MersV1, Pmc, Corpus, bibRecord, 000A19

Tetrakis(2,2′-bipyridine)di-μ3-hydroxido-bis(μ-2-oxidobenzoato)tetracopper(II) dinitrate tetrahydrate

Identifieur interne : 000A19 ( Pmc/Corpus ); précédent : 000A18; suivant : 000A20

Tetrakis(2,2′-bipyridine)di-μ3-hydroxido-bis(μ-2-oxidobenzoato)tetracopper(II) dinitrate tetrahydrate

Auteurs : Miao Feng ; Chao Gu ; Huai-Feng Mi ; Tong-Liang Hu

Source :

Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2011.

RBID : PMC:3089088

Abstract

The tetranuclear title complex, [Cu₄(C₇H₄O₃)₂(OH)₂(C₁₀H₈N₂)₄](NO₃)₂·4H₂O, has a crystallographically imposed centre of symmetry. The Cu^II atoms display a distorted square-pyramidal coordination geometry and are linked by two μ₂-phenolate O atoms from the salicylate ligands and two μ₃-hydroxo groups, forming a Cu₄O₄ core that adopts a ‘stepped-cubane’ geometry. In the crystal, the cations are linked by O—H⋯O hydrogen bonds to the nitrate anions, which are in turn connected via O—H⋯O interactions to centrosymmentric water tetramers.

Url:

