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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Poly[[triaqua(μ<sub>3</sub>-4-oxidopyridine-2,6-dicarboxylato)thulium(III)] monohydrate]</title><author><name sortKey="Gao, Zhu Qing" sort="Gao, Zhu Qing" uniqKey="Gao Z" first="Zhu-Qing" last="Gao">Zhu-Qing Gao</name><affiliation><nlm:aff id="a">School of Chemistry and Biology Engineering, Taiyuan University of Science and Technology, Taiyuan 030021,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Lv, Dong Yu" sort="Lv, Dong Yu" uniqKey="Lv D" first="Dong-Yu" last="Lv">Dong-Yu Lv</name><affiliation><nlm:aff id="b">Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu Province, College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Gu, Jin Zhong" sort="Gu, Jin Zhong" uniqKey="Gu J" first="Jin-Zhong" last="Gu">Jin-Zhong Gu</name><affiliation><nlm:aff id="b">Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu Province, College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Li, Hong Jin" sort="Li, Hong Jin" uniqKey="Li H" first="Hong-Jin" last="Li">Hong-Jin Li</name><affiliation><nlm:aff id="a">School of Chemistry and Biology Engineering, Taiyuan University of Science and Technology, Taiyuan 030021,<country>People’s Republic of China</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">21753941</idno><idno type="pmc">3099919</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3099919</idno><idno type="RBID">PMC:3099919</idno><idno type="doi">10.1107/S1600536811007628</idno><date when="2011">2011</date><idno type="wicri:Area/Pmc/Corpus">000351</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000351</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Poly[[triaqua(μ<sub>3</sub>-4-oxidopyridine-2,6-dicarboxylato)thulium(III)] monohydrate]</title><author><name sortKey="Gao, Zhu Qing" sort="Gao, Zhu Qing" uniqKey="Gao Z" first="Zhu-Qing" last="Gao">Zhu-Qing Gao</name><affiliation><nlm:aff id="a">School of Chemistry and Biology Engineering, Taiyuan University of Science and Technology, Taiyuan 030021,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Lv, Dong Yu" sort="Lv, Dong Yu" uniqKey="Lv D" first="Dong-Yu" last="Lv">Dong-Yu Lv</name><affiliation><nlm:aff id="b">Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu Province, College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Gu, Jin Zhong" sort="Gu, Jin Zhong" uniqKey="Gu J" first="Jin-Zhong" last="Gu">Jin-Zhong Gu</name><affiliation><nlm:aff id="b">Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu Province, College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Li, Hong Jin" sort="Li, Hong Jin" uniqKey="Li H" first="Hong-Jin" last="Li">Hong-Jin Li</name><affiliation><nlm:aff id="a">School of Chemistry and Biology Engineering, Taiyuan University of Science and Technology, Taiyuan 030021,<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="2011">2011</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>In the title coordination polymer, {[Tm(C<sub>7</sub>H<sub>2</sub>NO<sub>5</sub>)(H<sub>2</sub>O)<sub>3</sub>]·H<sub>2</sub>O}<sub><italic>n</italic></sub>, the Tm<sup>III</sup> atom is eight-coordinated by a tridentate 4-oxidopyridine-2,6-dicarboxylate trianion, two monodentate anions and three water molecules, forming a distorted bicapped trigonal–prismatic TmNO<sub>7</sub> coordination geometry. The anions bridge adjacent Tm<sup>III</sup> ions into double chains. Adjacent chains are further connected into sheets. O—H⋯O hydrogen bonds involving both coordinated and uncoordinated water molecules generate a three-dimensional supramolecular framework.</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">21753941</article-id><article-id pub-id-type="pmc">3099919</article-id><article-id pub-id-type="publisher-id">pv2392</article-id><article-id pub-id-type="doi">10.1107/S1600536811007628</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536811007628</article-id><article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject></subj-group></article-categories><title-group><article-title>Poly[[triaqua(μ<sub>3</sub>-4-oxidopyridine-2,6-dicarboxylato)thulium(III)] monohydrate]</article-title><alt-title><italic>[Tm(C<sub>7</sub>H<sub>2</sub>NO<sub>5</sub>)(H<sub>2</sub>O)<sub>3</sub>]·H<sub>2</sub>mO</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Gao</surname><given-names>Zhu-Qing</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><contrib contrib-type="author"><name><surname>Lv</surname><given-names>Dong-Yu</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Gu</surname><given-names>Jin-Zhong</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Li</surname><given-names>Hong-Jin</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><aff id="a"><label>a</label>School of Chemistry and Biology Engineering, Taiyuan University of Science and Technology, Taiyuan 030021,<country>People’s Republic of China</country></aff><aff id="b"><label>b</label>Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu Province, College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000,<country>People’s Republic of China</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>zqgao2008@163.com</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>4</month><year>2011</year></pub-date><pub-date pub-type="epub"><day>09</day><month>3</month><year>2011</year></pub-date><pub-date pub-type="pmc-release"><day>09</day><month>3</month><year>2011</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>67</volume><issue>Pt 4</issue><issue-id pub-id-type="publisher-id">e110400</issue-id><fpage>m409</fpage><lpage>m409</lpage><history><date date-type="received"><day>21</day><month>2</month><year>2011</year></date><date date-type="accepted"><day>28</day><month>2</month><year>2011</year></date></history><permissions><copyright-statement>© Gao et al. 2011</copyright-statement><copyright-year>2011</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/S1600536811007628">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>In the title coordination polymer, {[Tm(C<sub>7</sub>H<sub>2</sub>NO<sub>5</sub>)(H<sub>2</sub>O)<sub>3</sub>]·H<sub>2</sub>O}<sub><italic>n</italic></sub>, the Tm<sup>III</sup> atom is eight-coordinated by a tridentate 4-oxidopyridine-2,6-dicarboxylate trianion, two monodentate anions and three water molecules, forming a distorted bicapped trigonal–prismatic TmNO<sub>7</sub> coordination geometry. The anions bridge adjacent Tm<sup>III</sup> ions into double chains. Adjacent chains are further connected into sheets. O—H⋯O hydrogen bonds involving both coordinated and uncoordinated water molecules generate a three-dimensional supramolecular framework.