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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Poly[[diaquabis(μ<sub>3</sub>-maleato-κ<sup>4</sup><italic>O</italic><sup>1</sup>:<italic>O</italic><sup>1′</sup>,<italic>O</italic><sup>4</sup>:O<sup>4′</sup>)dicopper(II)] trihydrate]</title><author><name sortKey="Farnum, Gregory A" sort="Farnum, Gregory A" uniqKey="Farnum G" first="Gregory A." last="Farnum">Gregory A. Farnum</name><affiliation><nlm:aff id="a">Lyman Briggs College, Department of Chemistry, Michigan State University, East Lansing, MI 48825,<country>USA</country></nlm:aff></affiliation></author><author><name sortKey="Laduca, Robert L" sort="Laduca, Robert L" uniqKey="Laduca R" first="Robert L." last="Laduca">Robert L. Laduca</name><affiliation><nlm:aff id="a">Lyman Briggs College, Department of Chemistry, Michigan State University, East Lansing, MI 48825,<country>USA</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">21203054</idno><idno type="pmc">2961984</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2961984</idno><idno type="RBID">PMC:2961984</idno><idno type="doi">10.1107/S1600536808023131</idno><date when="2008">2008</date><idno type="wicri:Area/Pmc/Corpus">000A00</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000A00</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Poly[[diaquabis(μ<sub>3</sub>-maleato-κ<sup>4</sup><italic>O</italic><sup>1</sup>:<italic>O</italic><sup>1′</sup>,<italic>O</italic><sup>4</sup>:O<sup>4′</sup>)dicopper(II)] trihydrate]</title><author><name sortKey="Farnum, Gregory A" sort="Farnum, Gregory A" uniqKey="Farnum G" first="Gregory A." last="Farnum">Gregory A. Farnum</name><affiliation><nlm:aff id="a">Lyman Briggs College, Department of Chemistry, Michigan State University, East Lansing, MI 48825,<country>USA</country></nlm:aff></affiliation></author><author><name sortKey="Laduca, Robert L" sort="Laduca, Robert L" uniqKey="Laduca R" first="Robert L." last="Laduca">Robert L. Laduca</name><affiliation><nlm:aff id="a">Lyman Briggs College, Department of Chemistry, Michigan State University, East Lansing, MI 48825,<country>USA</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="2008">2008</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>In the title compound, {[Cu<sub>2</sub>(C<sub>4</sub>H<sub>2</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]·3H<sub>2</sub>O}<sub><italic>n</italic></sub>, Cu<sup>II</sup> ions with square-pyramidal coordination are bridged by exotridentate maleate dianions into [Cu<sub>2</sub>(maleate)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sub><italic>n</italic></sub> layers coincident with the <italic>bc</italic> crystal plane. The interlamellar regions contain hydrogen-bonded cyclic water hexamers which facilitate layer stacking into a pseudo-three-dimensional crystal structure. The water hexamers themselves are formed by the operation of crystallographic inversion centers on sets of three crystallographically distinct water molecules of hydration.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct></listBibl></div1></back></TEI><pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-ta">Acta Crystallogr Sect E Struct Rep Online</journal-id><journal-id journal-id-type="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">21203054</article-id><article-id pub-id-type="pmc">2961984</article-id><article-id pub-id-type="publisher-id">sj2520</article-id><article-id pub-id-type="doi">10.1107/S1600536808023131</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536808023131</article-id><article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject></subj-group></article-categories><title-group><article-title>Poly[[diaquabis(μ<sub>3</sub>-maleato-κ<sup>4</sup><italic>O</italic><sup>1</sup>:<italic>O</italic><sup>1′</sup>,<italic>O</italic><sup>4</sup>:O<sup>4′</sup>)dicopper(II)] trihydrate]</article-title><alt-title><italic>[Cu<sub>2</sub>(C<sub>4</sub>H<sub>2</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]·3H<sub>2</sub>O</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Farnum</surname><given-names>Gregory A.</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>LaDuca</surname><given-names>Robert L.</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>Lyman Briggs College, Department of Chemistry, Michigan State University, East Lansing, MI 48825,<country>USA</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>laduca@msu.edu</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>8</month><year>2008</year></pub-date><pub-date pub-type="epub"><day>26</day><month>7</month><year>2008</year></pub-date><pub-date pub-type="pmc-release"><day>26</day><month>7</month><year>2008</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>64</volume><issue>Pt 8</issue><issue-id pub-id-type="publisher-id">e080800</issue-id><fpage>m1074</fpage><lpage>m1074</lpage><history><date date-type="received"><day>21</day><month>7</month><year>2008</year></date><date date-type="accepted"><day>22</day><month>7</month><year>2008</year></date></history><permissions><copyright-statement>© Farnum and LaDuca 2008</copyright-statement><copyright-year>2008</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/S1600536808023131">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>In the title compound, {[Cu<sub>2</sub>(C<sub>4</sub>H<sub>2</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]·3H<sub>2</sub>O}<sub><italic>n</italic></sub>, Cu<sup>II</sup> ions with square-pyramidal coordination are bridged by exotridentate maleate dianions into [Cu<sub>2</sub>(maleate)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sub><italic>n</italic></sub> layers coincident with the <italic>bc</italic> crystal plane. The interlamellar regions contain hydrogen-bonded cyclic water hexamers which facilitate layer stacking into a pseudo-three-dimensional crystal structure. The water hexamers themselves are formed by the operation of crystallographic inversion centers on sets of three crystallographically distinct water molecules of hydration.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature</title><p>For recent dpa coordination polymers, see: Brown <italic>et al.</italic> (2008<xref ref-type="bibr" rid="bb2"> ▶</xref>). For the preparation of dpa, see: Zapf <italic>et al.</italic> (1998<xref ref-type="bibr" rid="bb7"> ▶</xref>). For the determination of the τ factor for five-coordinate geometries, see: Addison <italic>et al.</italic> (1984<xref ref-type="bibr" rid="bb1"> ▶</xref>). <chem-struct id="scheme1"><graphic xlink:href="e-64-m1074-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>[Cu<sub>2</sub>(C<sub>4</sub>H<sub>2</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]·3H<sub>2</sub>O</p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 445.27</p></list-item><list-item><p>Monoclinic, <inline-formula><inline-graphic xlink:href="e-64-m1074-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 8.8835 (14) Å</p></list-item><list-item><p><italic>b</italic> = 8.7700 (14) Å</p></list-item><list-item><p><italic>c</italic> = 18.814 (3) Å</p></list-item><list-item><p>β = 97.994 (3)°</p></list-item><list-item><p><italic>V</italic> = 1451.5 (4) 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 = 3.00 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 173 (2) K</p></list-item><list-item><p>0.30 × 0.28 × 0.05 mm</p></list-item></list></p></sec><sec id="sec2.1.2"><title>Data collection</title><p><list list-type="simple"><list-item><p>Bruker APEXII diffractometer</p></list-item><list-item><p>Absorption correction: multi-scan (<italic>SADABS</italic>; Sheldrick, 1996<xref ref-type="bibr" rid="bb5"> ▶</xref>) <italic>T</italic><sub>min</sub> = 0.470, <italic>T</italic><sub>max</sub> = 0.860</p></list-item><list-item><p>9585 measured reflections</p></list-item><list-item><p>2643 independent reflections</p></list-item><list-item><p>2331 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.026</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>)] = 0.023</p></list-item><list-item><p><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.055</p></list-item><list-item><p><italic>S</italic> = 1.03</p></list-item><list-item><p>2643 reflections</p></list-item><list-item><p>238 parameters</p></list-item><list-item><p>15 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> = 0.31 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −0.31 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e675"><title></title><p>Data collection: <italic>COSMO</italic> (Bruker, 2006<xref ref-type="bibr" rid="bb3"> ▶</xref>); cell refinement: <italic>APEX2</italic> (Bruker, 2006<xref ref-type="bibr" rid="bb3"> ▶</xref>); data reduction: <italic>SAINT</italic> (Bruker, 2006<xref ref-type="bibr" rid="bb3"> ▶</xref>); 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>CrystalMaker</italic> (Palmer, 2007<xref ref-type="bibr" rid="bb4"> ▶</xref>); software used to prepare material for publication: <italic>SHELXL97</italic>.</p></sec></sec><sec sec-type="supplementary-material"><title>Supplementary Material</title><supplementary-material content-type="local-data" xlink:href="e-64-m1074-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/S1600536808023131/sj2520sup1.cif">10.1107/S1600536808023131/sj2520sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-64-m1074-sup1.cif" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material content-type="local-data" xlink:href="e-64-m1074-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/S1600536808023131/sj2520Isup2.hkl">10.1107/S1600536808023131/sj2520Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-64-m1074-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?sj2520&file=sj2520sup0.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?sj2520sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?sj2520&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?sj2520">SJ2520</ext-link>).</p></fn></fn-group><ack><p>The authors gratefully acknowledge the American Chemical Society Petroleum Research Fund and Michigan State University for funding this work.</p></ack><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>Comment </title><p>Recently our group has been investigating metal dicarboxylate coordination
