947 0.266552 11.00000 0.02210 0.01481 = 0.02134 0.00372 0.00485 0.00765 AFIX 137 H16A 2 0.831253 0.734132 0.274832 11.00000 -1.50000 H16B 2 0.771257 0.820681 0.269993 11.00000 -1.50000 H16C 2 0.729166 0.706624 0.229279 11.00000 -1.50000 AFIX 0 C17 1 0.688943 0.691499 0.381021 11.00000 0.02026 0.01527 = 0.01555 -0.00069 -0.00129 0.00955 C18 1 0.811738 0.775621 0.393433 11.00000 0.01703 0.01823 = 0.02741 -0.00005 -0.00088 0.00679 AFIX 43 H18 2 0.871212 0.811836 0.365196 11.00000 -1.20000 AFIX 0 C19 1 0.846492 0.806142 0.447733 11.00000 0.02643 0.01958 = 0.03276 -0.00581 -0.00927 0.01051 AFIX 43 H19 2 0.929918 0.863860 0.456460 11.00000 -1.20000 AFIX 0 C20 1 0.760223 0.752876 0.488907 11.00000 0.03961 0.02466 = 0.02434 -0.00554 -0.00732 0.02133 AFIX 43 H20 2 0.784688 0.774317 0.525753 11.00000 -1.20000 AFIX 0 C21 1 0.638201 0.668339 0.476724 11.00000 0.03530 0.03071 = 0.02123 0.00233 0.00582 0.01795 AFIX 43 H21 2 0.579361 0.630997 0.505123 11.00000 -1.20000 AFIX 0 C22 1 0.602760 0.638782 0.423090 11.00000 0.02067 0.02079 = 0.02371 0.00036 0.00306 0.00716 AFIX 43 H22 2 0.518885 0.581996 0.414675 11.00000 -1.20000 AFIX 0 HKLF 4 REM p-31c-neu in P-31c REM wR2 = 0.072695, GooF = S = 1.04370, Restrained GooF = 1.02151 for all data REM R1 = 0.030815 for 4999 Fo > 4sig(Fo) and 0.034320 for all 5352 data REM 287 parameters refined using 357 restraints END WGHT 0.0348 0.6275 REM Highest difference peak 0.224, deepest hole -0.252, 1-sigma level 0.053 Q1 1 0.4074 0.2995 0.6530 11.00000 0.05 0.22 Q2 1 0.6988 0.6930 0.2844 11.00000 0.05 0.22 Q3 1 0.6040 0.5504 0.3254 11.00000 0.05 0.22 Q4 1 0.6767 0.6688 0.3478 11.00000 0.05 0.22 Q5 1 0.3606 0.3175 0.5940 11.00000 0.05 0.20 Q6 1 0.8270 0.7612 0.4237 11.00000 0.05 0.20 Q7 1 0.7511 0.7472 0.3914 11.00000 0.05 0.20 Q8 1 0.3555 0.3622 0.5501 11.00000 0.05 0.19 Q9 1 0.4417 0.3350 0.5451 11.00000 0.05 0.18 Q10 1 0.8178 0.8151 0.4169 11.00000 0.05 0.18 ; _shelx_res_checksum 13026 _shelx_hkl_file ; 1 0 0 12.9175 0.5785 3 0 -1 0 9.63425 0.88125 2 -1 1 0 12.0158 0.6230 3 1 0 0 10.9662 0.8834 2 -1 1 0 10.3858 0.6379 4 0 -1 0 10.3198 0.7505 1 -1 1 0 10.7126 1.0200 2 -1 1 0 10.9840 0.8987 1 -1 0 0 11.6965 0.5730 3 1 -1 0 10.0960 0.6359 4 -1 0 0 9.50531 0.80613 1 -1 0 0 11.4334 0.8891 2 1 -1 0 11.1406 0.6157 3 0 1 0 10.6819 0.9204 2 0 1 0 11.5229 0.6652 3 1 -1 0 11.8811 1.0456 2 -1 -1 0 1613.24 85.80 1 -1 -1 0 1723.47 91.93 2 -1 2 0 1774.12 92.29 2 -1 2 0 1665.32 77.83 3 -2 1 0 1631.72 92.04 2 1 1 0 1664.02 77.78 3 2 -1 0 1654.27 84.14 4 -2 1 0 1610.01 86.17 1 1 -2 0 1673.31 85.97 1 0 -2 0 -0.0764 0.2011 1 -2 2 0 0.23025 0.43644 2 0 -2 0 0.10950 0.33181 2 2 0 0 0.10876 0.09868 3 -2 2 0 -0.1193 0.1077 3 0 2 0 0.09129 0.15481 3 2 -2 0 0.13031 0.11940 4 -2 0 0 -0.2138 0.2558 1 -2 0 0 0.16600 0.09686 3 -2 0 0 -0.0252 0.2859 2 1 -3 0 6.71120 0.96146 1 -3 2 0 8.81027 0.53006 3 -1 -2 0 7.07969 0.75195 1 2 1 0 8.12995 0.60455 3 -3 2 0 7.05716 1.25815 1 -3 2 0 7.42574 1.37403 2 -1 -2 0 7.89176 1.19152 2 -2 3 0 8.15627 1.48992 2 -2 3 0 7.38644 0.65296 3 -3 1 0 8.27793 1.26497 2 3 -2 0 6.89776 0.49606 3 1 2 0 6.60759 0.64464 3 -2 -1 0 7.14882 1.07404 2 -1 3 0 7.16772 1.36007 2 -1 3 0 6.36109 0.64773 3 -3 1 0 6.39402 1.11211 1 2 -3 0 8.16825 1.06863 1 3 -2 0 7.77278 0.65246 4 -2 -1 0 8.46618 0.87382 1 3 0 0 6362.14 335.48 3 0 -3 0 6596.32 369.11 1 0 -3 0 8184.24 395.06 2 -3 3 0 6777.45 337.26 3 3 -3 0 7152.64 369.44 1 3 -3 0 6621.51 363.97 4 -3 0 0 7455.47 369.51 1 0 3 0 8101.45 335.13 3 -3 0 0 7018.94 394.79 2 -3 0 0 7557.67 335.50 3 2 2 0 2652.76 131.69 3 2 -4 0 2942.11 145.69 1 -2 -2 0 2982.17 155.78 2 4 -2 0 2734.99 142.47 4 -4 2 0 2764.70 131.37 3 4 -2 0 2870.96 131.37 3 -2 4 0 2924.21 156.39 2 -4 2 0 2759.45 156.01 2 -2 -2 0 2712.80 145.30 1 -2 4 0 2836.71 131.81 3 -4 2 0 2873.10 146.12 1 -1 -3 0 914.562 48.303 2 -4 3 0 893.357 40.190 3 1 -4 0 879.889 44.913 1 -3 4 0 859.552 40.389 3 -4 3 0 842.449 48.662 2 -4 3 0 851.675 45.511 1 -3 4 0 877.890 48.912 2 3 1 0 837.395 40.236 3 -1 -3 0 832.503 44.586 1 1 -4 0 821.439 48.319 2 -1 4 0 868.081 40.503 3 3 -4 0 850.690 45.024 1 -4 1 0 855.500 45.324 1 -3 -1 0 876.725 48.121 2 -4 1 0 884.347 48.332 2 -3 -1 0 822.224 44.824 1 1 3 0 826.709 40.430 3 4 -3 0 854.375 43.577 4 -4 4 0 4.68218 0.60291 3 0 -4 0 5.55703 0.93059 1 4 0 0 5.19774 0.45440 3 0 -4 0 4.53186 1.20039 2 -4 4 0 5.10200 1.40972 2 0 4 0 6.85773 0.86238 3 4 -4 0 4.92941 0.58881 4 -4 0 0 6.11843 1.18955 1 4 -4 0 6.03542 1.16025 1 -4 0 0 3.56120 1.02538 2 -2 -3 0 318.185 16.942 1 3 2 0 301.231 15.199 3 -5 3 0 325.901 14.932 3 -5 3 0 325.114 19.334 2 -3 5 0 313.694 15.354 3 -5 3 0 321.399 18.085 1 -3 5 0 334.324 19.606 2 -2 -3 0 312.212 18.728 2 2 -5 0 318.570 17.367 1 -3 -2 0 317.993 18.656 2 2 3 0 292.191 15.279 3 -3 -2 0 324.868 17.131 1 -2 5 0 308.930 19.347 2 -5 2 0 343.671 18.009 1 3 -5 0 313.535 17.436 1 -5 2 0 300.129 18.961 2 -2 5 0 321.168 15.427 3 5 -3 0 320.938 16.492 4 1 -5 0 33.4055 3.2717 2 4 1 0 34.8562 2.0031 3 1 -5 0 41.2921 2.9039 1 -5 4 0 40.5915 3.8424 2 -5 4 0 35.2724 2.0076 3 -4 5 0 32.2448 3.6469 2 -1 -4 0 43.1732 3.4199 2 -5 4 0 36.2822 3.4300 1 -4 5 0 37.4825 2.2183 3 -1 -4 0 36.6349 2.5798 1 4 -5 0 35.9685 2.9740 1 5 -4 0 37.3814 2.2717 4 -5 1 0 38.3375 3.4183 2 -4 -1 0 39.1774 2.9456 1 1 4 0 28.6095 2.1782 3 -1 5 0 36.5119 2.3397 3 4 -5 0 35.3348 2.1024 4 -5 1 0 31.7047 3.0649 1 -4 -1 0 32.6609 3.1238 2 -5 5 0 6.54614 1.82041 2 0 -5 0 4.06000 0.98715 1 -5 5 0 7.92053 0.86945 3 5 0 0 7.67278 0.58793 3 0 -5 0 4.84913 1.40057 2 5 -5 0 8.04700 1.52866 1 -5 0 0 5.44590 1.45271 2 0 5 0 5.80888 0.90368 3 5 -5 0 7.64610 0.76157 4 -5 0 0 6.40241 1.39181 1 -3 -3 0 2529.24 130.61 1 -3 6 0 2507.86 118.45 3 -6 3 0 2485.27 131.88 1 3 -6 0 2590.05 131.18 1 -3 6 0 2645.76 141.30 2 -3 -3 0 2657.13 140.28 2 3 3 0 2381.18 118.27 3 -6 3 0 2445.11 140.77 2 -2 -4 0 377.773 19.926 1 -4 6 0 369.424 18.051 3 4 2 0 369.139 17.823 3 -2 -4 0 362.229 22.055 2 -6 4 0 370.751 21.312 1 -4 6 0 380.914 23.079 2 2 -6 0 340.635 22.182 2 2 -6 0 391.699 20.512 1 -6 4 0 378.472 17.608 3 -6 4 0 357.790 22.686 2 4 -6 0 377.002 20.650 1 -4 -2 0 361.491 20.200 1 -2 6 0 351.598 18.118 3 2 4 0 387.000 18.096 3 -4 -2 0 381.958 22.060 2 6 -4 0 384.904 19.380 4 -6 2 0 367.214 22.426 2 -6 2 0 382.901 21.115 1 -1 -5 0 198.344 12.512 2 1 -6 0 199.599 12.644 2 5 1 0 192.478 9.468 3 -1 -5 0 193.340 10.914 1 -5 6 0 186.932 13.283 2 -6 5 0 199.209 13.287 2 -5 6 0 196.015 9.743 3 1 -6 0 202.368 11.260 1 -6 5 0 197.663 9.508 3 6 -5 0 197.165 10.365 4 5 -6 0 195.050 11.611 1 6 -5 0 200.716 11.692 1 1 5 0 190.033 9.884 3 5 -6 0 196.688 10.198 4 -6 1 0 190.840 12.572 2 -6 1 0 187.155 11.801 1 -5 -1 0 184.838 11.430 1 -5 -1 0 193.005 12.335 2 -6 6 0 1897.99 108.26 2 -6 6 0 2021.51 89.93 3 0 -6 0 1899.67 107.37 2 6 0 0 1689.46 89.52 3 0 -6 0 2043.41 99.64 1 -6 0 0 1937.82 100.36 1 0 6 0 1958.97 90.28 3 6 -6 0 1854.04 100.25 1 6 -6 0 1937.59 97.08 4 -6 0 0 1955.55 107.22 2 -4 7 0 107.426 8.867 2 4 3 0 115.074 6.013 3 -4 7 0 109.472 6.192 3 -7 4 0 118.784 5.521 3 -7 4 0 116.864 8.816 2 -3 -4 0 118.593 8.116 2 -3 -4 0 109.936 6.838 1 3 -7 0 107.602 7.360 1 -7 4 0 120.984 8.337 1 -7 3 0 119.030 8.220 1 3 4 0 113.617 6.132 3 -4 -3 0 129.357 8.196 2 -7 3 0 112.806 8.545 2 4 -7 0 117.206 7.560 1 -3 7 0 115.128 6.284 3 -4 -3 0 106.029 6.994 1 -3 7 0 125.416 9.121 2 -7 5 0 130.380 6.367 3 2 -7 0 124.132 8.045 1 -2 -5 0 115.141 7.452 1 -5 7 0 118.869 9.725 2 5 2 0 130.766 6.566 3 -5 7 0 130.361 6.828 3 -2 -5 0 138.844 9.069 2 2 -7 0 131.038 9.262 2 -7 5 0 121.736 9.650 2 5 -7 0 125.196 6.837 4 -2 7 0 137.708 7.031 3 -5 -2 0 129.942 8.058 1 -7 2 0 146.837 8.967 1 7 -5 0 127.779 7.171 4 2 5 0 137.658 6.937 3 -5 -2 0 119.112 8.726 2 -7 2 0 119.456 9.201 2 -6 7 0 1162.20 65.22 2 -7 6 0 1100.79 52.95 3 1 -7 0 994.564 59.054 1 6 1 0 1216.64 52.87 3 -7 6 0 1121.82 64.98 2 -6 7 0 1150.73 53.21 3 1 -7 0 1045.98 63.98 2 -1 -6 0 1261.29 58.99 1 -1 -6 0 1158.32 64.05 2 6 -7 0 1123.13 59.84 1 7 -6 0 1163.62 57.36 4 -1 7 0 1119.86 53.50 3 7 -6 0 1108.73 59.81 1 6 -7 0 1117.93 57.14 4 -6 -1 0 1110.72 63.85 2 -7 1 0 1087.30 64.03 2 -7 1 0 1139.77 60.16 1 1 6 0 1034.60 53.38 3 -6 -1 0 1165.60 59.65 1 0 -7 0 46.0461 4.4978 2 -7 7 0 43.1469 5.0703 2 7 0 0 42.5853 2.3462 3 0 -7 0 53.9851 3.6490 1 -7 7 0 42.3658 2.7055 3 0 7 0 45.7229 3.1069 3 7 -7 0 43.1826 2.7977 4 -7 0 0 45.3799 4.2206 1 -7 0 0 41.2178 4.3318 2 7 -7 0 46.7537 4.1317 1 -8 4 0 53.4408 5.0806 1 -4 8 0 54.1788 3.4546 3 -4 -4 0 53.9993 3.9147 1 4 4 0 49.9782 3.1890 3 -8 4 0 45.7385 5.2644 2 -4 8 0 51.0422 5.4515 2 -4 -4 0 59.5388 4.8972 2 4 -8 0 53.5135 4.3634 1 3 -8 0 95.0940 6.7237 1 -5 8 0 98.3753 5.5087 3 -8 5 0 94.4340 4.7760 3 -8 5 0 81.4928 7.8186 2 -3 -5 0 96.3126 6.0679 1 -5 8 0 98.1017 8.3148 2 3 -8 0 98.0417 7.7095 2 -8 5 0 97.6650 7.6112 1 -3 -5 0 92.6889 7.3220 2 5 3 0 93.3465 5.2316 3 -5 -3 0 110.647 7.555 2 -3 8 0 103.043 5.682 3 -5 -3 0 95.8864 6.4221 1 3 5 0 97.7985 5.4551 3 -8 3 0 108.352 8.065 2 -8 3 0 98.6045 7.5299 1 5 -8 0 101.479 6.933 1 -8 6 0 7.93342 2.55144 2 -2 -6 0 4.87432 1.69667 2 -6 8 0 8.60690 1.23749 3 2 -8 0 12.1580 2.5790 2 -6 8 0 8.07776 2.63129 2 2 -8 0 12.1775 2.0266 1 -8 6 0 10.2322 0.9163 3 6 2 0 10.1295 1.0085 3 -2 -6 0 8.47021 1.43453 1 2 6 0 8.32460 1.26174 3 -8 2 0 8.67547 2.36150 2 8 -6 0 9.34535 1.21775 4 6 -8 0 9.66980 1.98503 1 -8 2 0 4.84732 1.69386 1 -6 -2 0 5.63717 1.59368 1 -6 -2 0 9.39233 2.14172 2 -2 8 0 12.9759 1.6360 3 8 -6 0 8.41610 2.01212 1 6 -8 0 9.61466 0.91833 4 7 1 0 22.2659 1.5024 3 -7 8 0 22.8423 1.7930 3 -8 7 0 17.3588 3.7958 2 1 -8 0 23.5330 2.5277 1 -1 -7 0 20.6538 3.4072 2 -8 7 0 21.4511 1.6176 3 -7 8 0 19.8438 3.9551 2 -1 -7 0 23.5906 2.2567 1 1 -8 0 18.3972 3.2388 2 -8 1 0 22.4514 3.4180 1 7 -8 0 20.7690 1.6099 4 -1 8 0 24.7059 2.1047 3 7 -8 0 22.2256 3.2625 1 -8 1 0 20.2606 3.4274 2 -7 -1 0 22.0424 3.1360 1 8 -7 0 23.0374 3.2438 1 -7 -1 0 17.8236 3.1134 2 1 7 0 19.6520 1.9537 3 8 -7 0 23.3488 1.7924 4 -8 8 0 85.6207 4.8581 3 0 -8 0 95.7446 6.0354 1 -8 8 0 83.7148 8.1915 2 0 -8 0 72.1064 6.9427 2 8 -8 0 82.3159 5.0196 4 -8 0 0 79.5546 7.1045 2 0 8 0 97.5027 5.4393 3 8 -8 0 91.6517 6.8844 1 -8 0 0 94.9274 7.0041 1 4 -9 0 184.615 11.200 1 -4 -5 0 172.480 10.315 1 -9 5 0 169.374 12.062 1 -9 5 0 186.605 13.151 2 -4 -5 0 178.830 12.049 2 5 4 0 174.891 9.064 3 4 -9 0 178.807 12.340 2 -5 9 0 152.828 12.811 2 -5 9 0 170.763 9.288 3 -5 -4 0 172.856 10.494 1 4 5 0 173.207 9.134 3 -9 4 0 176.191 12.102 1 -4 9 0 177.202 9.403 3 -5 -4 0 172.454 11.935 2 5 -9 0 184.058 11.256 1 -9 4 0 176.818 12.913 2 3 -9 0 320.066 18.427 2 -3 -6 0 280.090 15.333 1 -6 9 0 276.514 13.885 3 -6 9 0 270.817 18.769 2 6 3 0 268.135 13.533 3 -9 6 0 290.571 19.027 2 -3 -6 0 284.046 17.654 2 -6 -3 0 266.338 17.412 2 3 6 0 272.402 13.865 3 -9 3 0 257.733 17.041 1 6 -9 0 268.224 14.214 4 -6 -3 0 264.608 15.892 1 -3 9 0 275.251 14.094 3 -9 3 0 272.304 18.199 2 6 -9 0 268.139 16.384 1 9 -6 0 