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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Poly[tetraaqua-μ<sub>4</sub>-bromido-di-μ<sub>2</sub>-bromido-μ<sub>2</sub>-hydroxido-di-μ<sub>3</sub>-isonicotinato-tetra-μ<sub>2</sub>-isonicotinato-tetracopper(I)dithulium(III)]</title><author><name sortKey="Wang, Guo Ming" sort="Wang, Guo Ming" uniqKey="Wang G" first="Guo-Ming" last="Wang">Guo-Ming Wang</name><affiliation><nlm:aff id="a">Department of Chemistry, Teachers College of Qingdao University, Qingdao, Shandong 266071,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Li, Zeng Xin" sort="Li, Zeng Xin" uniqKey="Li Z" first="Zeng-Xin" last="Li">Zeng-Xin Li</name><affiliation><nlm:aff id="a">Department of Chemistry, Teachers College of Qingdao University, Qingdao, Shandong 266071,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Zheng, Qing Hua" sort="Zheng, Qing Hua" uniqKey="Zheng Q" first="Qing-Hua" last="Zheng">Qing-Hua Zheng</name><affiliation><nlm:aff id="a">Department of Chemistry, Teachers College of Qingdao University, Qingdao, Shandong 266071,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Liu, Hui Luan" sort="Liu, Hui Luan" uniqKey="Liu H" first="Hui-Luan" last="Liu">Hui-Luan Liu</name><affiliation><nlm:aff id="a">Department of Chemistry, Teachers College of Qingdao University, Qingdao, Shandong 266071,<country>People’s Republic of China</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">21201015</idno><idno type="pmc">2959303</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2959303</idno><idno type="RBID">PMC:2959303</idno><idno type="doi">10.1107/S1600536808028675</idno><date when="2008">2008</date><idno type="wicri:Area/Pmc/Corpus">000344</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000344</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Poly[tetraaqua-μ<sub>4</sub>-bromido-di-μ<sub>2</sub>-bromido-μ<sub>2</sub>-hydroxido-di-μ<sub>3</sub>-isonicotinato-tetra-μ<sub>2</sub>-isonicotinato-tetracopper(I)dithulium(III)]</title><author><name sortKey="Wang, Guo Ming" sort="Wang, Guo Ming" uniqKey="Wang G" first="Guo-Ming" last="Wang">Guo-Ming Wang</name><affiliation><nlm:aff id="a">Department of Chemistry, Teachers College of Qingdao University, Qingdao, Shandong 266071,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Li, Zeng Xin" sort="Li, Zeng Xin" uniqKey="Li Z" first="Zeng-Xin" last="Li">Zeng-Xin Li</name><affiliation><nlm:aff id="a">Department of Chemistry, Teachers College of Qingdao University, Qingdao, Shandong 266071,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Zheng, Qing Hua" sort="Zheng, Qing Hua" uniqKey="Zheng Q" first="Qing-Hua" last="Zheng">Qing-Hua Zheng</name><affiliation><nlm:aff id="a">Department of Chemistry, Teachers College of Qingdao University, Qingdao, Shandong 266071,<country>People’s Republic of China</country></nlm:aff></affiliation></author><author><name sortKey="Liu, Hui Luan" sort="Liu, Hui Luan" uniqKey="Liu H" first="Hui-Luan" last="Liu">Hui-Luan Liu</name><affiliation><nlm:aff id="a">Department of Chemistry, Teachers College of Qingdao University, Qingdao, Shandong 266071,<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="2008">2008</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>A new thulium(III)–copper(I) heterometallic coordination polymer, [Cu<sub>4</sub>Tm<sub>2</sub>Br<sub>3</sub>(C<sub>6</sub>H<sub>4</sub>NO<sub>2</sub>)<sub>6</sub>(OH)(H<sub>2</sub>O)<sub>4</sub>]<sub><italic>n</italic></sub>, has been prepared by a hydrothermal method. The Tm and both Cu atoms lie on mirror planes. The Tm atom is seven-coordinate with a capped distorted trigonal–prismatic coordination geometry, while the Cu atoms adopt trigonal CuBrN<sub>2</sub> and tetrahedral CuBr<sub>3</sub>N coordination modes, respectively. The Cu atom in the trigonal coordination environment is disordered over two sites of equal occupancy. The crystal structure is constructed from two distinct units of dimeric [Tm<sub>2</sub>(μ<sub>2</sub>-OH(IN)<sub>6</sub>(H<sub>2</sub>O)<sub>4</sub>] cores (IN = isonicotinate) and one-dimensional inorganic [Cu<sub>4</sub>Br<sub>3</sub>]<sub><italic>n</italic></sub> chains, which are linked together, forming heterometallic Cu–halide–lanthanide–organic layers.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><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">21201015</article-id><article-id pub-id-type="pmc">2959303</article-id><article-id pub-id-type="publisher-id">sj2536</article-id><article-id pub-id-type="doi">10.1107/S1600536808028675</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536808028675</article-id><article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject></subj-group></article-categories><title-group><article-title>Poly[tetraaqua-μ<sub>4</sub>-bromido-di-μ<sub>2</sub>-bromido-μ<sub>2</sub>-hydroxido-di-μ<sub>3</sub>-isonicotinato-tetra-μ<sub>2</sub>-isonicotinato-tetracopper(I)dithulium(III)]</article-title><alt-title><italic>[Cu<sub>4</sub>Tm<sub>2</sub>Br<sub>3</sub>(C<sub>6</sub>H<sub>4</sub>NO<sub>2</sub>)<sub>6</sub>(OH)(H<sub>2</sub>O)<sub>4</sub>]</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Wang</surname><given-names>Guo-Ming</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>Li</surname><given-names>Zeng-Xin</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Zheng</surname><given-names>Qing-Hua</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Liu</surname><given-names>Hui-Luan</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><aff id="a"><label>a</label>Department of Chemistry, Teachers College of Qingdao University, Qingdao, Shandong 266071,<country>People’s Republic of China</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>gmwang_pub@163.com</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>10</month><year>2008</year></pub-date><pub-date pub-type="epub"><day>13</day><month>9</month><year>2008</year></pub-date><pub-date pub-type="pmc-release"><day>13</day><month>9</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 10</issue><issue-id pub-id-type="publisher-id">e081000</issue-id><fpage>m1260</fpage><lpage>m1261</lpage><history><date date-type="received"><day>01</day><month>9</month><year>2008</year></date><date date-type="accepted"><day>08</day><month>9</month><year>2008</year></date></history><permissions><copyright-statement>© Wang et al. 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/S1600536808028675">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>A new thulium(III)–copper(I) heterometallic coordination polymer, [Cu<sub>4</sub>Tm<sub>2</sub>Br<sub>3</sub>(C<sub>6</sub>H<sub>4</sub>NO<sub>2</sub>)<sub>6</sub>(OH)(H<sub>2</sub>O)<sub>4</sub>]<sub><italic>n</italic></sub>, has been prepared by a hydrothermal method. The Tm and both Cu atoms lie on mirror planes. The Tm atom is seven-coordinate with a capped distorted trigonal–prismatic coordination geometry, while the Cu atoms adopt trigonal CuBrN<sub>2</sub> and tetrahedral CuBr<sub>3</sub>N coordination modes, respectively. The Cu atom in the trigonal coordination environment is disordered over two sites of equal occupancy. The crystal structure is constructed from two distinct units of dimeric [Tm<sub>2</sub>(μ<sub>2</sub>-OH(IN)<sub>6</sub>(H<sub>2</sub>O)<sub>4</sub>] cores (IN = isonicotinate) and one-dimensional inorganic [Cu<sub>4</sub>Br<sub>3</sub>]<sub><italic>n</italic></sub> chains, which are linked together, forming heterometallic Cu–halide–lanthanide–organic layers.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature</title><p>For background to the structures and applications of heterometallic lanthanide–transition metal polymers, see: Benelli & Gatteschi (2002<xref ref-type="bibr" rid="bb1"> ▶</xref>); Shibasaki & Yoshikawa (2002<xref ref-type="bibr" rid="bb9"> ▶</xref>); Zhao <italic>et al.</italic> (2004<italic>a</italic><xref ref-type="bibr" rid="bb11"> ▶</xref>,<italic>b</italic><xref ref-type="bibr" rid="bb12"> ▶</xref>); Guillou <italic>et al.</italic> (2006<xref ref-type="bibr" rid="bb4"> ▶</xref>); Wang <italic>et al.</italic> (2006<xref ref-type="bibr" rid="bb10"> ▶</xref>). For some examples of heterometallic lanthanide–transition metal extended architectures, see: Ren <italic>et al.</italic> (2003<xref ref-type="bibr" rid="bb6"> ▶</xref>); Prasad <italic>et al.