http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3089088

DOI: 10.1107/S1600536811011433
PubMed: 21754263
PubMed Central: 3089088

Links to Exploration step

PMC:3089088

Le document en format XML

<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Tetrakis(2,2′-bipyridine)di-μ<sub>3</sub>
-hydroxido-bis(μ-2-oxidobenzoato)tetracopper(II) dinitrate tetrahydrate</title>
<author><name sortKey="Feng, Miao" sort="Feng, Miao" uniqKey="Feng M" first="Miao" last="Feng">Miao Feng</name>
<affiliation><nlm:aff id="a">Biochemical Section of Key Laboratory of Functional Polymer Materials, Ministry of Education of China, Chemical School of Nankai University, 300071 Tianjin,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Gu, Chao" sort="Gu, Chao" uniqKey="Gu C" first="Chao" last="Gu">Chao Gu</name>
<affiliation><nlm:aff id="b">Department of Chemistry, Nankai University, 300071 Tianjin ,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Mi, Huai Feng" sort="Mi, Huai Feng" uniqKey="Mi H" first="Huai-Feng" last="Mi">Huai-Feng Mi</name>
<affiliation><nlm:aff id="a">Biochemical Section of Key Laboratory of Functional Polymer Materials, Ministry of Education of China, Chemical School of Nankai University, 300071 Tianjin,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Hu, Tong Liang" sort="Hu, Tong Liang" uniqKey="Hu T" first="Tong-Liang" last="Hu">Tong-Liang Hu</name>
<affiliation><nlm:aff id="b">Department of Chemistry, Nankai University, 300071 Tianjin ,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
</titleStmt>
<publicationStmt><idno type="wicri:source">PMC</idno>
<idno type="pmid">21754263</idno>
<idno type="pmc">3089088</idno>
<idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3089088</idno>
<idno type="RBID">PMC:3089088</idno>
<idno type="doi">10.1107/S1600536811011433</idno>
<date when="2011">2011</date>
<idno type="wicri:Area/Pmc/Corpus">000A19</idno>
<idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000A19</idno>
</publicationStmt>
<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Tetrakis(2,2′-bipyridine)di-μ<sub>3</sub>
-hydroxido-bis(μ-2-oxidobenzoato)tetracopper(II) dinitrate tetrahydrate</title>
<author><name sortKey="Feng, Miao" sort="Feng, Miao" uniqKey="Feng M" first="Miao" last="Feng">Miao Feng</name>
<affiliation><nlm:aff id="a">Biochemical Section of Key Laboratory of Functional Polymer Materials, Ministry of Education of China, Chemical School of Nankai University, 300071 Tianjin,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Gu, Chao" sort="Gu, Chao" uniqKey="Gu C" first="Chao" last="Gu">Chao Gu</name>
<affiliation><nlm:aff id="b">Department of Chemistry, Nankai University, 300071 Tianjin ,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Mi, Huai Feng" sort="Mi, Huai Feng" uniqKey="Mi H" first="Huai-Feng" last="Mi">Huai-Feng Mi</name>
<affiliation><nlm:aff id="a">Biochemical Section of Key Laboratory of Functional Polymer Materials, Ministry of Education of China, Chemical School of Nankai University, 300071 Tianjin,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Hu, Tong Liang" sort="Hu, Tong Liang" uniqKey="Hu T" first="Tong-Liang" last="Hu">Tong-Liang Hu</name>
<affiliation><nlm:aff id="b">Department of Chemistry, Nankai University, 300071 Tianjin ,<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>
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</teiHeader>
<front><div type="abstract" xml:lang="en"><p>The tetranuclear title complex, [Cu<sub>4</sub>
(C<sub>7</sub>
H<sub>4</sub>
O<sub>3</sub>
)<sub>2</sub>
(OH)<sub>2</sub>
(C<sub>10</sub>
H<sub>8</sub>
N<sub>2</sub>
)<sub>4</sub>
](NO<sub>3</sub>
)<sub>2</sub>
·4H<sub>2</sub>
O, has a crystallographically imposed centre of symmetry. The Cu<sup>II</sup>
 atoms display a distorted square-pyramidal coordination geometry and are linked by two μ<sub>2</sub>
-phenolate O atoms from the salicylate ligands and two μ<sub>3</sub>
-hydroxo groups, forming a Cu<sub>4</sub>
O<sub>4</sub>
 core that adopts a ‘stepped-cubane’ geometry. In the crystal, the cations are linked by O—H⋯O hydrogen bonds to the nitrate anions, which are in turn connected <italic>via</italic>
 O—H⋯O interactions to centrosymmentric water tetramers.</p>
</div>
</front>
<back><div1 type="bibliography"><listBibl><biblStruct></biblStruct>
<biblStruct></biblStruct>
<biblStruct></biblStruct>
<biblStruct></biblStruct>
<biblStruct></biblStruct>
<biblStruct></biblStruct>
<biblStruct></biblStruct>
<biblStruct></biblStruct>
<biblStruct></biblStruct>
<biblStruct></biblStruct>
</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">21754263</article-id>
<article-id pub-id-type="pmc">3089088</article-id>
<article-id pub-id-type="publisher-id">gk2359</article-id>
<article-id pub-id-type="doi">10.1107/S1600536811011433</article-id>
<article-id pub-id-type="coden">ACSEBH</article-id>
<article-id pub-id-type="pii">S1600536811011433</article-id>
<article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject>
</subj-group>
</article-categories>
<title-group><article-title>Tetrakis(2,2′-bipyridine)di-μ<sub>3</sub>
-hydroxido-bis(μ-2-oxidobenzoato)tetracopper(II) dinitrate tetrahydrate</article-title>
<alt-title><italic>[Cu<sub>4</sub>
(C<sub>7</sub>
H<sub>4</sub>
O<sub>3</sub>
)<sub>2</sub>
(OH)<sub>2</sub>
(C<sub>10</sub>
H<sub>8</sub>
N<sub>2</sub>
)<sub>4</sub>
](NO<sub>3</sub>
)<sub>2</sub>
·4H<sub>2</sub>
O</italic>
</alt-title>
</title-group>
<contrib-group><contrib contrib-type="author"><name><surname>Feng</surname>
<given-names>Miao</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Gu</surname>
<given-names>Chao</given-names>
</name>
<xref ref-type="aff" rid="b">b</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Mi</surname>
<given-names>Huai-Feng</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>Hu</surname>
<given-names>Tong-Liang</given-names>
</name>
<xref ref-type="aff" rid="b">b</xref>
</contrib>
<aff id="a"><label>a</label>
Biochemical Section of Key Laboratory of Functional Polymer Materials, Ministry of Education of China, Chemical School of Nankai University, 300071 Tianjin,<country>People’s Republic of China</country>
</aff>
<aff id="b"><label>b</label>
Department of Chemistry, Nankai University, 300071 Tianjin ,<country>People’s Republic of China</country>
</aff>
</contrib-group>
<author-notes><corresp id="cor">Correspondence e-mail: <email>changlianze@gmail.com</email>
</corresp>
</author-notes>
<pub-date pub-type="collection"><day>01</day>
<month>5</month>
<year>2011</year>
</pub-date>
<pub-date pub-type="epub"><day>07</day>
<month>4</month>
<year>2011</year>
</pub-date>
<pub-date pub-type="pmc-release"><day>07</day>
<month>4</month>
<year>2011</year>
</pub-date>
<pmc-comment> PMC Release delay is 0 months and 0 days and was based on the 
 							. </pmc-comment>
      <volume>67</volume>
<issue>Pt 5</issue>
<issue-id pub-id-type="publisher-id">e110500</issue-id>
<fpage>m520</fpage>
<lpage>m520</lpage>
<history><date date-type="received"><day>20</day>
<month>3</month>
<year>2011</year>
</date>
<date date-type="accepted"><day>28</day>
<month>3</month>
<year>2011</year>
</date>
</history>
<permissions><copyright-statement>© Feng 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/S1600536811011433">A full version of this article is available from Crystallography Journals Online.</self-uri>
<abstract><p>The tetranuclear title complex, [Cu<sub>4</sub>
(C<sub>7</sub>
H<sub>4</sub>
O<sub>3</sub>
)<sub>2</sub>
(OH)<sub>2</sub>
(C<sub>10</sub>
H<sub>8</sub>
N<sub>2</sub>
)<sub>4</sub>
](NO<sub>3</sub>
)<sub>2</sub>
·4H<sub>2</sub>
O, has a crystallographically imposed centre of symmetry. The Cu<sup>II</sup>
 atoms display a distorted square-pyramidal coordination geometry and are linked by two μ<sub>2</sub>
-phenolate O atoms from the salicylate ligands and two μ<sub>3</sub>
-hydroxo groups, forming a Cu<sub>4</sub>
O<sub>4</sub>
 core that adopts a ‘stepped-cubane’ geometry. In the crystal, the cations are linked by O—H⋯O hydrogen bonds to the nitrate anions, which are in turn connected <italic>via</italic>
 O—H⋯O interactions to centrosymmentric water tetramers.</p>
</abstract>
</article-meta>
</front>
<body><sec id="sec1"><title>Related literature</title>
<p>For the structures of related complexes, see: Albada <italic>et al.</italic>
 (2002<xref ref-type="bibr" rid="bb1"> ▶</xref>
); Chandrasekhar <italic>et al.</italic>
 (2000<xref ref-type="bibr" rid="bb2"> ▶</xref>
); Lu <italic>et al.</italic>
 (2007<xref ref-type="bibr" rid="bb5"> ▶</xref>
); Sletten <italic>et al.</italic>
 (1990<xref ref-type="bibr" rid="bb8"> ▶</xref>
); Zheng & Lin (2002<xref ref-type="bibr" rid="bb10"> ▶</xref>
); Fan <italic>et al.</italic>
 (2009<xref ref-type="bibr" rid="bb3"> ▶</xref>
); Li <italic>et al.</italic>
 (2008<xref ref-type="bibr" rid="bb4"> ▶</xref>
).<chem-struct id="scheme1"><graphic xlink:href="e-67-0m520-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>4</sub>
(C<sub>7</sub>
H<sub>4</sub>
O<sub>3</sub>
)<sub>2</sub>
(OH)<sub>2</sub>
(C<sub>10</sub>
H<sub>8</sub>
N<sub>2</sub>
)<sub>4</sub>
](NO<sub>3</sub>
)<sub>2</sub>
·4H<sub>2</sub>
O</p>
</list-item>
<list-item><p><italic>M</italic>
<italic><sub>r</sub>
</italic>
 = 1381.20</p>
</list-item>
<list-item><p>Triclinic, <inline-formula><inline-graphic xlink:href="e-67-0m520-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
</p>
</list-item>
<list-item><p><italic>a</italic>
 = 10.280 (2) Å</p>
</list-item>
<list-item><p><italic>b</italic>
 = 11.777 (2) Å</p>
</list-item>
<list-item><p><italic>c</italic>
 = 12.276 (3) Å</p>
</list-item>
<list-item><p>α = 113.66 (3)°</p>
</list-item>
<list-item><p>β = 95.19 (3)°</p>
</list-item>
<list-item><p>γ = 96.58 (3)°</p>
</list-item>
<list-item><p><italic>V</italic>
 = 1337.0 (5) Å<sup>3</sup>
</p>
</list-item>
<list-item><p><italic>Z</italic>
 = 1</p>
</list-item>
<list-item><p>Mo <italic>K</italic>
α radiation</p>
</list-item>
<list-item><p>μ = 1.66 mm<sup>−1</sup>
</p>
</list-item>
<list-item><p><italic>T</italic>
 = 113 K</p>
</list-item>
<list-item><p>0.22 × 0.06 × 0.02 mm</p>
</list-item>
</list>
</p>
</sec>
<sec id="sec2.1.2"><title>Data collection</title>
<p><list list-type="simple"><list-item><p>Rigaku Saturn70 diffractometer</p>
</list-item>
<list-item><p>Absorption correction: multi-scan (<italic>CrystalClear</italic>
; Rigaku, 2005<xref ref-type="bibr" rid="bb6"> ▶</xref>
) <italic>T</italic>
<sub>min</sub>
 = 0.870, <italic>T</italic>
<sub>max</sub>
 = 1.000</p>
</list-item>
<list-item><p>17013 measured reflections</p>
</list-item>
<list-item><p>6339 independent reflections</p>
</list-item>
<list-item><p>4704 reflections with <italic>I</italic>
 > 2σ(<italic>I</italic>
)</p>
</list-item>
<list-item><p><italic>R</italic>
<sub>int</sub>
 = 0.049</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>
)] = 0.040</p>
</list-item>
<list-item><p><italic>wR</italic>
(<italic>F</italic>
<sup>2</sup>
) = 0.086</p>
</list-item>
<list-item><p><italic>S</italic>
 = 1.04</p>
</list-item>
<list-item><p>6339 reflections</p>
</list-item>
<list-item><p>388 parameters</p>
</list-item>
<list-item><p>H-atom parameters constrained</p>
</list-item>
<list-item><p>Δρ<sub>max</sub>
 = 0.81 e Å<sup>−3</sup>
</p>
</list-item>
<list-item><p>Δρ<sub>min</sub>
 = −0.55 e Å<sup>−3</sup>
</p>
</list-item>
</list>
</p>
</sec>
</sec>
<sec id="d5e625"><title></title>
<p>Data collection: <italic>CrystalClear</italic>
 (Rigaku, 2005<xref ref-type="bibr" rid="bb6"> ▶</xref>
); cell refinement: <italic>CrystalClear</italic>
; data reduction: <italic>CrystalClear</italic>
; program(s) used to solve structure: <italic>SHELXS97</italic>
 (Sheldrick, 2008<xref ref-type="bibr" rid="bb7"> ▶</xref>
); program(s) used to refine structure: <italic>SHELXL97</italic>
 (Sheldrick, 2008<xref ref-type="bibr" rid="bb7"> ▶</xref>
); molecular graphics: <italic>SHELXTL</italic>
 (Sheldrick, 2008<xref ref-type="bibr" rid="bb7"> ▶</xref>
); software used to prepare material for publication: <italic>publCIF</italic>
 (Westrip, 2010<xref ref-type="bibr" rid="bb9"> ▶</xref>
).</p>
</sec>
</sec>
<sec sec-type="supplementary-material"><title>Supplementary Material</title>
<supplementary-material content-type="local-data" xlink:href="e-67-0m520-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/S1600536811011433/gk2359sup1.cif">10.1107/S1600536811011433/gk2359sup1.cif</ext-link>
</p>
<media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-67-0m520-sup1.cif" position="float" xlink:type="simple"></media>
</supplementary-material>
