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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en"><italic>catena</italic>-Poly[[[diaquathulium(III)]-μ-6-carboxynicotinato-μ-pyridine-2,5-dicarboxylato] dihydrate]</title><author><name sortKey="Li, Sheng" sort="Li, Sheng" uniqKey="Li S" first="Sheng" last="Li">Sheng Li</name><affiliation><nlm:aff id="a">Institute of Immunology, Key Laboratory of Natural Drugs and Immunological Engineering of Henan Province, College of Medicine, Henan University, Kaifeng 475003,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Chen, Yue" sort="Chen, Yue" uniqKey="Chen Y" first="Yue" last="Chen">Yue Chen</name><affiliation><nlm:aff id="b">College of Medicine, Henan University, Kaifeng 475003,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="He, Hong Mei" sort="He, Hong Mei" uniqKey="He H" first="Hong-Mei" last="He">Hong-Mei He</name><affiliation><nlm:aff id="b">College of Medicine, Henan University, Kaifeng 475003,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Ma, Yuan Fang" sort="Ma, Yuan Fang" uniqKey="Ma Y" first="Yuan-Fang" last="Ma">Yuan-Fang Ma</name><affiliation><nlm:aff id="a">Institute of Immunology, Key Laboratory of Natural Drugs and Immunological Engineering of Henan Province, College of Medicine, Henan University, Kaifeng 475003,<country>People’s Republic of China</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">21582354</idno><idno type="pmc">2968913</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2968913</idno><idno type="RBID">PMC:2968913</idno><idno type="doi">10.1107/S1600536809008836</idno><date when="2009">2009</date><idno type="wicri:Area/Pmc/Corpus">000347</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000347</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main"><italic>catena</italic>-Poly[[[diaquathulium(III)]-μ-6-carboxynicotinato-μ-pyridine-2,5-dicarboxylato] dihydrate]</title><author><name sortKey="Li, Sheng" sort="Li, Sheng" uniqKey="Li S" first="Sheng" last="Li">Sheng Li</name><affiliation><nlm:aff id="a">Institute of Immunology, Key Laboratory of Natural Drugs and Immunological Engineering of Henan Province, College of Medicine, Henan University, Kaifeng 475003,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Chen, Yue" sort="Chen, Yue" uniqKey="Chen Y" first="Yue" last="Chen">Yue Chen</name><affiliation><nlm:aff id="b">College of Medicine, Henan University, Kaifeng 475003,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="He, Hong Mei" sort="He, Hong Mei" uniqKey="He H" first="Hong-Mei" last="He">Hong-Mei He</name><affiliation><nlm:aff id="b">College of Medicine, Henan University, Kaifeng 475003,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Ma, Yuan Fang" sort="Ma, Yuan Fang" uniqKey="Ma Y" first="Yuan-Fang" last="Ma">Yuan-Fang Ma</name><affiliation><nlm:aff id="a">Institute of Immunology, Key Laboratory of Natural Drugs and Immunological Engineering of Henan Province, College of Medicine, Henan University, Kaifeng 475003,<country>People’s Republic of China</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="2009">2009</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>The title compound, {[Tm(C<sub>7</sub>H<sub>3</sub>NO<sub>4</sub>)(C<sub>7</sub>H<sub>4</sub>NO<sub>4</sub>)(H<sub>2</sub>O)<sub>2</sub>]·2H<sub>2</sub>O}<sub><italic>n</italic></sub>, is isotypic with the analogous Tb<sup>III</sup> compound [Li <italic>et al.</italic> (2009<xref ref-type="bibr" rid="bb5"> ▶</xref>). <italic>Acta Cryst</italic>. E<bold>65</bold>, m410]. All interatomic distances and angles and the hydrogen-bond geometries are very similar for the two structures. The refined Flack parameter of 0.49 (2) suggests inversion twinning.</p></div></front><back><div1 type="bibliography"><listBibl><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="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">21582354</article-id><article-id pub-id-type="pmc">2968913</article-id><article-id pub-id-type="publisher-id">bi2347</article-id><article-id pub-id-type="doi">10.1107/S1600536809008836</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536809008836</article-id><article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject></subj-group></article-categories><title-group><article-title><italic>catena</italic>-Poly[[[diaquathulium(III)]-μ-6-carboxynicotinato-μ-pyridine-2,5-dicarboxylato] dihydrate]</article-title><alt-title><italic>[Tm(C<sub>7</sub>H<sub>3</sub>NO<sub>4</sub>)(C<sub>7</sub>H<sub>4</sub>NO<sub>4</sub>)(H<sub>2</sub>O)<sub>2</sub>]·2H<sub>2</sub>O</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Li</surname><given-names>Sheng</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Chen</surname><given-names>Yue</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>He</surname><given-names>Hong-Mei</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Ma</surname><given-names>Yuan-Fang</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><aff id="a"><label>a</label>Institute of Immunology, Key Laboratory of Natural Drugs and Immunological Engineering of Henan Province, College of Medicine, Henan University, Kaifeng 475003,<country>People’s Republic of China</country></aff><aff id="b"><label>b</label>College of Medicine, Henan University, Kaifeng 475003,<country>People’s Republic of China</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>mayf_hd@126.com</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>4</month><year>2009</year></pub-date><pub-date pub-type="epub"><day>19</day><month>3</month><year>2009</year></pub-date><pub-date pub-type="pmc-release"><day>19</day><month>3</month><year>2009</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>65</volume><issue>Pt 4</issue><issue-id pub-id-type="publisher-id">e090400</issue-id><fpage>m411</fpage><lpage>m411</lpage><history><date date-type="received"><day>13</day><month>1</month><year>2009</year></date><date date-type="accepted"><day>10</day><month>3</month><year>2009</year></date></history><permissions><copyright-statement>© Li et al. 2009</copyright-statement><copyright-year>2009</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/S1600536809008836">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>The title compound, {[Tm(C<sub>7</sub>H<sub>3</sub>NO<sub>4</sub>)(C<sub>7</sub>H<sub>4</sub>NO<sub>4</sub>)(H<sub>2</sub>O)<sub>2</sub>]·2H<sub>2</sub>O}<sub><italic>n</italic></sub>, is isotypic with the analogous Tb<sup>III</sup> compound [Li <italic>et al.</italic> (2009<xref ref-type="bibr" rid="bb5"> ▶</xref>). <italic>Acta Cryst</italic>. E<bold>65</bold>, m410]. All interatomic distances and angles and the hydrogen-bond geometries are very similar for the two structures. The refined Flack parameter of 0.49 (2) suggests inversion twinning.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature</title><p>For the isotypic Tb<sup>III</sup> compound, see Li <italic>et al.</italic> (2009<xref ref-type="bibr" rid="bb5"> ▶</xref>). For other related structures, see: Huang <italic>et al.</italic> (2007<xref ref-type="bibr" rid="bb4"> ▶</xref>).<chem-struct id="scheme1"><graphic xlink:href="e-65-0m411-scheme1.jpg" position="float"></graphic></chem-struct></p></sec><sec sec-type="" 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>[Tm(C<sub>7</sub>H<sub>3</sub>NO<sub>4</sub>)(C<sub>7</sub>H<sub>4</sub>NO<sub>4</sub>)(H<sub>2</sub>O)<sub>2</sub>]·2H<sub>2</sub>O</p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 572.21</p></list-item><list-item><p>Tetragonal, <inline-formula><inline-graphic xlink:href="e-65-0m411-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 15.1286 (12) Å</p></list-item><list-item><p><italic>c</italic> = 14.849 (2) Å</p></list-item><list-item><p><italic>V</italic> = 3398.6 (6) 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 = 5.30 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 298 K</p></list-item><list-item><p>0.12 × 0.11 × 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 CCD diffractometer</p></list-item><list-item><p>Absorption correction: multi-scan (<italic>SADABS</italic>; Bruker, 2001<xref ref-type="bibr" rid="bb1"> ▶</xref>) <italic>T</italic><sub>min</sub> = 0.569, <italic>T</italic><sub>max</sub> = 0.647</p></list-item><list-item><p>7093 measured reflections</p></list-item><list-item><p>3085 independent reflections</p></list-item><list-item><p>2977 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.031</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>)] = 0.043</p></list-item><list-item><p><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.111</p></list-item><list-item><p><italic>S</italic> = 1.07</p></list-item><list-item><p>3085 reflections</p></list-item><list-item><p>263 parameters</p></list-item><list-item><p>H-atom parameters constrained</p></list-item><list-item><p>Δρ<sub>max</sub> = 6.96 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −1.18 e Å<sup>−3</sup></p></list-item><list-item><p>Absolute structure: Flack (1983<xref ref-type="bibr" rid="bb3"> ▶</xref>), with 1444 Friedel pairs</p></list-item><list-item><p>Flack parameter: 0.49 (2)</p></list-item></list></p></sec></sec><sec id="d5e598"><title></title><p>Data collection: <italic>APEX2</italic> (Bruker, 2004<xref ref-type="bibr" rid="bb2"> ▶</xref>); cell refinement: <italic>SAINT-Plus</italic> (Bruker, 2001<xref ref-type="bibr" rid="bb1"> ▶</xref>); data reduction: <italic>SAINT-Plus</italic>; program(s) used to solve structure: <italic>SHELXS97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb6"> ▶</xref>); program(s) used to refine structure: <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb6"> ▶</xref>); molecular graphics: <italic>SHELXTL</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb6"> ▶</xref>); software used to prepare material for publication: <italic>SHELXTL</italic>.</p></sec></sec><sec sec-type="supplementary-material"><title>Supplementary Material</title><supplementary-material content-type="local-data" xlink:href="e-65-0m411-sup1.cif" position="float" xlink:type="simple"><p>Crystal structure: contains datablocks global, I. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536809008836/bi2347sup1.cif">10.1107/S1600536809008836/bi2347sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-65-0m411-sup1.cif" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material content-type="local-data" xlink:href="e-65-0m411-Isup2.hkl" position="float" xlink:type="simple"><p>Structure factors: contains datablocks I. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536809008836/bi2347Isup2.hkl">10.1107/S1600536809008836/bi2347Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-65-0m411-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?bi2347&file=bi2347sup0.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?bi2347sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?bi2347&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?bi2347">BI2347</ext-link>).</p></fn></fn-group><ack><p>The authors are grateful for financial support from Henan University (grant No. 05YBGG013)</p></ack><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>Comment </title><p>The asymmetric unit of the title compound is shown in Fig. 1. Atom Tm1 displays
octa-coordination through two water molecules, four carboxylate O atoms and
two pyridyl N atoms from two 2,5-pydc and two 2,5-Hpydc ligands (2,5-pydc =
2,5-pyridinedicarboxylate). The 2,5-pydc and 2,5-Hpydc ligands bridge between
Tm<sup>III</sup> atoms to generate helical coordination polymers along [001] (Fig. 2).
