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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1<italic>H</italic>-pyrazol-5-yl]-3-(4-methoxyphenyl)-1-phenyl-1<italic>H</italic>-pyrazole dioxane monosolvate</title><author><name sortKey="Fun, Hoong Kun" sort="Fun, Hoong Kun" uniqKey="Fun H" first="Hoong-Kun" last="Fun">Hoong-Kun Fun</name><affiliation><nlm:aff id="a">X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang,<country>Malaysia</country></nlm:aff></affiliation></author><author><name sortKey="Arshad, Suhana" sort="Arshad, Suhana" uniqKey="Arshad S" first="Suhana" last="Arshad">Suhana Arshad</name><affiliation><nlm:aff id="a">X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang,<country>Malaysia</country></nlm:aff></affiliation></author><author><name sortKey="Malladi, Shridhar" sort="Malladi, Shridhar" uniqKey="Malladi S" first="Shridhar" last="Malladi">Shridhar Malladi</name><affiliation><nlm:aff id="b">Department of Chemistry, National Institute of Technology-Karnataka, Surathkal, Mangalore 575 025,<country>India</country></nlm:aff></affiliation></author><author><name sortKey="Isloor, Arun M" sort="Isloor, Arun M" uniqKey="Isloor A" first="Arun M." last="Isloor">Arun M. Isloor</name><affiliation><nlm:aff id="b">Department of Chemistry, National Institute of Technology-Karnataka, Surathkal, Mangalore 575 025,<country>India</country></nlm:aff></affiliation></author><author><name sortKey="Shivananda, Kammasandra Nanjunda" sort="Shivananda, Kammasandra Nanjunda" uniqKey="Shivananda K" first="Kammasandra Nanjunda" last="Shivananda">Kammasandra Nanjunda Shivananda</name><affiliation><nlm:aff id="c">Schulich faculty of Chemistry, Technion Israel Institute of Technology, Haifa,<country>Israel</country> 32000</nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">22590028</idno><idno type="pmc">3343947</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3343947</idno><idno type="RBID">PMC:3343947</idno><idno type="doi">10.1107/S1600536812009117</idno><date when="2012">2012</date><idno type="wicri:Area/Pmc/Corpus">000986</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000986</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1<italic>H</italic>-pyrazol-5-yl]-3-(4-methoxyphenyl)-1-phenyl-1<italic>H</italic>-pyrazole dioxane monosolvate</title><author><name sortKey="Fun, Hoong Kun" sort="Fun, Hoong Kun" uniqKey="Fun H" first="Hoong-Kun" last="Fun">Hoong-Kun Fun</name><affiliation><nlm:aff id="a">X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang,<country>Malaysia</country></nlm:aff></affiliation></author><author><name sortKey="Arshad, Suhana" sort="Arshad, Suhana" uniqKey="Arshad S" first="Suhana" last="Arshad">Suhana Arshad</name><affiliation><nlm:aff id="a">X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang,<country>Malaysia</country></nlm:aff></affiliation></author><author><name sortKey="Malladi, Shridhar" sort="Malladi, Shridhar" uniqKey="Malladi S" first="Shridhar" last="Malladi">Shridhar Malladi</name><affiliation><nlm:aff id="b">Department of Chemistry, National Institute of Technology-Karnataka, Surathkal, Mangalore 575 025,<country>India</country></nlm:aff></affiliation></author><author><name sortKey="Isloor, Arun M" sort="Isloor, Arun M" uniqKey="Isloor A" first="Arun M." last="Isloor">Arun M. Isloor</name><affiliation><nlm:aff id="b">Department of Chemistry, National Institute of Technology-Karnataka, Surathkal, Mangalore 575 025,<country>India</country></nlm:aff></affiliation></author><author><name sortKey="Shivananda, Kammasandra Nanjunda" sort="Shivananda, Kammasandra Nanjunda" uniqKey="Shivananda K" first="Kammasandra Nanjunda" last="Shivananda">Kammasandra Nanjunda Shivananda</name><affiliation><nlm:aff id="c">Schulich faculty of Chemistry, Technion Israel Institute of Technology, Haifa,<country>Israel</country> 32000</nlm:aff></affiliation></author></analytic><series><title level="j">Acta Crystallographica Section E: Structure Reports Online</title><idno type="eISSN">1600-5368</idno><imprint><date when="2012">2012</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>In the title compound, C<sub>37</sub>H<sub>30</sub>N<sub>4</sub>O·C<sub>4</sub>H<sub>8</sub>O<sub>2</sub>, the dihedral angle between the pyrazole and dihydropyrazole rings is 74.09 (10)°. In the crystal, the components are linked into centrosymmetric tetramers (two main molecules and two solvent molecules) by C—H⋯O hydrogen bonds. C—H⋯π and π–π [shortest centroid-centroid separation = 3.6546 (9) Å] interactions are also observed.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct></listBibl></div1></back></TEI><pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-ta">Acta Crystallogr Sect E Struct Rep Online</journal-id><journal-id journal-id-type="iso-abbrev">Acta Crystallogr Sect E Struct Rep Online</journal-id><journal-id journal-id-type="publisher-id">Acta Cryst. E</journal-id><journal-title-group><journal-title>Acta Crystallographica Section E: Structure Reports Online</journal-title></journal-title-group><issn pub-type="epub">1600-5368</issn><publisher><publisher-name>International Union of Crystallography</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">22590028</article-id><article-id pub-id-type="pmc">3343947</article-id><article-id pub-id-type="publisher-id">hb6659</article-id><article-id pub-id-type="doi">10.1107/S1600536812009117</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536812009117</article-id><article-categories><subj-group subj-group-type="heading"><subject>Organic Papers</subject></subj-group></article-categories><title-group><article-title>4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1<italic>H</italic>-pyrazol-5-yl]-3-(4-methoxyphenyl)-1-phenyl-1<italic>H</italic>-pyrazole dioxane monosolvate</article-title><alt-title><italic>C<sub>37</sub>H<sub>30</sub>N<sub>4</sub>O·C<sub>4</sub>H<sub>8</sub>O<sub>2</sub></italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Fun</surname><given-names>Hoong-Kun</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="corresp" rid="cor">*</xref><xref ref-type="author-notes" rid="aunote1">‡</xref></contrib><contrib contrib-type="author"><name><surname>Arshad</surname><given-names>Suhana</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Malladi</surname><given-names>Shridhar</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Isloor</surname><given-names>Arun M.</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Shivananda</surname><given-names>Kammasandra Nanjunda</given-names></name><xref ref-type="aff" rid="c">c</xref></contrib><aff id="a"><label>a</label>X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang,<country>Malaysia</country></aff><aff id="b"><label>b</label>Department of Chemistry, National Institute of Technology-Karnataka, Surathkal, Mangalore 575 025,<country>India</country></aff><aff id="c"><label>c</label>Schulich faculty of Chemistry, Technion Israel Institute of Technology, Haifa,<country>Israel</country> 32000</aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>hkfun@usm.my</email></corresp><fn id="aunote1"><label>‡</label><p>Thomson Reuters ResearcherID: A-3561-2009.</p></fn></author-notes><pub-date pub-type="collection"><day>01</day><month>4</month><year>2012</year></pub-date><pub-date pub-type="epub"><day>07</day><month>3</month><year>2012</year></pub-date><pub-date pub-type="pmc-release"><day>07</day><month>3</month><year>2012</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>68</volume><issue>Pt 4</issue><issue-id pub-id-type="publisher-id">e120400</issue-id><fpage>o972</fpage><lpage>o973</lpage><history><date date-type="received"><day>27</day><month>2</month><year>2012</year></date><date date-type="accepted"><day>29</day><month>2</month><year>2012</year></date></history><permissions><copyright-statement>© Fun et al. 2012</copyright-statement><copyright-year>2012</copyright-year><license license-type="open-access" xlink:href="http://creativecommons.org/licenses/by/2.0/uk/"><license-p>This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.</license-p></license></permissions><self-uri xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536812009117">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>In the title compound, C<sub>37</sub>H<sub>30</sub>N<sub>4</sub>O·C<sub>4</sub>H<sub>8</sub>O<sub>2</sub>, the dihedral angle between the pyrazole and dihydropyrazole rings is 74.09 (10)°. In the crystal, the components are linked into centrosymmetric tetramers (two main molecules and two solvent molecules) by C—H⋯O hydrogen bonds. C—H⋯π and π–π [shortest centroid-centroid separation = 3.6546 (9) Å] interactions are also observed.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature
</title><p>For the biological and pharmacological activity of pyrazolines, see, for example: Sahu <italic>et al.</italic> (2008<xref ref-type="bibr" rid="bb5"> ▶</xref>). For ring conformations, see: Cremer & Pople (1975<xref ref-type="bibr" rid="bb4"> ▶</xref>). For the stability of the temperature controller used in the data collection, see: Cosier & Glazer (1986<xref ref-type="bibr" rid="bb3"> ▶</xref>). For standard bond lengths, see: Allen <italic>et al.</italic> (1987<xref ref-type="bibr" rid="bb1"> ▶</xref>).<chem-struct id="scheme1"><graphic xlink:href="e-68-0o972-scheme1.jpg" position="float"></graphic></chem-struct></p></sec><sec id="sec2"><title>Experimental
</title><sec id="sec2.1"><title></title><sec id="sec2.1.1"><title>Crystal data
</title><p><list list-type="simple"><list-item><p>C<sub>37</sub>H<sub>30</sub>N<sub>4</sub>O·C<sub>4</sub>H<sub>8</sub>O<sub>2</sub></p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 634.75</p></list-item><list-item><p>Triclinic, <inline-formula><inline-graphic xlink:href="e-68-0o972-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 11.1189 (2) Å</p></list-item><list-item><p><italic>b</italic> = 13.0541 (2) Å</p></list-item><list-item><p><italic>c</italic> = 13.0852 (2) Å</p></list-item><list-item><p>α = 117.309 (1)°</p></list-item><list-item><p>β = 90.468 (1)°</p></list-item><list-item><p>γ = 98.558 (1)°</p></list-item><list-item><p><italic>V</italic> = 1662.48 (5) Å<sup>3</sup></p></list-item><list-item><p><italic>Z</italic> = 2</p></list-item><list-item><p>Mo <italic>K</italic>α radiation</p></list-item><list-item><p>μ = 0.08 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 100 K</p></list-item><list-item><p>0.26 × 0.19 × 0.05 mm</p></list-item></list></p></sec><sec id="sec2.1.2"><title>Data collection
</title><p><list list-type="simple"><list-item><p>Bruker SMART APEXII CCD diffractometer</p></list-item><list-item><p>Absorption correction: multi-scan (<italic>SADABS</italic>; Bruker, 2009<xref ref-type="bibr" rid="bb2"> ▶</xref>) <italic>T</italic><sub>min</sub> = 0.979, <italic>T</italic><sub>max</sub> = 0.996</p></list-item><list-item><p>31208 measured reflections</p></list-item><list-item><p>9701 independent reflections</p></list-item><list-item><p>5913 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.046</p></list-item></list></p></sec><sec id="sec2.1.3"><title>Refinement
</title><p><list list-type="simple"><list-item><p><italic>R</italic>[<italic>F</italic><sup>2</sup> > 2σ(<italic>F</italic><sup>2</sup>)] = 0.056</p></list-item><list-item><p><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.126</p></list-item><list-item><p><italic>S</italic> = 1.01</p></list-item><list-item><p>9701 reflections</p></list-item><list-item><p>433 parameters</p></list-item><list-item><p>H-atom parameters constrained</p></list-item><list-item><p>Δρ<sub>max</sub> = 0.32 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −0.27 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e567"><title></title><p>Data collection: <italic>APEX2</italic> (Bruker, 2009<xref ref-type="bibr" rid="bb2"> ▶</xref>); cell refinement: <italic>SAINT</italic> (Bruker, 2009<xref ref-type="bibr" rid="bb2"> ▶</xref>); data reduction: <italic>SAINT</italic>; program(s) used to solve structure: <italic>SHELXTL</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb6"> ▶</xref>); program(s) used to refine structure: <italic>SHELXTL</italic>; molecular graphics: <italic>SHELXTL</italic>; software used to prepare material for publication: <italic>SHELXTL</italic> and <italic>PLATON</italic> (Spek, 2009<xref ref-type="bibr" rid="bb7"> ▶</xref>).</p></sec></sec><sec sec-type="supplementary-material"><title>Supplementary Material</title><supplementary-material content-type="local-data" xlink:href="e-68-0o972-sup1.cif" position="float" xlink:type="simple"><p>Crystal structure: contains datablock(s) global, I. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536812009117/hb6659sup1.cif">10.1107/S1600536812009117/hb6659sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-68-0o972-sup1.cif" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material content-type="local-data" xlink:href="e-68-0o972-Isup2.hkl" position="float" xlink:type="simple"><p>Structure factors: contains datablock(s) I. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536812009117/hb6659Isup2.hkl">10.1107/S1600536812009117/hb6659Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-68-0o972-Isup2.hkl" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material content-type="local-data" xlink:href="e-68-0o972-Isup3.cml" mimetype="chemical" mime-subtype="x-cml" position="float" xlink:type="simple"><p>Supplementary material file. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536812009117/hb6659Isup3.cml">10.1107/S1600536812009117/hb6659Isup3.cml</ext-link></p></supplementary-material><supplementary-material position="float" xlink:type="simple"><p>Additional supplementary materials: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendsupfiles?hb6659&file=hb6659sup0.html&mime=text/html" xlink:type="simple"> crystallographic information</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendcif?hb6659sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?hb6659&checkcif=yes" xlink:type="simple">checkCIF report</ext-link></p></supplementary-material></sec></body><back><fn-group><fn id="fnu1"><p>Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendsup?hb6659">HB6659</ext-link>).</p></fn></fn-group><ack><p>HKF and SA thank Universiti Sains Malaysia (USM) for the Research University Grant (1001/PFIZIK/811160). SA thanks the Malaysian Government and USM for the Academic Staff Training Scheme (ASTS) award. AMI is thankful to the Board of Research in Nuclear Sciences, Government of India for the Young Scientist award. AMI also thanks the Vision Group on Science & Technology, Government of Karnataka, India, for the Best Research Paper award.</p></ack><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>Comment </title><p>Pyrazolines are well-known and important nitrogen containing five-membered
heterocyclic compounds with biological and pharmacological activities
such as analgesic properties (Sahu <italic>et al.</italic>, 2008).