<supplementary-material content-type="local-data" xlink:href="e-67-0m520-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/S1600536811011433/gk2359Isup2.hkl">10.1107/S1600536811011433/gk2359Isup2.hkl</ext-link>
</p>
<media mimetype="text" mime-subtype="plain" xlink:href="e-67-0m520-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?gk2359&file=gk2359sup0.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?gk2359sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>
; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?gk2359&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?gk2359">GK2359</ext-link>
).</p>
</fn>
</fn-group>
<ack><p>This work was supported by the National Natural Science Foundation of China (project approval No. 20974053).</p>
</ack>
<app-group><app><title>supplementary crystallographic 
information</title>
<sec id="comment"><title>Comment </title>
<p>Recently, some tetranuclear hydroxo-bridged copper(II) complexes with cubane
and the chair-like structure have been reported (Zheng & Lin, 2002;
Sletten
<italic>et al.</italic>
, 1990; Albada <italic>et al.</italic>
, 2002; Lu <italic>et
al.</italic>, 2007;
Chandrasekhar <italic>et al.</italic>
, 2000; Fan <italic>et al.</italic> 2009; Li
<italic>et al.</italic>2008). In this paper, the crystal structure of a new copper(II) complex
exhibiting a chair-like tetranuclear motif is presented.</p>
<p>The atom-numbering scheme of the title compound is shown in Fig. 1. The title
complex has a crystallographically imposed centre of symmetry, and consists of
a chair-like [Cu<sub>4</sub>
(C<sub>7</sub>
H<sub>4</sub>
O<sub>3</sub>
)<sub>2</sub>
(OH)<sub>2</sub>
(bpy)<sub>4</sub>
]2<sup>+</sup> dication (bpy =
2,2'-bipyridine), two nitrate anions, and four lattice water molecules. The
coordination geometry around each copper(II) ion can be described as a
five-coordinate distorted square pyramid. In the crystal packing, the nitrate
counter-anions stabilize the crystal structure through water O—H···O nitrate
hydrogen bonds and the complex molecules are linked into one-dimensional
chains by intermolecular O—H···O bonding interactions involving the solvent
water molecules and the nitrate counter-anions (Fig. 2 and Table 1).</p>
</sec>
<sec id="experimental"><title>Experimental </title>
<p>A mixture of salicylic acid (0.05 mmol), copper nitrate trihydrate (0.05 mmol),
2,2'-bipyridine (0.05 mmol) and 10 ml H<sub>2</sub>O were put into a 23-ml Teflon lined
reactor and heated at 418 K in oven for 48 h. After the autoclave was cooled
during 24 h to room temperature, the solid was filtered off. The resulting
filtrate was allowed to stand at room temperature, and slow evaporation for 3
weeks afforded block single crystals.</p>
</sec>
<sec id="refinement"><title>Refinement </title>
<p>H atoms bound to C atoms were positioned geometrically (C—H = 0.93 Å) and
allowed to ride on their parent atoms with <italic>U</italic>
<sub>iso</sub>(H) =
1.2<italic>U</italic>
<sub>eq</sub>(C). The H atoms of the water molecules were located in
Fourier difference maps and allowed to ride on their parent atoms with
<italic>U</italic>
<sub>iso</sub>
(H) = 1.5<italic>U</italic>
<sub>eq</sub>
(O)</p>
</sec>
<sec id="figures"><title>Figures</title>
<fig id="Fap1"><label>Fig. 1.</label>
<caption><p>The structure of the title compound with displacement ellipsoids drawn at the 50% probability level. Unlabeled atoms are related to the labeled ones by the symmetry operation 1-x, 1- y, 1-z.</p>
</caption>
<graphic xlink:href="e-67-0m520-fig1"></graphic>
</fig>
<fig id="Fap2"><label>Fig. 2.</label>
<caption><p>A packing diagram of the title compound. The O—H···O hydrogen bonds are shown as dashed lines.</p>
</caption>
<graphic xlink:href="e-67-0m520-fig2"></graphic>
</fig>
</sec>
<sec id="tablewrapcrystaldatalong"><title>Crystal data</title>
<table-wrap position="anchor" id="d1e174"><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>4</sub>
(C<sub>7</sub>
H<sub>4</sub>
O<sub>3</sub>
)<sub>2</sub>
(OH)<sub>2</sub>
(C<sub>10</sub>
H<sub>8</sub>
N<sub>2</sub>
)<sub>4</sub>
](NO<sub>3</sub>
)<sub>2</sub>
·4H<sub>2</sub>
O</td>
<td rowspan="1" colspan="1"><italic>Z</italic>
 = 1</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>M</italic>
<italic><sub>r</sub>
</italic>
 = 1381.20</td>
<td rowspan="1" colspan="1"><italic>F</italic>
(000) = 704</td>
</tr>
<tr><td rowspan="1" colspan="1">Triclinic, <italic>P</italic>
1</td>
<td rowspan="1" colspan="1"><italic>D</italic>
<sub>x</sub>
 = 1.715 Mg m<sup>−</sup>
<sup>3</sup>
</td>
</tr>
<tr><td rowspan="1" colspan="1">Hall symbol:  -P 1</td>
<td rowspan="1" colspan="1">Mo <italic>K</italic>
α radiation, λ = 0.71073 Å</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>a</italic>
 = 10.280 (2) Å</td>
<td rowspan="1" colspan="1">Cell parameters from 3709 reflections</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>b</italic>
 = 11.777 (2) Å</td>
<td rowspan="1" colspan="1">θ = 2.0–27.9°</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>c</italic>
 = 12.276 (3) Å</td>
<td rowspan="1" colspan="1">µ = 1.66 mm<sup>−</sup>
<sup>1</sup>
</td>
</tr>
<tr><td rowspan="1" colspan="1">α = 113.66 (3)°</td>
<td rowspan="1" colspan="1"><italic>T</italic>
 = 113 K</td>
</tr>
<tr><td rowspan="1" colspan="1">β = 95.19 (3)°</td>
<td rowspan="1" colspan="1">Platelet, blue</td>
</tr>
<tr><td rowspan="1" colspan="1">γ = 96.58 (3)°</td>
<td rowspan="1" colspan="1">0.22 × 0.06 × 0.02 mm</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>V</italic>
 = 1337.0 (5)  Å<sup>3</sup>
</td>
<td rowspan="1" colspan="1"></td>
</tr>
</table>
</table-wrap>
</sec>
<sec id="tablewrapdatacollectionlong"><title>Data collection</title>
<table-wrap position="anchor" id="d1e340"><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">Rigaku Saturn70 diffractometer</td>
<td rowspan="1" colspan="1">6339 independent reflections</td>
</tr>
<tr><td rowspan="1" colspan="1">Radiation source: rotating anode</td>
<td rowspan="1" colspan="1">4704 reflections with <italic>I</italic>
 > 2σ(<italic>I</italic>
)</td>
</tr>
<tr><td rowspan="1" colspan="1">confocal</td>
<td rowspan="1" colspan="1"><italic>R</italic>
<sub>int</sub>
 = 0.049</td>
</tr>
<tr><td rowspan="1" colspan="1">Detector resolution: 28.5714 pixels mm<sup>-1</sup>
</td>
<td rowspan="1" colspan="1">θ<sub>max</sub>
 = 27.9°, θ<sub>min</sub>
 = 1.8°</td>
</tr>
<tr><td rowspan="1" colspan="1">ω scans</td>
<td rowspan="1" colspan="1"><italic>h</italic>
 = −13→13</td>
</tr>
<tr><td rowspan="1" colspan="1">Absorption correction: multi-scan (<italic>CrystalClear</italic>
; Rigaku, 2005)</td>
<td rowspan="1" colspan="1"><italic>k</italic>
 = −15→15</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>T</italic>
<sub>min</sub>
 = 0.870, <italic>T</italic>
<sub>max</sub>
 = 1.000</td>
<td rowspan="1" colspan="1"><italic>l</italic>
 = −16→16</td>
</tr>
<tr><td rowspan="1" colspan="1">17013 measured reflections</td>
<td rowspan="1" colspan="1"></td>
</tr>
</table>
</table-wrap>
</sec>
<sec id="tablewraprefinementdatalong"><title>Refinement</title>
<table-wrap position="anchor" id="d1e460"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col>
<col span="1"></col>
</colgroup>
<tr><td rowspan="1" colspan="1">Refinement on <italic>F</italic>
<sup>2</sup>
</td>
<td rowspan="1" colspan="1">Primary atom site location: structure-invariant direct methods</td>
</tr>
<tr><td rowspan="1" colspan="1">Least-squares matrix: full</td>
<td rowspan="1" colspan="1">Secondary atom site location: difference Fourier map</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>R</italic>
[<italic>F</italic>
<sup>2</sup>
 > 2σ(<italic>F</italic>
<sup>2</sup>
)] = 0.040</td>
<td rowspan="1" colspan="1">Hydrogen site location: inferred from neighbouring sites</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>wR</italic>
(<italic>F</italic>
<sup>2</sup>
) = 0.086</td>
<td rowspan="1" colspan="1">H-atom parameters constrained</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>S</italic>
 = 1.04</td>
<td rowspan="1" colspan="1"><italic>w</italic>
 = 1/[σ<sup>2</sup>
(<italic>F</italic>
<sub>o</sub>
<sup>2</sup>
) + (0.0365<italic>P</italic>
)<sup>2</sup>
]  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">6339 reflections</td>
<td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub>
 = 0.001</td>
</tr>
<tr><td rowspan="1" colspan="1">388 parameters</td>
<td rowspan="1" colspan="1">Δρ<sub>max</sub>
 = 0.81 e Å<sup>−</sup>
<sup>3</sup>
</td>
</tr>
<tr><td rowspan="1" colspan="1">0 restraints</td>
<td rowspan="1" colspan="1">Δρ<sub>min</sub>
 = −0.55 e Å<sup>−</sup>
<sup>3</sup>
</td>
</tr>
</table>
</table-wrap>
</sec>
<sec id="specialdetails"><title>Special details</title>
<table-wrap position="anchor" id="d1e614"><table rules="all" frame="box" style="table-layout:fixed"><tr><td rowspan="1" colspan="1">Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes.</td>
</tr>
<tr><td rowspan="1" colspan="1">Refinement. Refinement of <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="d1e713"><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">0.51741 (3)</td>
<td rowspan="1" colspan="1">0.52708 (3)</td>
<td rowspan="1" colspan="1">0.39192 (3)</td>
<td rowspan="1" colspan="1">0.01034 (9)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">Cu2</td>
<td rowspan="1" colspan="1">0.22148 (3)</td>
<td rowspan="1" colspan="1">0.45741 (3)</td>
<td rowspan="1" colspan="1">0.39624 (3)</td>
<td rowspan="1" colspan="1">0.01153 (9)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O1</td>
<td rowspan="1" colspan="1">0.18797 (17)</td>
<td rowspan="1" colspan="1">0.37760 (17)</td>
<td rowspan="1" colspan="1">0.22317 (15)</td>
<td rowspan="1" colspan="1">0.0141 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O2</td>
<td rowspan="1" colspan="1">0.15228 (19)</td>
<td rowspan="1" colspan="1">0.38000 (18)</td>
<td rowspan="1" colspan="1">0.04362 (15)</td>
<td rowspan="1" colspan="1">0.0213 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O3</td>
<td rowspan="1" colspan="1">0.32811 (16)</td>
<td rowspan="1" colspan="1">0.60131 (16)</td>
<td rowspan="1" colspan="1">0.39640 (15)</td>
<td rowspan="1" colspan="1">0.0117 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O4</td>
<td rowspan="1" colspan="1">0.42106 (16)</td>
<td rowspan="1" colspan="1">0.40125 (16)</td>
<td rowspan="1" colspan="1">0.43430 (14)</td>
<td rowspan="1" colspan="1">0.0111 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H4W</td>
<td rowspan="1" colspan="1">0.4216</td>
<td rowspan="1" colspan="1">0.3340</td>
<td rowspan="1" colspan="1">0.4009</td>
<td rowspan="1" colspan="1">0.017*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">N1</td>
<td rowspan="1" colspan="1">0.6105 (2)</td>
<td rowspan="1" colspan="1">0.6598 (2)</td>
<td rowspan="1" colspan="1">0.35125 (18)</td>
<td rowspan="1" colspan="1">0.0118 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">N2</td>
<td rowspan="1" colspan="1">0.5192 (2)</td>
<td rowspan="1" colspan="1">0.4242 (2)</td>
<td rowspan="1" colspan="1">0.21681 (18)</td>
<td rowspan="1" colspan="1">0.0124 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">N3</td>
<td rowspan="1" colspan="1">0.1940 (2)</td>
<td rowspan="1" colspan="1">0.5494 (2)</td>
<td rowspan="1" colspan="1">0.56784 (18)</td>
<td rowspan="1" colspan="1">0.0129 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">N4</td>
<td rowspan="1" colspan="1">0.11500 (19)</td>
<td rowspan="1" colspan="1">0.3170 (2)</td>
<td rowspan="1" colspan="1">0.41558 (19)</td>
<td rowspan="1" colspan="1">0.0125 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C1</td>
<td rowspan="1" colspan="1">0.1809 (2)</td>
<td rowspan="1" colspan="1">0.4365 (3)</td>
<td rowspan="1" colspan="1">0.1550 (2)</td>
<td rowspan="1" colspan="1">0.0137 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C2</td>
<td rowspan="1" colspan="1">0.2038 (2)</td>
<td rowspan="1" colspan="1">0.5778 (3)</td>
<td rowspan="1" colspan="1">0.2097 (2)</td>
<td rowspan="1" colspan="1">0.0133 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C3</td>
<td rowspan="1" colspan="1">0.1470 (3)</td>
<td rowspan="1" colspan="1">0.6394 (3)</td>
<td rowspan="1" colspan="1">0.1445 (2)</td>
<td rowspan="1" colspan="1">0.0186 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H3</td>
<td rowspan="1" colspan="1">0.0955</td>
<td rowspan="1" colspan="1">0.5918</td>
<td rowspan="1" colspan="1">0.0699</td>
<td rowspan="1" colspan="1">0.022*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C4</td>
<td rowspan="1" colspan="1">0.1661 (3)</td>
<td rowspan="1" colspan="1">0.7685 (3)</td>
<td rowspan="1" colspan="1">0.1887 (3)</td>