269.199 16.502 1 -2 -7 0 589.630 34.213 2 7 2 0 601.808 27.343 3 -7 9 0 557.369 35.548 2 -7 9 0 560.652 27.686 3 2 -9 0 601.726 34.653 2 2 -9 0 582.403 31.383 1 -2 -7 0 530.347 30.532 1 -9 7 0 595.191 35.665 2 -9 7 0 593.915 27.249 3 -7 -2 0 543.596 31.496 1 2 7 0 583.232 27.951 3 7 -9 0 590.666 29.373 4 -9 2 0 566.975 32.445 1 9 -7 0 577.483 32.091 1 -9 2 0 587.392 34.805 2 -7 -2 0 508.098 33.851 2 -2 9 0 565.786 28.063 3 7 -9 0 568.080 32.010 1 -8 9 0 45.9188 3.1127 3 -1 -8 0 43.6487 4.8833 2 1 -9 0 51.9808 4.1341 1 -9 8 0 51.0319 2.9906 3 -9 8 0 50.4744 5.9880 2 1 -9 0 61.4132 5.6588 2 -1 -8 0 48.3815 3.7068 1 -8 9 0 49.4467 5.8603 2 -8 -1 0 46.8698 4.6397 1 8 -9 0 44.1237 4.6262 1 -8 -1 0 41.7916 4.8135 2 1 8 0 50.4063 3.4547 3 8 -9 0 45.4960 2.9595 4 9 -8 0 39.4213 3.0578 4 -9 1 0 47.9430 4.8530 1 -9 1 0 48.4889 5.2347 2 9 -8 0 52.5411 4.8510 1 -9 9 0 127.047 6.632 3 0 -9 0 124.180 9.628 2 -9 9 0 116.675 10.539 2 0 -9 0 121.648 7.809 1 9 -9 0 116.076 8.889 1 -9 0 0 108.792 9.404 2 -9 0 0 123.084 9.086 1 0 9 0 125.210 7.107 3 9 -9 0 120.961 6.876 4 5 -10 0 12.5571 2.6170 1 -5 -5 0 11.4973 2.5793 2 -10 5 0 14.2603 3.7126 2 5 5 0 12.0357 1.5597 3 -5 -5 0 15.1693 2.1956 1 -5 10 0 14.6534 1.8074 3 -10 5 0 11.3462 2.9734 1 6 4 0 315.593 15.591 3 -6 10 0 309.596 15.881 3 4 -10 0 313.989 18.489 1 -4 -6 0 319.990 20.042 2 4 -10 0 311.470 20.577 2 -10 6 0 348.875 21.748 2 -6 10 0 305.047 21.396 2 -4 -6 0 303.623 17.531 1 -6 -4 0 310.234 19.955 2 4 6 0 293.459 15.777 3 -10 4 0 347.375 20.082 1 -4 10 0 306.602 16.025 3 -10 4 0 332.066 21.238 2 -6 -4 0 317.476 18.078 1 6 -10 0 306.355 18.660 1 10 -6 0 321.175 18.938 1 3 -10 0 222.305 13.465 1 -3 -7 0 221.126 14.860 2 -7 10 0 207.600 11.316 3 -10 7 0 219.086 16.252 2 -7 10 0 225.458 16.343 2 3 -10 0 205.019 15.054 2 7 3 0 231.589 11.009 3 7 -10 0 214.059 13.855 1 -3 10 0 214.502 11.624 3 10 -7 0 217.906 13.982 1 -7 -3 0 216.563 14.757 2 -10 3 0 240.733 14.975 1 -7 -3 0 217.822 13.310 1 -10 3 0 223.659 15.570 2 3 7 0 206.378 11.409 3 -8 10 0 76.1758 4.5383 3 2 -10 0 67.2641 5.5202 1 -2 -8 0 76.0754 6.6502 2 -8 10 0 67.2748 7.4668 2 -10 8 0 73.2140 7.7824 2 2 -10 0 67.6547 6.7424 2 8 -10 0 72.7934 6.2970 1 -2 10 0 69.3237 4.7361 3 -10 2 0 72.9434 7.1537 2 -8 -2 0 69.3990 6.5727 2 10 -8 0 78.5701 6.5126 1 -10 2 0 67.5514 6.4841 1 -8 -2 0 76.5981 6.0876 1 -9 10 0 508.373 33.638 2 -9 10 0 530.122 25.571 3 -10 9 0 511.029 33.672 2 -1 -9 0 552.966 32.362 2 1 -10 0 544.768 32.442 2 -1 10 0 505.886 25.999 3 9 -10 0 505.826 30.114 1 -10 1 0 535.293 32.504 2 -9 -1 0 546.487 32.291 2 10 -9 0 517.535 30.176 1 -9 -1 0 513.580 29.923 1 -10 1 0 521.774 30.323 1 0 -10 0 10.2585 2.5966 2 -10 10 0 9.65612 3.53275 2 -10 0 0 7.58285 2.42915 1 10 -10 0 5.13027 2.09167 1 -10 0 0 3.00291 2.16206 2 5 -11 0 14.3903 3.3997 2 -5 -6 0 14.1322 3.0974 2 -6 11 0 12.3853 3.7695 2 -6 11 0 15.7512 2.0590 3 6 5 0 19.6958 1.8485 3 5 -11 0 15.2394 3.0956 1 -11 6 0 18.9362 4.3381 2 -6 -5 0 20.6821 3.6686 2 -5 11 0 15.7284 2.1013 3 5 6 0 17.8337 2.0300 3 -11 5 0 17.6392 4.2117 2 -11 5 0 18.4320 3.9005 1 6 -11 0 21.5770 3.5242 1 4 -11 0 24.4909 3.5650 1 -4 -7 0 23.9610 3.8566 2 4 -11 0 16.9206 3.7752 2 7 4 0 25.9858 2.0339 3 -7 11 0 25.8287 2.3273 3 -11 7 0 22.7852 4.7448 2 -7 11 0 23.5092 5.0127 2 -7 -4 0 27.6583 4.2043 2 -7 -4 0 24.5300 3.3361 1 11 -7 0 24.2649 3.8836 1 -11 4 0 24.6392 4.4944 1 -11 4 0 18.8945 4.3199 2 7 -11 0 17.5628 3.3544 1 4 7 0 20.7183 2.3889 3 -4 11 0 18.4042 2.3477 3 -8 11 0 74.6906 4.6632 3 -8 11 0 70.6992 7.8561 2 -11 8 0 67.6100 7.9108 2 3 -11 0 78.4934 6.0320 1 -3 -8 0 81.7115 6.9678 2 3 -11 0 67.0511 6.9738 2 -11 3 0 56.1503 6.5629 1 -8 -3 0 74.5438 6.8713 2 3 8 0 71.0456 4.7635 3 8 -11 0 67.9870 6.3442 1 11 -8 0 74.5442 6.5976 1 -11 3 0 66.0257 7.1922 2 -8 -3 0 60.9490 5.7708 1 -3 11 0 74.2310 4.8536 3 2 -11 0 4.50338 2.18015 2 -11 9 0 1.64761 2.14466 2 -9 11 0 0.41656 1.93398 2 -9 11 0 1.55365 0.85723 3 -2 -9 0 2.57283 1.78985 2 -9 -2 0 5.75921 2.23510 1 -11 2 0 -0.5005 1.8090 1 -2 11 0 0.78029 0.90036 3 9 -11 0 4.28696 1.97184 1 -9 -2 0 0.69526 1.50863 2 -11 2 0 0.48926 1.73181 2 2 9 0 3.23768 1.16861 3 11 -9 0 1.45647 1.55260 1 -10 11 0 5.75128 3.17090 2 -1 -10 0 8.83526 2.76931 2 -11 10 0 9.15932 3.60898 2 1 -11 0 13.0393 3.1962 2 -10 11 0 11.6741 1.6408 3 11 -10 0 10.6069 2.9713 1 -1 11 0 11.3909 1.9559 3 -10 -1 0 12.3693 3.1677 2 -11 1 0 4.57149 2.47133 1 -11 1 0 12.3784 3.4526 2 -10 -1 0 11.9527 2.8821 1 1 10 0 12.0887 1.9599 3 10 -11 0 12.2012 2.9665 1 -11 11 0 14.0118 4.4506 2 0 -11 0 17.1627 3.7901 2 11 -11 0 18.6560 3.7923 1 -11 0 0 16.5151 3.7586 2 0 11 0 16.3744 2.3830 3 -11 0 0 18.1311 3.8897 1 -6 12 0 6.11657 1.41587 3 6 -12 0 6.96445 2.40235 1 12 -6 0 4.86824 2.00453 1 -12 6 0 6.89943 2.99370 2 6 -12 0 5.90058 2.29704 2 -6 -6 0 8.19430 2.59153 2 -12 7 0 165.879 13.408 2 5 -12 0 154.528 10.694 1 -5 -7 0 151.269 11.557 2 -7 12 0 147.945 8.684 3 7 5 0 151.202 8.231 3 -7 12 0 152.917 13.069 2 5 -12 0 165.797 12.498 2 7 -12 0 149.217 10.852 1 -5 12 0 160.900 8.898 3 -12 5 0 136.059 12.550 2 5 7 0 135.590 8.395 3 -7 -5 0 164.393 11.713 2 -12 5 0 161.720 12.132 1 12 -7 0 154.759 11.061 1 -8 12 0 22.8707 2.2323 3 -12 8 0 31.0672 5.9630 2 -4 -8 0 22.5912 3.9306 2 4 -12 0 27.2867 4.7049 2 -8 12 0 14.7536 4.2035 2 12 -8 0 13.1860 3.0500 1 -12 4 0 14.0865 3.8577 1 4 8 0 24.1386 2.5909 3 -12 4 0 11.0385 3.5147 2 -4 12 0 12.0653 2.1457 3 -8 -4 0 21.4227 3.9294 2 8 -12 0 15.9389 3.4335 1 3 -12 0 22.3370 4.4303 2 -3 -9 0 23.0011 4.2521 2 -12 9 0 12.9117 4.2352 2 -9 12 0 16.1743 4.5876 2 -9 12 0 20.7387 2.4488 3 3 9 0 23.5120 2.7090 3 -3 12 0 27.7585 2.7256 3 -12 3 0 24.4887 4.7610 1 12 -9 0 26.4501 4.3433 1 -9 -3 0 17.7943 3.9363 2 9 -12 0 29.5883 4.6038 1 -12 3 0 27.7971 5.2072 2 -12 10 0 172.532 16.163 2 2 -12 0 203.577 15.404 2 -10 12 0 205.952 16.671 2 -10 12 0 208.897 11.112 3 -2 -10 0 212.688 15.223 2 -12 2 0 204.182 15.762 2 12 -10 0 212.466 14.580 1 -10 -2 0 183.151 14.876 2 10 -12 0 216.576 14.553 1 -2 12 0 219.712 11.805 3 -12 2 0 215.868 15.024 1 2 10 0 218.674 11.632 3 -11 12 0 39.8894 7.1002 2 -12 11 0 49.5498 7.8959 2 1 -12 0 41.1093 6.0525 2 -1 -11 0 37.9234 5.7981 2 -11 -1 0 40.8858 5.5994 1 -12 1 0 41.8230 6.5323 2 12 -11 0 42.1864 5.9059 1 1 11 0 38.9566 3.5507 3 -11 -1 0 34.3535 5.6895 2 11 -12 0 40.0993 5.8294 1 -1 12 0 37.7892 3.5334 3 -12 1 0 52.6435 6.7173 1 0 -12 0 1.94871 1.96820 2 -12 12 0 2.08862 3.05021 2 12 -12 0 0.51342 1.97957 1 0 12 0 3.00318 1.26832 3 -12 0 0 1.07074 2.30918 2 -12 0 0 -0.3198 2.0815 1 6 -13 0 119.587 9.024 1 -7 13 0 120.678 7.146 3 6 -13 0 121.810 10.431 2 -13 7 0 119.378 11.460 2 -6 -7 0 125.439 9.879 2 13 -6 0 108.078 8.922 1 7 -13 0 94.5082 9.6420 2 6 7 0 106.835 6.695 3 13 -7 0 114.368 9.199 1 7 -13 0 121.727 9.283 1 -13 6 0 116.038 11.055 2 -6 13 0 99.9055 6.9438 3 -7 -6 0 117.738 9.773 2 -8 13 0 70.0712 4.8259 3 5 -13 0 52.6023 7.5655 2 -13 8 0 64.4806 9.3252 2 -8 13 0 73.8334 9.7037 2 -5 -8 0 63.5488 6.8175 2 13 -8 0 60.8535 6.3965 1 5 8 0 84.0198 5.0037 3 8 -13 0 60.5922 6.4757 1 -5 13 0 72.2018 5.0492 3 -8 -5 0 69.4141 7.0848 2 -13 5 0 58.0915 8.5283 2 4 -13 0 223.211 17.147 2 -9 13 0 232.971 12.693 3 -4 -9 0 257.763 17.041 2 -9 13 0 213.905 18.157 2 -13 9 0 222.670 18.421 2 -4 13 0 263.249 13.318 3 13 -9 0 226.856 15.905 1 9 -13 0 224.883 15.762 1 4 9 0 232.732 12.791 3 -9 -4 0 248.659 17.075 2 -13 4 0 230.180 16.739 1 -13 4 0 237.870 17.997 2 -10 13 0 4.32043 3.14152 2 3 -13 0 3.22283 2.31029 2 -10 13 0 6.66802 1.56113 3 -13 10 0 3.08307 3.50903 2 -3 -10 0 1.53631 1.86868 2 -13 3 0 0.15263 2.31355 2 10 -13 0 8.21738 3.02805 1 3 10 0 3.41924 1.36058 3 -13 3 0 2.31974 2.63265 1 -3 13 0 2.81439 1.38828 3 13 -10 0 6.78332 2.54577 1 -10 -3 0 7.70113 2.84492 2 -2 -11 0 47.5901 6.6808 2 -11 13 0 48.9951 8.0850 2 -13 11 0 41.0549 7.6426 2 2 -13 0 43.7072 6.5922 2 -11 -2 0 40.6274 6.4344 2 -13 2 0 44.9063 6.7000 1 -13 2 0 44.5983 7.1404 2 2 11 0 41.8100 3.8119 3 -2 13 0 48.2254 4.0395 3 13 -11 0 43.4477 6.2965 1 11 -13 0 44.0736 6.2757 1 -13 12 0 125.241 13.096 2 -1 -12 0 118.825 11.154 2 -12 13 0 114.321 12.520 2 1 -13 0 137.776 11.767 2 -13 1 0 121.745 11.847 2 -13 1 0 150.827 11.709 1 12 -13 0 125.243 10.951 1 13 -12 0 133.669 11.171 1 -12 -1 0 156.743 12.347 2 1 12 0 141.769 8.535 3 -1 13 0 137.373 8.522 3 -13 13 0 42.7362 8.1240 2 0 -13 0 50.0879 7.1500 2 13 -13 0 40.9558 6.4704 1 -13 0 0 37.4527 6.8040 2 0 13 0 50.5864 4.3472 3 -14 7 0 14.6922 4.8420 2 -7 -7 0 22.5971 4.4257 2 -7 14 0 20.5319 2.7219 3 14 -7 0 10.7372 3.1606 1 7 -14 0 12.8345 3.7117 2 6 -14 0 35.5830 6.1057 2 -14 8 0 34.4314 6.8495 2 -6 -8 0 39.2707 5.8188 2 -8 14 0 25.3659 3.1286 3 14 -6 0 32.5570 5.0947 1 6 8 0 33.5466 2.9933 3 -6 14 0 23.7545 3.1455 3 -8 -6 0 24.9008 4.8521 2 8 -14 0 28.3466 5.2825 2 14 -8 0 34.2729 5.1904 1 -14 6 0 28.0140 6.0779 2 8 -14 0 23.2494 4.6145 1 -5 -9 0 8.14778 2.96618 2 -14 9 0 4.13607 3.78921 2 -9 14 0 2.65815 1.25257 3 -9 14 0 0.65242 2.83542 2 5 -14 0 7.63319 2.99051 2 9 -14 0 7.34354 3.00019 1 -5 14 0 2.80839 1.30882 3 -9 -5 0 4.94910 2.74317 2 14 -9 0 8.67762 3.07508 1 5 9 0 6.68972 1.63679 3 -14 5 0 2.95370 3.10521 2 -10 14 0 12.3568 2.1272 3 -10 14 0 9.32899 4.24848 2 -14 10 0 6.54962 3.96935 2 4 -14 0 8.23234 3.23515 2 -4 -10 0 12.6997 3.6021 2 -4 14 0 9.10352 2.01662 3 -14 4 0 9.97366 3.96326 2 10 -14 0 15.9750 4.0536 1 4 10 0 11.3191 2.1306 3 14 -10 0 9.07583 3.15207 1 -14 4 0 14.6110 4.1182 1 -10 -4 0 13.1659 3.6920 2 -14 11 0 18.7617 5.8710 2 -3 -11 0 32.2773 5.4403 2 -11 14 0 16.5206 5.2414 2 3 -14 0 31.7162 5.9245 2 -14 3 0 21.9859 5.5633 2 -3 14 0 34.1754 3.8082 3 3 11 0 35.8679 3.3825 3 -14 3 0 28.8470 5.6385 1 11 -14 0 36.0488 5.8649 1 -11 -3 0 30.2772 5.6204 2 14 -11 0 27.3223 5.3329 1 -2 -12 0 13.3587 3.9190 2 -14 12 0 7.16616 4.37459 2 -12 14 0 5.88178 3.88197 2 2 -14 0 7.88216 3.53516 2 14 -12 0 9.56864 3.48934 1 -14 2 0 9.98152 4.41600 2 -2 14 0 10.7351 2.2609 3 2 12 0 10.9567 2.2326 3 -14 2 0 13.6075 4.1529 1 12 -14 0 5.48169 3.16183 1 -12 -2 0 7.35961 3.44853 2 -1 -13 0 5.09701 2.98382 2 -13 14 0 3.64037 3.77100 2 1 -14 0 6.05251 3.25698 2 -14 13 0 3.10819 4.05068 2 14 -13 0 4.58377 3.27694 1 -14 1 0 3.47920 3.49214 2 -13 -1 0 3.27706 3.08359 2 -1 14 0 5.96184 1.90028 3 1 13 0 7.82953 2.13916 3 13 -14 0 6.15347 2.94798 1 -14 14 0 7.62423 4.62953 2 0 -14 0 10.3436 3.6494 2 14 -14 0 7.44929 3.90246 1 -14 0 0 11.2793 4.6993 2 0 14 0 10.5759 2.4142 3 -15 8 0 52.7994 8.7777 2 -7 -8 0 59.9124 6.8029 2 7 -15 0 38.8503 6.8662 2 15 -7 0 41.1102 6.0672 1 -8 15 0 48.1424 4.1393 3 8 -15 0 59.3642 8.0394 2 15 -8 0 43.1890 6.2735 1 -15 7 0 40.2283 7.9896 2 -8 -7 0 44.1437 6.8447 2 -7 15 0 45.6452 4.1288 3 -9 15 0 11.9911 2.2187 3 -15 9 0 14.2573 5.3815 2 6 -15 0 18.5978 4.6449 2 15 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20.1435 1.3913 3 -2 -4 -4 14.4470 2.3050 2 -4 6 -4 18.0270 3.0388 2 2 -6 4 17.8963 1.7795 1 -4 6 -4 18.7351 