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature</title><p>For the structures and properties of lanthanide coordination compounds including the isotypic Dy and Eu analogues, see: Qin <italic>et al.</italic> (2011<xref ref-type="bibr" rid="bb4"> ▶</xref>); Lv <italic>et al.</italic> (2010<xref ref-type="bibr" rid="bb3"> ▶</xref>); Gao <italic>et al.</italic> (2006<xref ref-type="bibr" rid="bb2"> ▶</xref>). For structures of complexes containing eight-coordinate Tm<sup>III</sup>, see: Qin <italic>et al.</italic> (2011<xref ref-type="bibr" rid="bb4"> ▶</xref>); Tian <italic>et al.</italic> (2009<xref ref-type="bibr" rid="bb6"> ▶</xref>).<chem-struct id="scheme1"><graphic xlink:href="e-67-0m409-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>2</sub>NO<sub>5</sub>)(H<sub>2</sub>O)<sub>3</sub>]·H<sub>2</sub>O</p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 421.09</p></list-item><list-item><p>Monoclinic, <inline-formula><inline-graphic xlink:href="e-67-0m409-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 9.829 (3) Å</p></list-item><list-item><p><italic>b</italic> = 7.559 (2) Å</p></list-item><list-item><p><italic>c</italic> = 15.350 (5) Å</p></list-item><list-item><p>β = 105.589 (3)°</p></list-item><list-item><p><italic>V</italic> = 1098.6 (6) Å<sup>3</sup></p></list-item><list-item><p><italic>Z</italic> = 4</p></list-item><list-item><p>Mo <italic>K</italic>α radiation</p></list-item><list-item><p>μ = 8.12 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 296 K</p></list-item><list-item><p>0.28 × 0.26 × 0.22 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, 2004<xref ref-type="bibr" rid="bb1"> ▶</xref>) <italic>T</italic><sub>min</sub> = 0.118, <italic>T</italic><sub>max</sub> = 0.168</p></list-item><list-item><p>5810 measured reflections</p></list-item><list-item><p>2028 independent reflections</p></list-item><list-item><p>1721 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.038</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>)] = 0.031</p></list-item><list-item><p><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.082</p></list-item><list-item><p><italic>S</italic> = 1.08</p></list-item><list-item><p>2028 reflections</p></list-item><list-item><p>176 parameters</p></list-item><list-item><p>12 restraints</p></list-item><list-item><p>H atoms treated by a mixture of independent and constrained refinement</p></list-item><list-item><p>Δρ<sub>max</sub> = 1.45 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −1.83 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e606"><title></title><p>Data collection: <italic>APEX2</italic> (Bruker, 2004<xref ref-type="bibr" rid="bb1"> ▶</xref>); cell refinement: <italic>SAINT</italic> (Bruker, 2004<xref ref-type="bibr" rid="bb1"> ▶</xref>); data reduction: <italic>SAINT</italic>; program(s) used to solve structure: <italic>SHELXS97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb5"> ▶</xref>); program(s) used to refine structure: <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb5"> ▶</xref>); molecular graphics: <italic>SHELXTL</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb5"> ▶</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-67-0m409-sup1.cif" position="float" xlink:type="simple"><p>Crystal structure: contains datablocks I, global. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536811007628/pv2392sup1.cif">10.1107/S1600536811007628/pv2392sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-67-0m409-sup1.cif" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material content-type="local-data" xlink:href="e-67-0m409-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/S1600536811007628/pv2392Isup2.hkl">10.1107/S1600536811007628/pv2392Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-67-0m409-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?pv2392&file=pv2392sup0.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?pv2392sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?pv2392&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?pv2392">PV2392</ext-link>).</p></fn></fn-group><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>Comment </title><p>The lanthanide coordination polymers have shown not only versatile
architectures but also desirable properties, <italic>e.g.</italic>, luminescent,
magnetic, catalytic, and gas absorption and separation properties
(Qin <italic>et al.</italic>, 2011; Lv <italic>et al.</italic>, 2010). In order to
extend our
investigations in this field, we have designed and synthesized a novel
lanthanide coordination polymer,
{[Tm(C<sub>7</sub>H<sub>2</sub>NO<sub>5</sub>)(H<sub>2</sub>O)<sub>3</sub>].H<sub>2</sub>O}<italic><sub>n</sub></italic>, by choosing
4-oxidopyridine-2,6-dicarboxylicacid as a functional ligand, and report
its crystal structure in this paper.</p><p>The title compound is isotypic with its Dy (Gao <italic>et al.</italic>, 2006)
and
Eu (Lv <italic>et al.</italic>, 2010) analogues. The asymmetrical unit of the the
title complex contains a Tm(III) ion, a 4-oxidopyridine-2,6-dicarboxylate
anion, three coordinated water molecules, and a molecule of water of
crystallization (Fig. 1). The Tm atom is eight-coordinated by seven oxygen
atoms from three anions and three coordinated water molecules and by a
nitrogen atom from a tridentate anion
(the other two anions are monodentate),
forming a distorted bicapped trigonal-prismatic coordination environment.
The Tm–O bond lengths [2.263 (3) - 2.385 (3) Å] are shorter than the
Tm–N bond length [2.430 (4) Å], which is in agreement with the bond
lengths observed in other Tm(III) complexes (Qin <italic>et al.</italic>, 2011;
Tian <italic>et al.</italic>, 2009). The anion adopts a <italic>µ</italic><sub>3</sub>-pentadentate
coordination mode. The anions bridge the adjacent Tm<sup>III</sup> ions to form
infinite double chains (Fig. 2). Adjacent chains are further connected
by the coordination of the anions and Tm(III) ions into two-dimensional
sheets (Fig. 3), which are further extended into a three-dimensional
supramolecular framework through O–H···O hydrogen-bonding interactions
including both coordinated and uncoordinated water molecules (Table 1).</p></sec><sec id="experimental"><title>Experimental </title><p>To a solution of thulium(III)nitrate hexahydrate (0.139 g, 0.3 mmol) in water
(5 ml) was added an aqueous solution (5 ml) of the ligand (0.060 g, 0.3 mmol)