An extensive network of O—H···O hydrogen bonds is formed between the
coordination polymers and the lattice water molecules (Table 1 and Fig. 3).</p></sec><sec id="experimental"><title>Experimental </title><p>A mixture of thulium oxide (0.5 mmol), 2,5-pyridinedicarboxylic acid (0.5 mmol), in H<sub>2</sub>O (8 ml) and ethanol (8 ml) was sealed in a 25 ml Teflon-lined
stainless steel autoclave and kept at 413 K for three days. Colourless
crystals were obtained after cooling to room temperature with a yield of 27%.
Elemental analysis calculated: C 28.90, H 2.75, N 4.82%; Found: C 28.75, H
2.72, N 4.79%.</p></sec><sec id="refinement"><title>Refinement </title><p>H atoms bound to C atoms were placed in calculated positions with C—H = 0.93 Å and refined as riding with <italic>U</italic><sub>iso</sub>(H) = 1.2<italic>U</italic><sub>eq</sub>(C). H atoms
of the water molecules were placed so as to form a reasonable H-bond network
and refined as riding with <italic>U</italic><sub>iso</sub>(H) = 1.5<italic>U</italic><sub>eq</sub>(O). The Flack
parameter was refined as a full least-squares parameter, and the refined value
of 0.49 (2) suggests inversion twinning. Two relatively large peaks remain in
the residual electron density (5.5–7.0 eÅ<sup>-3</sup>) on the special positions
(0,0,0) and (0.5,0,0.25), which may indicate further lattice water molecules.
The refinement as a dihydrate is consistent with the isomorphous Tb<sup>III</sup>compound (Li <italic>et al.</italic>, 2009).</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>Aysymmetric unit of the title compound, showing 50% probability displacement ellipsoids for non-H atoms.</p></caption><graphic xlink:href="e-65-0m411-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>One-dimensional coordination polymer running along [001].</p></caption><graphic xlink:href="e-65-0m411-fig2"></graphic></fig><fig id="Fap3"><label>Fig. 3.</label><caption><p>Projection along [001], showing the tetragonal arrangement of coordination polymers. O—H···O hydrogen bonds are shown as dashed lines.</p></caption><graphic xlink:href="e-65-0m411-fig3"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e138"><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">[Tm(C<sub>7</sub>H<sub>3</sub>NO<sub>4</sub>)(C<sub>7</sub>H<sub>4</sub>NO<sub>4</sub>)(H<sub>2</sub>O)<sub>2</sub>]·2H<sub>2</sub>O</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 2.237 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 572.21</td><td rowspan="1" colspan="1">Mo <italic>K</italic>α radiation, λ = 0.71073 Å</td></tr><tr><td rowspan="1" colspan="1">Tetragonal, <italic>I</italic>4</td><td rowspan="1" colspan="1">Cell parameters from 3085 reflections</td></tr><tr><td rowspan="1" colspan="1">Hall symbol: I -4</td><td rowspan="1" colspan="1">θ = 1.9–25.5°</td></tr><tr><td rowspan="1" colspan="1"><italic>a</italic> = 15.1286 (12) Å</td><td rowspan="1" colspan="1">µ = 5.30 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 14.849 (2) Å</td><td rowspan="1" colspan="1"><italic>T</italic> = 298 K</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 3398.6 (6) Å<sup>3</sup></td><td rowspan="1" colspan="1">Block, colorless</td></tr><tr><td rowspan="1" colspan="1"><italic>Z</italic> = 8</td><td rowspan="1" colspan="1">0.12 × 0.11 × 0.09 mm</td></tr><tr><td rowspan="1" colspan="1"><italic>F</italic>(000) = 2224</td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e272"><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 CCD diffractometer</td><td rowspan="1" colspan="1">3085 independent reflections</td></tr><tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td><td rowspan="1" colspan="1">2977 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</td></tr><tr><td rowspan="1" colspan="1">graphite</td><td rowspan="1" colspan="1"><italic>R</italic><sub>int</sub> = 0.031</td></tr><tr><td rowspan="1" colspan="1">φ and ω scans</td><td rowspan="1" colspan="1">θ<sub>max</sub> = 25.5°, θ<sub>min</sub> = 1.9°</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: multi-scan (<italic>SADABS</italic>; Bruker, 2001)</td><td rowspan="1" colspan="1"><italic>h</italic> = −18→16</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.569, <italic>T</italic><sub>max</sub> = 0.647</td><td rowspan="1" colspan="1"><italic>k</italic> = −18→15</td></tr><tr><td rowspan="1" colspan="1">7093 measured reflections</td><td rowspan="1" colspan="1"><italic>l</italic> = −17→16</td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e389"><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">Secondary atom site location: difference Fourier map</td></tr><tr><td rowspan="1" colspan="1">Least-squares matrix: full</td><td rowspan="1" colspan="1">Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td rowspan="1" colspan="1"><italic>R</italic>[<italic>F</italic><sup>2</sup> > 2σ(<italic>F</italic><sup>2</sup>)] = 0.043</td><td rowspan="1" colspan="1">H-atom parameters constrained</td></tr><tr><td rowspan="1" colspan="1"><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.111</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.0703<italic>P</italic>)<sup>2</sup> + 51.4546<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"><italic>S</italic> = 1.07</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> < 0.001</td></tr><tr><td rowspan="1" colspan="1">3085 reflections</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 6.96 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">263 parameters</td><td rowspan="1" colspan="1">Δρ<sub>min</sub> = −1.18 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">0 restraints</td><td rowspan="1" colspan="1">Absolute structure: Flack (1983), 1444 Friedel pairs</td></tr><tr><td rowspan="1" colspan="1">Primary atom site location: structure-invariant direct methods</td><td rowspan="1" colspan="1">Flack parameter: 0.49 (2)</td></tr></table></table-wrap></sec><sec id="specialdetails"><title>Special details</title><table-wrap position="anchor" id="d1e551"><table rules="all" frame="box" style="table-layout:fixed"><tr><td rowspan="1" colspan="1">Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.</td></tr><tr><td rowspan="1" colspan="1">Refinement. Refinement of F<sup>2</sup> against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F<sup>2</sup>, conventional R-factors R are based
on F, with F set to zero for negative F<sup>2</sup>. The threshold expression of
F<sup>2</sup> > 2sigma(F<sup>2</sup>) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F<sup>2</sup> are statistically about twice as large as those based on F, and R-
