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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Tris(2-{[2-(4-methoxyphenyl)ethyl]iminomethyl}phenolato-κ<sup>2</sup><italic>N</italic>,<italic>O</italic><sup>1</sup>)cobalt(III)</title><author><name sortKey="Ourari, Ali" sort="Ourari, Ali" uniqKey="Ourari A" first="Ali" last="Ourari">Ali Ourari</name><affiliation><nlm:aff id="a">Laboratoire d’Electrochimie, d’Ingénierie moléculaire et de Catalyse Redox (LEIMCR), Faculté des Sciences de l’Ingénieur, Université Farhat Abbas, Sétif 19000,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Ouennoughi, Yasmina" sort="Ouennoughi, Yasmina" uniqKey="Ouennoughi Y" first="Yasmina" last="Ouennoughi">Yasmina Ouennoughi</name><affiliation><nlm:aff id="a">Laboratoire d’Electrochimie, d’Ingénierie moléculaire et de Catalyse Redox (LEIMCR), Faculté des Sciences de l’Ingénieur, Université Farhat Abbas, Sétif 19000,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Bouacida, Sofiane" sort="Bouacida, Sofiane" uniqKey="Bouacida S" first="Sofiane" last="Bouacida">Sofiane Bouacida</name><affiliation><nlm:aff id="b">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, CHEMS, Université Mentouri–Constantine, 25000<country>Algeria</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">22719350</idno><idno type="pmc">3379129</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3379129</idno><idno type="RBID">PMC:3379129</idno><idno type="doi">10.1107/S1600536812023033</idno><date when="2012">2012</date><idno type="wicri:Area/Pmc/Corpus">000354</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000354</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Tris(2-{[2-(4-methoxyphenyl)ethyl]iminomethyl}phenolato-κ<sup>2</sup><italic>N</italic>,<italic>O</italic><sup>1</sup>)cobalt(III)</title><author><name sortKey="Ourari, Ali" sort="Ourari, Ali" uniqKey="Ourari A" first="Ali" last="Ourari">Ali Ourari</name><affiliation><nlm:aff id="a">Laboratoire d’Electrochimie, d’Ingénierie moléculaire et de Catalyse Redox (LEIMCR), Faculté des Sciences de l’Ingénieur, Université Farhat Abbas, Sétif 19000,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Ouennoughi, Yasmina" sort="Ouennoughi, Yasmina" uniqKey="Ouennoughi Y" first="Yasmina" last="Ouennoughi">Yasmina Ouennoughi</name><affiliation><nlm:aff id="a">Laboratoire d’Electrochimie, d’Ingénierie moléculaire et de Catalyse Redox (LEIMCR), Faculté des Sciences de l’Ingénieur, Université Farhat Abbas, Sétif 19000,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Bouacida, Sofiane" sort="Bouacida, Sofiane" uniqKey="Bouacida S" first="Sofiane" last="Bouacida">Sofiane Bouacida</name><affiliation><nlm:aff id="b">Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, CHEMS, Université Mentouri–Constantine, 25000<country>Algeria</country></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, [Co(C<sub>16</sub>H<sub>16</sub>NO<sub>2</sub>)<sub>3</sub>], the Co<sup>III</sup> atom is six-coordinated in an irregular octahedral geometry by three <italic>N</italic>,<italic>O</italic>-chelating 2-{[2-(4-methoxyphenyl)ethyl]iminomethyl}phenolate groups. One of the three methoxy group is disordered over two sets of sites with an occupancy ratio of 0.768 (5):0.232 (5). The crystal packing can be described by alternating zigzag layers of organic ligands and CoN<sub>3</sub>O<sub>3</sub> octahedra along the <italic>c</italic> axis. There are no classical hydrogen bonds in the structure, but C—H⋯π interactions occur.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><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">22719350</article-id><article-id pub-id-type="pmc">3379129</article-id><article-id pub-id-type="publisher-id">bq2360</article-id><article-id pub-id-type="doi">10.1107/S1600536812023033</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536812023033</article-id><article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject></subj-group></article-categories><title-group><article-title>Tris(2-{[2-(4-methoxyphenyl)ethyl]iminomethyl}phenolato-κ<sup>2</sup><italic>N</italic>,<italic>O</italic><sup>1</sup>)cobalt(III)</article-title><alt-title><italic>[Co(C<sub>16</sub>H<sub>16</sub>NO<sub>2</sub>)<sub>3</sub>]</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Ourari</surname><given-names>Ali</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Ouennoughi</surname><given-names>Yasmina</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Bouacida</surname><given-names>Sofiane</given-names></name><xref ref-type="aff" rid="b">b</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><aff id="a"><label>a</label>Laboratoire d’Electrochimie, d’Ingénierie moléculaire et de Catalyse Redox (LEIMCR), Faculté des Sciences de l’Ingénieur, Université Farhat Abbas, Sétif 19000,<country>Algeria</country></aff><aff id="b"><label>b</label>Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, CHEMS, Université Mentouri–Constantine, 25000<country>Algeria</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>bouacida_sofiane@yahoo.fr</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>6</month><year>2012</year></pub-date><pub-date pub-type="epub"><day>26</day><month>5</month><year>2012</year></pub-date><pub-date pub-type="pmc-release"><day>26</day><month>5</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 6</issue><issue-id pub-id-type="publisher-id">e120600</issue-id><fpage>m803</fpage><lpage>m804</lpage><history><date date-type="received"><day>16</day><month>5</month><year>2012</year></date><date date-type="accepted"><day>20</day><month>5</month><year>2012</year></date></history><permissions><copyright-statement>© Ourari 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/S1600536812023033">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>In the title compound, [Co(C<sub>16</sub>H<sub>16</sub>NO<sub>2</sub>)<sub>3</sub>], the Co<sup>III</sup> atom is six-coordinated in an irregular octahedral geometry by three <italic>N</italic>,<italic>O</italic>-chelating 2-{[2-(4-methoxyphenyl)ethyl]iminomethyl}phenolate groups. One of the three methoxy group is disordered over two sets of sites with an occupancy ratio of 0.768 (5):0.232 (5). The crystal packing can be described by alternating zigzag layers of organic ligands and CoN<sub>3</sub>O<sub>3</sub> octahedra along the <italic>c</italic> axis. There are no classical hydrogen bonds in the structure, but C—H⋯π interactions occur.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature
</title><p>For the synthesis and applications of similar compounds and derivates see: Ourari <italic>et al.</italic> (2008<xref ref-type="bibr" rid="bb7"> ▶</xref>, 2011<xref ref-type="bibr" rid="bb6"> ▶</xref>); Van Praag (1981<xref ref-type="bibr" rid="bb10"> ▶</xref>); Yu <italic>et al.</italic> (2003<xref ref-type="bibr" rid="bb11"> ▶</xref>). <chem-struct id="scheme1"><graphic xlink:href="e-68-0m803-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>[Co(C<sub>16</sub>H<sub>16</sub>NO<sub>2</sub>)<sub>3</sub>]</p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 821.82</p></list-item><list-item><p>Orthorhombic, <inline-formula><inline-graphic xlink:href="e-68-0m803-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 15.9798 (5) Å</p></list-item><list-item><p><italic>b</italic> = 19.2968 (6) Å</p></list-item><list-item><p><italic>c</italic> = 27.4387 (9) Å</p></list-item><list-item><p><italic>V</italic> = 8461.0 (5) Å<sup>3</sup></p></list-item><list-item><p><italic>Z</italic> = 8</p></list-item><list-item><p>Mo <italic>K</italic>α radiation</p></list-item><list-item><p>μ = 0.46 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 150 K</p></list-item><list-item><p>0.51 × 0.15 × 0.09 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 APEXII diffractometer</p></list-item><list-item><p>Absorption correction: multi-scan (<italic>SADABS</italic>; Sheldrick, 2002<xref ref-type="bibr" rid="bb8"> ▶</xref>) <italic>T</italic><sub>min</sub> = 0.789, <italic>T</italic><sub>max</sub> = 0.960</p></list-item><list-item><p>39521 measured reflections</p></list-item><list-item><p>9652 independent reflections</p></list-item><list-item><p>6226 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.052</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>) = 0.125</p></list-item><list-item><p><italic>S</italic> = 1.01</p></list-item><list-item><p>9652 reflections</p></list-item><list-item><p>531 parameters</p></list-item><list-item><p>H-atom parameters constrained</p></list-item><list-item><p>Δρ<sub>max</sub> = 1.10 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −0.30 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e503"><title></title><p>Data collection: <italic>APEX2</italic> (Bruker, 2001<xref ref-type="bibr" rid="bb2"> ▶</xref>); cell refinement: <italic>SAINT</italic> (Bruker, 2001<xref ref-type="bibr" rid="bb2"> ▶</xref>); data reduction: <italic>SAINT</italic>; program(s) used to solve structure: <italic>SIR2002</italic> (Burla <italic>et al.</italic>, 2005<xref ref-type="bibr" rid="bb3"> ▶</xref>); program(s) used to refine structure: <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb9"> ▶</xref>); molecular graphics: <italic>ORTEP-3 for Windows</italic> (Farrugia, 1997<xref ref-type="bibr" rid="bb4"> ▶</xref>) and <italic>DIAMOND</italic> (Brandenburg & Berndt, 2001<xref ref-type="bibr" rid="bb1"> ▶</xref>); software used to prepare material for publication: <italic>WinGX</italic> (Farrugia, 1999<xref ref-type="bibr" rid="bb5"> ▶</xref>) and <italic>CRYSCAL</italic> (T. Roisnel, local program).</p></sec></sec><sec sec-type="supplementary-material"><title>Supplementary Material</title><supplementary-material content-type="local-data" xlink:href="e-68-0m803-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/S1600536812023033/bq2360sup1.cif">10.1107/S1600536812023033/bq2360sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-68-0m803-sup1.cif" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material content-type="local-data" xlink:href="e-68-0m803-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/S1600536812023033/bq2360Isup2.hkl">10.1107/S1600536812023033/bq2360Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-68-0m803-Isup2.hkl" position="float" xlink:type="simple"></media></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?bq2360&file=bq2360sup0.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?bq2360sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?bq2360&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?bq2360">BQ2360</ext-link>).</p></fn></fn-group><ack><p>The authors thank the Algerian Ministère de l’Enseignement Supérieur et de la recherche scientifique for financial support and Professor L. Ouahab (Laboratoire des Sciences Chimiques, Rennes1 France) for helpful discussions.</p></ack><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>Comment </title><p>The <italic>O</italic>-methyltyramine (4-Mthoxyphenyl)ethlamine is an important
pharmaceutical product which is metabolized by monoamineoxidases. This
compound may be considered a precursor for neurotransmitter in the central
nervous system (Van Praag, 1981) and neurohormone in the blood
circulation.
This amine reacted, in ethanolic solution, with salicylaldehyde to give
<italic>N</italic>-Salicylidene(4-methoxyphenylethylamine) as bidentate Schiff base
ligand (HL). This ligand, dissolved in absolute ethanol with a cobalt salt
leads to the formation of its corresponding cobalt complex
(Co(III)-3<italic>L</italic>). The electrocatalytic performaces of this cobalt complex
towards the oxidation saturated hydrocarbons or epoxidation of olefins
<italic>via</italic> cytochrome P450 model (Yu <italic>et al.</italic>, 2003) by using
molecular
oxygen is now under progress in our laboratory (Ourari <italic>et al.</italic>,
2008;
Ourari <italic>et al.</italic>, 2011). Thus, we report here the synthesis of
title
compound and its crystal structure. The molecular geometry of (I), and the
atomic numbering used, is illustrated in Fig. 1. The Co atom is six
coordinated in a irregular octahedral geometry by three
(Salicylidene-(4-Methoxyphenyl)ethylamine)groups, while each one is in
bidentate chelating coordination with N and O atoms. The bond lengths for
co-ordination cobalt sphere is ranging from 1.8791 (17) to 1.9054 (16) Å for
Co—O distances and from 1.944 (2) to 1.952 (2) Å for Co—N distances
(Table 1). The crystal packing in the title structure can be described by
alterning layers in zigzag of organic ligand and CoN<sub>3</sub>O<sub>3</sub> octahedral along
the <italic>c</italic> axis (Fig. 2). C—H···π interactions consolidate the
stabilization (Table 2).</p></sec><sec id="experimental"><title>Experimental </title><p>151 mg (1 mmol) of (4-methoxyphenyl)ethylamine were dissolved in 8 ml of
absolute ethanol and placed in three necked flask surmounted by a condenser.
Then, an ethanolic solution of 122 mg (1 mmol) of salicylaldehyde (5 ml) was
added drop wise to the previous solution. After addition of the first drops
under stirring, the solution turns to the yellow color and then is heated to
reflux for 2 h. 238 mg of cobalt chloride hexahydrated (CoCl<sub>2</sub>,6H<sub>2</sub>O) were
also dissolved in 8 ml of absolute ethanol and added to the ligand solution.