and a drop of triethylamine. The reactants were sealed in a 25-ml
Teflon-lined, stainless-steel Parr bomb. The bomb was heated at 433 K for
3 days. On cooling the solution, single crystals (<italic>ca</italic> 70% yield) were
obtained which were suitable for single crystal X-ray differaction studies.</p></sec><sec id="refinement"><title>Refinement </title><p>The coordinated water H atoms were located in a different Fourier map and were
refined with distance constraints of O–H = 0.83 (3) Å. The free water H
atoms were placed at calculated positions and refined with a riding model,
considering the position of oxygen atoms and the quantity of H atoms. The
carbon-bound H atoms were placed in geometrically idealized positions, with
C–H = 0.93 Å and constrained to ride on their respective parent atoms, with
<italic>U</italic>iso(H) = 1.2 <italic>U</italic>eq(C). The final difference map was esseintially
faetureless with residual electron denisty within 1.0 Å of the Th atom.</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>Drawing of the asymmetric unit of the title complex, showing the atom-labeling scheme. Displacement ellipsoids are drawn at the 30% probability level.</p></caption><graphic xlink:href="e-67-0m409-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>A view of the title structure along the b axis, showing the double chain.</p></caption><graphic xlink:href="e-67-0m409-fig2"></graphic></fig><fig id="Fap3"><label>Fig. 3.</label><caption><p>A view of the unit cell along the a axis, showing the sheet structure of the title complex; H-atoms have been excluded for clarity.</p></caption><graphic xlink:href="e-67-0m409-fig3"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e172"><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>2</sub>NO<sub>5</sub>)(H<sub>2</sub>O)<sub>3</sub>]·H<sub>2</sub>O</td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 800</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 421.09</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 2.546 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">Monoclinic, <italic>P</italic>2<sub>1</sub>/<italic>n</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 2yn</td><td rowspan="1" colspan="1">Cell parameters from 3206 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>a</italic> = 9.829 (3) Å</td><td rowspan="1" colspan="1">θ = 2.2–28.1°</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 7.559 (2) Å</td><td rowspan="1" colspan="1">µ = 8.12 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 15.350 (5) Å</td><td rowspan="1" colspan="1"><italic>T</italic> = 296 K</td></tr><tr><td rowspan="1" colspan="1">β = 105.589 (3)°</td><td rowspan="1" colspan="1">Block, colorless</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 1098.6 (6) Å<sup>3</sup></td><td rowspan="1" colspan="1">0.28 × 0.26 × 0.22 mm</td></tr><tr><td rowspan="1" colspan="1"><italic>Z</italic> = 4</td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e310"><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">2028 independent reflections</td></tr><tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td><td rowspan="1" colspan="1">1721 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> = 0.038</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> = 2.2°</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: multi-scan (<italic>SADABS</italic>; Bruker, 2004)</td><td rowspan="1" colspan="1"><italic>h</italic> = −11→11</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.118, <italic>T</italic><sub>max</sub> = 0.168</td><td rowspan="1" colspan="1"><italic>k</italic> = −9→9</td></tr><tr><td rowspan="1" colspan="1">5810 measured reflections</td><td rowspan="1" colspan="1"><italic>l</italic> = −18→11</td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e427"><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>)] = 0.031</td><td rowspan="1" colspan="1">H atoms treated by a mixture of independent and constrained refinement</td></tr><tr><td rowspan="1" colspan="1"><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.082</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.039<italic>P</italic>)<sup>2</sup> + 1.1506<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> = 1.08</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> = 0.002</td></tr><tr><td rowspan="1" colspan="1">2028 reflections</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 1.45 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">176 parameters</td><td rowspan="1" colspan="1">Δρ<sub>min</sub> = −1.83 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">12 restraints</td><td rowspan="1" colspan="1">Extinction correction: <italic>SHELXL97</italic> (Sheldrick, 2008), Fc<sup>*</sup>=kFc[1+0.001xFc<sup>2</sup>λ<sup>3</sup>/sin(2θ)]<sup>-1/4</sup></td></tr><tr><td rowspan="1" colspan="1">Primary atom site location: structure-invariant direct methods</td><td rowspan="1" colspan="1">Extinction coefficient: 0.0158 (6)</td></tr></table></table-wrap></sec><sec id="specialdetails"><title>Special details</title><table-wrap position="anchor" id="d1e608"><table rules="all" frame="box" style="table-layout:fixed"><tr><td rowspan="1" colspan="1">Experimental. Anal. Calcd for C<sub>7</sub>H<sub>10</sub>TbNO<sub>9</sub>: C, 19.97; H, 2.39; N, 3.33.
Found: C, 20.31; H, 2.47; N, 3.12.</td></tr><tr><td rowspan="1" colspan="1">Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.</td></tr><tr><td rowspan="1" colspan="1">Refinement. Refinement of <italic>F</italic><sup>2</sup> against ALL reflections. The weighted <italic>R</italic>-factor
<italic>wR</italic> and goodness of fit <italic>S</italic> are based on <italic>F</italic><sup>2</sup>, conventional
<italic>R</italic>-factors <italic>R</italic> are based on <italic>F</italic>, with <italic>F</italic> set to zero for
negative <italic>F</italic><sup>2</sup>. The threshold expression of <italic>F</italic><sup>2</sup> >
σ(<italic>F</italic><sup>2</sup>) is used only for calculating <italic>R</italic>-factors(gt) <italic>etc</italic>.
and is not relevant to the choice of reflections for refinement.
<italic>R</italic>-factors based on <italic>F</italic><sup>2</sup> are statistically about twice as large
as those based on <italic>F</italic>, and <italic>R</italic>- factors based on ALL data will be