<td rowspan="1" colspan="1">0.0210 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H4</td>
<td rowspan="1" colspan="1">0.1250</td>
<td rowspan="1" colspan="1">0.8074</td>
<td rowspan="1" colspan="1">0.1457</td>
<td rowspan="1" colspan="1">0.025*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C5</td>
<td rowspan="1" colspan="1">0.2466 (3)</td>
<td rowspan="1" colspan="1">0.8402 (3)</td>
<td rowspan="1" colspan="1">0.2976 (2)</td>
<td rowspan="1" colspan="1">0.0191 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H5</td>
<td rowspan="1" colspan="1">0.2630</td>
<td rowspan="1" colspan="1">0.9272</td>
<td rowspan="1" colspan="1">0.3257</td>
<td rowspan="1" colspan="1">0.023*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C6</td>
<td rowspan="1" colspan="1">0.3031 (2)</td>
<td rowspan="1" colspan="1">0.7829 (3)</td>
<td rowspan="1" colspan="1">0.3652 (2)</td>
<td rowspan="1" colspan="1">0.0149 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H6</td>
<td rowspan="1" colspan="1">0.3570</td>
<td rowspan="1" colspan="1">0.8319</td>
<td rowspan="1" colspan="1">0.4382</td>
<td rowspan="1" colspan="1">0.018*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C7</td>
<td rowspan="1" colspan="1">0.2792 (2)</td>
<td rowspan="1" colspan="1">0.6517 (2)</td>
<td rowspan="1" colspan="1">0.3240 (2)</td>
<td rowspan="1" colspan="1">0.0111 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C8</td>
<td rowspan="1" colspan="1">0.6352 (2)</td>
<td rowspan="1" colspan="1">0.7830 (3)</td>
<td rowspan="1" colspan="1">0.4223 (2)</td>
<td rowspan="1" colspan="1">0.0155 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H8</td>
<td rowspan="1" colspan="1">0.6160</td>
<td rowspan="1" colspan="1">0.8105</td>
<td rowspan="1" colspan="1">0.5005</td>
<td rowspan="1" colspan="1">0.019*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C9</td>
<td rowspan="1" colspan="1">0.6884 (3)</td>
<td rowspan="1" colspan="1">0.8708 (3)</td>
<td rowspan="1" colspan="1">0.3830 (2)</td>
<td rowspan="1" colspan="1">0.0183 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H9</td>
<td rowspan="1" colspan="1">0.7009</td>
<td rowspan="1" colspan="1">0.9563</td>
<td rowspan="1" colspan="1">0.4329</td>
<td rowspan="1" colspan="1">0.022*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C10</td>
<td rowspan="1" colspan="1">0.7227 (3)</td>
<td rowspan="1" colspan="1">0.8296 (3)</td>
<td rowspan="1" colspan="1">0.2684 (2)</td>
<td rowspan="1" colspan="1">0.0206 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H10</td>
<td rowspan="1" colspan="1">0.7614</td>
<td rowspan="1" colspan="1">0.8867</td>
<td rowspan="1" colspan="1">0.2411</td>
<td rowspan="1" colspan="1">0.025*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C11</td>
<td rowspan="1" colspan="1">0.6983 (3)</td>
<td rowspan="1" colspan="1">0.7019 (3)</td>
<td rowspan="1" colspan="1">0.1951 (2)</td>
<td rowspan="1" colspan="1">0.0185 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H11</td>
<td rowspan="1" colspan="1">0.7221</td>
<td rowspan="1" colspan="1">0.6719</td>
<td rowspan="1" colspan="1">0.1184</td>
<td rowspan="1" colspan="1">0.022*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C12</td>
<td rowspan="1" colspan="1">0.6383 (2)</td>
<td rowspan="1" colspan="1">0.6195 (3)</td>
<td rowspan="1" colspan="1">0.2374 (2)</td>
<td rowspan="1" colspan="1">0.0138 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C13</td>
<td rowspan="1" colspan="1">0.4658 (3)</td>
<td rowspan="1" colspan="1">0.3033 (3)</td>
<td rowspan="1" colspan="1">0.1531 (2)</td>
<td rowspan="1" colspan="1">0.0157 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H13</td>
<td rowspan="1" colspan="1">0.4132</td>
<td rowspan="1" colspan="1">0.2630</td>
<td rowspan="1" colspan="1">0.1890</td>
<td rowspan="1" colspan="1">0.019*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C14</td>
<td rowspan="1" colspan="1">0.4855 (3)</td>
<td rowspan="1" colspan="1">0.2356 (3)</td>
<td rowspan="1" colspan="1">0.0354 (2)</td>
<td rowspan="1" colspan="1">0.0187 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H14</td>
<td rowspan="1" colspan="1">0.4479</td>
<td rowspan="1" colspan="1">0.1513</td>
<td rowspan="1" colspan="1">−0.0064</td>
<td rowspan="1" colspan="1">0.022*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C15</td>
<td rowspan="1" colspan="1">0.5623 (3)</td>
<td rowspan="1" colspan="1">0.2961 (3)</td>
<td rowspan="1" colspan="1">−0.0183 (2)</td>
<td rowspan="1" colspan="1">0.0203 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H15</td>
<td rowspan="1" colspan="1">0.5789</td>
<td rowspan="1" colspan="1">0.2524</td>
<td rowspan="1" colspan="1">−0.0963</td>
<td rowspan="1" colspan="1">0.024*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C16</td>
<td rowspan="1" colspan="1">0.6144 (3)</td>
<td rowspan="1" colspan="1">0.4225 (3)</td>
<td rowspan="1" colspan="1">0.0452 (2)</td>
<td rowspan="1" colspan="1">0.0178 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H16</td>
<td rowspan="1" colspan="1">0.6641</td>
<td rowspan="1" colspan="1">0.4652</td>
<td rowspan="1" colspan="1">0.0095</td>
<td rowspan="1" colspan="1">0.021*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C17</td>
<td rowspan="1" colspan="1">0.5915 (2)</td>
<td rowspan="1" colspan="1">0.4845 (3)</td>
<td rowspan="1" colspan="1">0.1626 (2)</td>
<td rowspan="1" colspan="1">0.0126 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C18</td>
<td rowspan="1" colspan="1">0.2375 (2)</td>
<td rowspan="1" colspan="1">0.6718 (2)</td>
<td rowspan="1" colspan="1">0.6373 (2)</td>
<td rowspan="1" colspan="1">0.0145 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H18</td>
<td rowspan="1" colspan="1">0.2852</td>
<td rowspan="1" colspan="1">0.7200</td>
<td rowspan="1" colspan="1">0.6054</td>
<td rowspan="1" colspan="1">0.017*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C19</td>
<td rowspan="1" colspan="1">0.2137 (3)</td>
<td rowspan="1" colspan="1">0.7287 (3)</td>
<td rowspan="1" colspan="1">0.7552 (2)</td>
<td rowspan="1" colspan="1">0.0192 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H19</td>
<td rowspan="1" colspan="1">0.2441</td>
<td rowspan="1" colspan="1">0.8139</td>
<td rowspan="1" colspan="1">0.8017</td>
<td rowspan="1" colspan="1">0.023*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C20</td>
<td rowspan="1" colspan="1">0.1436 (3)</td>
<td rowspan="1" colspan="1">0.6557 (3)</td>
<td rowspan="1" colspan="1">0.8020 (2)</td>
<td rowspan="1" colspan="1">0.0200 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H20</td>
<td rowspan="1" colspan="1">0.1261</td>
<td rowspan="1" colspan="1">0.6915</td>
<td rowspan="1" colspan="1">0.8807</td>
<td rowspan="1" colspan="1">0.024*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C21</td>
<td rowspan="1" colspan="1">0.0998 (2)</td>
<td rowspan="1" colspan="1">0.5291 (3)</td>
<td rowspan="1" colspan="1">0.7310 (2)</td>
<td rowspan="1" colspan="1">0.0168 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H21</td>
<td rowspan="1" colspan="1">0.0539</td>
<td rowspan="1" colspan="1">0.4789</td>
<td rowspan="1" colspan="1">0.7618</td>
<td rowspan="1" colspan="1">0.020*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C22</td>
<td rowspan="1" colspan="1">0.1252 (2)</td>
<td rowspan="1" colspan="1">0.4782 (3)</td>
<td rowspan="1" colspan="1">0.6133 (2)</td>
<td rowspan="1" colspan="1">0.0137 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C23</td>
<td rowspan="1" colspan="1">0.0808 (3)</td>
<td rowspan="1" colspan="1">0.1999 (3)</td>
<td rowspan="1" colspan="1">0.3308 (2)</td>
<td rowspan="1" colspan="1">0.0177 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H23</td>
<td rowspan="1" colspan="1">0.1046</td>
<td rowspan="1" colspan="1">0.1817</td>
<td rowspan="1" colspan="1">0.2550</td>
<td rowspan="1" colspan="1">0.021*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C24</td>
<td rowspan="1" colspan="1">0.0113 (3)</td>
<td rowspan="1" colspan="1">0.1040 (3)</td>
<td rowspan="1" colspan="1">0.3514 (2)</td>
<td rowspan="1" colspan="1">0.0193 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H24</td>
<td rowspan="1" colspan="1">−0.0108</td>
<td rowspan="1" colspan="1">0.0228</td>
<td rowspan="1" colspan="1">0.2912</td>
<td rowspan="1" colspan="1">0.023*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C25</td>
<td rowspan="1" colspan="1">−0.0243 (3)</td>
<td rowspan="1" colspan="1">0.1336 (3)</td>
<td rowspan="1" colspan="1">0.4651 (3)</td>
<td rowspan="1" colspan="1">0.0215 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H25</td>
<td rowspan="1" colspan="1">−0.0719</td>
<td rowspan="1" colspan="1">0.0717</td>
<td rowspan="1" colspan="1">0.4815</td>
<td rowspan="1" colspan="1">0.026*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C26</td>
<td rowspan="1" colspan="1">0.0107 (2)</td>
<td rowspan="1" colspan="1">0.2547 (3)</td>
<td rowspan="1" colspan="1">0.5538 (2)</td>
<td rowspan="1" colspan="1">0.0176 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H26</td>
<td rowspan="1" colspan="1">−0.0125</td>
<td rowspan="1" colspan="1">0.2749</td>
<td rowspan="1" colspan="1">0.6301</td>
<td rowspan="1" colspan="1">0.021*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C27</td>
<td rowspan="1" colspan="1">0.0809 (2)</td>
<td rowspan="1" colspan="1">0.3453 (3)</td>
<td rowspan="1" colspan="1">0.5271 (2)</td>
<td rowspan="1" colspan="1">0.0137 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O5</td>
<td rowspan="1" colspan="1">0.5540 (2)</td>
<td rowspan="1" colspan="1">0.0871 (2)</td>
<td rowspan="1" colspan="1">0.3318 (2)</td>
<td rowspan="1" colspan="1">0.0436 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O6</td>
<td rowspan="1" colspan="1">0.4419 (2)</td>
<td rowspan="1" colspan="1">−0.0024 (2)</td>
<td rowspan="1" colspan="1">0.15320 (19)</td>
<td rowspan="1" colspan="1">0.0460 (7)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O7</td>
<td rowspan="1" colspan="1">0.3639 (2)</td>
<td rowspan="1" colspan="1">0.13765 (19)</td>
<td rowspan="1" colspan="1">0.29450 (18)</td>
<td rowspan="1" colspan="1">0.0261 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">N5</td>
<td rowspan="1" colspan="1">0.4554 (2)</td>
<td rowspan="1" colspan="1">0.0740 (2)</td>
<td rowspan="1" colspan="1">0.2603 (2)</td>
<td rowspan="1" colspan="1">0.0219 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O8</td>
<td rowspan="1" colspan="1">0.1781 (2)</td>
<td rowspan="1" colspan="1">0.9602 (2)</td>
<td rowspan="1" colspan="1">0.01777 (19)</td>
<td rowspan="1" colspan="1">0.0361 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H1W</td>
<td rowspan="1" colspan="1">0.2414</td>
<td rowspan="1" colspan="1">0.9788</td>
<td rowspan="1" colspan="1">0.0663</td>
<td rowspan="1" colspan="1">0.054*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H2W</td>
<td rowspan="1" colspan="1">0.1077</td>
<td rowspan="1" colspan="1">0.9446</td>
<td rowspan="1" colspan="1">0.0479</td>
<td rowspan="1" colspan="1">0.054*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O9</td>
<td rowspan="1" colspan="1">0.0737 (2)</td>
<td rowspan="1" colspan="1">0.1196 (2)</td>
<td rowspan="1" colspan="1">0.93420 (18)</td>
<td rowspan="1" colspan="1">0.0336 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H3W</td>
<td rowspan="1" colspan="1">0.1170</td>
<td rowspan="1" colspan="1">0.0894</td>
<td rowspan="1" colspan="1">0.9614</td>
<td rowspan="1" colspan="1">0.050*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H5W</td>
<td rowspan="1" colspan="1">0.0904</td>
<td rowspan="1" colspan="1">0.1926</td>
<td rowspan="1" colspan="1">0.9720</td>
<td rowspan="1" colspan="1">0.050*</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="d1e1587"><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">0.01258 (16)</td>
<td rowspan="1" colspan="1">0.01008 (17)</td>
<td rowspan="1" colspan="1">0.00903 (15)</td>
<td rowspan="1" colspan="1">0.00210 (13)</td>
<td rowspan="1" colspan="1">0.00294 (12)</td>
<td rowspan="1" colspan="1">0.00431 (13)</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu2</td>
<td rowspan="1" colspan="1">0.01248 (17)</td>
<td rowspan="1" colspan="1">0.01164 (17)</td>
<td rowspan="1" colspan="1">0.01137 (16)</td>
<td rowspan="1" colspan="1">0.00126 (13)</td>
<td rowspan="1" colspan="1">0.00235 (12)</td>
<td rowspan="1" colspan="1">0.00577 (13)</td>
</tr>
<tr><td rowspan="1" colspan="1">O1</td>
<td rowspan="1" colspan="1">0.0184 (10)</td>
<td rowspan="1" colspan="1">0.0127 (9)</td>
<td rowspan="1" colspan="1">0.0116 (9)</td>
<td rowspan="1" colspan="1">0.0013 (8)</td>
