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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Intra- and supramolecular interactions in <italic>cis</italic>,<italic>mer</italic>-diaquatris(1<italic>H</italic>-imidazole-κ<italic>N</italic><sup>3</sup>)(terephthalato-κ<italic>O</italic>)cobalt(II) monohydrate</title><author><name sortKey="Benkanoun, Aouaouche" sort="Benkanoun, Aouaouche" uniqKey="Benkanoun A" first="Aouaouche" last="Benkanoun">Aouaouche Benkanoun</name><affiliation><nlm:aff id="a">Laboratoire de Cristallographie-Thermodynamique, Faculté de Chimie, U.S.T.H.B., BP 32 El-Alia, Bab-Ezzouar 16111, Alger,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Balegroune, Fadila" sort="Balegroune, Fadila" uniqKey="Balegroune F" first="Fadila" last="Balegroune">Fadila Balegroune</name><affiliation><nlm:aff id="a">Laboratoire de Cristallographie-Thermodynamique, Faculté de Chimie, U.S.T.H.B., BP 32 El-Alia, Bab-Ezzouar 16111, Alger,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Guehria Laidoudi, Achoura" sort="Guehria Laidoudi, Achoura" uniqKey="Guehria Laidoudi A" first="Achoura" last="Guehria-Laïdoudi">Achoura Guehria-Laïdoudi</name><affiliation><nlm:aff id="a">Laboratoire de Cristallographie-Thermodynamique, Faculté de Chimie, U.S.T.H.B., BP 32 El-Alia, Bab-Ezzouar 16111, Alger,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Dahaoui, Slimane" sort="Dahaoui, Slimane" uniqKey="Dahaoui S" first="Slimane" last="Dahaoui">Slimane Dahaoui</name><affiliation><nlm:aff id="b">CRM 2,CNRS-UPRESA 7036, Université Henry Poincaré, Faculté des Sciences et Techniques, BP 70239, 54506 Vandoeuvres, Les Nancy Cedex,<country>France</country></nlm:aff></affiliation></author><author><name sortKey="Lecomte, Claude" sort="Lecomte, Claude" uniqKey="Lecomte C" first="Claude" last="Lecomte">Claude Lecomte</name><affiliation><nlm:aff id="b">CRM 2,CNRS-UPRESA 7036, Université Henry Poincaré, Faculté des Sciences et Techniques, BP 70239, 54506 Vandoeuvres, Les Nancy Cedex,<country>France</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">22589841</idno><idno type="pmc">3343867</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3343867</idno><idno type="RBID">PMC:3343867</idno><idno type="doi">10.1107/S1600536812011993</idno><date when="2012">2012</date><idno type="wicri:Area/Pmc/Corpus">000352</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000352</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Intra- and supramolecular interactions in <italic>cis</italic>,<italic>mer</italic>-diaquatris(1<italic>H</italic>-imidazole-κ<italic>N</italic><sup>3</sup>)(terephthalato-κ<italic>O</italic>)cobalt(II) monohydrate</title><author><name sortKey="Benkanoun, Aouaouche" sort="Benkanoun, Aouaouche" uniqKey="Benkanoun A" first="Aouaouche" last="Benkanoun">Aouaouche Benkanoun</name><affiliation><nlm:aff id="a">Laboratoire de Cristallographie-Thermodynamique, Faculté de Chimie, U.S.T.H.B., BP 32 El-Alia, Bab-Ezzouar 16111, Alger,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Balegroune, Fadila" sort="Balegroune, Fadila" uniqKey="Balegroune F" first="Fadila" last="Balegroune">Fadila Balegroune</name><affiliation><nlm:aff id="a">Laboratoire de Cristallographie-Thermodynamique, Faculté de Chimie, U.S.T.H.B., BP 32 El-Alia, Bab-Ezzouar 16111, Alger,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Guehria Laidoudi, Achoura" sort="Guehria Laidoudi, Achoura" uniqKey="Guehria Laidoudi A" first="Achoura" last="Guehria-Laïdoudi">Achoura Guehria-Laïdoudi</name><affiliation><nlm:aff id="a">Laboratoire de Cristallographie-Thermodynamique, Faculté de Chimie, U.S.T.H.B., BP 32 El-Alia, Bab-Ezzouar 16111, Alger,<country>Algeria</country></nlm:aff></affiliation></author><author><name sortKey="Dahaoui, Slimane" sort="Dahaoui, Slimane" uniqKey="Dahaoui S" first="Slimane" last="Dahaoui">Slimane Dahaoui</name><affiliation><nlm:aff id="b">CRM 2,CNRS-UPRESA 7036, Université Henry Poincaré, Faculté des Sciences et Techniques, BP 70239, 54506 Vandoeuvres, Les Nancy Cedex,<country>France</country></nlm:aff></affiliation></author><author><name sortKey="Lecomte, Claude" sort="Lecomte, Claude" uniqKey="Lecomte C" first="Claude" last="Lecomte">Claude Lecomte</name><affiliation><nlm:aff id="b">CRM 2,CNRS-UPRESA 7036, Université Henry Poincaré, Faculté des Sciences et Techniques, BP 70239, 54506 Vandoeuvres, Les Nancy Cedex,<country>France</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="2012">2012</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>In the title compound, [Co(C<sub>8</sub>H<sub>4</sub>O<sub>4</sub>)(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>]·H<sub>2</sub>O, the <italic>cisoid</italic> angles are in the range 85.59 (5)–93.56 (5)°, while two equal <italic>transoid</italic> angles deviate significantly from the ideal linear angle, the third being almost linear. One carboxylate group is almost coplanar [1.23 (13)°] with the plane of its parent aromatic ring, although it has one O-atom donor involved in one coordination and one hydrogen bond as acceptor. The other carboxylate group does not coordinate and is rotated out of this plane with a torsional twist of 17.27 (20)°. The coordination neutral entity, based on aqua ligands and two cyclic co-ligands seems, at first sight, monomeric. Strongly tight, <italic>via</italic> one intramolecular hydrogen bond between aqua and carboxylate O atoms, it brings out a quasi-planar six-membered ring around the Co<sup>II</sup> atom, turning the CoN<sub>3</sub>O<sub>3</sub> coordination octahedron into a new building block. The rigidity of this feature associated with several hydrogen-bonded arrays yields an extended structure. In the resulting supramolecular packing, a binuclear hydrated Co<sup>II</sup> assembly, built up from triple strands driven by different heterosynthons, embodies the synergy of coordination, covalent and hydrogen bonds.