polymers with 4,4'-dipyridylamine (dpa) co-ligands (Brown <italic>et al.</italic>,
2008). In an attempt to prepare a copper maleate/dpa dual-ligand
coordination
polymer, blue plates of the title compound were obtained. The asymmetric unit
(Fig. 1) of the title compound contains two Cu<sup>II</sup> ions, two maleate ligands
and two aqua ligands along with three water molecules of crystallization. Each
crystallographically distinct Cu<sup>II</sup> ion manifests square pyramidal [CuO<sub>5</sub>]
coordination with τ factors (Addison <italic>et al.</italic>, 1984) of 0.045 and
0.025
for
Cu1 and Cu2, respectively.</p><p>Each Cu1 atom is connected to two Cu2 atoms by a exotridentate maleate ligand.
In turn, each Cu2 atom is connected to two Cu1 atoms by a crystallographically
distinct exotridentate maleate ligand. In this manner
[Cu<sub>2</sub>(maleate)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sub>n</sub> layers are constructed, coincident with the
<italic>bc</italic> crystal planes (Fig. 2). The Cu atoms describe a (4,4) grid with
Cu···Cu distances around the grid perimeter of 4.925 (1), 4.874 (1), 4.902 (1)
and 4.835 (1) Å. The through-space Cu···Cu distances across the two different
types of grid spaces measure 6.338 (1) and 6.261 (1) Å, and 5.390 and 7.094 Å.</p><p>Adjacent [Cu<sub>2</sub>(maleate)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sub>n</sub> layers stack in an <italic>ABAB</italic>pattern to construct the three-dimensional crystal structure (Fig. 3) by means
of O—H···O hydrogen bonding patterns between bound and unligated water
molecules of crystallization. The unligated water molecules situated between
the [Cu<sub>2</sub>(maleate)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sub>n</sub> layers aggregate into <italic>pseudo</italic>co-planar cyclic hexamers by action of the crystallographic inversion centers
on sets of three crystallographically distinct water molecules of hydration
(Fig. 4).</p></sec><sec id="experimental"><title>Experimental </title><p>Copper nitrate trihydrate and maleic acid were obtained commercially.
4,4'-dipyridylamine (dpa) was prepared <italic>via</italic> a published procedure (Zapf
<italic>et al.</italic>, 1998). Copper nitrate trihydrate (17 mg, 0.07 mmol) and
maleic
acid (9 mg, 0.08 mmol) were dissolved in 1.5 ml water in a glass vial. A
0.75 ml aliquot of a 1:1 water:ethanol mixture was then added, followed by
1.5 ml of an ethanolic solution of dpa (32 mg, 0.19 mmol). Blue plates of the
title compound deposited after standing at 25 °C for one week.</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>Asymmetric unit of the title compound, showing 50% probability ellipsoids and atom numbering scheme. Hydrogen atoms have been omitted. Color codes: blue Cu, red O within maleate moieties, orange O within water molecules, black C.</p></caption><graphic xlink:href="e-64-m1074-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>A single coordination polymer layer in the title compound, viewed down the c crystal direction.</p></caption><graphic xlink:href="e-64-m1074-fig2"></graphic></fig><fig id="Fap3"><label>Fig. 3.</label><caption><p>Packing diagram illustrating the ABAB layer stacking pattern, which forms the 3-D crystal structure of the title compound through hydrogen bonding between ligated and unligated water molecules.</p></caption><graphic xlink:href="e-64-m1074-fig3"></graphic></fig><fig id="Fap4"><label>Fig. 4.</label><caption><p>A single pseudo-planar cyclic water molecule hexamer in the title compound.</p></caption><graphic xlink:href="e-64-m1074-fig4"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e191"><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">[Cu<sub>2</sub>(C<sub>4</sub>H<sub>2</sub>O<sub>4</sub>)(H<sub>2</sub>O)<sub>2</sub>]·3H<sub>2</sub>O</td><td rowspan="1" colspan="1"><italic>F</italic><sub>000</sub> = 896</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 445.27</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 2.038 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">Monoclinic, <italic>P</italic>2<sub>1</sub>/<italic>c</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"><italic>a</italic> = 8.8835 (14) Å</td><td rowspan="1" colspan="1">Cell parameters from 9585 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 8.7700 (14) Å</td><td rowspan="1" colspan="1">θ = 2.2–25.3º</td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 18.814 (3) Å</td><td rowspan="1" colspan="1">µ = 3.00 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1">β = 97.994 (3)º</td><td rowspan="1" colspan="1"><italic>T</italic> = 173 (2) K</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 1451.5 (4) Å<sup>3</sup></td><td rowspan="1" colspan="1">Plate, blue</td></tr><tr><td rowspan="1" colspan="1"><italic>Z</italic> = 4</td><td rowspan="1" colspan="1">0.30 × 0.28 × 0.05 mm</td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e331"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">Bruker APEXII diffractometer</td><td rowspan="1" colspan="1">2643 independent reflections</td></tr><tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td><td rowspan="1" colspan="1">2331 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</td></tr><tr><td rowspan="1" colspan="1">Monochromator: graphite</td><td rowspan="1" colspan="1"><italic>R</italic><sub>int</sub> = 0.026</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic> = 173(2) K</td><td rowspan="1" colspan="1">θ<sub>max</sub> = 25.3º</td></tr><tr><td rowspan="1" colspan="1">ω/ψ scans</td><td rowspan="1" colspan="1">θ<sub>min</sub> = 2.2º</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: multi-scan(SADABS; Sheldrick, 1996)</td><td rowspan="1" colspan="1"><italic>h</italic> = −7→10</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.471, <italic>T</italic><sub>max</sub> = 0.860</td><td rowspan="1" colspan="1"><italic>k</italic> = −10→10</td></tr><tr><td rowspan="1" colspan="1">9585 measured reflections</td><td rowspan="1" colspan="1"><italic>l</italic> = −22→21</td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e442"><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>)] = 0.023</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>) = 0.055</td><td rowspan="1" colspan="1"> <italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.0212<italic>P</italic>)<sup>2</sup> + 1.6998<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> = 1.03</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> = 0.001</td></tr><tr><td rowspan="1" colspan="1">2643 reflections</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 0.31 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">238 parameters</td><td rowspan="1" colspan="1">Δρ<sub>min</sub> = −0.31 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">15 restraints</td><td rowspan="1" colspan="1">Extinction correction: none</td></tr><tr><td rowspan="1" colspan="1">Primary atom site location: structure-invariant direct methods</td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="specialdetails"><title>Special details</title><table-wrap position="anchor" id="d1e606"><table rules="all" frame="box" style="table-layout:fixed"><tr><td rowspan="1" colspan="1">Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.</td></tr><tr><td rowspan="1" colspan="1">Refinement. Refinement of <italic>F</italic><sup>2</sup> against ALL reflections. The weighted <italic>R</italic>-factor
<italic>wR</italic> and goodness of fit <italic>S</italic> are based on <italic>F</italic><sup>2</sup>, conventional
<italic>R</italic>-factors <italic>R</italic> are based on <italic>F</italic>, with <italic>F</italic> set to zero for
negative <italic>F</italic><sup>2</sup>. The threshold expression of <italic>F</italic><sup>2</sup> >
σ(<italic>F</italic><sup>2</sup>) is used only for calculating <italic>R</italic>-factors(gt) <italic>etc</italic>.