</italic> (2007<xref ref-type="bibr" rid="bb5"> ▶</xref>); Cheng <italic>et al.</italic> (2008<xref ref-type="bibr" rid="bb3"> ▶</xref>).<chem-struct id="scheme1"><graphic xlink:href="e-64-m1260-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>Tm<sub>2</sub>Br<sub>3</sub>(C<sub>6</sub>H<sub>4</sub>NO<sub>2</sub>)<sub>6</sub>(OH)(H<sub>2</sub>O)<sub>4</sub>]</p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 1653.43</p></list-item><list-item><p>Orthorhombic, <inline-formula><inline-graphic xlink:href="e-64-m1260-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 19.1815 (2) Å</p></list-item><list-item><p><italic>b</italic> = 6.6973 (4) Å</p></list-item><list-item><p><italic>c</italic> = 34.7044 (5) Å</p></list-item><list-item><p><italic>V</italic> = 4458.3 (3) Å<sup>3</sup></p></list-item><list-item><p><italic>Z</italic> = 4</p></list-item><list-item><p>Mo <italic>K</italic>α radiation</p></list-item><list-item><p>μ = 8.58 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 295 (2) K</p></list-item><list-item><p>0.16 × 0.09 × 0.08 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 area-detector diffractometer</p></list-item><list-item><p>Absorption correction: multi-scan (<italic>SADABS</italic>; Sheldrick, 1996<xref ref-type="bibr" rid="bb7"> ▶</xref>) <italic>T</italic><sub>min</sub> = 0.341, <italic>T</italic><sub>max</sub> = 0.547 (expected range = 0.313–0.503)</p></list-item><list-item><p>17231 measured reflections</p></list-item><list-item><p>2408 independent reflections</p></list-item><list-item><p>2090 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.037</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>)] = 0.027</p></list-item><list-item><p><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.064</p></list-item><list-item><p><italic>S</italic> = 1.11</p></list-item><list-item><p>2408 reflections</p></list-item><list-item><p>179 parameters</p></list-item><list-item><p>6 restraints</p></list-item><list-item><p>H-atom parameters constrained</p></list-item><list-item><p>Δρ<sub>max</sub> = 0.83 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −0.87 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e616"><title></title><p>Data collection: <italic>APEX2</italic> (Bruker, 2002<xref ref-type="bibr" rid="bb2"> ▶</xref>); cell refinement: <italic>SAINT</italic> (Bruker, 2002<xref ref-type="bibr" rid="bb2"> ▶</xref>); data reduction: <italic>SAINT</italic>; program(s) used to solve structure: <italic>SHELXS97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb8"> ▶</xref>); program(s) used to refine structure: <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb8"> ▶</xref>); molecular graphics: <italic>SHELXTL</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb8"> ▶</xref>); software used to prepare material for publication: <italic>SHELXTL</italic>.</p></sec></sec><sec sec-type="supplementary-material"><title>Supplementary Material</title><supplementary-material content-type="local-data" xlink:href="e-64-m1260-sup1.cif" position="float" xlink:type="simple"><p>Crystal structure: contains datablocks global, I. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536808028675/sj2536sup1.cif">10.1107/S1600536808028675/sj2536sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-64-m1260-sup1.cif" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material content-type="local-data" xlink:href="e-64-m1260-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/S1600536808028675/sj2536Isup2.hkl">10.1107/S1600536808028675/sj2536Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-64-m1260-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?sj2536&file=sj2536sup0.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?sj2536sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?sj2536&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?sj2536">SJ2536</ext-link>).</p></fn></fn-group><ack><p>This work was supported by the Qingdao University Research Fund (No. 063-06300522).</p></ack><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>Comment </title><p>The rational design and synthesis of heterometallic lanthanide(Ln)–transition
metal(TM) compounds have attracted increasing attention in recent years, not
only because of their intriguing variety of architectures and topologies but
also owing to their potential applications in luminescence, magnetism,
bimetallic catalysis, and molecular adsorption. (Benelli & Gatteschi,
2002;
Shibasaki & Yoshikawa, 2002; Zhao <italic>et al.</italic>,
2004<italic>a</italic>,<italic>b</italic>; Guillou
<italic>et al.</italic>, 2006; Wang <italic>et al.</italic>, 2006). So far, most
work has been
focused on the assembly of homometallic Ln and TM compounds, while the
construction of heterometallic Ln–TM extented architectures is still a
challenge (Ren <italic>et al.</italic>, 2003; Prasad <italic>et al.</italic>, 2007;
Cheng <italic>et
al.</italic>, 2008). This may be attributed to the different competitive
reactions
of Ln and TM metals with the same ligand, which often results in the formation
of the homometallic compounds rather than heterometallic ones. Generally, the
Ln ions prefer O-donors, while TM ions have stronger tendency to coordinate to
N-donors. Therefore, isonicotinic acid (HIN) has been chosen here as the
multifunctional bridging ligand to construct new hetero-Ln–TM complexes. The
title compound [Tm<sub>2</sub>Cu<sub>4</sub>Br<sub>3</sub>(µ2-OH)(C<sub>6</sub>H<sub>4</sub>NO<sub>2</sub>)<sub>6</sub>(H<sub>2</sub>O)<sub>4</sub>]<sub>n</sub> (1)
is reported here and displays novel two-dimensional coordination features.</p><p>In the asymmetric unit, the Tm1 atom, occupying a special position on a mirror
plane (Fig. 1), is seven-coordinated and has a capped trigonal–prismatic
coordination environment comprising two coordinated water molecules, one
µ<sub>2</sub>-OH and four carboxylate oxygen atoms from four IN<sup>-</sup> ligands. The Tm—O
bond lengths range from 2.193 (2) to 2.449 (5) Å. Both Cu1 and Cu2 atoms
occupy special positions on two crystallographic mirror planes, one
perpendicular (<italic>z</italic> = 0) and the other parallel to the <italic>c</italic> axis. The
Cu1 atom is three-coordinate with one µ<sub>4</sub>-Br1 and two N atoms from two
bridging IN<sup>-</sup> moieties, while the Cu2 center is coordinated to one µ<sub>4</sub>-Br1,
two µ<sub>2</sub>-Br2 atoms and one N atom from one IN<sup>-</sup> ligand that defines a
distorted tetrahedral geometry. The Cu—N and Cu—Br distances are in the
range 1.928 (3)–2.020 (4) Å and 2.518 (9)–2.688 (7) Å, respectively.
Although copper(II) salts were used as starting materials, the Cu centers in
the product are in the +1 oxidation state. This is attributed to a reduction
reaction occurring under the hydrothermal conditions used.</p><p>The framework of 1 is constructed from two subunits, dimeric
[Tm<sub>2</sub>(µ<sub>2</sub>-OH)(IN<sup>-</sup>)<sub>6</sub>] (Tm<sub>2</sub>) cores and inorganic [Cu<sub>4</sub>Br<sub>3</sub>]<sub>n</sub>chains. As shown in Fig. 2, two crystallographically identical Tm(III) ions
are linked by one bridging hydroxo group and six IN<sup>-</sup> ligands to form the
dimeric Tm<sub>2</sub> fragment, in which the IN<sup>-</sup> ligand adopts two different
coordination modes. The Tm···Tm distance is 4.071 (1) Å. The Cu(I) centers,
however, are bridged by µ<sub>4</sub>-Br and µ<sub>2</sub>-Br atoms to form one-dimensional
inorganic [Cu<sub>4</sub>Br<sub>3</sub>]<sub>n</sub> chains (Fig. 3). Interestingly, such one-dimensional
copper halide chains appear to be constructed directly from corner- and
edge-sharing tetrahedral Cu(2)Br<sub>3</sub>N units, decorated by the trigonal
Cu(1)BrN<sub>2</sub> groups protruding outside the chain. In addition, the Cu···Cu
distance within the copper(I) halide chains is 2.688 (7) Å, less than twice
the van der Waals radius of the Cu(I) ion (1.4) Å), indicating a strong
Cu···Cu interaction. The linkages between dimeric Tm<sub>2</sub> and inorganic
[Cu<sub>4</sub>Br<sub>3</sub>]<sub>n</sub> motifs through N—Cu bonds give rise to a novel
two-dimensional hetero-Tm—Cu framework (Fig. 4). Adjacent sheets are further
packed to form a three-dimensional supramolecular framework through O—H···O
hydrogen bonds.</p></sec><sec id="experimental"><title>Experimental </title><p>The title compound was synthesized under mild hydrothermal conditions.