<td rowspan="1" colspan="1">0.0023 (7)</td>
<td rowspan="1" colspan="1">0.0058 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">O2</td>
<td rowspan="1" colspan="1">0.0302 (11)</td>
<td rowspan="1" colspan="1">0.0198 (11)</td>
<td rowspan="1" colspan="1">0.0104 (9)</td>
<td rowspan="1" colspan="1">0.0007 (9)</td>
<td rowspan="1" colspan="1">0.0018 (8)</td>
<td rowspan="1" colspan="1">0.0041 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">O3</td>
<td rowspan="1" colspan="1">0.0091 (9)</td>
<td rowspan="1" colspan="1">0.0131 (9)</td>
<td rowspan="1" colspan="1">0.0155 (9)</td>
<td rowspan="1" colspan="1">0.0020 (7)</td>
<td rowspan="1" colspan="1">0.0012 (7)</td>
<td rowspan="1" colspan="1">0.0087 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">O4</td>
<td rowspan="1" colspan="1">0.0144 (9)</td>
<td rowspan="1" colspan="1">0.0090 (9)</td>
<td rowspan="1" colspan="1">0.0105 (9)</td>
<td rowspan="1" colspan="1">0.0034 (7)</td>
<td rowspan="1" colspan="1">0.0024 (7)</td>
<td rowspan="1" colspan="1">0.0040 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1</td>
<td rowspan="1" colspan="1">0.0123 (11)</td>
<td rowspan="1" colspan="1">0.0132 (11)</td>
<td rowspan="1" colspan="1">0.0115 (10)</td>
<td rowspan="1" colspan="1">0.0048 (9)</td>
<td rowspan="1" colspan="1">0.0038 (9)</td>
<td rowspan="1" colspan="1">0.0057 (9)</td>
</tr>
<tr><td rowspan="1" colspan="1">N2</td>
<td rowspan="1" colspan="1">0.0145 (11)</td>
<td rowspan="1" colspan="1">0.0143 (11)</td>
<td rowspan="1" colspan="1">0.0100 (10)</td>
<td rowspan="1" colspan="1">0.0053 (9)</td>
<td rowspan="1" colspan="1">0.0033 (9)</td>
<td rowspan="1" colspan="1">0.0056 (9)</td>
</tr>
<tr><td rowspan="1" colspan="1">N3</td>
<td rowspan="1" colspan="1">0.0126 (11)</td>
<td rowspan="1" colspan="1">0.0123 (11)</td>
<td rowspan="1" colspan="1">0.0135 (11)</td>
<td rowspan="1" colspan="1">0.0017 (9)</td>
<td rowspan="1" colspan="1">0.0014 (9)</td>
<td rowspan="1" colspan="1">0.0053 (9)</td>
</tr>
<tr><td rowspan="1" colspan="1">N4</td>
<td rowspan="1" colspan="1">0.0093 (11)</td>
<td rowspan="1" colspan="1">0.0156 (12)</td>
<td rowspan="1" colspan="1">0.0151 (11)</td>
<td rowspan="1" colspan="1">0.0034 (9)</td>
<td rowspan="1" colspan="1">0.0035 (9)</td>
<td rowspan="1" colspan="1">0.0081 (10)</td>
</tr>
<tr><td rowspan="1" colspan="1">C1</td>
<td rowspan="1" colspan="1">0.0106 (13)</td>
<td rowspan="1" colspan="1">0.0163 (14)</td>
<td rowspan="1" colspan="1">0.0134 (13)</td>
<td rowspan="1" colspan="1">0.0028 (11)</td>
<td rowspan="1" colspan="1">0.0042 (11)</td>
<td rowspan="1" colspan="1">0.0048 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">C2</td>
<td rowspan="1" colspan="1">0.0127 (13)</td>
<td rowspan="1" colspan="1">0.0175 (14)</td>
<td rowspan="1" colspan="1">0.0145 (13)</td>
<td rowspan="1" colspan="1">0.0051 (11)</td>
<td rowspan="1" colspan="1">0.0067 (11)</td>
<td rowspan="1" colspan="1">0.0098 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">C3</td>
<td rowspan="1" colspan="1">0.0166 (14)</td>
<td rowspan="1" colspan="1">0.0275 (17)</td>
<td rowspan="1" colspan="1">0.0174 (14)</td>
<td rowspan="1" colspan="1">0.0024 (12)</td>
<td rowspan="1" colspan="1">0.0030 (11)</td>
<td rowspan="1" colspan="1">0.0153 (13)</td>
</tr>
<tr><td rowspan="1" colspan="1">C4</td>
<td rowspan="1" colspan="1">0.0193 (15)</td>
<td rowspan="1" colspan="1">0.0261 (16)</td>
<td rowspan="1" colspan="1">0.0275 (16)</td>
<td rowspan="1" colspan="1">0.0084 (13)</td>
<td rowspan="1" colspan="1">0.0063 (13)</td>
<td rowspan="1" colspan="1">0.0195 (14)</td>
</tr>
<tr><td rowspan="1" colspan="1">C5</td>
<td rowspan="1" colspan="1">0.0208 (15)</td>
<td rowspan="1" colspan="1">0.0166 (15)</td>
<td rowspan="1" colspan="1">0.0270 (15)</td>
<td rowspan="1" colspan="1">0.0060 (12)</td>
<td rowspan="1" colspan="1">0.0113 (12)</td>
<td rowspan="1" colspan="1">0.0138 (13)</td>
</tr>
<tr><td rowspan="1" colspan="1">C6</td>
<td rowspan="1" colspan="1">0.0118 (13)</td>
<td rowspan="1" colspan="1">0.0174 (14)</td>
<td rowspan="1" colspan="1">0.0152 (13)</td>
<td rowspan="1" colspan="1">0.0020 (11)</td>
<td rowspan="1" colspan="1">0.0023 (11)</td>
<td rowspan="1" colspan="1">0.0065 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">C7</td>
<td rowspan="1" colspan="1">0.0085 (12)</td>
<td rowspan="1" colspan="1">0.0134 (13)</td>
<td rowspan="1" colspan="1">0.0146 (13)</td>
<td rowspan="1" colspan="1">0.0052 (10)</td>
<td rowspan="1" colspan="1">0.0056 (10)</td>
<td rowspan="1" colspan="1">0.0073 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">C8</td>
<td rowspan="1" colspan="1">0.0157 (13)</td>
<td rowspan="1" colspan="1">0.0153 (14)</td>
<td rowspan="1" colspan="1">0.0155 (13)</td>
<td rowspan="1" colspan="1">0.0031 (11)</td>
<td rowspan="1" colspan="1">0.0053 (11)</td>
<td rowspan="1" colspan="1">0.0057 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">C9</td>
<td rowspan="1" colspan="1">0.0183 (14)</td>
<td rowspan="1" colspan="1">0.0142 (14)</td>
<td rowspan="1" colspan="1">0.0187 (14)</td>
<td rowspan="1" colspan="1">−0.0009 (12)</td>
<td rowspan="1" colspan="1">−0.0012 (11)</td>
<td rowspan="1" colspan="1">0.0050 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C10</td>
<td rowspan="1" colspan="1">0.0210 (15)</td>
<td rowspan="1" colspan="1">0.0212 (16)</td>
<td rowspan="1" colspan="1">0.0234 (15)</td>
<td rowspan="1" colspan="1">−0.0024 (12)</td>
<td rowspan="1" colspan="1">0.0049 (12)</td>
<td rowspan="1" colspan="1">0.0145 (13)</td>
</tr>
<tr><td rowspan="1" colspan="1">C11</td>
<td rowspan="1" colspan="1">0.0173 (14)</td>
<td rowspan="1" colspan="1">0.0252 (16)</td>
<td rowspan="1" colspan="1">0.0161 (13)</td>
<td rowspan="1" colspan="1">0.0012 (12)</td>
<td rowspan="1" colspan="1">0.0036 (11)</td>
<td rowspan="1" colspan="1">0.0121 (13)</td>
</tr>
<tr><td rowspan="1" colspan="1">C12</td>
<td rowspan="1" colspan="1">0.0112 (13)</td>
<td rowspan="1" colspan="1">0.0186 (14)</td>
<td rowspan="1" colspan="1">0.0140 (13)</td>
<td rowspan="1" colspan="1">0.0037 (11)</td>
<td rowspan="1" colspan="1">0.0029 (10)</td>
<td rowspan="1" colspan="1">0.0086 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C13</td>
<td rowspan="1" colspan="1">0.0168 (14)</td>
<td rowspan="1" colspan="1">0.0155 (14)</td>
<td rowspan="1" colspan="1">0.0148 (13)</td>
<td rowspan="1" colspan="1">0.0036 (11)</td>
<td rowspan="1" colspan="1">0.0048 (11)</td>
<td rowspan="1" colspan="1">0.0056 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">C14</td>
<td rowspan="1" colspan="1">0.0208 (15)</td>
<td rowspan="1" colspan="1">0.0166 (15)</td>
<td rowspan="1" colspan="1">0.0148 (13)</td>
<td rowspan="1" colspan="1">0.0061 (12)</td>
<td rowspan="1" colspan="1">0.0027 (11)</td>
<td rowspan="1" colspan="1">0.0019 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C15</td>
<td rowspan="1" colspan="1">0.0210 (15)</td>
<td rowspan="1" colspan="1">0.0260 (17)</td>
<td rowspan="1" colspan="1">0.0129 (13)</td>
<td rowspan="1" colspan="1">0.0105 (13)</td>
<td rowspan="1" colspan="1">0.0040 (12)</td>
<td rowspan="1" colspan="1">0.0050 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C16</td>
<td rowspan="1" colspan="1">0.0205 (14)</td>
<td rowspan="1" colspan="1">0.0238 (16)</td>
<td rowspan="1" colspan="1">0.0110 (13)</td>
<td rowspan="1" colspan="1">0.0073 (13)</td>
<td rowspan="1" colspan="1">0.0040 (11)</td>
<td rowspan="1" colspan="1">0.0077 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C17</td>
<td rowspan="1" colspan="1">0.0093 (12)</td>
<td rowspan="1" colspan="1">0.0179 (14)</td>
<td rowspan="1" colspan="1">0.0133 (12)</td>
<td rowspan="1" colspan="1">0.0060 (11)</td>
<td rowspan="1" colspan="1">0.0019 (10)</td>
<td rowspan="1" colspan="1">0.0084 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">C18</td>
<td rowspan="1" colspan="1">0.0149 (13)</td>
<td rowspan="1" colspan="1">0.0122 (13)</td>
<td rowspan="1" colspan="1">0.0162 (13)</td>
<td rowspan="1" colspan="1">0.0035 (11)</td>
<td rowspan="1" colspan="1">0.0036 (11)</td>
<td rowspan="1" colspan="1">0.0051 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">C19</td>
<td rowspan="1" colspan="1">0.0180 (14)</td>
<td rowspan="1" colspan="1">0.0184 (15)</td>
<td rowspan="1" colspan="1">0.0178 (14)</td>
<td rowspan="1" colspan="1">0.0070 (12)</td>
<td rowspan="1" colspan="1">−0.0001 (12)</td>
<td rowspan="1" colspan="1">0.0038 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C20</td>
<td rowspan="1" colspan="1">0.0165 (14)</td>
<td rowspan="1" colspan="1">0.0278 (17)</td>
<td rowspan="1" colspan="1">0.0147 (13)</td>
<td rowspan="1" colspan="1">0.0104 (13)</td>
<td rowspan="1" colspan="1">0.0044 (11)</td>
<td rowspan="1" colspan="1">0.0055 (13)</td>
</tr>
<tr><td rowspan="1" colspan="1">C21</td>
<td rowspan="1" colspan="1">0.0124 (13)</td>
<td rowspan="1" colspan="1">0.0246 (16)</td>
<td rowspan="1" colspan="1">0.0188 (14)</td>
<td rowspan="1" colspan="1">0.0087 (12)</td>
<td rowspan="1" colspan="1">0.0063 (11)</td>
<td rowspan="1" colspan="1">0.0121 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C22</td>
<td rowspan="1" colspan="1">0.0066 (12)</td>
<td rowspan="1" colspan="1">0.0213 (15)</td>
<td rowspan="1" colspan="1">0.0192 (13)</td>
<td rowspan="1" colspan="1">0.0059 (11)</td>
<td rowspan="1" colspan="1">0.0031 (11)</td>
<td rowspan="1" colspan="1">0.0133 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C23</td>
<td rowspan="1" colspan="1">0.0171 (14)</td>
<td rowspan="1" colspan="1">0.0164 (14)</td>
<td rowspan="1" colspan="1">0.0179 (14)</td>
<td rowspan="1" colspan="1">0.0027 (12)</td>
<td rowspan="1" colspan="1">0.0019 (11)</td>
<td rowspan="1" colspan="1">0.0056 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C24</td>
<td rowspan="1" colspan="1">0.0159 (14)</td>
<td rowspan="1" colspan="1">0.0141 (14)</td>
<td rowspan="1" colspan="1">0.0256 (15)</td>
<td rowspan="1" colspan="1">0.0015 (11)</td>
<td rowspan="1" colspan="1">0.0025 (12)</td>
<td rowspan="1" colspan="1">0.0061 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C25</td>
<td rowspan="1" colspan="1">0.0160 (14)</td>
<td rowspan="1" colspan="1">0.0193 (15)</td>
<td rowspan="1" colspan="1">0.0354 (17)</td>
<td rowspan="1" colspan="1">0.0019 (12)</td>
<td rowspan="1" colspan="1">0.0074 (13)</td>
<td rowspan="1" colspan="1">0.0173 (14)</td>
</tr>
<tr><td rowspan="1" colspan="1">C26</td>
<td rowspan="1" colspan="1">0.0123 (13)</td>
<td rowspan="1" colspan="1">0.0224 (15)</td>
<td rowspan="1" colspan="1">0.0229 (15)</td>
<td rowspan="1" colspan="1">0.0048 (12)</td>
<td rowspan="1" colspan="1">0.0062 (11)</td>
<td rowspan="1" colspan="1">0.0132 (13)</td>
</tr>
<tr><td rowspan="1" colspan="1">C27</td>
<td rowspan="1" colspan="1">0.0100 (13)</td>
<td rowspan="1" colspan="1">0.0171 (14)</td>
<td rowspan="1" colspan="1">0.0176 (13)</td>
<td rowspan="1" colspan="1">0.0051 (11)</td>
<td rowspan="1" colspan="1">0.0014 (11)</td>
<td rowspan="1" colspan="1">0.0102 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">O5</td>
<td rowspan="1" colspan="1">0.0376 (14)</td>
<td rowspan="1" colspan="1">0.0415 (16)</td>
<td rowspan="1" colspan="1">0.0478 (15)</td>
<td rowspan="1" colspan="1">−0.0024 (12)</td>
<td rowspan="1" colspan="1">−0.0136 (12)</td>
<td rowspan="1" colspan="1">0.0212 (13)</td>
</tr>
<tr><td rowspan="1" colspan="1">O6</td>
<td rowspan="1" colspan="1">0.0614 (17)</td>
<td rowspan="1" colspan="1">0.0378 (15)</td>
<td rowspan="1" colspan="1">0.0241 (12)</td>
<td rowspan="1" colspan="1">0.0200 (13)</td>
<td rowspan="1" colspan="1">0.0100 (12)</td>
<td rowspan="1" colspan="1">−0.0061 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">O7</td>
<td rowspan="1" colspan="1">0.0354 (12)</td>
<td rowspan="1" colspan="1">0.0184 (11)</td>
<td rowspan="1" colspan="1">0.0284 (11)</td>
<td rowspan="1" colspan="1">0.0106 (10)</td>
<td rowspan="1" colspan="1">0.0153 (10)</td>
<td rowspan="1" colspan="1">0.0099 (9)</td>
</tr>
<tr><td rowspan="1" colspan="1">N5</td>
<td rowspan="1" colspan="1">0.0317 (14)</td>
<td rowspan="1" colspan="1">0.0129 (12)</td>
<td rowspan="1" colspan="1">0.0208 (13)</td>
<td rowspan="1" colspan="1">0.0012 (11)</td>
<td rowspan="1" colspan="1">0.0040 (11)</td>
<td rowspan="1" colspan="1">0.0073 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">O8</td>
<td rowspan="1" colspan="1">0.0337 (13)</td>
<td rowspan="1" colspan="1">0.0347 (14)</td>
<td rowspan="1" colspan="1">0.0369 (13)</td>
<td rowspan="1" colspan="1">0.0057 (11)</td>
<td rowspan="1" colspan="1">−0.0046 (10)</td>