This mixture was refluxed again under stirring for 2 other hours to give
finally a solid which is recovered by filtration, washed several times with
small portions of distilled water. The solid (crystals) was dried in vaccuo in
presence of CaCl<sub>2</sub> to yield 168 mg (61%).</p></sec><sec id="refinement"><title>Refinement </title><p>H atoms were localized on Fourier maps but introduced in calculated positions
and treated as riding on their parent atoms (C) with C—H = 0.98 Å (methyl),
0.99 Å (methylene) and 0.95 Å (aromatic) with
<italic>U</italic><sub>iso</sub>(H) = 1.2<italic>U</italic><sub>eq</sub>(C<sub>aromatic</sub>, C<sub>methylene</sub> and C<sub>methyl</sub>)
and <italic>U</italic><sub>iso</sub>(H) = 1.5<italic>U</italic><sub>eq</sub>(C<sub>methyl</sub>).</p><p>One of three methoxy group is disordered in two sites with carbon atoms
C19A and C19B (77/23).</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>The molecular geometry of (I) with the atom-labeling scheme. Displacement ellipsoids are drawn at the 50% probability level.</p></caption><graphic xlink:href="e-68-0m803-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>Packing diagram of (I) viewed down b-axis showing altering layers in zigzag.</p></caption><graphic xlink:href="e-68-0m803-fig2"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e176"><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">[Co(C<sub>16</sub>H<sub>16</sub>NO<sub>2</sub>)<sub>3</sub>]</td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 3456</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 821.82</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 1.29 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">Orthorhombic, <italic>P</italic><italic>c</italic><italic>a</italic><italic>b</italic></td><td rowspan="1" colspan="1">Mo <italic>K</italic>α radiation, λ = 0.71073 Å</td></tr><tr><td rowspan="1" colspan="1">Hall symbol: -P 2bc 2ac</td><td rowspan="1" colspan="1">Cell parameters from 8141 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>a</italic> = 15.9798 (5) Å</td><td rowspan="1" colspan="1">θ = 2.5–27.1°</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 19.2968 (6) Å</td><td rowspan="1" colspan="1">µ = 0.46 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 27.4387 (9) Å</td><td rowspan="1" colspan="1"><italic>T</italic> = 150 K</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 8461.0 (5) Å<sup>3</sup></td><td rowspan="1" colspan="1">Prism, black</td></tr><tr><td rowspan="1" colspan="1"><italic>Z</italic> = 8</td><td rowspan="1" colspan="1">0.51 × 0.15 × 0.09 mm</td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e301"><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 APEXII diffractometer</td><td rowspan="1" colspan="1">6226 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> = 0.052</td></tr><tr><td rowspan="1" colspan="1">CCD rotation images, thin slices scans</td><td rowspan="1" colspan="1">θ<sub>max</sub> = 27.5°, θ<sub>min</sub> = 3.0°</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: multi-scan (<italic>SADABS</italic>; Sheldrick, 2002)</td><td rowspan="1" colspan="1"><italic>h</italic> = −20→14</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.789, <italic>T</italic><sub>max</sub> = 0.960</td><td rowspan="1" colspan="1"><italic>k</italic> = −17→24</td></tr><tr><td rowspan="1" colspan="1">39521 measured reflections</td><td rowspan="1" colspan="1"><italic>l</italic> = −32→35</td></tr><tr><td rowspan="1" colspan="1">9652 independent reflections</td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e412"><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>) = 0.125</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>) + (0.0487<italic>P</italic>)<sup>2</sup> + 5.3662<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">9652 reflections</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> = 0.002</td></tr><tr><td rowspan="1" colspan="1">531 parameters</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 1.10 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> = −0.30 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="d1e569"><table rules="all" frame="box" style="table-layout:fixed"><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="d1e668"><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">Occ. (<1)</td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.56611 (9)</td><td rowspan="1" colspan="1">0.21320 (8)</td><td rowspan="1" colspan="1">0.15417 (7)</td><td rowspan="1" colspan="1">0.0262 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.54271 (14)</td><td rowspan="1" colspan="1">0.15914 (13)</td><td rowspan="1" colspan="1">0.17995 (10)</td><td rowspan="1" colspan="1">0.0242 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.47832 (14)</td><td rowspan="1" colspan="1">0.16585 (14)</td><td rowspan="1" colspan="1">0.21439 (10)</td><td rowspan="1" colspan="1">0.0289 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3</td><td rowspan="1" colspan="1">0.4531</td><td rowspan="1" colspan="1">0.2099</td><td rowspan="1" colspan="1">0.2192</td><td rowspan="1" colspan="1">0.035*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.45099 (16)</td><td rowspan="1" colspan="1">0.11071 (14)</td><td rowspan="1" colspan="1">0.24119 (11)</td><td rowspan="1" colspan="1">0.0359 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4</td><td rowspan="1" colspan="1">0.4075</td><td rowspan="1" colspan="1">0.1172</td><td rowspan="1" colspan="1">0.2643</td><td rowspan="1" colspan="1">0.043*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.48579 (18)</td><td rowspan="1" colspan="1">0.04492 (15)</td><td rowspan="1" colspan="1">0.23521 (12)</td><td rowspan="1" colspan="1">0.0418 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H5</td><td rowspan="1" colspan="1">0.4668</td><td rowspan="1" colspan="1">0.0069</td><td rowspan="1" colspan="1">0.2543</td><td rowspan="1" colspan="1">0.05*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.54782 (17)</td><td rowspan="1" colspan="1">0.03625 (14)</td><td rowspan="1" colspan="1">0.20135 (11)</td><td rowspan="1" colspan="1">0.0356 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6</td><td rowspan="1" colspan="1">0.5711</td><td rowspan="1" colspan="1">−0.0085</td><td rowspan="1" colspan="1">0.1965</td><td rowspan="1" colspan="1">0.043*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.57773 (14)</td><td rowspan="1" colspan="1">0.09216 (13)</td><td rowspan="1" colspan="1">0.17377 (10)</td><td rowspan="1" colspan="1">0.0265 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.64112 (15)</td><td rowspan="1" colspan="1">0.08016 (13)</td><td rowspan="1" colspan="1">0.13742 (10)</td><td rowspan="1" colspan="1">0.0271 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H8</td><td rowspan="1" colspan="1">0.6505</td><td rowspan="1" colspan="1">0.0335</td><td rowspan="1" colspan="1">0.1278</td><td rowspan="1" colspan="1">0.032*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N9</td><td rowspan="1" colspan="1">0.68604 (11)</td><td rowspan="1" colspan="1">0.12686 (10)</td><td rowspan="1" colspan="1">0.11689 (8)</td><td rowspan="1" colspan="1">0.0228 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.73736 (14)</td><td rowspan="1" colspan="1">0.10433 (14)</td><td rowspan="1" colspan="1">0.07502 (10)</td><td rowspan="1" colspan="1">0.0272 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H10A</td><td rowspan="1" colspan="1">0.7635</td><td rowspan="1" colspan="1">0.0591</td><td rowspan="1" colspan="1">0.0825</td><td rowspan="1" colspan="1">0.033*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H10B</td><td rowspan="1" colspan="1">0.7826</td><td rowspan="1" colspan="1">0.1384</td><td rowspan="1" colspan="1">0.0693</td><td rowspan="1" colspan="1">0.033*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.68374 (16)</td><td rowspan="1" colspan="1">0.09763 (15)</td><td rowspan="1" colspan="1">0.02874 (10)</td><td rowspan="1" colspan="1">0.0347 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H11A</td><td rowspan="1" colspan="1">0.6558</td><td rowspan="1" colspan="1">0.0519</td><td rowspan="1" colspan="1">0.0287</td><td rowspan="1" colspan="1">0.042*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H11B</td><td rowspan="1" colspan="1">0.6397</td><td rowspan="1" colspan="1">0.1337</td><td rowspan="1" colspan="1">0.0292</td><td rowspan="1" colspan="1">0.042*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.73438 (16)</td><td rowspan="1" colspan="1">0.10498 (16)</td><td rowspan="1" colspan="1">−0.01714 (10)</td><td rowspan="1" colspan="1">0.0357 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C13</td><td rowspan="1" colspan="1">0.7742 (2)</td><td rowspan="1" colspan="1">0.04917 (18)</td><td rowspan="1" colspan="1">−0.03915 (12)</td><td rowspan="1" colspan="1">0.0498 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H13</td><td rowspan="1" colspan="1">0.7666</td><td rowspan="1" colspan="1">0.0039</td><td rowspan="1" colspan="1">−0.0263</td><td rowspan="1" colspan="1">0.06*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C14</td><td rowspan="1" colspan="1">0.8251 (2)</td><td rowspan="1" colspan="1">0.0585 (2)</td><td rowspan="1" colspan="1">−0.07970 (12)</td><td rowspan="1" colspan="1">0.0592 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H14</td><td rowspan="1" colspan="1">0.8523</td><td rowspan="1" colspan="1">0.0197</td><td rowspan="1" colspan="1">−0.094</td><td rowspan="1" colspan="1">0.071*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C15</td><td rowspan="1" colspan="1">0.8363 (2)</td><td rowspan="1" colspan="1">0.1236 (2)</td><td rowspan="1" colspan="1">−0.09922 (11)</td><td rowspan="1" colspan="1">0.0552 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C16</td><td rowspan="1" colspan="1">0.79647 (19)</td><td rowspan="1" colspan="1">0.18006 (19)</td><td rowspan="1" colspan="1">−0.07850 (12)</td><td rowspan="1" colspan="1">0.0497 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H16</td><td rowspan="1" colspan="1">0.8036</td><td rowspan="1" colspan="1">0.2252</td><td rowspan="1" colspan="1">−0.0917</td><td rowspan="1" colspan="1">0.06*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C17</td><td rowspan="1" colspan="1">0.74595 (17)</td><td rowspan="1" colspan="1">0.16956 (17)</td><td rowspan="1" colspan="1">−0.03799 (11)</td><td rowspan="1" colspan="1">0.0406 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H17</td><td rowspan="1" colspan="1">0.7182</td><td rowspan="1" colspan="1">0.2083</td><td rowspan="1" colspan="1">−0.024</td><td rowspan="1" colspan="1">0.049*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O18A</td><td rowspan="1" colspan="1">0.88982 (17)</td><td rowspan="1" colspan="1">0.13000 (17)</td><td rowspan="1" colspan="1">−0.13833 (9)</td><td rowspan="1" colspan="1">0.0768 (8)</td><td rowspan="1" colspan="1">0.768 (5)</td></tr><tr><td rowspan="1" colspan="1">C19A</td><td rowspan="1" colspan="1">0.9198 (3)</td><td rowspan="1" colspan="1">0.1989 (3)</td><td rowspan="1" colspan="1">−0.15299 (19)</td><td rowspan="1" colspan="1">0.0785 (17)</td><td rowspan="1" colspan="1">0.768 (5)</td></tr><tr><td rowspan="1" colspan="1">H19A</td><td rowspan="1" colspan="1">0.8733</td><td rowspan="1" colspan="1">0.2255</td><td rowspan="1" colspan="1">−0.1668</td><td rowspan="1" colspan="1">0.118*</td><td rowspan="1" colspan="1">0.768 (5)</td></tr><tr><td rowspan="1" colspan="1">H19B</td><td rowspan="1" colspan="1">0.964</td><td rowspan="1" colspan="1">0.1938</td><td rowspan="1" colspan="1">−0.1775</td><td rowspan="1" colspan="1">0.118*</td><td rowspan="1" colspan="1">0.768 (5)</td></tr><tr><td rowspan="1" colspan="1">H19C</td><td rowspan="1" colspan="1">0.9421</td><td rowspan="1" colspan="1">0.2232</td><td rowspan="1" colspan="1">−0.1244</td><td rowspan="1" colspan="1">0.118*</td><td rowspan="1" colspan="1">0.768 (5)</td></tr><tr><td rowspan="1" colspan="1">O18B</td><td rowspan="1" colspan="1">0.88982 (17)</td><td rowspan="1" colspan="1">0.13000 (17)</td><td rowspan="1" colspan="1">−0.13833 (9)</td><td rowspan="1" colspan="1">0.0768 (8)</td><td rowspan="1" colspan="1">0.232 (5)</td></tr><tr><td rowspan="1" colspan="1">C19B</td><td rowspan="1" colspan="1">0.9006 (10)</td><td rowspan="1" colspan="1">0.0661 (10)</td><td rowspan="1" colspan="1">−0.1666 (6)</td><td rowspan="1" colspan="1">0.0785 (17)</td><td rowspan="1" colspan="1">0.232 (5)</td></tr><tr><td rowspan="1" colspan="1">H19D</td><td rowspan="1" colspan="1">0.9337</td><td rowspan="1" colspan="1">0.0329</td><td rowspan="1" colspan="1">−0.1477</td><td rowspan="1" colspan="1">0.118*</td><td rowspan="1" colspan="1">0.232 (5)</td></tr><tr><td rowspan="1" colspan="1">H19E</td><td rowspan="1" colspan="1">0.9297</td><td rowspan="1" colspan="1">0.0767</td><td rowspan="1" colspan="1">−0.1972</td><td rowspan="1" colspan="1">0.118*</td><td