even larger.</td></tr></table></table-wrap></sec><sec id="tablewrapcoords"><title>Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å<sup>2</sup>)</title><table-wrap position="anchor" id="d1e722"><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">0.498130 (19)</td><td rowspan="1" colspan="1">0.67912 (3)</td><td rowspan="1" colspan="1">0.252028 (12)</td><td rowspan="1" colspan="1">0.00947 (16)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.2175 (5)</td><td rowspan="1" colspan="1">0.9137 (7)</td><td rowspan="1" colspan="1">0.1631 (3)</td><td rowspan="1" colspan="1">0.0156 (11)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.2755 (5)</td><td rowspan="1" colspan="1">0.8881 (6)</td><td rowspan="1" colspan="1">0.0829 (3)</td><td rowspan="1" colspan="1">0.0127 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.2046 (5)</td><td rowspan="1" colspan="1">0.9447 (6)</td><td rowspan="1" colspan="1">−0.0015 (3)</td><td rowspan="1" colspan="1">0.0155 (11)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3</td><td rowspan="1" colspan="1">0.1204</td><td rowspan="1" colspan="1">1.0072</td><td rowspan="1" colspan="1">−0.0105</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">0.2614 (5)</td><td rowspan="1" colspan="1">0.9069 (6)</td><td rowspan="1" colspan="1">−0.0753 (3)</td><td rowspan="1" colspan="1">0.0121 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.3907 (5)</td><td rowspan="1" colspan="1">0.8160 (6)</td><td rowspan="1" colspan="1">−0.0544 (3)</td><td rowspan="1" colspan="1">0.0132 (11)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H5</td><td rowspan="1" colspan="1">0.4336</td><td rowspan="1" colspan="1">0.7888</td><td rowspan="1" colspan="1">−0.0999</td><td rowspan="1" colspan="1">0.016*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.4537 (5)</td><td rowspan="1" colspan="1">0.7675 (6)</td><td rowspan="1" colspan="1">0.0335 (3)</td><td rowspan="1" colspan="1">0.0123 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.5906 (5)</td><td rowspan="1" colspan="1">0.6682 (6)</td><td rowspan="1" colspan="1">0.0630 (4)</td><td rowspan="1" colspan="1">0.0132 (11)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.3961 (5)</td><td rowspan="1" colspan="1">0.8002 (5)</td><td rowspan="1" colspan="1">0.1020 (3)</td><td rowspan="1" colspan="1">0.0125 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.2806 (4)</td><td rowspan="1" colspan="1">0.8294 (5)</td><td rowspan="1" colspan="1">0.2333 (3)</td><td rowspan="1" colspan="1">0.0242 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.1121 (4)</td><td rowspan="1" colspan="1">1.0091 (5)</td><td rowspan="1" colspan="1">0.1562 (2)</td><td rowspan="1" colspan="1">0.0190 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.1933 (4)</td><td rowspan="1" colspan="1">0.9514 (5)</td><td rowspan="1" colspan="1">−0.1587 (2)</td><td rowspan="1" colspan="1">0.0173 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.6311 (4)</td><td rowspan="1" colspan="1">0.6267 (5)</td><td rowspan="1" colspan="1">0.1454 (2)</td><td rowspan="1" colspan="1">0.0168 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.6587 (4)</td><td rowspan="1" colspan="1">0.6359 (5)</td><td rowspan="1" colspan="1">0.0068 (2)</td><td rowspan="1" colspan="1">0.0212 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.6355 (4)</td><td rowspan="1" colspan="1">0.9322 (5)</td><td rowspan="1" colspan="1">0.2582 (3)</td><td rowspan="1" colspan="1">0.0251 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O7</td><td rowspan="1" colspan="1">0.3975 (5)</td><td rowspan="1" colspan="1">0.4312 (5)</td><td rowspan="1" colspan="1">0.1720 (3)</td><td rowspan="1" colspan="1">0.0269 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4W</td><td rowspan="1" colspan="1">0.3923</td><td rowspan="1" colspan="1">0.3823</td><td rowspan="1" colspan="1">0.1140</td><td rowspan="1" colspan="1">0.032*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O8</td><td rowspan="1" colspan="1">0.5064 (5)</td><td rowspan="1" colspan="1">0.8348 (4)</td><td rowspan="1" colspan="1">0.3875 (3)</td><td rowspan="1" colspan="1">0.0232 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H5W</td><td rowspan="1" colspan="1">0.4593</td><td rowspan="1" colspan="1">0.8051</td><td rowspan="1" colspan="1">0.4279</td><td rowspan="1" colspan="1">0.028*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6W</td><td rowspan="1" colspan="1">0.5247</td><td rowspan="1" colspan="1">0.9565</td><td rowspan="1" colspan="1">0.4025</td><td rowspan="1" colspan="1">0.028*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O9</td><td rowspan="1" colspan="1">0.5599 (5)</td><td rowspan="1" colspan="1">0.1768 (5)</td><td rowspan="1" colspan="1">0.4284 (3)</td><td rowspan="1" colspan="1">0.0386 (12)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H7W</td><td rowspan="1" colspan="1">0.6306</td><td rowspan="1" colspan="1">0.1698</td><td rowspan="1" colspan="1">0.4728</td><td rowspan="1" colspan="1">0.046*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H8W</td><td rowspan="1" colspan="1">0.5610</td><td rowspan="1" colspan="1">0.2542</td><td rowspan="1" colspan="1">0.3853</td><td rowspan="1" colspan="1">0.046*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1W</td><td rowspan="1" colspan="1">0.689 (5)</td><td rowspan="1" colspan="1">0.940 (7)</td><td rowspan="1" colspan="1">0.218 (3)</td><td rowspan="1" colspan="1">0.018 (14)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2W</td><td rowspan="1" colspan="1">0.689 (5)</td><td rowspan="1" colspan="1">0.964 (7)</td><td rowspan="1" colspan="1">0.307 (3)</td><td rowspan="1" colspan="1">0.017 (16)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3W</td><td rowspan="1" colspan="1">0.318 (5)</td><td rowspan="1" colspan="1">0.393 (6)</td><td rowspan="1" colspan="1">0.184 (3)</td><td rowspan="1" colspan="1">0.012 (13)*</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="d1e1108"><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">0.0065 (2)</td><td rowspan="1" colspan="1">0.0139 (2)</td><td rowspan="1" colspan="1">0.0060 (2)</td><td rowspan="1" colspan="1">0.00015 (7)</td><td rowspan="1" colspan="1">−0.00175 (13)</td><td rowspan="1" colspan="1">0.00069 (7)</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.010 (3)</td><td rowspan="1" colspan="1">0.020 (3)</td><td rowspan="1" colspan="1">0.014 (3)</td><td rowspan="1" colspan="1">0.002 (2)</td><td rowspan="1" colspan="1">−0.002 (2)</td><td rowspan="1" colspan="1">−0.001 (2)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.010 (3)</td><td rowspan="1" colspan="1">0.018 (2)</td><td rowspan="1" colspan="1">0.010 (3)</td><td rowspan="1" colspan="1">0.001 (2)</td><td rowspan="1" colspan="1">0.001 (2)</td><td rowspan="1" colspan="1">−0.001 (2)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.011 (3)</td><td rowspan="1" colspan="1">0.018 (3)</td><td rowspan="1" colspan="1">0.016 (3)</td><td rowspan="1" colspan="1">0.004 (2)</td><td rowspan="1" colspan="1">0.001 (2)</td><td rowspan="1" colspan="1">0.003 (2)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.008 (3)</td><td rowspan="1" colspan="1">0.016 (2)</td><td rowspan="1" colspan="1">0.011 (3)</td><td rowspan="1" colspan="1">−0.0047 (19)</td><td rowspan="1" colspan="1">−0.001 (2)</td><td rowspan="1" colspan="1">0.003 (2)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.010 (3)</td><td rowspan="1" colspan="1">0.019 (3)</td><td rowspan="1" colspan="1">0.010 (3)</td><td rowspan="1" colspan="1">−0.0025 (19)</td><td rowspan="1" colspan="1">0.001 (2)</td><td rowspan="1" colspan="1">−0.0009 (19)</td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.014 (3)</td><td rowspan="1" colspan="1">0.013 (2)</td><td rowspan="1" colspan="1">0.010 (3)</td><td rowspan="1" colspan="1">0.000 (2)</td><td rowspan="1" colspan="1">0.003 (2)</td><td rowspan="1" colspan="1">−0.001 (2)</td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.007 (3)</td><td rowspan="1" colspan="1">0.015 (2)</td><td rowspan="1" colspan="1">0.016 (3)</td><td rowspan="1" colspan="1">−0.0042 (19)</td><td rowspan="1" colspan="1">0.001 (2)</td><td rowspan="1" colspan="1">−0.004 (2)</td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.007 (2)</td><td rowspan="1" colspan="1">0.019 (2)</td><td rowspan="1" colspan="1">0.011 (2)</td><td rowspan="1" colspan="1">0.0006 (17)</td><td rowspan="1" colspan="1">0.0003 (19)</td><td rowspan="1" colspan="1">0.0006 (16)</td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.019 (2)</td><td rowspan="1" colspan="1">0.041 (2)</td><td rowspan="1" colspan="1">0.012 (2)</td><td rowspan="1" colspan="1">0.0165 (16)</td><td rowspan="1" colspan="1">0.0038 (18)</td><td rowspan="1" colspan="1">0.0091 (16)</td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.017 (2)</td><td rowspan="1" colspan="1">0.0239 (19)</td><td rowspan="1" colspan="1">0.015 (2)</td><td rowspan="1" colspan="1">0.0084 (16)</td><td rowspan="1" colspan="1">0.0027 (16)</td><td rowspan="1" colspan="1">0.0000 (15)</td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.015 (2)</td><td rowspan="1" colspan="1">0.025 (2)</td><td rowspan="1" colspan="1">0.008 (2)</td><td rowspan="1" colspan="1">−0.0046 (15)</td><td rowspan="1" colspan="1">−0.0036 (16)</td><td rowspan="1" colspan="1">0.0028 (14)</td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.013 (2)</td><td rowspan="1" colspan="1">0.0250 (19)</td><td rowspan="1" colspan="1">0.011 (2)</td><td rowspan="1" colspan="1">0.0046 (16)</td><td rowspan="1" colspan="1">0.0015 (15)</td><td rowspan="1" colspan="1">0.0032 (15)</td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.017 (2)</td><td rowspan="1" colspan="1">0.035 (2)</td><td rowspan="1" colspan="1">0.011 (2)</td><td rowspan="1" colspan="1">0.0074 (17)</td><td rowspan="1" colspan="1">0.0034 (16)</td><td rowspan="1" colspan="1">0.0002 (16)</td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.028 (3)</td><td rowspan="1" colspan="1">0.032 (2)</td><td rowspan="1" colspan="1">0.015 (2)</td><td rowspan="1" colspan="1">−0.0193 (18)</td><td rowspan="1" colspan="1">0.006 (2)</td><td rowspan="1" colspan="1">−0.0063 (18)</td></tr><tr><td rowspan="1" colspan="1">O7</td><td rowspan="1" colspan="1">0.037 (3)</td><td rowspan="1" colspan="1">0.030 (2)</td><td rowspan="1" colspan="1">0.018 (2)</td><td rowspan="1" colspan="1">−0.0158 (19)</td><td rowspan="1" colspan="1">0.013 (2)</td><td rowspan="1" colspan="1">−0.0105 (17)</td></tr><tr><td rowspan="1" colspan="1">O8</td><td rowspan="1" colspan="1">0.031 (3)</td><td rowspan="1" colspan="1">0.022 (2)</td><td rowspan="1" colspan="1">0.018 (2)</td><td rowspan="1" colspan="1">−0.0030 (16)</td><td rowspan="1" colspan="1">0.008 (2)</td><td rowspan="1" colspan="1">−0.0017 (15)</td></tr><tr><td rowspan="1" colspan="1">O9</td><td rowspan="1" colspan="1">0.027 (3)</td><td rowspan="1" colspan="1">0.027 (2)</td><td rowspan="1" colspan="1">0.055 (3)</td><td rowspan="1" colspan="1">−0.0055 (17)</td><td rowspan="1" colspan="1">−0.001 (2)</td><td rowspan="1" colspan="1">−0.0030 (19)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, °)</title><table-wrap position="anchor" id="d1e1468"><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—O3<sup>i</sup></td><td rowspan="1" colspan="1">2.263 (3)</td><td rowspan="1" colspan="1">C5—C6</td><td rowspan="1" colspan="1">1.374 (7)</td></tr><tr><td rowspan="1" colspan="1">Tm1—O7</td><td rowspan="1" colspan="1">2.312 (4)</td><td rowspan="1" colspan="1">C5—H5</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">Tm1—O6</td><td rowspan="1" colspan="1">2.329 (4)</td><td rowspan="1" colspan="1">C6—N1</td><td rowspan="1" colspan="1">1.345 (6)</td></tr><tr><td rowspan="1" colspan="1">Tm1—O1</td><td rowspan="1" colspan="1">2.369 (4)</td><td rowspan="1" colspan="1">C6—C7</td><td rowspan="1" colspan="1">1.501 (7)</td></tr><tr><td rowspan="1" colspan="1">Tm1—O8</td><td rowspan="1" colspan="1">2.372 (4)</td><td rowspan="1" colspan="1">C7—O5</td><td rowspan="1" colspan="1">1.250 (6)</td></tr><tr><td rowspan="1" colspan="1">Tm1—O2<sup>ii</sup></td><td rowspan="1" colspan="1">2.372 (3)</td><td rowspan="1" colspan="1">C7—O4</td><td rowspan="1" colspan="1">1.260 (6)</td></tr><tr><td rowspan="1" colspan="1">Tm1—O4</td><td rowspan="1" colspan="1">2.385 (3)</td><td rowspan="1" colspan="1">O2—Tm1<sup>iii</sup></td><td rowspan="1" colspan="1">2.372 (3)</td></tr><tr><td rowspan="1" colspan="1">Tm1—N1</td><td rowspan="1" colspan="1">2.430 (4)</td><td rowspan="1" colspan="1">O3—Tm1<sup>iv</sup></td><td rowspan="1" colspan="1">2.263 (3)</td></tr><tr><td rowspan="1" colspan="1">C1—O2</td><td rowspan="1" colspan="1">1.243 (6)</td><td rowspan="1" colspan="1">O6—H1W</td><td rowspan="1" colspan="1">0.91 (4)</td></tr><tr><td rowspan="1" colspan="1">C1—O1</td><td rowspan="1" colspan="1">1.262 (6)</td><td rowspan="1" colspan="1">O6—H2W</td><td rowspan="1" colspan="1">0.83 (4)</td></tr><tr><td rowspan="1" colspan="1">C1—C2</td><td rowspan="1" colspan="1">1.502 (7)</td><td rowspan="1" colspan="1">O7—H4W</td><td rowspan="1" colspan="1">0.9517</td></tr><tr><td rowspan="1" colspan="1">C2—N1</td><td rowspan="1" colspan="1">1.321 (6)</td><td rowspan="1" colspan="1">O7—H3W</td><td rowspan="1" colspan="1">0.90 (3)</td></tr><tr><td rowspan="1" colspan="1">C2—C3</td><td rowspan="1" colspan="1">1.364 (7)</td><td rowspan="1" colspan="1">O8—H5W</td><td rowspan="1" colspan="1">0.8963</td></tr><tr><td