1.5285 3 -2 -4 -4 14.3593 2.0449 1 -6 4 4 14.1535 2.7609 2 2 -6 4 24.4905 2.7365 2 -6 4 4 20.1360 1.2502 3 -4 -2 -4 16.3050 2.2999 2 -4 -2 -4 17.7172 2.2830 1 -2 6 -4 18.1155 1.5801 3 4 -6 4 22.2351 2.1156 1 6 -4 -4 17.0023 2.4260 1 -6 2 4 17.6171 1.1073 3 2 4 4 21.9110 1.5904 3 -6 2 4 10.6548 2.3015 2 -4 7 -4 13.4141 2.7900 2 -4 7 -4 12.4002 1.4231 3 4 3 4 10.5833 1.2042 3 -3 -4 -4 10.7487 2.0515 2 3 -7 4 11.1069 1.6903 1 -7 4 4 9.13862 0.81344 3 3 -7 4 11.3438 2.2779 2 -7 4 4 5.81006 2.01205 2 7 -3 -4 11.8396 2.0860 1 -3 -4 -4 15.3478 2.0244 1 4 -7 4 9.82343 1.68486 1 -4 -3 -4 16.0429 2.1001 1 -7 3 4 10.4419 0.7628 3 7 -4 -4 12.5374 2.1512 1 -4 -3 -4 14.4964 2.2224 2 -7 3 4 13.1519 2.6254 2 -3 7 -4 10.0592 1.3709 3 3 4 4 12.9091 1.2207 3 4 -8 4 350.507 21.277 2 -8 4 4 366.848 16.153 3 8 -4 -4 342.529 19.717 1 -4 -4 -4 343.674 20.739 2 4 4 4 330.951 16.760 3 -8 4 4 319.970 21.779 2 -4 -4 -4 341.022 19.168 1 4 -8 4 327.151 19.073 1 -4 8 -4 332.594 16.974 3 -3 5 4 86.4705 4.5562 3 5 -2 4 86.6771 4.1304 3 -3 5 4 88.4595 6.7141 2 3 2 -4 80.1103 4.3958 3 -5 3 -4 74.3894 6.0740 2 -2 -3 4 79.3311 5.8983 2 2 -5 -4 82.9193 5.7529 1 5 -2 4 84.6567 4.8750 4 -5 3 -4 92.3474 6.0483 1 -2 -3 4 76.1810 4.5772 1 -2 5 4 86.7425 4.6079 3 2 3 -4 92.1989 4.5862 1 -3 -2 4 86.1637 5.9855 2 -3 -2 4 90.7276 5.0323 1 5 -3 4 77.0946 4.7918 4 5 -3 4 89.2180 4.1355 3 -2 5 4 78.5693 6.4204 2 -5 2 -4 80.1610 5.9565 2 3 -5 -4 83.8224 5.7861 1 -5 2 -4 71.8946 5.7081 1 2 3 -4 77.4858 4.4835 3 1 -5 -4 85.5848 5.6947 1 5 -1 4 73.4934 4.7905 4 -5 4 -4 90.3175 6.1155 1 1 -5 -4 87.3723 6.1150 2 -4 5 4 93.3113 6.9326 2 -5 4 -4 84.0096 4.2405 3 4 1 -4 81.9850 4.2568 3 -5 4 -4 73.6030 6.1966 2 5 -1 4 87.6559 4.1077 3 -4 5 4 79.3498 4.4249 3 -1 -4 4 87.1974 6.0990 2 -5 1 -4 79.8623 5.7422 1 -4 -1 4 76.7516 5.9334 2 -5 1 -4 87.1523 5.9187 2 5 -4 4 79.4275 4.7378 4 4 -5 -4 78.0194 5.7150 1 1 4 -4 86.3660 4.5967 3 -1 5 4 87.7091 4.6131 3 -4 -1 4 75.4102 5.2124 1 0 -5 -4 64.3095 4.7907 1 0 -5 4 72.9796 5.4278 2 0 -5 -4 71.1476 5.3395 2 5 0 4 69.1209 4.2196 4 -5 5 -4 65.2518 3.7162 3 -5 5 4 68.8209 3.7472 3 -5 5 -4 71.8317 5.8983 2 -5 5 4 67.7392 5.9933 2 5 0 4 71.8933 3.5562 3 -5 5 -4 65.6838 5.2123 1 0 -5 4 67.7260 3.9911 1 -5 0 4 70.9440 4.9040 1 0 5 -4 66.4307 3.9554 3 -5 0 4 70.4795 3.4712 3 -5 0 -4 58.6136 4.8168 1 5 -5 -4 69.0689 5.1054 1 -5 0 4 74.0765 5.5402 2 0 5 4 72.7016 4.0070 3 5 -5 4 67.3979 4.0409 4 -5 0 -4 65.1194 5.0381 2 -1 -5 -4 7.62921 1.76302 2 5 1 4 10.3013 0.8706 3 -1 -5 -4 9.69404 1.64720 1 1 -6 4 9.52999 1.32873 1 -5 6 -4 4.21939 1.45717 1 1 -6 4 5.12883 1.63297 2 -5 6 -4 10.3383 1.1587 3 -5 6 -4 9.47199 2.39105 2 -6 5 4 11.5332 0.9369 3 -6 5 4 9.75794 2.45990 2 -5 -1 -4 9.09955 1.78529 1 -6 1 4 9.06835 0.70478 3 1 5 4 7.07645 1.08936 3 -5 -1 -4 8.62080 1.69192 2 -6 1 4 8.82718 2.00672 2 -1 6 -4 9.31871 1.24035 3 6 -5 -4 9.19731 1.85672 1 5 2 4 18.4811 1.4077 3 -5 7 -4 18.2514 1.5734 3 -2 -5 -4 17.4769 2.3108 1 2 -7 4 15.2898 2.7041 2 -7 5 4 17.5113 1.2487 3 -5 7 -4 14.2789 3.0035 2 -7 5 4 18.1166 3.3574 2 2 -7 4 16.9702 1.8792 1 7 -2 -4 20.7220 2.6111 1 -2 -5 -4 17.8635 2.7092 2 5 -7 4 14.0335 2.1810 1 -7 2 4 17.5056 1.0704 3 2 5 4 19.8987 1.6482 3 -5 -2 -4 20.6701 2.7115 2 -5 -2 -4 22.3215 2.7606 1 -7 2 4 19.4520 3.2836 2 7 -5 -4 15.7451 2.5829 1 -2 7 -4 17.8067 1.7023 3 5 3 4 40.3226 2.5757 3 3 -8 4 48.7196 3.5539 1 -5 8 -4 38.2841 2.7103 3 8 -3 -4 44.3372 3.8288 1 -5 8 -4 45.1064 4.9786 2 -3 -5 -4 37.5012 3.8719 2 -8 5 4 29.9999 4.8436 2 -3 -5 -4 39.3869 3.3932 1 -8 5 4 40.9349 2.2445 3 3 -8 4 35.3607 4.1570 2 5 -8 4 39.7722 3.5433 1 -5 -3 -4 36.0772 3.7400 2 -8 3 4 40.1667 1.9917 3 -5 -3 -4 42.5070 3.6578 1 3 5 4 34.6061 2.6501 3 -8 3 4 29.0384 4.5542 2 8 -5 -4 40.8226 3.8878 1 -3 8 -4 36.2819 2.7912 3 -5 9 -4 115.023 6.680 3 9 -4 -4 122.386 8.448 1 -4 -5 -4 115.893 8.654 2 -9 5 4 128.150 10.145 2 4 -9 4 126.942 9.456 2 5 4 4 104.347 6.345 3 4 -9 4 117.009 7.840 1 -4 -5 -4 117.459 7.821 1 4 5 4 126.143 6.600 3 -5 -4 -4 127.093 8.809 2 -9 4 4 117.388 9.741 2 9 -5 -4 134.961 8.747 1 -4 9 -4 116.786 6.779 3 -5 -4 -4 112.933 7.838 1 5 -9 4 126.883 8.098 1 -5 -5 -4 17.6987 2.7989 1 5 5 4 19.2694 1.8273 3 10 -5 -4 24.9662 3.5912 1 -10 5 4 12.9297 3.6995 2 -5 10 -4 19.2172 1.9492 3 5 -10 4 28.8253 4.4829 2 5 -10 4 19.4375 3.0081 1 -5 -5 -4 18.8021 3.2841 2 3 -6 -4 504.377 28.067 1 -6 3 -4 485.624 29.990 2 6 -3 4 489.742 26.464 4 -3 6 4 490.320 24.566 3 3 3 -4 482.045 24.437 3 -3 -3 4 533.211 26.857 1 -6 3 -4 545.331 28.502 1 -3 -3 4 550.735 29.846 2 -3 6 4 484.096 30.500 2 6 -3 4 541.161 24.012 3 -6 4 -4 554.044 31.865 1 -2 -4 4 547.692 29.988 1 2 -6 -4 590.152 29.268 4 4 2 -4 594.970 27.523 3 -4 6 4 582.721 34.574 2 2 -6 -4 605.326 31.561 1 -6 4 -4 542.269 33.900 2 -4 6 4 593.374 27.707 3 6 -2 4 563.094 27.132 3 6 -2 4 595.889 29.989 4 -6 2 -4 631.906 31.931 1 6 -4 4 572.072 29.854 4 2 4 -4 562.781 27.728 3 6 -4 4 572.406 27.181 3 4 -6 -4 572.881 31.583 1 2 4 -4 623.886 30.042 1 -2 6 4 599.117 27.837 3 -4 -2 4 542.569 30.662 1 -2 6 4 547.270 34.139 2 -6 2 -4 575.273 33.580 2 1 -6 -4 312.456 17.152 1 -6 5 -4 287.981 18.893 2 -6 5 -4 305.528 14.447 3 -5 6 4 264.825 19.073 2 1 -6 -4 276.701 18.299 2 -6 5 -4 302.635 17.651 1 -1 -5 4 307.010 15.667 1 -5 6 4 307.614 14.685 3 -1 -5 4 299.315 18.404 2 6 -1 4 295.279 14.215 3 6 -1 4 291.836 15.980 4 5 1 -4 308.657 14.417 3 -6 1 -4 288.541 18.152 2 6 -5 4 291.918 15.784 4 -5 -1 4 305.425 16.838 1 1 5 -4 317.885 15.703 1 5 -6 -4 313.975 17.458 1 -1 6 4 312.982 14.936 3 -5 -1 4 279.015 18.281 2 -6 6 -4 231.936 14.472 2 6 0 4 192.090 10.088 3 -6 6 -4 205.020 13.107 1 0 -6 -4 196.158 12.259 1 0 -6 4 239.120 11.432 1 -6 6 4 214.182 10.419 3 -6 6 -4 208.245 10.405 3 0 -6 4 208.179 13.518 2 0 -6 -4 231.361 13.669 2 -6 6 4 211.109 14.540 2 6 -6 -4 206.579 12.777 1 0 6 4 210.119 10.735 3 -6 0 4 199.706 10.033 3 -6 0 4 194.262 13.483 2 -6 0 -4 210.557 13.249 2 -6 0 4 208.369 12.517 1 -6 0 -4 201.937 12.642 1 0 6 -4 206.208 10.738 3 6 -6 4 216.367 11.257 4 -7 6 4 132.438 6.811 3 1 -7 4 135.113 7.832 1 -1 -6 -4 132.490 8.413 1 1 -7 4 133.589 9.609 2 -6 7 -4 134.097 7.026 3 -6 7 -4 126.521 10.117 2 6 1 4 134.446 6.722 3 -7 6 4 130.957 10.402 2 -1 -6 -4 143.232 9.434 2 -7 1 4 137.285 6.486 3 -7 1 4 125.203 9.578 2 -7 1 4 126.584 8.844 1 1 6 4 128.182 7.201 3 -1 7 -4 128.559 7.275 3 7 -6 -4 144.333 9.164 1 -6 -1 -4 138.184 9.210 2 6 -7 4 129.936 7.394 4 -6 -1 -4 134.975 8.692 1 6 -7 4 136.257 8.625 1 -2 -6 -4 93.8905 6.4609 1 -6 8 -4 105.832 5.535 3 -8 6 4 87.9570 8.2854 2 -6 8 -4 90.2405 8.1512 2 -2 -6 -4 100.050 7.462 2 2 -8 4 96.0620 7.7422 2 6 2 4 92.5964 5.1127 3 2 -8 4 99.1449 6.2707 1 8 -2 -4 96.8898 6.7923 1 -8 6 4 96.0107 5.0309 3 -6 -2 -4 92.9785 6.7752 1 8 -6 -4 97.7348 7.2250 1 6 -8 4 91.7268 6.7070 1 -8 2 4 101.956 4.662 3 -2 8 -4 90.9550 5.6010 3 2 6 4 96.5122 5.5611 3 -6 -2 -4 90.7150 7.1179 2 -8 2 4 96.9074 7.9971 2 -3 -6 -4 86.4407 7.4134 2 3 -9 4 99.7536 8.0777 2 -9 6 4 109.393 5.046 3 9 -3 -4 88.6242 6.9694 1 -6 9 -4 98.3281 5.6550 3 3 -9 4 105.915 6.735 1 -9 6 4 84.5029 8.5076 2 -3 -6 -4 88.5140 6.5412 1 -6 9 -4 96.2106 8.6987 2 6 3 4 93.1856 5.3042 3 -6 -3 -4 98.5342 7.4732 2 -3 9 -4 95.2561 5.7951 3 -9 3 4 100.571 8.441 2 6 -9 4 104.180 7.108 1 9 -6 -4 97.3568 7.4527 1 -6 -3 -4 88.3406 6.8865 1 3 6 4 102.339 5.674 3 -6 10 -4 161.382 9.037 3 -10 6 4 163.804 13.120 2 4 -10 4 179.235 10.751 1 6 4 4 168.831 8.773 3 4 -10 4 169.335 12.375 2 -4 -6 -4 178.038 10.576 1 -6 10 -4 166.521 13.095 2 -4 -6 -4 166.346 11.739 2 10 -4 -4 167.293 11.123 1 10 -6 -4 161.337 11.320 1 -6 -4 -4 165.225 11.608 2 4 6 4 170.010 9.020 3 -10 4 4 164.361 12.887 2 6 -10 4 164.521 10.819 1 -4 10 -4 158.595 9.153 3 -6 -4 -4 165.946 10.768 1 -6 11 -4 76.4837 5.0148 3 11 -5 -4 87.6360 6.9091 1 -11 6 4 73.0042 8.0160 2 -5 -6 -4 92.2496 6.2830 1 5 -11 4 80.4786 7.4872 2 -5 -6 -4 76.1063 6.8312 2 5 -11 4 80.8423 6.2586 1 6 5 4 72.6296 4.7070 3 6 -11 4 76.5418 7.3830 2 -5 11 -4 72.6111 4.9940 3 5 6 4 82.0023 4.9304 3 -6 -5 -4 79.6791 6.2251 1 11 -6 -4 85.7373 6.9655 1 -11 5 4 74.5067 8.0457 2 6 -11 4 73.7531 6.2845 1 -6 -5 -4 70.3449 6.7348 2 6 -12 4 26.1773 4.6643 2 -6 -6 -4 23.0772 4.0480 2 6 -12 4 25.9261 3.9080 1 12 -6 -4 26.8465 4.3074 1 -6 12 -4 26.4688 2.6913 3 -12 6 4 39.2742 6.4996 2 6 6 4 32.4882 2.6446 3 -3 -4 4 128.129 7.580 1 7 -3 4 138.369 7.750 4 -4 7 4 126.428 10.173 2 -7 4 -4 146.002 10.001 2 -7 4 -4 133.291 9.339 1 3 -7 -4 123.497 8.779 1 4 3 -4 136.086 7.073 3 -4 7 4 135.593 7.237 3 7 -3 4 142.926 6.520 3 -3 -4 4 133.513 9.345 2 -7 3 -4 145.397 9.837 2 -7 3 -4 137.473 9.287 1 7 -4 4 137.133 6.573 3 3 4 -4 128.401 7.124 3 -4 -3 4 150.805 7.999 1 -3 7 4 137.116 10.225 2 7 -4 4 135.182 7.681 4 4 -7 -4 134.337 8.963 1 -4 -3 4 133.755 9.353 2 -3 7 4 131.418 7.263 3 -5 7 4 268.665 13.588 3 -2 -5 4 271.764 17.121 2 2 -7 -4 288.636 17.382 2 7 -2 4 268.623 12.882 3 7 -2 4 272.342 14.763 4 5 2 -4 275.600 13.344 3 -5 7 4 289.748 18.355 2 -7 5 -4 279.560 17.787 2 -7 5 -4 280.276 16.641 1 -2 -5 4 273.271 14.425 1 2 -7 -4 268.490 15.939 1 -5 -2 4 265.365 17.058 2 -5 -2 4 272.384 15.375 1 -7 2 -4 264.759 16.254 1 2 5 -4 269.279 13.671 3 -7 2 -4 271.612 17.186 2 5 -7 -4 272.212 16.196 1 -2 7 4 284.236 13.804 3 1 -7 -4 76.2635 6.0280 2 7 -1 4 65.8540 4.4699 4 -7 6 -4 63.9066 6.3192 2 -7 6 -4 72.3171 3.8365 3 -1 -6 4 71.8340 4.0271 1 -6 7 4 69.4747 6.6358 2 -7 6 -4 71.8219 6.0516 1 -6 7 4 70.3492 4.0461 3 6 1 -4 71.3264 3.7290 3 -1 -6 4 60.8318 5.6321 2 1 -7 -4 74.9488 5.4109 1 7 -1 4 69.0722 3.5132 3 7 -6 4 65.4910 4.2551 4 -7 1 -4 63.1534 5.6206 2 -1 7 4 71.2956 4.3039 3 1 6 -4 69.3644 4.2262 3 -7 1 -4 76.2390 5.8608 1 6 -7 -4 73.0322 5.6754 1 -6 -1 4 71.0731 5.9049 2 -6 -1 4 77.9771 5.3676 1 0 -7 4 10.1704 1.2404 1 -7 7 4 8.13497 1.08642 3 7 0 4 8.28308 0.80036 3 0 -7 -4 6.69681 1.87618 2 0 -7 -4 8.10296 1.72181 1 -7 7 4 2.20072 1.80509 2 -7 7 -4 4.02028 1.65043 1 0 -7 4 8.33535 2.08606 2 -7 7 -4 8.99123 1.11080 3 -7 7 -4 4.57126 2.12711 2 7 -7 4 8.37407 1.13577 4 -7 0 -4 10.9443 2.1632 2 -7 0 4 10.0134 0.7555 3 0 7 4 7.59218 1.24497 3 -7 0 4 8.72811 2.19624 2 -7 0 -4 8.77048 1.99464 1 -7 0 4 6.85955 1.83631 1 7 -7 -4 15.5197 2.6565 1 0 7 -4 6.47645 1.18654 3 1 -8 4 163.575 9.302 1 7 1 4 162.227 7.974 3 -1 -7 -4 160.187 11.157 2 -7 8 -4 150.961 12.065 2 -8 7 4 163.081 12.474 2 1 -8 4 169.624 11.488 2 -7 8 -4 160.744 8.358 3 -8 7 4 153.443 8.106 3 7 -8 4 161.607 10.289 1 -1 8 -4 148.434 8.637 3 -7 -1 -4 162.285 10.974 2 -8 1 4 159.422 10.615 1 -7 -1 -4 150.389 10.400 1 -8 1 4 154.697 11.437 2 1 7 4 167.023 8.683 3 8 -7 -4 168.120 10.871 1 7 -8 4 159.816 8.810 4 -9 7 4 115.314 5.848 3 -7 9 -4 133.921 10.120 2 -2 -7 -4 108.398 7.406 1 -9 7 4 105.973 9.803 2 7 2 4 105.766 5.856 3 -2 -7 -4 111.849 8.576 2 -7 9 -4 110.459 6.285 3 2 -9 4 124.481 7.330 1 9 -2 -4 120.061 7.936 1 2 -9 4 102.939 8.724 2 2 7 4 103.829 6.352 3 -2 9 -4 110.531 6.563 3 9 -7 -4 110.728 8.330 1 -7 -2 -4 115.052 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62.7150 5.8462 1 9 -9 4 56.6208 5.2774 1 -10 9 4 140.238 13.283 2 1 -10 4 166.214 12.339 2 -1 -9 -4 163.426 12.121 2 -9 10 -4 154.598 13.220 2 -9 10 -4 177.172 8.889 3 -1 -9 -4 180.194 10.630 1 -9 -1 -4 158.661 11.329 1 10 -9 -4 171.702 11.895 1 1 9 4 159.520 9.192 3 9 -10 4 164.854 9.188 4 9 -10 4 161.140 11.255 1 -9 -1 -4 180.825 12.255 2 -10 1 4 140.092 12.158 2 -9 11 -4 60.5317 8.0898 2 11 -2 -4 53.2115 5.0893 1 -11 9 4 46.2612 7.6601 2 2 -11 4 53.9611 6.0173 2 -2 -9 -4 64.1658 6.0404 2 -9 11 -4 54.0758 3.7361 3 11 -9 -4 46.8398 6.1805 1 -9 -2 -4 56.4515 5.5938 1 -9 -2 -4 55.5445 5.7571 2 -2 11 -4 50.1518 3.9662 3 2 9 4 56.3174 4.0948 3 9 -11 4 62.6976 5.7237 1 -11 2 4 37.1731 6.1948 2 -12 9 4 10.6931 4.0740 2 -9 12 -4 22.5434 2.4758 3 12 -3 -4 21.9429 3.6458 1 -3 -9 -4 25.2010 4.2766 2 -9 12 -4 19.6932 4.6085 2 3 -12 4 17.6110 3.9656 2 3 9 4 19.7998 2.5448 3 -9 -3 -4 17.2135 3.5079 1 -3 12 -4 21.7636 2.6262 3 -12 3 4 9.44732 3.56637 2 12 -9 -4 14.5319 3.3919 1 9 -12 4 20.5673 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8.281 3 0 4 -10 172.270 9.146 1 -4 0 10 168.486 8.330 3 0 4 10 173.744 8.848 4 4 1 10 294.616 14.586 3 -1 -4 -10 287.695 17.231 1 4 1 10 304.120 15.861 4 -5 4 10 310.993 14.661 3 -4 5 -10 307.295 17.116 1 -1 -4 -10 288.014 17.680 2 -5 4 10 309.318 19.053 2 5 -1 -10 294.930 16.909 1 1 -5 10 286.339 17.957 2 4 -5 10 323.399 14.513 3 1 4 10 292.748 14.786 3 4 -5 10 294.534 17.756 2 -4 -1 -10 285.690 17.115 1 -1 5 -10 308.610 16.197 1 -5 1 10 297.610 14.484 3 -5 1 10 291.192 18.450 2 1 4 10 294.358 15.578 4 5 -4 -10 274.597 17.363 1 -4 -1 -10 303.800 17.280 2 -1 5 -10 285.696 14.733 3 2 -6 10 113.105 7.509 2 -4 6 -10 97.0807 5.5209 3 4 2 10 104.539 5.510 3 6 -2 -10 99.2021 6.9662 1 -6 4 10 100.458 5.425 3 -2 -4 -10 105.470 6.982 2 4 2 10 84.9355 5.8167 4 -2 -4 -10 107.197 7.180 1 -4 6 -10 105.054 7.027 1 -4 -2 -10 92.1654 6.5734 2 2 4 10 104.573 5.659 3 -6 2 10 101.284 5.338 3 4 -6 10 93.4853 7.1414 2 -6 2 10 90.6946 7.7308 2 6 -4 -10 97.3429 7.2710 1 -4 -2 -10 107.172 7.155 1 -2 6 -10 104.786 6.395 1 -2 6 -10 106.925 5.724 3 2 4 10 104.379 5.804 4 -3 -4 -10 43.6173 4.1130 1 -3 -4 -10 42.8295 3.8665 2 3 -7 10 39.9738 4.2227 2 -7 4 10 35.1394 5.2786 2 -4 7 -10 53.0622 4.2429 1 -7 4 10 49.8324 2.8803 3 4 3 10 43.3732 2.9619 3 -4 7 -10 44.0277 3.0526 3 4 3 10 48.7515 3.2588 4 7 -3 -10 45.1312 4.2651 1 -7 3 10 39.0743 4.7007 2 -3 7 -10 47.1379 3.1543 3 7 -4 -10 34.1283 4.0273 1 3 4 10 49.3296 3.1121 3 4 -7 10 49.1076 4.4599 2 -4 -3 -10 48.8478 4.2553 1 3 4 10 51.6880 3.2328 4 -3 7 -10 48.8112 3.9148 1 -4 -3 -10 46.0741 3.8597 2 -7 3 10 46.2622 2.8107 3 -4 -4 -10 178.043 11.381 1 -4 -4 -10 190.348 11.562 2 8 -4 -10 182.597 11.776 1 -8 4 10 177.552 13.281 2 -4 8 -10 173.363 9.453 3 -8 4 10 171.359 8.972 3 4 4 10 182.132 9.384 3 4 -8 10 173.427 12.147 2 -3 5 10 43.2160 2.8130 3 5 -2 10 39.4314 2.9479 4 3 2 -10 41.2933 2.9419 1 -5 3 -10 46.4144 3.9501 1 -2 -3 10 40.0379 2.5520 3 -2 -3 10 44.9553 3.8709 2 5 -2 10 42.1706 2.5685 3 -3 5 10 41.5791 4.3383 2 2 -5 -10 42.0765 3.9977 1 -5 3 -10 48.4941 3.9160 2 -5 2 -10 42.5104 3.8652 1 -3 -2 10 42.5090 2.5603 3 -2 5 10 40.0349 2.7835 3 2 3 -10 48.0909 2.6385 1 -2 5 10 43.6226 2.4525 4 5 -3 10 42.8816 2.5529 3 -2 5 10 46.4415 4.3333 2 3 -5 -10 47.9780 4.2125 1 -5 2 -10 32.9890 3.4062 2 -3 -2 10 35.3287 3.6837 2 -1 -4 10 136.435 8.672 2 5 -1 10 124.102 7.246 4 -5 4 -10 122.035 8.570 2 4 1 -10 119.548 7.553 1 -4 5 10 134.874 9.627 2 1 -5 -10 126.361 8.563 1 5 -1 10 125.312 6.504 3 -5 4 -10 129.694 8.475 1 -4 5 10 121.465 6.694 3 1 4 -10 126.878 6.714 3 4 -5 -10 120.919 8.624 1 -4 -1 10 125.145 6.455 3 -1 5 10 135.809 6.745 4 -5 1 -10 127.293 8.414 1 -4 -1 10 117.513 8.647 2 5 -4 10 125.971 6.428 3 -5 1 -10 119.384 8.024 2 -1 5 10 124.425 6.794 3 5 0 -10 84.0661 5.5627 1 0 -5 10 80.8181 6.1205 2 -5 5 -10 80.1207 6.2733 2 0 -5 -10 79.8950 6.0403 1 -5 5 10 77.3489 6.9189 2 5 0 10 78.6770 4.9444 4 5 0 10 78.5631 4.4046 3 0 -5 -10 91.3999 6.1022 2 -5 5 10 75.1864 4.5104 3 -5 5 -10 84.9689 6.0948 1 0 5 -10 75.4989 4.6099 3 5 -5 -10 84.6757 6.3621 1 0 5 10 80.1120 4.6959 3 0 5 10 79.7299 4.5457 4 5 -5 10 83.4731 4.3439 3 0 5 -10 78.8985 4.5614 1 -5 0 10 80.9633 4.3578 3 -5 0 10 72.0529 6.2735 2 -5 0 -10 81.7772 5.5845 2 -5 0 -10 86.0804 6.0818 1 -1 -5 -10 79.2662 5.6439 2 -6 5 10 71.1341 6.6334 2 -5 6 -10 74.5189 5.7872 1 1 -6 10 71.7549 5.7818 2 -1 -5 -10 66.4944 5.4985 1 -5 6 -10 80.4486 6.2796 2 5 1 10 72.5897 4.5546 4 5 1 10 70.6399 4.0670 3 1 -6 10 71.7638 4.2494 1 6 -1 -10 69.0498 5.2964 1 -6 5 10 68.6273 4.0898 3 1 5 10 72.8425 4.3365 3 -5 -1 -10 72.4484 5.1898 2 -6 1 10 72.4309 3.9656 3 5 -6 10 69.2581 3.9502 3 -5 -1 -10 62.8588 5.4210 1 1 5 10 75.3365 4.2736 4 -6 1 10 66.2588 6.0759 2 6 -5 -10 67.8292 5.7997 1 -1 6 -10 74.6263 4.3752 3 2 -7 10 1.85832 0.74984 1 5 2 10 1.79337 0.59020 3 -5 7 -10 1.34028 0.57797 3 -2 -5 -10 2.48171 1.19742 2 2 -7 10 2.88359 1.28278 2 -7 5 10 1.14400 1.29826 2 -5 7 -10 3.90083 1.52223 1 7 -2 -10 3.63742 1.39508 1 -7 5 10 0.91266 0.53157 3 -2 -5 -10 2.45714 1.20596 1 5 2 10 1.37073 0.66511 4 -5 -2 -10 3.96086 1.48733 1 7 -5 -10 2.30885 1.30556 1 -2 7 -10 2.48668 0.74675 3 2 5 10 2.39518 0.79669 3 -7 2 10 1.61106 1.50477 2 5 -7 10 2.89056 1.41918 2 -5 -2 -10 1.35574 0.96384 2 -7 2 10 1.87606 0.59792 3 2 5 10 1.48517 0.60118 4 -8 5 10 145.059 11.493 2 -3 -5 -10 150.564 9.810 1 8 -3 -10 154.768 9.977 1 -5 8 -10 142.602 7.886 3 -3 -5 -10 151.684 9.941 2 5 3 10 143.965 7.750 3 5 3 10 144.838 8.462 4 3 -8 10 152.788 8.716 1 -5 8 -10 138.033 9.677 1 3 -8 10 151.634 10.584 2 -8 5 10 151.514 7.576 3 -5 -3 -10 143.293 9.657 2 8 -5 -10 133.106 9.932 1 3 5 10 138.404 7.877 3 -3 8 -10 155.677 8.106 3 -5 -3 -10 141.722 9.758 1 -8 3 10 142.177 7.452 3 -8 3 10 144.255 11.198 2 5 -8 10 142.588 10.393 2 9 -4 -10 167.345 11.982 1 -4 -5 -10 192.462 11.958 1 5 4 10 194.494 9.749 3 4 -9 10 196.887 13.073 2 4 -9 10 177.456 10.914 1 -9 5 10 184.826 9.270 3 -4 -5 -10 176.551 12.085 2 -5 9 -10 177.073 9.804 3 5 -9 10 190.037 12.962 2 5 -9 10 178.871 11.146 1 -5 -4 -10 191.325 12.045 1 -5 -4 -10 192.731 12.159 2 4 5 10 175.245 9.724 3 9 -5 -10 182.904 12.350 1 -9 4 10 191.920 14.039 2 -4 9 -10 182.326 9.926 3 -5 -5 -10 76.8776 6.8132 2 -5 -5 -10 87.8938 6.9819 1 5 5 10 91.9797 5.3307 3 5 -10 10 92.9164 7.7856 2 10 -5 -10 87.8789 7.3638 1 -10 5 10 82.7653 8.6792 2 -5 10 -10 89.3566 5.4857 3 6 -3 10 774.132 35.840 3 -3 -3 10 702.428 35.863 3 -3 6 10 758.575 38.279 4 6 -3 10 733.636 39.122 4 -3 6 10 776.133 44.384 2 -6 3 -10 676.330 41.028 1 -3 6 10 701.705 36.195 3 3 -6 -10 715.211 41.311 1 -3 -3 10 723.526 43.461 2 -6 3 -10 871.764 43.579 2 3 3 -10 873.595 39.315 1 6 -2 10 581.593 26.963 3 -6 4 -10 550.784 31.429 1 -2 -4 10 568.170 32.964 2 2 -6 -10 559.970 31.517 1 6 -2 10 538.543 29.455 4 -4 6 10 550.187 27.275 3 -4 6 10 550.666 33.978 2 -6 4 -10 460.124 32.683 2 4 2 -10 513.313 29.837 1 6 -4 10 566.953 29.505 4 -6 2 -10 569.673 31.391 1 -4 -2 10 579.520 26.963 3 -2 6 10 665.677 34.064 2 -4 -2 10 541.818 33.051 2 -2 6 10 655.302 28.761 4 4 -6 -10 566.174 31.639 1 -6 2 -10 562.034 32.612 2 -2 6 10 576.390 27.414 3 6 -4 10 574.903 26.903 3 2 4 -10 559.884 27.221 3 5 1 -10 369.387 20.651 1 -1 -5 10 377.743 22.800 2 1 -6 -10 342.112 22.544 2 6 -1 10 378.447 18.228 3 -5 6 10 397.539 18.576 3 6 -1 10 396.506 20.117 4 -5 6 10 353.316 23.779 2 1 -6 -10 366.077 21.729 1 -6 5 -10 385.872 23.042 2 -6 5 -10 371.721 21.764 1 6 -5 10 366.228 18.167 3 -1 6 10 384.881 18.704 3 -5 -1 10 373.480 23.006 2 1 5 -10 355.980 18.557 3 5 -6 -10 373.902 22.049 1 -6 1 -10 410.411 21.989 1 -5 -1 10 392.793 18.240 3 -6 1 -10 383.974 22.279 2 -1 6 10 384.331 19.424 4 0 -6 10 209.316 14.202 2 6 0 10 230.845 11.077 3 6 0 -10 217.293 12.999 1 -6 6 10 213.760 11.226 3 0 -6 -10 216.820 13.698 1 -6 6 -10 219.627 13.884 1 0 -6 -10 260.820 14.435 2 6 0 10 218.456 12.253 4 -6 6 -10 216.508 14.609 2 -6 6 10 240.877 15.732 2 0 6 10 216.329 11.464 3 -6 0 10 212.882 10.962 3 -6 0 -10 222.103 13.728 2 0 6 -10 229.235 11.501 3 6 -6 10 220.289 10.983 3 -6 0 -10 223.465 13.828 1 -6 0 10 221.845 14.726 2 6 -6 -10 226.970 14.151 1 -7 6 10 182.868 13.803 2 6 1 10 187.558 9.457 3 7 -1 -10 193.105 11.550 1 -7 6 10 200.700 9.590 3 1 -7 10 177.730 12.464 2 -1 -6 -10 185.621 12.232 2 -1 -6 -10 198.126 12.001 1 6 1 10 185.863 10.506 4 -6 7 -10 181.402 12.895 2 -6 7 -10 192.881 12.173 1 7 -6 -10 174.735 12.146 1 -7 1 10 188.698 9.329 3 -6 -1 -10 185.142 11.802 2 1 6 10 183.010 9.842 3 -1 7 -10 173.782 9.791 3 -6 -1 -10 187.984 12.001 1 -7 1 10 176.091 12.935 2 -8 6 10 192.819 9.571 3 8 -2 -10 195.826 11.988 1 -6 8 -10 196.345 12.385 1 6 2 10 175.250 10.576 4 -2 -6 -10 194.092 12.470 2 -8 6 10 158.028 13.647 2 -2 -6 -10 176.496 11.843 1 -6 8 -10 185.614 9.762 3 6 2 10 193.555 9.641 3 2 -8 10 181.643 12.763 2 -6 -2 -10 189.355 12.115 1 8 -6 -10 180.903 12.400 1 2 6 10 205.356 10.096 3 -8 2 10 192.757 9.413 3 -2 8 -10 178.768 9.989 3 -6 -2 -10 191.246 12.089 2 -8 2 10 177.238 13.423 2 -9 6 10 92.9160 9.6290 2 -3 -6 -10 110.379 8.093 1 -6 9 -10 120.911 6.491 3 9 -3 -10 105.870 8.155 1 6 3 10 112.340 6.232 3 -9 6 10 107.949 5.974 3 -3 -6 -10 96.6061 8.0625 2 3 -9 10 110.539 8.928 2 3 6 10 119.052 6.542 3 -6 -3 -10 113.446 8.285 1 9 -6 -10 103.930 8.515 1 6 -9 10 116.752 8.922 2 -9 3 10 118.836 9.797 2 -3 9 -10 119.385 6.676 3 -6 -3 -10 118.152 8.156 2 6 4 10 134.585 7.856 3 4 -10 10 139.995 11.040 2 -4 -6 -10 159.998 10.547 2 10 -4 -10 145.833 10.465 1 -10 6 10 139.469 12.233 2 -6 10 -10 143.177 8.126 3 6 -10 10 146.501 11.093 2 4 6 10 144.076 8.130 3 -4 10 -10 153.638 8.374 3 -6 -4 -10 154.651 10.304 2 10 -6 -10 146.718 10.731 1 6 -10 10 148.143 9.583 1 -10 4 10 139.993 11.961 2 -6 -4 -10 145.682 10.206 1 5 -11 10 77.3496 7.5556 2 -5 -6 -10 73.0114 6.6403 1 -5 -6 -10 92.1917 7.1362 2 11 -5 -10 67.2950 6.9189 1 -11 6 10 89.3260 9.1211 2 6 5 10 83.1205 5.1160 3 -6 11 -10 82.8849 5.3261 3 -11 5 10 55.0726 8.5509 2 6 -11 10 93.5117 8.0242 2 5 6 10 87.9566 5.2706 3 -6 -5 -10 84.6584 6.9950 2 11 -6 -10 95.4031 7.7329 1 -5 11 -10 78.1124 5.3109 3 -6 -5 -10 85.2964 7.0544 1 6 6 10 52.2446 3.7168 3 6 -12 10 41.6843 6.0765 2 -6 -6 -10 45.0988 5.2302 2 -6 12 -10 44.1108 3.6967 3 12 -6 -10 55.6734 5.8200 1 -12 6 10 45.4359 7.6018 2 -6 -6 -10 48.8582 5.2310 1 4 3 -10 233.606 12.720 1 -7 4 -10 252.210 15.039 1 -4 7 10 200.516 15.731 2 -3 -4 10 230.545 15.137 2 7 -3 10 240.098 11.630 3 3 -7 -10 247.288 14.937 1 -7 4 -10 232.908 15.228 2 -4 7 10 241.912 12.123 3 7 -3 10 235.670 13.047 4 4 -7 -10 245.200 14.964 1 -7 3 -10 267.156 15.334 2 -4 -3 10 242.746 15.268 2 -4 -3 10 239.880 11.721 3 -3 7 10 225.204 15.832 2 7 -4 10 224.597 11.572 3 -7 3 -10 233.975 14.819 1 -3 7 10 227.854 12.111 3 3 4 -10 240.724 11.964 3 7 -4 10 234.275 13.015 4 5 2 -10 103.969 6.236 