Typically, a mixture of Tm<sub>2</sub>O<sub>3</sub> (0.5 mmol, 0.193 g), CuBr<sub>2</sub> (0.089 g, 0.40 mmol), HIN (2.00 mmol, 0.247 g) and H<sub>2</sub>O (8 ml) was sealed in a 25 ml
Teflon-lined steel autoclave and heated under autogenous pressure at 443 K for
8 days. The yellow block-like crystals obtained were recovered by filtration,
washed with distilled water and dried in air.</p></sec><sec id="refinement"><title>Refinement </title><p>H atoms bound to C atoms were placed in calculated positions, with C—H
distances of 0.93 Å. All other H atoms were located in a difference Fourier
map and treated as riding, with fixed <italic>U</italic><sub>iso</sub>(H) = 1.2<italic>U</italic><sub>eq</sub>(O).
The H4 and H6C atoms lie close to a mirror plane, and were treated as
disordered with constrained site occupancy factors of 0.25 and 0.5,
respectively. Atom Cu1 was refined as disordered over two positions, each with
50% site occupancy.</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>The molecular structure of 1, showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) -x, y, z; (ii) x, y, 1/2 - z; (iii) x, 1 - y, 1 - z; (iv) x, 1 - y, -1/2 + z; (v) x, 2 - y, 1 - z; (vi) -x, 1 - y, 1 - z].</p></caption><graphic xlink:href="e-64-m1260-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>Dimeric [Tm2(µ2-OH)(IN)6] fragment and the coordination modes of IN- found in 1.</p></caption><graphic xlink:href="e-64-m1260-fig2"></graphic></fig><fig id="Fap3"><label>Fig. 3.</label><caption><p>One-dimensional infinite [Cu4Br3]n chains along b axis (a), and polyhedral view of the [Cu4Br3N6]n chains. [Symmetry codes: (i) -x, 2 - y, 1 - z; (ii) x, 1 - y, 1 - z; (iii) -x, 1 - y, 1 - z; (iv) x, -1 + y, z].</p></caption><graphic xlink:href="e-64-m1260-fig3"></graphic></fig><fig id="Fap4"><label>Fig. 4.</label><caption><p>View of the two-dimensional layer structure of 1.</p></caption><graphic xlink:href="e-64-m1260-fig4"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e421"><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>Tm<sub>2</sub>Br<sub>3</sub>(C<sub>6</sub>H<sub>4</sub>NO<sub>2</sub>)<sub>6</sub>(OH)(H<sub>2</sub>O)<sub>4</sub>]</td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 3144</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 1653.43</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 2.463 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">Orthorhombic, <italic>C</italic><italic>m</italic><italic>c</italic><italic>m</italic></td><td rowspan="1" colspan="1">Mo <italic>K</italic>α radiation, λ = 0.71073 Å</td></tr><tr><td rowspan="1" colspan="1">Hall symbol: -C 2c 2</td><td rowspan="1" colspan="1">Cell parameters from 6070 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>a</italic> = 19.1815 (2) Å</td><td rowspan="1" colspan="1">θ = 2.1–26.5°</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 6.6973 (4) Å</td><td rowspan="1" colspan="1">µ = 8.58 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 34.7044 (5) Å</td><td rowspan="1" colspan="1"><italic>T</italic> = 295 K</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 4458.3 (3) Å<sup>3</sup></td><td rowspan="1" colspan="1">Block, yellow</td></tr><tr><td rowspan="1" colspan="1"><italic>Z</italic> = 4</td><td rowspan="1" colspan="1">0.16 × 0.09 × 0.08 mm</td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e562"><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 area-detector diffractometer</td><td rowspan="1" colspan="1">2408 independent reflections</td></tr><tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td><td rowspan="1" colspan="1">2090 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</td></tr><tr><td rowspan="1" colspan="1">graphite</td><td rowspan="1" colspan="1"><italic>R</italic><sub>int</sub> = 0.037</td></tr><tr><td rowspan="1" colspan="1">φ and ω scans</td><td rowspan="1" colspan="1">θ<sub>max</sub> = 26.5°, θ<sub>min</sub> = 2.1°</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: multi-scan (SADABS; Sheldrick, 1996)</td><td rowspan="1" colspan="1"><italic>h</italic> = −24→24</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.341, <italic>T</italic><sub>max</sub> = 0.547</td><td rowspan="1" colspan="1"><italic>k</italic> = −8→8</td></tr><tr><td rowspan="1" colspan="1">17231 measured reflections</td><td rowspan="1" colspan="1"><italic>l</italic> = −43→42</td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e676"><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>)] = 0.027</td><td rowspan="1" colspan="1">H-atom parameters constrained</td></tr><tr><td rowspan="1" colspan="1"><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.064</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.0288<italic>P</italic>)<sup>2</sup> + 11.1134<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> = 1.11</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> = 0.001</td></tr><tr><td rowspan="1" colspan="1">2408 reflections</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 0.83 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">179 parameters</td><td rowspan="1" colspan="1">Δρ<sub>min</sub> = −0.87 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">6 restraints</td><td rowspan="1" colspan="1">Extinction correction: SHELXL97 (Sheldrick, 2008), Fc<sup>*</sup>=kFc[1+0.001xFc<sup>2</sup>λ<sup>3</sup>/sin(2θ)]<sup>-1/4</sup></td></tr><tr><td rowspan="1" colspan="1">Primary atom site location: structure-invariant direct methods</td><td rowspan="1" colspan="1">Extinction coefficient: 0.00119 (4)</td></tr></table></table-wrap></sec><sec id="specialdetails"><title>Special details</title><table-wrap position="anchor" id="d1e853"><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="d1e952"><table rules="all" frame="box" style="table-layout:fixed" summary=""><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"><italic>x</italic></td><td rowspan="1" colspan="1"><italic>y</italic></td><td rowspan="1" colspan="1"><italic>z</italic></td><td rowspan="1" colspan="1"><italic>U</italic><sub>iso</sub>*/<italic>U</italic><sub>eq</sub></td><td rowspan="1" colspan="1">Occ. (<1)</td></tr><tr><td rowspan="1" colspan="1">Tm1</td><td rowspan="1" colspan="1">0.106107 (10)</td><td rowspan="1" colspan="1">−0.00154 (3)</td><td rowspan="1" colspan="1">0.2500</td><td rowspan="1" colspan="1">0.01935 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Cu1</td><td rowspan="1" colspan="1">0.1384 (6)</td><td rowspan="1" colspan="1">1.0000</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.037 (3)</td><td rowspan="1" colspan="1">0.50</td></tr><tr><td rowspan="1" colspan="1">Cu1'</td><td rowspan="1" colspan="1">0.1361 (6)</td><td rowspan="1" colspan="1">1.064 (2)</td><td