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="d1e596"><table rules="all" frame="box" style="table-layout:fixed" summary=""><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"><italic>x</italic></td><td rowspan="1" colspan="1"><italic>y</italic></td><td rowspan="1" colspan="1"><italic>z</italic></td><td rowspan="1" colspan="1"><italic>U</italic><sub>iso</sub>*/<italic>U</italic><sub>eq</sub></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Tm1</td><td rowspan="1" colspan="1">0.30232 (3)</td><td rowspan="1" colspan="1">0.22523 (3)</td><td rowspan="1" colspan="1">0.22714 (3)</td><td rowspan="1" colspan="1">0.01768 (14)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.1831 (5)</td><td rowspan="1" colspan="1">0.4107 (6)</td><td rowspan="1" colspan="1">0.1942 (6)</td><td rowspan="1" colspan="1">0.0111 (18)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.1327 (6)</td><td rowspan="1" colspan="1">0.4765 (6)</td><td rowspan="1" colspan="1">0.1551 (6)</td><td rowspan="1" colspan="1">0.0164 (19)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2A</td><td rowspan="1" colspan="1">0.1115</td><td rowspan="1" colspan="1">0.5229</td><td rowspan="1" colspan="1">0.1900</td><td rowspan="1" colspan="1">0.020*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.1140 (6)</td><td rowspan="1" colspan="1">0.4732 (6)</td><td rowspan="1" colspan="1">0.0642 (6)</td><td rowspan="1" colspan="1">0.0156 (18)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3A</td><td rowspan="1" colspan="1">0.0816</td><td rowspan="1" colspan="1">0.5185</td><td rowspan="1" colspan="1">0.0376</td><td rowspan="1" colspan="1">0.019*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.1428 (6)</td><td rowspan="1" colspan="1">0.4034 (6)</td><td rowspan="1" colspan="1">0.0126 (6)</td><td rowspan="1" colspan="1">0.0132 (17)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.1880 (6)</td><td rowspan="1" colspan="1">0.3365 (6)</td><td rowspan="1" colspan="1">0.0577 (7)</td><td rowspan="1" colspan="1">0.0170 (19)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H5A</td><td rowspan="1" colspan="1">0.2041</td><td rowspan="1" colspan="1">0.2864</td><td rowspan="1" colspan="1">0.0253</td><td rowspan="1" colspan="1">0.020*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.2156 (6)</td><td rowspan="1" colspan="1">0.4129 (6)</td><td rowspan="1" colspan="1">0.2916 (5)</td><td rowspan="1" colspan="1">0.0115 (19)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.1298 (6)</td><td rowspan="1" colspan="1">0.3968 (6)</td><td rowspan="1" colspan="1">−0.0877 (7)</td><td rowspan="1" colspan="1">0.017 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.1188 (6)</td><td rowspan="1" colspan="1">0.1237 (6)</td><td rowspan="1" colspan="1">0.1724 (6)</td><td rowspan="1" colspan="1">0.0133 (18)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.0969 (5)</td><td rowspan="1" colspan="1">0.1481 (5)</td><td rowspan="1" colspan="1">0.2698 (7)</td><td rowspan="1" colspan="1">0.0091 (15)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.0232 (6)</td><td rowspan="1" colspan="1">0.1189 (6)</td><td rowspan="1" colspan="1">0.3171 (7)</td><td rowspan="1" colspan="1">0.0160 (18)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H10A</td><td rowspan="1" colspan="1">−0.0196</td><td rowspan="1" colspan="1">0.0856</td><td rowspan="1" colspan="1">0.2876</td><td rowspan="1" colspan="1">0.019*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.0128 (6)</td><td rowspan="1" colspan="1">0.1380 (6)</td><td rowspan="1" colspan="1">0.4051 (7)</td><td rowspan="1" colspan="1">0.0160 (19)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H11A</td><td rowspan="1" colspan="1">−0.0358</td><td rowspan="1" colspan="1">0.1162</td><td rowspan="1" colspan="1">0.4364</td><td rowspan="1" colspan="1">0.019*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.0768 (6)</td><td rowspan="1" colspan="1">0.1922 (6)</td><td rowspan="1" colspan="1">0.4506 (6)</td><td rowspan="1" colspan="1">0.0103 (16)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C13</td><td rowspan="1" colspan="1">0.1453 (6)</td><td rowspan="1" colspan="1">0.2202 (6)</td><td rowspan="1" colspan="1">0.3982 (6)</td><td rowspan="1" colspan="1">0.0136 (18)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H13A</td><td rowspan="1" colspan="1">0.1868</td><td rowspan="1" colspan="1">0.2571</td><td rowspan="1" colspan="1">0.4251</td><td rowspan="1" colspan="1">0.016*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C14</td><td rowspan="1" colspan="1">0.0689 (6)</td><td rowspan="1" colspan="1">0.2110 (7)</td><td rowspan="1" colspan="1">0.5496 (6)</td><td rowspan="1" colspan="1">0.016 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.1582 (5)</td><td rowspan="1" colspan="1">0.1994 (5)</td><td rowspan="1" colspan="1">0.3117 (6)</td><td rowspan="1" colspan="1">0.0152 (16)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.2099 (5)</td><td rowspan="1" colspan="1">0.3404 (5)</td><td rowspan="1" colspan="1">0.1464 (5)</td><td rowspan="1" colspan="1">0.0117 (15)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.2739 (4)</td><td rowspan="1" colspan="1">0.3555 (4)</td><td rowspan="1" colspan="1">0.3098 (5)</td><td rowspan="1" colspan="1">0.0170 (14)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1</td><td rowspan="1" colspan="1">0.3059</td><td rowspan="1" colspan="1">0.3647</td><td rowspan="1" colspan="1">0.3559</td><td rowspan="1" colspan="1">0.025*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.1850 (6)</td><td rowspan="1" colspan="1">0.4687 (6)</td><td rowspan="1" colspan="1">0.3432 (5)</td><td rowspan="1" colspan="1">0.0315 (18)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.1614 (5)</td><td rowspan="1" colspan="1">0.3285 (4)</td><td rowspan="1" colspan="1">−0.1275 (5)</td><td rowspan="1" colspan="1">0.0191 (14)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.0916 (5)</td><td rowspan="1" colspan="1">0.4563 (5)</td><td rowspan="1" colspan="1">−0.1268 (5)</td><td rowspan="1" colspan="1">0.0221 (15)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.1938 (4)</td><td rowspan="1" colspan="1">0.1458 (4)</td><td rowspan="1" colspan="1">0.1461 (5)</td><td rowspan="1" colspan="1">0.0177 (14)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.0627 (5)</td><td rowspan="1" colspan="1">0.0860 (5)</td><td rowspan="1" colspan="1">0.1274 (5)</td><td rowspan="1" colspan="1">0.0221 (15)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O7</td><td rowspan="1" colspan="1">0.0051 (5)</td><td rowspan="1" colspan="1">0.1854 (6)</td><td rowspan="1" colspan="1">0.5920 (5)</td><td rowspan="1" colspan="1">0.0281 (17)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O8</td><td rowspan="1" colspan="1">0.1335 (4)</td><td rowspan="1" colspan="1">0.2552 (5)</td><td rowspan="1" colspan="1">0.5835 (5)</td><td rowspan="1" colspan="1">0.0215 (15)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O9</td><td rowspan="1" colspan="1">0.3709 (5)</td><td rowspan="1" colspan="1">0.0809 (4)</td><td rowspan="1" colspan="1">0.2010 (4)</td><td rowspan="1" colspan="1">0.0189 (14)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H91</td><td rowspan="1" colspan="1">0.3827</td><td rowspan="1" colspan="1">0.0691</td><td rowspan="1" colspan="1">0.2556</td><td rowspan="1" colspan="1">0.028*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H92</td><td rowspan="1" colspan="1">0.4227</td><td rowspan="1" colspan="1">0.0840</td><td rowspan="1" colspan="1">0.1790</td><td rowspan="1" colspan="1">0.028*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O10</td><td rowspan="1" colspan="1">0.4516 (4)</td><td rowspan="1" colspan="1">0.2745 (5)</td><td rowspan="1" colspan="1">0.2619 (5)</td><td rowspan="1" colspan="1">0.0217 (15)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H101</td><td rowspan="1" colspan="1">0.4653</td><td rowspan="1" colspan="1">0.2877</td><td rowspan="1" colspan="1">0.2080</td><td rowspan="1" colspan="1">0.033*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H102</td><td rowspan="1" colspan="1">0.4887</td><td rowspan="1" colspan="1">0.2336</td><td rowspan="1" colspan="1">0.2727</td><td rowspan="1" colspan="1">0.033*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O11</td><td rowspan="1" colspan="1">0.2679 (7)</td><td rowspan="1" colspan="1">0.0199 (6)</td><td rowspan="1" colspan="1">0.0226 (6)</td><td