and is not relevant to the choice of reflections for refinement.
<italic>R</italic>-factors based on <italic>F</italic><sup>2</sup> are statistically about twice as large
as those based on <italic>F</italic>, and <italic>R</italic>- factors based on ALL data will be
even larger.</td></tr></table></table-wrap></sec><sec id="tablewrapcoords"><title>Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å<sup>2</sup>)</title><table-wrap position="anchor" id="d1e705"><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">Cu1</td><td rowspan="1" colspan="1">1.01597 (3)</td><td rowspan="1" colspan="1">0.64409 (3)</td><td rowspan="1" colspan="1">0.197428 (15)</td><td rowspan="1" colspan="1">0.01156 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Cu2</td><td rowspan="1" colspan="1">0.45106 (3)</td><td rowspan="1" colspan="1">0.07186 (3)</td><td rowspan="1" colspan="1">0.195099 (15)</td><td rowspan="1" colspan="1">0.01174 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.72160 (19)</td><td rowspan="1" colspan="1">0.60380 (19)</td><td rowspan="1" colspan="1">0.25258 (8)</td><td rowspan="1" colspan="1">0.0151 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1W</td><td rowspan="1" colspan="1">0.8228 (2)</td><td rowspan="1" colspan="1">0.4259 (2)</td><td rowspan="1" colspan="1">0.00615 (10)</td><td rowspan="1" colspan="1">0.0233 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1WA</td><td rowspan="1" colspan="1">0.886 (3)</td><td rowspan="1" colspan="1">0.433 (3)</td><td rowspan="1" colspan="1">0.0464 (12)</td><td rowspan="1" colspan="1">0.028*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1WB</td><td rowspan="1" colspan="1">0.746 (2)</td><td rowspan="1" colspan="1">0.374 (3)</td><td rowspan="1" colspan="1">0.0165 (14)</td><td rowspan="1" colspan="1">0.028*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.80468 (19)</td><td rowspan="1" colspan="1">0.6770 (2)</td><td rowspan="1" colspan="1">0.15230 (9)</td><td rowspan="1" colspan="1">0.0156 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O2W</td><td rowspan="1" colspan="1">0.5879 (2)</td><td rowspan="1" colspan="1">0.2061 (2)</td><td rowspan="1" colspan="1">0.01524 (10)</td><td rowspan="1" colspan="1">0.0225 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2WA</td><td rowspan="1" colspan="1">0.605 (3)</td><td rowspan="1" colspan="1">0.157 (3)</td><td rowspan="1" colspan="1">0.0552 (11)</td><td rowspan="1" colspan="1">0.027*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2WB</td><td rowspan="1" colspan="1">0.495 (2)</td><td rowspan="1" colspan="1">0.233 (3)</td><td rowspan="1" colspan="1">0.0091 (14)</td><td rowspan="1" colspan="1">0.027*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.4171 (2)</td><td rowspan="1" colspan="1">0.27085 (19)</td><td rowspan="1" colspan="1">0.14892 (9)</td><td rowspan="1" colspan="1">0.0164 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3W</td><td rowspan="1" colspan="1">0.2668 (2)</td><td rowspan="1" colspan="1">0.2526 (2)</td><td rowspan="1" colspan="1">−0.00371 (10)</td><td rowspan="1" colspan="1">0.0236 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3WA</td><td rowspan="1" colspan="1">0.238 (3)</td><td rowspan="1" colspan="1">0.258 (3)</td><td rowspan="1" colspan="1">−0.0498 (9)</td><td rowspan="1" colspan="1">0.028*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3WB</td><td rowspan="1" colspan="1">0.242 (3)</td><td rowspan="1" colspan="1">0.338 (2)</td><td rowspan="1" colspan="1">0.0134 (13)</td><td rowspan="1" colspan="1">0.028*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.5053 (2)</td><td rowspan="1" colspan="1">0.38423 (19)</td><td rowspan="1" colspan="1">0.25143 (9)</td><td rowspan="1" colspan="1">0.0150 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">1.0151 (2)</td><td rowspan="1" colspan="1">0.44986 (19)</td><td rowspan="1" colspan="1">0.14409 (9)</td><td rowspan="1" colspan="1">0.0152 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.9918 (2)</td><td rowspan="1" colspan="1">0.32879 (19)</td><td rowspan="1" colspan="1">0.24548 (9)</td><td rowspan="1" colspan="1">0.0148 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O7</td><td rowspan="1" colspan="1">0.63415 (19)</td><td rowspan="1" colspan="1">0.0476 (2)</td><td rowspan="1" colspan="1">0.14736 (9)</td><td rowspan="1" colspan="1">0.0152 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O8</td><td rowspan="1" colspan="1">0.78378 (19)</td><td rowspan="1" colspan="1">0.09818 (19)</td><td rowspan="1" colspan="1">0.24870 (9)</td><td rowspan="1" colspan="1">0.0151 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O9</td><td rowspan="1" colspan="1">1.0870 (2)</td><td rowspan="1" colspan="1">0.7605 (2)</td><td rowspan="1" colspan="1">0.10332 (9)</td><td rowspan="1" colspan="1">0.0191 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H9A</td><td rowspan="1" colspan="1">1.103 (3)</td><td rowspan="1" colspan="1">0.701 (3)</td><td rowspan="1" colspan="1">0.0691 (12)</td><td rowspan="1" colspan="1">0.023*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H9B</td><td rowspan="1" colspan="1">1.149 (3)</td><td rowspan="1" colspan="1">0.835 (2)</td><td rowspan="1" colspan="1">0.1052 (14)</td><td rowspan="1" colspan="1">0.023*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O10</td><td rowspan="1" colspan="1">0.3104 (2)</td><td rowspan="1" colspan="1">−0.0132 (2)</td><td rowspan="1" colspan="1">0.08656 (9)</td><td rowspan="1" colspan="1">0.0162 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H10A</td><td rowspan="1" colspan="1">0.355 (3)</td><td rowspan="1" colspan="1">−0.071 (2)</td><td rowspan="1" colspan="1">0.0582 (13)</td><td rowspan="1" colspan="1">0.019*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H10B</td><td rowspan="1" colspan="1">0.280 (3)</td><td rowspan="1" colspan="1">0.066 (2)</td><td rowspan="1" colspan="1">0.0636 (13)</td><td rowspan="1" colspan="1">0.019*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.6980 (3)</td><td rowspan="1" colspan="1">0.6406 (3)</td><td rowspan="1" colspan="1">0.18741 (13)</td><td rowspan="1" colspan="1">0.0132 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.5430 (3)</td><td rowspan="1" colspan="1">0.6438 (3)</td><td rowspan="1" colspan="1">0.14606 (13)</td><td rowspan="1" colspan="1">0.0129 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2</td><td rowspan="1" colspan="1">0.5162</td><td rowspan="1" colspan="1">0.7317</td><td rowspan="1" colspan="1">0.1176</td><td rowspan="1" colspan="1">0.016*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.4383 (3)</td><td rowspan="1" colspan="1">0.5354 (3)</td><td rowspan="1" colspan="1">0.14503 (13)</td><td rowspan="1" colspan="1">0.0140 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3</td><td rowspan="1" colspan="1">0.3437</td><td rowspan="1" colspan="1">0.5533</td><td rowspan="1" colspan="1">0.1160</td><td rowspan="1" colspan="1">0.017*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.4550 (3)</td><td rowspan="1" colspan="1">0.3888 (3)</td><td rowspan="1" colspan="1">0.18500 (13)</td><td rowspan="1" colspan="1">0.0143 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">1.0001 (3)</td><td rowspan="1" colspan="1">0.3283 (3)</td><td rowspan="1" colspan="1">0.17929 (13)</td><td rowspan="1" colspan="1">0.0131 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.9934 (3)</td><td rowspan="1" colspan="1">0.1841 (3)</td><td rowspan="1" colspan="1">0.13696 (13)</td><td rowspan="1" colspan="1">0.0135 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6</td><td rowspan="1" colspan="1">1.0682</td><td rowspan="1" colspan="1">0.1703</td><td rowspan="1" colspan="1">0.1060</td><td rowspan="1" colspan="1">0.016*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.8919 (3)</td><td rowspan="1" colspan="1">0.0730 (3)</td><td rowspan="1" colspan="1">0.13873 (13)</td><td rowspan="1" colspan="1">0.0142 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H7</td><td rowspan="1" colspan="1">0.9019</td><td rowspan="1" colspan="1">−0.0140</td><td rowspan="1" colspan="1">0.1097</td><td rowspan="1" colspan="1">0.017*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.7639 (3)</td><td rowspan="1" colspan="1">0.0732 (3)</td><td rowspan="1" colspan="1">0.18235 (13)</td><td rowspan="1" colspan="1">0.0133 (5)</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="d1e1198"><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">Cu1</td><td rowspan="1" colspan="1">0.01167 (17)</td><td rowspan="1" colspan="1">0.01221 (16)</td><td rowspan="1" colspan="1">0.01043 (16)</td><td rowspan="1" colspan="1">−0.00015 (13)</td><td rowspan="1" colspan="1">0.00021 (12)</td><td rowspan="1" colspan="1">−0.00049 (12)</td></tr><tr><td rowspan="1" colspan="1">Cu2</td><td rowspan="1" colspan="1">0.01275 (18)</td><td rowspan="1" colspan="1">0.01194 (16)</td><td rowspan="1" colspan="1">0.01041 (16)</td><td rowspan="1" colspan="1">−0.00027 (13)</td><td rowspan="1" colspan="1">0.00118 (12)</td><td rowspan="1" colspan="1">−0.00011 (12)</td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.0139 (10)</td><td rowspan="1" colspan="1">0.0193 (9)</td><td rowspan="1" colspan="1">0.0121 (9)</td><td rowspan="1" colspan="1">−0.0001 (8)</td><td rowspan="1" colspan="1">0.0017 (7)</td><td rowspan="1" colspan="1">0.0033 (7)</td></tr><tr><td rowspan="1" colspan="1">O1W</td><td rowspan="1" colspan="1">0.0287 (12)</td><td rowspan="1" colspan="1">0.0259 (11)</td><td rowspan="1" colspan="1">0.0142 (10)</td><td rowspan="1" colspan="1">−0.0018 (9)</td><td rowspan="1" colspan="1">−0.0006 (8)</td><td rowspan="1" colspan="1">0.0005 (9)</td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.0113 (9)</td><td rowspan="1" colspan="1">0.0225 (10)</td><td rowspan="1" colspan="1">0.0129 (9)</td><td rowspan="1" colspan="1">−0.0018 (8)</td><td rowspan="1" colspan="1">0.0013 (7)</td><td rowspan="1" colspan="1">0.0026 (7)</td></tr><tr><td rowspan="1" colspan="1">O2W</td><td rowspan="1" colspan="1">0.0208 (11)</td><td rowspan="1" colspan="1">0.0305 (11)</td><td rowspan="1" colspan="1">0.0160 (10)</td><td rowspan="1" colspan="1">0.0059 (9)</td><td rowspan="1" colspan="1">0.0017 (8)</td><td rowspan="1" colspan="1">0.0050 (9)</td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.0251 (11)</td><td rowspan="1" colspan="1">0.0108 (9)</td><td rowspan="1" colspan="1">0.0127 (9)</td><td rowspan="1" colspan="1">−0.0018 (8)</td><td rowspan="1" colspan="1">0.0007 (7)</td><td rowspan="1" colspan="1">−0.0023 (7)</td></tr><tr><td rowspan="1" colspan="1">O3W</td><td rowspan="1" colspan="1">0.0308 (12)</td><td rowspan="1" colspan="1">0.0228 (10)</td><td rowspan="1" colspan="1">0.0156 (10)</td><td rowspan="1" colspan="1">0.0031 (9)</td><td rowspan="1" colspan="1">−0.0026 (9)</td><td rowspan="1" colspan="1">−0.0006 (8)</td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.0192 (10)</td><td rowspan="1" colspan="1">0.0127 (9)</td><td rowspan="1" colspan="1">0.0125 (9)</td><td rowspan="1" colspan="1">−0.0007 (8)</td><td rowspan="1" colspan="1">0.0004 (7)</td><td rowspan="1" colspan="1">0.0007 (7)</td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.0186 (10)</td><td rowspan="1" colspan="1">0.0116 (9)</td><td rowspan="1" colspan="1">0.0148 (9)</td><td rowspan="1" colspan="1">−0.0017 (8)</td><td rowspan="1" colspan="1">−0.0002 (7)</td><td rowspan="1" colspan="1">0.0018 (7)</td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.0191 (10)</td><td rowspan="1" colspan="1">0.0121 (9)</td><td rowspan="1" colspan="1">0.0133 (9)</td><td rowspan="1" colspan="1">−0.0004 (7)</td><td rowspan="1" colspan="1">0.0024 (7)</td><td rowspan="1" colspan="1">0.0009 (7)</td></tr><tr><td rowspan="1" colspan="1">O7</td><td rowspan="1" colspan="1">0.0086 (9)</td><td rowspan="1" colspan="1">0.0219 (10)</td><td rowspan="1" colspan="1">0.0143 (9)</td><td rowspan="1" colspan="1">−0.0009 (8)</td><td rowspan="1" colspan="1">−0.0008 (7)</td><td rowspan="1" colspan="1">0.0002 (8)</td></tr><tr><td rowspan="1" colspan="1">O8</td><td rowspan="1" colspan="1">0.0127 (10)</td><td rowspan="1" colspan="1">0.0190 (9)</td><td rowspan="1" colspan="1">0.0136 (9)</td><td rowspan="1" colspan="1">−0.0008 (8)</td><td rowspan="1" colspan="1">0.0013 (7)</td><td rowspan="1" colspan="1">−0.0008 (7)</td></tr><tr><td rowspan="1" colspan="1">O9</td><td rowspan="1" colspan="1">0.0230 (11)</td><td