rowspan="1" colspan="1">0.232 (5)</td></tr><tr><td rowspan="1" colspan="1">H19F</td><td rowspan="1" colspan="1">0.8457</td><td rowspan="1" colspan="1">0.0461</td><td rowspan="1" colspan="1">−0.1739</td><td rowspan="1" colspan="1">0.118*</td><td rowspan="1" colspan="1">0.232 (5)</td></tr><tr><td rowspan="1" colspan="1">O21</td><td rowspan="1" colspan="1">0.70085 (9)</td><td rowspan="1" colspan="1">0.19705 (9)</td><td rowspan="1" colspan="1">0.20255 (6)</td><td rowspan="1" colspan="1">0.0246 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C22</td><td rowspan="1" colspan="1">0.77056 (15)</td><td rowspan="1" colspan="1">0.17339 (13)</td><td rowspan="1" colspan="1">0.22095 (10)</td><td rowspan="1" colspan="1">0.0252 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C23</td><td rowspan="1" colspan="1">0.76778 (17)</td><td rowspan="1" colspan="1">0.14308 (14)</td><td rowspan="1" colspan="1">0.26742 (11)</td><td rowspan="1" colspan="1">0.0358 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H23</td><td rowspan="1" colspan="1">0.7153</td><td rowspan="1" colspan="1">0.1372</td><td rowspan="1" colspan="1">0.2832</td><td rowspan="1" colspan="1">0.043*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C24</td><td rowspan="1" colspan="1">0.83921 (19)</td><td rowspan="1" colspan="1">0.12180 (17)</td><td rowspan="1" colspan="1">0.29045 (12)</td><td rowspan="1" colspan="1">0.0484 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H24</td><td rowspan="1" colspan="1">0.8358</td><td rowspan="1" colspan="1">0.1019</td><td rowspan="1" colspan="1">0.322</td><td rowspan="1" colspan="1">0.058*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C25</td><td rowspan="1" colspan="1">0.91760 (18)</td><td rowspan="1" colspan="1">0.12910 (16)</td><td rowspan="1" colspan="1">0.26782 (13)</td><td rowspan="1" colspan="1">0.0447 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H25</td><td rowspan="1" colspan="1">0.9672</td><td rowspan="1" colspan="1">0.1151</td><td rowspan="1" colspan="1">0.2842</td><td rowspan="1" colspan="1">0.054*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C26</td><td rowspan="1" colspan="1">0.92159 (16)</td><td rowspan="1" colspan="1">0.15656 (14)</td><td rowspan="1" colspan="1">0.22208 (11)</td><td rowspan="1" colspan="1">0.0345 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H26</td><td rowspan="1" colspan="1">0.9744</td><td rowspan="1" colspan="1">0.1606</td><td rowspan="1" colspan="1">0.2065</td><td rowspan="1" colspan="1">0.041*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C27</td><td rowspan="1" colspan="1">0.84910 (15)</td><td rowspan="1" colspan="1">0.17899 (12)</td><td rowspan="1" colspan="1">0.19750 (10)</td><td rowspan="1" colspan="1">0.0249 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C28</td><td rowspan="1" colspan="1">0.85865 (15)</td><td rowspan="1" colspan="1">0.21238 (12)</td><td rowspan="1" colspan="1">0.15104 (10)</td><td rowspan="1" colspan="1">0.0254 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H28</td><td rowspan="1" colspan="1">0.9143</td><td rowspan="1" colspan="1">0.218</td><td rowspan="1" colspan="1">0.1395</td><td rowspan="1" colspan="1">0.031*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N29</td><td rowspan="1" colspan="1">0.79997 (12)</td><td rowspan="1" colspan="1">0.23556 (10)</td><td rowspan="1" colspan="1">0.12334 (8)</td><td rowspan="1" colspan="1">0.0235 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C30</td><td rowspan="1" colspan="1">0.82819 (16)</td><td rowspan="1" colspan="1">0.26863 (14)</td><td rowspan="1" colspan="1">0.07743 (10)</td><td rowspan="1" colspan="1">0.0309 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H30A</td><td rowspan="1" colspan="1">0.7938</td><td rowspan="1" colspan="1">0.2505</td><td rowspan="1" colspan="1">0.0503</td><td rowspan="1" colspan="1">0.037*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H30B</td><td rowspan="1" colspan="1">0.8869</td><td rowspan="1" colspan="1">0.2549</td><td rowspan="1" colspan="1">0.0712</td><td rowspan="1" colspan="1">0.037*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C31</td><td rowspan="1" colspan="1">0.82291 (18)</td><td rowspan="1" colspan="1">0.34717 (15)</td><td rowspan="1" colspan="1">0.07722 (12)</td><td rowspan="1" colspan="1">0.0417 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H31A</td><td rowspan="1" colspan="1">0.7638</td><td rowspan="1" colspan="1">0.3621</td><td rowspan="1" colspan="1">0.0799</td><td rowspan="1" colspan="1">0.05*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H31B</td><td rowspan="1" colspan="1">0.8542</td><td rowspan="1" colspan="1">0.3664</td><td rowspan="1" colspan="1">0.1053</td><td rowspan="1" colspan="1">0.05*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C32</td><td rowspan="1" colspan="1">0.86010 (17)</td><td rowspan="1" colspan="1">0.37328 (14)</td><td rowspan="1" colspan="1">0.03002 (11)</td><td rowspan="1" colspan="1">0.0338 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C33</td><td rowspan="1" colspan="1">0.94358 (18)</td><td rowspan="1" colspan="1">0.38949 (17)</td><td rowspan="1" colspan="1">0.02659 (11)</td><td rowspan="1" colspan="1">0.0450 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H33</td><td rowspan="1" colspan="1">0.9775</td><td rowspan="1" colspan="1">0.3864</td><td rowspan="1" colspan="1">0.0549</td><td rowspan="1" colspan="1">0.054*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C34</td><td rowspan="1" colspan="1">0.97996 (17)</td><td rowspan="1" colspan="1">0.41015 (18)</td><td rowspan="1" colspan="1">−0.01690 (11)</td><td rowspan="1" colspan="1">0.0464 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H34</td><td rowspan="1" colspan="1">1.0377</td><td rowspan="1" colspan="1">0.4217</td><td rowspan="1" colspan="1">−0.0179</td><td rowspan="1" colspan="1">0.056*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C35</td><td rowspan="1" colspan="1">0.93267 (17)</td><td rowspan="1" colspan="1">0.41393 (14)</td><td rowspan="1" colspan="1">−0.05816 (11)</td><td rowspan="1" colspan="1">0.0352 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C36</td><td rowspan="1" colspan="1">0.84899 (19)</td><td rowspan="1" colspan="1">0.39669 (17)</td><td rowspan="1" colspan="1">−0.05613 (12)</td><td rowspan="1" colspan="1">0.0480 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H36</td><td rowspan="1" colspan="1">0.8157</td><td rowspan="1" colspan="1">0.3984</td><td rowspan="1" colspan="1">−0.0848</td><td rowspan="1" colspan="1">0.058*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C37</td><td rowspan="1" colspan="1">0.81389 (18)</td><td rowspan="1" colspan="1">0.37702 (16)</td><td rowspan="1" colspan="1">−0.01253 (13)</td><td rowspan="1" colspan="1">0.0463 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H37</td><td rowspan="1" colspan="1">0.7561</td><td rowspan="1" colspan="1">0.3656</td><td rowspan="1" colspan="1">−0.0116</td><td rowspan="1" colspan="1">0.056*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O38</td><td rowspan="1" colspan="1">0.96291 (13)</td><td rowspan="1" colspan="1">0.43430 (12)</td><td rowspan="1" colspan="1">−0.10290 (8)</td><td rowspan="1" colspan="1">0.0483 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C39</td><td rowspan="1" colspan="1">1.04959 (19)</td><td rowspan="1" colspan="1">0.4520 (2)</td><td rowspan="1" colspan="1">−0.10525 (13)</td><td rowspan="1" colspan="1">0.0566 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H39A</td><td rowspan="1" colspan="1">1.0619</td><td rowspan="1" colspan="1">0.4879</td><td rowspan="1" colspan="1">−0.0811</td><td rowspan="1" colspan="1">0.085*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H39B</td><td rowspan="1" colspan="1">1.0629</td><td rowspan="1" colspan="1">0.4693</td><td rowspan="1" colspan="1">−0.1379</td><td rowspan="1" colspan="1">0.085*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H39C</td><td rowspan="1" colspan="1">1.0835</td><td rowspan="1" colspan="1">0.4108</td><td rowspan="1" colspan="1">−0.0984</td><td rowspan="1" colspan="1">0.085*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O41</td><td rowspan="1" colspan="1">0.65062 (10)</td><td rowspan="1" colspan="1">0.24732 (9)</td><td rowspan="1" colspan="1">0.07303 (6)</td><td rowspan="1" colspan="1">0.0283 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C42</td><td rowspan="1" colspan="1">0.58993 (15)</td><td rowspan="1" colspan="1">0.29141 (14)</td><td rowspan="1" colspan="1">0.06451 (10)</td><td rowspan="1" colspan="1">0.0281 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C43</td><td rowspan="1" colspan="1">0.54282 (16)</td><td rowspan="1" colspan="1">0.28446 (16)</td><td rowspan="1" colspan="1">0.02098 (11)</td><td rowspan="1" colspan="1">0.0373 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H43</td><td rowspan="1" colspan="1">0.5548</td><td rowspan="1" colspan="1">0.2478</td><td rowspan="1" colspan="1">−0.0011</td><td rowspan="1" colspan="1">0.045*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C44</td><td rowspan="1" colspan="1">0.47934 (17)</td><td rowspan="1" colspan="1">0.33108 (18)</td><td rowspan="1" colspan="1">0.01056 (12)</td><td rowspan="1" colspan="1">0.0472 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H44</td><td rowspan="1" colspan="1">0.4473</td><td rowspan="1" colspan="1">0.325</td><td rowspan="1" colspan="1">−0.0183</td><td rowspan="1" colspan="1">0.057*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C45</td><td rowspan="1" colspan="1">0.46127 (17)</td><td rowspan="1" colspan="1">0.38620 (18)</td><td rowspan="1" colspan="1">0.04092 (13)</td><td rowspan="1" colspan="1">0.0469 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H45</td><td rowspan="1" colspan="1">0.4176</td><td rowspan="1" colspan="1">0.4177</td><td rowspan="1" colspan="1">0.033</td><td rowspan="1" colspan="1">0.056*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C46</td><td rowspan="1" colspan="1">0.50732 (16)</td><td rowspan="1" colspan="1">0.39484 (16)</td><td rowspan="1" colspan="1">0.08281 (12)</td><td rowspan="1" colspan="1">0.0410 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H46</td><td rowspan="1" colspan="1">0.4959</td><td rowspan="1" colspan="1">0.433</td><td rowspan="1" colspan="1">0.1036</td><td rowspan="1" colspan="1">0.049*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C47</td><td rowspan="1" colspan="1">0.57117 (15)</td><td rowspan="1" colspan="1">0.34779 (14)</td><td rowspan="1" colspan="1">0.09524 (11)</td><td rowspan="1" colspan="1">0.0304 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C48</td><td rowspan="1" colspan="1">0.62041 (15)</td><td rowspan="1" colspan="1">0.36157 (13)</td><td rowspan="1" colspan="1">0.13794 (10)</td><td rowspan="1" colspan="1">0.0294 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H48</td><td rowspan="1" colspan="1">0.614</td><td rowspan="1" colspan="1">0.4058</td><td rowspan="1" colspan="1">0.1526</td><td rowspan="1" colspan="1">0.035*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N49</td><td rowspan="1" colspan="1">0.67229 (12)</td><td rowspan="1" colspan="1">0.31964 (11)</td><td rowspan="1" colspan="1">0.15815 (8)</td><td rowspan="1" colspan="1">0.0257 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C50</td><td rowspan="1" colspan="1">0.72310 (15)</td><td rowspan="1" colspan="1">0.34684 (14)</td><td rowspan="1" colspan="1">0.19892 (10)</td><td rowspan="1" colspan="1">0.0282 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H50A</td><td rowspan="1" colspan="1">0.7431</td><td rowspan="1" colspan="1">0.3939</td><td rowspan="1" colspan="1">0.1904</td><td rowspan="1" colspan="1">0.034*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H50B</td><td rowspan="1" colspan="1">0.7728</td><td rowspan="1" colspan="1">0.3169</td><td rowspan="1" colspan="1">0.2033</td><td rowspan="1" colspan="1">0.034*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C51</td><td rowspan="1" colspan="1">0.67522 (16)</td><td rowspan="1" colspan="1">0.35037 (15)</td><td rowspan="1" colspan="1">0.24693 (10)</td><td rowspan="1" colspan="1">0.0351 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H51A</td><td rowspan="1" colspan="1">0.6255</td><td rowspan="1" colspan="1">0.3805</td><td rowspan="1" colspan="1">0.243</td><td rowspan="1" colspan="1">0.042*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H51B</td><td rowspan="1" colspan="1">0.6557</td><td rowspan="1" colspan="1">0.3034</td><td rowspan="1" colspan="1">0.256</td><td rowspan="1" colspan="1">0.042*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C52</td><td rowspan="1" colspan="1">0.73046 (15)</td><td rowspan="1" colspan="1">0.37882 (15)</td><td rowspan="1" colspan="1">0.28679 (10)</td><td rowspan="1" colspan="1">0.0312 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C53</td><td rowspan="1" colspan="1">0.74935 (16)</td><td rowspan="1" colspan="1">0.44964 (15)</td><td rowspan="1" colspan="1">0.28894 (11)</td><td rowspan="1" colspan="1">0.0337 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H53</td><td rowspan="1" colspan="1">0.7248</td><td rowspan="1" colspan="1">0.4801</td><td rowspan="1" colspan="1">0.2658</td><td rowspan="1" colspan="1">0.04*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C54</td><td rowspan="1" colspan="1">0.80241 (16)</td><td rowspan="1" colspan="1">0.47641 (14)</td><td rowspan="1" colspan="1">0.32355 (11)</td><td rowspan="1" colspan="1">0.0339 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H54</td><td rowspan="1" colspan="1">0.8143</td><td rowspan="1" colspan="1">0.5246</td><td rowspan="1" colspan="1">0.324</td><td rowspan="1" colspan="1">0.041*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C55</td><td rowspan="1" colspan="1">0.83868 (16)</td><td rowspan="1" colspan="1">0.43290 (14)</td><td rowspan="1" colspan="1">0.35790 (10)</td><td rowspan="1" colspan="1">0.0319 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C56</td><td rowspan="1" colspan="1">0.82222 (17)</td><td rowspan="1" colspan="1">0.36240 (15)</td><td rowspan="1" colspan="1">0.35614 (10)</td><td rowspan="1" colspan="1">0.0347 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H56</td><td rowspan="1" colspan="1">0.8473</td><td rowspan="1" colspan="1">0.332</td><td rowspan="1" colspan="1">0.3791</td><td rowspan="1" colspan="1">0.042*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C57</td><td rowspan="1" colspan="1">0.76894 (17)</td><td rowspan="1" colspan="1">0.33646 (15)</td><td rowspan="1" colspan="1">0.32061 (11)</td><td rowspan="1" colspan="1">0.0352 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H57</td><td rowspan="1" colspan="1">0.7586</td><td rowspan="1" colspan="1">0.288</td><td rowspan="1" colspan="1">0.3195</td><td rowspan="1" colspan="1">0.042*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O58</td><td rowspan="1" colspan="1">0.88894 (12)</td><td rowspan="1" colspan="1">0.46474 (10)</td><td rowspan="1" colspan="1">0.39157 (8)</td><td rowspan="1" colspan="1">0.0427 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C59</td><td rowspan="1" colspan="1">0.9264 (2)</td><td rowspan="1" colspan="1">0.42236 (17)</td><td rowspan="1" colspan="1">0.42778 (12)</td><td rowspan="1" colspan="1">0.0490 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H59A</td><td rowspan="1" colspan="1">0.8826</td><td rowspan="1" colspan="1">0.398</td><td rowspan="1" colspan="1">0.446</td><td rowspan="1" colspan="1">0.074*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H59B</td><td rowspan="1" colspan="1">0.9589</td><td rowspan="1" colspan="1">0.4513</td><td rowspan="1" colspan="1">0.4502</td><td rowspan="1" colspan="1">0.074*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H59C</td><td rowspan="1" colspan="1">0.9634</td><td rowspan="1" colspan="1">0.3885</td><td rowspan="1" colspan="1">0.4122</td><td rowspan="1" colspan="1">0.074*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Co1</td><td rowspan="1" colspan="1">0.681248 (19)</td><td rowspan="1" colspan="1">0.223520 (17)</td><td rowspan="1" colspan="1">0.137637 (12)</td><td rowspan="1" colspan="1">0.02173 (10)</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="d1e2127"><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">0.0146 (8)</td><td rowspan="1" colspan="1">0.0290 (10)</td><td rowspan="1" colspan="1">0.0349 (10)</td><td rowspan="1" colspan="1">0.0026 (7)</td><td rowspan="1" colspan="1">0.0011 (7)</td><td rowspan="1" colspan="1">0.0048 (9)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.0135 (11)</td><td rowspan="1" colspan="1">0.0284 (14)</td><td rowspan="1" colspan="1">0.0307 (15)</td><td rowspan="1" colspan="1">−0.0016 (10)</td><td rowspan="1" colspan="1">−0.0044 (11)</td><td rowspan="1" colspan="1">0.0034 (12)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.0184 (12)</td><td rowspan="1" colspan="1">0.0315 (15)</td><td rowspan="1" colspan="1">0.0367 (16)</td><td rowspan="1" colspan="1">0.0047 (11)</td><td rowspan="1" colspan="1">0.0034 (11)</td><td rowspan="1" colspan="1">0.0022 (13)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.0265 (14)</td><td rowspan="1" colspan="1">0.0399 (17)</td><td rowspan="1" colspan="1">0.0414 (18)</td><td rowspan="1" colspan="1">0.0005 (12)</td><td rowspan="1" colspan="1">0.0133 (13)</td><td rowspan="1" colspan="1">0.0008 (14)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.0402 (16)</td><td rowspan="1" colspan="1">0.0314 (16)</td><td rowspan="1" colspan="1">0.054 (2)</td><td rowspan="1" colspan="1">−0.0045 (13)</td><td rowspan="1" colspan="1">0.0187 (15)</td><td rowspan="1" colspan="1">0.0049 (15)</td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.0326 (15)</td><td rowspan="1" colspan="1">0.0265 (15)</td><td rowspan="1" colspan="1">0.0477 (19)</td><td rowspan="1" colspan="1">0.0001 (12)</td><td rowspan="1" colspan="1">0.0101 (14)</td><td rowspan="1" colspan="1">−0.0005 (14)</td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.0179 (12)</td><td rowspan="1" colspan="1">0.0306 (15)</td><td rowspan="1" colspan="1">0.0310 (15)</td><td rowspan="1" colspan="1">−0.0011 (11)</td><td rowspan="1" colspan="1">0.0022 (11)</td><td rowspan="1" colspan="1">−0.0013 (12)</td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.0226 (13)</td><td rowspan="1" colspan="1">0.0254 (14)</td><td rowspan="1" colspan="1">0.0332 (15)</td><td rowspan="1" colspan="1">0.0014 (11)</td><td rowspan="1" colspan="1">−0.0020 (12)</td><td rowspan="1" colspan="1">−0.0021 (13)</td></tr><tr><td rowspan="1" colspan="1">N9</td><td rowspan="1" colspan="1">0.0172 (10)</td><td rowspan="1" colspan="1">0.0244 (11)</td><td rowspan="1" colspan="1">0.0268 (11)</td><td rowspan="1" colspan="1">0.0015 (9)</td><td rowspan="1" colspan="1">0.0008 (9)</td><td rowspan="1" colspan="1">0.0002 (10)</td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.0189 (12)</td><td rowspan="1" colspan="1">0.0318 (15)</td><td rowspan="1" colspan="1">0.0310 (15)</td><td rowspan="1" colspan="1">−0.0003 (10)</td><td rowspan="1" colspan="1">0.0028 (11)</td><td rowspan="1" colspan="1">−0.0022 (12)</td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.0264 (14)</td><td rowspan="1" colspan="1">0.0424 (17)</td><td rowspan="1" colspan="1">0.0353 (16)</td><td rowspan="1" colspan="1">−0.0031 (12)</td><td rowspan="1" colspan="1">−0.0030 (13)</td><td rowspan="1" colspan="1">−0.0067 (14)</td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.0276 (14)</td><td rowspan="1" colspan="1">0.0503 (19)</td><td rowspan="1" colspan="1">0.0292 (16)</td><td rowspan="1" colspan="1">0.0046 (13)</td><td rowspan="1" colspan="1">−0.0098 (12)</td><td rowspan="1" colspan="1">−0.0080 (15)</td></tr><tr><td rowspan="1" colspan="1">C13</td><td rowspan="1" colspan="1">0.054 (2)</td><td rowspan="1" colspan="1">0.053 (2)</td><td rowspan="1" colspan="1">0.042 (2)</td><td rowspan="1" colspan="1">0.0077 (16)</td><td rowspan="1" colspan="1">−0.0042 (16)</td><td rowspan="1" colspan="1">−0.0118 (17)</td></tr><tr><td rowspan="1" colspan="1">C14</td><td rowspan="1" colspan="1">0.067 (2)</td><td rowspan="1" colspan="1">0.073 (3)</td><td rowspan="1" colspan="1">0.037 (2)</td><td rowspan="1" colspan="1">0.027 (2)</td><td rowspan="1" colspan="1">0.0003 (18)</td><td rowspan="1" colspan="1">−0.0147 (19)</td></tr><tr><td rowspan="1" colspan="1">C15</td><td rowspan="1" colspan="1">0.0472 (19)</td><td rowspan="1" colspan="1">0.093 (3)</td><td rowspan="1" colspan="1">0.0257 (17)</td><td rowspan="1" colspan="1">0.0263 (19)</td><td rowspan="1" colspan="1">−0.0027 (15)</td><td rowspan="1" colspan="1">−0.0039 (19)</td></tr><tr><td rowspan="1" colspan="1">C16</td><td rowspan="1" colspan="1">0.0430 (18)</td><td rowspan="1" colspan="1">0.071 (2)</td><td rowspan="1" colspan="1">0.0354 (18)</td><td rowspan="1" colspan="1">0.0137 (16)</td><td rowspan="1" colspan="1">−0.0064 (15)</td><td rowspan="1" colspan="1">0.0054 (17)</td></tr><tr><td rowspan="1" colspan="1">C17</td><td rowspan="1" colspan="1">0.0326 (15)</td><td rowspan="1" colspan="1">0.057 (2)</td><td rowspan="1" colspan="1">0.0324 (17)</td><td rowspan="1" colspan="1">0.0089 (14)</td><td rowspan="1" colspan="1">−0.0030 (13)</td><td rowspan="1" colspan="1">−0.0045 (16)</td></tr><tr><td rowspan="1" colspan="1">O18A</td><td rowspan="1" colspan="1">0.086 (2)</td><td rowspan="1" colspan="1">0.108 (2)</td><td rowspan="1" colspan="1">0.0364 (14)</td><td rowspan="1" colspan="1">0.0288 (17)</td><td rowspan="1" colspan="1">0.0159 (13)</td><td rowspan="1" colspan="1">0.0074 (16)</td></tr><tr><td rowspan="1" colspan="1">C19A</td><td rowspan="1" colspan="1">0.054 (3)</td><td rowspan="1" colspan="1">0.126 (5)</td><td rowspan="1" colspan="1">0.055 (3)</td><td rowspan="1" colspan="1">0.021 (3)</td><td rowspan="1" colspan="1">0.015 (2)</td><td rowspan="1" colspan="1">0.033 (3)</td></tr><tr><td rowspan="1" colspan="1">O18B</td><td rowspan="1" colspan="1">0.086 (2)</td><td rowspan="1" colspan="1">0.108 (2)</td><td rowspan="1" colspan="1">0.0364 (14)</td><td rowspan="1" colspan="1">0.0288 (17)</td><td rowspan="1" colspan="1">0.0159 (13)</td><td rowspan="1" colspan="1">0.0074 (16)</td></tr><tr><td rowspan="1" colspan="1">C19B</td><td rowspan="1" colspan="1">0.054 (3)</td><td rowspan="1" colspan="1">0.126 (5)</td><td rowspan="1" colspan="1">0.055 (3)</td><td rowspan="1" colspan="1">0.021 (3)</td><td rowspan="1" colspan="1">0.015 (2)</td><td rowspan="1" colspan="1">0.033 (3)</td></tr><tr><td rowspan="1" colspan="1">O21</td><td rowspan="1" colspan="1">0.0179 (8)</td><td rowspan="1" colspan="1">0.0302 (10)</td><td rowspan="1" colspan="1">0.0258 (10)</td><td rowspan="1" colspan="1">0.0022 (7)</td><td rowspan="1" colspan="1">0.0000 (7)</td><td rowspan="1" colspan="1">0.0011 (8)</td></tr><tr><td rowspan="1" colspan="1">C22</td><td rowspan="1" colspan="1">0.0229 (13)</td><td rowspan="1" colspan="1">0.0206 (13)</td><td rowspan="1" colspan="1">0.0319 (15)</td><td rowspan="1" colspan="1">0.0028 (10)</td><td rowspan="1" colspan="1">−0.0034 (11)</td><td rowspan="1" colspan="1">−0.0016 (12)</td></tr><tr><td rowspan="1" colspan="1">C23</td><td rowspan="1" colspan="1">0.0294 (14)</td><td rowspan="1" colspan="1">0.0393 (17)</td><td rowspan="1" colspan="1">0.0387 (17)</td><td rowspan="1" colspan="1">0.0042 (12)</td><td rowspan="1" colspan="1">−0.0011 (13)</td><td rowspan="1" colspan="1">0.0094 (14)</td></tr><tr><td rowspan="1" colspan="1">C24</td><td rowspan="1" colspan="1">0.0456 (18)</td><td rowspan="1" colspan="1">0.055 (2)</td><td rowspan="1" colspan="1">0.0445 (19)</td><td rowspan="1" colspan="1">0.0074 (15)</td><td rowspan="1" colspan="1">−0.0084 (16)</td><td rowspan="1" colspan="1">0.0196 (17)</td></tr><tr><td rowspan="1" colspan="1">C25</td><td rowspan="1" colspan="1">0.0317 (16)</td><td rowspan="1" colspan="1">0.0432 (18)</td><td rowspan="1" colspan="1">0.059 (2)</td><td rowspan="1" colspan="1">0.0105 (13)</td><td rowspan="1" colspan="1">−0.0148 (15)</td><td rowspan="1" colspan="1">0.0097 (17)</td></tr><tr><td rowspan="1" colspan="1">C26</td><td rowspan="1" colspan="1">0.0206 (13)</td><td rowspan="1" colspan="1">0.0287 (15)</td><td rowspan="1" colspan="1">0.054 (2)</td><td rowspan="1" colspan="1">0.0063 (11)</td><td rowspan="1" colspan="1">−0.0051 (13)</td><td rowspan="1" colspan="1">0.0003 (14)</td></tr><tr><td rowspan="1" colspan="1">C27</td><td rowspan="1" colspan="1">0.0217 (12)</td><td rowspan="1" colspan="1">0.0166 (13)</td><td rowspan="1" colspan="1">0.0365 (16)</td><td rowspan="1" colspan="1">0.0031 (10)</td><td rowspan="1" colspan="1">−0.0026 (11)</td><td rowspan="1" colspan="1">−0.0013 (12)</td></tr><tr><td rowspan="1" colspan="1">C28</td><td rowspan="1" colspan="1">0.0175 (12)</td><td rowspan="1" colspan="1">0.0215 (14)</td><td rowspan="1" colspan="1">0.0372 (16)</td><td rowspan="1" colspan="1">−0.0007 (10)</td><td rowspan="1" colspan="1">0.0034 (11)</td><td rowspan="1" colspan="1">−0.0089 (12)</td></tr><tr><td rowspan="1" colspan="1">N29</td><td rowspan="1" colspan="1">0.0177 (10)</td><td rowspan="1" colspan="1">0.0224 (12)</td><td rowspan="1" colspan="1">0.0305 (12)</td><td rowspan="1" colspan="1">−0.0001 (8)</td><td rowspan="1" colspan="1">0.0019 (9)</td><td rowspan="1" colspan="1">−0.0012 (9)</td></tr><tr><td rowspan="1" colspan="1">C30</td><td rowspan="1" colspan="1">0.0238 (13)</td><td rowspan="1" colspan="1">0.0364 (16)</td><td rowspan="1" colspan="1">0.0325 (15)</td><td rowspan="1" colspan="1">−0.0027 (11)</td><td rowspan="1" colspan="1">0.0083 (12)</td><td rowspan="1" colspan="1">−0.0011 (13)</td></tr><tr><td rowspan="1" colspan="1">C31</td><td rowspan="1" colspan="1">0.0409 (16)</td><td rowspan="1" colspan="1">0.0329 (16)</td><td rowspan="1" colspan="1">0.051 (2)</td><td rowspan="1" colspan="1">−0.0012 (13)</td><td rowspan="1" colspan="1">0.0196 (15)</td><td rowspan="1" colspan="1">0.0023 (15)</td></tr><tr><td rowspan="1" colspan="1">C32</td><td rowspan="1" colspan="1">0.0320 (15)</td><td rowspan="1" colspan="1">0.0266 (15)</td><td rowspan="1" colspan="1">0.0427 (18)</td><td rowspan="1" colspan="1">0.0022 (12)</td><td rowspan="1" colspan="1">0.0084 (14)</td><td rowspan="1" colspan="1">0.0039 (13)</td></tr><tr><td rowspan="1" colspan="1">C33</td><td rowspan="1" colspan="1">0.0323 (16)</td><td rowspan="1" colspan="1">0.068 (2)</td><td rowspan="1" colspan="1">0.0350 (17)</td><td rowspan="1" colspan="1">−0.0059 (15)</td><td rowspan="1" colspan="1">−0.0024 (14)</td><td rowspan="1" colspan="1">0.0103 (17)</td></tr><tr><td rowspan="1" colspan="1">C34</td><td rowspan="1" colspan="1">0.0226 (14)</td><td rowspan="1" colspan="1">0.074 (2)</td><td rowspan="1" colspan="1">0.0425 (19)</td><td rowspan="1" colspan="1">−0.0036 (14)</td><td rowspan="1" colspan="1">−0.0015 (14)</td><td rowspan="1" colspan="1">0.0145 (17)</td></tr><tr><td rowspan="1" colspan="1">C35</td><td rowspan="1" colspan="1">0.0337 (15)</td><td rowspan="1" colspan="1">0.0351 (16)</td><td rowspan="1" colspan="1">0.0367 (17)</td><td rowspan="1" colspan="1">0.0058 (12)</td><td rowspan="1" colspan="1">0.0005 (13)</td><td rowspan="1" colspan="1">0.0094 (14)</td></tr><tr><td rowspan="1" colspan="1">C36</td><td rowspan="1" colspan="1">0.0376 (16)</td><td rowspan="1" colspan="1">0.055 (2)</td><td rowspan="1" colspan="1">0.052 (2)</td><td rowspan="1" colspan="1">−0.0044 (15)</td><td rowspan="1" colspan="1">−0.0138 (16)</td><td rowspan="1" colspan="1">0.0197 (17)</td></tr><tr><td rowspan="1" colspan="1">C37</td><td rowspan="1" colspan="1">0.0260 (14)</td><td rowspan="1" colspan="1">0.0466 (19)</td><td rowspan="1" colspan="1">0.066 (2)</td><td rowspan="1" colspan="1">−0.0029 (13)</td><td rowspan="1" colspan="1">−0.0045 (16)</td><td rowspan="1" colspan="1">0.0163 (17)</td></tr><tr><td rowspan="1" colspan="1">O38</td><td rowspan="1" colspan="1">0.0458 (12)</td><td rowspan="1" colspan="1">0.0626 (15)</td><td rowspan="1" colspan="1">0.0363 (12)</td><td rowspan="1" colspan="1">0.0010 (10)</td><td rowspan="1" colspan="1">0.0010 (10)</td><td rowspan="1" colspan="1">0.0187 (11)</td></tr><tr><td rowspan="1" colspan="1">C39</td><td rowspan="1" colspan="1">0.0455 (19)</td><td rowspan="1" colspan="1">0.078 (3)</td><td rowspan="1" colspan="1">0.047 (2)</td><td rowspan="1" colspan="1">0.0140 (17)</td><td rowspan="1" colspan="1">0.0183 (16)</td><td rowspan="1" colspan="1">0.0168 (19)</td></tr><tr><td rowspan="1" colspan="1">O41</td><td rowspan="1" colspan="1">0.0248 (9)</td><td rowspan="1" colspan="1">0.0327 (10)</td><td rowspan="1" colspan="1">0.0275 (10)</td><td rowspan="1" colspan="1">0.0033 (8)</td><td rowspan="1" colspan="1">−0.0005 (8)</td><td rowspan="1" colspan="1">0.0042 (9)</td></tr><tr><td rowspan="1" colspan="1">C42</td><td rowspan="1" colspan="1">0.0191 (12)</td><td rowspan="1" colspan="1">0.0336 (15)</td><td rowspan="1" colspan="1">0.0316 (15)</td><td rowspan="1" colspan="1">−0.0032 (11)</td><td rowspan="1" colspan="1">0.0043 (11)</td><td rowspan="1" colspan="1">0.0121 (13)</td></tr><tr><td rowspan="1" colspan="1">C43</td><td rowspan="1" colspan="1">0.0273 (14)</td><td rowspan="1" colspan="1">0.0494 (19)</td><td rowspan="1" colspan="1">0.0352 (16)</td><td rowspan="1" colspan="1">−0.0080 (13)</td><td rowspan="1" colspan="1">−0.0016 (12)</td><td rowspan="1" colspan="1">0.0179 (15)</td></tr><tr><td rowspan="1" colspan="1">C44</td><td rowspan="1" colspan="1">0.0251 (15)</td><td rowspan="1" colspan="1">0.067 (2)</td><td rowspan="1" colspan="1">0.049 (2)</td><td rowspan="1" colspan="1">−0.0090 (15)</td><td rowspan="1" colspan="1">−0.0084 (14)</td><td rowspan="1" colspan="1">0.0311 (19)</td></tr><tr><td rowspan="1" colspan="1">C45</td><td rowspan="1" colspan="1">0.0226 (14)</td><td rowspan="1" colspan="1">0.053 (2)</td><td rowspan="1" colspan="1">0.066 (2)</td><td rowspan="1" colspan="1">0.0043 (14)</td><td rowspan="1" colspan="1">0.0025 (15)</td><td rowspan="1" colspan="1">0.0322 (19)</td></tr><tr><td rowspan="1" colspan="1">C46</td><td rowspan="1" colspan="1">0.0255 (14)</td><td rowspan="1" colspan="1">0.0424 (18)</td><td rowspan="1" colspan="1">0.055 (2)</td><td rowspan="1" colspan="1">0.0022 (12)</td><td rowspan="1" colspan="1">0.0064 (14)</td><td rowspan="1" colspan="1">0.0216 (16)</td></tr><tr><td rowspan="1" colspan="1">C47</td><td rowspan="1" colspan="1">0.0178 (12)</td><td rowspan="1" colspan="1">0.0335 (15)</td><td rowspan="1" colspan="1">0.0399 (17)</td><td rowspan="1" colspan="1">0.0001 (11)</td><td rowspan="1" colspan="1">0.0041 (12)</td><td rowspan="1" colspan="1">0.0147 (14)</td></tr><tr><td rowspan="1" colspan="1">C48</td><td rowspan="1" colspan="1">0.0238 (13)</td><td rowspan="1" colspan="1">0.0254 (14)</td><td rowspan="1" colspan="1">0.0390 (16)</td><td rowspan="1" colspan="1">0.0025 (11)</td><td rowspan="1" colspan="1">0.0118 (12)</td><td rowspan="1" colspan="1">0.0029 (13)</td></tr><tr><td rowspan="1" colspan="1">N49</td><td rowspan="1" colspan="1">0.0184 (10)</td><td rowspan="1" colspan="1">0.0272 (12)</td><td rowspan="1" colspan="1">0.0316 (12)</td><td rowspan="1" colspan="1">−0.0012 (9)</td><td rowspan="1" colspan="1">0.0053 (9)</td><td rowspan="1" colspan="1">0.0007 (10)</td></tr><tr><td rowspan="1" colspan="1">C50</td><td rowspan="1" colspan="1">0.0212 (13)</td><td rowspan="1" colspan="1">0.0260 (14)</td><td rowspan="1" colspan="1">0.0373 (16)</td><td rowspan="1" colspan="1">−0.0021 (11)</td><td rowspan="1" colspan="1">0.0043 (12)</td><td rowspan="1" colspan="1">−0.0045 (12)</td></tr><tr><td rowspan="1" colspan="1">C51</td><td rowspan="1" colspan="1">0.0254 (13)</td><td rowspan="1" colspan="1">0.0379 (16)</td><td rowspan="1" colspan="1">0.0420 (17)</td><td rowspan="1" colspan="1">−0.0025 (12)</td><td rowspan="1" colspan="1">0.0097 (13)</td><td rowspan="1" colspan="1">−0.0077 (14)</td></tr><tr><td rowspan="1" colspan="1">C52</td><td rowspan="1" colspan="1">0.0232 (13)</td><td rowspan="1" colspan="1">0.0377 (16)</td><td rowspan="1" colspan="1">0.0328 (16)</td><td rowspan="1" colspan="1">−0.0008 (12)</td><td rowspan="1" colspan="1">0.0108 (12)</td><td rowspan="1" colspan="1">−0.0087 (13)</td></tr><tr><td rowspan="1" colspan="1">C53</td><td rowspan="1" colspan="1">0.0285 (14)</td><td rowspan="1" colspan="1">0.0356 (16)</td><td rowspan="1" colspan="1">0.0370 (17)</td><td rowspan="1" colspan="1">0.0077 (12)</td><td rowspan="1" colspan="1">−0.0008 (13)</td><td rowspan="1" colspan="1">−0.0053 (14)</td></tr><tr><td rowspan="1" colspan="1">C54</td><td rowspan="1" colspan="1">0.0342 (15)</td><td rowspan="1" colspan="1">0.0274 (15)</td><td rowspan="1" colspan="1">0.0401 (17)</td><td rowspan="1" colspan="1">0.0035 (12)</td><td rowspan="1" colspan="1">0.0008 (13)</td><td rowspan="1" colspan="1">−0.0063 (13)</td></tr><tr><td rowspan="1" colspan="1">C55</td><td rowspan="1" colspan="1">0.0295 (14)</td><td rowspan="1" colspan="1">0.0348 (16)</td><td rowspan="1" colspan="1">0.0314 (16)</td><td rowspan="1" colspan="1">0.0035 (12)</td><td rowspan="1" colspan="1">0.0037 (12)</td><td rowspan="1" colspan="1">−0.0050 (13)</td></tr><tr><td rowspan="1" colspan="1">C56</td><td rowspan="1" colspan="1">0.0381 (16)</td><td rowspan="1" colspan="1">0.0333 (16)</td><td rowspan="1" colspan="1">0.0326 (17)</td><td rowspan="1" colspan="1">0.0022 (13)</td><td rowspan="1" colspan="1">0.0074 (13)</td><td rowspan="1" colspan="1">0.0049 (13)</td></tr><tr><td rowspan="1" colspan="1">C57</td><td rowspan="1" colspan="1">0.0375 (16)</td><td rowspan="1" colspan="1">0.0280 (15)</td><td rowspan="1" colspan="1">0.0400 (17)</td><td rowspan="1" colspan="1">−0.0051 (12)</td><td rowspan="1" colspan="1">0.0142 (14)</td><td rowspan="1" colspan="1">−0.0005 (14)</td></tr><tr><td rowspan="1" colspan="1">O58</td><td rowspan="1" colspan="1">0.0476 (12)</td><td rowspan="1" colspan="1">0.0386 (12)</td><td rowspan="1" colspan="1">0.0419 (13)</td><td rowspan="1" colspan="1">0.0017 (9)</td><td rowspan="1" colspan="1">−0.0145 (10)</td><td rowspan="1" colspan="1">−0.0025 (10)</td></tr><tr><td rowspan="1" colspan="1">C59</td><td rowspan="1" colspan="1">0.0499 (19)</td><td rowspan="1" colspan="1">0.055 (2)</td><td rowspan="1" colspan="1">0.0427 (19)</td><td rowspan="1" colspan="1">0.0039 (16)</td><td rowspan="1" colspan="1">−0.0093 (16)</td><td rowspan="1" colspan="1">0.0068 (17)</td></tr><tr><td rowspan="1" colspan="1">Co1</td><td rowspan="1" colspan="1">0.01419 (16)</td><td rowspan="1" colspan="1">0.02480 (19)</td><td rowspan="1" colspan="1">0.02621 (19)</td><td rowspan="1" colspan="1">0.00120 (13)</td><td rowspan="1" colspan="1">0.00060 (14)</td><td rowspan="1" colspan="1">0.00083 (16)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, º)</title><table-wrap position="anchor" id="d1e3213"><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—C2</td><td rowspan="1" colspan="1">1.315 (3)</td><td rowspan="1" colspan="1">C30—H30A</td><td rowspan="1" colspan="1">0.99</td></tr><tr><td rowspan="1" colspan="1">O1—Co1</td><td rowspan="1" colspan="1">1.9054 (16)</td><td rowspan="1" colspan="1">C30—H30B</td><td rowspan="1" colspan="1">0.99</td></tr><tr><td rowspan="1" colspan="1">C2—C3</td><td rowspan="1" colspan="1">1.403 (3)</td><td rowspan="1" colspan="1">C31—C32</td><td rowspan="1" colspan="1">1.512 (4)</td></tr><tr><td rowspan="1" colspan="1">C2—C7</td><td rowspan="1" colspan="1">1.419 (3)</td><td rowspan="1" colspan="1">C31—H31A</td><td rowspan="1" colspan="1">0.99</td></tr><tr><td rowspan="1" colspan="1">C3—C4</td><td rowspan="1" colspan="1">1.365 (4)</td><td rowspan="1" colspan="1">C31—H31B</td><td rowspan="1" colspan="1">0.99</td></tr><tr><td rowspan="1" colspan="1">C3—H3</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C32—C33</td><td rowspan="1" colspan="1">1.373 (4)</td></tr><tr><td rowspan="1" colspan="1">C4—C5</td><td rowspan="1" colspan="1">1.396 (4)</td><td rowspan="1" colspan="1">C32—C37</td><td rowspan="1" colspan="1">1.383 (4)</td></tr><tr><td rowspan="1" colspan="1">C4—H4</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C33—C34</td><td rowspan="1" colspan="1">1.386 (4)</td></tr><tr><td rowspan="1" colspan="1">C5—C6</td><td rowspan="1" colspan="1">1.369 (4)</td><td rowspan="1" colspan="1">C33—H33</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">C5—H5</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C34—C35</td><td rowspan="1" colspan="1">1.363 (4)</td></tr><tr><td rowspan="1" colspan="1">C6—C7</td><td rowspan="1" colspan="1">1.402 (4)</td><td rowspan="1" colspan="1">C34—H34</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">C6—H6</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C35—O38</td><td rowspan="1" colspan="1">1.376 (3)</td></tr><tr><td rowspan="1" colspan="1">C7—C8</td><td rowspan="1" colspan="1">1.440 (4)</td><td rowspan="1" colspan="1">C35—C36</td><td rowspan="1" colspan="1">1.379 (4)</td></tr><tr><td rowspan="1" colspan="1">C8—N9</td><td rowspan="1" colspan="1">1.282 (3)</td><td rowspan="1" colspan="1">C36—C37</td><td rowspan="1" colspan="1">1.375 (4)</td></tr><tr><td rowspan="1" colspan="1">C8—H8</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C36—H36</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">N9—C10</td><td rowspan="1" colspan="1">1.477 (3)</td><td rowspan="1" colspan="1">C37—H37</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">N9—Co1</td><td rowspan="1" colspan="1">1.952 (2)</td><td rowspan="1" colspan="1">O38—C39</td><td rowspan="1" colspan="1">1.428 (4)</td></tr><tr><td rowspan="1" colspan="1">C10—C11</td><td rowspan="1" colspan="1">1.538 (4)</td><td rowspan="1" colspan="1">C39—H39A</td><td rowspan="1" colspan="1">0.98</td></tr><tr><td rowspan="1" colspan="1">C10—H10A</td><td rowspan="1" colspan="1">0.99</td><td rowspan="1" colspan="1">C39—H39B</td><td rowspan="1" colspan="1">0.98</td></tr><tr><td rowspan="1" colspan="1">C10—H10B</td><td rowspan="1" colspan="1">0.99</td><td rowspan="1" colspan="1">C39—H39C</td><td rowspan="1" colspan="1">0.98</td></tr><tr><td rowspan="1" colspan="1">C11—C12</td><td rowspan="1" colspan="1">1.503 (4)</td><td rowspan="1" colspan="1">O41—C42</td><td rowspan="1" colspan="1">1.311 (3)</td></tr><tr><td rowspan="1" colspan="1">C11—H11A</td><td rowspan="1" colspan="1">0.99</td><td rowspan="1" colspan="1">O41—Co1</td><td rowspan="1" colspan="1">1.8955 (18)</td></tr><tr><td rowspan="1" colspan="1">C11—H11B</td><td rowspan="1" colspan="1">0.99</td><td rowspan="1" colspan="1">C42—C47</td><td rowspan="1" colspan="1">1.409 (4)</td></tr><tr><td rowspan="1" colspan="1">C12—C17</td><td rowspan="1" colspan="1">1.384 (4)</td><td rowspan="1" colspan="1">C42—C43</td><td rowspan="1" colspan="1">1.418 (4)</td></tr><tr><td rowspan="1" colspan="1">C12—C13</td><td rowspan="1" colspan="1">1.389 (4)</td><td rowspan="1" colspan="1">C43—C44</td><td