<td rowspan="1" colspan="1">0.0138 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">O9</td>
<td rowspan="1" colspan="1">0.0485 (14)</td>
<td rowspan="1" colspan="1">0.0204 (12)</td>
<td rowspan="1" colspan="1">0.0291 (12)</td>
<td rowspan="1" colspan="1">0.0020 (10)</td>
<td rowspan="1" colspan="1">−0.0022 (10)</td>
<td rowspan="1" colspan="1">0.0101 (10)</td>
</tr>
</table>
</table-wrap>
</sec>
<sec id="tablewrapgeomlong"><title>Geometric parameters (Å, °)</title>
<table-wrap position="anchor" id="d1e2298"><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—O4</td>
<td rowspan="1" colspan="1">1.9554 (18)</td>
<td rowspan="1" colspan="1">C9—H9</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu1—O4<sup>i</sup>
</td>
<td rowspan="1" colspan="1">1.9626 (18)</td>
<td rowspan="1" colspan="1">C10—C11</td>
<td rowspan="1" colspan="1">1.386 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu1—N1</td>
<td rowspan="1" colspan="1">1.995 (2)</td>
<td rowspan="1" colspan="1">C10—H10</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu1—N2</td>
<td rowspan="1" colspan="1">2.003 (2)</td>
<td rowspan="1" colspan="1">C11—C12</td>
<td rowspan="1" colspan="1">1.384 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu1—O3</td>
<td rowspan="1" colspan="1">2.2191 (17)</td>
<td rowspan="1" colspan="1">C11—H11</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu1—Cu1<sup>i</sup>
</td>
<td rowspan="1" colspan="1">3.0090 (9)</td>
<td rowspan="1" colspan="1">C12—C17</td>
<td rowspan="1" colspan="1">1.475 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu2—O3</td>
<td rowspan="1" colspan="1">1.9092 (18)</td>
<td rowspan="1" colspan="1">C13—C14</td>
<td rowspan="1" colspan="1">1.390 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu2—O1</td>
<td rowspan="1" colspan="1">1.9253 (18)</td>
<td rowspan="1" colspan="1">C13—H13</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu2—N4</td>
<td rowspan="1" colspan="1">1.984 (2)</td>
<td rowspan="1" colspan="1">C14—C15</td>
<td rowspan="1" colspan="1">1.381 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu2—N3</td>
<td rowspan="1" colspan="1">2.009 (2)</td>
<td rowspan="1" colspan="1">C14—H14</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu2—O4</td>
<td rowspan="1" colspan="1">2.2914 (17)</td>
<td rowspan="1" colspan="1">C15—C16</td>
<td rowspan="1" colspan="1">1.386 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">O1—C1</td>
<td rowspan="1" colspan="1">1.286 (3)</td>
<td rowspan="1" colspan="1">C15—H15</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">O2—C1</td>
<td rowspan="1" colspan="1">1.246 (3)</td>
<td rowspan="1" colspan="1">C16—C17</td>
<td rowspan="1" colspan="1">1.386 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">O3—C7</td>
<td rowspan="1" colspan="1">1.344 (3)</td>
<td rowspan="1" colspan="1">C16—H16</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">O4—Cu1<sup>i</sup>
</td>
<td rowspan="1" colspan="1">1.9626 (18)</td>
<td rowspan="1" colspan="1">C18—C19</td>
<td rowspan="1" colspan="1">1.389 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">O4—H4W</td>
<td rowspan="1" colspan="1">0.7321</td>
<td rowspan="1" colspan="1">C18—H18</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C8</td>
<td rowspan="1" colspan="1">1.338 (3)</td>
<td rowspan="1" colspan="1">C19—C20</td>
<td rowspan="1" colspan="1">1.385 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C12</td>
<td rowspan="1" colspan="1">1.354 (3)</td>
<td rowspan="1" colspan="1">C19—H19</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—C13</td>
<td rowspan="1" colspan="1">1.338 (3)</td>
<td rowspan="1" colspan="1">C20—C21</td>
<td rowspan="1" colspan="1">1.384 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—C17</td>
<td rowspan="1" colspan="1">1.359 (3)</td>
<td rowspan="1" colspan="1">C20—H20</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">N3—C18</td>
<td rowspan="1" colspan="1">1.343 (3)</td>
<td rowspan="1" colspan="1">C21—C22</td>
<td rowspan="1" colspan="1">1.388 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">N3—C22</td>
<td rowspan="1" colspan="1">1.350 (3)</td>
<td rowspan="1" colspan="1">C21—H21</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">N4—C23</td>
<td rowspan="1" colspan="1">1.334 (3)</td>
<td rowspan="1" colspan="1">C22—C27</td>
<td rowspan="1" colspan="1">1.483 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">N4—C27</td>
<td rowspan="1" colspan="1">1.363 (3)</td>
<td rowspan="1" colspan="1">C23—C24</td>
<td rowspan="1" colspan="1">1.387 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—C2</td>
<td rowspan="1" colspan="1">1.503 (4)</td>
<td rowspan="1" colspan="1">C23—H23</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">C2—C3</td>
<td rowspan="1" colspan="1">1.410 (3)</td>
<td rowspan="1" colspan="1">C24—C25</td>
<td rowspan="1" colspan="1">1.391 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C2—C7</td>
<td rowspan="1" colspan="1">1.413 (4)</td>
<td rowspan="1" colspan="1">C24—H24</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—C4</td>
<td rowspan="1" colspan="1">1.376 (4)</td>
<td rowspan="1" colspan="1">C25—C26</td>
<td rowspan="1" colspan="1">1.384 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—H3</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C25—H25</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C5</td>
<td rowspan="1" colspan="1">1.385 (4)</td>
<td rowspan="1" colspan="1">C26—C27</td>
<td rowspan="1" colspan="1">1.382 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—H4</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C26—H26</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—C6</td>
<td rowspan="1" colspan="1">1.390 (4)</td>
<td rowspan="1" colspan="1">O5—N5</td>
<td rowspan="1" colspan="1">1.231 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—H5</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">O6—N5</td>
<td rowspan="1" colspan="1">1.243 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C6—C7</td>
<td rowspan="1" colspan="1">1.403 (3)</td>
<td rowspan="1" colspan="1">O7—N5</td>
<td rowspan="1" colspan="1">1.266 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C6—H6</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">O8—H1W</td>
<td rowspan="1" colspan="1">0.7861</td>
</tr>
<tr><td rowspan="1" colspan="1">C8—C9</td>
<td rowspan="1" colspan="1">1.386 (4)</td>
<td rowspan="1" colspan="1">O8—H2W</td>
<td rowspan="1" colspan="1">0.8758</td>
</tr>
<tr><td rowspan="1" colspan="1">C8—H8</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">O9—H3W</td>
<td rowspan="1" colspan="1">0.7356</td>
</tr>
<tr><td rowspan="1" colspan="1">C9—C10</td>
<td rowspan="1" colspan="1">1.386 (4)</td>
<td rowspan="1" colspan="1">O9—H5W</td>
<td rowspan="1" colspan="1">0.7848</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">O4—Cu1—O4<sup>i</sup>
</td>
<td rowspan="1" colspan="1">79.65 (8)</td>
<td rowspan="1" colspan="1">C6—C7—C2</td>
<td rowspan="1" colspan="1">119.3 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">O4—Cu1—N1</td>
<td rowspan="1" colspan="1">177.76 (7)</td>
<td rowspan="1" colspan="1">N1—C8—C9</td>
<td rowspan="1" colspan="1">122.1 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">O4<sup>i</sup>
—Cu1—N1</td>
<td rowspan="1" colspan="1">99.87 (9)</td>
<td rowspan="1" colspan="1">N1—C8—H8</td>
<td rowspan="1" colspan="1">119.0</td>
</tr>
<tr><td rowspan="1" colspan="1">O4—Cu1—N2</td>
<td rowspan="1" colspan="1">100.21 (9)</td>
<td rowspan="1" colspan="1">C9—C8—H8</td>
<td rowspan="1" colspan="1">119.0</td>
</tr>
<tr><td rowspan="1" colspan="1">O4<sup>i</sup>
—Cu1—N2</td>
<td rowspan="1" colspan="1">157.28 (7)</td>
<td rowspan="1" colspan="1">C10—C9—C8</td>
<td rowspan="1" colspan="1">119.1 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—Cu1—N2</td>
<td rowspan="1" colspan="1">81.09 (9)</td>
<td rowspan="1" colspan="1">C10—C9—H9</td>
<td rowspan="1" colspan="1">120.5</td>
</tr>
<tr><td rowspan="1" colspan="1">O4—Cu1—O3</td>
<td rowspan="1" colspan="1">85.03 (7)</td>
<td rowspan="1" colspan="1">C8—C9—H9</td>
<td rowspan="1" colspan="1">120.5</td>
</tr>
<tr><td rowspan="1" colspan="1">O4<sup>i</sup>
—Cu1—O3</td>
<td rowspan="1" colspan="1">98.53 (7)</td>
<td rowspan="1" colspan="1">C11—C10—C9</td>
<td rowspan="1" colspan="1">118.8 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—Cu1—O3</td>
<td rowspan="1" colspan="1">92.88 (7)</td>
<td rowspan="1" colspan="1">C11—C10—H10</td>
<td rowspan="1" colspan="1">120.6</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—Cu1—O3</td>
<td rowspan="1" colspan="1">104.11 (8)</td>
<td rowspan="1" colspan="1">C9—C10—H10</td>
<td rowspan="1" colspan="1">120.6</td>
</tr>
<tr><td rowspan="1" colspan="1">O4—Cu1—Cu1<sup>i</sup>
</td>
<td rowspan="1" colspan="1">39.91 (5)</td>
<td rowspan="1" colspan="1">C12—C11—C10</td>
<td rowspan="1" colspan="1">119.3 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">O4<sup>i</sup>
—Cu1—Cu1<sup>i</sup>
</td>
<td rowspan="1" colspan="1">39.74 (5)</td>
<td rowspan="1" colspan="1">C12—C11—H11</td>
<td rowspan="1" colspan="1">120.4</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—Cu1—Cu1<sup>i</sup>
</td>
<td rowspan="1" colspan="1">139.57 (7)</td>
<td rowspan="1" colspan="1">C10—C11—H11</td>
<td rowspan="1" colspan="1">120.4</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—Cu1—Cu1<sup>i</sup>
</td>
<td rowspan="1" colspan="1">135.79 (7)</td>
<td rowspan="1" colspan="1">N1—C12—C11</td>
<td rowspan="1" colspan="1">121.5 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">O3—Cu1—Cu1<sup>i</sup>
</td>
<td rowspan="1" colspan="1">92.32 (5)</td>
<td rowspan="1" colspan="1">N1—C12—C17</td>
<td rowspan="1" colspan="1">114.3 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">O3—Cu2—O1</td>
<td rowspan="1" colspan="1">92.07 (8)</td>
<td rowspan="1" colspan="1">C11—C12—C17</td>
<td rowspan="1" colspan="1">124.0 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">O3—Cu2—N4</td>
<td rowspan="1" colspan="1">173.73 (8)</td>
<td rowspan="1" colspan="1">N2—C13—C14</td>
<td rowspan="1" colspan="1">122.7 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">O1—Cu2—N4</td>
<td rowspan="1" colspan="1">94.20 (9)</td>
<td rowspan="1" colspan="1">N2—C13—H13</td>
<td rowspan="1" colspan="1">118.7</td>
</tr>
<tr><td rowspan="1" colspan="1">O3—Cu2—N3</td>
<td rowspan="1" colspan="1">92.89 (9)</td>
<td rowspan="1" colspan="1">C14—C13—H13</td>
<td rowspan="1" colspan="1">118.7</td>
</tr>
<tr><td rowspan="1" colspan="1">O1—Cu2—N3</td>
<td rowspan="1" colspan="1">160.86 (8)</td>
<td rowspan="1" colspan="1">C15—C14—C13</td>
<td rowspan="1" colspan="1">118.5 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">N4—Cu2—N3</td>
<td rowspan="1" colspan="1">81.20 (9)</td>
<td rowspan="1" colspan="1">C15—C14—H14</td>
<td rowspan="1" colspan="1">120.7</td>
</tr>
<tr><td rowspan="1" colspan="1">O3—Cu2—O4</td>
<td rowspan="1" colspan="1">84.10 (7)</td>
<td rowspan="1" colspan="1">C13—C14—H14</td>
<td rowspan="1" colspan="1">120.7</td>
</tr>
<tr><td rowspan="1" colspan="1">O1—Cu2—O4</td>
<td rowspan="1" colspan="1">101.26 (7)</td>
<td rowspan="1" colspan="1">C14—C15—C16</td>
<td rowspan="1" colspan="1">119.4 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">N4—Cu2—O4</td>
<td rowspan="1" colspan="1">94.55 (7)</td>
<td rowspan="1" colspan="1">C14—C15—H15</td>
<td rowspan="1" colspan="1">120.3</td>
</tr>
<tr><td rowspan="1" colspan="1">N3—Cu2—O4</td>
<td rowspan="1" colspan="1">97.63 (8)</td>
<td rowspan="1" colspan="1">C16—C15—H15</td>
<td rowspan="1" colspan="1">120.3</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—O1—Cu2</td>
<td rowspan="1" colspan="1">124.61 (16)</td>
<td rowspan="1" colspan="1">C15—C16—C17</td>
<td rowspan="1" colspan="1">119.2 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—O3—Cu2</td>
<td rowspan="1" colspan="1">117.08 (15)</td>
<td rowspan="1" colspan="1">C15—C16—H16</td>
<td rowspan="1" colspan="1">120.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—O3—Cu1</td>
<td rowspan="1" colspan="1">126.56 (14)</td>
<td rowspan="1" colspan="1">C17—C16—H16</td>
<td rowspan="1" colspan="1">120.4</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu2—O3—Cu1</td>
<td rowspan="1" colspan="1">95.78 (7)</td>
<td rowspan="1" colspan="1">N2—C17—C16</td>
<td rowspan="1" colspan="1">121.5 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu1—O4—Cu1<sup>i</sup>
</td>
<td rowspan="1" colspan="1">100.35 (8)</td>
<td rowspan="1" colspan="1">N2—C17—C12</td>
<td rowspan="1" colspan="1">114.5 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu1—O4—Cu2</td>
<td rowspan="1" colspan="1">92.23 (7)</td>