As part of our investigations of this area, we have synthesized the
title compound to study its crystal structure (Fig. 1).</p><p>The solvent 1,4-dioxane ring
(O2/O3/C39–C42) adopts a chair conformation (Cremer & Pople, 1975)
with
puckering parameters Q= 0.567 (2) Å, Θ= 179.0 (2)° and Φ= 302 (6)°.
The ring A (N1/N2/C7/C14/C16), B (N3/N4/C17/C24/C25), C (C1–C6), D (C8–C13),
E (C18–C23), F (C26–C31) and G (C32–C37) are essentially planar. The
dihedral angle between the least-square planes of the rings are
A/B = 74.09 (10)°, A/C = 42.50 (10)°, A/D = 8.04 (11)°, A/E = 86.29 (9)°,
A/F = 77.25 (9)°, A/G = 83.37 (9)°, B/C = 55.81 (8)°, B/D = 74.18 (10)°,
B/E = 19.64 (8)°, B/F = 3.18 (8)°, B/G = 30.67 (8)°, C/D = 49.32 (9)°,
C/E = 71.40 (8)°, C/F = 57.94 (8)°, C/G = 86.47 (8)°, D/E = 86.48 (9)°,
D/F = 77.36 (9)°, D/G = 86.35 (9)°, E/F = 16.50 (7)°, E/F = 20.45 (7)°
and F/G = 28.72 (7)°.</p><p>The crystal structure is shown in Fig. 2. The molecules are linked into
centrosymmetric tetramers (two main molecules and two solvent molecules)
<italic>via</italic> C14—H14A···O2 and C41—H41B···O1 hydrogen bonds
(Table 1). C—H···π interactions (Table 1) and π···π interactions of
<italic>Cg</italic>2···<italic>Cg</italic>1 = 3.6546 (9) Å (symmetry code: x,y,z) and
<italic>Cg</italic>2···<italic>Cg</italic>4 = 3.7773 (10) Å (symmetry code: 2-x,1-y,-z)
further stabilized the crystal structure. [<italic>Cg</italic>1, <italic>Cg</italic>2 ,
<italic>Cg</italic>3, <italic>Cg</italic>4 and <italic>Cg</italic>5 are the centroids of the
N1/N2/C7/C14/C16, N3/N4/C17/C24/C25, C1–C6, C26–C31 and C32–C37 rings,
respectively].</p></sec><sec id="experimental"><title>Experimental </title><p>A mixture of (<italic>E</italic>)-1-(biphenyl-4-yl)-3-(3-(4-methoxyphenyl)-1-phenyl-1
<italic>H</italic>-pyrazol-4-yl)prop-2-en-1-one (0.456 g, 1.0 mmol) and phenylhydrazine
(0.162 g, 1.5 mmol) was refluxed in glacial acetic acid for 4 h. The mixture
was then cooled to room temperature and resulting solid was filtered and dried
to get title compound. Yield: 0.31 g, 56.77%. <italic>M.p.</italic>: 437–439 K.
1,4-Dioxane was used as crystallization solvent to yield colourless plates.</p></sec><sec id="refinement"><title>Refinement </title><p>The H atoms were
positioned geometrically [C–H = 0.95–0.99 Å] and refined using a riding
model with <italic>U</italic><sub>iso</sub>(H) = 1.2 or 1.5 <italic>U</italic><sub>eq</sub>(C). A rotating group
model was applied to the methyl group.</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>The molecular structure of the title compound, showing 30% probability displacement ellipsoids.</p></caption><graphic xlink:href="e-68-0o972-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>The crystal packing of the title compound. For the sake of clarity, those H atoms not involved in the intermolecular interactions (dashed lines) have been omitted.</p></caption><graphic xlink:href="e-68-0o972-fig2"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e171"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">C<sub>37</sub>H<sub>30</sub>N<sub>4</sub>O·C<sub>4</sub>H<sub>8</sub>O<sub>2</sub></td><td rowspan="1" colspan="1"><italic>Z</italic> = 2</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 634.75</td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 672</td></tr><tr><td rowspan="1" colspan="1">Triclinic, <italic>P</italic>1</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 1.268 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">Hall symbol: -P 1</td><td rowspan="1" colspan="1">Mo <italic>K</italic>α radiation, λ = 0.71073 Å</td></tr><tr><td rowspan="1" colspan="1"><italic>a</italic> = 11.1189 (2) Å</td><td rowspan="1" colspan="1">Cell parameters from 6011 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 13.0541 (2) Å</td><td rowspan="1" colspan="1">θ = 2.3–29.9°</td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 13.0852 (2) Å</td><td rowspan="1" colspan="1">µ = 0.08 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1">α = 117.309 (1)°</td><td rowspan="1" colspan="1"><italic>T</italic> = 100 K</td></tr><tr><td rowspan="1" colspan="1">β = 90.468 (1)°</td><td rowspan="1" colspan="1">Plate, colourless</td></tr><tr><td rowspan="1" colspan="1">γ = 98.558 (1)°</td><td rowspan="1" colspan="1">0.26 × 0.19 × 0.05 mm</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 1662.48 (5) Å<sup>3</sup></td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e314"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">Bruker SMART APEXII CCD diffractometer</td><td rowspan="1" colspan="1">9701 independent reflections</td></tr><tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td><td rowspan="1" colspan="1">5913 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</td></tr><tr><td rowspan="1" colspan="1">Graphite monochromator</td><td rowspan="1" colspan="1"><italic>R</italic><sub>int</sub> = 0.046</td></tr><tr><td rowspan="1" colspan="1">φ and ω scans</td><td rowspan="1" colspan="1">θ<sub>max</sub> = 30.1°, θ<sub>min</sub> = 1.8°</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: multi-scan (<italic>SADABS</italic>; Bruker, 2009)</td><td rowspan="1" colspan="1"><italic>h</italic> = −15→15</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.979, <italic>T</italic><sub>max</sub> = 0.996</td><td rowspan="1" colspan="1"><italic>k</italic> = −18→18</td></tr><tr><td rowspan="1" colspan="1">31208 measured reflections</td><td rowspan="1" colspan="1"><italic>l</italic> = −17→18</td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e431"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">Refinement on <italic>F</italic><sup>2</sup></td><td rowspan="1" colspan="1">Primary atom site location: structure-invariant direct methods</td></tr><tr><td rowspan="1" colspan="1">Least-squares matrix: full</td><td rowspan="1" colspan="1">Secondary atom site location: difference Fourier map</td></tr><tr><td rowspan="1" colspan="1"><italic>R</italic>[<italic>F</italic><sup>2</sup> > 2σ(<italic>F</italic><sup>2</sup>)] = 0.056</td><td rowspan="1" colspan="1">Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td rowspan="1" colspan="1"><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.126</td><td rowspan="1" colspan="1">H-atom parameters constrained</td></tr><tr><td rowspan="1" colspan="1"><italic>S</italic> = 1.01</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.0464<italic>P</italic>)<sup>2</sup> + 0.3385<italic>P</italic>] where <italic>P</italic> = (<italic>F</italic><sub>o</sub><sup>2</sup> + 2<italic>F</italic><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td rowspan="1" colspan="1">9701 reflections</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> < 0.001</td></tr><tr><td rowspan="1" colspan="1">433 parameters</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 0.32 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">0 restraints</td><td rowspan="1" colspan="1">Δρ<sub>min</sub> = −0.27 e Å<sup>−</sup><sup>3</sup></td></tr></table></table-wrap></sec><sec id="specialdetails"><title>Special details</title><table-wrap position="anchor" id="d1e588"><table rules="all" frame="box" style="table-layout:fixed"><tr><td rowspan="1" colspan="1">Experimental. The crystal was placed in the cold stream of an Oxford Cryosystems Cobra
open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating at 100.0 (1) K.</td></tr><tr><td rowspan="1" colspan="1">Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.</td></tr><tr><td rowspan="1" colspan="1">Refinement. Refinement of <italic>F</italic><sup>2</sup> against ALL reflections. The weighted <italic>R</italic>-factor
<italic>wR</italic> and goodness of fit <italic>S</italic> are based on <italic>F</italic><sup>2</sup>, conventional
<italic>R</italic>-factors <italic>R</italic> are based on <italic>F</italic>, with <italic>F</italic> set to zero for
negative <italic>F</italic><sup>2</sup>. The threshold expression of <italic>F</italic><sup>2</sup> >
σ(<italic>F</italic><sup>2</sup>) is used only for calculating <italic>R</italic>-factors(gt) <italic>etc</italic>.
and is not relevant to the choice of reflections for refinement.