rowspan="1" colspan="1">0.042 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H111</td><td rowspan="1" colspan="1">0.2463</td><td rowspan="1" colspan="1">0.0571</td><td rowspan="1" colspan="1">0.0594</td><td rowspan="1" colspan="1">0.063*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H112</td><td rowspan="1" colspan="1">0.2823</td><td rowspan="1" colspan="1">0.0234</td><td rowspan="1" colspan="1">−0.0326</td><td rowspan="1" colspan="1">0.063*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O12</td><td rowspan="1" colspan="1">0.1257 (6)</td><td rowspan="1" colspan="1">−0.0911 (6)</td><td rowspan="1" colspan="1">0.0638 (6)</td><td rowspan="1" colspan="1">0.041 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H121</td><td rowspan="1" colspan="1">0.0724</td><td rowspan="1" colspan="1">−0.0900</td><td rowspan="1" colspan="1">0.0821</td><td rowspan="1" colspan="1">0.061*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H122</td><td rowspan="1" colspan="1">0.1146</td><td rowspan="1" colspan="1">−0.0831</td><td rowspan="1" colspan="1">0.0083</td><td rowspan="1" colspan="1">0.061*</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="d1e1182"><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">Tm1</td><td rowspan="1" colspan="1">0.0186 (2)</td><td rowspan="1" colspan="1">0.0188 (2)</td><td rowspan="1" colspan="1">0.0156 (2)</td><td rowspan="1" colspan="1">−0.00011 (16)</td><td rowspan="1" colspan="1">−0.00025 (17)</td><td rowspan="1" colspan="1">0.00017 (17)</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.006 (4)</td><td rowspan="1" colspan="1">0.014 (4)</td><td rowspan="1" colspan="1">0.013 (5)</td><td rowspan="1" colspan="1">0.002 (3)</td><td rowspan="1" colspan="1">−0.006 (3)</td><td rowspan="1" colspan="1">0.001 (3)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.018 (4)</td><td rowspan="1" colspan="1">0.014 (4)</td><td rowspan="1" colspan="1">0.017 (5)</td><td rowspan="1" colspan="1">0.000 (4)</td><td rowspan="1" colspan="1">0.004 (4)</td><td rowspan="1" colspan="1">−0.006 (4)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.012 (4)</td><td rowspan="1" colspan="1">0.016 (4)</td><td rowspan="1" colspan="1">0.019 (4)</td><td rowspan="1" colspan="1">0.008 (3)</td><td rowspan="1" colspan="1">−0.002 (4)</td><td rowspan="1" colspan="1">0.002 (4)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.011 (4)</td><td rowspan="1" colspan="1">0.016 (4)</td><td rowspan="1" colspan="1">0.013 (4)</td><td rowspan="1" colspan="1">−0.004 (3)</td><td rowspan="1" colspan="1">−0.005 (3)</td><td rowspan="1" colspan="1">0.001 (3)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.022 (5)</td><td rowspan="1" colspan="1">0.012 (4)</td><td rowspan="1" colspan="1">0.017 (5)</td><td rowspan="1" colspan="1">0.010 (4)</td><td rowspan="1" colspan="1">−0.001 (4)</td><td rowspan="1" colspan="1">−0.004 (4)</td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.016 (4)</td><td rowspan="1" colspan="1">0.015 (4)</td><td rowspan="1" colspan="1">0.003 (5)</td><td rowspan="1" colspan="1">−0.001 (3)</td><td rowspan="1" colspan="1">0.002 (3)</td><td rowspan="1" colspan="1">−0.006 (3)</td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.017 (5)</td><td rowspan="1" colspan="1">0.019 (5)</td><td rowspan="1" colspan="1">0.017 (5)</td><td rowspan="1" colspan="1">−0.001 (4)</td><td rowspan="1" colspan="1">0.001 (4)</td><td rowspan="1" colspan="1">−0.009 (4)</td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.024 (5)</td><td rowspan="1" colspan="1">0.013 (4)</td><td rowspan="1" colspan="1">0.003 (4)</td><td rowspan="1" colspan="1">0.006 (4)</td><td rowspan="1" colspan="1">−0.004 (4)</td><td rowspan="1" colspan="1">−0.005 (3)</td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.013 (4)</td><td rowspan="1" colspan="1">0.010 (4)</td><td rowspan="1" colspan="1">0.004 (4)</td><td rowspan="1" colspan="1">−0.002 (3)</td><td rowspan="1" colspan="1">−0.005 (4)</td><td rowspan="1" colspan="1">0.005 (3)</td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.016 (4)</td><td rowspan="1" colspan="1">0.019 (4)</td><td rowspan="1" colspan="1">0.013 (4)</td><td rowspan="1" colspan="1">0.000 (3)</td><td rowspan="1" colspan="1">−0.002 (4)</td><td rowspan="1" colspan="1">−0.002 (4)</td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.013 (4)</td><td rowspan="1" colspan="1">0.015 (4)</td><td rowspan="1" colspan="1">0.021 (5)</td><td rowspan="1" colspan="1">0.000 (3)</td><td rowspan="1" colspan="1">−0.001 (4)</td><td rowspan="1" colspan="1">0.002 (4)</td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.012 (4)</td><td rowspan="1" colspan="1">0.012 (4)</td><td rowspan="1" colspan="1">0.007 (4)</td><td rowspan="1" colspan="1">0.005 (3)</td><td rowspan="1" colspan="1">0.004 (3)</td><td rowspan="1" colspan="1">0.000 (3)</td></tr><tr><td rowspan="1" colspan="1">C13</td><td rowspan="1" colspan="1">0.016 (4)</td><td rowspan="1" colspan="1">0.015 (4)</td><td rowspan="1" colspan="1">0.009 (4)</td><td rowspan="1" colspan="1">−0.002 (3)</td><td rowspan="1" colspan="1">0.000 (3)</td><td rowspan="1" colspan="1">−0.003 (3)</td></tr><tr><td rowspan="1" colspan="1">C14</td><td rowspan="1" colspan="1">0.014 (4)</td><td rowspan="1" colspan="1">0.024 (5)</td><td rowspan="1" colspan="1">0.011 (5)</td><td rowspan="1" colspan="1">0.001 (4)</td><td rowspan="1" colspan="1">−0.003 (4)</td><td rowspan="1" colspan="1">−0.001 (4)</td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.017 (4)</td><td rowspan="1" colspan="1">0.017 (4)</td><td rowspan="1" colspan="1">0.011 (4)</td><td rowspan="1" colspan="1">−0.002 (3)</td><td rowspan="1" colspan="1">0.000 (3)</td><td rowspan="1" colspan="1">−0.007 (3)</td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.015 (4)</td><td rowspan="1" colspan="1">0.014 (4)</td><td rowspan="1" colspan="1">0.006 (4)</td><td rowspan="1" colspan="1">0.003 (3)</td><td rowspan="1" colspan="1">−0.002 (3)</td><td rowspan="1" colspan="1">0.000 (3)</td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.022 (3)</td><td rowspan="1" colspan="1">0.015 (3)</td><td rowspan="1" colspan="1">0.015 (3)</td><td rowspan="1" colspan="1">−0.003 (3)</td><td rowspan="1" colspan="1">−0.005 (3)</td><td rowspan="1" colspan="1">0.000 (3)</td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.047 (5)</td><td rowspan="1" colspan="1">0.036 (4)</td><td rowspan="1" colspan="1">0.012 (3)</td><td rowspan="1" colspan="1">0.021 (4)</td><td rowspan="1" colspan="1">−0.004 (3)</td><td rowspan="1" colspan="1">−0.005 (3)</td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.026 (4)</td><td rowspan="1" colspan="1">0.017 (3)</td><td rowspan="1" colspan="1">0.014 (3)</td><td rowspan="1" colspan="1">0.009 (3)</td><td rowspan="1" colspan="1">−0.001 (3)</td><td rowspan="1" colspan="1">−0.004 (3)</td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.031 (4)</td><td rowspan="1" colspan="1">0.022 (4)</td><td rowspan="1" colspan="1">0.013 (3)</td><td rowspan="1" colspan="1">0.014 (3)</td><td rowspan="1" colspan="1">−0.007 (3)</td><td rowspan="1" colspan="1">0.000 (3)</td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.018 (3)</td><td rowspan="1" colspan="1">0.017 (3)</td><td rowspan="1" colspan="1">0.018 (4)</td><td rowspan="1" colspan="1">−0.003 (3)</td><td rowspan="1" colspan="1">0.006 (3)</td><td rowspan="1" colspan="1">0.000 (3)</td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.019 (3)</td><td rowspan="1" colspan="1">0.025 (4)</td><td rowspan="1" colspan="1">0.022 (4)</td><td rowspan="1" colspan="1">−0.008 (3)</td><td rowspan="1" colspan="1">−0.003 (3)</td><td rowspan="1" colspan="1">−0.006 (3)</td></tr><tr><td rowspan="1" colspan="1">O7</td><td rowspan="1" colspan="1">0.030 (4)</td><td rowspan="1" colspan="1">0.038 (4)</td><td rowspan="1" colspan="1">0.016 (4)</td><td rowspan="1" colspan="1">−0.012 (3)</td><td rowspan="1" colspan="1">0.007 (3)</td><td rowspan="1" colspan="1">−0.007 (3)</td></tr><tr><td rowspan="1" colspan="1">O8</td><td rowspan="1" colspan="1">0.016 (3)</td><td rowspan="1" colspan="1">0.034 (4)</td><td rowspan="1" colspan="1">0.015 (3)</td><td rowspan="1" colspan="1">−0.008 (3)</td><td rowspan="1" colspan="1">0.003 (3)</td><td rowspan="1" colspan="1">−0.007 (3)</td></tr><tr><td rowspan="1" colspan="1">O9</td><td rowspan="1" colspan="1">0.021 (3)</td><td rowspan="1" colspan="1">0.022 (3)</td><td rowspan="1" colspan="1">0.014 (3)</td><td rowspan="1" colspan="1">0.003 (3)</td><td rowspan="1" colspan="1">0.007 (3)</td><td rowspan="1" colspan="1">0.002 (3)</td></tr><tr><td rowspan="1" colspan="1">O10</td><td rowspan="1" colspan="1">0.016 (3)</td><td rowspan="1" colspan="1">0.032 (4)</td><td rowspan="1" colspan="1">0.017 (4)</td><td rowspan="1" colspan="1">0.001 (3)</td><td rowspan="1" colspan="1">0.001 (3)</td><td rowspan="1" colspan="1">−0.001 (3)</td></tr><tr><td rowspan="1" colspan="1">O11</td><td rowspan="1" colspan="1">0.061 (6)</td><td rowspan="1" colspan="1">0.036 (5)</td><td rowspan="1" colspan="1">0.029 (4)</td><td rowspan="1" colspan="1">0.002 (4)</td><td rowspan="1" colspan="1">0.015 (4)</td><td rowspan="1" colspan="1">−0.007 (4)</td></tr><tr><td rowspan="1" colspan="1">O12</td><td rowspan="1" colspan="1">0.044 (5)</td><td rowspan="1" colspan="1">0.041 (5)</td><td rowspan="1" colspan="1">0.036 (5)</td><td rowspan="1" colspan="1">0.019 (4)</td><td rowspan="1" colspan="1">0.002 (4)</td><td rowspan="1" colspan="1">0.012 (4)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, °)</title><table-wrap position="anchor" id="d1e1752"><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">Tm1—O1</td><td rowspan="1" colspan="1">2.361 (7)</td><td rowspan="1" colspan="1">C8—C9</td><td rowspan="1" colspan="1">1.529 (13)</td></tr><tr><td rowspan="1" colspan="1">Tm1—O8<sup>i</sup></td><td rowspan="1" colspan="1">2.363 (7)</td><td rowspan="1" colspan="1">C9—N1</td><td rowspan="1" colspan="1">1.360 (12)</td></tr><tr><td rowspan="1" colspan="1">Tm1—O5</td><td rowspan="1" colspan="1">2.364 (7)</td><td rowspan="1" colspan="1">C9—C10</td><td rowspan="1" colspan="1">1.390 (13)</td></tr><tr><td rowspan="1" colspan="1">Tm1—O3<sup>ii</sup></td><td rowspan="1" colspan="1">2.371 (7)</td><td rowspan="1" colspan="1">C10—C11</td><td rowspan="1" colspan="1">1.347 (15)</td></tr><tr><td rowspan="1" colspan="1">Tm1—O10</td><td rowspan="1" colspan="1">2.434 (7)</td><td rowspan="1" colspan="1">C10—H10A</td><td rowspan="1" colspan="1">0.930</td></tr><tr><td rowspan="1" colspan="1">Tm1—O9</td><td rowspan="1" colspan="1">2.448 (7)</td><td rowspan="1" colspan="1">C11—C12</td><td rowspan="1" colspan="1">1.438 (13)</td></tr><tr><td rowspan="1" colspan="1">Tm1—N2</td><td rowspan="1" colspan="1">2.536 (8)</td><td rowspan="1" colspan="1">C11—H11A</td><td rowspan="1" colspan="1">0.930</td></tr><tr><td rowspan="1" colspan="1">Tm1—N1</td><td rowspan="1" colspan="1">2.546 (8)</td><td rowspan="1" colspan="1">C12—C13</td><td rowspan="1" colspan="1">1.363 (13)</td></tr><tr><td rowspan="1" colspan="1">C1—N2</td><td rowspan="1" colspan="1">1.341 (12)</td><td rowspan="1" colspan="1">C12—C14</td><td rowspan="1" colspan="1">1.502 (13)</td></tr><tr><td rowspan="1" colspan="1">C1—C2</td><td rowspan="1" colspan="1">1.381 (13)</td><td rowspan="1" colspan="1">C13—N1</td><td rowspan="1" colspan="1">1.338 (13)</td></tr><tr><td rowspan="1" colspan="1">C1—C6</td><td rowspan="1" colspan="1">1.528 (12)</td><td rowspan="1" colspan="1">C13—H13A</td><td rowspan="1" colspan="1">0.930</td></tr><tr><td rowspan="1" colspan="1">C2—C3</td><td rowspan="1" colspan="1">1.380 (14)</td><td rowspan="1" colspan="1">C14—O7</td><td rowspan="1" colspan="1">1.215 (13)</td></tr><tr><td rowspan="1" colspan="1">C2—H2A</td><td rowspan="1" colspan="1">0.930</td><td rowspan="1" colspan="1">C14—O8</td><td rowspan="1" colspan="1">1.287 (12)</td></tr><tr><td rowspan="1" colspan="1">C3—C4</td><td rowspan="1" colspan="1">1.376 (13)</td><td rowspan="1" colspan="1">O1—H1</td><td rowspan="1" colspan="1">0.850</td></tr><tr><td rowspan="1" colspan="1">C3—H3A</td><td rowspan="1" colspan="1">0.930</td><td rowspan="1" colspan="1">O3—Tm1<sup>i</sup></td><td rowspan="1" colspan="1">2.371 (7)</td></tr><tr><td rowspan="1" colspan="1">C4—C5</td><td rowspan="1" colspan="1">1.392 (13)</td><td rowspan="1" colspan="1">O8—Tm1<sup>ii</sup></td><td rowspan="1" colspan="1">2.363 (7)</td></tr><tr><td rowspan="1" colspan="1">C4—C7</td><td rowspan="1" colspan="1">1.506 (14)</td><td rowspan="1" colspan="1">O9—H91</td><td rowspan="1" colspan="1">0.850</td></tr><tr><td rowspan="1" colspan="1">C5—N2</td><td rowspan="1" colspan="1">1.359 (13)</td><td rowspan="1" colspan="1">O9—H92</td><td rowspan="1" colspan="1">0.850</td></tr><tr><td rowspan="1" colspan="1">C5—H5A</td><td rowspan="1" colspan="1">0.930</td><td rowspan="1" colspan="1">O10—H101</td><td rowspan="1" colspan="1">0.850</td></tr><tr><td rowspan="1" colspan="1">C6—O2</td><td rowspan="1" colspan="1">1.230 (12)</td><td rowspan="1" colspan="1">O10—H102</td><td rowspan="1" colspan="1">0.850</td></tr><tr><td rowspan="1" colspan="1">C6—O1</td><td rowspan="1" colspan="1">1.268 (11)</td><td rowspan="1" colspan="1">O11—H111</td><td rowspan="1" colspan="1">0.850</td></tr><tr><td rowspan="1" colspan="1">C7—O4</td><td rowspan="1" colspan="1">1.217 (13)</td><td rowspan="1" colspan="1">O11—H112</td><td rowspan="1" colspan="1">0.850</td></tr><tr><td rowspan="1" colspan="1">C7—O3</td><td rowspan="1" colspan="1">1.284 (12)</td><td rowspan="1" colspan="1">O12—H121</td><td rowspan="1" colspan="1">0.850</td></tr><tr><td rowspan="1" colspan="1">C8—O6</td><td rowspan="1" colspan="1">1.221 (12)</td><td rowspan="1" colspan="1">O12—H122</td><td rowspan="1" colspan="1">0.850</td></tr><tr><td rowspan="1" colspan="1">C8—O5</td><td rowspan="1" colspan="1">1.246 (12)</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">O1—Tm1—O8<sup>i</sup></td><td rowspan="1" colspan="1">116.1 (3)</td><td rowspan="1" colspan="1">O1—C6—C1</td><td rowspan="1" colspan="1">114.3 (8)</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—O5</td><td rowspan="1" colspan="1">124.3 (2)</td><td rowspan="1" colspan="1">O4—C7—O3</td><td rowspan="1" colspan="1">123.6 (9)</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Tm1—O5</td><td rowspan="1" colspan="1">83.6 (2)</td><td rowspan="1" colspan="1">O4—C7—C4</td><td rowspan="1" colspan="1">119.1 (9)</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—O3<sup>ii</sup></td><td rowspan="1" colspan="1">81.6 (2)</td><td rowspan="1" colspan="1">O3—C7—C4</td><td rowspan="1" colspan="1">117.4 (9)</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Tm1—O3<sup>ii</sup></td><td rowspan="1" colspan="1">140.4 (2)</td><td rowspan="1" colspan="1">O6—C8—O5</td><td rowspan="1" colspan="1">126.0 (9)</td></tr><tr><td rowspan="1" colspan="1">O5—Tm1—O3<sup>ii</sup></td><td rowspan="1" colspan="1">116.7 (2)</td><td rowspan="1" colspan="1">O6—C8—C9</td><td rowspan="1" colspan="1">118.6 (9)</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—O10</td><td