rowspan="1" colspan="1">0.4997 (8)</td><td rowspan="1" colspan="1">0.038 (2)</td><td rowspan="1" colspan="1">0.25</td></tr><tr><td rowspan="1" colspan="1">Cu2</td><td rowspan="1" colspan="1">0.0000</td><td rowspan="1" colspan="1">0.63637 (13)</td><td rowspan="1" colspan="1">0.47157 (2)</td><td rowspan="1" colspan="1">0.0465 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Br1</td><td rowspan="1" colspan="1">0.0000</td><td rowspan="1" colspan="1">1.0000</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.0344 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Br2</td><td rowspan="1" colspan="1">0.11106 (3)</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.04244 (17)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.16098 (14)</td><td rowspan="1" colspan="1">1.0892 (4)</td><td rowspan="1" colspan="1">0.69667 (7)</td><td rowspan="1" colspan="1">0.0352 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.27354 (15)</td><td rowspan="1" colspan="1">1.1077 (5)</td><td rowspan="1" colspan="1">0.68216 (7)</td><td rowspan="1" colspan="1">0.0475 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.05791 (13)</td><td rowspan="1" colspan="1">0.2265 (5)</td><td rowspan="1" colspan="1">0.29248 (8)</td><td rowspan="1" colspan="1">0.0390 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.0000</td><td rowspan="1" colspan="1">−0.1250 (8)</td><td rowspan="1" colspan="1">0.2500</td><td rowspan="1" colspan="1">0.0389 (13)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4</td><td rowspan="1" colspan="1">0.0000</td><td rowspan="1" colspan="1">−0.2788</td><td rowspan="1" colspan="1">0.2600</td><td rowspan="1" colspan="1">0.047*</td><td rowspan="1" colspan="1">0.50</td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.19308 (19)</td><td rowspan="1" colspan="1">0.2314 (6)</td><td rowspan="1" colspan="1">0.2500</td><td rowspan="1" colspan="1">0.0365 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H5</td><td rowspan="1" colspan="1">0.2041</td><td rowspan="1" colspan="1">0.2871</td><td rowspan="1" colspan="1">0.2699</td><td rowspan="1" colspan="1">0.044*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.1159 (2)</td><td rowspan="1" colspan="1">−0.3688 (7)</td><td rowspan="1" colspan="1">0.2500</td><td rowspan="1" colspan="1">0.0647 (15)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6B</td><td rowspan="1" colspan="1">0.1529</td><td rowspan="1" colspan="1">−0.2988</td><td rowspan="1" colspan="1">0.2500</td><td rowspan="1" colspan="1">0.078*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6C</td><td rowspan="1" colspan="1">0.1278</td><td rowspan="1" colspan="1">−0.4859</td><td rowspan="1" colspan="1">0.2380</td><td rowspan="1" colspan="1">0.078*</td><td rowspan="1" colspan="1">0.50</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.2117 (2)</td><td rowspan="1" colspan="1">1.0891 (6)</td><td rowspan="1" colspan="1">0.67359 (9)</td><td rowspan="1" colspan="1">0.0278 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.19342 (19)</td><td rowspan="1" colspan="1">1.0649 (5)</td><td rowspan="1" colspan="1">0.63145 (9)</td><td rowspan="1" colspan="1">0.0244 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.1278 (2)</td><td rowspan="1" colspan="1">1.0044 (6)</td><td rowspan="1" colspan="1">0.62013 (11)</td><td rowspan="1" colspan="1">0.0307 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3A</td><td rowspan="1" colspan="1">0.0932</td><td rowspan="1" colspan="1">0.9823</td><td rowspan="1" colspan="1">0.6384</td><td rowspan="1" colspan="1">0.037*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.1139 (2)</td><td rowspan="1" colspan="1">0.9771 (6)</td><td rowspan="1" colspan="1">0.58161 (12)</td><td rowspan="1" colspan="1">0.0344 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4A</td><td rowspan="1" colspan="1">0.0702</td><td rowspan="1" colspan="1">0.9295</td><td rowspan="1" colspan="1">0.5744</td><td rowspan="1" colspan="1">0.041*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.2424 (2)</td><td rowspan="1" colspan="1">1.0999 (6)</td><td rowspan="1" colspan="1">0.60318 (10)</td><td rowspan="1" colspan="1">0.0303 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H5A</td><td rowspan="1" colspan="1">0.2873</td><td rowspan="1" colspan="1">1.1397</td><td rowspan="1" colspan="1">0.6098</td><td rowspan="1" colspan="1">0.036*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.2246 (2)</td><td rowspan="1" colspan="1">1.0755 (6)</td><td rowspan="1" colspan="1">0.56502 (10)</td><td rowspan="1" colspan="1">0.0323 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6A</td><td rowspan="1" colspan="1">0.2580</td><td rowspan="1" colspan="1">1.1008</td><td rowspan="1" colspan="1">0.5462</td><td rowspan="1" colspan="1">0.039*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.0597 (2)</td><td rowspan="1" colspan="1">0.5415 (6)</td><td rowspan="1" colspan="1">0.39568 (11)</td><td rowspan="1" colspan="1">0.0307 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H7A</td><td rowspan="1" colspan="1">0.1015</td><td rowspan="1" colspan="1">0.5754</td><td rowspan="1" colspan="1">0.4076</td><td rowspan="1" colspan="1">0.037*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.06218 (19)</td><td rowspan="1" colspan="1">0.4538 (5)</td><td rowspan="1" colspan="1">0.35956 (11)</td><td rowspan="1" colspan="1">0.0260 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H8A</td><td rowspan="1" colspan="1">0.1047</td><td rowspan="1" colspan="1">0.4302</td><td rowspan="1" colspan="1">0.3475</td><td rowspan="1" colspan="1">0.031*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.0000</td><td rowspan="1" colspan="1">0.4016 (7)</td><td rowspan="1" colspan="1">0.34159 (13)</td><td rowspan="1" colspan="1">0.0216 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.0000</td><td rowspan="1" colspan="1">0.2775 (8)</td><td rowspan="1" colspan="1">0.30518 (13)</td><td rowspan="1" colspan="1">0.0240 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.16080 (18)</td><td rowspan="1" colspan="1">1.0165 (5)</td><td rowspan="1" colspan="1">0.55395 (9)</td><td rowspan="1" colspan="1">0.0340 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.0000</td><td rowspan="1" colspan="1">0.5802 (7)</td><td rowspan="1" colspan="1">0.41440 (12)</td><td rowspan="1" colspan="1">0.0275 (9)</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="d1e1416"><table rules="all" frame="box" style="table-layout:fixed" summary=""><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"><italic>U</italic><sup>11</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>22</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>33</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>12</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>13</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>23</sup></td></tr><tr><td