<italic>R</italic>-factors based on <italic>F</italic><sup>2</sup> are statistically about twice as large
as those based on <italic>F</italic>, and <italic>R</italic>- factors based on ALL data will be
even larger.</td></tr></table></table-wrap></sec><sec id="tablewrapcoords"><title>Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å<sup>2</sup>)</title><table-wrap position="anchor" id="d1e693"><table rules="all" frame="box" style="table-layout:fixed" summary=""><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"><italic>x</italic></td><td rowspan="1" colspan="1"><italic>y</italic></td><td rowspan="1" colspan="1"><italic>z</italic></td><td rowspan="1" colspan="1"><italic>U</italic><sub>iso</sub>*/<italic>U</italic><sub>eq</sub></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.38654 (11)</td><td rowspan="1" colspan="1">0.04602 (10)</td><td rowspan="1" colspan="1">−0.41845 (10)</td><td rowspan="1" colspan="1">0.0311 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.39934 (11)</td><td rowspan="1" colspan="1">0.40181 (11)</td><td rowspan="1" colspan="1">0.12580 (11)</td><td rowspan="1" colspan="1">0.0175 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.46058 (11)</td><td rowspan="1" colspan="1">0.47467 (11)</td><td rowspan="1" colspan="1">0.23135 (10)</td><td rowspan="1" colspan="1">0.0168 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N3</td><td rowspan="1" colspan="1">0.92168 (11)</td><td rowspan="1" colspan="1">0.51162 (11)</td><td rowspan="1" colspan="1">0.16922 (11)</td><td rowspan="1" colspan="1">0.0191 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N4</td><td rowspan="1" colspan="1">0.82182 (11)</td><td rowspan="1" colspan="1">0.42528 (11)</td><td rowspan="1" colspan="1">0.14802 (11)</td><td rowspan="1" colspan="1">0.0195 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.51535 (14)</td><td rowspan="1" colspan="1">0.30555 (14)</td><td rowspan="1" colspan="1">−0.15631 (13)</td><td rowspan="1" colspan="1">0.0195 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1A</td><td rowspan="1" colspan="1">0.5745</td><td rowspan="1" colspan="1">0.3739</td><td rowspan="1" colspan="1">−0.1354</td><td rowspan="1" colspan="1">0.023*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.48901 (14)</td><td rowspan="1" colspan="1">0.22438 (14)</td><td rowspan="1" colspan="1">−0.27172 (14)</td><td rowspan="1" colspan="1">0.0220 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2A</td><td rowspan="1" colspan="1">0.5292</td><td rowspan="1" colspan="1">0.2379</td><td rowspan="1" colspan="1">−0.3293</td><td rowspan="1" colspan="1">0.026*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.40379 (14)</td><td rowspan="1" colspan="1">0.12316 (14)</td><td rowspan="1" colspan="1">−0.30321 (13)</td><td rowspan="1" colspan="1">0.0216 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.34192 (14)</td><td rowspan="1" colspan="1">0.10595 (14)</td><td rowspan="1" colspan="1">−0.21927 (14)</td><td rowspan="1" colspan="1">0.0227 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4A</td><td rowspan="1" colspan="1">0.2815</td><td rowspan="1" colspan="1">0.0384</td><td rowspan="1" colspan="1">−0.2405</td><td rowspan="1" colspan="1">0.027*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.36886 (14)</td><td rowspan="1" colspan="1">0.18822 (13)</td><td rowspan="1" colspan="1">−0.10394 (13)</td><td rowspan="1" colspan="1">0.0200 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H5A</td><td rowspan="1" colspan="1">0.3265</td><td rowspan="1" colspan="1">0.1758</td><td rowspan="1" colspan="1">−0.0467</td><td rowspan="1" colspan="1">0.024*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.45637 (13)</td><td rowspan="1" colspan="1">0.28837 (13)</td><td rowspan="1" colspan="1">−0.07028 (13)</td><td rowspan="1" colspan="1">0.0165 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.48691 (13)</td><td rowspan="1" colspan="1">0.37256 (13)</td><td rowspan="1" colspan="1">0.05328 (13)</td><td rowspan="1" colspan="1">0.0163 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.39562 (14)</td><td rowspan="1" colspan="1">0.52468 (13)</td><td rowspan="1" colspan="1">0.33118 (13)</td><td rowspan="1" colspan="1">0.0188 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.26970 (15)</td><td rowspan="1" colspan="1">0.51084 (15)</td><td rowspan="1" colspan="1">0.32004 (15)</td><td rowspan="1" colspan="1">0.0306 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H9A</td><td rowspan="1" colspan="1">0.2259</td><td rowspan="1" colspan="1">0.4682</td><td rowspan="1" colspan="1">0.2460</td><td rowspan="1" colspan="1">0.037*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.20800 (16)</td><td rowspan="1" colspan="1">0.56008 (17)</td><td rowspan="1" colspan="1">0.41854 (16)</td><td rowspan="1" colspan="1">0.0397 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H10A</td><td rowspan="1" colspan="1">0.1215</td><td rowspan="1" colspan="1">0.5506</td><td rowspan="1" colspan="1">0.4111</td><td rowspan="1" colspan="1">0.048*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.26965 (16)</td><td rowspan="1" colspan="1">0.62242 (15)</td><td rowspan="1" colspan="1">0.52684 (15)</td><td rowspan="1" colspan="1">0.0323 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H11A</td><td rowspan="1" colspan="1">0.2264</td><td rowspan="1" colspan="1">0.6554</td><td rowspan="1" colspan="1">0.5935</td><td rowspan="1" colspan="1">0.039*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.39533 (16)</td><td rowspan="1" colspan="1">0.63607 (16)</td><td rowspan="1" colspan="1">0.53661 (15)</td><td rowspan="1" colspan="1">0.0315 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H12A</td><td rowspan="1" colspan="1">0.4389</td><td rowspan="1" colspan="1">0.6792</td><td rowspan="1" colspan="1">0.6107</td><td rowspan="1" colspan="1">0.038*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C13</td><td rowspan="1" colspan="1">0.45882 (15)</td><td rowspan="1" colspan="1">0.58756 (15)</td><td rowspan="1" colspan="1">0.43952 (14)</td><td rowspan="1" colspan="1">0.0263 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H13A</td><td rowspan="1" colspan="1">0.5454</td><td rowspan="1" colspan="1">0.5974</td><td rowspan="1" colspan="1">0.4472</td><td rowspan="1" colspan="1">0.032*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C14</td><td rowspan="1" colspan="1">0.58366 (13)</td><td rowspan="1" colspan="1">0.49157 (13)</td><td rowspan="1" colspan="1">0.22507 (13)</td><td rowspan="1" colspan="1">0.0182 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H14A</td><td rowspan="1" colspan="1">0.6438</td><td rowspan="1" colspan="1">0.5391</td><td rowspan="1" colspan="1">0.2876</td><td rowspan="1" colspan="1">0.022*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C16</td><td rowspan="1" colspan="1">0.60449 (13)</td><td rowspan="1" colspan="1">0.42740 (13)</td><td rowspan="1" colspan="1">0.11198 (13)</td><td rowspan="1" colspan="1">0.0168 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C17</td><td rowspan="1" colspan="1">0.72666 (13)</td><td rowspan="1" colspan="1">0.41884 (14)</td><td rowspan="1" colspan="1">0.06391 (13)</td><td rowspan="1" colspan="1">0.0180 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H17A</td><td rowspan="1" colspan="1">0.7214</td><td rowspan="1" colspan="1">0.3439</td><td rowspan="1" colspan="1">−0.0093</td><td rowspan="1" colspan="1">0.022*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C18</td><td rowspan="1" colspan="1">0.83724 (13)</td><td rowspan="1" colspan="1">0.33063 (13)</td><td rowspan="1" colspan="1">0.16535 (13)</td><td rowspan="1" colspan="1">0.0176 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C19</td><td rowspan="1" colspan="1">0.74746 (14)</td><td rowspan="1" colspan="1">0.23032 (14)</td><td rowspan="1" colspan="1">0.12384 (13)</td><td rowspan="1" colspan="1">0.0196 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H19A</td><td rowspan="1" colspan="1">0.6732</td><td rowspan="1" colspan="1">0.2274</td><td rowspan="1" colspan="1">0.0855</td><td rowspan="1" colspan="1">0.024*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C20</td><td rowspan="1" colspan="1">0.76629 (14)</td><td rowspan="1" colspan="1">0.13530 (14)</td><td rowspan="1" colspan="1">0.13839 (14)</td><td rowspan="1" colspan="1">0.0223 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H20A</td><td rowspan="1" colspan="1">0.7057</td><td rowspan="1" colspan="1">0.0667</td><td rowspan="1" colspan="1">0.1077</td><td rowspan="1" colspan="1">0.027*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C21</td><td rowspan="1" colspan="1">0.87245 (15)</td><td rowspan="1" colspan="1">0.13869 (15)</td><td rowspan="1" colspan="1">0.19716 (14)</td><td rowspan="1" colspan="1">0.0240 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H21A</td><td rowspan="1" colspan="1">0.8844</td><td rowspan="1" colspan="1">0.0735</td><td rowspan="1" colspan="1">0.2077</td><td rowspan="1" colspan="1">0.029*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C22</td><td rowspan="1" colspan="1">0.96060 (14)</td><td rowspan="1" colspan="1">0.23863 (14)</td><td rowspan="1" colspan="1">0.24010 (13)</td><td rowspan="1" colspan="1">0.0219 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H22A</td><td rowspan="1" colspan="1">1.0333</td><td rowspan="1" colspan="1">0.2419</td><td rowspan="1" colspan="1">0.2809</td><td rowspan="1" colspan="1">0.026*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C23</td><td rowspan="1" colspan="1">0.94465 (14)</td><td rowspan="1" colspan="1">0.33354 (14)</td><td rowspan="1" colspan="1">0.22467 (13)</td><td rowspan="1" colspan="1">0.0191 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H23A</td><td rowspan="1" colspan="1">1.0065</td><td rowspan="1" colspan="1">0.4011</td><td rowspan="1" colspan="1">0.2542</td><td rowspan="1" colspan="1">0.023*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C24</td><td rowspan="1" colspan="1">0.77997 (13)</td><td rowspan="1" colspan="1">0.52319 (14)</td><td rowspan="1" colspan="1">0.04252 (14)</td><td rowspan="1" colspan="1">0.0219 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H24A</td><td rowspan="1" colspan="1">0.7918</td><td rowspan="1" colspan="1">0.4971</td><td rowspan="1" colspan="1">−0.0401</td><td rowspan="1" colspan="1">0.026*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H24B</td><td rowspan="1" colspan="1">0.7266</td><td rowspan="1" colspan="1">0.5832</td><td rowspan="1" colspan="1">0.0685</td><td rowspan="1" colspan="1">0.026*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C25</td><td rowspan="1" colspan="1">0.90040 (13)</td><td rowspan="1" colspan="1">0.56884 (13)</td><td rowspan="1" colspan="1">0.11509 (13)</td><td rowspan="1" colspan="1">0.0183 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C26</td><td rowspan="1" colspan="1">0.98614 (14)</td><td rowspan="1" colspan="1">0.67053 (13)</td><td rowspan="1" colspan="1">0.12592 (13)</td><td rowspan="1" colspan="1">0.0186 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C27</td><td rowspan="1" colspan="1">1.09754 (14)</td><td rowspan="1" colspan="1">0.70889 (14)</td><td rowspan="1" colspan="1">0.19448 (13)</td><td rowspan="1" colspan="1">0.0197 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H27A</td><td rowspan="1" colspan="1">1.1187</td><td rowspan="1" colspan="1">0.6675</td><td rowspan="1" colspan="1">0.2338</td><td rowspan="1" colspan="1">0.024*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C28</td><td rowspan="1" colspan="1">1.17650 (14)</td><td rowspan="1" colspan="1">0.80617 (13)</td><td rowspan="1" colspan="1">0.20528 (13)</td><td rowspan="1" colspan="1">0.0196 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H28A</td><td rowspan="1" colspan="1">1.2511</td><td rowspan="1" colspan="1">0.8308</td><td rowspan="1" colspan="1">0.2524</td><td