</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><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="iso-abbrev">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">22589841</article-id><article-id pub-id-type="pmc">3343867</article-id><article-id pub-id-type="publisher-id">ds2181</article-id><article-id pub-id-type="doi">10.1107/S1600536812011993</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536812011993</article-id><article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject></subj-group></article-categories><title-group><article-title>Intra- and supramolecular interactions in <italic>cis</italic>,<italic>mer</italic>-diaquatris(1<italic>H</italic>-imidazole-κ<italic>N</italic><sup>3</sup>)(terephthalato-κ<italic>O</italic>)cobalt(II) monohydrate</article-title><alt-title><italic>[Co(C<sub>8</sub>H<sub>4</sub>O<sub>4</sub>)(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>]·H<sub>2</sub>O</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Benkanoun</surname><given-names>Aouaouche</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Balegroune</surname><given-names>Fadila</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Guehria-Laïdoudi</surname><given-names>Achoura</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>Dahaoui</surname><given-names>Slimane</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Lecomte</surname><given-names>Claude</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><aff id="a"><label>a</label>Laboratoire de Cristallographie-Thermodynamique, Faculté de Chimie, U.S.T.H.B., BP 32 El-Alia, Bab-Ezzouar 16111, Alger,<country>Algeria</country></aff><aff id="b"><label>b</label>CRM 2,CNRS-UPRESA 7036, Université Henry Poincaré, Faculté des Sciences et Techniques, BP 70239, 54506 Vandoeuvres, Les Nancy Cedex,<country>France</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>guehria_laidoudi@yahoo.fr</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>4</month><year>2012</year></pub-date><pub-date pub-type="epub"><day>24</day><month>3</month><year>2012</year></pub-date><pub-date pub-type="pmc-release"><day>24</day><month>3</month><year>2012</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>68</volume><issue>Pt 4</issue><issue-id pub-id-type="publisher-id">e120400</issue-id><fpage>m480</fpage><lpage>m481</lpage><history><date date-type="received"><day>28</day><month>2</month><year>2012</year></date><date date-type="accepted"><day>20</day><month>3</month><year>2012</year></date></history><permissions><copyright-statement>© Benkanoun et al. 2012</copyright-statement><copyright-year>2012</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/S1600536812011993">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>In the title compound, [Co(C<sub>8</sub>H<sub>4</sub>O<sub>4</sub>)(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>]·H<sub>2</sub>O, the <italic>cisoid</italic> angles are in the range 85.59 (5)–93.56 (5)°, while two equal <italic>transoid</italic> angles deviate significantly from the ideal linear angle, the third being almost linear. One carboxylate group is almost coplanar [1.23 (13)°] with the plane of its parent aromatic ring, although it has one O-atom donor involved in one coordination and one hydrogen bond as acceptor. The other carboxylate group does not coordinate and is rotated out of this plane with a torsional twist of 17.27 (20)°. The coordination neutral entity, based on aqua ligands and two cyclic co-ligands seems, at first sight, monomeric. Strongly tight, <italic>via</italic> one intramolecular hydrogen bond between aqua and carboxylate O atoms, it brings out a quasi-planar six-membered ring around the Co<sup>II</sup> atom, turning the CoN<sub>3</sub>O<sub>3</sub> coordination octahedron into a new building block. The rigidity of this feature associated with several hydrogen-bonded arrays yields an extended structure. In the resulting supramolecular packing, a binuclear hydrated Co<sup>II</sup> assembly, built up from triple strands driven by different heterosynthons, embodies the synergy of coordination, covalent and hydrogen bonds.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature
</title><p>For general background to important structural features inducing some interesting properties, see: Chen <italic>et al.</italic> (1996<xref ref-type="bibr" rid="bb2"> ▶</xref>); Yang <italic>et al.</italic> (2002<xref ref-type="bibr" rid="bb13"> ▶</xref>); Ye & Chen (2003<xref ref-type="bibr" rid="bb14"> ▶</xref>); Xie <italic>et al.</italic> (2009<xref ref-type="bibr" rid="bb12"> ▶</xref>); Baca <italic>et al.</italic> (2003<xref ref-type="bibr" rid="bb1"> ▶</xref>). For related compounds or structures, see: Niu <italic>et al.</italic> (2004<xref ref-type="bibr" rid="bb8"> ▶</xref>); Tong <italic>et al.</italic> (2002<xref ref-type="bibr" rid="bb11"> ▶</xref>); Liu <italic>et al.</italic> (2001<xref ref-type="bibr" rid="bb6"> ▶</xref>, 2003<xref ref-type="bibr" rid="bb7"> ▶</xref>); Zeng <italic>et al.</italic> (1997<xref ref-type="bibr" rid="bb15"> ▶</xref>).<chem-struct id="scheme1"><graphic xlink:href="e-68-0m480-scheme1.jpg" position="float"></graphic></chem-struct></p></sec><sec 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>[Co(C<sub>8</sub>H<sub>4</sub>O<sub>4</sub>)(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>]·H<sub>2</sub>O</p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 481.34</p></list-item><list-item><p>Monoclinic, <inline-formula><inline-graphic xlink:href="e-68-0m480-efi20.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 7.65363 (8) Å</p></list-item><list-item><p><italic>b</italic> = 10.45169 (13) Å</p></list-item><list-item><p><italic>c</italic> = 24.7538 (3) Å</p></list-item><list-item><p>β = 90.227 (1)°</p></list-item><list-item><p><italic>V</italic> = 1980.12 (4) Å<sup>3</sup></p></list-item><list-item><p><italic>Z</italic> = 4</p></list-item><list-item><p>Mo <italic>K</italic>α radiation</p></list-item><list-item><p>μ = 0.92 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 291 K</p></list-item><list-item><p>0.21 × 0.14 × 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>Oxford Diffraction Xcalibur diffractometer</p></list-item><list-item><p>Absorption correction: analytical [<italic>CrysAlis RED</italic> (Oxford Diffraction, 2009<xref ref-type="bibr" rid="bb9"> ▶</xref>), using a multi-faceted crystal model based on expressions derived by Clark & Reid (1995<xref ref-type="bibr" rid="bb3"> ▶</xref>)] <italic>T</italic><sub>min</sub> = 0.871, <italic>T</italic><sub>max</sub> = 0.935</p></list-item><list-item><p>86135 measured reflections</p></list-item><list-item><p>4760 independent reflections</p></list-item><list-item><p>4153 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.066</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>)] = 0.029</p></list-item><list-item><p><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.071</p></list-item><list-item><p><italic>S</italic> = 1.08</p></list-item><list-item><p>4760 reflections</p></list-item><list-item><p>316 parameters</p></list-item><list-item><p>H atoms treated by a mixture of independent and constrained refinement</p></list-item><list-item><p>Δρ<sub>max</sub> = 0.40 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −0.33 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e1012"><title></title><p>Data collection: <italic>CrysAlis CCD</italic> (Oxford Diffraction, 2009<xref ref-type="bibr" rid="bb9"> ▶</xref>); cell refinement: <italic>CrysAlis RED</italic> (Oxford Diffraction, 2009<xref ref-type="bibr" rid="bb9"> ▶</xref>); data reduction: <italic>CrysAlis RED</italic>; program(s) used to solve structure: <italic>SHELXS97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb10"> ▶</xref>); program(s) used to refine structure: <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb10"> ▶</xref>); molecular graphics: <italic>ORTEP-3 for Windows</italic> (Farrugia, 1997<xref ref-type="bibr" rid="bb4"> ▶</xref>); software used to prepare material for publication: <italic>WinGX</italic> (Farrugia, 1999<xref ref-type="bibr" rid="bb5"> ▶</xref>).</p></sec></sec><sec sec-type="supplementary-material"><title>Supplementary Material</title><supplementary-material content-type="local-data" xlink:href="e-68-0m480-sup1.cif" position="float" xlink:type="simple"><p>Crystal structure: contains datablock(s) global, I. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536812011993/ds2181sup1.cif">10.1107/S1600536812011993/ds2181sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-68-0m480-sup1.cif" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material content-type="local-data" xlink:href="e-68-0m480-Isup2.hkl" position="float" xlink:type="simple"><p>Structure factors: contains datablock(s) I. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536812011993/ds2181Isup2.hkl">10.1107/S1600536812011993/ds2181Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-68-0m480-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?ds2181&file=ds2181sup0.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?ds2181sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?ds2181&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?ds2181">DS2181</ext-link>).</p></fn></fn-group><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>Comment </title><p>This Cobalt-based compound, is the first isomer evidenced, with two aqua ligands
<italic>cis</italic> and three N-coordinated imidazole ligands meridional, relative to
the Co<sup>II</sup> centre (Fig.1). Although it is built up from monomeric entity, it
exhibits a packing with a relatively interesting metal-metal separation. As
shown in Table 1, the Co-Ocarboxylate and the average Co—Ow distances are
very closed and are comparable to those observed in related compounds (Niu
<italic>et al.</italic>, 2004; Tong <italic>et al.</italic>, 2002). The three
independent
imidazole groups, and the single terephthalate dianion, both unidentate,
participate respectively as donor and acceptor, in strong to moderate hydrogen
bonds, and allow the recognition of supramolecular dimensionality (Table 2).