rowspan="1" colspan="1">Tm1</td><td rowspan="1" colspan="1">0.01730 (14)</td><td rowspan="1" colspan="1">0.02826 (15)</td><td rowspan="1" colspan="1">0.01249 (13)</td><td rowspan="1" colspan="1">0.00208 (9)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000</td></tr><tr><td rowspan="1" colspan="1">Cu1</td><td rowspan="1" colspan="1">0.0466 (19)</td><td rowspan="1" colspan="1">0.052 (8)</td><td rowspan="1" colspan="1">0.0131 (15)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000 (8)</td></tr><tr><td rowspan="1" colspan="1">Cu1'</td><td rowspan="1" colspan="1">0.047 (2)</td><td rowspan="1" colspan="1">0.051 (7)</td><td rowspan="1" colspan="1">0.0145 (17)</td><td rowspan="1" colspan="1">−0.004 (4)</td><td rowspan="1" colspan="1">0.0008 (16)</td><td rowspan="1" colspan="1">0.001 (5)</td></tr><tr><td rowspan="1" colspan="1">Cu2</td><td rowspan="1" colspan="1">0.0465 (4)</td><td rowspan="1" colspan="1">0.0686 (6)</td><td rowspan="1" colspan="1">0.0243 (4)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">−0.0111 (4)</td></tr><tr><td rowspan="1" colspan="1">Br1</td><td rowspan="1" colspan="1">0.0271 (4)</td><td rowspan="1" colspan="1">0.0500 (5)</td><td rowspan="1" colspan="1">0.0260 (4)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">−0.0129 (3)</td></tr><tr><td rowspan="1" colspan="1">Br2</td><td rowspan="1" colspan="1">0.0286 (3)</td><td rowspan="1" colspan="1">0.0619 (4)</td><td rowspan="1" colspan="1">0.0368 (4)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.0074 (3)</td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.0438 (16)</td><td rowspan="1" colspan="1">0.0448 (16)</td><td rowspan="1" colspan="1">0.0171 (13)</td><td rowspan="1" colspan="1">−0.0065 (14)</td><td rowspan="1" colspan="1">0.0069 (11)</td><td rowspan="1" colspan="1">0.0009 (12)</td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.0406 (17)</td><td rowspan="1" colspan="1">0.081 (2)</td><td rowspan="1" colspan="1">0.0212 (14)</td><td rowspan="1" colspan="1">−0.0224 (17)</td><td rowspan="1" colspan="1">−0.0013 (12)</td><td rowspan="1" colspan="1">−0.0077 (15)</td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.0250 (13)</td><td rowspan="1" colspan="1">0.0570 (18)</td><td rowspan="1" colspan="1">0.0348 (15)</td><td rowspan="1" colspan="1">0.0037 (13)</td><td rowspan="1" colspan="1">0.0023 (11)</td><td rowspan="1" colspan="1">−0.0254 (13)</td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.023 (3)</td><td rowspan="1" colspan="1">0.033 (3)</td><td rowspan="1" colspan="1">0.061 (4)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000</td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.046 (2)</td><td rowspan="1" colspan="1">0.051 (2)</td><td rowspan="1" colspan="1">0.0127 (17)</td><td rowspan="1" colspan="1">−0.021 (2)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000</td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.053 (3)</td><td rowspan="1" colspan="1">0.027 (2)</td><td rowspan="1" colspan="1">0.113 (5)</td><td rowspan="1" colspan="1">0.008 (2)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.039 (2)</td><td rowspan="1" colspan="1">0.031 (2)</td><td rowspan="1" colspan="1">0.0138 (16)</td><td rowspan="1" colspan="1">−0.0086 (17)</td><td rowspan="1" colspan="1">0.0020 (15)</td><td rowspan="1" colspan="1">0.0005 (15)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.034 (2)</td><td rowspan="1" colspan="1">0.0235 (16)</td><td rowspan="1" colspan="1">0.0161 (16)</td><td rowspan="1" colspan="1">−0.0035 (15)</td><td rowspan="1" colspan="1">−0.0005 (14)</td><td rowspan="1" colspan="1">−0.0006 (14)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.0290 (18)</td><td rowspan="1" colspan="1">0.042 (2)</td><td rowspan="1" colspan="1">0.0207 (18)</td><td rowspan="1" colspan="1">−0.0027 (17)</td><td rowspan="1" colspan="1">0.0035 (15)</td><td rowspan="1" colspan="1">0.0043 (15)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.030 (2)</td><td rowspan="1" colspan="1">0.050 (3)</td><td rowspan="1" colspan="1">0.024 (2)</td><td rowspan="1" colspan="1">−0.0011 (18)</td><td rowspan="1" colspan="1">−0.0018 (16)</td><td rowspan="1" colspan="1">−0.0005 (17)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.0307 (19)</td><td rowspan="1" colspan="1">0.039 (2)</td><td rowspan="1" colspan="1">0.0211 (18)</td><td rowspan="1" colspan="1">−0.0088 (17)</td><td rowspan="1" colspan="1">0.0013 (15)</td><td rowspan="1" colspan="1">−0.0008 (17)</td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.033 (2)</td><td rowspan="1" colspan="1">0.045 (2)</td><td rowspan="1" colspan="1">0.0188 (18)</td><td rowspan="1" colspan="1">−0.0045 (18)</td><td rowspan="1" colspan="1">0.0048 (15)</td><td rowspan="1" colspan="1">−0.0001 (17)</td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.028 (2)</td><td rowspan="1" colspan="1">0.040 (2)</td><td rowspan="1" colspan="1">0.024 (2)</td><td rowspan="1" colspan="1">−0.0044 (16)</td><td rowspan="1" colspan="1">−0.0016 (15)</td><td rowspan="1" colspan="1">−0.0091 (16)</td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.0226 (18)</td><td rowspan="1" colspan="1">0.032 (2)</td><td rowspan="1" colspan="1">0.0229 (18)</td><td rowspan="1" colspan="1">−0.0003 (14)</td><td rowspan="1" colspan="1">0.0006 (14)</td><td rowspan="1" colspan="1">−0.0065 (15)</td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.029 (2)</td><td rowspan="1" colspan="1">0.018 (2)</td><td rowspan="1" colspan="1">0.018 (2)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.0000 (19)</td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.024 (2)</td><td rowspan="1" colspan="1">0.028 (3)</td><td rowspan="1" colspan="1">0.020 (2)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">−0.003 (2)</td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.0339 (18)</td><td rowspan="1" colspan="1">0.051 (2)</td><td rowspan="1" colspan="1">0.0176 (15)</td><td rowspan="1" colspan="1">0.0022 (15)</td><td rowspan="1" colspan="1">0.0003 (13)</td><td rowspan="1" colspan="1">0.0007 (14)</td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.034 (2)</td><td rowspan="1" colspan="1">0.030 (2)</td><td rowspan="1" colspan="1">0.018 (2)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">−0.0048 (19)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, °)</title><table-wrap position="anchor" id="d1e1879"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="4"><col span="1"></col><col span="1"></col><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">Tm1—O4</td><td rowspan="1" colspan="1">2.197 (2)</td><td rowspan="1" colspan="1">O3—C10</td><td rowspan="1" colspan="1">1.243 (3)</td></tr><tr><td