rowspan="1" colspan="1">0.023*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C29</td><td rowspan="1" colspan="1">1.14944 (13)</td><td rowspan="1" colspan="1">0.86939 (13)</td><td rowspan="1" colspan="1">0.14855 (13)</td><td rowspan="1" colspan="1">0.0179 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C30</td><td rowspan="1" colspan="1">1.03849 (14)</td><td rowspan="1" colspan="1">0.83051 (14)</td><td rowspan="1" colspan="1">0.07968 (13)</td><td rowspan="1" colspan="1">0.0209 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H30A</td><td rowspan="1" colspan="1">1.0178</td><td rowspan="1" colspan="1">0.8715</td><td rowspan="1" colspan="1">0.0398</td><td rowspan="1" colspan="1">0.025*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C31</td><td rowspan="1" colspan="1">0.95847 (14)</td><td rowspan="1" colspan="1">0.73316 (14)</td><td rowspan="1" colspan="1">0.06885 (14)</td><td rowspan="1" colspan="1">0.0209 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H31A</td><td rowspan="1" colspan="1">0.8837</td><td rowspan="1" colspan="1">0.7087</td><td rowspan="1" colspan="1">0.0219</td><td rowspan="1" colspan="1">0.025*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C32</td><td rowspan="1" colspan="1">1.23501 (14)</td><td rowspan="1" colspan="1">0.97374 (13)</td><td rowspan="1" colspan="1">0.16014 (13)</td><td rowspan="1" colspan="1">0.0181 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C33</td><td rowspan="1" colspan="1">1.36075 (14)</td><td rowspan="1" colspan="1">0.98388 (14)</td><td rowspan="1" colspan="1">0.18125 (14)</td><td rowspan="1" colspan="1">0.0220 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H33A</td><td rowspan="1" colspan="1">1.3919</td><td rowspan="1" colspan="1">0.9235</td><td rowspan="1" colspan="1">0.1888</td><td rowspan="1" colspan="1">0.026*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C34</td><td rowspan="1" colspan="1">1.44036 (15)</td><td rowspan="1" colspan="1">1.08082 (14)</td><td rowspan="1" colspan="1">0.19126 (14)</td><td rowspan="1" colspan="1">0.0251 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H34A</td><td rowspan="1" colspan="1">1.5256</td><td rowspan="1" colspan="1">1.0864</td><td rowspan="1" colspan="1">0.2057</td><td rowspan="1" colspan="1">0.030*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C35</td><td rowspan="1" colspan="1">1.39703 (15)</td><td rowspan="1" colspan="1">1.16958 (14)</td><td rowspan="1" colspan="1">0.18037 (14)</td><td rowspan="1" colspan="1">0.0234 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H35A</td><td rowspan="1" colspan="1">1.4521</td><td rowspan="1" colspan="1">1.2358</td><td rowspan="1" colspan="1">0.1870</td><td rowspan="1" colspan="1">0.028*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C36</td><td rowspan="1" colspan="1">1.27214 (15)</td><td rowspan="1" colspan="1">1.16119 (14)</td><td rowspan="1" colspan="1">0.15967 (13)</td><td rowspan="1" colspan="1">0.0224 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H36A</td><td rowspan="1" colspan="1">1.2415</td><td rowspan="1" colspan="1">1.2218</td><td rowspan="1" colspan="1">0.1522</td><td rowspan="1" colspan="1">0.027*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C37</td><td rowspan="1" colspan="1">1.19241 (14)</td><td rowspan="1" colspan="1">1.06422 (13)</td><td rowspan="1" colspan="1">0.14991 (13)</td><td rowspan="1" colspan="1">0.0201 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H37A</td><td rowspan="1" colspan="1">1.1072</td><td rowspan="1" colspan="1">1.0592</td><td rowspan="1" colspan="1">0.1360</td><td rowspan="1" colspan="1">0.024*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C38</td><td rowspan="1" colspan="1">0.3130 (2)</td><td rowspan="1" colspan="1">−0.06576 (16)</td><td rowspan="1" colspan="1">−0.45170 (16)</td><td rowspan="1" colspan="1">0.0404 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H38A</td><td rowspan="1" colspan="1">0.3075</td><td rowspan="1" colspan="1">−0.1126</td><td rowspan="1" colspan="1">−0.5359</td><td rowspan="1" colspan="1">0.061*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H38B</td><td rowspan="1" colspan="1">0.2310</td><td rowspan="1" colspan="1">−0.0552</td><td rowspan="1" colspan="1">−0.4264</td><td rowspan="1" colspan="1">0.061*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H38C</td><td rowspan="1" colspan="1">0.3501</td><td rowspan="1" colspan="1">−0.1061</td><td rowspan="1" colspan="1">−0.4156</td><td rowspan="1" colspan="1">0.061*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.76445 (11)</td><td rowspan="1" colspan="1">0.69333 (11)</td><td rowspan="1" colspan="1">0.43578 (10)</td><td rowspan="1" colspan="1">0.0364 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.96457 (11)</td><td rowspan="1" colspan="1">0.86884 (11)</td><td rowspan="1" colspan="1">0.57046 (11)</td><td rowspan="1" colspan="1">0.0367 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C39</td><td rowspan="1" colspan="1">0.98147 (17)</td><td rowspan="1" colspan="1">0.75738 (17)</td><td rowspan="1" colspan="1">0.48241 (17)</td><td rowspan="1" colspan="1">0.0401 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H39A</td><td rowspan="1" colspan="1">1.0561</td><td rowspan="1" colspan="1">0.7364</td><td rowspan="1" colspan="1">0.5041</td><td rowspan="1" colspan="1">0.048*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H39B</td><td rowspan="1" colspan="1">0.9930</td><td rowspan="1" colspan="1">0.7615</td><td rowspan="1" colspan="1">0.4094</td><td rowspan="1" colspan="1">0.048*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C40</td><td rowspan="1" colspan="1">0.85522 (17)</td><td rowspan="1" colspan="1">0.89691 (16)</td><td rowspan="1" colspan="1">0.53937 (16)</td><td rowspan="1" colspan="1">0.0361 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H40A</td><td rowspan="1" colspan="1">0.8634</td><td rowspan="1" colspan="1">0.9021</td><td rowspan="1" colspan="1">0.4665</td><td rowspan="1" colspan="1">0.043*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H40B</td><td rowspan="1" colspan="1">0.8421</td><td rowspan="1" colspan="1">0.9740</td><td rowspan="1" colspan="1">0.6004</td><td rowspan="1" colspan="1">0.043*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C41</td><td rowspan="1" colspan="1">0.74771 (17)</td><td rowspan="1" colspan="1">0.80558 (16)</td><td rowspan="1" colspan="1">0.52416 (16)</td><td rowspan="1" colspan="1">0.0351 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H41A</td><td rowspan="1" colspan="1">0.7377</td><td rowspan="1" colspan="1">0.8024</td><td rowspan="1" colspan="1">0.5978</td><td rowspan="1" colspan="1">0.042*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H41B</td><td rowspan="1" colspan="1">0.6727</td><td rowspan="1" colspan="1">0.8265</td><td rowspan="1" colspan="1">0.5031</td><td rowspan="1" colspan="1">0.042*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C42</td><td rowspan="1" colspan="1">0.87401 (17)</td><td rowspan="1" colspan="1">0.66411 (16)</td><td rowspan="1" colspan="1">0.46398 (16)</td><td rowspan="1" colspan="1">0.0378 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H42A</td><td rowspan="1" colspan="1">0.8874</td><td rowspan="1" colspan="1">0.5884</td><td rowspan="1" colspan="1">0.4007</td><td rowspan="1" colspan="1">0.045*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H42B</td><td rowspan="1" colspan="1">0.8663</td><td rowspan="1" colspan="1">0.6554</td><td rowspan="1" colspan="1">0.5350</td><td rowspan="1" colspan="1">0.045*</td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="tablewrapadps"><title>Atomic displacement parameters (Å<sup>2</sup>)</title><table-wrap position="anchor" id="d1e1810"><table rules="all" frame="box" style="table-layout:fixed" summary=""><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"><italic>U</italic><sup>11</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>22</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>33</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>12</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>13</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>23</sup></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.0427 (7)</td><td rowspan="1" colspan="1">0.0263 (7)</td><td rowspan="1" colspan="1">0.0191 (6)</td><td rowspan="1" colspan="1">0.0054 (6)</td><td rowspan="1" colspan="1">0.0009 (5)</td><td rowspan="1" colspan="1">0.0065 (5)</td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.0167 (6)</td><td rowspan="1" colspan="1">0.0149 (7)</td><td rowspan="1" colspan="1">0.0202 (6)</td><td rowspan="1" colspan="1">0.0016 (5)</td><td rowspan="1" colspan="1">−0.0008 (5)</td><td rowspan="1" colspan="1">0.0080 (5)</td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.0162 (6)</td><td rowspan="1" colspan="1">0.0163 (7)</td><td rowspan="1" colspan="1">0.0170 (6)</td><td rowspan="1" colspan="1">0.0032 (5)</td><td rowspan="1" colspan="1">0.0013 (5)</td><td rowspan="1" colspan="1">0.0069 (5)</td></tr><tr><td rowspan="1" colspan="1">N3</td><td rowspan="1" colspan="1">0.0153 (6)</td><td rowspan="1" colspan="1">0.0160 (7)</td><td rowspan="1" colspan="1">0.0246 (7)</td><td rowspan="1" colspan="1">0.0003 (5)</td><td rowspan="1" colspan="1">0.0011 (5)</td><td rowspan="1" colspan="1">0.0088 (6)</td></tr><tr><td rowspan="1" colspan="1">N4</td><td rowspan="1" colspan="1">0.0140 (6)</td><td rowspan="1" colspan="1">0.0191 (7)</td><td rowspan="1" colspan="1">0.0273 (7)</td><td rowspan="1" colspan="1">0.0002 (5)</td><td rowspan="1" colspan="1">−0.0017 (5)</td><td rowspan="1" colspan="1">0.0132 (6)</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.0163 (7)</td><td rowspan="1" colspan="1">0.0198 (9)</td><td rowspan="1" colspan="1">0.0259 (8)</td><td rowspan="1" colspan="1">0.0034 (6)</td><td rowspan="1" colspan="1">0.0013 (6)</td><td rowspan="1" colspan="1">0.0136 (7)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.0231 (8)</td><td rowspan="1" colspan="1">0.0262 (9)</td><td rowspan="1" colspan="1">0.0220 (8)</td><td rowspan="1" colspan="1">0.0059 (7)</td><td rowspan="1" colspan="1">0.0047 (6)</td><td rowspan="1" colspan="1">0.0151 (7)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.0256 (8)</td><td rowspan="1" colspan="1">0.0216 (9)</td><td rowspan="1" colspan="1">0.0179 (8)</td><td rowspan="1" colspan="1">0.0079 (7)</td><td rowspan="1" colspan="1">0.0003 (6)</td><td rowspan="1" colspan="1">0.0083 (7)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.0226 (8)</td><td rowspan="1" colspan="1">0.0172 (9)</td><td rowspan="1" colspan="1">0.0263 (9)</td><td rowspan="1" colspan="1">−0.0004 (7)</td><td rowspan="1" colspan="1">−0.0014 (7)</td><td rowspan="1" colspan="1">0.0096 (7)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.0189 (8)</td><td rowspan="1" colspan="1">0.0199 (9)</td><td rowspan="1" colspan="1">0.0218 (8)</td><td rowspan="1" colspan="1">0.0022 (7)</td><td rowspan="1" colspan="1">0.0028 (6)</td><td rowspan="1" colspan="1">0.0106 (7)</td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.0145 (7)</td><td rowspan="1" colspan="1">0.0175 (8)</td><td rowspan="1" colspan="1">0.0203 (8)</td><td rowspan="1" colspan="1">0.0050 (6)</td><td rowspan="1" colspan="1">0.0014 (6)</td><td rowspan="1" colspan="1">0.0106 (6)</td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.0156 (7)</td><td rowspan="1" colspan="1">0.0137 (8)</td><td rowspan="1" colspan="1">0.0217 (8)</td><td rowspan="1" colspan="1">0.0028 (6)</td><td rowspan="1" colspan="1">0.0014 (6)</td><td rowspan="1" colspan="1">0.0100 (6)</td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.0205 (8)</td><td rowspan="1" colspan="1">0.0140 (8)</td><td rowspan="1" colspan="1">0.0228 (8)</td><td rowspan="1" colspan="1">0.0036 (6)</td><td rowspan="1" colspan="1">0.0047 (6)</td><td rowspan="1" colspan="1">0.0089 (6)</td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.0204 (8)</td><td rowspan="1" colspan="1">0.0290 (10)</td><td rowspan="1" colspan="1">0.0265 (9)</td><td rowspan="1" colspan="1">0.0021 (7)</td><td rowspan="1" colspan="1">0.0021 (7)</td><td rowspan="1" colspan="1">0.0001 (8)</td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.0207 (9)</td><td rowspan="1" colspan="1">0.0380 (12)</td><td rowspan="1" colspan="1">0.0366 (11)</td><td rowspan="1" colspan="1">0.0014 (8)</td><td rowspan="1" colspan="1">0.0081 (8)</td><td rowspan="1" colspan="1">−0.0019 (9)</td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.0322 (10)</td><td rowspan="1" colspan="1">0.0253 (10)</td><td rowspan="1" colspan="1">0.0295 (9)</td><td rowspan="1" colspan="1">0.0047 (8)</td><td rowspan="1" colspan="1">0.0120 (8)</td><td rowspan="1" colspan="1">0.0042 (8)</td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.0335 (10)</td><td rowspan="1" colspan="1">0.0344 (11)</td><td rowspan="1" colspan="1">0.0215 (9)</td><td rowspan="1" colspan="1">0.0075 (8)</td><td rowspan="1" colspan="1">0.0031 (7)</td><td rowspan="1" colspan="1">0.0083 (8)</td></tr><tr><td rowspan="1" colspan="1">C13</td><td rowspan="1" colspan="1">0.0215 (8)</td><td rowspan="1" colspan="1">0.0321 (10)</td><td rowspan="1" colspan="1">0.0238 (8)</td><td rowspan="1" colspan="1">0.0057 (7)</td><td rowspan="1" colspan="1">0.0029 (7)</td><td rowspan="1" colspan="1">0.0113 (7)</td></tr><tr><td rowspan="1" colspan="1">C14</td><td rowspan="1" colspan="1">0.0142 (7)</td><td rowspan="1" colspan="1">0.0174 (8)</td><td rowspan="1" colspan="1">0.0222 (8)</td><td rowspan="1" colspan="1">0.0014 (6)</td><td rowspan="1" colspan="1">−0.0015 (6)</td><td rowspan="1" colspan="1">0.0091 (6)</td></tr><tr><td rowspan="1" colspan="1">C16</td><td rowspan="1" colspan="1">0.0158 (7)</td><td rowspan="1" colspan="1">0.0152 (8)</td><td rowspan="1" colspan="1">0.0209 (8)</td><td rowspan="1" colspan="1">0.0025 (6)</td><td rowspan="1" colspan="1">0.0003 (6)</td><td rowspan="1" colspan="1">0.0097 (6)</td></tr><tr><td rowspan="1" colspan="1">C17</td><td rowspan="1" colspan="1">0.0143 (7)</td><td rowspan="1" colspan="1">0.0190 (8)</td><td rowspan="1" colspan="1">0.0210 (8)</td><td rowspan="1" colspan="1">0.0022 (6)</td><td rowspan="1" colspan="1">0.0005 (6)</td><td rowspan="1" colspan="1">0.0098 (6)</td></tr><tr><td rowspan="1" colspan="1">C18</td><td rowspan="1" colspan="1">0.0163 (7)</td><td rowspan="1" colspan="1">0.0182 (8)</td><td rowspan="1" colspan="1">0.0195 (7)</td><td rowspan="1" colspan="1">0.0053 (6)</td><td rowspan="1" colspan="1">0.0063 (6)</td><td rowspan="1" colspan="1">0.0091 (6)</td></tr><tr><td rowspan="1" colspan="1">C19</td><td rowspan="1" colspan="1">0.0152 (7)</td><td rowspan="1" colspan="1">0.0210 (9)</td><td rowspan="1" colspan="1">0.0229 (8)</td><td rowspan="1" colspan="1">0.0043 (6)</td><td rowspan="1" colspan="1">0.0035 (6)</td><td rowspan="1" colspan="1">0.0101 (7)</td></tr><tr><td rowspan="1" colspan="1">C20</td><td rowspan="1" colspan="1">0.0187 (8)</td><td rowspan="1" colspan="1">0.0202 (9)</td><td rowspan="1" colspan="1">0.0296 (9)</td><td rowspan="1" colspan="1">0.0027 (7)</td><td rowspan="1" colspan="1">0.0074 (7)</td><td rowspan="1" colspan="1">0.0131 (7)</td></tr><tr><td rowspan="1" colspan="1">C21</td><td rowspan="1" colspan="1">0.0249 (8)</td><td rowspan="1" colspan="1">0.0235 (9)</td><td rowspan="1" colspan="1">0.0314 (9)</td><td rowspan="1" colspan="1">0.0097 (7)</td><td rowspan="1" colspan="1">0.0093 (7)</td><td rowspan="1" colspan="1">0.0174 (8)</td></tr><tr><td rowspan="1" colspan="1">C22</td><td rowspan="1" colspan="1">0.0189 (8)</td><td rowspan="1" colspan="1">0.0260 (9)</td><td rowspan="1" colspan="1">0.0232 (8)</td><td rowspan="1" colspan="1">0.0079 (7)</td><td rowspan="1" colspan="1">0.0040 (6)</td><td rowspan="1" colspan="1">0.0123 (7)</td></tr><tr><td rowspan="1" colspan="1">C23</td><td rowspan="1" colspan="1">0.0160 (7)</td><td rowspan="1" colspan="1">0.0194 (8)</td><td rowspan="1" colspan="1">0.0209 (8)</td><td rowspan="1" colspan="1">0.0022 (6)</td><td rowspan="1" colspan="1">0.0017 (6)</td><td rowspan="1" colspan="1">0.0087 (7)</td></tr><tr><td rowspan="1" colspan="1">C24</td><td rowspan="1" colspan="1">0.0161 (7)</td><td rowspan="1" colspan="1">0.0230 (9)</td><td rowspan="1" colspan="1">0.0302 (9)</td><td rowspan="1" colspan="1">0.0010 (7)</td><td rowspan="1" colspan="1">−0.0001 (6)</td><td rowspan="1" colspan="1">0.0160 (7)</td></tr><tr><td rowspan="1" colspan="1">C25</td><td rowspan="1" colspan="1">0.0155 (7)</td><td rowspan="1" colspan="1">0.0179 (8)</td><td rowspan="1" colspan="1">0.0215 (8)</td><td rowspan="1" colspan="1">0.0040 (6)</td><td rowspan="1" colspan="1">0.0038 (6)</td><td rowspan="1" colspan="1">0.0087 (7)</td></tr><tr><td rowspan="1" colspan="1">C26</td><td rowspan="1" colspan="1">0.0172 (7)</td><td rowspan="1" colspan="1">0.0166 (8)</td><td rowspan="1" colspan="1">0.0217 (8)</td><td rowspan="1" colspan="1">0.0038 (6)</td><td rowspan="1" colspan="1">0.0047 (6)</td><td rowspan="1" colspan="1">0.0084 (6)</td></tr><tr><td rowspan="1" colspan="1">C27</td><td rowspan="1" colspan="1">0.0202 (8)</td><td rowspan="1" colspan="1">0.0189 (8)</td><td rowspan="1" colspan="1">0.0220 (8)</td><td rowspan="1" colspan="1">0.0050 (7)</td><td rowspan="1" colspan="1">0.0031 (6)</td><td rowspan="1" colspan="1">0.0108 (7)</td></tr><tr><td rowspan="1" colspan="1">C28</td><td rowspan="1" colspan="1">0.0171 (7)</td><td rowspan="1" colspan="1">0.0199 (9)</td><td rowspan="1" colspan="1">0.0207 (8)</td><td rowspan="1" colspan="1">0.0032 (6)</td><td rowspan="1" colspan="1">0.0017 (6)</td><td rowspan="1" colspan="1">0.0086 (7)</td></tr><tr><td rowspan="1" colspan="1">C29</td><td rowspan="1" colspan="1">0.0177 (7)</td><td rowspan="1" colspan="1">0.0157 (8)</td><td rowspan="1" colspan="1">0.0193 (8)</td><td rowspan="1" colspan="1">0.0041 (6)</td><td rowspan="1" colspan="1">0.0054 (6)</td><td rowspan="1" colspan="1">0.0069 (6)</td></tr><tr><td rowspan="1" colspan="1">C30</td><td rowspan="1" colspan="1">0.0216 (8)</td><td rowspan="1" colspan="1">0.0207 (9)</td><td rowspan="1" colspan="1">0.0239 (8)</td><td rowspan="1" colspan="1">0.0053 (7)</td><td rowspan="1" colspan="1">0.0038 (6)</td><td rowspan="1" colspan="1">0.0128 (7)</td></tr><tr><td rowspan="1" colspan="1">C31</td><td rowspan="1" colspan="1">0.0171 (8)</td><td rowspan="1" colspan="1">0.0223 (9)</td><td rowspan="1" colspan="1">0.0239 (8)</td><td rowspan="1" colspan="1">0.0029 (7)</td><td rowspan="1" colspan="1">0.0016 (6)</td><td rowspan="1" colspan="1">0.0115 (7)</td></tr><tr><td rowspan="1" colspan="1">C32</td><td rowspan="1" colspan="1">0.0186 (8)</td><td rowspan="1" colspan="1">0.0180 (8)</td><td rowspan="1" colspan="1">0.0182 (7)</td><td rowspan="1" colspan="1">0.0044 (6)</td><td rowspan="1" colspan="1">0.0052 (6)</td><td rowspan="1" colspan="1">0.0083 (6)</td></tr><tr><td rowspan="1" colspan="1">C33</td><td rowspan="1" colspan="1">0.0210 (8)</td><td rowspan="1" colspan="1">0.0206 (9)</td><td rowspan="1" colspan="1">0.0281 (9)</td><td rowspan="1" colspan="1">0.0043 (7)</td><td rowspan="1" colspan="1">0.0037 (7)</td><td rowspan="1" colspan="1">0.0141 (7)</td></tr><tr><td rowspan="1" colspan="1">C34</td><td rowspan="1" colspan="1">0.0193 (8)</td><td rowspan="1" colspan="1">0.0260 (10)</td><td rowspan="1" colspan="1">0.0321 (9)</td><td rowspan="1" colspan="1">0.0010 (7)</td><td rowspan="1" colspan="1">0.0021 (7)</td><td rowspan="1" colspan="1">0.0161 (8)</td></tr><tr><td rowspan="1" colspan="1">C35</td><td rowspan="1" colspan="1">0.0248 (8)</td><td rowspan="1" colspan="1">0.0200 (9)</td><td rowspan="1" colspan="1">0.0257 (8)</td><td rowspan="1" colspan="1">−0.0012 (7)</td><td rowspan="1" colspan="1">0.0039 (7)</td><td rowspan="1" colspan="1">0.0122 (7)</td></tr><tr><td rowspan="1" colspan="1">C36</td><td rowspan="1" colspan="1">0.0271 (9)</td><td rowspan="1" colspan="1">0.0198 (9)</td><td rowspan="1" colspan="1">0.0235 (8)</td><td rowspan="1" colspan="1">0.0059 (7)</td><td rowspan="1" colspan="1">0.0046 (7)</td><td rowspan="1" colspan="1">0.0121 (7)</td></tr><tr><td rowspan="1" colspan="1">C37</td><td rowspan="1" colspan="1">0.0203 (8)</td><td rowspan="1" colspan="1">0.0193 (9)</td><td rowspan="1" colspan="1">0.0211 (8)</td><td rowspan="1" colspan="1">0.0052 (7)</td><td rowspan="1" colspan="1">0.0045 (6)</td><td rowspan="1" colspan="1">0.0092 (7)</td></tr><tr><td rowspan="1" colspan="1">C38</td><td rowspan="1" colspan="1">0.0608 (13)</td><td rowspan="1" colspan="1">0.0224 (10)</td><td rowspan="1" colspan="1">0.0252 (9)</td><td rowspan="1" colspan="1">0.0019 (9)</td><td rowspan="1" colspan="1">−0.0082 (9)</td><td rowspan="1" colspan="1">0.0020 (8)</td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.0327 (7)</td><td rowspan="1" colspan="1">0.0361 (8)</td><td rowspan="1" colspan="1">0.0291 (7)</td><td rowspan="1" colspan="1">0.0064 (6)</td><td rowspan="1" colspan="1">−0.0089 (5)</td><td rowspan="1" colspan="1">0.0057 (6)</td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.0364 (7)</td><td rowspan="1" colspan="1">0.0297 (7)</td><td rowspan="1" colspan="1">0.0362 (7)</td><td rowspan="1" colspan="1">0.0043 (6)</td><td rowspan="1" colspan="1">−0.0040 (6)</td><td rowspan="1" colspan="1">0.0094 (6)</td></tr><tr><td rowspan="1" colspan="1">C39</td><td rowspan="1" colspan="1">0.0332 (10)</td><td rowspan="1" colspan="1">0.0365 (12)</td><td rowspan="1" colspan="1">0.0410 (11)</td><td rowspan="1" colspan="1">0.0121 (9)</td><td rowspan="1" colspan="1">0.0018 (9)</td><td rowspan="1" colspan="1">0.0083 (9)</td></tr><tr><td rowspan="1" colspan="1">C40</td><td rowspan="1" colspan="1">0.0468 (12)</td><td rowspan="1" colspan="1">0.0303 (11)</td><td rowspan="1" colspan="1">0.0331 (10)</td><td rowspan="1" colspan="1">0.0137 (9)</td><td rowspan="1" colspan="1">0.0051 (9)</td><td rowspan="1" colspan="1">0.0144 (8)</td></tr><tr><td rowspan="1" colspan="1">C41</td><td rowspan="1" colspan="1">0.0347 (10)</td><td rowspan="1" colspan="1">0.0378 (12)</td><td rowspan="1" colspan="1">0.0301 (10)</td><td rowspan="1" colspan="1">0.0136 (9)</td><td rowspan="1" colspan="1">0.0029 (8)</td><td rowspan="1" colspan="1">0.0113 (9)</td></tr><tr><td rowspan="1" colspan="1">C42</td><td rowspan="1" colspan="1">0.0385 (11)</td><td rowspan="1" colspan="1">0.0302 (11)</td><td rowspan="1" colspan="1">0.0334 (10)</td><td rowspan="1" colspan="1">0.0098 (9)</td><td rowspan="1" colspan="1">−0.0065 (8)</td><td rowspan="1" colspan="1">0.0044 (8)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, º)</title><table-wrap position="anchor" id="d1e2603"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="4"><col span="1"></col><col span="1"></col><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">O1—C3</td><td rowspan="1" colspan="1">1.3672 (18)</td><td rowspan="1" colspan="1">C22—C23</td><td rowspan="1" colspan="1">1.379 (2)</td></tr><tr><td rowspan="1" colspan="1">O1—C38</td><td rowspan="1" colspan="1">1.430 (2)</td><td rowspan="1" colspan="1">C22—H22A</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">N1—C7</td><td rowspan="1" colspan="1">1.3371 (19)</td><td rowspan="1" colspan="1">C23—H23A</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">N1—N2</td><td rowspan="1" colspan="1">1.3647 (16)</td><td rowspan="1" colspan="1">C24—C25</td><td rowspan="1" colspan="1">1.508 (2)</td></tr><tr><td rowspan="1" colspan="1">N2—C14</td><td rowspan="1" colspan="1">1.3627 (18)</td><td rowspan="1" colspan="1">C24—H24A</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">N2—C8</td><td rowspan="1" colspan="1">1.4238 (19)</td><td rowspan="1" colspan="1">C24—H24B</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">N3—C25</td><td rowspan="1" colspan="1">1.2848 (19)</td><td rowspan="1" colspan="1">C25—C26</td><td