The backbone of the architecture is the helical hydrogen-bonded ladder running
along <italic>b</italic> axis, composed of alternating <italic>R</italic><sup>4</sup><sub>4</sub>(10) and
<italic>R</italic><sup>3</sup><sub>3</sub>(8) heterosynthons (Fig.2), which are developed in turn, in
bicyclic sheets, both of them containing a six-membered ring, and connected to
imidazole ligands <italic>via</italic> secondary N atom. The former is associated with a
crossed <italic>R</italic><sup>2</sup><sub>2</sub>(6) and involves one bifurcated intermolecular H-bond.
The latter shares a common Co—<italic>O</italic>(aqua) bond with a cycle formed of two
coordination and three covalent bondings, beside one intramolecular H-bond
(Table 2). The resulting quasi-planar six-membered ring, is responsible of
environment's rigidity around the metal centre and changes the coordination
octahedron in a new building block. The three imidazoles participate as donor
with oxygen atom of adjacent carboxylates, and they bring about polymeric
chain which mimics the carboxylate-histidine-zinc triad systems (Chen <italic>et
al.</italic>, 1996; Yang <italic>et al.</italic>, 2002; Ye <italic>et al.</italic>,
2003; Xie <italic>et
al.</italic>, 2009). As seen in Fig.2 and Fig.3, all these overlapping
subnetworks
lead to the formation of cross-linked supramolecular layers where additional
single H-bonds provided by secondary N atom of the imidazoles in one hand, and
the spacer of the dicarboxylate on other hand, achieve a well organized
three-dimensional packing. Within this three-dimensional framework, the
binuclear Co<sup>II</sup> assembly showing the shortest and probably interesting (Baca
<italic>et al.</italic>, 2003) separation metal-metal of 7.6536 (1) Å is built
up from
triple strand driven by <italic>R</italic><sup>3</sup><sub>3</sub>(14), <italic>R</italic><sup>4</sup><sub>4</sub>(16) and
<italic>R</italic><sup>5</sup><sub>5</sub>(18) heterosynthons (Fig.4). A comparison with the two chemically
similar Co<sup>II</sup> compounds [Co(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>4</sub>(H<sub>2</sub>O)<sub>2</sub>](C<sub>8</sub>H<sub>4</sub>0<sub>4</sub>), and
[Co(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)](C<sub>8</sub>H<sub>4</sub>0<sub>4</sub>).4H<sub>2</sub>O (Tong <italic>et al.</italic>, 2002), as
well as
their isostructural compounds obtained with Mn(II) (Liu <italic>et al.</italic>,
2001;2003) and Cu(II) (Zeng <italic>et al.</italic>, 1997),
reveals that their building
blocks are mononuclear, and the terephthalate dianion doesn't get involved in
coordination. With this study, we may confirm that in this structure, a
competition takes place between terephthalate and water and it is probably the
presence of both coordinated and uncoordinated water molecules, which builts a
new building block, by enhancing the dicarboxylato ligand ability to get
involved in coordination sphere.</p></sec><sec id="experimental"><title>Experimental </title><p>A mixture of CoCl<sub>2</sub>,6H<sub>2</sub>O (0.24 g, 1 mmol), terephthalic acid (0.17 g,1 mmol),
imidazole (0.14 g, 2 mmol) NaOH (0.08 g, 2 mmol) and water (15 ml) was stirred
for 30 min at room temperature, then transferred in a 25 ml Teflon-lined
stainless steel reactor, then sealed and heated at 120°C for 72 h. Upon
cooling to room temperature, light-pink crystals of title compound suitable for
X-ray crystallographic analysis were obtained.</p></sec><sec id="refinement"><title>Refinement </title><p>H atoms attached to C atoms were positioned at calculated positions and were
treated as riding on the parent atoms, with C—H=0.95 Å and
<italic>U</italic><sub>iso</sub>(H)=1.2Ueq(C). Water hydrogen atoms and H atoms bonded to N atoms