rowspan="1" colspan="1">1.386 (4)</td></tr><tr><td rowspan="1" colspan="1">C13—C14</td><td rowspan="1" colspan="1">1.389 (5)</td><td rowspan="1" colspan="1">C43—H43</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">C13—H13</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C44—C45</td><td rowspan="1" colspan="1">1.381 (5)</td></tr><tr><td rowspan="1" colspan="1">C14—C15</td><td rowspan="1" colspan="1">1.378 (5)</td><td rowspan="1" colspan="1">C44—H44</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">C14—H14</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C45—C46</td><td rowspan="1" colspan="1">1.375 (5)</td></tr><tr><td rowspan="1" colspan="1">C15—O18A</td><td rowspan="1" colspan="1">1.378 (4)</td><td rowspan="1" colspan="1">C45—H45</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">C15—C16</td><td rowspan="1" colspan="1">1.384 (5)</td><td rowspan="1" colspan="1">C46—C47</td><td rowspan="1" colspan="1">1.408 (4)</td></tr><tr><td rowspan="1" colspan="1">C16—C17</td><td rowspan="1" colspan="1">1.389 (4)</td><td rowspan="1" colspan="1">C46—H46</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">C16—H16</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C47—C48</td><td rowspan="1" colspan="1">1.436 (4)</td></tr><tr><td rowspan="1" colspan="1">C17—H17</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C48—N49</td><td rowspan="1" colspan="1">1.284 (3)</td></tr><tr><td rowspan="1" colspan="1">O18A—C19A</td><td rowspan="1" colspan="1">1.469 (6)</td><td rowspan="1" colspan="1">C48—H48</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">C19A—H19A</td><td rowspan="1" colspan="1">0.98</td><td rowspan="1" colspan="1">N49—C50</td><td rowspan="1" colspan="1">1.479 (3)</td></tr><tr><td rowspan="1" colspan="1">C19A—H19B</td><td rowspan="1" colspan="1">0.98</td><td rowspan="1" colspan="1">N49—Co1</td><td rowspan="1" colspan="1">1.944 (2)</td></tr><tr><td rowspan="1" colspan="1">C19A—H19C</td><td rowspan="1" colspan="1">0.98</td><td rowspan="1" colspan="1">C50—C51</td><td rowspan="1" colspan="1">1.525 (4)</td></tr><tr><td rowspan="1" colspan="1">C19B—H19D</td><td rowspan="1" colspan="1">0.98</td><td rowspan="1" colspan="1">C50—H50A</td><td rowspan="1" colspan="1">0.99</td></tr><tr><td rowspan="1" colspan="1">C19B—H19E</td><td rowspan="1" colspan="1">0.98</td><td rowspan="1" colspan="1">C50—H50B</td><td rowspan="1" colspan="1">0.99</td></tr><tr><td rowspan="1" colspan="1">C19B—H19F</td><td rowspan="1" colspan="1">0.98</td><td rowspan="1" colspan="1">C51—C52</td><td rowspan="1" colspan="1">1.509 (4)</td></tr><tr><td rowspan="1" colspan="1">O21—C22</td><td rowspan="1" colspan="1">1.306 (3)</td><td rowspan="1" colspan="1">C51—H51A</td><td rowspan="1" colspan="1">0.99</td></tr><tr><td rowspan="1" colspan="1">O21—Co1</td><td rowspan="1" colspan="1">1.8791 (17)</td><td rowspan="1" colspan="1">C51—H51B</td><td rowspan="1" colspan="1">0.99</td></tr><tr><td rowspan="1" colspan="1">C22—C23</td><td rowspan="1" colspan="1">1.404 (4)</td><td rowspan="1" colspan="1">C52—C57</td><td rowspan="1" colspan="1">1.381 (4)</td></tr><tr><td rowspan="1" colspan="1">C22—C27</td><td rowspan="1" colspan="1">1.414 (3)</td><td rowspan="1" colspan="1">C52—C53</td><td rowspan="1" colspan="1">1.401 (4)</td></tr><tr><td rowspan="1" colspan="1">C23—C24</td><td rowspan="1" colspan="1">1.368 (4)</td><td rowspan="1" colspan="1">C53—C54</td><td rowspan="1" colspan="1">1.374 (4)</td></tr><tr><td rowspan="1" colspan="1">C23—H23</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C53—H53</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">C24—C25</td><td rowspan="1" colspan="1">1.405 (4)</td><td rowspan="1" colspan="1">C54—C55</td><td rowspan="1" colspan="1">1.389 (4)</td></tr><tr><td rowspan="1" colspan="1">C24—H24</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C54—H54</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">C25—C26</td><td rowspan="1" colspan="1">1.364 (4)</td><td rowspan="1" colspan="1">C55—O58</td><td rowspan="1" colspan="1">1.370 (3)</td></tr><tr><td rowspan="1" colspan="1">C25—H25</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C55—C56</td><td rowspan="1" colspan="1">1.386 (4)</td></tr><tr><td rowspan="1" colspan="1">C26—C27</td><td rowspan="1" colspan="1">1.409 (4)</td><td rowspan="1" colspan="1">C56—C57</td><td rowspan="1" colspan="1">1.388 (4)</td></tr><tr><td rowspan="1" colspan="1">C26—H26</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C56—H56</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">C27—C28</td><td rowspan="1" colspan="1">1.436 (4)</td><td rowspan="1" colspan="1">C57—H57</td><td rowspan="1" colspan="1">0.95</td></tr><tr><td rowspan="1" colspan="1">C28—N29</td><td rowspan="1" colspan="1">1.287 (3)</td><td rowspan="1" colspan="1">O58—C59</td><td rowspan="1" colspan="1">1.419 (3)</td></tr><tr><td rowspan="1" colspan="1">C28—H28</td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">C59—H59A</td><td rowspan="1" colspan="1">0.98</td></tr><tr><td rowspan="1" colspan="1">N29—C30</td><td rowspan="1" colspan="1">1.482 (3)</td><td rowspan="1" colspan="1">C59—H59B</td><td rowspan="1" colspan="1">0.98</td></tr><tr><td rowspan="1" colspan="1">N29—Co1</td><td rowspan="1" colspan="1">1.9512 (19)</td><td rowspan="1" colspan="1">C59—H59C</td><td rowspan="1" colspan="1">0.98</td></tr><tr><td rowspan="1" colspan="1">C30—C31</td><td rowspan="1" colspan="1">1.518 (4)</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">C2—O1—Co1</td><td rowspan="1" colspan="1">119.05 (14)</td><td rowspan="1" colspan="1">C32—C33—C34</td><td rowspan="1" colspan="1">122.1 (3)</td></tr><tr><td rowspan="1" colspan="1">O1—C2—C3</td><td rowspan="1" colspan="1">119.9 (2)</td><td rowspan="1" colspan="1">C32—C33—H33</td><td rowspan="1" colspan="1">118.9</td></tr><tr><td rowspan="1" colspan="1">O1—C2—C7</td><td rowspan="1" colspan="1">123.1 (2)</td><td rowspan="1" colspan="1">C34—C33—H33</td><td rowspan="1" colspan="1">118.9</td></tr><tr><td rowspan="1" colspan="1">C3—C2—C7</td><td rowspan="1" colspan="1">117.0 (2)</td><td rowspan="1" colspan="1">C35—C34—C33</td><td rowspan="1" colspan="1">119.9 (3)</td></tr><tr><td rowspan="1" colspan="1">C4—C3—C2</td><td rowspan="1" colspan="1">121.7 (2)</td><td rowspan="1" colspan="1">C35—C34—H34</td><td rowspan="1" colspan="1">120.1</td></tr><tr><td rowspan="1" colspan="1">C4—C3—H3</td><td rowspan="1" colspan="1">119.1</td><td rowspan="1" colspan="1">C33—C34—H34</td><td rowspan="1" colspan="1">120.1</td></tr><tr><td rowspan="1" colspan="1">C2—C3—H3</td><td rowspan="1" colspan="1">119.1</td><td rowspan="1" colspan="1">C34—C35—O38</td><td rowspan="1" colspan="1">124.2 (2)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C5</td><td rowspan="1" colspan="1">121.2 (3)</td><td rowspan="1" colspan="1">C34—C35—C36</td><td rowspan="1" colspan="1">119.4 (3)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—H4</td><td rowspan="1" colspan="1">119.4</td><td rowspan="1" colspan="1">O38—C35—C36</td><td rowspan="1" colspan="1">116.4 (3)</td></tr><tr><td rowspan="1" colspan="1">C5—C4—H4</td><td rowspan="1" colspan="1">119.4</td><td rowspan="1" colspan="1">C37—C36—C35</td><td rowspan="1" colspan="1">119.8 (3)</td></tr><tr><td rowspan="1" colspan="1">C6—C5—C4</td><td rowspan="1" colspan="1">118.6 (3)</td><td rowspan="1" colspan="1">C37—C36—H36</td><td rowspan="1" colspan="1">120.1</td></tr><tr><td rowspan="1" colspan="1">C6—C5—H5</td><td rowspan="1" colspan="1">120.7</td><td rowspan="1" colspan="1">C35—C36—H36</td><td rowspan="1" colspan="1">120.1</td></tr><tr><td rowspan="1" colspan="1">C4—C5—H5</td><td rowspan="1" colspan="1">120.7</td><td rowspan="1" colspan="1">C36—C37—C32</td><td rowspan="1" colspan="1">122.1 (3)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—C7</td><td rowspan="1" colspan="1">121.3 (3)</td><td rowspan="1" colspan="1">C36—C37—H37</td><td rowspan="1" colspan="1">119</td></tr><tr><td rowspan="1" colspan="1">C5—C6—H6</td><td rowspan="1" colspan="1">119.4</td><td rowspan="1" colspan="1">C32—C37—H37</td><td rowspan="1" colspan="1">119</td></tr><tr><td rowspan="1" colspan="1">C7—C6—H6</td><td rowspan="1" colspan="1">119.4</td><td rowspan="1" colspan="1">C35—O38—C39</td><td rowspan="1" colspan="1">116.7 (2)</td></tr><tr><td rowspan="1" colspan="1">C6—C7—C2</td><td rowspan="1" colspan="1">120.1 (2)</td><td rowspan="1" colspan="1">O38—C39—H39A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C6—C7—C8</td><td rowspan="1" colspan="1">119.3 (2)</td><td rowspan="1" colspan="1">O38—C39—H39B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C2—C7—C8</td><td rowspan="1" colspan="1">120.4 (2)</td><td rowspan="1" colspan="1">H39A—C39—H39B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">N9—C8—C7</td><td rowspan="1" colspan="1">125.8 (2)</td><td rowspan="1" colspan="1">O38—C39—H39C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">N9—C8—H8</td><td rowspan="1" colspan="1">117.1</td><td rowspan="1" colspan="1">H39A—C39—H39C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C7—C8—H8</td><td rowspan="1" colspan="1">117.1</td><td rowspan="1" colspan="1">H39B—C39—H39C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C8—N9—C10</td><td rowspan="1" colspan="1">116.5 (2)</td><td rowspan="1" colspan="1">C42—O41—Co1</td><td rowspan="1" colspan="1">120.99 (17)</td></tr><tr><td rowspan="1" colspan="1">C8—N9—Co1</td><td rowspan="1" colspan="1">121.44 (18)</td><td rowspan="1" colspan="1">O41—C42—C47</td><td rowspan="1" colspan="1">123.5 (2)</td></tr><tr><td rowspan="1" colspan="1">C10—N9—Co1</td><td rowspan="1" colspan="1">122.01 (16)</td><td rowspan="1" colspan="1">O41—C42—C43</td><td rowspan="1" colspan="1">118.8 (3)</td></tr><tr><td rowspan="1" colspan="1">N9—C10—C11</td><td rowspan="1" colspan="1">110.96 (19)</td><td rowspan="1" colspan="1">C47—C42—C43</td><td rowspan="1" colspan="1">117.7 (2)</td></tr><tr><td rowspan="1" colspan="1">N9—C10—H10A</td><td rowspan="1" colspan="1">109.4</td><td rowspan="1" colspan="1">C44—C43—C42</td><td rowspan="1" colspan="1">120.1 (3)</td></tr><tr><td rowspan="1" colspan="1">C11—C10—H10A</td><td rowspan="1" colspan="1">109.4</td><td rowspan="1" colspan="1">C44—C43—H43</td><td rowspan="1" colspan="1">120</td></tr><tr><td rowspan="1" colspan="1">N9—C10—H10B</td><td rowspan="1" colspan="1">109.4</td><td rowspan="1" colspan="1">C42—C43—H43</td><td rowspan="1" colspan="1">120</td></tr><tr><td rowspan="1" colspan="1">C11—C10—H10B</td><td rowspan="1" colspan="1">109.4</td><td rowspan="1" colspan="1">C45—C44—C43</td><td rowspan="1" colspan="1">121.9 (3)</td></tr><tr><td rowspan="1" colspan="1">H10A—C10—H10B</td><td rowspan="1" colspan="1">108</td><td rowspan="1" colspan="1">C45—C44—H44</td><td rowspan="1" colspan="1">119</td></tr><tr><td rowspan="1" colspan="1">C12—C11—C10</td><td rowspan="1" colspan="1">112.6 (2)</td><td rowspan="1" colspan="1">C43—C44—H44</td><td rowspan="1" colspan="1">119</td></tr><tr><td rowspan="1" colspan="1">C12—C11—H11A</td><td rowspan="1" colspan="1">109.1</td><td rowspan="1" colspan="1">C46—C45—C44</td><td rowspan="1" colspan="1">119.1 (3)</td></tr><tr><td rowspan="1" colspan="1">C10—C11—H11A</td><td rowspan="1" colspan="1">109.1</td><td rowspan="1" colspan="1">C46—C45—H45</td><td rowspan="1" colspan="1">120.5</td></tr><tr><td rowspan="1" colspan="1">C12—C11—H11B</td><td rowspan="1" colspan="1">109.1</td><td rowspan="1" colspan="1">C44—C45—H45</td><td rowspan="1" colspan="1">120.5</td></tr><tr><td rowspan="1" colspan="1">C10—C11—H11B</td><td rowspan="1" colspan="1">109.1</td><td rowspan="1" colspan="1">C45—C46—C47</td><td rowspan="1" colspan="1">120.8 (3)</td></tr><tr><td rowspan="1" colspan="1">H11A—C11—H11B</td><td rowspan="1" colspan="1">107.8</td><td rowspan="1" colspan="1">C45—C46—H46</td><td rowspan="1" colspan="1">119.6</td></tr><tr><td rowspan="1" colspan="1">C17—C12—C13</td><td rowspan="1" colspan="1">117.2 (3)</td><td rowspan="1" colspan="1">C47—C46—H46</td><td rowspan="1" colspan="1">119.6</td></tr><tr><td rowspan="1" colspan="1">C17—C12—C11</td><td rowspan="1" colspan="1">120.2 (3)</td><td rowspan="1" colspan="1">C46—C47—C42</td><td rowspan="1" colspan="1">120.5 (3)</td></tr><tr><td rowspan="1" colspan="1">C13—C12—C11</td><td rowspan="1" colspan="1">122.5 (3)</td><td rowspan="1" colspan="1">C46—C47—C48</td><td rowspan="1" colspan="1">118.4 (3)</td></tr><tr><td rowspan="1" colspan="1">C14—C13—C12</td><td rowspan="1" colspan="1">121.1 (3)</td><td rowspan="1" colspan="1">C42—C47—C48</td><td rowspan="1" colspan="1">121.0 (2)</td></tr><tr><td rowspan="1" colspan="1">C14—C13—H13</td><td rowspan="1" colspan="1">119.5</td><td rowspan="1" colspan="1">N49—C48—C47</td><td rowspan="1" colspan="1">126.1 (2)</td></tr><tr><td rowspan="1" colspan="1">C12—C13—H13</td><td rowspan="1" colspan="1">119.5</td><td rowspan="1" colspan="1">N49—C48—H48</td><td rowspan="1" colspan="1">116.9</td></tr><tr><td