rowspan="1" colspan="1">C3—C4</td><td rowspan="1" colspan="1">1.421 (7)</td><td rowspan="1" colspan="1">O8—H6W</td><td rowspan="1" colspan="1">0.9533</td></tr><tr><td rowspan="1" colspan="1">C3—H3</td><td rowspan="1" colspan="1">0.9300</td><td rowspan="1" colspan="1">O9—H7W</td><td rowspan="1" colspan="1">0.8345</td></tr><tr><td rowspan="1" colspan="1">C4—O3</td><td rowspan="1" colspan="1">1.318 (6)</td><td rowspan="1" colspan="1">O9—H8W</td><td rowspan="1" colspan="1">0.8850</td></tr><tr><td rowspan="1" colspan="1">C4—C5</td><td rowspan="1" colspan="1">1.404 (7)</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">O3<sup>i</sup>—Tm1—O7</td><td rowspan="1" colspan="1">98.07 (13)</td><td rowspan="1" colspan="1">C3—C2—C1</td><td rowspan="1" colspan="1">121.9 (5)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>i</sup>—Tm1—O6</td><td rowspan="1" colspan="1">86.88 (14)</td><td rowspan="1" colspan="1">C2—C3—C4</td><td rowspan="1" colspan="1">119.0 (5)</td></tr><tr><td rowspan="1" colspan="1">O7—Tm1—O6</td><td rowspan="1" colspan="1">147.98 (14)</td><td rowspan="1" colspan="1">C2—C3—H3</td><td rowspan="1" colspan="1">120.5</td></tr><tr><td rowspan="1" colspan="1">O3<sup>i</sup>—Tm1—O1</td><td rowspan="1" colspan="1">150.82 (12)</td><td rowspan="1" colspan="1">C4—C3—H3</td><td rowspan="1" colspan="1">120.5</td></tr><tr><td rowspan="1" colspan="1">O7—Tm1—O1</td><td rowspan="1" colspan="1">94.66 (15)</td><td rowspan="1" colspan="1">O3—C4—C5</td><td rowspan="1" colspan="1">122.6 (4)</td></tr><tr><td rowspan="1" colspan="1">O6—Tm1—O1</td><td rowspan="1" colspan="1">96.05 (14)</td><td rowspan="1" colspan="1">O3—C4—C3</td><td rowspan="1" colspan="1">121.2 (5)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>i</sup>—Tm1—O8</td><td rowspan="1" colspan="1">82.05 (13)</td><td rowspan="1" colspan="1">C5—C4—C3</td><td rowspan="1" colspan="1">116.2 (4)</td></tr><tr><td rowspan="1" colspan="1">O7—Tm1—O8</td><td rowspan="1" colspan="1">141.00 (13)</td><td rowspan="1" colspan="1">C6—C5—C4</td><td rowspan="1" colspan="1">119.8 (5)</td></tr><tr><td rowspan="1" colspan="1">O6—Tm1—O8</td><td rowspan="1" colspan="1">70.96 (13)</td><td rowspan="1" colspan="1">C6—C5—H5</td><td rowspan="1" colspan="1">120.1</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—O8</td><td rowspan="1" colspan="1">71.66 (14)</td><td rowspan="1" colspan="1">C4—C5—H5</td><td rowspan="1" colspan="1">120.1</td></tr><tr><td rowspan="1" colspan="1">O3<sup>i</sup>—Tm1—O2<sup>ii</sup></td><td rowspan="1" colspan="1">81.52 (13)</td><td rowspan="1" colspan="1">N1—C6—C5</td><td rowspan="1" colspan="1">123.1 (5)</td></tr><tr><td rowspan="1" colspan="1">O7—Tm1—O2<sup>ii</sup></td><td rowspan="1" colspan="1">71.23 (12)</td><td rowspan="1" colspan="1">N1—C6—C7</td><td rowspan="1" colspan="1">112.8 (4)</td></tr><tr><td rowspan="1" colspan="1">O6—Tm1—O2<sup>ii</sup></td><td rowspan="1" colspan="1">140.63 (13)</td><td rowspan="1" colspan="1">C5—C6—C7</td><td rowspan="1" colspan="1">124.1 (4)</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—O2<sup>ii</sup></td><td rowspan="1" colspan="1">77.90 (13)</td><td rowspan="1" colspan="1">O5—C7—O4</td><td rowspan="1" colspan="1">124.2 (5)</td></tr><tr><td rowspan="1" colspan="1">O8—Tm1—O2<sup>ii</sup></td><td rowspan="1" colspan="1">70.24 (12)</td><td rowspan="1" colspan="1">O5—C7—C6</td><td rowspan="1" colspan="1">119.5 (5)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>i</sup>—Tm1—O4</td><td rowspan="1" colspan="1">79.12 (12)</td><td rowspan="1" colspan="1">O4—C7—C6</td><td rowspan="1" colspan="1">116.3 (4)</td></tr><tr><td rowspan="1" colspan="1">O7—Tm1—O4</td><td rowspan="1" colspan="1">74.67 (13)</td><td rowspan="1" colspan="1">C2—N1—C6</td><td rowspan="1" colspan="1">117.4 (4)</td></tr><tr><td rowspan="1" colspan="1">O6—Tm1—O4</td><td rowspan="1" colspan="1">75.29 (13)</td><td rowspan="1" colspan="1">C2—N1—Tm1</td><td rowspan="1" colspan="1">121.1 (3)</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—O4</td><td rowspan="1" colspan="1">129.75 (12)</td><td rowspan="1" colspan="1">C6—N1—Tm1</td><td rowspan="1" colspan="1">121.3 (3)</td></tr><tr><td rowspan="1" colspan="1">O8—Tm1—O4</td><td rowspan="1" colspan="1">141.98 (13)</td><td rowspan="1" colspan="1">C1—O1—Tm1</td><td rowspan="1" colspan="1">124.5 (3)</td></tr><tr><td rowspan="1" colspan="1">O2<sup>ii</sup>—Tm1—O4</td><td rowspan="1" colspan="1">137.63 (11)</td><td rowspan="1" colspan="1">C1—O2—Tm1<sup>iii</sup></td><td rowspan="1" colspan="1">140.1 (3)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>i</sup>—Tm1—N1</td><td rowspan="1" colspan="1">143.61 (13)</td><td rowspan="1" colspan="1">C4—O3—Tm1<sup>iv</sup></td><td rowspan="1" colspan="1">127.1 (3)</td></tr><tr><td rowspan="1" colspan="1">O7—Tm1—N1</td><td rowspan="1" colspan="1">78.04 (14)</td><td rowspan="1" colspan="1">C7—O4—Tm1</td><td rowspan="1" colspan="1">124.4 (3)</td></tr><tr><td rowspan="1" colspan="1">O6—Tm1—N1</td><td rowspan="1" colspan="1">79.41 (14)</td><td rowspan="1" colspan="1">Tm1—O6—H1W</td><td rowspan="1" colspan="1">117 (3)</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—N1</td><td rowspan="1" colspan="1">64.89 (13)</td><td rowspan="1" colspan="1">Tm1—O6—H2W</td><td rowspan="1" colspan="1">120 (4)</td></tr><tr><td rowspan="1" colspan="1">O8—Tm1—N1</td><td rowspan="1" colspan="1">123.52 (13)</td><td rowspan="1" colspan="1">H1W—O6—H2W</td><td rowspan="1" colspan="1">104 (4)</td></tr><tr><td rowspan="1" colspan="1">O2<sup>ii</sup>—Tm1—N1</td><td rowspan="1" colspan="1">128.94 (14)</td><td rowspan="1" colspan="1">Tm1—O7—H4W</td><td rowspan="1" colspan="1">136.0</td></tr><tr><td rowspan="1" colspan="1">O4—Tm1—N1</td><td rowspan="1" colspan="1">64.86 (13)</td><td rowspan="1" colspan="1">Tm1—O7—H3W</td><td rowspan="1" colspan="1">115 (3)</td></tr><tr><td rowspan="1" colspan="1">O2—C1—O1</td><td rowspan="1" colspan="1">124.9 (5)</td><td rowspan="1" colspan="1">H4W—O7—H3W</td><td rowspan="1" colspan="1">103.9</td></tr><tr><td rowspan="1" colspan="1">O2—C1—C2</td><td rowspan="1" colspan="1">119.8 (4)</td><td rowspan="1" colspan="1">Tm1—O8—H5W</td><td rowspan="1" colspan="1">125.4</td></tr><tr><td rowspan="1" colspan="1">O1—C1—C2</td><td rowspan="1" colspan="1">115.3 (4)</td><td rowspan="1" colspan="1">Tm1—O8—H6W</td><td rowspan="1" colspan="1">130.5</td></tr><tr><td rowspan="1" colspan="1">N1—C2—C3</td><td rowspan="1" colspan="1">124.6 (5)</td><td rowspan="1" colspan="1">H5W—O8—H6W</td><td rowspan="1" colspan="1">100.0</td></tr><tr><td rowspan="1" colspan="1">N1—C2—C1</td><td