rowspan="1" colspan="1">1.463 (2)</td></tr><tr><td rowspan="1" colspan="1">N3—N4</td><td rowspan="1" colspan="1">1.3842 (17)</td><td rowspan="1" colspan="1">C26—C31</td><td rowspan="1" colspan="1">1.397 (2)</td></tr><tr><td rowspan="1" colspan="1">N4—C18</td><td rowspan="1" colspan="1">1.3882 (19)</td><td rowspan="1" colspan="1">C26—C27</td><td rowspan="1" colspan="1">1.405 (2)</td></tr><tr><td rowspan="1" colspan="1">N4—C17</td><td rowspan="1" colspan="1">1.4857 (18)</td><td rowspan="1" colspan="1">C27—C28</td><td rowspan="1" colspan="1">1.380 (2)</td></tr><tr><td rowspan="1" colspan="1">C1—C2</td><td rowspan="1" colspan="1">1.386 (2)</td><td rowspan="1" colspan="1">C27—H27A</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C1—C6</td><td rowspan="1" colspan="1">1.396 (2)</td><td rowspan="1" colspan="1">C28—C29</td><td rowspan="1" colspan="1">1.398 (2)</td></tr><tr><td rowspan="1" colspan="1">C1—H1A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C28—H28A</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C2—C3</td><td rowspan="1" colspan="1">1.391 (2)</td><td rowspan="1" colspan="1">C29—C30</td><td rowspan="1" colspan="1">1.403 (2)</td></tr><tr><td rowspan="1" colspan="1">C2—H2A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C29—C32</td><td rowspan="1" colspan="1">1.485 (2)</td></tr><tr><td rowspan="1" colspan="1">C3—C4</td><td rowspan="1" colspan="1">1.387 (2)</td><td rowspan="1" colspan="1">C30—C31</td><td rowspan="1" colspan="1">1.387 (2)</td></tr><tr><td rowspan="1" colspan="1">C4—C5</td><td rowspan="1" colspan="1">1.389 (2)</td><td rowspan="1" colspan="1">C30—H30A</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C4—H4A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C31—H31A</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C5—C6</td><td rowspan="1" colspan="1">1.391 (2)</td><td rowspan="1" colspan="1">C32—C37</td><td rowspan="1" colspan="1">1.396 (2)</td></tr><tr><td rowspan="1" colspan="1">C5—H5A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C32—C33</td><td rowspan="1" colspan="1">1.398 (2)</td></tr><tr><td rowspan="1" colspan="1">C6—C7</td><td rowspan="1" colspan="1">1.479 (2)</td><td rowspan="1" colspan="1">C33—C34</td><td rowspan="1" colspan="1">1.384 (2)</td></tr><tr><td rowspan="1" colspan="1">C7—C16</td><td rowspan="1" colspan="1">1.4185 (19)</td><td rowspan="1" colspan="1">C33—H33A</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C8—C9</td><td rowspan="1" colspan="1">1.383 (2)</td><td rowspan="1" colspan="1">C34—C35</td><td rowspan="1" colspan="1">1.383 (2)</td></tr><tr><td rowspan="1" colspan="1">C8—C13</td><td rowspan="1" colspan="1">1.386 (2)</td><td rowspan="1" colspan="1">C34—H34A</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C9—C10</td><td rowspan="1" colspan="1">1.389 (2)</td><td rowspan="1" colspan="1">C35—C36</td><td rowspan="1" colspan="1">1.391 (2)</td></tr><tr><td rowspan="1" colspan="1">C9—H9A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C35—H35A</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C10—C11</td><td rowspan="1" colspan="1">1.379 (2)</td><td rowspan="1" colspan="1">C36—C37</td><td rowspan="1" colspan="1">1.386 (2)</td></tr><tr><td rowspan="1" colspan="1">C10—H10A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C36—H36A</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C11—C12</td><td rowspan="1" colspan="1">1.379 (2)</td><td rowspan="1" colspan="1">C37—H37A</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C11—H11A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C38—H38A</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">C12—C13</td><td rowspan="1" colspan="1">1.387 (2)</td><td rowspan="1" colspan="1">C38—H38B</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">C12—H12A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C38—H38C</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">C13—H13A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">O2—C42</td><td rowspan="1" colspan="1">1.423 (2)</td></tr><tr><td rowspan="1" colspan="1">C14—C16</td><td rowspan="1" colspan="1">1.368 (2)</td><td rowspan="1" colspan="1">O2—C41</td><td rowspan="1" colspan="1">1.431 (2)</td></tr><tr><td rowspan="1" colspan="1">C14—H14A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">O3—C39</td><td rowspan="1" colspan="1">1.424 (2)</td></tr><tr><td rowspan="1" colspan="1">C16—C17</td><td rowspan="1" colspan="1">1.499 (2)</td><td rowspan="1" colspan="1">O3—C40</td><td rowspan="1" colspan="1">1.428 (2)</td></tr><tr><td rowspan="1" colspan="1">C17—C24</td><td rowspan="1" colspan="1">1.548 (2)</td><td rowspan="1" colspan="1">C39—C42</td><td rowspan="1" colspan="1">1.504 (3)</td></tr><tr><td rowspan="1" colspan="1">C17—H17A</td><td rowspan="1" colspan="1">1.0000</td><td rowspan="1" colspan="1">C39—H39A</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C18—C19</td><td rowspan="1" colspan="1">1.398 (2)</td><td rowspan="1" colspan="1">C39—H39B</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C18—C23</td><td rowspan="1" colspan="1">1.405 (2)</td><td rowspan="1" colspan="1">C40—C41</td><td rowspan="1" colspan="1">1.498 (3)</td></tr><tr><td rowspan="1" colspan="1">C19—C20</td><td rowspan="1" colspan="1">1.383 (2)</td><td rowspan="1" colspan="1">C40—H40A</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C19—H19A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C40—H40B</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C20—C21</td><td rowspan="1" colspan="1">1.387 (2)</td><td rowspan="1" colspan="1">C41—H41A</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C20—H20A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C41—H41B</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C21—C22</td><td rowspan="1" colspan="1">1.384 (2)</td><td rowspan="1" colspan="1">C42—H42A</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C21—H21A</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C42—H42B</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3—O1—C38</td><td rowspan="1" colspan="1">117.32 (14)</td><td rowspan="1" colspan="1">C25—C24—C17</td><td rowspan="1" colspan="1">102.30 (12)</td></tr><tr><td rowspan="1" colspan="1">C7—N1—N2</td><td rowspan="1" colspan="1">104.59 (11)</td><td rowspan="1" colspan="1">C25—C24—H24A</td><td rowspan="1" colspan="1">111.3</td></tr><tr><td rowspan="1" colspan="1">C14—N2—N1</td><td rowspan="1" colspan="1">111.88 (12)</td><td rowspan="1" colspan="1">C17—C24—H24A</td><td rowspan="1" colspan="1">111.3</td></tr><tr><td rowspan="1" colspan="1">C14—N2—C8</td><td rowspan="1" colspan="1">127.59 (12)</td><td rowspan="1" colspan="1">C25—C24—H24B</td><td rowspan="1" colspan="1">111.3</td></tr><tr><td rowspan="1" colspan="1">N1—N2—C8</td><td rowspan="1" colspan="1">120.51 (12)</td><td rowspan="1" colspan="1">C17—C24—H24B</td><td rowspan="1" colspan="1">111.3</td></tr><tr><td rowspan="1" colspan="1">C25—N3—N4</td><td rowspan="1" colspan="1">108.93 (12)</td><td rowspan="1" colspan="1">H24A—C24—H24B</td><td rowspan="1" colspan="1">109.2</td></tr><tr><td rowspan="1" colspan="1">N3—N4—C18</td><td rowspan="1" colspan="1">118.82 (12)</td><td rowspan="1" colspan="1">N3—C25—C26</td><td rowspan="1" colspan="1">121.97 (13)</td></tr><tr><td rowspan="1" colspan="1">N3—N4—C17</td><td rowspan="1" colspan="1">112.63 (12)</td><td rowspan="1" colspan="1">N3—C25—C24</td><td rowspan="1" colspan="1">114.21 (14)</td></tr><tr><td rowspan="1" colspan="1">C18—N4—C17</td><td rowspan="1" colspan="1">123.26 (12)</td><td rowspan="1" colspan="1">C26—C25—C24</td><td rowspan="1" colspan="1">123.81 (14)</td></tr><tr><td rowspan="1" colspan="1">C2—C1—C6</td><td rowspan="1" colspan="1">121.03 (15)</td><td rowspan="1" colspan="1">C31—C26—C27</td><td rowspan="1" colspan="1">118.09 (15)</td></tr><tr><td rowspan="1" colspan="1">C2—C1—H1A</td><td rowspan="1" colspan="1">119.5</td><td rowspan="1" colspan="1">C31—C26—C25</td><td rowspan="1" colspan="1">120.55 (14)</td></tr><tr><td rowspan="1" colspan="1">C6—C1—H1A</td><td rowspan="1" colspan="1">119.5</td><td rowspan="1" colspan="1">C27—C26—C25</td><td rowspan="1" colspan="1">121.35 (14)</td></tr><tr><td rowspan="1" colspan="1">C1—C2—C3</td><td rowspan="1" colspan="1">120.01 (15)</td><td rowspan="1" colspan="1">C28—C27—C26</td><td rowspan="1" colspan="1">120.61 (15)</td></tr><tr><td rowspan="1" colspan="1">C1—C2—H2A</td><td rowspan="1" colspan="1">120.0</td><td rowspan="1" colspan="1">C28—C27—H27A</td><td rowspan="1" colspan="1">119.7</td></tr><tr><td rowspan="1" colspan="1">C3—C2—H2A</td><td rowspan="1" colspan="1">120.0</td><td rowspan="1" colspan="1">C26—C27—H27A</td><td rowspan="1" colspan="1">119.7</td></tr><tr><td rowspan="1" colspan="1">O1—C3—C4</td><td rowspan="1" colspan="1">124.08 (15)</td><td rowspan="1" colspan="1">C27—C28—C29</td><td rowspan="1" colspan="1">121.66 (14)</td></tr><tr><td rowspan="1" colspan="1">O1—C3—C2</td><td rowspan="1" colspan="1">116.11 (15)</td><td rowspan="1" colspan="1">C27—C28—H28A</td><td rowspan="1" colspan="1">119.2</td></tr><tr><td rowspan="1" colspan="1">C4—C3—C2</td><td rowspan="1" colspan="1">119.81 (14)</td><td rowspan="1" colspan="1">C29—C28—H28A</td><td rowspan="1" colspan="1">119.2</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C5</td><td rowspan="1" colspan="1">119.56 (15)</td><td rowspan="1" colspan="1">C28—C29—C30</td><td rowspan="1" colspan="1">117.60 (15)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—H4A</td><td rowspan="1" colspan="1">120.2</td><td rowspan="1" colspan="1">C28—C29—C32</td><td rowspan="1" colspan="1">121.40 (13)</td></tr><tr><td rowspan="1" colspan="1">C5—C4—H4A</td><td rowspan="1" colspan="1">120.2</td><td rowspan="1" colspan="1">C30—C29—C32</td><td rowspan="1" colspan="1">121.00 (14)</td></tr><tr><td rowspan="1" colspan="1">C4—C5—C6</td><td rowspan="1" colspan="1">121.54 (15)</td><td rowspan="1" colspan="1">C31—C30—C29</td><td rowspan="1" colspan="1">121.07 (15)</td></tr><tr><td rowspan="1" colspan="1">C4—C5—H5A</td><td rowspan="1" colspan="1">119.2</td><td rowspan="1" colspan="1">C31—C30—H30A</td><td rowspan="1" colspan="1">119.5</td></tr><tr><td rowspan="1" colspan="1">C6—C5—H5A</td><td rowspan="1" colspan="1">119.2</td><td rowspan="1" colspan="1">C29—C30—H30A</td><td rowspan="1" colspan="1">119.5</td></tr><tr><td rowspan="1" colspan="1">C5—C6—C1</td><td rowspan="1" colspan="1">118.01 (14)</td><td rowspan="1" colspan="1">C30—C31—C26</td><td rowspan="1" colspan="1">120.98 (14)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—C7</td><td rowspan="1" colspan="1">120.63 (14)</td><td rowspan="1" colspan="1">C30—C31—H31A</td><td rowspan="1" colspan="1">119.5</td></tr><tr><td rowspan="1" colspan="1">C1—C6—C7</td><td rowspan="1" colspan="1">121.35 (14)</td><td rowspan="1" colspan="1">C26—C31—H31A</td><td rowspan="1" colspan="1">119.5</td></tr><tr><td rowspan="1" colspan="1">N1—C7—C16</td><td rowspan="1" colspan="1">111.38 (13)</td><td rowspan="1" colspan="1">C37—C32—C33</td><td rowspan="1" colspan="1">118.08 (14)</td></tr><tr><td rowspan="1" colspan="1">N1—C7—C6</td><td rowspan="1" colspan="1">120.78 (13)</td><td rowspan="1" colspan="1">C37—C32—C29</td><td rowspan="1" colspan="1">121.07 (13)</td></tr><tr><td rowspan="1" colspan="1">C16—C7—C6</td><td rowspan="1" colspan="1">127.78 (13)</td><td rowspan="1" colspan="1">C33—C32—C29</td><td rowspan="1" colspan="1">120.85 (14)</td></tr><tr><td rowspan="1" colspan="1">C9—C8—C13</td><td rowspan="1" colspan="1">120.04 (15)</td><td rowspan="1" colspan="1">C34—C33—C32</td><td rowspan="1" colspan="1">120.74 (15)</td></tr><tr><td rowspan="1" colspan="1">C9—C8—N2</td><td rowspan="1" colspan="1">120.04 (14)</td><td rowspan="1" colspan="1">C34—C33—H33A</td><td rowspan="1" colspan="1">119.6</td></tr><tr><td rowspan="1" colspan="1">C13—C8—N2</td><td rowspan="1" colspan="1">119.92 (14)</td><td rowspan="1" colspan="1">C32—C33—H33A</td><td