rowspan="1" colspan="1">C15—C14—C13</td><td rowspan="1" colspan="1">120.3 (3)</td><td rowspan="1" colspan="1">C47—C48—H48</td><td rowspan="1" colspan="1">116.9</td></tr><tr><td rowspan="1" colspan="1">C15—C14—H14</td><td rowspan="1" colspan="1">119.8</td><td rowspan="1" colspan="1">C48—N49—C50</td><td rowspan="1" colspan="1">117.2 (2)</td></tr><tr><td rowspan="1" colspan="1">C13—C14—H14</td><td rowspan="1" colspan="1">119.8</td><td rowspan="1" colspan="1">C48—N49—Co1</td><td rowspan="1" colspan="1">121.58 (19)</td></tr><tr><td rowspan="1" colspan="1">C14—C15—O18A</td><td rowspan="1" colspan="1">117.7 (3)</td><td rowspan="1" colspan="1">C50—N49—Co1</td><td rowspan="1" colspan="1">121.15 (16)</td></tr><tr><td rowspan="1" colspan="1">C14—C15—C16</td><td rowspan="1" colspan="1">119.9 (3)</td><td rowspan="1" colspan="1">N49—C50—C51</td><td rowspan="1" colspan="1">113.20 (19)</td></tr><tr><td rowspan="1" colspan="1">O18A—C15—C16</td><td rowspan="1" colspan="1">122.3 (4)</td><td rowspan="1" colspan="1">N49—C50—H50A</td><td rowspan="1" colspan="1">108.9</td></tr><tr><td rowspan="1" colspan="1">C15—C16—C17</td><td rowspan="1" colspan="1">118.7 (3)</td><td rowspan="1" colspan="1">C51—C50—H50A</td><td rowspan="1" colspan="1">108.9</td></tr><tr><td rowspan="1" colspan="1">C15—C16—H16</td><td rowspan="1" colspan="1">120.6</td><td rowspan="1" colspan="1">N49—C50—H50B</td><td rowspan="1" colspan="1">108.9</td></tr><tr><td rowspan="1" colspan="1">C17—C16—H16</td><td rowspan="1" colspan="1">120.6</td><td rowspan="1" colspan="1">C51—C50—H50B</td><td rowspan="1" colspan="1">108.9</td></tr><tr><td rowspan="1" colspan="1">C12—C17—C16</td><td rowspan="1" colspan="1">122.7 (3)</td><td rowspan="1" colspan="1">H50A—C50—H50B</td><td rowspan="1" colspan="1">107.8</td></tr><tr><td rowspan="1" colspan="1">C12—C17—H17</td><td rowspan="1" colspan="1">118.7</td><td rowspan="1" colspan="1">C52—C51—C50</td><td rowspan="1" colspan="1">110.4 (2)</td></tr><tr><td rowspan="1" colspan="1">C16—C17—H17</td><td rowspan="1" colspan="1">118.7</td><td rowspan="1" colspan="1">C52—C51—H51A</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">C15—O18A—C19A</td><td rowspan="1" colspan="1">119.8 (3)</td><td rowspan="1" colspan="1">C50—C51—H51A</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">H19D—C19B—H19E</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">C52—C51—H51B</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">H19D—C19B—H19F</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">C50—C51—H51B</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">H19E—C19B—H19F</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">H51A—C51—H51B</td><td rowspan="1" colspan="1">108.1</td></tr><tr><td rowspan="1" colspan="1">C22—O21—Co1</td><td rowspan="1" colspan="1">127.15 (16)</td><td rowspan="1" colspan="1">C57—C52—C53</td><td rowspan="1" colspan="1">116.9 (3)</td></tr><tr><td rowspan="1" colspan="1">O21—C22—C23</td><td rowspan="1" colspan="1">118.0 (2)</td><td rowspan="1" colspan="1">C57—C52—C51</td><td rowspan="1" colspan="1">122.2 (3)</td></tr><tr><td rowspan="1" colspan="1">O21—C22—C27</td><td rowspan="1" colspan="1">123.7 (2)</td><td rowspan="1" colspan="1">C53—C52—C51</td><td rowspan="1" colspan="1">120.8 (3)</td></tr><tr><td rowspan="1" colspan="1">C23—C22—C27</td><td rowspan="1" colspan="1">118.2 (2)</td><td rowspan="1" colspan="1">C54—C53—C52</td><td rowspan="1" colspan="1">121.9 (3)</td></tr><tr><td rowspan="1" colspan="1">C24—C23—C22</td><td rowspan="1" colspan="1">121.2 (3)</td><td rowspan="1" colspan="1">C54—C53—H53</td><td rowspan="1" colspan="1">119</td></tr><tr><td rowspan="1" colspan="1">C24—C23—H23</td><td rowspan="1" colspan="1">119.4</td><td rowspan="1" colspan="1">C52—C53—H53</td><td rowspan="1" colspan="1">119</td></tr><tr><td rowspan="1" colspan="1">C22—C23—H23</td><td rowspan="1" colspan="1">119.4</td><td rowspan="1" colspan="1">C53—C54—C55</td><td rowspan="1" colspan="1">120.0 (3)</td></tr><tr><td rowspan="1" colspan="1">C23—C24—C25</td><td rowspan="1" colspan="1">120.7 (3)</td><td rowspan="1" colspan="1">C53—C54—H54</td><td rowspan="1" colspan="1">120</td></tr><tr><td rowspan="1" colspan="1">C23—C24—H24</td><td rowspan="1" colspan="1">119.7</td><td rowspan="1" colspan="1">C55—C54—H54</td><td rowspan="1" colspan="1">120</td></tr><tr><td rowspan="1" colspan="1">C25—C24—H24</td><td rowspan="1" colspan="1">119.7</td><td rowspan="1" colspan="1">O58—C55—C56</td><td rowspan="1" colspan="1">125.1 (3)</td></tr><tr><td rowspan="1" colspan="1">C26—C25—C24</td><td rowspan="1" colspan="1">119.2 (3)</td><td rowspan="1" colspan="1">O58—C55—C54</td><td rowspan="1" colspan="1">115.5 (2)</td></tr><tr><td rowspan="1" colspan="1">C26—C25—H25</td><td rowspan="1" colspan="1">120.4</td><td rowspan="1" colspan="1">C56—C55—C54</td><td rowspan="1" colspan="1">119.4 (3)</td></tr><tr><td rowspan="1" colspan="1">C24—C25—H25</td><td rowspan="1" colspan="1">120.4</td><td rowspan="1" colspan="1">C55—C56—C57</td><td rowspan="1" colspan="1">119.7 (3)</td></tr><tr><td rowspan="1" colspan="1">C25—C26—C27</td><td rowspan="1" colspan="1">121.4 (3)</td><td rowspan="1" colspan="1">C55—C56—H56</td><td rowspan="1" colspan="1">120.2</td></tr><tr><td rowspan="1" colspan="1">C25—C26—H26</td><td rowspan="1" colspan="1">119.3</td><td rowspan="1" colspan="1">C57—C56—H56</td><td rowspan="1" colspan="1">120.2</td></tr><tr><td rowspan="1" colspan="1">C27—C26—H26</td><td rowspan="1" colspan="1">119.3</td><td rowspan="1" colspan="1">C52—C57—C56</td><td rowspan="1" colspan="1">122.1 (3)</td></tr><tr><td rowspan="1" colspan="1">C26—C27—C22</td><td rowspan="1" colspan="1">119.2 (3)</td><td rowspan="1" colspan="1">C52—C57—H57</td><td rowspan="1" colspan="1">118.9</td></tr><tr><td rowspan="1" colspan="1">C26—C27—C28</td><td rowspan="1" colspan="1">118.4 (2)</td><td rowspan="1" colspan="1">C56—C57—H57</td><td rowspan="1" colspan="1">118.9</td></tr><tr><td rowspan="1" colspan="1">C22—C27—C28</td><td rowspan="1" colspan="1">122.2 (2)</td><td rowspan="1" colspan="1">C55—O58—C59</td><td rowspan="1" colspan="1">117.4 (2)</td></tr><tr><td rowspan="1" colspan="1">N29—C28—C27</td><td rowspan="1" colspan="1">127.0 (2)</td><td rowspan="1" colspan="1">O58—C59—H59A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">N29—C28—H28</td><td rowspan="1" colspan="1">116.5</td><td rowspan="1" colspan="1">O58—C59—H59B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C27—C28—H28</td><td rowspan="1" colspan="1">116.5</td><td rowspan="1" colspan="1">H59A—C59—H59B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C28—N29—C30</td><td rowspan="1" colspan="1">115.5 (2)</td><td rowspan="1" colspan="1">O58—C59—H59C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C28—N29—Co1</td><td rowspan="1" colspan="1">123.24 (18)</td><td rowspan="1" colspan="1">H59A—C59—H59C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C30—N29—Co1</td><td rowspan="1" colspan="1">121.19 (16)</td><td rowspan="1" colspan="1">H59B—C59—H59C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">N29—C30—C31</td><td rowspan="1" colspan="1">114.6 (2)</td><td rowspan="1" colspan="1">O21—Co1—O41</td><td rowspan="1" colspan="1">174.44 (7)</td></tr><tr><td rowspan="1" colspan="1">N29—C30—H30A</td><td rowspan="1" colspan="1">108.6</td><td rowspan="1" colspan="1">O21—Co1—O1</td><td rowspan="1" colspan="1">84.66 (7)</td></tr><tr><td rowspan="1" colspan="1">C31—C30—H30A</td><td rowspan="1" colspan="1">108.6</td><td rowspan="1" colspan="1">O41—Co1—O1</td><td rowspan="1" colspan="1">89.92 (7)</td></tr><tr><td rowspan="1" colspan="1">N29—C30—H30B</td><td rowspan="1" colspan="1">108.6</td><td rowspan="1" colspan="1">O21—Co1—N49</td><td rowspan="1" colspan="1">89.84 (8)</td></tr><tr><td rowspan="1" colspan="1">C31—C30—H30B</td><td rowspan="1" colspan="1">108.6</td><td rowspan="1" colspan="1">O41—Co1—N49</td><td rowspan="1" colspan="1">91.18 (9)</td></tr><tr><td rowspan="1" colspan="1">H30A—C30—H30B</td><td rowspan="1" colspan="1">107.6</td><td rowspan="1" colspan="1">O1—Co1—N49</td><td rowspan="1" colspan="1">87.69 (8)</td></tr><tr><td rowspan="1" colspan="1">C32—C31—C30</td><td rowspan="1" colspan="1">108.3 (2)</td><td rowspan="1" colspan="1">O21—Co1—N29</td><td rowspan="1" colspan="1">93.49 (8)</td></tr><tr><td rowspan="1" colspan="1">C32—C31—H31A</td><td rowspan="1" colspan="1">110</td><td rowspan="1" colspan="1">O41—Co1—N29</td><td rowspan="1" colspan="1">91.96 (8)</td></tr><tr><td rowspan="1" colspan="1">C30—C31—H31A</td><td rowspan="1" colspan="1">110</td><td rowspan="1" colspan="1">O1—Co1—N29</td><td rowspan="1" colspan="1">177.69 (9)</td></tr><tr><td rowspan="1" colspan="1">C32—C31—H31B</td><td rowspan="1" colspan="1">110</td><td rowspan="1" colspan="1">N49—Co1—N29</td><td rowspan="1" colspan="1">90.93 (8)</td></tr><tr><td rowspan="1" colspan="1">C30—C31—H31B</td><td rowspan="1" colspan="1">110</td><td rowspan="1" colspan="1">O21—Co1—N9</td><td rowspan="1" colspan="1">90.58 (8)</td></tr><tr><td rowspan="1" colspan="1">H31A—C31—H31B</td><td rowspan="1" colspan="1">108.4</td><td rowspan="1" colspan="1">O41—Co1—N9</td><td rowspan="1" colspan="1">88.22 (8)</td></tr><tr><td rowspan="1" colspan="1">C33—C32—C37</td><td rowspan="1" colspan="1">116.7 (3)</td><td rowspan="1" colspan="1">O1—Co1—N9</td><td rowspan="1" colspan="1">90.43 (8)</td></tr><tr><td rowspan="1" colspan="1">C33—C32—C31</td><td rowspan="1" colspan="1">121.1 (3)</td><td rowspan="1" colspan="1">N49—Co1—N9</td><td rowspan="1" colspan="1">178.02 (8)</td></tr><tr><td rowspan="1" colspan="1">C37—C32—C31</td><td rowspan="1" colspan="1">122.1 (3)</td><td rowspan="1" colspan="1">N29—Co1—N9</td><td rowspan="1" colspan="1">90.98 (8)</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">Co1—O1—C2—C3</td><td rowspan="1" colspan="1">144.48 (19)</td><td rowspan="1" colspan="1">Co1—O41—C42—C43</td><td rowspan="1" colspan="1">−150.49 (18)</td></tr><tr><td rowspan="1" colspan="1">Co1—O1—C2—C7</td><td rowspan="1" colspan="1">−37.7 (3)</td><td rowspan="1" colspan="1">O41—C42—C43—C44</td><td rowspan="1" colspan="1">−178.8 (2)</td></tr><tr><td rowspan="1" colspan="1">O1—C2—C3—C4</td><td rowspan="1" colspan="1">178.6 (2)</td><td rowspan="1" colspan="1">C47—C42—C43—C44</td><td rowspan="1" colspan="1">−1.7 (4)</td></tr><tr><td rowspan="1" colspan="1">C7—C2—C3—C4</td><td rowspan="1" colspan="1">0.7 (4)</td><td rowspan="1" colspan="1">C42—C43—C44—C45</td><td rowspan="1" colspan="1">1.7 (4)</td></tr><tr><td rowspan="1" colspan="1">C2—C3—C4—C5</td><td rowspan="1" colspan="1">−0.4 (4)</td><td rowspan="1" colspan="1">C43—C44—C45—C46</td><td rowspan="1" colspan="1">−0.3 (4)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C5—C6</td><td rowspan="1" colspan="1">−0.7 (5)</td><td rowspan="1" colspan="1">C44—C45—C46—C47</td><td rowspan="1" colspan="1">−1.0 (4)</td></tr><tr><td rowspan="1" colspan="1">C4—C5—C6—C7</td><td rowspan="1" colspan="1">1.4 (5)</td><td rowspan="1" colspan="1">C45—C46—C47—C42</td><td rowspan="1" colspan="1">1.0 (4)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—C7—C2</td><td rowspan="1" colspan="1">−1.2 (4)</td><td rowspan="1" colspan="1">C45—C46—C47—C48</td><td rowspan="1" colspan="1">176.5 (2)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—C7—C8</td><td rowspan="1" colspan="1">−177.9 (3)</td><td rowspan="1" colspan="1">O41—C42—C47—C46</td><td rowspan="1" colspan="1">177.3 (2)</td></tr><tr><td rowspan="1" colspan="1">O1—C2—C7—C6</td><td rowspan="1" colspan="1">−177.8 (2)</td><td rowspan="1" colspan="1">C43—C42—C47—C46</td><td rowspan="1" colspan="1">0.4 (4)</td></tr><tr><td rowspan="1" colspan="1">C3—C2—C7—C6</td><td rowspan="1" colspan="1">0.1 (4)</td><td rowspan="1" colspan="1">O41—C42—C47—C48</td><td rowspan="1" colspan="1">1.9 (4)</td></tr><tr><td rowspan="1" colspan="1">O1—C2—C7—C8</td><td rowspan="1" colspan="1">−1.1 (4)</td><td rowspan="1" colspan="1">C43—C42—C47—C48</td><td rowspan="1" colspan="1">−175.0 (2)</td></tr><tr><td rowspan="1" colspan="1">C3—C2—C7—C8</td><td rowspan="1" colspan="1">176.8 (2)</td><td rowspan="1" colspan="1">C46—C47—C48—N49</td><td rowspan="1" colspan="1">169.4 (2)</td></tr><tr><td rowspan="1" colspan="1">C6—C7—C8—N9</td><td rowspan="1" colspan="1">−164.7 (3)</td><td rowspan="1" colspan="1">C42—C47—C48—N49</td><td rowspan="1" colspan="1">−15.1 (4)</td></tr><tr><td rowspan="1" colspan="1">C2—C7—C8—N9</td><td rowspan="1" colspan="1">18.5 (4)</td><td rowspan="1" colspan="1">C47—C48—N49—C50</td><td rowspan="1" colspan="1">173.8 (2)</td></tr><tr><td rowspan="1" colspan="1">C7—C8—N9—C10</td><td rowspan="1" colspan="1">−170.3 (2)</td><td rowspan="1" colspan="1">C47—C48—N49—Co1</td><td rowspan="1" colspan="1">−8.2 (4)</td></tr><tr><td rowspan="1" colspan="1">C7—C8—N9—Co1</td><td rowspan="1" colspan="1">6.1 (4)</td><td rowspan="1" colspan="1">C48—N49—C50—C51</td><td rowspan="1" colspan="1">78.8 (3)</td></tr><tr><td