rowspan="1" colspan="1">0.0158 (10)</td><td rowspan="1" colspan="1">0.0203 (10)</td><td rowspan="1" colspan="1">−0.0052 (8)</td><td rowspan="1" colspan="1">0.0096 (8)</td><td rowspan="1" colspan="1">−0.0013 (8)</td></tr><tr><td rowspan="1" colspan="1">O10</td><td rowspan="1" colspan="1">0.0181 (10)</td><td rowspan="1" colspan="1">0.0148 (10)</td><td rowspan="1" colspan="1">0.0160 (10)</td><td rowspan="1" colspan="1">0.0018 (8)</td><td rowspan="1" colspan="1">0.0031 (8)</td><td rowspan="1" colspan="1">−0.0004 (8)</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.0158 (14)</td><td rowspan="1" colspan="1">0.0088 (12)</td><td rowspan="1" colspan="1">0.0149 (13)</td><td rowspan="1" colspan="1">0.0013 (11)</td><td rowspan="1" colspan="1">0.0019 (11)</td><td rowspan="1" colspan="1">−0.0024 (10)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.0149 (14)</td><td rowspan="1" colspan="1">0.0131 (13)</td><td rowspan="1" colspan="1">0.0108 (12)</td><td rowspan="1" colspan="1">0.0026 (11)</td><td rowspan="1" colspan="1">0.0018 (10)</td><td rowspan="1" colspan="1">0.0013 (10)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.0141 (14)</td><td rowspan="1" colspan="1">0.0157 (13)</td><td rowspan="1" colspan="1">0.0114 (12)</td><td rowspan="1" colspan="1">0.0058 (11)</td><td rowspan="1" colspan="1">−0.0005 (10)</td><td rowspan="1" colspan="1">−0.0007 (10)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.0089 (13)</td><td rowspan="1" colspan="1">0.0168 (13)</td><td rowspan="1" colspan="1">0.0180 (14)</td><td rowspan="1" colspan="1">0.0003 (11)</td><td rowspan="1" colspan="1">0.0050 (10)</td><td rowspan="1" colspan="1">0.0002 (11)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.0075 (13)</td><td rowspan="1" colspan="1">0.0148 (13)</td><td rowspan="1" colspan="1">0.0162 (14)</td><td rowspan="1" colspan="1">0.0011 (10)</td><td rowspan="1" colspan="1">−0.0013 (10)</td><td rowspan="1" colspan="1">−0.0003 (11)</td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.0124 (13)</td><td rowspan="1" colspan="1">0.0133 (13)</td><td rowspan="1" colspan="1">0.0156 (13)</td><td rowspan="1" colspan="1">0.0034 (11)</td><td rowspan="1" colspan="1">0.0046 (10)</td><td rowspan="1" colspan="1">0.0009 (10)</td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.0159 (14)</td><td rowspan="1" colspan="1">0.0122 (12)</td><td rowspan="1" colspan="1">0.0144 (13)</td><td rowspan="1" colspan="1">0.0045 (11)</td><td rowspan="1" colspan="1">0.0021 (10)</td><td rowspan="1" colspan="1">−0.0002 (10)</td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.0167 (14)</td><td rowspan="1" colspan="1">0.0074 (12)</td><td rowspan="1" colspan="1">0.0157 (13)</td><td rowspan="1" colspan="1">0.0017 (11)</td><td rowspan="1" colspan="1">0.0018 (11)</td><td rowspan="1" colspan="1">0.0012 (10)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, °)</title><table-wrap position="anchor" id="d1e1648"><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">Cu1—O6<sup>i</sup></td><td rowspan="1" colspan="1">1.9501 (17)</td><td rowspan="1" colspan="1">O4—Cu2<sup>iii</sup></td><td rowspan="1" colspan="1">1.9395 (17)</td></tr><tr><td rowspan="1" colspan="1">Cu1—O8<sup>i</sup></td><td rowspan="1" colspan="1">1.9628 (17)</td><td rowspan="1" colspan="1">O5—C5</td><td rowspan="1" colspan="1">1.272 (3)</td></tr><tr><td rowspan="1" colspan="1">Cu1—O2</td><td rowspan="1" colspan="1">1.9708 (17)</td><td rowspan="1" colspan="1">O6—C5</td><td rowspan="1" colspan="1">1.258 (3)</td></tr><tr><td rowspan="1" colspan="1">Cu1—O5</td><td rowspan="1" colspan="1">1.9765 (17)</td><td rowspan="1" colspan="1">O6—Cu1<sup>iv</sup></td><td rowspan="1" colspan="1">1.9501 (17)</td></tr><tr><td rowspan="1" colspan="1">Cu1—O9</td><td rowspan="1" colspan="1">2.2101 (17)</td><td rowspan="1" colspan="1">O7—C8</td><td rowspan="1" colspan="1">1.265 (3)</td></tr><tr><td rowspan="1" colspan="1">Cu2—O4<sup>ii</sup></td><td rowspan="1" colspan="1">1.9395 (17)</td><td rowspan="1" colspan="1">O8—C8</td><td rowspan="1" colspan="1">1.255 (3)</td></tr><tr><td rowspan="1" colspan="1">Cu2—O3</td><td rowspan="1" colspan="1">1.9541 (17)</td><td rowspan="1" colspan="1">O8—Cu1<sup>iv</sup></td><td rowspan="1" colspan="1">1.9627 (17)</td></tr><tr><td rowspan="1" colspan="1">Cu2—O1<sup>ii</sup></td><td rowspan="1" colspan="1">1.9544 (17)</td><td rowspan="1" colspan="1">O9—H9A</td><td rowspan="1" colspan="1">0.853 (16)</td></tr><tr><td rowspan="1" colspan="1">Cu2—O7</td><td rowspan="1" colspan="1">1.9757 (17)</td><td rowspan="1" colspan="1">O9—H9B</td><td rowspan="1" colspan="1">0.851 (16)</td></tr><tr><td rowspan="1" colspan="1">Cu2—O10</td><td rowspan="1" colspan="1">2.3618 (18)</td><td rowspan="1" colspan="1">O10—H10A</td><td rowspan="1" colspan="1">0.867 (16)</td></tr><tr><td rowspan="1" colspan="1">O1—C1</td><td rowspan="1" colspan="1">1.257 (3)</td><td rowspan="1" colspan="1">O10—H10B</td><td rowspan="1" colspan="1">0.846 (16)</td></tr><tr><td rowspan="1" colspan="1">O1—Cu2<sup>iii</sup></td><td rowspan="1" colspan="1">1.9544 (17)</td><td rowspan="1" colspan="1">C1—C2</td><td rowspan="1" colspan="1">1.485 (3)</td></tr><tr><td rowspan="1" colspan="1">O1W—H1WA</td><td rowspan="1" colspan="1">0.878 (16)</td><td rowspan="1" colspan="1">C2—C3</td><td rowspan="1" colspan="1">1.328 (4)</td></tr><tr><td rowspan="1" colspan="1">O1W—H1WB</td><td rowspan="1" colspan="1">0.864 (16)</td><td rowspan="1" colspan="1">C2—H2</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">O2—C1</td><td rowspan="1" colspan="1">1.269 (3)</td><td rowspan="1" colspan="1">C3—C4</td><td rowspan="1" colspan="1">1.487 (3)</td></tr><tr><td rowspan="1" colspan="1">O2W—H2WA</td><td rowspan="1" colspan="1">0.861 (16)</td><td rowspan="1" colspan="1">C3—H3</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">O2W—H2WB</td><td rowspan="1" colspan="1">0.851 (16)</td><td rowspan="1" colspan="1">C5—C6</td><td rowspan="1" colspan="1">1.492 (3)</td></tr><tr><td rowspan="1" colspan="1">O3—C4</td><td rowspan="1" colspan="1">1.257 (3)</td><td rowspan="1" colspan="1">C6—C7</td><td rowspan="1" colspan="1">1.331 (4)</td></tr><tr><td rowspan="1" colspan="1">O3W—H3WA</td><td