rowspan="1" colspan="1">Tm1—O1<sup>i</sup></td><td rowspan="1" colspan="1">2.208 (2)</td><td rowspan="1" colspan="1">O4—Tm1<sup>ix</sup></td><td rowspan="1" colspan="1">2.197 (2)</td></tr><tr><td rowspan="1" colspan="1">Tm1—O1<sup>ii</sup></td><td rowspan="1" colspan="1">2.208 (2)</td><td rowspan="1" colspan="1">O4—H4</td><td rowspan="1" colspan="1">1.0867</td></tr><tr><td rowspan="1" colspan="1">Tm1—O5</td><td rowspan="1" colspan="1">2.284 (4)</td><td rowspan="1" colspan="1">O5—H5</td><td rowspan="1" colspan="1">0.8127</td></tr><tr><td rowspan="1" colspan="1">Tm1—O3<sup>iii</sup></td><td rowspan="1" colspan="1">2.315 (2)</td><td rowspan="1" colspan="1">O6—H6B</td><td rowspan="1" colspan="1">0.8504</td></tr><tr><td rowspan="1" colspan="1">Tm1—O3</td><td rowspan="1" colspan="1">2.315 (2)</td><td rowspan="1" colspan="1">O6—H6C</td><td rowspan="1" colspan="1">0.9163</td></tr><tr><td rowspan="1" colspan="1">Tm1—O6</td><td rowspan="1" colspan="1">2.467 (5)</td><td rowspan="1" colspan="1">C1—C2</td><td rowspan="1" colspan="1">1.512 (5)</td></tr><tr><td rowspan="1" colspan="1">Tm1—H6B</td><td rowspan="1" colspan="1">2.1833</td><td rowspan="1" colspan="1">C2—C5</td><td rowspan="1" colspan="1">1.379 (5)</td></tr><tr><td rowspan="1" colspan="1">Cu1—N1</td><td rowspan="1" colspan="1">1.924 (4)</td><td rowspan="1" colspan="1">C2—C3</td><td rowspan="1" colspan="1">1.380 (5)</td></tr><tr><td rowspan="1" colspan="1">Cu1—N1<sup>iv</sup></td><td rowspan="1" colspan="1">1.924 (4)</td><td rowspan="1" colspan="1">C3—C4</td><td rowspan="1" colspan="1">1.375 (5)</td></tr><tr><td rowspan="1" colspan="1">Cu1—Br1</td><td rowspan="1" colspan="1">2.654 (12)</td><td rowspan="1" colspan="1">C3—H3A</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">Cu1'—N1</td><td rowspan="1" colspan="1">1.97 (3)</td><td rowspan="1" colspan="1">C4—N1</td><td rowspan="1" colspan="1">1.342 (5)</td></tr><tr><td rowspan="1" colspan="1">Cu1'—N1<sup>iv</sup></td><td rowspan="1" colspan="1">2.00 (3)</td><td rowspan="1" colspan="1">C4—H4A</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">Cu1'—Br1</td><td rowspan="1" colspan="1">2.645 (12)</td><td rowspan="1" colspan="1">C5—C6</td><td rowspan="1" colspan="1">1.377 (5)</td></tr><tr><td rowspan="1" colspan="1">Cu2—N2</td><td rowspan="1" colspan="1">2.020 (4)</td><td rowspan="1" colspan="1">C5—H5A</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">Cu2—Br2</td><td rowspan="1" colspan="1">2.5191 (7)</td><td rowspan="1" colspan="1">C6—N1</td><td rowspan="1" colspan="1">1.342 (5)</td></tr><tr><td rowspan="1" colspan="1">Cu2—Br2<sup>v</sup></td><td rowspan="1" colspan="1">2.5191 (7)</td><td rowspan="1" colspan="1">C6—H6A</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">Cu2—Br1</td><td rowspan="1" colspan="1">2.6275 (9)</td><td rowspan="1" colspan="1">C7—N2</td><td rowspan="1" colspan="1">1.341 (4)</td></tr><tr><td rowspan="1" colspan="1">Cu2—Cu2<sup>v</sup></td><td rowspan="1" colspan="1">2.6889 (17)</td><td rowspan="1" colspan="1">C7—C8</td><td rowspan="1" colspan="1">1.385 (6)</td></tr><tr><td rowspan="1" colspan="1">Br1—Cu2<sup>vi</sup></td><td rowspan="1" colspan="1">2.6276 (9)</td><td rowspan="1" colspan="1">C7—H7A</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">Br1—Cu1'<sup>vi</sup></td><td rowspan="1" colspan="1">2.645 (12)</td><td rowspan="1" colspan="1">C8—C9</td><td rowspan="1" colspan="1">1.391 (4)</td></tr><tr><td rowspan="1" colspan="1">Br1—Cu1'<sup>vii</sup></td><td rowspan="1" colspan="1">2.645 (12)</td><td rowspan="1" colspan="1">C8—H8A</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">Br1—Cu1'<sup>iv</sup></td><td rowspan="1" colspan="1">2.645 (12)</td><td rowspan="1" colspan="1">C9—C8<sup>vii</sup></td><td rowspan="1" colspan="1">1.391 (4)</td></tr><tr><td rowspan="1" colspan="1">Br1—Cu1<sup>vi</sup></td><td rowspan="1" colspan="1">2.654 (12)</td><td rowspan="1" colspan="1">C9—C10</td><td rowspan="1" colspan="1">1.512 (7)</td></tr><tr><td rowspan="1" colspan="1">Br2—Cu2<sup>v</sup></td><td rowspan="1" colspan="1">2.5191 (7)</td><td rowspan="1" colspan="1">C10—O3<sup>vii</sup></td><td rowspan="1" colspan="1">1.243 (3)</td></tr><tr><td rowspan="1" colspan="1">O1—C1</td><td rowspan="1" colspan="1">1.260 (4)</td><td rowspan="1" colspan="1">N1—Cu1'<sup>iv</sup></td><td rowspan="1" colspan="1">2.00 (3)</td></tr><tr><td rowspan="1" colspan="1">O1—Tm1<sup>viii</sup></td><td rowspan="1" colspan="1">2.208 (2)</td><td rowspan="1" colspan="1">N2—C7<sup>vii</sup></td><td rowspan="1" colspan="1">1.341 (4)</td></tr><tr><td rowspan="1" colspan="1">O2—C1</td><td rowspan="1" colspan="1">1.230 (5)</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">O4—Tm1—O1<sup>i</sup></td><td rowspan="1" colspan="1">109.97 (10)</td><td rowspan="1" colspan="1">Cu1'<sup>vi</sup>—Br1—Cu1'<sup>iv</sup></td><td rowspan="1" colspan="1">161.3 (7)</td></tr><tr><td rowspan="1" colspan="1">O4—Tm1—O1<sup>ii</sup></td><td rowspan="1" colspan="1">109.97 (10)</td><td rowspan="1" colspan="1">Cu1'<sup>vii</sup>—Br1—Cu1'<sup>iv</sup></td><td rowspan="1" colspan="1">180.000 (4)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Tm1—O1<sup>ii</sup></td><td rowspan="1" colspan="1">113.85 (14)</td><td rowspan="1" colspan="1">Cu2<sup>vi</sup>—Br1—Cu1<sup>vi</sup></td><td rowspan="1" colspan="1">90.0</td></tr><tr><td rowspan="1" colspan="1">O4—Tm1—O5</td><td rowspan="1" colspan="1">159.04 (17)</td><td rowspan="1" colspan="1">Cu2—Br1—Cu1<sup>vi</sup></td><td rowspan="1" colspan="1">90.000 (2)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Tm1—O5</td><td rowspan="1" colspan="1">80.41 (9)</td><td rowspan="1" colspan="1">Cu1'—Br1—Cu1<sup>vi</sup></td><td rowspan="1" colspan="1">170.7 (3)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>ii</sup>—Tm1—O5</td><td rowspan="1" colspan="1">80.41 (9)</td><td rowspan="1" colspan="1">Cu1'<sup>iv</sup>—Br1—Cu1<sup>vi</sup></td><td rowspan="1" colspan="1">170.7 (3)</td></tr><tr><td rowspan="1" colspan="1">O4—Tm1—O3<sup>iii</sup></td><td rowspan="1" colspan="1">83.02 (12)</td><td rowspan="1" colspan="1">Cu2<sup>vi</sup>—Br1—Cu1</td><td rowspan="1" colspan="1">90.000 (2)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Tm1—O3<sup>iii</sup></td><td rowspan="1" colspan="1">154.05 (11)</td><td rowspan="1" colspan="1">Cu2—Br1—Cu1</td><td rowspan="1" colspan="1">90.0</td></tr><tr><td rowspan="1" colspan="1">O1<sup>ii</sup>—Tm1—O3<sup>iii</sup></td><td rowspan="1" colspan="1">80.34 (10)</td><td rowspan="1" colspan="1">Cu1'<sup>vi</sup>—Br1—Cu1</td><td rowspan="1" colspan="1">170.7 (3)</td></tr><tr><td rowspan="1" colspan="1">O5—Tm1—O3<sup>iii</sup></td><td rowspan="1" colspan="1">80.85 (11)</td><td rowspan="1" colspan="1">Cu1'<sup>vii</sup>—Br1—Cu1</td><td