rowspan="1" colspan="1">113.5 (4)</td><td rowspan="1" colspan="1">H7W—O9—H8W</td><td rowspan="1" colspan="1">118.5</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">O2—C1—C2—N1</td><td rowspan="1" colspan="1">172.9 (5)</td><td rowspan="1" colspan="1">O4—Tm1—N1—C2</td><td rowspan="1" colspan="1">180.0 (4)</td></tr><tr><td rowspan="1" colspan="1">O1—C1—C2—N1</td><td rowspan="1" colspan="1">−8.8 (6)</td><td rowspan="1" colspan="1">O3<sup>i</sup>—Tm1—N1—C6</td><td rowspan="1" colspan="1">14.6 (5)</td></tr><tr><td rowspan="1" colspan="1">O2—C1—C2—C3</td><td rowspan="1" colspan="1">−9.9 (7)</td><td rowspan="1" colspan="1">O7—Tm1—N1—C6</td><td rowspan="1" colspan="1">−72.8 (4)</td></tr><tr><td rowspan="1" colspan="1">O1—C1—C2—C3</td><td rowspan="1" colspan="1">168.4 (5)</td><td rowspan="1" colspan="1">O6—Tm1—N1—C6</td><td rowspan="1" colspan="1">84.3 (4)</td></tr><tr><td rowspan="1" colspan="1">N1—C2—C3—C4</td><td rowspan="1" colspan="1">0.6 (7)</td><td rowspan="1" colspan="1">O1—Tm1—N1—C6</td><td rowspan="1" colspan="1">−173.8 (4)</td></tr><tr><td rowspan="1" colspan="1">C1—C2—C3—C4</td><td rowspan="1" colspan="1">−176.2 (4)</td><td rowspan="1" colspan="1">O8—Tm1—N1—C6</td><td rowspan="1" colspan="1">142.8 (3)</td></tr><tr><td rowspan="1" colspan="1">C2—C3—C4—O3</td><td rowspan="1" colspan="1">176.7 (4)</td><td rowspan="1" colspan="1">O2<sup>ii</sup>—Tm1—N1—C6</td><td rowspan="1" colspan="1">−126.4 (4)</td></tr><tr><td rowspan="1" colspan="1">C2—C3—C4—C5</td><td rowspan="1" colspan="1">−1.6 (7)</td><td rowspan="1" colspan="1">O4—Tm1—N1—C6</td><td rowspan="1" colspan="1">5.7 (3)</td></tr><tr><td rowspan="1" colspan="1">O3—C4—C5—C6</td><td rowspan="1" colspan="1">−177.6 (4)</td><td rowspan="1" colspan="1">O2—C1—O1—Tm1</td><td rowspan="1" colspan="1">−171.5 (4)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C5—C6</td><td rowspan="1" colspan="1">0.7 (7)</td><td rowspan="1" colspan="1">C2—C1—O1—Tm1</td><td rowspan="1" colspan="1">10.3 (6)</td></tr><tr><td rowspan="1" colspan="1">C4—C5—C6—N1</td><td rowspan="1" colspan="1">1.2 (7)</td><td rowspan="1" colspan="1">O3<sup>i</sup>—Tm1—O1—C1</td><td rowspan="1" colspan="1">163.5 (4)</td></tr><tr><td rowspan="1" colspan="1">C4—C5—C6—C7</td><td rowspan="1" colspan="1">179.2 (4)</td><td rowspan="1" colspan="1">O7—Tm1—O1—C1</td><td rowspan="1" colspan="1">−80.7 (4)</td></tr><tr><td rowspan="1" colspan="1">N1—C6—C7—O5</td><td rowspan="1" colspan="1">−176.9 (4)</td><td rowspan="1" colspan="1">O6—Tm1—O1—C1</td><td rowspan="1" colspan="1">69.1 (4)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—C7—O5</td><td rowspan="1" colspan="1">5.0 (7)</td><td rowspan="1" colspan="1">O8—Tm1—O1—C1</td><td rowspan="1" colspan="1">136.7 (4)</td></tr><tr><td rowspan="1" colspan="1">N1—C6—C7—O4</td><td rowspan="1" colspan="1">1.3 (6)</td><td rowspan="1" colspan="1">O2<sup>ii</sup>—Tm1—O1—C1</td><td rowspan="1" colspan="1">−150.3 (4)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—C7—O4</td><td rowspan="1" colspan="1">−176.9 (4)</td><td rowspan="1" colspan="1">O4—Tm1—O1—C1</td><td rowspan="1" colspan="1">−6.8 (5)</td></tr><tr><td rowspan="1" colspan="1">C3—C2—N1—C6</td><td rowspan="1" colspan="1">1.3 (7)</td><td rowspan="1" colspan="1">N1—Tm1—O1—C1</td><td rowspan="1" colspan="1">−6.2 (4)</td></tr><tr><td rowspan="1" colspan="1">C1—C2—N1—C6</td><td rowspan="1" colspan="1">178.4 (4)</td><td rowspan="1" colspan="1">O1—C1—O2—Tm1<sup>iii</sup></td><td rowspan="1" colspan="1">25.6 (9)</td></tr><tr><td rowspan="1" colspan="1">C3—C2—N1—Tm1</td><td rowspan="1" colspan="1">−173.2 (4)</td><td rowspan="1" colspan="1">C2—C1—O2—Tm1<sup>iii</sup></td><td rowspan="1" colspan="1">−156.3 (4)</td></tr><tr><td rowspan="1" colspan="1">C1—C2—N1—Tm1</td><td rowspan="1" colspan="1">3.9 (6)</td><td rowspan="1" colspan="1">C5—C4—O3—Tm1<sup>iv</sup></td><td rowspan="1" colspan="1">104.5 (5)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—N1—C2</td><td rowspan="1" colspan="1">−2.2 (7)</td><td rowspan="1" colspan="1">C3—C4—O3—Tm1<sup>iv</sup></td><td rowspan="1" colspan="1">−73.7 (5)</td></tr><tr><td rowspan="1" colspan="1">C7—C6—N1—C2</td><td rowspan="1" colspan="1">179.6 (4)</td><td rowspan="1" colspan="1">O5—C7—O4—Tm1</td><td rowspan="1" colspan="1">−177.8 (3)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—N1—Tm1</td><td rowspan="1" colspan="1">172.3 (4)</td><td rowspan="1" colspan="1">C6—C7—O4—Tm1</td><td rowspan="1" colspan="1">4.1 (6)</td></tr><tr><td rowspan="1" colspan="1">C7—C6—N1—Tm1</td><td rowspan="1" colspan="1">−5.9 (5)</td><td rowspan="1" colspan="1">O3<sup>i</sup>—Tm1—O4—C7</td><td rowspan="1" colspan="1">−179.8 (4)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>i</sup>—Tm1—N1—C2</td><td rowspan="1" colspan="1">−171.1 (3)</td><td rowspan="1" colspan="1">O7—Tm1—O4—C7</td><td rowspan="1" colspan="1">78.6 (4)</td></tr><tr><td rowspan="1" colspan="1">O7—Tm1—N1—C2</td><td rowspan="1" colspan="1">101.5 (4)</td><td rowspan="1" colspan="1">O6—Tm1—O4—C7</td><td rowspan="1" colspan="1">−90.2 (4)</td></tr><tr><td rowspan="1" colspan="1">O6—Tm1—N1—C2</td><td rowspan="1" colspan="1">−101.4 (4)</td><td rowspan="1" colspan="1">O1—Tm1—O4—C7</td><td rowspan="1" colspan="1">−4.6 (4)</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1—N1—C2</td><td rowspan="1" colspan="1">0.5 (4)</td><td rowspan="1" colspan="1">O8—Tm1—O4—C7</td><td rowspan="1" colspan="1">−118.1 (4)</td></tr><tr><td rowspan="1" colspan="1">O8—Tm1—N1—C2</td><td rowspan="1" colspan="1">−42.9 (4)</td><td rowspan="1" colspan="1">O2<sup>ii</sup>—Tm1—O4—C7</td><td rowspan="1" colspan="1">115.9 (4)</td></tr><tr><td rowspan="1" colspan="1">O2<sup>ii</sup>—Tm1—N1—C2</td><td rowspan="1" colspan="1">47.9 (4)</td><td rowspan="1" colspan="1">N1—Tm1—O4—C7</td><td rowspan="1" colspan="1">−5.1 (3)</td></tr></table></table-wrap><p>Symmetry codes: (i) <italic>x</italic>+1/2, −<italic>y</italic>+3/2, <italic>z</italic>+1/2; (ii) −<italic>x</italic>+1/2, <italic>y</italic>−1/2, −<italic>z</italic>+1/2; (iii) −<italic>x</italic>+1/2, <italic>y</italic>+1/2, −<italic>z</italic>+1/2; (iv) <italic>x</italic>−1/2, −<italic>y</italic>+3/2, <italic>z</italic>−1/2.