rowspan="1" colspan="1">0.871 (16)</td><td rowspan="1" colspan="1">C6—H6</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">O3W—H3WB</td><td rowspan="1" colspan="1">0.857 (16)</td><td rowspan="1" colspan="1">C7—C8</td><td rowspan="1" colspan="1">1.492 (3)</td></tr><tr><td rowspan="1" colspan="1">O4—C4</td><td rowspan="1" colspan="1">1.268 (3)</td><td rowspan="1" colspan="1">C7—H7</td><td rowspan="1" colspan="1">0.9500</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">O6<sup>i</sup>—Cu1—O8<sup>i</sup></td><td rowspan="1" colspan="1">89.13 (7)</td><td rowspan="1" colspan="1">Cu1—O9—H9A</td><td rowspan="1" colspan="1">114.8 (18)</td></tr><tr><td rowspan="1" colspan="1">O6<sup>i</sup>—Cu1—O2</td><td rowspan="1" colspan="1">90.64 (7)</td><td rowspan="1" colspan="1">Cu1—O9—H9B</td><td rowspan="1" colspan="1">125.1 (18)</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Cu1—O2</td><td rowspan="1" colspan="1">173.22 (7)</td><td rowspan="1" colspan="1">H9A—O9—H9B</td><td rowspan="1" colspan="1">109 (2)</td></tr><tr><td rowspan="1" colspan="1">O6<sup>i</sup>—Cu1—O5</td><td rowspan="1" colspan="1">176.01 (7)</td><td rowspan="1" colspan="1">Cu2—O10—H10A</td><td rowspan="1" colspan="1">118.9 (19)</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Cu1—O5</td><td rowspan="1" colspan="1">91.41 (7)</td><td rowspan="1" colspan="1">Cu2—O10—H10B</td><td rowspan="1" colspan="1">105.9 (18)</td></tr><tr><td rowspan="1" colspan="1">O2—Cu1—O5</td><td rowspan="1" colspan="1">88.35 (7)</td><td rowspan="1" colspan="1">H10A—O10—H10B</td><td rowspan="1" colspan="1">108 (2)</td></tr><tr><td rowspan="1" colspan="1">O6<sup>i</sup>—Cu1—O9</td><td rowspan="1" colspan="1">95.37 (7)</td><td rowspan="1" colspan="1">O1—C1—O2</td><td rowspan="1" colspan="1">122.5 (2)</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Cu1—O9</td><td rowspan="1" colspan="1">99.75 (7)</td><td rowspan="1" colspan="1">O1—C1—C2</td><td rowspan="1" colspan="1">122.2 (2)</td></tr><tr><td rowspan="1" colspan="1">O2—Cu1—O9</td><td rowspan="1" colspan="1">87.02 (7)</td><td rowspan="1" colspan="1">O2—C1—C2</td><td rowspan="1" colspan="1">115.3 (2)</td></tr><tr><td rowspan="1" colspan="1">O5—Cu1—O9</td><td rowspan="1" colspan="1">88.44 (7)</td><td rowspan="1" colspan="1">C3—C2—C1</td><td rowspan="1" colspan="1">126.2 (2)</td></tr><tr><td rowspan="1" colspan="1">O4<sup>ii</sup>—Cu2—O3</td><td rowspan="1" colspan="1">174.68 (7)</td><td rowspan="1" colspan="1">C3—C2—H2</td><td rowspan="1" colspan="1">116.9</td></tr><tr><td rowspan="1" colspan="1">O4<sup>ii</sup>—Cu2—O1<sup>ii</sup></td><td rowspan="1" colspan="1">88.55 (7)</td><td rowspan="1" colspan="1">C1—C2—H2</td><td rowspan="1" colspan="1">116.9</td></tr><tr><td rowspan="1" colspan="1">O3—Cu2—O1<sup>ii</sup></td><td rowspan="1" colspan="1">90.71 (7)</td><td rowspan="1" colspan="1">C2—C3—C4</td><td rowspan="1" colspan="1">126.3 (2)</td></tr><tr><td rowspan="1" colspan="1">O4<sup>ii</sup>—Cu2—O7</td><td rowspan="1" colspan="1">91.53 (7)</td><td rowspan="1" colspan="1">C2—C3—H3</td><td rowspan="1" colspan="1">116.9</td></tr><tr><td rowspan="1" colspan="1">O3—Cu2—O7</td><td rowspan="1" colspan="1">88.85 (7)</td><td rowspan="1" colspan="1">C4—C3—H3</td><td rowspan="1" colspan="1">116.9</td></tr><tr><td rowspan="1" colspan="1">O1<sup>ii</sup>—Cu2—O7</td><td rowspan="1" colspan="1">176.09 (7)</td><td rowspan="1" colspan="1">O3—C4—O4</td><td rowspan="1" colspan="1">122.5 (2)</td></tr><tr><td rowspan="1" colspan="1">O4<sup>ii</sup>—Cu2—O10</td><td rowspan="1" colspan="1">102.95 (7)</td><td rowspan="1" colspan="1">O3—C4—C3</td><td rowspan="1" colspan="1">116.0 (2)</td></tr><tr><td rowspan="1" colspan="1">O3—Cu2—O10</td><td rowspan="1" colspan="1">82.37 (7)</td><td rowspan="1" colspan="1">O4—C4—C3</td><td rowspan="1" colspan="1">121.5 (2)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>ii</sup>—Cu2—O10</td><td rowspan="1" colspan="1">97.06 (7)</td><td rowspan="1" colspan="1">O6—C5—O5</td><td rowspan="1" colspan="1">122.5 (2)</td></tr><tr><td rowspan="1" colspan="1">O7—Cu2—O10</td><td rowspan="1" colspan="1">86.73 (7)</td><td rowspan="1" colspan="1">O6—C5—C6</td><td rowspan="1" colspan="1">121.9 (2)</td></tr><tr><td rowspan="1" colspan="1">C1—O1—Cu2<sup>iii</sup></td><td rowspan="1" colspan="1">119.48 (16)</td><td rowspan="1" colspan="1">O5—C5—C6</td><td rowspan="1" colspan="1">115.6 (2)</td></tr><tr><td rowspan="1" colspan="1">H1WA—O1W—H1WB</td><td rowspan="1" colspan="1">106 (2)</td><td rowspan="1" colspan="1">C7—C6—C5</td><td rowspan="1" colspan="1">125.7 (2)</td></tr><tr><td rowspan="1" colspan="1">C1—O2—Cu1</td><td rowspan="1" colspan="1">118.31 (16)</td><td rowspan="1" colspan="1">C7—C6—H6</td><td rowspan="1" colspan="1">117.1</td></tr><tr><td rowspan="1" colspan="1">H2WA—O2W—H2WB</td><td rowspan="1" colspan="1">108 (2)</td><td rowspan="1" colspan="1">C5—C6—H6</td><td rowspan="1" colspan="1">117.1</td></tr><tr><td rowspan="1" colspan="1">C4—O3—Cu2</td><td rowspan="1" colspan="1">118.78 (16)</td><td rowspan="1" colspan="1">C6—C7—C8</td><td rowspan="1" colspan="1">125.7 (2)</td></tr><tr><td rowspan="1" colspan="1">H3WA—O3W—H3WB</td><td rowspan="1" colspan="1">106 (2)</td><td rowspan="1" colspan="1">C6—C7—H7</td><td rowspan="1" colspan="1">117.1</td></tr><tr><td rowspan="1" colspan="1">C4—O4—Cu2<sup>iii</sup></td><td rowspan="1" colspan="1">120.15 (16)</td><td rowspan="1" colspan="1">C8—C7—H7</td><td rowspan="1" colspan="1">117.1</td></tr><tr><td rowspan="1" colspan="1">C5—O5—Cu1</td><td rowspan="1" colspan="1">116.82 (16)</td><td rowspan="1" colspan="1">O8—C8—O7</td><td rowspan="1" colspan="1">122.7 (2)</td></tr><tr><td rowspan="1" colspan="1">C5—O6—Cu1<sup>iv</sup></td><td rowspan="1" colspan="1">123.65 (16)</td><td rowspan="1" colspan="1">O8—C8—C7</td><td rowspan="1" colspan="1">122.3 (2)</td></tr><tr><td rowspan="1" colspan="1">C8—O7—Cu2</td><td rowspan="1" colspan="1">119.51 (16)</td><td rowspan="1" colspan="1">O7—C8—C7</td><td rowspan="1" colspan="1">115.0 (2)</td></tr><tr><td rowspan="1" colspan="1">C8—O8—Cu1<sup>iv</sup></td><td rowspan="1" colspan="1">122.77 (16)</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">O6<sup>i</sup>—Cu1—O2—C1</td><td