were located in a difference map and refined isotropically.</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>: The molecular structure of the title compound with displacement ellipsoids drawn at the 50% probability level.</p></caption><graphic xlink:href="e-68-0m480-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>: Helical hydrogen-bonded ladder composed of R33(8) and R44(10). Symmetry codes: i: x + 1,y,z; ii: x - 1,y,z; v: -x + 1,-y + 1,-z + 1; vii: -x + 3/2,y - 1/2,-z + 3/2; viii: x - 1/2,-y - 1/2,-z - 1/2; ix: -x + 3/2,y + 1/2,-z + 3/2; x: -x + 1/2,y - 1/2,-z + 3/2 xi: -x + 1/2,y + 1/2,-z + 3/2, xii: x + 1, y + 1,z; xiii: x,y + 1,z; xiv: -x + 5/2,y + 1/2,-z + 3/2, xv: x - 1/2,-y + 1/2,z - 1/2</p></caption><graphic xlink:href="e-68-0m480-fig2"></graphic></fig><fig id="Fap3"><label>Fig. 3.</label><caption><p>: Packing diagram viewed along [100] showing hydrogen bonds and ladder's layers.</p></caption><graphic xlink:href="e-68-0m480-fig3"></graphic></fig><fig id="Fap4"><label>Fig. 4.</label><caption><p>: Binuclear CoII assembly with triple strand. Symmetry codes: ii: x - 1,y,z; iii: -x,-y + 1,-z + 1; iv: -x,-y,-z + 1; x: -x + 1/2,y - 1/2,-z + 3/2</p></caption><graphic xlink:href="e-68-0m480-fig4"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e446"><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">[Co(C<sub>8</sub>H<sub>4</sub>O<sub>4</sub>)(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>]·H<sub>2</sub>O</td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 996</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 481.34</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 1.615 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">Monoclinic, <italic>P</italic>2<sub>1</sub>/<italic>n</italic></td><td rowspan="1" colspan="1">Mo <italic>K</italic>α radiation, λ = 0.71073 Å</td></tr><tr><td rowspan="1" colspan="1">Hall symbol: -P 2yn</td><td rowspan="1" colspan="1">Cell parameters from 35056 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>a</italic> = 7.65363 (8) Å</td><td rowspan="1" colspan="1">θ = 3.3–32.9°</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 10.45169 (13) Å</td><td rowspan="1" colspan="1">µ = 0.92 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 24.7538 (3) Å</td><td rowspan="1" colspan="1"><italic>T</italic> = 291 K</td></tr><tr><td rowspan="1" colspan="1">β = 90.227 (1)°</td><td rowspan="1" colspan="1">Prism, pink</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 1980.12 (4) Å<sup>3</sup></td><td rowspan="1" colspan="1">0.21 × 0.14 × 0.08 mm</td></tr><tr><td rowspan="1" colspan="1"><italic>Z</italic> = 4</td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e596"><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">Oxford Diffraction Xcalibur diffractometer</td><td rowspan="1" colspan="1">4760 independent reflections</td></tr><tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td><td rowspan="1" colspan="1">4153 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</td></tr><tr><td rowspan="1" colspan="1">Graphite monochromator</td><td rowspan="1" colspan="1"><italic>R</italic><sub>int</sub> = 0.066</td></tr><tr><td rowspan="1" colspan="1">Detector resolution: 10.4508 pixels mm<sup>-1</sup></td><td rowspan="1" colspan="1">θ<sub>max</sub> = 28.0°, θ<sub>min</sub> = 3.4°</td></tr><tr><td rowspan="1" colspan="1">wσcans</td><td rowspan="1" colspan="1"><italic>h</italic> = −10→10</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: analytical [<italic>CrysAlis RED</italic> (Oxford Diffraction, 2009), using a multi-faceted crystal
model based on expressions derived by Clark & Reid (1995)]</td><td rowspan="1" colspan="1"><italic>k</italic> = −13→13</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.871, <italic>T</italic><sub>max</sub> = 0.935</td><td rowspan="1" colspan="1"><italic>l</italic> = −32→32</td></tr><tr><td rowspan="1" colspan="1">86135 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="d1e717"><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>)] = 0.029</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>) = 0.071</td><td rowspan="1" colspan="1">H atoms treated by a mixture of independent and constrained refinement</td></tr><tr><td rowspan="1" colspan="1"><italic>S</italic> = 1.08</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.0265<italic>P</italic>)<sup>2</sup> + 1.5429<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">4760 reflections</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> = 0.003</td></tr><tr><td rowspan="1" colspan="1">316 parameters</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 0.40 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> = −0.33 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="d1e874"><table rules="all" frame="box" style="table-layout:fixed"><tr><td rowspan="1" colspan="1">Experimental. Absorption correction: CrysAlis RED, Oxford Diffraction (2009)