</p></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, °)</title><table-wrap position="anchor" id="d1e2400"><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">O9—H8W···O2<sup>ii</sup></td><td rowspan="1" colspan="1">0.88</td><td rowspan="1" colspan="1">2.54</td><td rowspan="1" colspan="1">3.111 (6)</td><td rowspan="1" colspan="1">123</td></tr><tr><td rowspan="1" colspan="1">O9—H7W···O5<sup>v</sup></td><td rowspan="1" colspan="1">0.83</td><td rowspan="1" colspan="1">2.03</td><td rowspan="1" colspan="1">2.694 (6)</td><td rowspan="1" colspan="1">137</td></tr><tr><td rowspan="1" colspan="1">O8—H6W···O9<sup>vi</sup></td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">1.73</td><td rowspan="1" colspan="1">2.679 (5)</td><td rowspan="1" colspan="1">179</td></tr><tr><td rowspan="1" colspan="1">O8—H5W···O9<sup>vii</sup></td><td rowspan="1" colspan="1">0.90</td><td rowspan="1" colspan="1">2.27</td><td rowspan="1" colspan="1">3.068 (6)</td><td rowspan="1" colspan="1">148</td></tr><tr><td rowspan="1" colspan="1">O7—H4W···O5<sup>viii</sup></td><td rowspan="1" colspan="1">0.95</td><td rowspan="1" colspan="1">1.79</td><td rowspan="1" colspan="1">2.697 (5)</td><td rowspan="1" colspan="1">158</td></tr><tr><td rowspan="1" colspan="1">O7—H3W···O1<sup>ii</sup></td><td rowspan="1" colspan="1">0.90 (3)</td><td rowspan="1" colspan="1">1.85 (3)</td><td rowspan="1" colspan="1">2.672 (5)</td><td rowspan="1" colspan="1">151 (5)</td></tr><tr><td rowspan="1" colspan="1">O6—H2W···O4<sup>ix</sup></td><td rowspan="1" colspan="1">0.83 (4)</td><td rowspan="1" colspan="1">2.11 (5)</td><td rowspan="1" colspan="1">2.791 (5)</td><td rowspan="1" colspan="1">139 (5)</td></tr><tr><td rowspan="1" colspan="1">O6—H1W···O3<sup>x</sup></td><td rowspan="1" colspan="1">0.91 (4)</td><td rowspan="1" colspan="1">1.84 (4)</td><td rowspan="1" colspan="1">2.706 (5)</td><td rowspan="1" colspan="1">156 (4)</td></tr></table></table-wrap><p>Symmetry codes: (ii) −<italic>x</italic>+1/2, <italic>y</italic>−1/2, −<italic>z</italic>+1/2; (v) −<italic>x</italic>+3/2, <italic>y</italic>−1/2, −<italic>z</italic>+1/2; (vi) <italic>x</italic>, <italic>y</italic>+1, <italic>z</italic>; (vii) −<italic>x</italic>+1, −<italic>y</italic>+1, −<italic>z</italic>+1; (viii) −<italic>x</italic>+1, −<italic>y</italic>+1, −<italic>z</italic>; (ix) −<italic>x</italic>+3/2, <italic>y</italic>+1/2, −<italic>z</italic>+1/2; (x) −<italic>x</italic>+1, −<italic>y</italic>+2, −<italic>z</italic>.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Bruker (2004). <italic>APEX2</italic>, <italic>SAINT</italic> and <italic>SADABS</italic> Bruker AXS Inc., Madison, Wisconsin, USA.</mixed-citation></ref><ref id="bb2"><mixed-citation publication-type="other">Gao, H. L., Yi, L., Zhao, B., Zhao, X. Q., Cheng, P., Liao, D. Z. & Yan, S. P. (2006). <italic>Inorg. Chem.</italic>
<bold>45</bold>, 5980–5988.</mixed-citation></ref><ref id="bb3"><mixed-citation publication-type="other">Lv, D.-Y., Gao, Z.-Q. & Gu, J.-Z. (2010). <italic>Acta Cryst.</italic> E<bold>66</bold>, m1694–m1695.</mixed-citation></ref><ref id="bb4"><mixed-citation publication-type="other">Qin, J. S., Du, D. Y., Chen, L., Sun, X. Y., Lan, Y. Q. & Su, Z. M. (2011). <italic>J. Solid State Chem.</italic>
<bold>184</bold>, 373–378.</mixed-citation></ref><ref id="bb5"><mixed-citation publication-type="other">Sheldrick, G. M. (2008). <italic>Acta Cryst.</italic> A<bold>64</bold>, 112–122.</mixed-citation></ref><ref id="bb6"><mixed-citation publication-type="other">Tian, Y. P., Li, L., Zhou, Y. H., Wang, P., Zhou, H. P., Wu, J. Y., Hu, Z. J., Yang, Y. X., Kong, L., Xu, G. B., Tao, X. T. & Jiang, M. H. (2009). <italic>Cryst. Growth Des.</italic>
<bold>9</bold>, 1499–1504.</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">O9—H8<italic>W</italic>⋯O2<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.88</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.54</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.111 (6)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">123</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O9—H7<italic>W</italic>⋯O5<sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.83</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.03</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.694 (6)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">137</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O8—H6<italic>W</italic>⋯O9<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.95</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.73</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.679 (5)</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">O8—H5<italic>W</italic>⋯O9<sup>iv</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.90</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.27</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.068 (6)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">148</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O7—H4<italic>W</italic>⋯O5<sup>v</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">1.79</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.697 (5)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">158</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O7—H3<italic>W</italic>⋯O1<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.90 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.85 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.672 (5)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">151 (5)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O6—H2<italic>W</italic>⋯O4<sup>vi</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.83 (4)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.11 (5)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.791 (5)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">139 (5)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O6—H1<italic>W</italic>⋯O3<sup>vii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.91 (4)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.84 (4)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.706 (5)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">156 (4)</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-67-0m409-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-67-0m409-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-67-0m409-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iv) <inline-formula><inline-graphic xlink:href="e-67-0m409-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (v) <inline-formula><inline-graphic xlink:href="e-67-0m409-efi6.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (vi) <inline-formula><inline-graphic xlink:href="e-67-0m409-efi7.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (vii) <inline-formula><inline-graphic xlink:href="e-67-0m409-efi8.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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