rowspan="1" colspan="1">−78.93 (18)</td><td rowspan="1" colspan="1">O2—C1—C2—C3</td><td rowspan="1" colspan="1">132.4 (3)</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Cu1—O2—C1</td><td rowspan="1" colspan="1">9.1 (7)</td><td rowspan="1" colspan="1">C1—C2—C3—C4</td><td rowspan="1" colspan="1">−0.1 (4)</td></tr><tr><td rowspan="1" colspan="1">O5—Cu1—O2—C1</td><td rowspan="1" colspan="1">97.21 (18)</td><td rowspan="1" colspan="1">Cu2—O3—C4—O4</td><td rowspan="1" colspan="1">−4.7 (3)</td></tr><tr><td rowspan="1" colspan="1">O9—Cu1—O2—C1</td><td rowspan="1" colspan="1">−174.27 (18)</td><td rowspan="1" colspan="1">Cu2—O3—C4—C3</td><td rowspan="1" colspan="1">174.94 (16)</td></tr><tr><td rowspan="1" colspan="1">O4<sup>ii</sup>—Cu2—O3—C4</td><td rowspan="1" colspan="1">−6.9 (9)</td><td rowspan="1" colspan="1">Cu2<sup>iii</sup>—O4—C4—O3</td><td rowspan="1" colspan="1">−175.98 (18)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>ii</sup>—Cu2—O3—C4</td><td rowspan="1" colspan="1">75.07 (18)</td><td rowspan="1" colspan="1">Cu2<sup>iii</sup>—O4—C4—C3</td><td rowspan="1" colspan="1">4.4 (3)</td></tr><tr><td rowspan="1" colspan="1">O7—Cu2—O3—C4</td><td rowspan="1" colspan="1">−101.05 (18)</td><td rowspan="1" colspan="1">C2—C3—C4—O3</td><td rowspan="1" colspan="1">−130.6 (3)</td></tr><tr><td rowspan="1" colspan="1">O10—Cu2—O3—C4</td><td rowspan="1" colspan="1">172.09 (19)</td><td rowspan="1" colspan="1">C2—C3—C4—O4</td><td rowspan="1" colspan="1">49.0 (4)</td></tr><tr><td rowspan="1" colspan="1">O6<sup>i</sup>—Cu1—O5—C5</td><td rowspan="1" colspan="1">−27.4 (11)</td><td rowspan="1" colspan="1">Cu1<sup>iv</sup>—O6—C5—O5</td><td rowspan="1" colspan="1">−175.24 (17)</td></tr><tr><td rowspan="1" colspan="1">O8<sup>i</sup>—Cu1—O5—C5</td><td rowspan="1" colspan="1">70.43 (17)</td><td rowspan="1" colspan="1">Cu1<sup>iv</sup>—O6—C5—C6</td><td rowspan="1" colspan="1">4.5 (3)</td></tr><tr><td rowspan="1" colspan="1">O2—Cu1—O5—C5</td><td rowspan="1" colspan="1">−102.78 (17)</td><td rowspan="1" colspan="1">Cu1—O5—C5—O6</td><td rowspan="1" colspan="1">−2.6 (3)</td></tr><tr><td rowspan="1" colspan="1">O9—Cu1—O5—C5</td><td rowspan="1" colspan="1">170.15 (18)</td><td rowspan="1" colspan="1">Cu1—O5—C5—C6</td><td rowspan="1" colspan="1">177.60 (16)</td></tr><tr><td rowspan="1" colspan="1">O4<sup>ii</sup>—Cu2—O7—C8</td><td rowspan="1" colspan="1">−74.33 (18)</td><td rowspan="1" colspan="1">O6—C5—C6—C7</td><td rowspan="1" colspan="1">47.7 (4)</td></tr><tr><td rowspan="1" colspan="1">O3—Cu2—O7—C8</td><td rowspan="1" colspan="1">100.36 (18)</td><td rowspan="1" colspan="1">O5—C5—C6—C7</td><td rowspan="1" colspan="1">−132.5 (3)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>ii</sup>—Cu2—O7—C8</td><td rowspan="1" colspan="1">16.7 (11)</td><td rowspan="1" colspan="1">C5—C6—C7—C8</td><td rowspan="1" colspan="1">1.2 (4)</td></tr><tr><td rowspan="1" colspan="1">O10—Cu2—O7—C8</td><td rowspan="1" colspan="1">−177.22 (18)</td><td rowspan="1" colspan="1">Cu1<sup>iv</sup>—O8—C8—O7</td><td rowspan="1" colspan="1">−178.04 (17)</td></tr><tr><td rowspan="1" colspan="1">Cu2<sup>iii</sup>—O1—C1—O2</td><td rowspan="1" colspan="1">173.13 (17)</td><td rowspan="1" colspan="1">Cu1<sup>iv</sup>—O8—C8—C7</td><td rowspan="1" colspan="1">1.3 (3)</td></tr><tr><td rowspan="1" colspan="1">Cu2<sup>iii</sup>—O1—C1—C2</td><td rowspan="1" colspan="1">−7.1 (3)</td><td rowspan="1" colspan="1">Cu2—O7—C8—O8</td><td rowspan="1" colspan="1">7.6 (3)</td></tr><tr><td rowspan="1" colspan="1">Cu1—O2—C1—O1</td><td rowspan="1" colspan="1">9.6 (3)</td><td rowspan="1" colspan="1">Cu2—O7—C8—C7</td><td rowspan="1" colspan="1">−171.73 (15)</td></tr><tr><td rowspan="1" colspan="1">Cu1—O2—C1—C2</td><td rowspan="1" colspan="1">−170.14 (16)</td><td rowspan="1" colspan="1">C6—C7—C8—O8</td><td rowspan="1" colspan="1">−52.5 (4)</td></tr><tr><td rowspan="1" colspan="1">O1—C1—C2—C3</td><td rowspan="1" colspan="1">−47.3 (4)</td><td rowspan="1" colspan="1">C6—C7—C8—O7</td><td rowspan="1" colspan="1">126.8 (3)</td></tr></table></table-wrap><p>Symmetry codes: (i) −<italic>x</italic>+2, <italic>y</italic>+1/2, −<italic>z</italic>+1/2; (ii) −<italic>x</italic>+1, <italic>y</italic>−1/2, −<italic>z</italic>+1/2; (iii) −<italic>x</italic>+1, <italic>y</italic>+1/2, −<italic>z</italic>+1/2; (iv) −<italic>x</italic>+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="d1e2536"><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">O1W—H1WA···O5</td><td rowspan="1" colspan="1">0.878 (16)</td><td rowspan="1" colspan="1">2.034 (17)</td><td rowspan="1" colspan="1">2.910 (3)</td><td rowspan="1" colspan="1">175 (3)</td></tr><tr><td rowspan="1" colspan="1">O1W—H1WB···O2W</td><td rowspan="1" colspan="1">0.864 (16)</td><td rowspan="1" colspan="1">2.034 (18)</td><td rowspan="1" colspan="1">2.863 (3)</td><td rowspan="1" colspan="1">161 (3)</td></tr><tr><td rowspan="1" colspan="1">O2W—H2WA···O7</td><td rowspan="1" colspan="1">0.861 (16)</td><td rowspan="1" colspan="1">1.967 (17)</td><td rowspan="1" colspan="1">2.827 (3)</td><td rowspan="1" colspan="1">177 (3)</td></tr><tr><td rowspan="1" colspan="1">O2W—H2WB···O3W</td><td rowspan="1" colspan="1">0.851 (16)</td><td rowspan="1" colspan="1">2.014 (18)</td><td rowspan="1" colspan="1">2.854 (3)</td><td rowspan="1" colspan="1">169 (3)</td></tr><tr><td rowspan="1" colspan="1">O3W—H3WA···O2<sup>v</sup></td><td rowspan="1" colspan="1">0.871 (16)</td><td rowspan="1" colspan="1">1.995 (19)</td><td rowspan="1" colspan="1">2.847 (2)</td><td rowspan="1" colspan="1">166 (3)</td></tr><tr><td rowspan="1" colspan="1">O3W—H3WB···O1W<sup>v</sup></td><td rowspan="1" colspan="1">0.857 (16)</td><td rowspan="1" colspan="1">2.17 (2)</td><td rowspan="1" colspan="1">2.928 (3)</td><td rowspan="1" colspan="1">148 (2)</td></tr><tr><td rowspan="1" colspan="1">O9—H9A···O1W<sup>vi</sup></td><td rowspan="1" colspan="1">0.853 (16)</td><td rowspan="1" colspan="1">1.987 (18)</td><td rowspan="1" colspan="1">2.831 (3)</td><td rowspan="1" colspan="1">170 (3)</td></tr><tr><td rowspan="1" colspan="1">O9—H9B···O10<sup>vii</sup></td><td rowspan="1" colspan="1">0.851 (16)</td><td rowspan="1" colspan="1">2.023 (19)</td><td rowspan="1" colspan="1">2.855 (3)</td><td rowspan="1" colspan="1">165 (2)</td></tr><tr><td rowspan="1" colspan="1">O10—H10A···O2W<sup>viii</sup></td><td rowspan="1" colspan="1">0.867 (16)</td><td rowspan="1" colspan="1">1.943 (17)</td><td rowspan="1" colspan="1">2.797 (3)</td><td rowspan="1" colspan="1">168 (3)</td></tr><tr><td rowspan="1" colspan="1">O10—H10B···O3W</td><td rowspan="1" colspan="1">0.846 (16)</td><td rowspan="1" colspan="1">2.059 (18)</td><td rowspan="1" colspan="1">2.879 (3)</td><td rowspan="1" colspan="1">163 (2)</td></tr></table></table-wrap><p>Symmetry codes: (v) −<italic>x</italic>+1, −<italic>y</italic>+1, −<italic>z</italic>; (vi) −<italic>x</italic>+2, −<italic>y</italic>+1, −<italic>z</italic>; (vii) <italic>x</italic>+1, <italic>y</italic>+1, <italic>z</italic>; (viii) −<italic>x</italic>+1, −<italic>y</italic>, −<italic>z</italic>.