Analytical numerical absorption correction using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995).</td></tr><tr><td rowspan="1" colspan="1">Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.</td></tr><tr><td rowspan="1" colspan="1">Refinement. <italic>CrysAlis RED</italic>, Oxford Diffraction Ltd 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="d1e982"><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">Co</td><td rowspan="1" colspan="1">0.44254 (2)</td><td rowspan="1" colspan="1">0.144772 (19)</td><td rowspan="1" colspan="1">0.652633 (8)</td><td rowspan="1" colspan="1">0.00874 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1W</td><td rowspan="1" colspan="1">0.52240 (15)</td><td rowspan="1" colspan="1">0.33528 (11)</td><td rowspan="1" colspan="1">0.67705 (4)</td><td rowspan="1" colspan="1">0.0123 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O2W</td><td rowspan="1" colspan="1">0.60355 (16)</td><td rowspan="1" colspan="1">0.07515 (12)</td><td rowspan="1" colspan="1">0.71527 (5)</td><td rowspan="1" colspan="1">0.0147 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3W</td><td rowspan="1" colspan="1">0.66608 (15)</td><td rowspan="1" colspan="1">0.36561 (12)</td><td rowspan="1" colspan="1">0.78325 (5)</td><td rowspan="1" colspan="1">0.0149 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.29257 (14)</td><td rowspan="1" colspan="1">0.22971 (10)</td><td rowspan="1" colspan="1">0.58868 (4)</td><td rowspan="1" colspan="1">0.0115 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.31457 (15)</td><td rowspan="1" colspan="1">0.43979 (11)</td><td rowspan="1" colspan="1">0.60544 (4)</td><td rowspan="1" colspan="1">0.0165 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.05014 (14)</td><td rowspan="1" colspan="1">0.36582 (10)</td><td rowspan="1" colspan="1">0.32226 (4)</td><td rowspan="1" colspan="1">0.0130 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.16128 (14)</td><td rowspan="1" colspan="1">0.56111 (11)</td><td rowspan="1" colspan="1">0.33113 (4)</td><td rowspan="1" colspan="1">0.0134 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.28701 (19)</td><td rowspan="1" colspan="1">0.34725 (15)</td><td rowspan="1" colspan="1">0.57476 (6)</td><td rowspan="1" colspan="1">0.0116 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.24336 (19)</td><td rowspan="1" colspan="1">0.37422 (15)</td><td rowspan="1" colspan="1">0.51627 (6)</td><td rowspan="1" colspan="1">0.0115 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.21121 (19)</td><td rowspan="1" colspan="1">0.27458 (15)</td><td rowspan="1" colspan="1">0.48037 (6)</td><td rowspan="1" colspan="1">0.0115 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3</td><td rowspan="1" colspan="1">0.2188</td><td rowspan="1" colspan="1">0.1885</td><td rowspan="1" colspan="1">0.4925</td><td rowspan="1" colspan="1">0.014*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.16812 (19)</td><td rowspan="1" colspan="1">0.30000 (15)</td><td rowspan="1" colspan="1">0.42695 (6)</td><td rowspan="1" colspan="1">0.0117 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4</td><td rowspan="1" colspan="1">0.1412</td><td rowspan="1" colspan="1">0.2315</td><td rowspan="1" colspan="1">0.4031</td><td rowspan="1" colspan="1">0.014*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.16416 (19)</td><td rowspan="1" colspan="1">0.42578 (15)</td><td rowspan="1" colspan="1">0.40819 (6)</td><td rowspan="1" colspan="1">0.0106 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.2013 (2)</td><td rowspan="1" colspan="1">0.52539 (15)</td><td rowspan="1" colspan="1">0.44372 (6)</td><td rowspan="1" colspan="1">0.0154 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6</td><td rowspan="1" colspan="1">0.2019</td><td rowspan="1" colspan="1">0.6111</td><td rowspan="1" colspan="1">0.4310</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">0.2375 (2)</td><td rowspan="1" colspan="1">0.49999 (16)</td><td rowspan="1" colspan="1">0.49776 (6)</td><td rowspan="1" colspan="1">0.0160 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H7</td><td rowspan="1" colspan="1">0.2584</td><td rowspan="1" colspan="1">0.5686</td><td rowspan="1" colspan="1">0.5221</td><td rowspan="1" colspan="1">0.019*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.12281 (19)</td><td rowspan="1" colspan="1">0.45417 (14)</td><td rowspan="1" colspan="1">0.34977 (6)</td><td rowspan="1" colspan="1">0.0101 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.66337 (16)</td><td rowspan="1" colspan="1">0.13362 (12)</td><td rowspan="1" colspan="1">0.60043 (5)</td><td rowspan="1" colspan="1">0.0113 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.93656 (18)</td><td rowspan="1" colspan="1">0.13617 (13)</td><td rowspan="1" colspan="1">0.57266 (6)</td><td rowspan="1" colspan="1">0.0143 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.8290 (2)</td><td rowspan="1" colspan="1">0.13727 (15)</td><td rowspan="1" colspan="1">0.61550 (6)</td><td rowspan="1" colspan="1">0.0128 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H9</td><td rowspan="1" colspan="1">0.8674</td><td rowspan="1" colspan="1">0.1403</td><td rowspan="1" colspan="1">0.6520</td><td rowspan="1" colspan="1">0.015*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.8336 (2)</td><td rowspan="1" colspan="1">0.13227 (16)</td><td rowspan="1" colspan="1">0.52700 (6)</td><td rowspan="1" colspan="1">0.0155 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H10</td><td rowspan="1" colspan="1">0.8722</td><td rowspan="1" colspan="1">0.1310</td><td rowspan="1" colspan="1">0.4906</td><td rowspan="1" colspan="1">0.019*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.6653 (2)</td><td rowspan="1" colspan="1">0.13062 (15)</td><td rowspan="1" colspan="1">0.54460 (6)</td><td rowspan="1" colspan="1">0.0143 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H11</td><td rowspan="1" colspan="1">0.5647</td><td rowspan="1" colspan="1">0.1278</td><td rowspan="1" colspan="1">0.5220</td><td rowspan="1" colspan="1">0.017*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N3</td><td rowspan="1" colspan="1">0.23535 (16)</td><td rowspan="1" colspan="1">0.16873 (12)</td><td rowspan="1" colspan="1">0.70755 (5)</td><td rowspan="1" colspan="1">0.0115 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N4</td><td rowspan="1" colspan="1">−0.00080 (18)</td><td rowspan="1" colspan="1">0.25190 (14)</td><td rowspan="1" colspan="1">0.74341 (5)</td><td rowspan="1" colspan="1">0.0145 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.1779 (2)</td><td rowspan="1" colspan="1">0.09015 (16)</td><td rowspan="1" colspan="1">0.74877 (6)</td><td rowspan="1" colspan="1">0.0146 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H12</td><td rowspan="1" colspan="1">0.2327</td><td rowspan="1" colspan="1">0.0129</td><td rowspan="1" colspan="1">0.7599</td><td rowspan="1" colspan="1">0.017*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C13</td><td rowspan="1" colspan="1">0.0312 (2)</td><td rowspan="1" colspan="1">0.14045 (16)</td><td rowspan="1" colspan="1">0.77079 (6)</td><td rowspan="1" colspan="1">0.0152 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H13</td><td rowspan="1" colspan="1">−0.0359</td><td rowspan="1" colspan="1">0.1054</td><td rowspan="1" colspan="1">0.7994</td><td rowspan="1" colspan="1">0.018*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C14</td><td rowspan="1" colspan="1">0.12406 (19)</td><td rowspan="1" colspan="1">0.26542 (15)</td><td rowspan="1" colspan="1">0.70594 (6)</td><td rowspan="1" colspan="1">0.0127 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H14</td><td rowspan="1" colspan="1">0.1315</td><td rowspan="1" colspan="1">0.3352</td><td rowspan="1" colspan="1">0.6815</td><td rowspan="1" colspan="1">0.015*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N5</td><td rowspan="1" colspan="1">0.36196 (16)</td><td rowspan="1" colspan="1">−0.04089 (12)</td><td rowspan="1" colspan="1">0.62981 (5)</td><td rowspan="1" colspan="1">0.0120 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N6</td><td rowspan="1" colspan="1">0.23014 (18)</td><td rowspan="1" colspan="1">−0.22776 (14)</td><td rowspan="1" colspan="1">0.63208 (6)</td><td rowspan="1" colspan="1">0.0157 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C15</td><td rowspan="1" colspan="1">0.4649 (2)</td><td rowspan="1" colspan="1">−0.13139 (15)</td><td rowspan="1" colspan="1">0.60470 (6)</td><td rowspan="1" colspan="1">0.0141 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H15</td><td rowspan="1" colspan="1">0.5754</td><td rowspan="1" colspan="1">−0.1150</td><td rowspan="1" colspan="1">0.5888</td><td