rowspan="1" colspan="1">C8—N9—C10—C11</td><td rowspan="1" colspan="1">78.4 (3)</td><td rowspan="1" colspan="1">Co1—N49—C50—C51</td><td rowspan="1" colspan="1">−99.2 (2)</td></tr><tr><td rowspan="1" colspan="1">Co1—N9—C10—C11</td><td rowspan="1" colspan="1">−98.0 (2)</td><td rowspan="1" colspan="1">N49—C50—C51—C52</td><td rowspan="1" colspan="1">−179.7 (2)</td></tr><tr><td rowspan="1" colspan="1">N9—C10—C11—C12</td><td rowspan="1" colspan="1">155.6 (2)</td><td rowspan="1" colspan="1">C50—C51—C52—C57</td><td rowspan="1" colspan="1">−100.5 (3)</td></tr><tr><td rowspan="1" colspan="1">C10—C11—C12—C17</td><td rowspan="1" colspan="1">−89.9 (3)</td><td rowspan="1" colspan="1">C50—C51—C52—C53</td><td rowspan="1" colspan="1">75.1 (3)</td></tr><tr><td rowspan="1" colspan="1">C10—C11—C12—C13</td><td rowspan="1" colspan="1">87.2 (3)</td><td rowspan="1" colspan="1">C57—C52—C53—C54</td><td rowspan="1" colspan="1">−1.2 (4)</td></tr><tr><td rowspan="1" colspan="1">C17—C12—C13—C14</td><td rowspan="1" colspan="1">1.5 (4)</td><td rowspan="1" colspan="1">C51—C52—C53—C54</td><td rowspan="1" colspan="1">−177.1 (2)</td></tr><tr><td rowspan="1" colspan="1">C11—C12—C13—C14</td><td rowspan="1" colspan="1">−175.7 (3)</td><td rowspan="1" colspan="1">C52—C53—C54—C55</td><td rowspan="1" colspan="1">−0.3 (4)</td></tr><tr><td rowspan="1" colspan="1">C12—C13—C14—C15</td><td rowspan="1" colspan="1">−0.6 (5)</td><td rowspan="1" colspan="1">C53—C54—C55—O58</td><td rowspan="1" colspan="1">−178.4 (2)</td></tr><tr><td rowspan="1" colspan="1">C13—C14—C15—O18A</td><td rowspan="1" colspan="1">177.7 (3)</td><td rowspan="1" colspan="1">C53—C54—C55—C56</td><td rowspan="1" colspan="1">1.4 (4)</td></tr><tr><td rowspan="1" colspan="1">C13—C14—C15—C16</td><td rowspan="1" colspan="1">−0.2 (5)</td><td rowspan="1" colspan="1">O58—C55—C56—C57</td><td rowspan="1" colspan="1">178.9 (2)</td></tr><tr><td rowspan="1" colspan="1">C14—C15—C16—C17</td><td rowspan="1" colspan="1">0.2 (5)</td><td rowspan="1" colspan="1">C54—C55—C56—C57</td><td rowspan="1" colspan="1">−0.9 (4)</td></tr><tr><td rowspan="1" colspan="1">O18A—C15—C16—C17</td><td rowspan="1" colspan="1">−177.6 (3)</td><td rowspan="1" colspan="1">C53—C52—C57—C56</td><td rowspan="1" colspan="1">1.7 (4)</td></tr><tr><td rowspan="1" colspan="1">C13—C12—C17—C16</td><td rowspan="1" colspan="1">−1.5 (4)</td><td rowspan="1" colspan="1">C51—C52—C57—C56</td><td rowspan="1" colspan="1">177.5 (2)</td></tr><tr><td rowspan="1" colspan="1">C11—C12—C17—C16</td><td rowspan="1" colspan="1">175.7 (3)</td><td rowspan="1" colspan="1">C55—C56—C57—C52</td><td rowspan="1" colspan="1">−0.7 (4)</td></tr><tr><td rowspan="1" colspan="1">C15—C16—C17—C12</td><td rowspan="1" colspan="1">0.7 (5)</td><td rowspan="1" colspan="1">C56—C55—O58—C59</td><td rowspan="1" colspan="1">−0.7 (4)</td></tr><tr><td rowspan="1" colspan="1">C14—C15—O18A—C19A</td><td rowspan="1" colspan="1">−165.3 (4)</td><td rowspan="1" colspan="1">C54—C55—O58—C59</td><td rowspan="1" colspan="1">179.1 (3)</td></tr><tr><td rowspan="1" colspan="1">C16—C15—O18A—C19A</td><td rowspan="1" colspan="1">12.6 (5)</td><td rowspan="1" colspan="1">C22—O21—Co1—O1</td><td rowspan="1" colspan="1">161.3 (2)</td></tr><tr><td rowspan="1" colspan="1">Co1—O21—C22—C23</td><td rowspan="1" colspan="1">−166.89 (19)</td><td rowspan="1" colspan="1">C22—O21—Co1—N49</td><td rowspan="1" colspan="1">−111.0 (2)</td></tr><tr><td rowspan="1" colspan="1">Co1—O21—C22—C27</td><td rowspan="1" colspan="1">15.6 (3)</td><td rowspan="1" colspan="1">C22—O21—Co1—N29</td><td rowspan="1" colspan="1">−20.1 (2)</td></tr><tr><td rowspan="1" colspan="1">O21—C22—C23—C24</td><td rowspan="1" colspan="1">−175.2 (3)</td><td rowspan="1" colspan="1">C22—O21—Co1—N9</td><td rowspan="1" colspan="1">70.9 (2)</td></tr><tr><td rowspan="1" colspan="1">C27—C22—C23—C24</td><td rowspan="1" colspan="1">2.5 (4)</td><td rowspan="1" colspan="1">C42—O41—Co1—O1</td><td rowspan="1" colspan="1">45.27 (19)</td></tr><tr><td rowspan="1" colspan="1">C22—C23—C24—C25</td><td rowspan="1" colspan="1">−0.7 (5)</td><td rowspan="1" colspan="1">C42—O41—Co1—N49</td><td rowspan="1" colspan="1">−42.42 (19)</td></tr><tr><td rowspan="1" colspan="1">C23—C24—C25—C26</td><td rowspan="1" colspan="1">−1.2 (5)</td><td rowspan="1" colspan="1">C42—O41—Co1—N29</td><td rowspan="1" colspan="1">−133.39 (19)</td></tr><tr><td rowspan="1" colspan="1">C24—C25—C26—C27</td><td rowspan="1" colspan="1">1.3 (5)</td><td rowspan="1" colspan="1">C42—O41—Co1—N9</td><td rowspan="1" colspan="1">135.70 (19)</td></tr><tr><td rowspan="1" colspan="1">C25—C26—C27—C22</td><td rowspan="1" colspan="1">0.5 (4)</td><td rowspan="1" colspan="1">C2—O1—Co1—O21</td><td rowspan="1" colspan="1">−43.33 (18)</td></tr><tr><td rowspan="1" colspan="1">C25—C26—C27—C28</td><td rowspan="1" colspan="1">175.1 (3)</td><td rowspan="1" colspan="1">C2—O1—Co1—O41</td><td rowspan="1" colspan="1">135.43 (18)</td></tr><tr><td rowspan="1" colspan="1">O21—C22—C27—C26</td><td rowspan="1" colspan="1">175.1 (2)</td><td rowspan="1" colspan="1">C2—O1—Co1—N49</td><td rowspan="1" colspan="1">−133.39 (19)</td></tr><tr><td rowspan="1" colspan="1">C23—C22—C27—C26</td><td rowspan="1" colspan="1">−2.3 (4)</td><td rowspan="1" colspan="1">C2—O1—Co1—N9</td><td rowspan="1" colspan="1">47.21 (19)</td></tr><tr><td rowspan="1" colspan="1">O21—C22—C27—C28</td><td rowspan="1" colspan="1">0.7 (4)</td><td rowspan="1" colspan="1">C48—N49—Co1—O21</td><td rowspan="1" colspan="1">−144.0 (2)</td></tr><tr><td rowspan="1" colspan="1">C23—C22—C27—C28</td><td rowspan="1" colspan="1">−176.8 (2)</td><td rowspan="1" colspan="1">C50—N49—Co1—O21</td><td rowspan="1" colspan="1">33.84 (18)</td></tr><tr><td rowspan="1" colspan="1">C26—C27—C28—N29</td><td rowspan="1" colspan="1">179.3 (2)</td><td rowspan="1" colspan="1">C48—N49—Co1—O41</td><td rowspan="1" colspan="1">30.5 (2)</td></tr><tr><td rowspan="1" colspan="1">C22—C27—C28—N29</td><td rowspan="1" colspan="1">−6.2 (4)</td><td rowspan="1" colspan="1">C50—N49—Co1—O41</td><td rowspan="1" colspan="1">−151.62 (18)</td></tr><tr><td rowspan="1" colspan="1">C27—C28—N29—C30</td><td rowspan="1" colspan="1">179.3 (2)</td><td rowspan="1" colspan="1">C48—N49—Co1—O1</td><td rowspan="1" colspan="1">−59.4 (2)</td></tr><tr><td rowspan="1" colspan="1">C27—C28—N29—Co1</td><td rowspan="1" colspan="1">−4.6 (4)</td><td rowspan="1" colspan="1">C50—N49—Co1—O1</td><td rowspan="1" colspan="1">118.51 (18)</td></tr><tr><td rowspan="1" colspan="1">C28—N29—C30—C31</td><td rowspan="1" colspan="1">−104.9 (3)</td><td rowspan="1" colspan="1">C48—N49—Co1—N29</td><td rowspan="1" colspan="1">122.5 (2)</td></tr><tr><td rowspan="1" colspan="1">Co1—N29—C30—C31</td><td rowspan="1" colspan="1">78.9 (3)</td><td rowspan="1" colspan="1">C50—N49—Co1—N29</td><td rowspan="1" colspan="1">−59.64 (18)</td></tr><tr><td rowspan="1" colspan="1">N29—C30—C31—C32</td><td rowspan="1" colspan="1">175.5 (2)</td><td rowspan="1" colspan="1">C28—N29—Co1—O21</td><td rowspan="1" colspan="1">14.3 (2)</td></tr><tr><td rowspan="1" colspan="1">C30—C31—C32—C33</td><td rowspan="1" colspan="1">−90.8 (3)</td><td rowspan="1" colspan="1">C30—N29—Co1—O21</td><td rowspan="1" colspan="1">−169.75 (18)</td></tr><tr><td rowspan="1" colspan="1">C30—C31—C32—C37</td><td rowspan="1" colspan="1">84.2 (3)</td><td rowspan="1" colspan="1">C28—N29—Co1—O41</td><td rowspan="1" colspan="1">−164.6 (2)</td></tr><tr><td rowspan="1" colspan="1">C37—C32—C33—C34</td><td rowspan="1" colspan="1">1.4 (5)</td><td rowspan="1" colspan="1">C30—N29—Co1—O41</td><td rowspan="1" colspan="1">11.36 (18)</td></tr><tr><td rowspan="1" colspan="1">C31—C32—C33—C34</td><td rowspan="1" colspan="1">176.7 (3)</td><td rowspan="1" colspan="1">C28—N29—Co1—N49</td><td rowspan="1" colspan="1">104.2 (2)</td></tr><tr><td rowspan="1" colspan="1">C32—C33—C34—C35</td><td rowspan="1" colspan="1">−0.9 (5)</td><td rowspan="1" colspan="1">C30—N29—Co1—N49</td><td rowspan="1" colspan="1">−79.86 (19)</td></tr><tr><td rowspan="1" colspan="1">C33—C34—C35—O38</td><td rowspan="1" colspan="1">179.5 (3)</td><td rowspan="1" colspan="1">C28—N29—Co1—N9</td><td rowspan="1" colspan="1">−76.3 (2)</td></tr><tr><td rowspan="1" colspan="1">C33—C34—C35—C36</td><td rowspan="1" colspan="1">−0.4 (5)</td><td rowspan="1" colspan="1">C30—N29—Co1—N9</td><td rowspan="1" colspan="1">99.61 (19)</td></tr><tr><td rowspan="1" colspan="1">C34—C35—C36—C37</td><td rowspan="1" colspan="1">1.0 (5)</td><td rowspan="1" colspan="1">C8—N9—Co1—O21</td><td rowspan="1" colspan="1">52.5 (2)</td></tr><tr><td rowspan="1" colspan="1">O38—C35—C36—C37</td><td rowspan="1" colspan="1">−178.9 (3)</td><td rowspan="1" colspan="1">C10—N9—Co1—O21</td><td rowspan="1" colspan="1">−131.27 (18)</td></tr><tr><td rowspan="1" colspan="1">C35—C36—C37—C32</td><td rowspan="1" colspan="1">−0.5 (5)</td><td rowspan="1" colspan="1">C8—N9—Co1—O41</td><td rowspan="1" colspan="1">−122.1 (2)</td></tr><tr><td rowspan="1" colspan="1">C33—C32—C37—C36</td><td rowspan="1" colspan="1">−0.7 (5)</td><td rowspan="1" colspan="1">C10—N9—Co1—O41</td><td rowspan="1" colspan="1">54.16 (18)</td></tr><tr><td rowspan="1" colspan="1">C31—C32—C37—C36</td><td rowspan="1" colspan="1">−175.9 (3)</td><td rowspan="1" colspan="1">C8—N9—Co1—O1</td><td rowspan="1" colspan="1">−32.2 (2)</td></tr><tr><td rowspan="1" colspan="1">C34—C35—O38—C39</td><td rowspan="1" colspan="1">0.3 (4)</td><td rowspan="1" colspan="1">C10—N9—Co1—O1</td><td rowspan="1" colspan="1">144.07 (18)</td></tr><tr><td rowspan="1" colspan="1">C36—C35—O38—C39</td><td rowspan="1" colspan="1">−179.8 (3)</td><td rowspan="1" colspan="1">C8—N9—Co1—N29</td><td rowspan="1" colspan="1">146.0 (2)</td></tr><tr><td rowspan="1" colspan="1">Co1—O41—C42—C47</td><td rowspan="1" colspan="1">32.7 (3)</td><td rowspan="1" colspan="1">C10—N9—Co1—N29</td><td rowspan="1" colspan="1">−37.77 (18)</td></tr></table></table-wrap></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, º)</title><p>Cg1 and Cg2 are the centroids of the C52–C57
and C42–C47 rings, respectively.</p><table-wrap position="anchor" id="d1e5445"><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">C4—H4···<italic>Cg</italic>1<sup>i</sup></td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">2.56</td><td rowspan="1" colspan="1">3.475 (3)</td><td rowspan="1" colspan="1">162</td></tr><tr><td rowspan="1" colspan="1">C30—H30<italic>B</italic>···<italic>Cg</italic>2<sup>ii</sup></td><td rowspan="1" colspan="1">0.99</td><td rowspan="1" colspan="1">2.91</td><td rowspan="1" colspan="1">3.838 (3)</td><td rowspan="1" colspan="1">157</td></tr></table></table-wrap><p>Symmetry codes: (i) −<italic>x</italic>−3/2, <italic>y</italic>, <italic>z</italic>−1/2; (ii) −<italic>x</italic>−1/2, <italic>y</italic>, <italic>z</italic>−1/2.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Brandenburg, K. & Berndt, M. 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Ther.</italic><bold>304</bold>, 539–546.</mixed-citation></ref></ref-list></back><floats-group><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Selected bond lengths (Å)</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co1—O1</td><td style="" rowspan="1" colspan="1" align="char" valign="top">1.9054 (16)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co1—N9</td><td style="" rowspan="1" colspan="1" align="char" valign="top">1.952 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co1—O21</td><td style="" rowspan="1" colspan="1" align="char" valign="top">1.8791 (17)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co1—N29</td><td style="" rowspan="1" colspan="1" align="char" valign="top">1.9512 (19)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co1—O41</td><td style="" rowspan="1" colspan="1" align="char" valign="top">1.8955 (18)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co1—N49</td><td style="" rowspan="1" colspan="1" align="char" valign="top">1.944 (2)</td></tr></tbody></table></table-wrap><table-wrap id="table2" position="float"><label>Table 2</label><caption><title>Hydrogen-bond geometry (Å, °)</title><p><italic>Cg</italic>1 and <italic>Cg</italic>2 are the centroids of the C52–C57 and C42–C47 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">C4—H4⋯<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">2.56</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.475 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">162</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C30—H30<italic>B</italic>⋯<italic>Cg</italic>2<sup>ii</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">2.91</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.838 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">157</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-68-0m803-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-68-0m803-efi3.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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