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Addison, A. W., Rao, T. N., Reedijk, J., van Rijn, J. & Verschoor, G. C. (1984). <italic>J. Chem. Soc. Dalton Trans.</italic> pp. 1349–1356.</mixed-citation></ref><ref id="bb2"><mixed-citation publication-type="other">Brown, K. A., Martin, D. P., Supkowski, R. M. & LaDuca, R. L. (2008). <italic>CrystEngComm</italic>, <bold>10</bold>, 846–855.</mixed-citation></ref><ref id="bb3"><mixed-citation publication-type="other">Bruker (2006). <italic>COSMO</italic>, <italic>APEX2</italic> and <italic>SAINT</italic> Bruker AXS Inc., Madison, Wisconsin, USA.</mixed-citation></ref><ref id="bb4"><mixed-citation publication-type="other">Palmer, D. (2007). <italic>CrystalMaker</italic> CrystalMaker Software Ltd, Bicester, Oxfordshire, England.</mixed-citation></ref><ref id="bb5"><mixed-citation publication-type="other">Sheldrick, G. M. (1996). <italic>SADABS</italic> University of Göttingen, Germany.</mixed-citation></ref><ref id="bb6"><mixed-citation publication-type="other">Sheldrick, G. M. (2008). <italic>Acta Cryst.</italic> A<bold>64</bold>, 112–122.</mixed-citation></ref><ref id="bb7"><mixed-citation publication-type="other">Zapf, P. J., LaDuca, R. L., Rarig, R. S., Johnson, K. M. III & Zubieta, J. (1998). <italic>Inorg. Chem.</italic><bold>37</bold>, 3411–3414.</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<italic>W</italic>—H1<italic>WA</italic>⋯O5</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.878 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.034 (17)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.910 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">175 (3)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1<italic>W</italic>—H1<italic>WB</italic>⋯O2<italic>W</italic></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.864 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.034 (18)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.863 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">161 (3)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O2<italic>W</italic>—H2<italic>WA</italic>⋯O7</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.861 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.967 (17)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.827 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">177 (3)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O2<italic>W</italic>—H2<italic>WB</italic>⋯O3<italic>W</italic></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.851 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.014 (18)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.854 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">169 (3)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O3<italic>W</italic>—H3<italic>WA</italic>⋯O2<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.871 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.995 (19)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.847 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">166 (3)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O3<italic>W</italic>—H3<italic>WB</italic>⋯O1<italic>W</italic><sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.857 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.17 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.928 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">148 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O9—H9<italic>A</italic>⋯O1<italic>W</italic><sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.853 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.987 (18)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.831 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">170 (3)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O9—H9<italic>B</italic>⋯O10<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.851 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.023 (19)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.855 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">165 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O10—H10<italic>A</italic>⋯O2<italic>W</italic><sup>iv</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.867 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.943 (17)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.797 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">168 (3)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O10—H10<italic>B</italic>⋯O3<italic>W</italic></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.846 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.059 (18)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.879 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">163 (2)</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-64-m1074-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-64-m1074-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-64-m1074-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iv) <inline-formula><inline-graphic xlink:href="e-64-m1074-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.</p></table-wrap-foot></table-wrap></floats-group></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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