rowspan="1" colspan="1">78.6 (2)</td><td rowspan="1" colspan="1">O5—C8—C9</td><td rowspan="1" colspan="1">115.4 (8)</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Tm1—O10</td><td rowspan="1" colspan="1">76.8 (2)</td><td rowspan="1" colspan="1">N1—C9—C10</td><td rowspan="1" colspan="1">119.8 (9)</td></tr><tr><td rowspan="1" colspan="1">O5—Tm1—O10</td><td rowspan="1" colspan="1">155.2 (2)</td><td rowspan="1" colspan="1">N1—C9—C8</td><td rowspan="1" colspan="1">115.0 (8)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>ii</sup>—Tm1—O10</td><td rowspan="1" colspan="1">72.4 (2)</td><td rowspan="1" colspan="1">C10—C9—C8</td><td rowspan="1" colspan="1">125.1 (8)</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—O9</td><td rowspan="1" colspan="1">154.7 (2)</td><td rowspan="1" colspan="1">C11—C10—C9</td><td rowspan="1" colspan="1">121.0 (9)</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Tm1—O9</td><td rowspan="1" colspan="1">78.1 (2)</td><td rowspan="1" colspan="1">C11—C10—H10A</td><td rowspan="1" colspan="1">119.5</td></tr><tr><td rowspan="1" colspan="1">O5—Tm1—O9</td><td rowspan="1" colspan="1">76.1 (2)</td><td rowspan="1" colspan="1">C9—C10—H10A</td><td rowspan="1" colspan="1">119.5</td></tr><tr><td rowspan="1" colspan="1">O3<sup>ii</sup>—Tm1—O9</td><td rowspan="1" colspan="1">75.0 (2)</td><td rowspan="1" colspan="1">C10—C11—C12</td><td rowspan="1" colspan="1">120.0 (9)</td></tr><tr><td rowspan="1" colspan="1">O10—Tm1—O9</td><td rowspan="1" colspan="1">85.1 (2)</td><td rowspan="1" colspan="1">C10—C11—H11A</td><td rowspan="1" colspan="1">120.0</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—N2</td><td rowspan="1" colspan="1">64.7 (2)</td><td rowspan="1" colspan="1">C12—C11—H11A</td><td rowspan="1" colspan="1">120.0</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Tm1—N2</td><td rowspan="1" colspan="1">73.3 (3)</td><td rowspan="1" colspan="1">C13—C12—C11</td><td rowspan="1" colspan="1">114.9 (8)</td></tr><tr><td rowspan="1" colspan="1">O5—Tm1—N2</td><td rowspan="1" colspan="1">74.1 (3)</td><td rowspan="1" colspan="1">C13—C12—C14</td><td rowspan="1" colspan="1">124.1 (8)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>ii</sup>—Tm1—N2</td><td rowspan="1" colspan="1">142.5 (2)</td><td rowspan="1" colspan="1">C11—C12—C14</td><td rowspan="1" colspan="1">120.9 (8)</td></tr><tr><td rowspan="1" colspan="1">O10—Tm1—N2</td><td rowspan="1" colspan="1">113.6 (3)</td><td rowspan="1" colspan="1">N1—C13—C12</td><td rowspan="1" colspan="1">125.9 (9)</td></tr><tr><td rowspan="1" colspan="1">O9—Tm1—N2</td><td rowspan="1" colspan="1">140.5 (2)</td><td rowspan="1" colspan="1">N1—C13—H13A</td><td rowspan="1" colspan="1">117.0</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—N1</td><td rowspan="1" colspan="1">73.5 (3)</td><td rowspan="1" colspan="1">C12—C13—H13A</td><td rowspan="1" colspan="1">117.0</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Tm1—N1</td><td rowspan="1" colspan="1">144.7 (3)</td><td rowspan="1" colspan="1">O7—C14—O8</td><td rowspan="1" colspan="1">124.5 (9)</td></tr><tr><td rowspan="1" colspan="1">O5—Tm1—N1</td><td rowspan="1" colspan="1">65.1 (3)</td><td rowspan="1" colspan="1">O7—C14—C12</td><td rowspan="1" colspan="1">120.7 (9)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>ii</sup>—Tm1—N1</td><td rowspan="1" colspan="1">72.3 (3)</td><td rowspan="1" colspan="1">O8—C14—C12</td><td rowspan="1" colspan="1">114.8 (8)</td></tr><tr><td rowspan="1" colspan="1">O10—Tm1—N1</td><td rowspan="1" colspan="1">137.5 (3)</td><td rowspan="1" colspan="1">C13—N1—C9</td><td rowspan="1" colspan="1">118.3 (8)</td></tr><tr><td rowspan="1" colspan="1">O9—Tm1—N1</td><td rowspan="1" colspan="1">107.7 (2)</td><td rowspan="1" colspan="1">C13—N1—Tm1</td><td rowspan="1" colspan="1">124.2 (6)</td></tr><tr><td rowspan="1" colspan="1">N2—Tm1—N1</td><td rowspan="1" colspan="1">82.3 (3)</td><td rowspan="1" colspan="1">C9—N1—Tm1</td><td rowspan="1" colspan="1">116.5 (7)</td></tr><tr><td rowspan="1" colspan="1">N2—C1—C2</td><td rowspan="1" colspan="1">121.0 (8)</td><td rowspan="1" colspan="1">C1—N2—C5</td><td rowspan="1" colspan="1">118.3 (8)</td></tr><tr><td rowspan="1" colspan="1">N2—C1—C6</td><td rowspan="1" colspan="1">114.9 (7)</td><td rowspan="1" colspan="1">C1—N2—Tm1</td><td rowspan="1" colspan="1">117.5 (6)</td></tr><tr><td rowspan="1" colspan="1">C2—C1—C6</td><td rowspan="1" colspan="1">124.0 (8)</td><td rowspan="1" colspan="1">C5—N2—Tm1</td><td rowspan="1" colspan="1">124.2 (6)</td></tr><tr><td rowspan="1" colspan="1">C3—C2—C1</td><td rowspan="1" colspan="1">119.9 (8)</td><td rowspan="1" colspan="1">C6—O1—Tm1</td><td rowspan="1" colspan="1">126.0 (6)</td></tr><tr><td rowspan="1" colspan="1">C3—C2—H2A</td><td rowspan="1" colspan="1">120.0</td><td rowspan="1" colspan="1">C6—O1—H1</td><td rowspan="1" colspan="1">117.1</td></tr><tr><td rowspan="1" colspan="1">C1—C2—H2A</td><td rowspan="1" colspan="1">120.0</td><td rowspan="1" colspan="1">Tm1—O1—H1</td><td rowspan="1" colspan="1">116.9</td></tr><tr><td rowspan="1" colspan="1">C4—C3—C2</td><td rowspan="1" colspan="1">120.4 (8)</td><td rowspan="1" colspan="1">C7—O3—Tm1<sup>i</sup></td><td rowspan="1" colspan="1">141.4 (6)</td></tr><tr><td rowspan="1" colspan="1">C4—C3—H3A</td><td rowspan="1" colspan="1">119.8</td><td rowspan="1" colspan="1">C8—O5—Tm1</td><td rowspan="1" colspan="1">127.5 (6)</td></tr><tr><td rowspan="1" colspan="1">C2—C3—H3A</td><td rowspan="1" colspan="1">119.8</td><td rowspan="1" colspan="1">C14—O8—Tm1<sup>ii</sup></td><td rowspan="1" colspan="1">136.9 (6)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C5</td><td rowspan="1" colspan="1">116.5 (8)</td><td rowspan="1" colspan="1">Tm1—O9—H91</td><td rowspan="1" colspan="1">97.2</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C7</td><td rowspan="1" colspan="1">124.0 (9)</td><td rowspan="1" colspan="1">Tm1—O9—H92</td><td rowspan="1" colspan="1">113.8</td></tr><tr><td rowspan="1" colspan="1">C5—C4—C7</td><td rowspan="1" colspan="1">119.5 (8)</td><td rowspan="1" colspan="1">H91—O9—H92</td><td rowspan="1" colspan="1">100.6</td></tr><tr><td rowspan="1" colspan="1">N2—C5—C4</td><td rowspan="1" colspan="1">123.6 (8)</td><td rowspan="1" colspan="1">Tm1—O10—H101</td><td rowspan="1" colspan="1">95.7</td></tr><tr><td rowspan="1" colspan="1">N2—C5—H5A</td><td rowspan="1" colspan="1">118.2</td><td rowspan="1" colspan="1">Tm1—O10—H102</td><td rowspan="1" colspan="1">115.4</td></tr><tr><td rowspan="1" colspan="1">C4—C5—H5A</td><td rowspan="1" colspan="1">118.2</td><td rowspan="1" colspan="1">H101—O10—H102</td><td rowspan="1" colspan="1">100.8</td></tr><tr><td rowspan="1" colspan="1">O2—C6—O1</td><td rowspan="1" colspan="1">126.8 (8)</td><td rowspan="1" colspan="1">H111—O11—H112</td><td rowspan="1" colspan="1">132.5</td></tr><tr><td rowspan="1" colspan="1">O2—C6—C1</td><td rowspan="1" colspan="1">119.0 (8)</td><td rowspan="1" colspan="1">H121—O12—H122</td><td rowspan="1" colspan="1">96.9</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">N2—C1—C2—C3</td><td rowspan="1" colspan="1">−4.1 (14)</td><td rowspan="1" colspan="1">O3<sup>ii</sup>—Tm1—N1—C9</td><td rowspan="1" colspan="1">−127.0 (7)</td></tr><tr><td rowspan="1" colspan="1">C6—C1—C2—C3</td><td rowspan="1" colspan="1">173.5 (8)</td><td rowspan="1" colspan="1">O10—Tm1—N1—C9</td><td rowspan="1" colspan="1">−162.2 (6)</td></tr><tr><td rowspan="1" colspan="1">C1—C2—C3—C4</td><td rowspan="1" colspan="1">2.0 (14)</td><td rowspan="1" colspan="1">O9—Tm1—N1—C9</td><td