rowspan="1" colspan="1">119.6</td></tr><tr><td rowspan="1" colspan="1">C8—C9—C10</td><td rowspan="1" colspan="1">119.15 (16)</td><td rowspan="1" colspan="1">C35—C34—C33</td><td rowspan="1" colspan="1">120.60 (15)</td></tr><tr><td rowspan="1" colspan="1">C8—C9—H9A</td><td rowspan="1" colspan="1">120.4</td><td rowspan="1" colspan="1">C35—C34—H34A</td><td rowspan="1" colspan="1">119.7</td></tr><tr><td rowspan="1" colspan="1">C10—C9—H9A</td><td rowspan="1" colspan="1">120.4</td><td rowspan="1" colspan="1">C33—C34—H34A</td><td rowspan="1" colspan="1">119.7</td></tr><tr><td rowspan="1" colspan="1">C11—C10—C9</td><td rowspan="1" colspan="1">121.42 (17)</td><td rowspan="1" colspan="1">C34—C35—C36</td><td rowspan="1" colspan="1">119.48 (15)</td></tr><tr><td rowspan="1" colspan="1">C11—C10—H10A</td><td rowspan="1" colspan="1">119.3</td><td rowspan="1" colspan="1">C34—C35—H35A</td><td rowspan="1" colspan="1">120.3</td></tr><tr><td rowspan="1" colspan="1">C9—C10—H10A</td><td rowspan="1" colspan="1">119.3</td><td rowspan="1" colspan="1">C36—C35—H35A</td><td rowspan="1" colspan="1">120.3</td></tr><tr><td rowspan="1" colspan="1">C10—C11—C12</td><td rowspan="1" colspan="1">118.80 (17)</td><td rowspan="1" colspan="1">C37—C36—C35</td><td rowspan="1" colspan="1">119.91 (15)</td></tr><tr><td rowspan="1" colspan="1">C10—C11—H11A</td><td rowspan="1" colspan="1">120.6</td><td rowspan="1" colspan="1">C37—C36—H36A</td><td rowspan="1" colspan="1">120.0</td></tr><tr><td rowspan="1" colspan="1">C12—C11—H11A</td><td rowspan="1" colspan="1">120.6</td><td rowspan="1" colspan="1">C35—C36—H36A</td><td rowspan="1" colspan="1">120.0</td></tr><tr><td rowspan="1" colspan="1">C11—C12—C13</td><td rowspan="1" colspan="1">120.78 (16)</td><td rowspan="1" colspan="1">C36—C37—C32</td><td rowspan="1" colspan="1">121.18 (14)</td></tr><tr><td rowspan="1" colspan="1">C11—C12—H12A</td><td rowspan="1" colspan="1">119.6</td><td rowspan="1" colspan="1">C36—C37—H37A</td><td rowspan="1" colspan="1">119.4</td></tr><tr><td rowspan="1" colspan="1">C13—C12—H12A</td><td rowspan="1" colspan="1">119.6</td><td rowspan="1" colspan="1">C32—C37—H37A</td><td rowspan="1" colspan="1">119.4</td></tr><tr><td rowspan="1" colspan="1">C8—C13—C12</td><td rowspan="1" colspan="1">119.80 (16)</td><td rowspan="1" colspan="1">O1—C38—H38A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C8—C13—H13A</td><td rowspan="1" colspan="1">120.1</td><td rowspan="1" colspan="1">O1—C38—H38B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C12—C13—H13A</td><td rowspan="1" colspan="1">120.1</td><td rowspan="1" colspan="1">H38A—C38—H38B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">N2—C14—C16</td><td rowspan="1" colspan="1">107.22 (13)</td><td rowspan="1" colspan="1">O1—C38—H38C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">N2—C14—H14A</td><td rowspan="1" colspan="1">126.4</td><td rowspan="1" colspan="1">H38A—C38—H38C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C16—C14—H14A</td><td rowspan="1" colspan="1">126.4</td><td rowspan="1" colspan="1">H38B—C38—H38C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C14—C16—C7</td><td rowspan="1" colspan="1">104.93 (13)</td><td rowspan="1" colspan="1">C42—O2—C41</td><td rowspan="1" colspan="1">109.84 (13)</td></tr><tr><td rowspan="1" colspan="1">C14—C16—C17</td><td rowspan="1" colspan="1">126.23 (13)</td><td rowspan="1" colspan="1">C39—O3—C40</td><td rowspan="1" colspan="1">108.80 (13)</td></tr><tr><td rowspan="1" colspan="1">C7—C16—C17</td><td rowspan="1" colspan="1">128.84 (14)</td><td rowspan="1" colspan="1">O3—C39—C42</td><td rowspan="1" colspan="1">111.51 (16)</td></tr><tr><td rowspan="1" colspan="1">N4—C17—C16</td><td rowspan="1" colspan="1">111.32 (12)</td><td rowspan="1" colspan="1">O3—C39—H39A</td><td rowspan="1" colspan="1">109.3</td></tr><tr><td rowspan="1" colspan="1">N4—C17—C24</td><td rowspan="1" colspan="1">101.74 (11)</td><td rowspan="1" colspan="1">C42—C39—H39A</td><td rowspan="1" colspan="1">109.3</td></tr><tr><td rowspan="1" colspan="1">C16—C17—C24</td><td rowspan="1" colspan="1">114.11 (13)</td><td rowspan="1" colspan="1">O3—C39—H39B</td><td rowspan="1" colspan="1">109.3</td></tr><tr><td rowspan="1" colspan="1">N4—C17—H17A</td><td rowspan="1" colspan="1">109.8</td><td rowspan="1" colspan="1">C42—C39—H39B</td><td rowspan="1" colspan="1">109.3</td></tr><tr><td rowspan="1" colspan="1">C16—C17—H17A</td><td rowspan="1" colspan="1">109.8</td><td rowspan="1" colspan="1">H39A—C39—H39B</td><td rowspan="1" colspan="1">108.0</td></tr><tr><td rowspan="1" colspan="1">C24—C17—H17A</td><td rowspan="1" colspan="1">109.8</td><td rowspan="1" colspan="1">O3—C40—C41</td><td rowspan="1" colspan="1">110.58 (15)</td></tr><tr><td rowspan="1" colspan="1">N4—C18—C19</td><td rowspan="1" colspan="1">121.16 (13)</td><td rowspan="1" colspan="1">O3—C40—H40A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">N4—C18—C23</td><td rowspan="1" colspan="1">120.34 (14)</td><td rowspan="1" colspan="1">C41—C40—H40A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C19—C18—C23</td><td rowspan="1" colspan="1">118.50 (14)</td><td rowspan="1" colspan="1">O3—C40—H40B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C20—C19—C18</td><td rowspan="1" colspan="1">120.32 (14)</td><td rowspan="1" colspan="1">C41—C40—H40B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C20—C19—H19A</td><td rowspan="1" colspan="1">119.8</td><td rowspan="1" colspan="1">H40A—C40—H40B</td><td rowspan="1" colspan="1">108.1</td></tr><tr><td rowspan="1" colspan="1">C18—C19—H19A</td><td rowspan="1" colspan="1">119.8</td><td rowspan="1" colspan="1">O2—C41—C40</td><td rowspan="1" colspan="1">110.46 (15)</td></tr><tr><td rowspan="1" colspan="1">C19—C20—C21</td><td rowspan="1" colspan="1">120.92 (15)</td><td rowspan="1" colspan="1">O2—C41—H41A</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">C19—C20—H20A</td><td rowspan="1" colspan="1">119.5</td><td rowspan="1" colspan="1">C40—C41—H41A</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">C21—C20—H20A</td><td rowspan="1" colspan="1">119.5</td><td rowspan="1" colspan="1">O2—C41—H41B</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">C22—C21—C20</td><td rowspan="1" colspan="1">118.89 (15)</td><td rowspan="1" colspan="1">C40—C41—H41B</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">C22—C21—H21A</td><td rowspan="1" colspan="1">120.6</td><td rowspan="1" colspan="1">H41A—C41—H41B</td><td rowspan="1" colspan="1">108.1</td></tr><tr><td rowspan="1" colspan="1">C20—C21—H21A</td><td rowspan="1" colspan="1">120.6</td><td rowspan="1" colspan="1">O2—C42—C39</td><td rowspan="1" colspan="1">110.73 (16)</td></tr><tr><td rowspan="1" colspan="1">C23—C22—C21</td><td rowspan="1" colspan="1">121.12 (14)</td><td rowspan="1" colspan="1">O2—C42—H42A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C23—C22—H22A</td><td rowspan="1" colspan="1">119.4</td><td rowspan="1" colspan="1">C39—C42—H42A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C21—C22—H22A</td><td rowspan="1" colspan="1">119.4</td><td rowspan="1" colspan="1">O2—C42—H42B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C22—C23—C18</td><td rowspan="1" colspan="1">120.22 (15)</td><td rowspan="1" colspan="1">C39—C42—H42B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C22—C23—H23A</td><td rowspan="1" colspan="1">119.9</td><td rowspan="1" colspan="1">H42A—C42—H42B</td><td rowspan="1" colspan="1">108.1</td></tr><tr><td rowspan="1" colspan="1">C18—C23—H23A</td><td rowspan="1" colspan="1">119.9</td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C7—N1—N2—C14</td><td rowspan="1" colspan="1">0.52 (16)</td><td rowspan="1" colspan="1">N3—N4—C18—C19</td><td rowspan="1" colspan="1">−166.93 (14)</td></tr><tr><td rowspan="1" colspan="1">C7—N1—N2—C8</td><td rowspan="1" colspan="1">179.51 (13)</td><td rowspan="1" colspan="1">C17—N4—C18—C19</td><td rowspan="1" colspan="1">−14.5 (2)</td></tr><tr><td rowspan="1" colspan="1">C25—N3—N4—C18</td><td rowspan="1" colspan="1">159.61 (13)</td><td rowspan="1" colspan="1">N3—N4—C18—C23</td><td rowspan="1" colspan="1">12.6 (2)</td></tr><tr><td rowspan="1" colspan="1">C25—N3—N4—C17</td><td rowspan="1" colspan="1">4.42 (17)</td><td rowspan="1" colspan="1">C17—N4—C18—C23</td><td rowspan="1" colspan="1">164.99 (14)</td></tr><tr><td rowspan="1" colspan="1">C6—C1—C2—C3</td><td rowspan="1" colspan="1">−0.8 (2)</td><td rowspan="1" colspan="1">N4—C18—C19—C20</td><td rowspan="1" colspan="1">177.71 (14)</td></tr><tr><td rowspan="1" colspan="1">C38—O1—C3—C4</td><td rowspan="1" colspan="1">−9.0 (2)</td><td rowspan="1" colspan="1">C23—C18—C19—C20</td><td rowspan="1" colspan="1">−1.8 (2)</td></tr><tr><td rowspan="1" colspan="1">C38—O1—C3—C2</td><td rowspan="1" colspan="1">171.30 (15)</td><td rowspan="1" colspan="1">C18—C19—C20—C21</td><td rowspan="1" colspan="1">1.9 (2)</td></tr><tr><td rowspan="1" colspan="1">C1—C2—C3—O1</td><td rowspan="1" colspan="1">−177.80 (13)</td><td rowspan="1" colspan="1">C19—C20—C21—C22</td><td rowspan="1" colspan="1">−0.8 (2)</td></tr><tr><td rowspan="1" colspan="1">C1—C2—C3—C4</td><td rowspan="1" colspan="1">2.5 (2)</td><td rowspan="1" colspan="1">C20—C21—C22—C23</td><td rowspan="1" colspan="1">−0.4 (2)</td></tr><tr><td rowspan="1" colspan="1">O1—C3—C4—C5</td><td rowspan="1" colspan="1">178.08 (14)</td><td rowspan="1" colspan="1">C21—C22—C23—C18</td><td rowspan="1" colspan="1">0.5 (2)</td></tr><tr><td rowspan="1" colspan="1">C2—C3—C4—C5</td><td rowspan="1" colspan="1">−2.2 (2)</td><td rowspan="1" colspan="1">N4—C18—C23—C22</td><td rowspan="1" colspan="1">−178.93 (14)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C5—C6</td><td rowspan="1" colspan="1">0.3 (2)</td><td rowspan="1" colspan="1">C19—C18—C23—C22</td><td rowspan="1" colspan="1">0.6 (2)</td></tr><tr><td rowspan="1" colspan="1">C4—C5—C6—C1</td><td rowspan="1" colspan="1">1.3 (2)</td><td rowspan="1" colspan="1">N4—C17—C24—C25</td><td rowspan="1" colspan="1">2.31 (15)</td></tr><tr><td rowspan="1" colspan="1">C4—C5—C6—C7</td><td rowspan="1" colspan="1">−177.67 (14)</td><td rowspan="1" colspan="1">C16—C17—C24—C25</td><td rowspan="1" colspan="1">122.30 (13)</td></tr><tr><td rowspan="1" colspan="1">C2—C1—C6—C5</td><td rowspan="1" colspan="1">−1.0 (2)</td><td rowspan="1" colspan="1">N4—N3—C25—C26</td><td rowspan="1" colspan="1">176.31 (13)</td></tr><tr><td rowspan="1" colspan="1">C2—C1—C6—C7</td><td rowspan="1" colspan="1">177.92 (13)</td><td rowspan="1" colspan="1">N4—N3—C25—C24</td><td rowspan="1" colspan="1">−2.69 (18)</td></tr><tr><td rowspan="1" colspan="1">N2—N1—C7—C16</td><td rowspan="1" colspan="1">−0.51 (16)</td><td rowspan="1" colspan="1">C17—C24—C25—N3</td><td rowspan="1" colspan="1">0.08 (18)</td></tr><tr><td rowspan="1" colspan="1">N2—N1—C7—C6</td><td rowspan="1" colspan="1">176.81 (13)</td><td rowspan="1" colspan="1">C17—C24—C25—C26</td><td rowspan="1" colspan="1">−178.90 (14)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—C7—N1</td><td rowspan="1" colspan="1">−41.4 (2)</td><td rowspan="1" colspan="1">N3—C25—C26—C31</td><td rowspan="1" colspan="1">−177.90 (15)</td></tr><tr><td rowspan="1" colspan="1">C1—C6—C7—N1</td><td rowspan="1" colspan="1">139.67 (15)</td><td rowspan="1" colspan="1">C24—C25—C26—C31</td><td rowspan="1" colspan="1">1.0 (2)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—C7—C16</td><td rowspan="1" colspan="1">135.43 (16)</td><td rowspan="1" colspan="1">N3—C25—C26—C27</td><td rowspan="1" colspan="1">1.4 (2)</td></tr><tr><td rowspan="1" colspan="1">C1—C6—C7—C16</td><td rowspan="1" colspan="1">−43.5 (2)</td><td rowspan="1" colspan="1">C24—C25—C26—C27</td><td rowspan="1" colspan="1">−179.69 (15)</td></tr><tr><td rowspan="1" colspan="1">C14—N2—C8—C9</td><td rowspan="1" colspan="1">171.24 (16)</td><td rowspan="1" colspan="1">C31—C26—C27—C28</td><td rowspan="1" colspan="1">0.4 (2)</td></tr><tr><td