<td rowspan="1" colspan="1">C16—C17—C12</td>
<td rowspan="1" colspan="1">123.9 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu1<sup>i</sup>
—O4—Cu2</td>
<td rowspan="1" colspan="1">110.45 (8)</td>
<td rowspan="1" colspan="1">N3—C18—C19</td>
<td rowspan="1" colspan="1">122.1 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu1—O4—H4W</td>
<td rowspan="1" colspan="1">121.6</td>
<td rowspan="1" colspan="1">N3—C18—H18</td>
<td rowspan="1" colspan="1">119.0</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu1<sup>i</sup>
—O4—H4W</td>
<td rowspan="1" colspan="1">116.7</td>
<td rowspan="1" colspan="1">C19—C18—H18</td>
<td rowspan="1" colspan="1">119.0</td>
</tr>
<tr><td rowspan="1" colspan="1">Cu2—O4—H4W</td>
<td rowspan="1" colspan="1">112.6</td>
<td rowspan="1" colspan="1">C20—C19—C18</td>
<td rowspan="1" colspan="1">118.4 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C8—N1—C12</td>
<td rowspan="1" colspan="1">119.1 (2)</td>
<td rowspan="1" colspan="1">C20—C19—H19</td>
<td rowspan="1" colspan="1">120.8</td>
</tr>
<tr><td rowspan="1" colspan="1">C8—N1—Cu1</td>
<td rowspan="1" colspan="1">125.48 (17)</td>
<td rowspan="1" colspan="1">C18—C19—H19</td>
<td rowspan="1" colspan="1">120.8</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—N1—Cu1</td>
<td rowspan="1" colspan="1">115.12 (18)</td>
<td rowspan="1" colspan="1">C21—C20—C19</td>
<td rowspan="1" colspan="1">119.6 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C13—N2—C17</td>
<td rowspan="1" colspan="1">118.6 (2)</td>
<td rowspan="1" colspan="1">C21—C20—H20</td>
<td rowspan="1" colspan="1">120.2</td>
</tr>
<tr><td rowspan="1" colspan="1">C13—N2—Cu1</td>
<td rowspan="1" colspan="1">126.92 (18)</td>
<td rowspan="1" colspan="1">C19—C20—H20</td>
<td rowspan="1" colspan="1">120.2</td>
</tr>
<tr><td rowspan="1" colspan="1">C17—N2—Cu1</td>
<td rowspan="1" colspan="1">114.28 (18)</td>
<td rowspan="1" colspan="1">C20—C21—C22</td>
<td rowspan="1" colspan="1">119.2 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C18—N3—C22</td>
<td rowspan="1" colspan="1">119.5 (2)</td>
<td rowspan="1" colspan="1">C20—C21—H21</td>
<td rowspan="1" colspan="1">120.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C18—N3—Cu2</td>
<td rowspan="1" colspan="1">125.57 (18)</td>
<td rowspan="1" colspan="1">C22—C21—H21</td>
<td rowspan="1" colspan="1">120.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C22—N3—Cu2</td>
<td rowspan="1" colspan="1">114.89 (18)</td>
<td rowspan="1" colspan="1">N3—C22—C21</td>
<td rowspan="1" colspan="1">121.1 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C23—N4—C27</td>
<td rowspan="1" colspan="1">119.5 (2)</td>
<td rowspan="1" colspan="1">N3—C22—C27</td>
<td rowspan="1" colspan="1">114.3 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C23—N4—Cu2</td>
<td rowspan="1" colspan="1">125.18 (18)</td>
<td rowspan="1" colspan="1">C21—C22—C27</td>
<td rowspan="1" colspan="1">124.5 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C27—N4—Cu2</td>
<td rowspan="1" colspan="1">115.27 (18)</td>
<td rowspan="1" colspan="1">N4—C23—C24</td>
<td rowspan="1" colspan="1">122.6 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">O2—C1—O1</td>
<td rowspan="1" colspan="1">121.9 (2)</td>
<td rowspan="1" colspan="1">N4—C23—H23</td>
<td rowspan="1" colspan="1">118.7</td>
</tr>
<tr><td rowspan="1" colspan="1">O2—C1—C2</td>
<td rowspan="1" colspan="1">118.1 (2)</td>
<td rowspan="1" colspan="1">C24—C23—H23</td>
<td rowspan="1" colspan="1">118.7</td>
</tr>
<tr><td rowspan="1" colspan="1">O1—C1—C2</td>
<td rowspan="1" colspan="1">119.9 (2)</td>
<td rowspan="1" colspan="1">C23—C24—C25</td>
<td rowspan="1" colspan="1">117.7 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—C2—C7</td>
<td rowspan="1" colspan="1">118.5 (2)</td>
<td rowspan="1" colspan="1">C23—C24—H24</td>
<td rowspan="1" colspan="1">121.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—C2—C1</td>
<td rowspan="1" colspan="1">118.6 (2)</td>
<td rowspan="1" colspan="1">C25—C24—H24</td>
<td rowspan="1" colspan="1">121.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—C2—C1</td>
<td rowspan="1" colspan="1">122.9 (2)</td>
<td rowspan="1" colspan="1">C26—C25—C24</td>
<td rowspan="1" colspan="1">120.3 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C3—C2</td>
<td rowspan="1" colspan="1">121.4 (3)</td>
<td rowspan="1" colspan="1">C26—C25—H25</td>
<td rowspan="1" colspan="1">119.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C3—H3</td>
<td rowspan="1" colspan="1">119.3</td>
<td rowspan="1" colspan="1">C24—C25—H25</td>
<td rowspan="1" colspan="1">119.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C2—C3—H3</td>
<td rowspan="1" colspan="1">119.3</td>
<td rowspan="1" colspan="1">C27—C26—C25</td>
<td rowspan="1" colspan="1">118.8 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—C4—C5</td>
<td rowspan="1" colspan="1">119.7 (3)</td>
<td rowspan="1" colspan="1">C27—C26—H26</td>
<td rowspan="1" colspan="1">120.6</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—C4—H4</td>
<td rowspan="1" colspan="1">120.1</td>
<td rowspan="1" colspan="1">C25—C26—H26</td>
<td rowspan="1" colspan="1">120.6</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—C4—H4</td>
<td rowspan="1" colspan="1">120.1</td>
<td rowspan="1" colspan="1">N4—C27—C26</td>
<td rowspan="1" colspan="1">121.1 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C5—C6</td>
<td rowspan="1" colspan="1">120.5 (3)</td>
<td rowspan="1" colspan="1">N4—C27—C22</td>
<td rowspan="1" colspan="1">114.2 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C5—H5</td>
<td rowspan="1" colspan="1">119.7</td>
<td rowspan="1" colspan="1">C26—C27—C22</td>
<td rowspan="1" colspan="1">124.6 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C6—C5—H5</td>
<td rowspan="1" colspan="1">119.7</td>
<td rowspan="1" colspan="1">O5—N5—O6</td>
<td rowspan="1" colspan="1">121.4 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—C6—C7</td>
<td rowspan="1" colspan="1">120.4 (2)</td>
<td rowspan="1" colspan="1">O5—N5—O7</td>
<td rowspan="1" colspan="1">120.6 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—C6—H6</td>
<td rowspan="1" colspan="1">119.8</td>
<td rowspan="1" colspan="1">O6—N5—O7</td>
<td rowspan="1" colspan="1">118.0 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—C6—H6</td>
<td rowspan="1" colspan="1">119.8</td>
<td rowspan="1" colspan="1">H1W—O8—H2W</td>
<td rowspan="1" colspan="1">109.5</td>
</tr>
<tr><td rowspan="1" colspan="1">O3—C7—C6</td>
<td rowspan="1" colspan="1">118.2 (2)</td>
<td rowspan="1" colspan="1">H3W—O9—H5W</td>
<td rowspan="1" colspan="1">108.6</td>
</tr>
<tr><td rowspan="1" colspan="1">O3—C7—C2</td>
<td rowspan="1" colspan="1">122.5 (2)</td>
<td rowspan="1" colspan="1"></td>
<td rowspan="1" colspan="1"></td>
</tr>
</table>
</table-wrap>
<p>Symmetry codes: (i) −<italic>x</italic>
+1, −<italic>y</italic>
+1, −<italic>z</italic>
+1.</p>
</sec>
<sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, °)</title>
<table-wrap position="anchor" id="d1e3322"><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">O8—H1W···O6<sup>ii</sup>
</td>
<td rowspan="1" colspan="1">0.79</td>
<td rowspan="1" colspan="1">2.18</td>
<td rowspan="1" colspan="1">2.939 (3)</td>
<td rowspan="1" colspan="1">163</td>
</tr>
<tr><td rowspan="1" colspan="1">O8—H2W···O9<sup>iii</sup>
</td>
<td rowspan="1" colspan="1">0.88</td>
<td rowspan="1" colspan="1">2.00</td>
<td rowspan="1" colspan="1">2.845 (3)</td>
<td rowspan="1" colspan="1">163</td>
</tr>
<tr><td rowspan="1" colspan="1">O9—H3W···O8<sup>iv</sup>
</td>
<td rowspan="1" colspan="1">0.74</td>
<td rowspan="1" colspan="1">2.04</td>
<td rowspan="1" colspan="1">2.745 (3)</td>
<td rowspan="1" colspan="1">160</td>
</tr>
<tr><td rowspan="1" colspan="1">O4—H4W···O7</td>
<td rowspan="1" colspan="1">0.73</td>
<td rowspan="1" colspan="1">2.13</td>
<td rowspan="1" colspan="1">2.838 (3)</td>
<td rowspan="1" colspan="1">164</td>
</tr>
<tr><td rowspan="1" colspan="1">O9—H5W···O2<sup>v</sup>
</td>
<td rowspan="1" colspan="1">0.78</td>
<td rowspan="1" colspan="1">2.02</td>
<td rowspan="1" colspan="1">2.791 (3)</td>
<td rowspan="1" colspan="1">169</td>
</tr>
</table>
</table-wrap>
<p>Symmetry codes: (ii) <italic>x</italic>
, <italic>y</italic>
+1, <italic>z</italic>
; (iii) −<italic>x</italic>
, −<italic>y</italic>
+1, −<italic>z</italic>
+1; (iv) <italic>x</italic>
, <italic>y</italic>
−1, <italic>z</italic>
+1;  (v) <italic>x</italic>
, <italic>y</italic>
, <italic>z</italic>
+1.</p>
</sec>
</app>
</app-group>
<ref-list><title>References</title>
<ref id="bb1"><mixed-citation publication-type="other">Albada, van G. A., Mutikainen, I., Roubeau, O., Turpeinen, U. & Reedijk, J. (2002). <italic>Inorg. Chim. Acta</italic>
, <bold>331</bold>
, 208–215.</mixed-citation>
</ref>
<ref id="bb2"><mixed-citation publication-type="other">Chandrasekhar, V., Kingsley, S., Vij, A., Lam, K. C. & Rheingold, A. L. (2000). <italic>Inorg. Chem.</italic> 
               <bold>39</bold>
, 3238–3242.</mixed-citation>
</ref>
<ref id="bb3"><mixed-citation publication-type="other">Fan, Y., Cui, Y.-T., Qian, H.-F., Liu, J.-L. & Huang, W. (2009). <italic>Acta Cryst.</italic>
 E<bold>65</bold>
, m131–m132.</mixed-citation>
</ref>
<ref id="bb4"><mixed-citation publication-type="other">Li, X., Cheng, D. Y., Lin, J. L., Li, Z. F. & Zheng, Y. Q. (2008). <italic>Cryst. Growth Des.</italic> 
               <bold>8</bold>
, 2853–2861.</mixed-citation>
</ref>
<ref id="bb5"><mixed-citation publication-type="other">Lu, J. W., Huang, Y. H., Lo, S. I. & Wei, H. H. (2007). <italic>Inorg. Chem. Commun.</italic> 
               <bold>10</bold>
, 1210–1213.</mixed-citation>
</ref>
<ref id="bb6"><mixed-citation publication-type="other">Rigaku (2005). <italic>CrystalClear</italic>
 Rigaku Corporation, Tokyo, Japan.</mixed-citation>
</ref>
<ref id="bb7"><mixed-citation publication-type="other">Sheldrick, G. M. (2008). <italic>Acta Cryst.</italic>
 A<bold>64</bold>
, 112–122.</mixed-citation>
</ref>
<ref id="bb8"><mixed-citation publication-type="other">Sletten, J., Sorensen, A., Julve, M. & Journaux, Y. (1990). <italic>Inorg. Chem.</italic> 
               <bold>29</bold>
, 5054–5058.</mixed-citation>
</ref>
<ref id="bb9"><mixed-citation publication-type="other">Westrip, S. P. (2010). <italic>J. Appl. Cryst.</italic> 
               <bold>43</bold>
, 920–925.</mixed-citation>
</ref>
<ref id="bb10"><mixed-citation publication-type="other">Zheng, Y. Q. & Lin, J. L. (2002). <italic>Z. Anorg. Allg. Chem.</italic> 
               <bold>628</bold>
, 203–208.</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">O8—H1<italic>W</italic>
⋯O6<sup>i</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.79</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.18</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.939 (3)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">163</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O8—H2<italic>W</italic>
⋯O9<sup>ii</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">2.00</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.845 (3)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">163</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O9—H3<italic>W</italic>
⋯O8<sup>iii</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.74</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.04</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.745 (3)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">160</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O4—H4<italic>W</italic>
⋯O7</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.73</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.13</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.838 (3)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">164</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O9—H5<italic>W</italic>
⋯O2<sup>iv</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.78</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.02</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.791 (3)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">169</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-67-0m520-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (ii) <inline-formula><inline-graphic xlink:href="e-67-0m520-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (iii) <inline-formula><inline-graphic xlink:href="e-67-0m520-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (iv) <inline-formula><inline-graphic xlink:href="e-67-0m520-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)