rowspan="1" colspan="1">170.7 (3)</td></tr><tr><td rowspan="1" colspan="1">O4—Tm1—O3</td><td rowspan="1" colspan="1">83.02 (12)</td><td rowspan="1" colspan="1">Cu1<sup>vi</sup>—Br1—Cu1</td><td rowspan="1" colspan="1">180.000 (1)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Tm1—O3</td><td rowspan="1" colspan="1">80.34 (10)</td><td rowspan="1" colspan="1">Cu2—Br2—Cu2<sup>v</sup></td><td rowspan="1" colspan="1">64.51 (4)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>ii</sup>—Tm1—O3</td><td rowspan="1" colspan="1">154.05 (11)</td><td rowspan="1" colspan="1">C1—O1—Tm1<sup>viii</sup></td><td rowspan="1" colspan="1">154.2 (3)</td></tr><tr><td rowspan="1" colspan="1">O5—Tm1—O3</td><td rowspan="1" colspan="1">80.85 (11)</td><td rowspan="1" colspan="1">C10—O3—Tm1</td><td rowspan="1" colspan="1">139.8 (3)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>iii</sup>—Tm1—O3</td><td rowspan="1" colspan="1">79.09 (15)</td><td rowspan="1" colspan="1">Tm1—O4—Tm1<sup>ix</sup></td><td rowspan="1" colspan="1">135.8 (3)</td></tr><tr><td rowspan="1" colspan="1">O4—Tm1—O6</td><td rowspan="1" colspan="1">72.25 (17)</td><td rowspan="1" colspan="1">Tm1—O4—H4</td><td rowspan="1" colspan="1">110.9</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Tm1—O6</td><td rowspan="1" colspan="1">72.46 (9)</td><td rowspan="1" colspan="1">Tm1<sup>ix</sup>—O4—H4</td><td rowspan="1" colspan="1">110.9</td></tr><tr><td rowspan="1" colspan="1">O1<sup>ii</sup>—Tm1—O6</td><td rowspan="1" colspan="1">72.46 (9)</td><td rowspan="1" colspan="1">Tm1—O5—H5</td><td rowspan="1" colspan="1">120.2</td></tr><tr><td rowspan="1" colspan="1">O5—Tm1—O6</td><td rowspan="1" colspan="1">128.71 (15)</td><td rowspan="1" colspan="1">Tm1—O6—H6B</td><td rowspan="1" colspan="1">60.9</td></tr><tr><td rowspan="1" colspan="1">O3<sup>iii</sup>—Tm1—O6</td><td rowspan="1" colspan="1">133.49 (10)</td><td rowspan="1" colspan="1">Tm1—O6—H6C</td><td rowspan="1" colspan="1">150.7</td></tr><tr><td rowspan="1" colspan="1">O3—Tm1—O6</td><td rowspan="1" colspan="1">133.49 (10)</td><td rowspan="1" colspan="1">H6B—O6—H6C</td><td rowspan="1" colspan="1">105.4</td></tr><tr><td rowspan="1" colspan="1">O4—Tm1—H6B</td><td rowspan="1" colspan="1">92.1</td><td rowspan="1" colspan="1">O2—C1—O1</td><td rowspan="1" colspan="1">126.2 (3)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Tm1—H6B</td><td rowspan="1" colspan="1">64.0</td><td rowspan="1" colspan="1">O2—C1—C2</td><td rowspan="1" colspan="1">117.9 (3)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>ii</sup>—Tm1—H6B</td><td rowspan="1" colspan="1">64.0</td><td rowspan="1" colspan="1">O1—C1—C2</td><td rowspan="1" colspan="1">115.9 (3)</td></tr><tr><td rowspan="1" colspan="1">O5—Tm1—H6B</td><td rowspan="1" colspan="1">108.8</td><td rowspan="1" colspan="1">C5—C2—C3</td><td rowspan="1" colspan="1">118.0 (3)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>iii</sup>—Tm1—H6B</td><td rowspan="1" colspan="1">140.0</td><td rowspan="1" colspan="1">C5—C2—C1</td><td rowspan="1" colspan="1">120.8 (3)</td></tr><tr><td rowspan="1" colspan="1">O3—Tm1—H6B</td><td rowspan="1" colspan="1">140.0</td><td rowspan="1" colspan="1">C3—C2—C1</td><td rowspan="1" colspan="1">121.2 (3)</td></tr><tr><td rowspan="1" colspan="1">O6—Tm1—H6B</td><td rowspan="1" colspan="1">19.9</td><td rowspan="1" colspan="1">C4—C3—C2</td><td rowspan="1" colspan="1">119.5 (4)</td></tr><tr><td rowspan="1" colspan="1">Cu1'<sup>iv</sup>—Cu1—N1</td><td rowspan="1" colspan="1">93 (4)</td><td rowspan="1" colspan="1">C4—C3—H3A</td><td rowspan="1" colspan="1">120.2</td></tr><tr><td rowspan="1" colspan="1">Cu1'<sup>iv</sup>—Cu1—N1<sup>iv</sup></td><td rowspan="1" colspan="1">89 (4)</td><td rowspan="1" colspan="1">C2—C3—H3A</td><td rowspan="1" colspan="1">120.2</td></tr><tr><td rowspan="1" colspan="1">N1—Cu1—N1<sup>iv</sup></td><td rowspan="1" colspan="1">154.2 (7)</td><td rowspan="1" colspan="1">N1—C4—C3</td><td rowspan="1" colspan="1">122.6 (4)</td></tr><tr><td rowspan="1" colspan="1">Cu1'<sup>iv</sup>—Cu1—Br1</td><td rowspan="1" colspan="1">84 (3)</td><td rowspan="1" colspan="1">N1—C4—H4A</td><td rowspan="1" colspan="1">118.7</td></tr><tr><td rowspan="1" colspan="1">N1—Cu1—Br1</td><td rowspan="1" colspan="1">102.9 (4)</td><td rowspan="1" colspan="1">C3—C4—H4A</td><td rowspan="1" colspan="1">118.7</td></tr><tr><td rowspan="1" colspan="1">N1<sup>iv</sup>—Cu1—Br1</td><td rowspan="1" colspan="1">102.9 (4)</td><td rowspan="1" colspan="1">C6—C5—C2</td><td rowspan="1" colspan="1">119.7 (3)</td></tr><tr><td rowspan="1" colspan="1">Cu1'<sup>iv</sup>—Cu1'—N1</td><td rowspan="1" colspan="1">79 (4)</td><td rowspan="1" colspan="1">C6—C5—H5A</td><td rowspan="1" colspan="1">120.2</td></tr><tr><td rowspan="1" colspan="1">Cu1'<sup>iv</sup>—Cu1'—N1<sup>iv</sup></td><td rowspan="1" colspan="1">76 (4)</td><td rowspan="1" colspan="1">C2—C5—H5A</td><td rowspan="1" colspan="1">120.2</td></tr><tr><td rowspan="1" colspan="1">N1—Cu1'—N1<sup>iv</sup></td><td rowspan="1" colspan="1">142.3 (6)</td><td rowspan="1" colspan="1">N1—C6—C5</td><td rowspan="1" colspan="1">122.4 (4)</td></tr><tr><td rowspan="1" colspan="1">Cu1'<sup>iv</sup>—Cu1'—Br1</td><td rowspan="1" colspan="1">80.7 (3)</td><td rowspan="1" colspan="1">N1—C6—H6A</td><td rowspan="1" colspan="1">118.8</td></tr><tr><td rowspan="1" colspan="1">N1—Cu1'—Br1</td><td rowspan="1" colspan="1">102.0 (9)</td><td rowspan="1" colspan="1">C5—C6—H6A</td><td rowspan="1" colspan="1">118.8</td></tr><tr><td rowspan="1" colspan="1">N1<sup>iv</sup>—Cu1'—Br1</td><td rowspan="1" colspan="1">101.2 (9)</td><td rowspan="1" colspan="1">N2—C7—C8</td><td rowspan="1" colspan="1">123.3 (4)</td></tr><tr><td rowspan="1" colspan="1">N2—Cu2—Br2</td><td rowspan="1" colspan="1">108.50 (6)</td><td rowspan="1" colspan="1">N2—C7—H7A</td><td rowspan="1" colspan="1">118.3</td></tr><tr><td rowspan="1" colspan="1">N2—Cu2—Br2<sup>v</sup></td><td rowspan="1" colspan="1">108.50 (7)</td><td rowspan="1" colspan="1">C8—C7—H7A</td><td rowspan="1" colspan="1">118.3</td></tr><tr><td rowspan="1" colspan="1">Br2—Cu2—Br2<sup>v</sup></td><td rowspan="1" colspan="1">115.49 (4)</td><td rowspan="1" colspan="1">C7—C8—C9</td><td rowspan="1" colspan="1">118.9 (4)</td></tr><tr><td rowspan="1" colspan="1">N2—Cu2—Br1</td><td rowspan="1" colspan="1">122.79 (14)</td><td rowspan="1" colspan="1">C7—C8—H8A</td><td rowspan="1" colspan="1">120.6</td></tr><tr><td rowspan="1" colspan="1">Br2—Cu2—Br1</td><td rowspan="1" colspan="1">100.894 (19)</td><td rowspan="1" colspan="1">C9—C8—H8A</td><td rowspan="1" colspan="1">120.6</td></tr><tr><td rowspan="1" colspan="1">Br2<sup>v</sup>—Cu2—Br1</td><td rowspan="1" colspan="1">100.894 (19)</td><td rowspan="1" colspan="1">C8—C9—C8<sup>vii</sup></td><td