rowspan="1" colspan="1">N1—N2—C8—C9</td><td rowspan="1" colspan="1">−7.6 (2)</td><td rowspan="1" colspan="1">C25—C26—C27—C28</td><td rowspan="1" colspan="1">−178.92 (14)</td></tr><tr><td rowspan="1" colspan="1">C14—N2—C8—C13</td><td rowspan="1" colspan="1">−8.6 (2)</td><td rowspan="1" colspan="1">C26—C27—C28—C29</td><td rowspan="1" colspan="1">−0.4 (2)</td></tr><tr><td rowspan="1" colspan="1">N1—N2—C8—C13</td><td rowspan="1" colspan="1">172.64 (14)</td><td rowspan="1" colspan="1">C27—C28—C29—C30</td><td rowspan="1" colspan="1">0.0 (2)</td></tr><tr><td rowspan="1" colspan="1">C13—C8—C9—C10</td><td rowspan="1" colspan="1">−0.4 (3)</td><td rowspan="1" colspan="1">C27—C28—C29—C32</td><td rowspan="1" colspan="1">−179.76 (14)</td></tr><tr><td rowspan="1" colspan="1">N2—C8—C9—C10</td><td rowspan="1" colspan="1">179.84 (17)</td><td rowspan="1" colspan="1">C28—C29—C30—C31</td><td rowspan="1" colspan="1">0.3 (2)</td></tr><tr><td rowspan="1" colspan="1">C8—C9—C10—C11</td><td rowspan="1" colspan="1">0.1 (3)</td><td rowspan="1" colspan="1">C32—C29—C30—C31</td><td rowspan="1" colspan="1">−179.95 (14)</td></tr><tr><td rowspan="1" colspan="1">C9—C10—C11—C12</td><td rowspan="1" colspan="1">0.3 (3)</td><td rowspan="1" colspan="1">C29—C30—C31—C26</td><td rowspan="1" colspan="1">−0.2 (2)</td></tr><tr><td rowspan="1" colspan="1">C10—C11—C12—C13</td><td rowspan="1" colspan="1">−0.4 (3)</td><td rowspan="1" colspan="1">C27—C26—C31—C30</td><td rowspan="1" colspan="1">−0.1 (2)</td></tr><tr><td rowspan="1" colspan="1">C9—C8—C13—C12</td><td rowspan="1" colspan="1">0.3 (3)</td><td rowspan="1" colspan="1">C25—C26—C31—C30</td><td rowspan="1" colspan="1">179.22 (15)</td></tr><tr><td rowspan="1" colspan="1">N2—C8—C13—C12</td><td rowspan="1" colspan="1">−179.93 (15)</td><td rowspan="1" colspan="1">C28—C29—C32—C37</td><td rowspan="1" colspan="1">−151.41 (15)</td></tr><tr><td rowspan="1" colspan="1">C11—C12—C13—C8</td><td rowspan="1" colspan="1">0.1 (3)</td><td rowspan="1" colspan="1">C30—C29—C32—C37</td><td rowspan="1" colspan="1">28.8 (2)</td></tr><tr><td rowspan="1" colspan="1">N1—N2—C14—C16</td><td rowspan="1" colspan="1">−0.34 (17)</td><td rowspan="1" colspan="1">C28—C29—C32—C33</td><td rowspan="1" colspan="1">28.8 (2)</td></tr><tr><td rowspan="1" colspan="1">C8—N2—C14—C16</td><td rowspan="1" colspan="1">−179.23 (14)</td><td rowspan="1" colspan="1">C30—C29—C32—C33</td><td rowspan="1" colspan="1">−150.93 (15)</td></tr><tr><td rowspan="1" colspan="1">N2—C14—C16—C7</td><td rowspan="1" colspan="1">0.01 (16)</td><td rowspan="1" colspan="1">C37—C32—C33—C34</td><td rowspan="1" colspan="1">−0.2 (2)</td></tr><tr><td rowspan="1" colspan="1">N2—C14—C16—C17</td><td rowspan="1" colspan="1">−179.81 (14)</td><td rowspan="1" colspan="1">C29—C32—C33—C34</td><td rowspan="1" colspan="1">179.57 (15)</td></tr><tr><td rowspan="1" colspan="1">N1—C7—C16—C14</td><td rowspan="1" colspan="1">0.32 (17)</td><td rowspan="1" colspan="1">C32—C33—C34—C35</td><td rowspan="1" colspan="1">−0.1 (3)</td></tr><tr><td rowspan="1" colspan="1">C6—C7—C16—C14</td><td rowspan="1" colspan="1">−176.76 (15)</td><td rowspan="1" colspan="1">C33—C34—C35—C36</td><td rowspan="1" colspan="1">0.3 (2)</td></tr><tr><td rowspan="1" colspan="1">N1—C7—C16—C17</td><td rowspan="1" colspan="1">−179.86 (14)</td><td rowspan="1" colspan="1">C34—C35—C36—C37</td><td rowspan="1" colspan="1">−0.1 (2)</td></tr><tr><td rowspan="1" colspan="1">C6—C7—C16—C17</td><td rowspan="1" colspan="1">3.1 (3)</td><td rowspan="1" colspan="1">C35—C36—C37—C32</td><td rowspan="1" colspan="1">−0.2 (2)</td></tr><tr><td rowspan="1" colspan="1">N3—N4—C17—C16</td><td rowspan="1" colspan="1">−126.06 (13)</td><td rowspan="1" colspan="1">C33—C32—C37—C36</td><td rowspan="1" colspan="1">0.4 (2)</td></tr><tr><td rowspan="1" colspan="1">C18—N4—C17—C16</td><td rowspan="1" colspan="1">80.03 (18)</td><td rowspan="1" colspan="1">C29—C32—C37—C36</td><td rowspan="1" colspan="1">−179.42 (14)</td></tr><tr><td rowspan="1" colspan="1">N3—N4—C17—C24</td><td rowspan="1" colspan="1">−4.11 (16)</td><td rowspan="1" colspan="1">C40—O3—C39—C42</td><td rowspan="1" colspan="1">−57.7 (2)</td></tr><tr><td rowspan="1" colspan="1">C18—N4—C17—C24</td><td rowspan="1" colspan="1">−158.03 (14)</td><td rowspan="1" colspan="1">C39—O3—C40—C41</td><td rowspan="1" colspan="1">58.7 (2)</td></tr><tr><td rowspan="1" colspan="1">C14—C16—C17—N4</td><td rowspan="1" colspan="1">33.7 (2)</td><td rowspan="1" colspan="1">C42—O2—C41—C40</td><td rowspan="1" colspan="1">57.6 (2)</td></tr><tr><td rowspan="1" colspan="1">C7—C16—C17—N4</td><td rowspan="1" colspan="1">−146.12 (15)</td><td rowspan="1" colspan="1">O3—C40—C41—O2</td><td rowspan="1" colspan="1">−59.5 (2)</td></tr><tr><td rowspan="1" colspan="1">C14—C16—C17—C24</td><td rowspan="1" colspan="1">−80.80 (19)</td><td rowspan="1" colspan="1">C41—O2—C42—C39</td><td rowspan="1" colspan="1">−56.2 (2)</td></tr><tr><td rowspan="1" colspan="1">C7—C16—C17—C24</td><td rowspan="1" colspan="1">99.41 (18)</td><td rowspan="1" colspan="1">O3—C39—C42—O2</td><td rowspan="1" colspan="1">57.3 (2)</td></tr></table></table-wrap></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, º)</title><p><italic>Cg</italic>1, <italic>Cg</italic>3 and <italic>Cg</italic>5 are the centroids of the
N1/N2/C7/C14/C16, C1–C6 and C32–C37 rings, respectively.</p><table-wrap position="anchor" id="d1e4322"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="5"><col span="1"></col><col span="1"></col><col span="1"></col><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1"><italic>D</italic>—H···<italic>A</italic></td><td rowspan="1" colspan="1"><italic>D</italic>—H</td><td rowspan="1" colspan="1">H···<italic>A</italic></td><td rowspan="1" colspan="1"><italic>D</italic>···<italic>A</italic></td><td rowspan="1" colspan="1"><italic>D</italic>—H···<italic>A</italic></td></tr><tr><td rowspan="1" colspan="1">C14—H14<italic>A</italic>···O2</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">2.28</td><td rowspan="1" colspan="1">3.202 (2)</td><td rowspan="1" colspan="1">164</td></tr><tr><td rowspan="1" colspan="1">C41—H41<italic>B</italic>···O1<sup>i</sup></td><td rowspan="1" colspan="1">0.99</td><td rowspan="1" colspan="1">2.54</td><td rowspan="1" colspan="1">3.344 (3)</td><td rowspan="1" colspan="1">139</td></tr><tr><td rowspan="1" colspan="1">C1—H1<italic>A</italic>···<italic>Cg</italic>1<sup>i</sup></td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">2.88</td><td rowspan="1" colspan="1">3.412 (2)</td><td rowspan="1" colspan="1">117</td></tr><tr><td rowspan="1" colspan="1">C33—H33<italic>A</italic>···<italic>Cg</italic>3<sup>ii</sup></td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">2.79</td><td rowspan="1" colspan="1">3.6748 (19)</td><td rowspan="1" colspan="1">155</td></tr><tr><td rowspan="1" colspan="1">C35—H35<italic>A</italic>···<italic>Cg</italic>1<sup>iii</sup></td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">2.82</td><td rowspan="1" colspan="1">3.684 (2)</td><td rowspan="1" colspan="1">151</td></tr><tr><td rowspan="1" colspan="1">C41—H41<italic>A</italic>···<italic>Cg</italic>5<sup>iv</sup></td><td rowspan="1" colspan="1">0.99</td><td rowspan="1" colspan="1">2.83</td><td rowspan="1" colspan="1">3.682 (2)</td><td rowspan="1" colspan="1">145</td></tr></table></table-wrap><p>Symmetry codes: (i) −<italic>x</italic>+1, −<italic>y</italic>+1, −<italic>z</italic>; (ii) −<italic>x</italic>+2, −<italic>y</italic>+1, −<italic>z</italic>; (iii) <italic>x</italic>+1, <italic>y</italic>+1, <italic>z</italic>; (iv) −<italic>x</italic>+2, −<italic>y</italic>+2, −<italic>z</italic>+1.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1987). <italic>J. Chem. Soc. Perkin Trans. 2</italic>, pp. S1–19.</mixed-citation></ref><ref id="bb2"><mixed-citation publication-type="other">Bruker (2009). <italic>SADABS</italic>, <italic>APEX2</italic> and <italic>SAINT</italic> Bruker AXS Inc., Madison, Wisconsin, USA.</mixed-citation></ref><ref id="bb3"><mixed-citation publication-type="other">Cosier, J. & Glazer, A. M. (1986). <italic>J. Appl. Cryst.</italic><bold>19</bold>, 105–107.</mixed-citation></ref><ref id="bb4"><mixed-citation publication-type="other">Cremer, D. & Pople, J. A. (1975). <italic>J. Am. Chem. Soc.</italic><bold>97</bold>, 1354–1358.</mixed-citation></ref><ref id="bb5"><mixed-citation publication-type="other">Sahu, S. K., Banerjee, M., Samantray, A., Behera, C. & Azam, M. A. (2008). <italic>Trop. J. Pharm. Res.</italic><bold>7</bold>, 961–968.</mixed-citation></ref><ref id="bb6"><mixed-citation publication-type="other">Sheldrick, G. M. (2008). <italic>Acta Cryst.</italic> A<bold>64</bold>, 112–122.</mixed-citation></ref><ref id="bb7"><mixed-citation publication-type="other">Spek, A. L. (2009). <italic>Acta Cryst.</italic> D<bold>65</bold>, 148–155.</mixed-citation></ref></ref-list></back><floats-group><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Hydrogen-bond geometry (Å, °)</title><p><italic>Cg</italic>1, <italic>Cg</italic>3 and <italic>Cg</italic>5 are the centroids of the N1/N2/C7/C14/C16, C1–C6 and C32–C37 rings, respectively.</p></caption><table frame="hsides" rules="groups"><thead valign="bottom"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">H⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H⋯<italic>A</italic></th></tr></thead><tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C14—H14<italic>A</italic>⋯O2</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.95</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.28</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.202 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">164</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C41—H41<italic>B</italic>⋯O1<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.99</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.54</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.344 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">139</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C1—H1<italic>A</italic>⋯<italic>Cg</italic>1<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.95</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.88</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.412 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">117</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C33—H33<italic>A</italic>⋯<italic>Cg</italic>3<sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.95</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.79</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.6748 (19)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">155</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C35—H35<italic>A</italic>⋯<italic>Cg</italic>1<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.95</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.82</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.684 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">151</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C41—H41<italic>A</italic>⋯<italic>Cg</italic>5<sup>iv</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.99</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.83</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.682 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">145</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-68-0o972-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-68-0o972-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-68-0o972-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iv) <inline-formula><inline-graphic xlink:href="e-68-0o972-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.</p></table-wrap-foot></table-wrap></floats-group></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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