rowspan="1" colspan="1">−59.8 (7)</td></tr><tr><td rowspan="1" colspan="1">C2—C3—C4—C5</td><td rowspan="1" colspan="1">2.3 (13)</td><td rowspan="1" colspan="1">N2—Tm1—N1—C9</td><td rowspan="1" colspan="1">80.9 (6)</td></tr><tr><td rowspan="1" colspan="1">C2—C3—C4—C7</td><td rowspan="1" colspan="1">−176.5 (9)</td><td rowspan="1" colspan="1">C2—C1—N2—C5</td><td rowspan="1" colspan="1">1.6 (13)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C5—N2</td><td rowspan="1" colspan="1">−5.0 (14)</td><td rowspan="1" colspan="1">C6—C1—N2—C5</td><td rowspan="1" colspan="1">−176.2 (8)</td></tr><tr><td rowspan="1" colspan="1">C7—C4—C5—N2</td><td rowspan="1" colspan="1">173.9 (9)</td><td rowspan="1" colspan="1">C2—C1—N2—Tm1</td><td rowspan="1" colspan="1">179.9 (7)</td></tr><tr><td rowspan="1" colspan="1">N2—C1—C6—O2</td><td rowspan="1" colspan="1">−170.7 (9)</td><td rowspan="1" colspan="1">C6—C1—N2—Tm1</td><td rowspan="1" colspan="1">2.1 (10)</td></tr><tr><td rowspan="1" colspan="1">C2—C1—C6—O2</td><td rowspan="1" colspan="1">11.5 (14)</td><td rowspan="1" colspan="1">C4—C5—N2—C1</td><td rowspan="1" colspan="1">3.1 (14)</td></tr><tr><td rowspan="1" colspan="1">N2—C1—C6—O1</td><td rowspan="1" colspan="1">10.3 (11)</td><td rowspan="1" colspan="1">C4—C5—N2—Tm1</td><td rowspan="1" colspan="1">−175.1 (7)</td></tr><tr><td rowspan="1" colspan="1">C2—C1—C6—O1</td><td rowspan="1" colspan="1">−167.5 (8)</td><td rowspan="1" colspan="1">O1—Tm1—N2—C1</td><td rowspan="1" colspan="1">−7.8 (6)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C7—O4</td><td rowspan="1" colspan="1">0.1 (14)</td><td rowspan="1" colspan="1">O8<sup>i</sup>—Tm1—N2—C1</td><td rowspan="1" colspan="1">−138.3 (7)</td></tr><tr><td rowspan="1" colspan="1">C5—C4—C7—O4</td><td rowspan="1" colspan="1">−178.7 (9)</td><td rowspan="1" colspan="1">O5—Tm1—N2—C1</td><td rowspan="1" colspan="1">133.7 (7)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C7—O3</td><td rowspan="1" colspan="1">178.9 (9)</td><td rowspan="1" colspan="1">O3<sup>ii</sup>—Tm1—N2—C1</td><td rowspan="1" colspan="1">20.3 (9)</td></tr><tr><td rowspan="1" colspan="1">C5—C4—C7—O3</td><td rowspan="1" colspan="1">0.2 (13)</td><td rowspan="1" colspan="1">O10—Tm1—N2—C1</td><td rowspan="1" colspan="1">−71.3 (7)</td></tr><tr><td rowspan="1" colspan="1">O6—C8—C9—N1</td><td rowspan="1" colspan="1">−172.2 (8)</td><td rowspan="1" colspan="1">O9—Tm1—N2—C1</td><td rowspan="1" colspan="1">176.1 (6)</td></tr><tr><td rowspan="1" colspan="1">O5—C8—C9—N1</td><td rowspan="1" colspan="1">7.3 (11)</td><td rowspan="1" colspan="1">N1—Tm1—N2—C1</td><td rowspan="1" colspan="1">67.5 (7)</td></tr><tr><td rowspan="1" colspan="1">O6—C8—C9—C10</td><td rowspan="1" colspan="1">10.7 (13)</td><td rowspan="1" colspan="1">O1—Tm1—N2—C5</td><td rowspan="1" colspan="1">170.3 (8)</td></tr><tr><td rowspan="1" colspan="1">O5—C8—C9—C10</td><td rowspan="1" colspan="1">−169.9 (9)</td><td rowspan="1" colspan="1">O8<sup>i</sup>—Tm1—N2—C5</td><td rowspan="1" colspan="1">39.8 (8)</td></tr><tr><td rowspan="1" colspan="1">N1—C9—C10—C11</td><td rowspan="1" colspan="1">−2.3 (13)</td><td rowspan="1" colspan="1">O5—Tm1—N2—C5</td><td rowspan="1" colspan="1">−48.2 (8)</td></tr><tr><td rowspan="1" colspan="1">C8—C9—C10—C11</td><td rowspan="1" colspan="1">174.7 (8)</td><td rowspan="1" colspan="1">O3<sup>ii</sup>—Tm1—N2—C5</td><td rowspan="1" colspan="1">−161.6 (7)</td></tr><tr><td rowspan="1" colspan="1">C9—C10—C11—C12</td><td rowspan="1" colspan="1">2.3 (14)</td><td rowspan="1" colspan="1">O10—Tm1—N2—C5</td><td rowspan="1" colspan="1">106.8 (8)</td></tr><tr><td rowspan="1" colspan="1">C10—C11—C12—C13</td><td rowspan="1" colspan="1">−0.2 (13)</td><td rowspan="1" colspan="1">O9—Tm1—N2—C5</td><td rowspan="1" colspan="1">−5.7 (10)</td></tr><tr><td rowspan="1" colspan="1">C10—C11—C12—C14</td><td rowspan="1" colspan="1">−177.1 (9)</td><td rowspan="1" colspan="1">N1—Tm1—N2—C5</td><td rowspan="1" colspan="1">−114.3 (8)</td></tr><tr><td rowspan="1" colspan="1">C11—C12—C13—N1</td><td rowspan="1" colspan="1">−2.1 (14)</td><td rowspan="1" colspan="1">O2—C6—O1—Tm1</td><td rowspan="1" colspan="1">161.1 (8)</td></tr><tr><td rowspan="1" colspan="1">C14—C12—C13—N1</td><td rowspan="1" colspan="1">174.7 (9)</td><td rowspan="1" colspan="1">C1—C6—O1—Tm1</td><td rowspan="1" colspan="1">−20.0 (11)</td></tr><tr><td rowspan="1" colspan="1">C13—C12—C14—O7</td><td rowspan="1" colspan="1">178.6 (9)</td><td rowspan="1" colspan="1">O8<sup>i</sup>—Tm1—O1—C6</td><td rowspan="1" colspan="1">69.8 (7)</td></tr><tr><td rowspan="1" colspan="1">C11—C12—C14—O7</td><td rowspan="1" colspan="1">−4.8 (14)</td><td rowspan="1" colspan="1">O5—Tm1—O1—C6</td><td rowspan="1" colspan="1">−30.8 (8)</td></tr><tr><td rowspan="1" colspan="1">C13—C12—C14—O8</td><td rowspan="1" colspan="1">−1.2 (13)</td><td rowspan="1" colspan="1">O3<sup>ii</sup>—Tm1—O1—C6</td><td rowspan="1" colspan="1">−147.5 (7)</td></tr><tr><td rowspan="1" colspan="1">C11—C12—C14—O8</td><td rowspan="1" colspan="1">175.4 (8)</td><td rowspan="1" colspan="1">O10—Tm1—O1—C6</td><td rowspan="1" colspan="1">138.9 (7)</td></tr><tr><td rowspan="1" colspan="1">C12—C13—N1—C9</td><td rowspan="1" colspan="1">2.2 (14)</td><td rowspan="1" colspan="1">O9—Tm1—O1—C6</td><td rowspan="1" colspan="1">−170.2 (6)</td></tr><tr><td rowspan="1" colspan="1">C12—C13—N1—Tm1</td><td rowspan="1" colspan="1">−166.1 (7)</td><td rowspan="1" colspan="1">N2—Tm1—O1—C6</td><td rowspan="1" colspan="1">15.6 (7)</td></tr><tr><td rowspan="1" colspan="1">C10—C9—N1—C13</td><td rowspan="1" colspan="1">0.1 (13)</td><td rowspan="1" colspan="1">N1—Tm1—O1—C6</td><td rowspan="1" colspan="1">−73.6 (7)</td></tr><tr><td rowspan="1" colspan="1">C8—C9—N1—C13</td><td rowspan="1" colspan="1">−177.2 (8)</td><td rowspan="1" colspan="1">O4—C7—O3—Tm1<sup>i</sup></td><td rowspan="1" colspan="1">14.3 (17)</td></tr><tr><td rowspan="1" colspan="1">C10—C9—N1—Tm1</td><td rowspan="1" colspan="1">169.3 (6)</td><td rowspan="1" colspan="1">C4—C7—O3—Tm1<sup>i</sup></td><td rowspan="1" colspan="1">−164.4 (7)</td></tr><tr><td rowspan="1" colspan="1">C8—C9—N1—Tm1</td><td rowspan="1" colspan="1">−8.0 (9)</td><td rowspan="1" colspan="1">O6—C8—O5—Tm1</td><td rowspan="1" colspan="1">176.6 (7)</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—N1—C13</td><td rowspan="1" colspan="1">−44.8 (7)</td><td rowspan="1" colspan="1">C9—C8—O5—Tm1</td><td rowspan="1" colspan="1">−2.8 (11)</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Tm1—N1—C13</td><td rowspan="1" colspan="1">−156.8 (7)</td><td rowspan="1" colspan="1">O1—Tm1—O5—C8</td><td rowspan="1" colspan="1">−46.8 (8)</td></tr><tr><td rowspan="1" colspan="1">O5—Tm1—N1—C13</td><td rowspan="1" colspan="1">173.4 (8)</td><td rowspan="1" colspan="1">O8<sup>i</sup>—Tm1—O5—C8</td><td rowspan="1" colspan="1">−164.2 (8)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>ii</sup>—Tm1—N1—C13</td><td rowspan="1" colspan="1">41.5 (7)</td><td rowspan="1" colspan="1">O3<sup>ii</sup>—Tm1—O5—C8</td><td rowspan="1" colspan="1">51.6 (8)</td></tr><tr><td rowspan="1" colspan="1">O10—Tm1—N1—C13</td><td rowspan="1" colspan="1">6.3 (9)</td><td rowspan="1" colspan="1">O10—Tm1—O5—C8</td><td rowspan="1" colspan="1">158.1 (7)</td></tr><tr><td rowspan="1" colspan="1">O9—Tm1—N1—C13</td><td rowspan="1" colspan="1">108.7 (7)</td><td rowspan="1" colspan="1">O9—Tm1—O5—C8</td><td rowspan="1" colspan="1">116.5 (8)</td></tr><tr><td rowspan="1" colspan="1">N2—Tm1—N1—C13</td><td rowspan="1" colspan="1">−110.6 (8)</td><td rowspan="1" colspan="1">N2—Tm1—O5—C8</td><td rowspan="1" colspan="1">−89.7 (7)</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—N1—C9</td><td rowspan="1" colspan="1">146.7 (7)</td><td rowspan="1" colspan="1">N1—Tm1—O5—C8</td><td rowspan="1" colspan="1">−0.9 (7)</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Tm1—N1—C9</td><td rowspan="1" colspan="1">34.7 (9)</td><td rowspan="1" colspan="1">O7—C14—O8—Tm1<sup>ii</sup></td><td rowspan="1" colspan="1">23.9 (16)</td></tr><tr><td rowspan="1" colspan="1">O5—Tm1—N1—C9</td><td rowspan="1" colspan="1">4.9 (6)</td><td rowspan="1" colspan="1">C12—C14—O8—Tm1<sup>ii</sup></td><td rowspan="1" colspan="1">−156.4 (6)</td></tr></table></table-wrap><p>Symmetry codes: (i) −<italic>x</italic>+1/2, −<italic>y</italic>+1/2, <italic>z</italic>−1/2; (ii) −<italic>x</italic>+1/2, −<italic>y</italic>+1/2, <italic>z</italic>+1/2.