rowspan="1" colspan="1">118.1 (5)</td></tr><tr><td rowspan="1" colspan="1">N2—Cu2—Cu2<sup>v</sup></td><td rowspan="1" colspan="1">126.47 (15)</td><td rowspan="1" colspan="1">C8—C9—C10</td><td rowspan="1" colspan="1">120.8 (2)</td></tr><tr><td rowspan="1" colspan="1">Br2—Cu2—Cu2<sup>v</sup></td><td rowspan="1" colspan="1">57.744 (18)</td><td rowspan="1" colspan="1">C8<sup>vii</sup>—C9—C10</td><td rowspan="1" colspan="1">120.8 (2)</td></tr><tr><td rowspan="1" colspan="1">Br2<sup>v</sup>—Cu2—Cu2<sup>v</sup></td><td rowspan="1" colspan="1">57.744 (18)</td><td rowspan="1" colspan="1">O3—C10—O3<sup>vii</sup></td><td rowspan="1" colspan="1">126.7 (5)</td></tr><tr><td rowspan="1" colspan="1">Br1—Cu2—Cu2<sup>v</sup></td><td rowspan="1" colspan="1">110.74 (4)</td><td rowspan="1" colspan="1">O3—C10—C9</td><td rowspan="1" colspan="1">116.6 (2)</td></tr><tr><td rowspan="1" colspan="1">Cu2<sup>vi</sup>—Br1—Cu2</td><td rowspan="1" colspan="1">180.0</td><td rowspan="1" colspan="1">O3<sup>vii</sup>—C10—C9</td><td rowspan="1" colspan="1">116.6 (2)</td></tr><tr><td rowspan="1" colspan="1">Cu2<sup>vi</sup>—Br1—Cu1'<sup>vi</sup></td><td rowspan="1" colspan="1">98.6 (4)</td><td rowspan="1" colspan="1">C4—N1—C6</td><td rowspan="1" colspan="1">117.7 (3)</td></tr><tr><td rowspan="1" colspan="1">Cu2—Br1—Cu1'<sup>vi</sup></td><td rowspan="1" colspan="1">81.4 (4)</td><td rowspan="1" colspan="1">C4—N1—Cu1</td><td rowspan="1" colspan="1">122.3 (4)</td></tr><tr><td rowspan="1" colspan="1">Cu2<sup>vi</sup>—Br1—Cu1'<sup>vii</sup></td><td rowspan="1" colspan="1">81.4 (4)</td><td rowspan="1" colspan="1">C6—N1—Cu1</td><td rowspan="1" colspan="1">119.9 (4)</td></tr><tr><td rowspan="1" colspan="1">Cu2—Br1—Cu1'<sup>vii</sup></td><td rowspan="1" colspan="1">98.6 (4)</td><td rowspan="1" colspan="1">C4—N1—Cu1'</td><td rowspan="1" colspan="1">123.7 (5)</td></tr><tr><td rowspan="1" colspan="1">Cu2<sup>vi</sup>—Br1—Cu1'</td><td rowspan="1" colspan="1">81.4 (4)</td><td rowspan="1" colspan="1">C6—N1—Cu1'</td><td rowspan="1" colspan="1">116.5 (5)</td></tr><tr><td rowspan="1" colspan="1">Cu2—Br1—Cu1'</td><td rowspan="1" colspan="1">98.6 (4)</td><td rowspan="1" colspan="1">C4—N1—Cu1'<sup>iv</sup></td><td rowspan="1" colspan="1">117.0 (5)</td></tr><tr><td rowspan="1" colspan="1">Cu1'<sup>vi</sup>—Br1—Cu1'</td><td rowspan="1" colspan="1">180.0 (13)</td><td rowspan="1" colspan="1">C6—N1—Cu1'<sup>iv</sup></td><td rowspan="1" colspan="1">124.3 (5)</td></tr><tr><td rowspan="1" colspan="1">Cu1'<sup>vii</sup>—Br1—Cu1'</td><td rowspan="1" colspan="1">161.3 (7)</td><td rowspan="1" colspan="1">C7—N2—C7<sup>vii</sup></td><td rowspan="1" colspan="1">117.2 (4)</td></tr><tr><td rowspan="1" colspan="1">Cu2<sup>vi</sup>—Br1—Cu1'<sup>iv</sup></td><td rowspan="1" colspan="1">98.6 (4)</td><td rowspan="1" colspan="1">C7—N2—Cu2</td><td rowspan="1" colspan="1">120.8 (2)</td></tr><tr><td rowspan="1" colspan="1">Cu2—Br1—Cu1'<sup>iv</sup></td><td rowspan="1" colspan="1">81.4 (4)</td><td rowspan="1" colspan="1">C7<sup>vii</sup>—N2—Cu2</td><td rowspan="1" colspan="1">120.8 (2)</td></tr></table></table-wrap><p>Symmetry codes: (i) <italic>x</italic>, −<italic>y</italic>+1, −<italic>z</italic>+1; (ii) <italic>x</italic>, −<italic>y</italic>+1, <italic>z</italic>−1/2; (iii) <italic>x</italic>, <italic>y</italic>, −<italic>z</italic>+1/2; (iv) <italic>x</italic>, −<italic>y</italic>+2, −<italic>z</italic>+1; (v) −<italic>x</italic>, −<italic>y</italic>+1, −<italic>z</italic>+1; (vi) −<italic>x</italic>, −<italic>y</italic>+2, −<italic>z</italic>+1; (vii) −<italic>x</italic>, <italic>y</italic>, <italic>z</italic>; (viii) <italic>x</italic>, −<italic>y</italic>+1, <italic>z</italic>+1/2; (ix) −<italic>x</italic>, <italic>y</italic>, −<italic>z</italic>+1/2.</p></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, °)</title><table-wrap position="anchor" id="d1e3037"><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">O5—H5···O2<sup>x</sup></td><td rowspan="1" colspan="1">0.81</td><td rowspan="1" colspan="1">1.86</td><td rowspan="1" colspan="1">2.667 (3)</td><td rowspan="1" colspan="1">175.</td></tr></table></table-wrap><p>Symmetry codes: (x) −<italic>x</italic>+1/2, −<italic>y</italic>+3/2, −<italic>z</italic>+1.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Benelli, C. & Gatteschi, D. (2002). <italic>Chem. Rev.</italic><bold>102</bold>, 2369–2388.</mixed-citation></ref><ref id="bb2"><mixed-citation publication-type="other">Bruker (2002). <italic>APEX2</italic> and <italic>SAINT</italic> Bruker AXS Inc., Madison, Wisconsin, USA.</mixed-citation></ref><ref id="bb3"><mixed-citation publication-type="other">Cheng, J. W., Zhang, J., Zheng, S. T. & Yang, G. Y. (2008). <italic>Chem. Eur. J.</italic><bold>14</bold>, 88–97.</mixed-citation></ref><ref id="bb4"><mixed-citation publication-type="other">Guillou, O., Daiguebonne, C., Camara, M. & Kerbellec, N. (2006). <italic>Inorg. Chem.</italic><bold>45</bold>, 8468–8470.</mixed-citation></ref><ref id="bb5"><mixed-citation publication-type="other">Prasad, T. K., Rajasekharan, M. V. & Costes, J. P. (2007). <italic>Angew. Chem. Int. Ed.</italic><bold>46</bold>, 2851–2854.</mixed-citation></ref><ref id="bb6"><mixed-citation publication-type="other">Ren, Y., Long, L., Mao, B., Yuan, Y., Huang, R. & Zheng, L. (2003). <italic>Angew. Chem. Int. Ed.</italic><bold>42</bold>, 532–535.</mixed-citation></ref><ref id="bb7"><mixed-citation publication-type="other">Sheldrick, G. M. (1996). <italic>SADABS</italic> University of Göttingen, Germany.</mixed-citation></ref><ref id="bb8"><mixed-citation publication-type="other">Sheldrick, G. M. (2008). <italic>Acta Cryst.</italic> A<bold>64</bold>, 112–122.</mixed-citation></ref><ref id="bb9"><mixed-citation publication-type="other">Shibasaki, M. & Yoshikawa, N. (2002). <italic>Chem. Rev.</italic><bold>102</bold>, 2187–2210.</mixed-citation></ref><ref id="bb10"><mixed-citation publication-type="other">Wang, Z., Shen, X., Wang, J., Zhang, P., Li, Y., Nfor, E., Song, Y., Ohkoshi, S., Hashimoto, K. & You, X. (2006). <italic>Angew. Chem. Int. Ed.</italic><bold>45</bold>, 3287–3291.</mixed-citation></ref><ref id="bb11"><mixed-citation publication-type="other">Zhao, B., Chen, X., Cheng, P., Liao, D., Yan, S. & Jiang, Z. (2004<italic>a</italic>). <italic>J. Am. Chem. Soc.</italic><bold>126</bold>, 15394–15395.</mixed-citation></ref><ref id="bb12"><mixed-citation publication-type="other">Zhao, B., Cheng, P., Chen, X., Cheng, C., Shi, W., Liao, D., Yan, S. & Jiang, Z. (2004<italic>b</italic>). <italic>J. Am. Chem. Soc.</italic><bold>126</bold>, 3012–3013.</mixed-citation></ref></ref-list></back></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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