1 -5 7 10 91.3520 8.3736 2 -7 5 -10 110.437 7.776 1 7 -2 10 93.3283 6.0731 4 2 -7 -10 120.918 7.954 1 -5 7 10 97.7999 5.6298 3 -2 -5 10 98.4763 7.5901 2 -7 5 -10 101.787 7.879 2 7 -2 10 97.9038 5.2506 3 -7 2 -10 105.394 7.629 1 -5 -2 10 102.148 5.314 3 5 -7 -10 103.122 7.825 1 2 5 -10 110.399 5.758 3 -2 7 10 96.7938 5.7572 3 -5 -2 10 91.5502 7.5941 2 7 -5 10 99.4458 5.2292 3 -7 2 -10 90.1554 7.2765 2 7 -5 10 90.5390 6.0011 4 -7 6 -10 223.033 15.239 2 -7 6 -10 225.965 14.562 1 7 -1 10 226.150 11.306 3 -1 -6 10 229.421 14.926 2 -6 7 10 244.185 16.434 2 1 -7 -10 226.627 14.287 1 -6 7 10 224.743 11.643 3 1 -7 -10 235.176 14.883 2 6 1 -10 223.082 13.165 1 7 -6 10 224.322 12.637 4 7 -6 10 237.328 11.294 3 6 -7 -10 213.115 14.490 1 -7 1 -10 232.994 14.513 2 -1 7 10 217.702 11.844 3 -6 -1 10 226.561 11.311 3 1 6 -10 235.219 11.851 3 -6 -1 10 234.485 15.283 2 -7 1 -10 244.941 14.532 1 0 -7 10 55.2674 5.0112 2 -7 7 -10 51.4389 5.0489 1 -7 7 10 46.0709 3.1524 3 7 0 10 47.5522 2.9974 3 -7 7 10 57.1634 6.1228 2 7 0 10 45.3757 3.5531 4 7 0 -10 51.0496 4.2260 1 0 -7 -10 42.5715 4.5332 1 0 -7 -10 60.4556 5.0216 2 -7 7 -10 49.7872 5.2552 2 0 7 10 55.4002 3.5847 3 -7 0 10 43.6402 4.9122 2 -7 0 -10 38.8816 4.4788 1 -7 0 10 54.6754 3.0073 3 7 -7 10 48.6895 2.9382 3 -7 0 -10 46.5264 4.3558 2 0 7 -10 54.2950 3.5221 3 7 -7 -10 45.6843 4.8520 1 -8 7 10 88.4150 5.0562 3 -1 -7 -10 96.3477 7.1803 2 -1 -7 -10 94.1370 7.0191 1 7 1 10 97.7683 5.0530 3 7 1 10 90.5831 5.7893 4 1 -8 10 90.5685 7.4352 2 -8 7 10 90.7892 8.6499 2 -7 8 -10 91.7181 7.4294 1 -7 8 -10 80.5577 5.0367 3 8 -1 -10 89.8050 6.6210 1 -7 8 -10 81.2353 7.7053 2 -8 1 10 102.715 8.214 2 -7 -1 -10 99.7811 7.3675 1 -7 -1 -10 89.5623 6.7980 2 8 -7 -10 88.8140 7.3769 1 -1 8 -10 88.7909 5.4821 3 1 7 10 79.7169 5.3427 3 -8 1 10 85.8043 4.8155 3 -9 7 10 185.233 15.415 2 -7 9 -10 230.885 15.188 2 2 -9 10 193.990 14.035 2 -7 9 -10 217.071 13.759 1 -7 9 -10 204.420 10.690 3 7 2 10 199.436 10.478 3 -9 7 10 200.880 10.417 3 9 -2 -10 211.070 13.096 1 -2 -7 -10 216.845 13.163 1 -2 -7 -10 196.666 13.645 2 -7 -2 -10 207.995 13.437 1 9 -7 -10 203.089 13.788 1 -7 -2 -10 207.727 13.412 2 -9 2 10 171.305 14.432 2 -2 9 -10 209.525 11.060 3 2 7 10 219.979 11.029 3 3 -10 10 29.9215 4.6821 2 -10 7 10 39.6640 6.4740 2 10 -3 -10 38.0113 4.1794 1 -3 -7 -10 30.9121 4.3883 2 -7 10 -10 36.3832 2.8212 3 -3 -7 -10 39.6817 4.1158 1 7 3 10 30.7251 2.5262 3 7 -10 10 43.2118 4.0824 1 7 -10 10 37.3597 5.1005 2 -10 3 10 36.8420 5.7787 2 -3 10 -10 31.7923 2.8733 3 10 -7 -10 38.6846 5.1874 1 -7 -3 -10 35.3095 4.7152 1 -7 -3 -10 37.8422 4.0918 2 3 7 10 34.3023 2.8782 3 -4 -7 -10 122.203 9.942 2 -4 -7 -10 136.270 9.674 1 7 4 10 145.361 7.629 3 11 -4 -10 119.607 9.836 1 4 -11 10 122.072 10.704 2 -11 7 10 132.103 12.179 2 -7 11 -10 137.281 7.799 3 -4 11 -10 137.796 7.997 3 7 -11 10 136.083 10.861 2 7 -11 10 136.516 9.423 1 -11 4 10 146.513 12.181 2 -7 -4 -10 149.477 10.263 1 11 -7 -10 140.263 10.648 1 4 7 10 136.224 7.848 3 -7 12 -10 61.3380 4.5110 3 -5 -7 -10 66.5998 6.3998 2 -5 -7 -10 65.1448 6.0344 1 5 -12 10 65.1811 7.0047 2 12 -5 -10 70.6187 6.7456 1 -12 7 10 68.0773 9.3174 2 -7 -5 -10 69.6923 6.4026 1 12 -7 -10 53.2003 7.0170 1 5 7 10 68.0348 4.5867 3 -12 5 10 63.8460 9.0560 2 -5 12 -10 66.0151 4.7044 3 7 -12 10 54.8801 6.6072 2 -7 -5 -10 70.2723 6.4412 2 -6 -7 -10 60.7057 6.0549 2 -7 13 -10 48.2239 3.9414 3 -6 -7 -10 70.1316 6.1558 1 13 -6 -10 45.8129 6.4007 1 -13 7 10 38.1497 7.4054 2 6 -13 10 45.2204 6.8126 2 -7 -6 -10 57.1915 5.8154 2 6 7 10 49.3525 3.8572 3 7 -13 10 48.7723 6.8877 2 -6 13 -10 47.5511 4.0191 3 -7 -6 -10 59.6497 6.1401 1 13 -7 -10 44.8868 6.4244 1 -13 6 10 53.4865 8.3029 2 14 -7 -10 44.3559 6.7149 1 -7 14 -10 55.6514 4.4009 3 7 -14 10 59.8015 7.9711 2 -7 -7 -10 56.3184 6.2497 2 8 -4 10 196.885 9.807 3 -4 -4 10 199.294 13.377 2 4 4 -10 183.054 10.102 3 -8 4 -10 197.584 13.477 2 -4 8 10 204.969 10.478 3 -8 4 -10 196.464 13.143 1 -4 8 10 222.479 14.560 2 4 -8 -10 208.240 13.148 1 8 -4 10 188.917 11.137 4 -5 8 10 0.65330 1.72535 2 -5 8 10 3.24547 0.89194 3 8 -3 10 2.53390 0.84831 4 3 -8 -10 3.79606 1.70809 1 8 -3 10 1.83679 0.60369 3 -8 5 -10 3.28970 1.67761 1 -3 -5 10 0.39930 1.20994 2 -8 5 -10 2.38855 1.64312 2 -5 -3 10 2.91879 1.51410 2 5 -8 -10 3.77392 1.80055 1 8 -5 10 3.84293 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27.3517 4.1330 1 -8 -1 -10 16.1574 2.9957 2 -10 8 10 75.3009 8.6863 2 10 -2 -10 68.4768 6.4529 1 -2 -8 -10 89.1707 7.2898 2 2 -10 10 82.7472 7.5557 2 -8 10 -10 87.4635 5.0850 3 -8 10 -10 75.6688 7.9591 2 -2 -8 -10 94.8577 7.0097 1 -10 2 10 85.0674 8.3321 2 -8 -2 -10 89.8388 7.0442 2 -8 -2 -10 89.9563 7.4198 1 2 8 10 81.0697 5.3468 3 -2 10 -10 77.0628 5.3048 3 10 -8 -10 76.7547 7.3434 1 -8 11 -10 100.796 5.999 3 -3 -8 -10 97.9650 8.2449 2 11 -3 -10 105.660 8.158 1 3 -11 10 98.9351 8.7956 2 -3 -8 -10 114.553 8.035 1 -11 8 10 95.1561 10.2241 2 8 -11 10 91.2385 8.3466 2 11 -8 -10 107.523 8.843 1 -8 -3 -10 82.4816 7.8592 1 3 8 10 106.571 6.277 3 -3 11 -10 91.5570 6.1981 3 8 -11 10 97.5890 7.6037 1 -8 -3 -10 102.733 8.104 2 -11 3 10 90.8771 9.3065 2 12 -4 -10 28.2934 4.5856 1 -4 -8 -10 25.8562 4.4218 2 4 -12 10 36.8539 5.5155 2 -12 8 10 41.2499 7.2155 2 -4 -8 -10 35.9619 4.6178 1 -8 12 -10 29.7647 2.7663 3 -8 -4 -10 28.0474 4.6478 1 8 -12 10 35.1467 5.6168 2 12 -8 -10 30.4647 5.1268 1 -4 12 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11.957 1 -9 5 -10 162.921 12.346 2 -4 9 10 167.525 13.054 2 -4 9 10 172.443 9.378 3 -9 4 -10 199.485 12.768 2 5 -9 -10 137.383 11.422 1 9 -5 10 199.219 10.158 4 4 5 -10 165.346 9.065 3 -9 4 -10 174.710 12.078 1 -5 -4 10 166.669 12.155 2 -9 6 -10 74.4732 7.0753 1 3 -9 -10 81.4791 6.9348 1 -3 -6 10 81.7843 7.0424 2 -6 9 10 70.4053 7.8259 2 -6 9 10 76.6563 4.9566 3 3 -9 -10 87.9321 7.2378 2 -9 6 -10 85.8277 7.6718 2 9 -3 10 77.5126 5.3586 4 9 -6 10 83.1334 5.3947 4 6 -9 -10 93.1030 7.4591 1 -3 9 10 78.6813 5.1180 3 -9 3 -10 74.6438 7.1202 1 9 -6 10 85.5970 4.4358 3 -9 3 -10 100.959 7.568 2 3 6 -10 76.5073 4.9164 3 -6 -3 10 82.6324 4.5503 3 -6 -3 10 70.4985 6.8600 2 2 -9 -10 365.215 20.886 2 9 -2 10 321.572 17.548 4 -7 9 10 321.153 16.112 3 -9 7 -10 304.232 20.932 2 2 -9 -10 324.283 19.471 1 -2 -7 10 319.353 20.465 2 -9 7 -10 309.193 19.948 1 -7 9 10 328.303 22.141 2 -2 9 10 298.511 16.258 3 2 7 -10 325.738 16.234 3 9 -7 10 305.146 17.317 4 -9 2 -10 310.223 20.224 2 7 -9 -10 313.928 19.861 1 -7 -2 10 317.367 20.750 2 9 -7 10 313.067 15.486 3 -7 -2 10 321.368 15.600 3 -9 2 -10 337.527 20.097 1 1 -9 -10 58.4546 5.7150 1 -9 8 -10 74.5833 7.1658 2 -1 -8 10 55.0327 5.9008 2 -9 8 -10 55.9489 6.1127 1 -8 9 10 60.3580 7.1056 2 9 -1 10 63.0812 4.6115 4 -8 9 10 66.9812 4.1318 3 1 -9 -10 52.7663 5.7852 2 -1 9 10 59.9973 4.3116 3 1 8 -10 68.0380 4.4238 3 9 -8 10 64.6552 3.6542 3 -9 1 -10 63.1099 6.2516 1 8 -9 -10 62.6427 6.3078 1 -9 1 -10 58.7856 5.8662 2 -8 -1 10 68.4402 3.7322 3 -8 -1 10 64.6778 6.5327 2 9 -8 10 69.4253 4.5534 4 -9 9 -10 48.8012 6.5846 1 0 -9 -10 61.7405 5.9170 2 -9 9 -10 55.2359 6.4588 2 0 -9 -10 65.2194 5.7323 1 -9 9 10 50.5931 7.7450 2 -9 9 10 56.5438 3.8127 3 9 0 -10 65.2352 5.3157 1 9 0 10 55.9441 4.4032 4 0 -9 10 50.0047 5.7310 2 -9 0 10 55.1207 6.2838 2 0 9 -10 62.3527 4.2705 3 9 -9 -10 60.3466 6.1925 1 -9 0 -10 64.5798 5.8804 2 9 -9 10 66.3366 3.6174 3 -9 0 -10 67.0137 6.3368 1 0 9 10 54.1825 4.1563 3 9 -9 10 57.3340 4.1943 4 1 -10 10 149.282 11.014 2 -10 9 10 137.190 12.502 2 -1 -9 -10 129.676 10.230 2 -9 10 -10 133.784 7.391 3 -9 10 -10 155.941 11.001 1 10 -1 -10 132.557 9.426 1 -1 -9 -10 141.740 9.770 1 -9 10 -10 138.373 11.511 2 -10 1 10 112.911 10.906 2 9 -10 10 138.436 8.119 4 10 -9 -10 144.011 10.765 1 1 9 10 134.084 7.943 3 -9 -1 -10 123.623 9.935 2 -1 10 -10 128.009 7.878 3 -9 -1 -10 128.831 10.249 1 -9 11 -10 62.4187 7.0533 2 2 -11 10 47.9228 5.8290 2 -2 -9 -10 59.1727 5.3541 1 -2 -9 -10 57.4376 5.7386 2 11 -2 -10 49.4306 5.2888 1 -11 9 10 46.5315 7.8447 2 -9 11 -10 54.3372 3.7160 3 -9 -2 -10 50.3055 5.4765 2 9 -11 10 58.9264 5.4750 1 11 -9 -10 42.7179 6.2119 1 9 -11 10 57.2654 4.0119 4 -2 11 -10 45.8797 3.9099 3 -11 2 10 61.1241 7.0304 2 2 9 10 51.2698 4.0244 3 -9 -2 -10 43.4191 5.9593 1 12 -3 -10 14.1923 3.4224 1 -3 -9 -10 12.9446 2.9554 1 -3 -9 -10 15.2679 3.5210 2 -12 9 10 20.7893 5.3646 2 3 -12 10 8.48573 3.16140 2 -9 12 -10 18.0738 2.2335 3 9 -12 10 14.9317 3.6659 2 -9 -3 -10 22.3542 3.9076 2 3 9 10 16.7444 2.3781 3 -12 3 10 12.6066 4.1000 2 -3 12 -10 18.4780 2.5083 3 12 -9 -10 11.4294 3.4875 1 -9 -3 -10 21.6095 4.0650 1 9 -12 10 22.0797 3.7451 1 -9 13 -10 60.6632 4.6432 3 -4 -9 -10 60.2934 6.5972 2 13 -4 -10 61.8598 6.6355 1 -13 9 10 74.7526 10.3751 2 4 -13 10 70.7766 7.6808 2 13 -9 -10 66.4889 7.4359 1 9 -13 10 75.3658 7.8005 2 -4 13 -10 68.3293 5.0517 3 -9 -4 -10 65.4944 6.7473 1 4 9 10 77.3541 5.0941 3 -9 14 -10 27.7778 3.1710 3 5 -14 10 24.5928 5.2635 2 -14 9 10 16.7352 5.8678 2 14 -5 -10 27.0070 4.9329 1 -5 -9 -10 35.4832 5.3230 2 -9 -5 -10 34.7538 5.4704 1 14 -9 -10 26.0784 5.1880 1 5 9 10 26.6824 3.2056 3 -5 14 -10 29.8724 3.4761 3 9 -14 10 28.7039 5.6070 2 15 -6 -10 0.64958 2.31116 1 -15 9 10 2.66641 3.85709 2 6 -15 10 0.46397 2.68506 2 -9 15 -10 0.84504 1.21371 3 9 -15 10 3.10908 2.97281 2 -15 6 10 1.27467 3.78595 2 15 -9 -10 3.22448 2.96882 1 -6 15 -10 2.70043 1.47857 3 5 5 -10 7.56085 1.28492 3 10 -5 10 8.70508 1.57803 4 -5 -5 10 7.22331 2.61404 2 5 -10 -10 8.64260 2.48128 1 -5 10 10 6.96662 2.91752 2 -5 10 10 7.85582 1.47345 3 -10 5 -10 6.92055 2.71750 2 -10 5 -10 9.82221 2.97861 1 -4 -6 10 243.454 17.012 2 4 -10 -10 249.424 16.428 1 -10 6 -10 251.506 16.962 1 -6 10 10 249.366 13.303 3 10 -4 10 242.981 14.320 4 -6 10 10 241.620 18.288 2 -10 6 -10 244.787 17.612 2 6 -10 -10 263.643 16.739 1 -10 4 -10 275.766 17.635 2 4 6 -10 255.988 13.180 3 -6 -4 10 256.604 12.739 3 10 -6 10 258.502 14.331 4 -10 4 -10 268.471 17.086 1 -6 -4 10 280.457 17.520 2 -4 10 10 250.898 13.440 3 -7 10 10 139.621 8.190 3 -10 7 -10 166.744 11.683 1 -3 -7 10 139.673 10.990 2 -7 10 10 142.908 12.398 2 3 -10 -10 141.919 11.229 2 10 -3 10 146.890 9.010 4 3 -10 -10 135.902 10.549 1 -10 7 -10 172.545 12.386 2 -10 3 -10 134.759 11.114 2 7 -10 -10 149.230 11.164 1 10 -7 10 152.689 8.865 4 -7 -3 10 158.337 11.642 2 -3 10 10 156.790 8.568 3 -10 3 -10 137.014 10.931 1 3 7 -10 148.066 8.273 3 -7 -3 10 147.740 7.688 3 2 -10 -10 26.0011 4.3380 2 2 -10 -10 24.3878 3.9965 1 -10 8 -10 31.7559 5.3393 2 -2 -8 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1 10 -10 10 62.1569 4.3756 4 0 10 -10 67.0008 4.5411 3 0 10 10 62.4909 4.5187 3 -1 -10 -10 1.42190 1.62410 1 -1 -10 -10 3.14312 2.10445 2 -11 10 10 1.70303 2.54103 2 -10 11 -10 -0.5701 2.4475 2 1 -11 10 5.15861 2.41822 2 -11 1 10 2.75247 2.57333 2 10 -11 10 2.33035 1.80523 1 11 -10 -10 4.43930 2.27492 1 1 10 10 2.13399 1.25982 3 10 -11 10 2.48681 1.08687 4 -10 -1 -10 1.32157 2.11124 1 -1 11 -10 3.31982 1.34283 3 