</p></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, °)</title><table-wrap position="anchor" id="d1e3035"><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">O1—H1···O12<sup>iii</sup></td><td rowspan="1" colspan="1">0.85</td><td rowspan="1" colspan="1">1.97</td><td rowspan="1" colspan="1">2.788 (11)</td><td rowspan="1" colspan="1">162</td></tr><tr><td rowspan="1" colspan="1">O9—H91···O4<sup>ii</sup></td><td rowspan="1" colspan="1">0.85</td><td rowspan="1" colspan="1">1.83</td><td rowspan="1" colspan="1">2.679 (10)</td><td rowspan="1" colspan="1">180</td></tr><tr><td rowspan="1" colspan="1">O9—H92···O4<sup>iv</sup></td><td rowspan="1" colspan="1">0.85</td><td rowspan="1" colspan="1">1.99</td><td rowspan="1" colspan="1">2.842 (10)</td><td rowspan="1" colspan="1">180</td></tr><tr><td rowspan="1" colspan="1">O10—H101···O7<sup>i</sup></td><td rowspan="1" colspan="1">0.85</td><td rowspan="1" colspan="1">1.83</td><td rowspan="1" colspan="1">2.675 (11)</td><td rowspan="1" colspan="1">179</td></tr><tr><td rowspan="1" colspan="1">O10—H102···O9<sup>iii</sup></td><td rowspan="1" colspan="1">0.85</td><td rowspan="1" colspan="1">2.14</td><td rowspan="1" colspan="1">2.996 (10)</td><td rowspan="1" colspan="1">179</td></tr><tr><td rowspan="1" colspan="1">O11—H111···O5</td><td rowspan="1" colspan="1">0.85</td><td rowspan="1" colspan="1">2.02</td><td rowspan="1" colspan="1">2.872 (11)</td><td rowspan="1" colspan="1">179</td></tr><tr><td rowspan="1" colspan="1">O11—H112···O2<sup>i</sup></td><td rowspan="1" colspan="1">0.85</td><td rowspan="1" colspan="1">1.91</td><td rowspan="1" colspan="1">2.763 (11)</td><td rowspan="1" colspan="1">180</td></tr><tr><td rowspan="1" colspan="1">O12—H121···O6<sup>v</sup></td><td rowspan="1" colspan="1">0.85</td><td rowspan="1" colspan="1">2.15</td><td rowspan="1" colspan="1">3.004 (12)</td><td rowspan="1" colspan="1">179</td></tr><tr><td rowspan="1" colspan="1">O12—H122···O6<sup>vi</sup></td><td rowspan="1" colspan="1">0.85</td><td rowspan="1" colspan="1">2.08</td><td rowspan="1" colspan="1">2.933 (12)</td><td rowspan="1" colspan="1">179</td></tr></table></table-wrap><p>Symmetry codes: (iii) <italic>y</italic>+1/2, −<italic>x</italic>+1/2, −<italic>z</italic>+1/2; (ii) −<italic>x</italic>+1/2, −<italic>y</italic>+1/2, <italic>z</italic>+1/2; (iv) −<italic>y</italic>+1, <italic>x</italic>, −<italic>z</italic>; (i) −<italic>x</italic>+1/2, −<italic>y</italic>+1/2, <italic>z</italic>−1/2; (v) −<italic>x</italic>, −<italic>y</italic>, <italic>z</italic>; (vi) <italic>y</italic>, −<italic>x</italic>, −<italic>z</italic>.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Bruker (2001). <italic>SADABS</italic> and <italic>SAINT-Plus</italic> Bruker AXS Inc., Madison, Wisconsin, USA.</mixed-citation></ref><ref id="bb2"><mixed-citation publication-type="other">Bruker (2004). <italic>APEX2</italic> Bruker AXS Inc., Madison, Wisconsin, USA.</mixed-citation></ref><ref id="bb3"><mixed-citation publication-type="other">Flack, H. D. (1983). <italic>Acta Cryst.</italic> A<bold>39</bold>, 876–881.</mixed-citation></ref><ref id="bb4"><mixed-citation publication-type="other">Huang, Y. G., Wu, B. L., Yuan, D. Q., Xu, Y. Q., Jiang, F. L. & Hong, M. C. (2007). <italic>Inorg. Chem.</italic><bold>46</bold>, 1171–1176.</mixed-citation></ref><ref id="bb5"><mixed-citation publication-type="other">Li, S., Zhang, F.-L., Wang, S.-B. & Bai, H.-L. (2009). <italic>Acta Cryst.</italic><bold>E65</bold>, m410.</mixed-citation></ref><ref id="bb6"><mixed-citation publication-type="other">Sheldrick, G. M. (2008). <italic>Acta Cryst.</italic> A<bold>64</bold>, 112–122.</mixed-citation></ref></ref-list></back><floats-group><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Hydrogen-bond geometry (Å, °)</title></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">O1—H1⋯O12<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.97</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.788 (11)</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">O9—H91⋯O4<sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.83</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.679 (10)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">180</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O9—H92⋯O4<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.99</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.842 (10)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">180</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O10—H101⋯O7<sup>iv</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.83</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.675 (11)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">179</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O10—H102⋯O9<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.14</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.996 (10)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">179</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O11—H111⋯O5</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.02</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.872 (11)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">179</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O11—H112⋯O2<sup>iv</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.91</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.763 (11)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">180</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O12—H121⋯O6<sup>v</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.15</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.004 (12)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">179</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O12—H122⋯O6<sup>vi</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.08</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.933 (12)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">179</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-65-0m411-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-65-0m411-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-65-0m411-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iv) <inline-formula><inline-graphic xlink:href="e-65-0m411-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (v) <inline-formula><inline-graphic xlink:href="e-65-0m411-efi6.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (vi) <inline-formula><inline-graphic xlink:href="e-65-0m411-efi7.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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