EXPLOR_STEP=$WICRI_ROOT/Sante/explor/MersV1/Data/Pmc/Corpus

HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000A19 | SxmlIndent | more

HfdSelect -h $EXPLOR_AREA/Data/Pmc/Corpus/biblio.hfd -nk 000A19 | SxmlIndent | more

Pour mettre un lien sur cette page dans le réseau Wicri

{{Explor lien
   |wiki=    Sante
   |area=    MersV1
   |flux=    Pmc
   |étape=   Corpus
   |type=    RBID
   |clé=     PMC:3089088
   |texte=   Tetrakis(2,2′-bipyridine)di-μ3-hydroxido-bis(μ-2-oxidobenzoato)tetracopper(II) dinitrate tetrahydrate
}}

Pour générer des pages wiki

HfdIndexSelect -h $EXPLOR_AREA/Data/Pmc/Corpus/RBID.i   -Sk "pubmed:21754263" \
       | HfdSelect -Kh $EXPLOR_AREA/Data/Pmc/Corpus/biblio.hfd   \
       | NlmPubMed2Wicri -a MersV1

This area was generated with Dilib version V0.6.33.
Data generation: Mon Apr 20 23:26:43 2020. Site generation: Sat Mar 27 09:06:09 2021

	Serveur d'exploration MERS
	Attention, ce site est en cours de développement ! Attention, site généré par des moyens informatiques à partir de corpus bruts. Les informations ne sont donc pas validées.

Serveur d'exploration MERS

Tetra­kis(2,2′-bipyrid­ine)di-μ3-hydroxido-bis(μ-2-oxidobenzoato)tetra­copper(II) dinitrate tetra­hydrate

Tetra­kis(2,2′-bipyrid­ine)di-μ3-hydroxido-bis(μ-2-oxidobenzoato)tetra­copper(II) dinitrate tetra­hydrate

Source :

Abstract

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Pour générer des pages wiki

Tetrakis(2,2′-bipyridine)di-μ3-hydroxido-bis(μ-2-oxidobenzoato)tetracopper(II) dinitrate tetrahydrate

Tetrakis(2,2′-bipyridine)di-μ3-hydroxido-bis(μ-2-oxidobenzoato)tetracopper(II) dinitrate tetrahydrate