2 -12 10 114.309 9.940 2 -2 -10 -10 93.4105 8.8772 2 -12 10 10 96.8801 11.1343 2 -10 12 -10 103.768 6.352 3 -2 -10 -10 97.9409 8.2377 1 -10 12 -10 121.075 11.014 2 -2 12 -10 102.692 6.859 3 -12 2 10 101.468 10.409 2 10 -12 10 106.134 8.743 1 12 -10 -10 116.971 9.911 1 2 10 10 122.268 7.103 3 -10 -2 -10 114.219 9.569 1 -3 -10 -10 2.43263 2.24947 2 3 -13 10 3.80216 2.69996 2 -13 10 10 -0.3878 3.0063 2 -10 13 -10 2.41514 1.16689 3 -3 13 -10 2.43788 1.37976 3 -13 3 10 1.01347 2.87376 2 10 -13 10 2.52873 2.40376 2 13 -10 -10 2.89035 2.24039 1 10 -13 10 5.02760 2.53286 1 -10 -3 -10 2.06726 2.57174 1 3 10 10 3.17106 1.28122 3 -10 14 -10 30.2821 2.9813 3 -14 10 10 34.4959 7.5993 2 14 -4 -10 25.9046 4.8976 1 4 -14 10 31.2405 5.6985 2 -4 -10 -10 26.4080 4.8678 2 -14 4 10 33.5964 7.0727 2 10 -14 10 28.7785 5.6906 2 -10 -4 -10 45.6699 6.4323 1 -4 14 -10 31.3477 3.6238 3 14 -10 -10 15.5453 4.2836 1 4 10 10 28.2979 3.3724 3 -15 10 10 56.5462 10.2124 2 15 -5 -10 59.0454 7.7205 1 5 -15 10 68.9318 8.0357 2 -10 15 -10 66.1581 4.8491 3 -5 -10 -10 61.4716 7.2395 2 10 -15 10 42.2129 7.3775 2 -15 5 10 55.3995 9.9792 2 15 -10 -10 66.6971 8.8470 1 -5 15 -10 74.4780 5.3923 3 5 -11 -10 16.4022 3.5024 1 -5 -6 10 8.90441 2.78846 2 -6 11 10 8.72663 3.46285 2 -6 11 10 9.75273 1.76969 3 11 -5 10 13.9197 2.1198 4 6 5 -10 15.3424 1.7786 3 -11 6 -10 10.5518 3.2585 1 -11 6 -10 6.74216 3.12588 2 6 -11 -10 16.5595 3.7013 1 -11 5 -10 13.9386 3.7504 1 -6 -5 10 9.63034 2.82407 2 -11 5 -10 8.90112 3.14947 2 11 -6 10 11.6812 1.9260 4 5 6 -10 12.1114 1.7042 3 -5 11 10 14.5421 2.0507 3 -11 7 -10 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-2.7378 2.1382 1 -6 6 29 -0.2091 1.2714 3 0 -6 29 -0.0863 1.1725 3 6 -6 -29 -0.2207 2.6245 1 -6 0 -29 3.47880 2.82741 1 0 6 29 0.16740 1.37049 3 6 -6 29 1.46967 1.28595 3 -6 0 29 -1.0749 1.1398 3 7 -3 29 8.45523 2.20364 4 7 -3 29 7.26879 1.97128 3 -7 4 -29 5.34608 3.53866 1 3 -7 -29 4.88460 3.45140 1 -3 -4 29 13.3734 2.4071 3 -4 7 29 7.16793 2.07267 3 4 -7 -29 16.1583 4.3189 1 -3 7 29 8.03733 2.06284 3 -7 3 -29 4.37877 3.20824 1 7 -4 29 12.2963 2.6251 4 -4 -3 29 12.6276 2.3935 3 7 -4 29 10.4889 2.1749 3 7 -2 29 1.23117 1.36151 4 -5 7 29 1.92392 1.42677 3 7 -2 29 1.23118 1.39144 3 -2 -5 29 1.50143 1.40683 3 2 -7 -29 4.31877 2.94655 1 -7 5 -29 -0.0081 2.5941 1 7 -5 29 0.22052 1.34593 3 -2 7 29 1.60385 1.42862 3 -5 -2 29 3.74454 1.60597 3 -7 2 -29 0.37771 2.57265 1 5 -7 -29 2.96049 2.68050 1 0 0 -30 48.5453 6.2575 1 0 0 30 51.5621 4.3218 3 0 -1 -30 -2.0051 1.7144 1 1 0 30 0.41850 1.26710 3 -1 1 -30 -1.1429 1.7245 1 -1 1 30 -0.4325 1.0308 3 0 -1 30 1.20762 1.38292 3 1 -1 -30 1.12884 2.00622 1 -1 0 -30 -2.1689 1.8052 1 1 -1 30 1.10501 1.31407 3 0 1 30 -0.7391 0.9550 3 -1 0 30 -0.1649 1.1094 3 -2 1 30 93.0296 6.4932 3 2 -1 -30 81.2476 7.8855 1 1 1 30 89.0222 6.4059 3 -1 -1 -30 109.681 8.807 1 1 -2 30 93.1861 6.4204 3 -1 2 30 194.229 11.639 3 -2 1 -30 198.516 14.032 1 2 -1 30 199.340 11.558 3 1 -2 -30 204.061 14.136 1 -1 -1 30 202.548 11.601 3 2 0 30 2.50057 1.63032 3 0 -2 30 4.89774 1.59952 3 0 -2 -30 5.04213 2.64508 1 -2 2 30 2.54654 1.47477 3 -2 0 30 6.34065 1.85541 3 0 2 30 4.05848 1.65636 3 -2 0 -30 3.97180 2.48153 1 2 -2 -30 4.96020 2.56687 1 2 -2 30 3.71797 1.66772 3 1 -3 30 3.38580 1.55528 3 2 1 30 3.02105 1.59036 3 -1 -2 -30 3.36954 2.57665 1 -3 2 30 1.46545 1.24954 3 2 -3 30 0.70184 1.12124 3 -2 -1 -30 1.47712 2.34279 1 3 -2 -30 3.57342 2.32210 1 -3 1 30 1.57666 1.29745 3 1 2 30 3.25398 1.56653 3 -4 2 30 129.737 8.696 3 2 2 30 144.796 8.959 3 -2 -2 -30 168.988 11.895 1 2 -4 30 134.171 8.705 3 -1 -2 30 2.10218 1.37826 3 1 -3 -30 -0.4694 1.9387 1 -3 2 -30 2.14970 2.30799 1 3 -1 30 1.26667 1.21124 3 -2 3 30 0.98690 1.30538 3 3 -2 30 0.85372 1.29775 3 -3 1 -30 0.23799 2.04963 1 2 -3 -30 1.14782 2.34516 1 -2 -1 30 1.55783 1.25638 3 -1 3 30 -0.0171 1.1588 3 0 -3 -30 7.54164 3.10213 1 3 0 30 18.3480 2.8010 3 0 -3 30 13.7634 2.4487 3 -3 3 30 15.0243 2.5731 3 3 -3 -30 12.3210 3.5974 1 0 3 30 19.4317 2.9080 3 -3 0 30 21.1856 2.9432 3 3 -3 30 15.0751 2.5406 3 -3 0 -30 15.1452 3.9374 1 -1 -3 -30 17.1939 4.0190 1 3 1 30 20.8519 3.0252 4 -4 3 30 18.1169 2.9259 3 3 1 30 22.5242 3.1095 3 1 -4 30 16.6526 2.7571 3 -4 1 30 25.2083 3.2244 3 3 -4 30 22.0268 3.0853 3 -3 -1 -30 27.4398 4.9797 1 4 -3 -30 23.3950 4.3938 1 1 3 30 20.6318 3.0462 3 3 2 30 11.3263 2.2073 4 3 2 30 14.3739 2.5706 3 2 -5 30 7.87463 1.94196 3 -5 3 30 13.6924 2.4976 3 -2 -3 -30 9.35836 3.34643 1 3 -5 30 12.7048 2.3538 3 -5 2 30 9.99190 2.27647 3 -3 -2 -30 10.4838 3.4321 1 2 3 30 9.27811 2.19244 3 3 -6 30 8.02993 2.03738 3 -6 3 30 9.52710 2.22799 3 -3 -3 -30 10.1235 3.7034 1 3 3 30 6.81070 1.94295 3 4 -2 30 96.5487 6.6810 3 -4 2 -30 103.481 8.941 1 -2 4 30 96.5921 6.8448 3 2 -4 -30 78.0222 8.3987 1 -2 -2 30 108.917 6.934 3 4 -1 30 2.14544 1.48994 3 -3 4 30 2.63027 1.39290 3 -1 -3 30 0.46424 1.22329 3 -4 3 -30 2.62327 2.57702 1 1 -4 -30 1.36813 2.37188 1 4 -3 30 1.52510 1.41095 3 -4 1 -30 2.52333 2.57938 1 -3 -1 30 1.07837 1.24805 3 3 -4 -30 0.60585 2.62182 1 -1 4 30 2.78974 1.34995 3 4 0 30 11.9384 2.3310 3 -4 4 30 10.4785 2.3269 3 0 -4 -30 6.42725 2.95533 1 4 0 30 8.59896 2.13036 4 0 -4 30 12.9785 2.4289 3 -4 0 30 11.3399 2.2644 3 4 -4 30 9.86786 2.07251 3 4 -4 -30 5.28922 3.23969 1 0 4 30 8.15256 2.10947 3 -4 0 -30 8.70212 3.46074 1 1 -5 30 51.6689 4.5298 3 -1 -4 -30 38.4892 6.4288 1 4 1 30 62.6253 4.9358 4 4 1 30 53.8284 4.6243 3 -5 4 30 51.2657 4.6253 3 4 -5 30 58.8998 4.6814 3 5 -4 -30 43.2846 6.5848 1 1 4 30 62.5440 4.9076 3 -4 -1 -30 66.2455 7.0994 1 -5 1 30 51.6905 4.5768 3 -6 4 30 1.69124 1.40740 3 -2 -4 -30 4.16629 2.71772 1 4 2 30 2.13986 1.46531 4 2 -6 30 0.25245 1.28428 3 4 2 30 1.80128 1.43869 3 2 4 30 3.01972 1.50572 3 4 -6 30 1.64627 1.33275 3 -6 2 30 2.50062 1.56939 3 -4 -2 -30 4.46655 2.90177 1 6 -4 -30 -1.3742 2.4964 1 -3 5 30 -0.4295 1.2273 3 -2 -3 30 1.80417 1.39331 3 -5 3 -30 0.41269 2.12997 1 5 -2 30 2.52593 1.47803 3 2 -5 -30 2.92717 2.51765 1 -3 -2 30 1.17966 1.29465 3 5 -3 30 -0.5549 1.2233 3 -5 2 -30 0.76822 2.53813 1 3 -5 -30 -0.1823 2.3884 1 -2 5 30 0.29854 1.29112 3 -4 5 30 80.7000 6.1390 3 5 -1 30 85.5889 6.4096 4 -1 -4 30 78.7543 5.9770 3 5 -1 30 85.1187 6.0924 3 1 -5 -30 82.6966 8.3697 1 -1 5 30 82.3532 6.1580 3 4 -5 -30 84.3680 8.6308 1 5 -4 30 83.3720 5.9482 3 -4 -1 30 83.3729 6.0452 3 -5 1 -30 82.6740 8.3385 1 5 0 30 26.6263 3.5750 4 0 -5 30 31.6691 3.7122 3 -5 5 30 30.5203 3.6947 3 0 -5 -30 33.5773 5.6055 1 5 0 30 26.8823 3.4825 3 0 5 30 25.5157 3.5070 3 5 -5 -30 22.7303 5.1041 1 5 -5 30 27.1451 3.4621 3 -5 0 30 29.1700 3.6245 3 -5 0 -30 34.4333 5.7370 1 6 -3 30 22.2542 3.2376 4 -3 6 30 13.7902 2.6374 3 -3 -3 30 19.3139 2.8893 3 -6 3 -30 8.09367 3.71473 1 6 -3 30 18.4871 2.8110 3 3 -6 -30 13.7207 4.1595 1 -6 4 -30 22.7667 4.9407 1 2 -6 -30 22.0285 4.9985 1 -2 -4 30 24.5201 3.2730 3 6 -2 30 20.2345 3.0499 3 -4 6 30 27.0743 3.5300 3 6 -2 30 19.0967 3.2013 4 -2 6 30 25.5291 3.4559 3 -6 2 -30 34.5522 5.9077 1 4 -6 -30 35.6359 6.1891 1 6 -4 30 25.0472 3.3774 3 -4 -2 30 28.4118 3.5153 3 0 0 31 3.42888 1.62082 3 0 0 -31 3.77028 2.36503 1 0 -1 -31 0.07590 2.11679 1 -1 1 31 1.86926 1.38675 3 1 0 31 6.04455 1.73695 3 0 -1 31 1.81388 1.47431 3 1 -1 -31 -0.7915 2.1167 1 -1 0 31 0.95851 1.17069 3 1 -1 31 0.74058 1.24232 3 -1 0 -31 4.35351 2.50954 1 0 1 31 3.36569 1.63428 3 1 1 31 -0.0309 1.0733 3 -1 -1 -31 -1.0105 1.9327 1 1 -2 31 -0.6577 1.1362 3 -2 1 31 -0.3707 1.1585 3 1 -2 -31 1.79753 2.35607 1 -2 1 -31 2.85231 2.41367 1 -1 -1 31 1.37894 1.17910 3 2 -1 31 1.62312 1.38850 3 -1 2 31 1.80768 1.36429 3 -2 2 31 4.57645 1.77044 3 0 -2 -31 3.16353 2.55188 1 0 -2 31 4.66843 1.60819 3 2 0 31 4.90296 1.77032 3 -2 0 31 5.54498 1.81202 3 -2 0 -31 3.62958 2.73570 1 0 2 31 6.91950 1.95816 3 2 -2 31 4.45064 1.73123 3 2 -2 -31 6.62670 3.05292 1 -3 2 31 7.48525 2.04116 3 -1 -2 -31 8.47164 3.25676 1 1 -3 31 9.24098 2.11196 3 2 1 31 10.2702 2.2198 3 -2 -1 -31 11.3630 3.5854 1 2 -3 31 6.07042 1.88141 3 3 -2 -31 8.27079 3.10703 1 -3 1 31 5.29331 1.82703 3 1 2 31 7.60536 2.00776 3 2 2 31 0.25905 1.23646 4 -2 -2 -31 -0.3373 2.2064 1 2 -4 31 -0.0882 1.2016 3 -4 2 31 1.52409 1.44641 3 2 2 31 -0.4172 1.0843 3 1 -3 -31 5.62441 2.92105 1 -1 -2 31 8.97746 2.10530 3 -3 2 -31 7.05397 3.21372 1 -2 3 31 9.24008 2.14995 3 3 -1 31 9.50283 2.10849 3 -3 1 -31 4.11848 2.71004 1 2 -3 -31 9.87526 3.41954 1 -1 3 31 7.14919 2.00453 3 -2 -1 31 9.53024 2.21859 3 3 -2 31 5.93478 1.97863 3 -3 3 31 -0.0257 1.1358 3 0 -3 -31 2.07429 2.61125 1 0 -3 31 1.00515 1.31180 3 3 0 31 -0.4985 1.3003 3 3 -3 31 0.49343 1.26925 3 -3 0 -31 4.50190 2.70865 1 3 -3 -31 -1.3110 2.0197 1 -3 0 31 0.42832 1.20513 3 0 3 31 -0.4380 1.1608 3 -1 -3 -31 1.12951 2.30576 1 1 -4 31 -0.8204 1.2191 3 3 1 31 1.37579 1.29415 3 3 1 31 3.27089 1.57153 4 -4 3 31 3.07583 1.58103 3 4 -3 -31 0.13295 2.32984 1 -4 1 31 -2.3689 0.9785 3 3 -4 31 0.41069 1.21473 3 1 3 31 0.62327 1.24394 3 -3 -1 -31 0.52446 2.25685 1 -2 -2 31 -0.7911 1.2358 3 2 -4 -31 0.24048 2.47361 1 4 -2 31 0.00397 1.11774 3 -4 2 -31 0.62819 2.43582 1 -2 4 31 -0.5456 1.2436 3 -1 -3 31 8.12837 2.08446 3 -3 4 31 9.86052 2.30994 3 1 -4 -31 8.94586 3.49261 1 4 -1 31 9.76080 2.22236 3 -1 4 31 9.98152 2.28878 3 -3 -1 31 7.46721 2.04189 3 -4 1 -31 5.57488 3.23358 1 4 -3 31 10.2321 2.2643 3 3 -4 -31 7.25465 3.39808 1 4 0 31 8.09471 2.13318 3 0 -4 31 7.67671 2.02962 3 0 -4 -31 8.09610 3.21021 1 -4 4 31 8.67473 2.22146 3 4 0 31 8.82295 2.19893 4 -4 0 -31 5.78923 3.13275 1 0 4 31 7.32252 2.08222 3 -4 0 31 7.89478 2.07532 3 4 -4 -31 7.61160 3.33698 1 4 -4 31 6.09424 1.89565 3 0 0 32 23.3996 3.2795 3 0 -1 32 10.0980 2.2870 3 0 -1 -32 7.22620 2.95772 1 -1 1 32 8.78695 2.16918 3 1 0 32 9.74878 2.25597 3 -1 0 -32 7.71164 3.21939 1 0 1 32 7.20690 2.17824 3 -1 0 32 10.3701 2.3570 3 1 -1 -32 8.15915 3.20405 1 1 -1 32 8.23150 2.18761 3 1 -2 32 21.6064 3.2144 3 1 1 32 18.2762 3.0100 3 -2 1 32 18.5411 2.9602 3 -1 -1 -32 11.9654 3.9617 1 -1 2 32 69.6467 5.7439 3 -2 1 -32 81.5479 7.8019 1 -1 -1 32 68.7987 5.6295 3 1 -2 -32 84.7977 8.1584 1 2 -1 32 76.2846 5.8251 3 0 -2 -32 -0.9818 2.3375 1 0 -2 32 2.12233 1.42220 3 -2 2 32 5.62936 1.88978 3 2 0 32 1.34253 1.57949 3 0 2 32 5.57154 1.84414 3 2 -2 -32 7.91690 3.02933 1 -2 0 32 3.00865 1.57836 3 -2 0 -32 2.77639 2.65900 1 2 -2 32 6.92794 1.95137 3 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 74310 Fastmolwidget-version-0.5.1/tests/test-data/smallcif.cif000066400000000000000000000005011516714232100233140ustar00rootroot00000000000000data_foo _computing_data_collection 'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2018.7-2' _computing_cell_refinement 'SAINT V8.38A' _computing_data_reduction 'SAINT V8.38A' _computing_structure_solution 'SHELXT (G. Sheldrick)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'Fastmolwidget-version-0.5.1/tests/test-data/test_molecule.res000066400000000000000000000007231516714232100244240ustar00rootroot00000000000000TITL test in P-1 CELL 0.71073 6.0000 7.0000 8.0000 90.000 90.000 90.000 ZERR 1 0.001 0.001 0.001 0.001 0.001 0.001 LATT 1 SFAC C H O UNIT 2 4 1 FVAR 1.0 C1 1 0.10000 0.20000 0.30000 11.00000 0.02000 C2 1 0.40000 0.50000 0.60000 11.00000 0.03000 O1 3 0.15000 0.25000 0.35000 11.00000 0.01500 H1 2 0.12000 0.22000 0.32000 11.00000 0.04000 H2 2 0.42000 0.52000 0.62000 11.00000 0.04500 HKLF 4 END Fastmolwidget-version-0.5.1/tests/test-data/test_molecule.xyz000066400000000000000000000003421516714232100244620ustar00rootroot000000000000005 Water molecule and methane - test data O 0.000000 0.000000 0.117300 H -0.756950 0.000000 -0.469200 H 0.756950 0.000000 -0.469200 C 3.000000 0.000000 0.000000 H 3.629000 0.629000 0.629000 Fastmolwidget-version-0.5.1/tests/test_atoms.py000066400000000000000000000024611516714232100217140ustar00rootroot00000000000000# ---------------------------------------------------------------------------- # "THE BEER-WARE LICENSE" (Revision 42): # Daniel Kratzert wrote this file. As long as you retain # this notice you can do whatever you want with this stuff. If we meet some day, # and you think this stuff is worth it, you can buy me a beer in return. # ---------------------------------------------------------------------------- import unittest from fastmolwidget.atoms import get_radius, get_radius_from_element, get_atomic_number, get_element, get_atomlabel, \ get_element_color class TestAtoms(unittest.TestCase): def test_get_radius(self): r = get_radius(6) self.assertEqual(0.77, r) def test_get_radius_from_element(self): r = get_radius_from_element('F') self.assertEqual(0.72, r) def test_get_atomic_number(self): r = get_atomic_number('F') self.assertEqual(9, r) def test_get_element(self): r = get_element(7) self.assertEqual('N', r) def test_get_atomlabel(self): l = get_atomlabel('C12') self.assertEqual('C', l) l = get_atomlabel('Te1+') self.assertEqual('Te', l) def test_get_element_color(self): c = get_element_color('F') self.assertEqual('#90e001', c) Fastmolwidget-version-0.5.1/tests/test_cif_io.py000066400000000000000000000131761516714232100220260ustar00rootroot00000000000000import shutil import unittest from pathlib import Path from fastmolwidget.cif.cif_file_io import CifReader data = Path('tests/test-data') class CifFileCRCTestCase(unittest.TestCase): def setUp(self) -> None: self.cif = CifReader(data / '1979688.cif') def test_calc_crc(self): self.assertEqual(20714, self.cif.calc_checksum(self.cif['_shelx_hkl_file'])) class CifFileTestCase(unittest.TestCase): def setUp(self) -> None: self.cif = CifReader(data / '1979688.cif') def test_calc_crc(self): self.assertEqual(3583, self.cif.calc_checksum('hello world')) def test_res_crc(self): self.assertEqual(17612, self.cif.res_checksum_calcd) def test_hkl_crc(self): self.assertEqual(20714, self.cif.hkl_checksum_calcd) def test_res_crc_without_res(self): self.assertEqual(0, CifReader(data / '1000006.cif').res_checksum_calcd) def test_get_unknown_value_from_key(self): self.assertEqual('', self.cif['_chemical_melting_point']) def test_get_known_value_from_key(self): self.assertEqual('702.70', self.cif['_chemical_formula_weight']) def test_get_spgr(self): self.assertEqual('P 21 21 2', self.cif.space_group) def test_symmops(self): self.assertEqual(['x, y, z', '-x, -y, z', '-x+1/2, y+1/2, -z', 'x+1/2, -y+1/2, -z'], self.cif.symmops) def test_symmops_from_spgr(self): self.assertEqual(['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], self.cif.symmops_from_spgr) def test_centrosymm(self): self.assertEqual(False, self.cif.is_centrosymm) c = CifReader(data / 'p21c.cif') self.assertEqual(True, c.is_centrosymm) def test_ishydrogen(self): self.assertEqual(True, self.cif.ishydrogen('H18a')) self.assertEqual(True, self.cif.ishydrogen('H18A')) self.assertEqual(False, self.cif.ishydrogen('C2')) self.assertEqual(False, self.cif.ishydrogen('c2')) def test_cell(self): expected = [round(x, 8) for x in (19.678, 37.02290000000001, 4.772, 90.0, 90.0, 90.0, 3476.576780226401)] actual = [round(y, 8) for y in self.cif.cell] self.assertEqual(expected, actual) def test_natoms(self): self.assertEqual(94, self.cif.natoms()) self.assertEqual(52, self.cif.natoms(without_h=True)) def test_checksum_tests(self): self.assertEqual(True, self.cif.test_hkl_checksum()) self.assertEqual(True, self.cif.test_res_checksum()) def test_checksum_test_without_checksum(self): self.assertEqual(True, CifReader(data / '1000006.cif').test_res_checksum()) self.assertEqual(True, CifReader(data / '1000006.cif').test_hkl_checksum()) def test_distance_from_string(self): self.assertEqual('1.527(3)', self.cif.bond_dist('C1-C2')) def test_distance_from_false_string(self): self.assertEqual(None, self.cif.bond_dist('C1-C999')) def test_angle_from_string(self): self.assertEqual('109.9', self.cif.angle('C1-C2-H2')) def test_angle_from_false_string(self): self.assertEqual(None, self.cif.angle('C1-C2-Hxx')) def test_torsion_angle_from_string(self): self.assertEqual('173.5(2)', self.cif.torsion('C1-C2-C3-C4')) def test_torsion_angle_from_false_string(self): self.assertEqual(None, self.cif.torsion('C1-C2-C3-C999')) def test_add_loop(self): self.assertEqual(9, self.cif.n_loops) self.cif.add_loop_to_cif(loop_tags=['_foo', '_bar'], row_values=['fooval', 'barval']) self.assertEqual(10, self.cif.n_loops) self.assertEqual(['fooval', 'barval'], self.cif.get_loop('_foo').values) def test_add_complete_loop(self): loop_data = {'_foo_bar': ['1', '2', '3', '4'], '_baz_hhk': ['omega', 'phi', 'phi', 'chi']} self.cif.add_loop_from_columns(list(loop_data.keys()), list(loop_data.values())) self.assertEqual(['1', 'omega', '2', 'phi', '3', 'phi', '4', 'chi'], self.cif.get_loop('_foo_bar').values) def test_publ_flag_not_set(self): self.assertEqual("bond(label1='C1', label2='O1', dist='1.438(3)', symm='.')", str(next(iter(self.cif.bonds())))) self.cif.block.find_loop('_geom_bond_publ_flag')[0] = 'no' # This is not C1-O1, but C1-C14, because the first bond is with publ_flag 'no'. self.assertEqual("bond(label1='C1', label2='C14', dist='1.519(3)', symm='.')", str(next(iter(self.cif.bonds())))) self.cif.block.find_loop('_geom_bond_publ_flag').erase() self.assertEqual([], list(self.cif.block.find_loop('_geom_bond_publ_flag'))) self.assertEqual("bond(label1='C1', label2='O1', dist='1.438(3)', symm='.')", str(next(iter(self.cif.bonds())))) class TestQuotationMark(unittest.TestCase): def setUp(self) -> None: self.cif = CifReader(data / '1979688.cif') shutil.copyfile(self.cif.fileobj, data / 'test.cif') self.cif2 = CifReader(data / 'test.cif') def tearDown(self) -> None: self.cif2.fileobj.unlink(missing_ok=True) def test_insert_quotation_mark(self): self.cif['_diffrn_detector'] = "Jesus' live" self.assertEqual("Jesus' live", self.cif['_diffrn_detector']) self.cif.save(self.cif2.fileobj) self.cif2 = CifReader(self.cif2.fileobj) self.assertEqual("Jesus' live", self.cif['_diffrn_detector']) class TestMultiCif(unittest.TestCase): def setUp(self) -> None: self.cif = CifReader(data / 'multi.cif') def test_ismulti(self): self.assertEqual(True, self.cif.is_multi_cif) def test_isempty(self): self.assertEqual(False, self.cif.is_empty()) if __name__ == '__main__': unittest.main() Fastmolwidget-version-0.5.1/tests/test_loader.py000066400000000000000000000201551516714232100220370ustar00rootroot00000000000000"""Tests for :mod:`fastmolwidget.loader`.""" from pathlib import Path import pytest from qtpy import QtWidgets from fastmolwidget.loader import MoleculeLoader from fastmolwidget.molecule2D import MoleculeWidget app = QtWidgets.QApplication.instance() if not app: app = QtWidgets.QApplication([]) data = Path('tests/test-data') # ------------------------------------------------------------------ # Fixtures # ------------------------------------------------------------------ @pytest.fixture() def widget(): w = MoleculeWidget() w.resize(400, 300) return w @pytest.fixture() def loader(widget): return MoleculeLoader(widget) # ------------------------------------------------------------------ # Basic construction # ------------------------------------------------------------------ def test_loader_holds_widget(widget): loader = MoleculeLoader(widget) assert loader.widget is widget # ------------------------------------------------------------------ # CIF loading # ------------------------------------------------------------------ def test_load_cif(loader, widget): loader.load_file(data / '1979688_small.cif') assert len(widget.atoms) == 94 def test_load_cif_str_path(loader, widget): loader.load_file(str(data / '1979688_small.cif')) assert len(widget.atoms) == 94 # ------------------------------------------------------------------ # SHELX loading # ------------------------------------------------------------------ def test_load_shelx_res(loader, widget): loader.load_file(data / 'test_molecule.res') assert len(widget.atoms) == 5 labels = [a.name for a in widget.atoms] assert 'C1' in labels assert 'O1' in labels def test_parse_shelx_cell(loader): atoms, cell, adps = MoleculeLoader._parse_shelx(data / 'test_molecule.res') assert len(cell) == 6 assert cell[0] == pytest.approx(6.0) assert cell[3] == pytest.approx(90.0) def test_parse_shelx_types(loader): atoms, _, _ = MoleculeLoader._parse_shelx(data / 'test_molecule.res') types = [a.type for a in atoms] assert 'C' in types assert 'O' in types assert 'H' in types def test_load_shelx_res_disordered(loader, widget): """Test loading a .res file with disorder (multiple PART instructions).""" loader.load_file(data / 'p31c-finalcif.res') # Should only include PART 0 and PART 1 atoms, not PART 2 assert len(widget.atoms) > 0 # Verify no duplicate labels (would happen if both PART 1 and PART 2 were included) labels = [a.name for a in widget.atoms] assert len(labels) == len(set(labels)), "Duplicate atom labels found - disorder parts not filtered" # Should have around 50-60 atoms (PART 0 and PART 1 only, no PART 2) assert len(widget.atoms) < 100 def test_parse_shelx_excludes_q_peaks(): """Test that Q-peaks (residual electron density) are not included as atoms.""" atoms, _, _ = MoleculeLoader._parse_shelx(data / 'p31c-finalcif.res') q_labels = [a.label for a in atoms if a.label.startswith('Q')] assert len(q_labels) == 0, f"Q-peaks should be excluded, found: {q_labels}" def test_parse_shelx_returns_adps(): """Test that anisotropic displacement parameters are extracted from .res files.""" atoms, cell, adps = MoleculeLoader._parse_shelx(data / 'p31c-finalcif.res') # Should have ADPs for anisotropic atoms (non-hydrogen, non-isotropic) assert len(adps) > 0, "Should have ADPs for anisotropic atoms" # CL1 should have ADPs assert 'CL1' in adps, "CL1 should have ADP values" u11, u22, u33, u23, u13, u12 = adps['CL1'] assert u11 == pytest.approx(0.01547) assert u22 == pytest.approx(0.01791) assert u33 == pytest.approx(0.02428) # Hydrogen atoms should NOT have ADPs (they are isotropic/riding) h_in_adps = [k for k in adps if k.startswith('H')] assert len(h_in_adps) == 0, f"Hydrogen atoms should not have ADPs, found: {h_in_adps}" # ------------------------------------------------------------------ # XYZ loading # ------------------------------------------------------------------ def test_load_xyz(loader, widget): loader.load_file(data / 'test_molecule.xyz') assert len(widget.atoms) == 5 def test_parse_xyz_labels(): atoms = MoleculeLoader._parse_xyz(data / 'test_molecule.xyz') # Labels should be Element + 1-based index assert atoms[0].label == 'O1' assert atoms[3].label == 'C4' def test_parse_xyz_coords(): atoms = MoleculeLoader._parse_xyz(data / 'test_molecule.xyz') assert atoms[0].x == pytest.approx(0.0) assert atoms[0].z == pytest.approx(0.1173) # ------------------------------------------------------------------ # Error handling # ------------------------------------------------------------------ def test_unsupported_format(loader): with pytest.raises(ValueError, match='Unsupported file format'): loader.load_file(data / 'fake.pdb') def test_file_not_found(loader): with pytest.raises(FileNotFoundError): loader.load_file('nonexistent.cif') def test_xyz_bad_atom_count(tmp_path): bad_xyz = tmp_path / 'bad.xyz' bad_xyz.write_text('10\ncomment\nC 0 0 0\n') with pytest.raises(ValueError, match='declares 10 atoms but 1'): MoleculeLoader._parse_xyz(bad_xyz) def test_xyz_too_short(tmp_path): bad_xyz = tmp_path / 'short.xyz' bad_xyz.write_text('1\n') with pytest.raises(ValueError, match='too short'): MoleculeLoader._parse_xyz(bad_xyz) def test_shelx_no_cell(tmp_path): bad_res = tmp_path / 'nocell.res' bad_res.write_text('TITL test\nSFAC C\nC1 1 0.1 0.2 0.3 11.0 0.02\nEND\n') with pytest.raises(ValueError, match='No CELL instruction'): MoleculeLoader._parse_shelx(bad_res) # ------------------------------------------------------------------ # Keep view # ------------------------------------------------------------------ def test_load_keep_view(loader, widget): loader.load_file(data / 'test_molecule.xyz') first_count = len(widget.atoms) assert first_count == 5 # Load again with keep_view loader.load_file(data / 'test_molecule.xyz', keep_view=True) assert len(widget.atoms) == 5 # ------------------------------------------------------------------ # Rendering sanity check # ------------------------------------------------------------------ def test_loaded_molecule_renders(loader, widget): loader.load_file(data / '1979688_small.cif') widget.show() pixmap = widget.grab() assert not pixmap.isNull() # ------------------------------------------------------------------ # Grow (SDM) # ------------------------------------------------------------------ def test_grow_produces_more_atoms_than_asym_unit(widget): loader = MoleculeLoader(widget) loader.load_file(data / '1979688_small.cif') asym_count = len(widget.atoms) loader.set_grow(True) grown_count = len(widget.atoms) assert grown_count >= asym_count, "Grown structure should have at least as many atoms" def test_grow_toggle_restores_asym_unit(widget): loader = MoleculeLoader(widget) loader.load_file(data / '1979688_small.cif') asym_count = len(widget.atoms) loader.set_grow(True) loader.set_grow(False) assert len(widget.atoms) == asym_count def test_grow_has_no_effect_on_xyz(widget): loader = MoleculeLoader(widget) loader.load_file(data / 'test_molecule.xyz') count_before = len(widget.atoms) loader.set_grow(True) # should silently do nothing for non-CIF assert len(widget.atoms) == count_before def test_grow_shelx_produces_more_atoms(widget): """Grow should expand the asymmetric unit for .res files too.""" loader = MoleculeLoader(widget) loader.load_file(data / 'p31c-finalcif.res') asym_count = len(widget.atoms) loader.set_grow(True) grown_count = len(widget.atoms) assert grown_count > asym_count, "Grown .res structure should have more atoms" def test_grow_shelx_toggle_restores_asym_unit(widget): """Toggling grow off should restore the original atom count for .res files.""" loader = MoleculeLoader(widget) loader.load_file(data / 'p31c-finalcif.res') asym_count = len(widget.atoms) loader.set_grow(True) loader.set_grow(False) assert len(widget.atoms) == asym_count Fastmolwidget-version-0.5.1/tests/test_molecule2D.py000066400000000000000000000116121516714232100225620ustar00rootroot00000000000000from pathlib import Path import pytest from qtpy import QtWidgets from fastmolwidget.cif.cif_file_io import CifReader from fastmolwidget.molecule2D import calc_volume, RenderItem, MoleculeWidget from fastmolwidget.sdm import Atomtuple app = QtWidgets.QApplication.instance() if not app: app = QtWidgets.QApplication([]) data = Path('tests/test-data') def test_calc_volume(): # Test with orthogonal cell (e.g., cubic 10, 10, 10, 90, 90, 90) vol = calc_volume(10.0, 10.0, 10.0, 90.0, 90.0, 90.0) assert vol == pytest.approx(1000.0, rel=1e-5) # Test with monoclinic cell vol = calc_volume(10.0, 10.0, 10.0, 90.0, 120.0, 90.0) assert vol == pytest.approx(866.0254, rel=1e-5) def test_render_item(): item = RenderItem(is_bond=True, z_order=1.5) assert item.is_bond is True assert item.z_order == 1.5 assert item.atom1 is None def test_molecule_widget_creation(): widget = MoleculeWidget() assert widget.atoms_size == 12 assert widget.fontsize == 13 assert widget.bond_width == 3 assert widget.labels is True assert widget._show_adps is True assert widget.bond_drawer == widget._draw_bond_rounded def test_adp_intersection_line_width_scales_with_zoom(): widget = MoleculeWidget() widget._factor = 0.2 thin = widget._adp_intersection_line_width() widget._factor = 1.0 thick = widget._adp_intersection_line_width() assert thick > thin def test_molecule_widget_with_cif(): cif = CifReader(data / '1979688_small.cif') adp_dict = {dp.label: (dp.U11, dp.U22, dp.U33, dp.U23, dp.U13, dp.U12) for dp in cif.displacement_parameters()} widget = MoleculeWidget() widget.resize(800, 600) widget.open_molecule(list(cif.atoms_orth), cif.cell[:6], adp_dict) widget.show() assert len(widget.atoms) == 94 clicked_atom = widget.atoms[7] clicked_atom.screenx = 80 clicked_atom.screeny = 222 assert widget.is_point_inside_atom(clicked_atom, 80.0, 222) == True # Ensure grabbing the widget content as pixmap (invoking paintEvent) does not crash pixmap = widget.grab() assert not pixmap.isNull() # Test setting parameters and re-drawing widget.labels = False widget.show_adps = False widget.atoms_size = 15 widget.bond_width = 4 widget.repaint() # Test grabbing again to ensure settings do not crash rendering pixmap_updated = widget.grab() assert not pixmap_updated.isNull() # Test interaction (zooming, reset) widget.reset_view() widget.zoom = 1.2 pixmap_transformed = widget.grab() assert not pixmap_transformed.isNull() def test_molecule_widget_toggles(): widget = MoleculeWidget() # Test setting label visibility widget.set_labels_visible(False) assert widget.labels is False widget.show_labels(True) assert widget.labels is True # Test hydrogen visibility widget.show_hydrogens(False) assert widget.show_hydrogens_flag is False # Test ADP visibility widget.show_adps(False) assert widget._show_adps is False # Test bond type toggle widget.show_round_bonds(False) assert widget.bond_drawer == widget._draw_bond widget.show_round_bonds(True) assert widget.bond_drawer == widget._draw_bond_rounded # Test label font setting widget.setLabelFont(20) assert widget.fontsize == 20 widget.setLabelFont(-5) assert widget.fontsize == 1 # Test set background color from qtpy.QtGui import QColor, QPalette from qtpy import QtCore widget.set_background_color(QColor(QtCore.Qt.GlobalColor.black)) assert widget.palette().color(QPalette.ColorRole.Window).name() == QColor(QtCore.Qt.GlobalColor.black).name() def test_molecule_widget_clear(): widget = MoleculeWidget() # create dummy atoms dummy_atom = Atomtuple('C1', 'C', 0.0, 0.0, 0.0, 0) widget.open_molecule([dummy_atom]) assert len(widget.atoms) == 1 assert widget.is_point_inside_atom(widget.atoms[0], 0, 0) == True assert widget.is_point_inside_atom(widget.atoms[0], 100, 100) == False widget.clear() assert len(widget.atoms) == 0 def test_molecule_widget_rotation_matrices(): widget = MoleculeWidget() widget.x_angle = 3.14159 / 2 # 90 degrees approx widget.y_angle = 3.14159 / 2 rx = widget.rotate_x() ry = widget.rotate_y() import numpy as np assert rx.shape == (3, 3) assert ry.shape == (3, 3) # just checking that they run and return a matrix assert isinstance(rx, np.ndarray) def test_mouse_events_record_position(): widget = MoleculeWidget() widget.resize(200, 200) widget.show() from qtpy.QtCore import QPointF, QPoint from qtpy import QtCore from qtpy.QtTest import QTest QTest.mousePress(widget, QtCore.Qt.MouseButton.LeftButton, QtCore.Qt.KeyboardModifier.NoModifier, QPoint(10, 20)) assert widget._lastPos == QPointF(10.0, 20.0) assert widget._pressPos == QPointF(10.0, 20.0) Fastmolwidget-version-0.5.1/tests/test_viewer_widget.py000066400000000000000000000036211516714232100234340ustar00rootroot00000000000000"""Tests for :class:`~fastmolwidget.viewer_widget.MoleculeViewerWidget`.""" from pathlib import Path import pytest from qtpy import QtWidgets from fastmolwidget.viewer_widget import MoleculeViewerWidget app = QtWidgets.QApplication.instance() if not app: app = QtWidgets.QApplication([]) data = Path('tests/test-data') # ------------------------------------------------------------------ # Construction # ------------------------------------------------------------------ def test_construction_no_args(): w = MoleculeViewerWidget() assert w is not None assert w.render_widget is not None # ------------------------------------------------------------------ # load_file # ------------------------------------------------------------------ def test_load_cif(): w = MoleculeViewerWidget() w.load_file(data / '1979688_small.cif') assert len(w.render_widget.atoms) == 94 def test_load_xyz(): w = MoleculeViewerWidget() w.load_file(data / 'test_molecule.xyz') assert len(w.render_widget.atoms) == 5 def test_load_shelx(): w = MoleculeViewerWidget() w.load_file(data / 'test_molecule.res') assert len(w.render_widget.atoms) == 5 def test_load_unsupported_format(): w = MoleculeViewerWidget() with pytest.raises(ValueError, match='Unsupported file format'): w.load_file(data / 'fake.pdb') def test_load_missing_file(): w = MoleculeViewerWidget() with pytest.raises(FileNotFoundError): w.load_file('nonexistent.cif') # ------------------------------------------------------------------ # Rendering sanity check # ------------------------------------------------------------------ def test_viewer_renders(): w = MoleculeViewerWidget() w.load_file(data / '1979688_small.cif') # app.processEvents() assert w.render_widget.width() > 0 assert w.render_widget.height() > 0 pixmap = w.grab() assert not pixmap.isNull() 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