rowspan="1" colspan="1">0.017*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C16</td><td rowspan="1" colspan="1">0.3850 (2)</td><td rowspan="1" colspan="1">−0.24738 (16)</td><td rowspan="1" colspan="1">0.60607 (6)</td><td rowspan="1" colspan="1">0.0159 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H16</td><td rowspan="1" colspan="1">0.4278</td><td rowspan="1" colspan="1">−0.3258</td><td rowspan="1" colspan="1">0.5919</td><td rowspan="1" colspan="1">0.019*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C17</td><td rowspan="1" colspan="1">0.2212 (2)</td><td rowspan="1" colspan="1">−0.10428 (16)</td><td rowspan="1" colspan="1">0.64582 (6)</td><td rowspan="1" colspan="1">0.0147 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H17</td><td rowspan="1" colspan="1">0.1262</td><td rowspan="1" colspan="1">−0.0667</td><td rowspan="1" colspan="1">0.6647</td><td rowspan="1" colspan="1">0.018*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2N</td><td rowspan="1" colspan="1">1.048 (3)</td><td rowspan="1" colspan="1">0.147 (2)</td><td rowspan="1" colspan="1">0.5743 (9)</td><td rowspan="1" colspan="1">0.030 (6)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4N</td><td rowspan="1" colspan="1">−0.088 (3)</td><td rowspan="1" colspan="1">0.301 (2)</td><td rowspan="1" colspan="1">0.7480 (8)</td><td rowspan="1" colspan="1">0.022 (5)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6N</td><td rowspan="1" colspan="1">0.156 (3)</td><td rowspan="1" colspan="1">−0.283 (2)</td><td rowspan="1" colspan="1">0.6416 (9)</td><td rowspan="1" colspan="1">0.026 (6)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1W</td><td rowspan="1" colspan="1">0.454 (3)</td><td rowspan="1" colspan="1">0.381 (3)</td><td rowspan="1" colspan="1">0.6584 (10)</td><td rowspan="1" colspan="1">0.043 (7)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2W</td><td rowspan="1" colspan="1">0.623 (3)</td><td rowspan="1" colspan="1">0.360 (2)</td><td rowspan="1" colspan="1">0.6673 (9)</td><td rowspan="1" colspan="1">0.034 (6)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3W</td><td rowspan="1" colspan="1">0.576 (3)</td><td rowspan="1" colspan="1">0.085 (2)</td><td rowspan="1" colspan="1">0.7469 (10)</td><td rowspan="1" colspan="1">0.036 (7)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4W</td><td rowspan="1" colspan="1">0.670 (3)</td><td rowspan="1" colspan="1">0.014 (2)</td><td rowspan="1" colspan="1">0.7123 (9)</td><td rowspan="1" colspan="1">0.029 (6)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H5W</td><td rowspan="1" colspan="1">0.610 (3)</td><td rowspan="1" colspan="1">0.365 (2)</td><td rowspan="1" colspan="1">0.7556 (9)</td><td rowspan="1" colspan="1">0.025 (6)*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6W</td><td rowspan="1" colspan="1">0.639 (3)</td><td rowspan="1" colspan="1">0.301 (2)</td><td rowspan="1" colspan="1">0.7995 (9)</td><td rowspan="1" colspan="1">0.031 (6)*</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="d1e1682"><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">Co</td><td rowspan="1" colspan="1">0.00883 (10)</td><td rowspan="1" colspan="1">0.00915 (11)</td><td rowspan="1" colspan="1">0.00823 (10)</td><td rowspan="1" colspan="1">−0.00041 (7)</td><td rowspan="1" colspan="1">0.00022 (7)</td><td rowspan="1" colspan="1">0.00042 (7)</td></tr><tr><td rowspan="1" colspan="1">O1W</td><td rowspan="1" colspan="1">0.0120 (5)</td><td rowspan="1" colspan="1">0.0125 (6)</td><td rowspan="1" colspan="1">0.0125 (5)</td><td rowspan="1" colspan="1">−0.0014 (4)</td><td rowspan="1" colspan="1">−0.0014 (4)</td><td rowspan="1" colspan="1">0.0007 (4)</td></tr><tr><td rowspan="1" colspan="1">O2W</td><td rowspan="1" colspan="1">0.0183 (6)</td><td rowspan="1" colspan="1">0.0166 (6)</td><td rowspan="1" colspan="1">0.0093 (5)</td><td rowspan="1" colspan="1">0.0060 (5)</td><td rowspan="1" colspan="1">−0.0001 (4)</td><td rowspan="1" colspan="1">0.0001 (4)</td></tr><tr><td rowspan="1" colspan="1">O3W</td><td rowspan="1" colspan="1">0.0167 (6)</td><td rowspan="1" colspan="1">0.0158 (6)</td><td rowspan="1" colspan="1">0.0120 (5)</td><td rowspan="1" colspan="1">−0.0031 (5)</td><td rowspan="1" colspan="1">−0.0020 (5)</td><td rowspan="1" colspan="1">0.0025 (5)</td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.0127 (5)</td><td rowspan="1" colspan="1">0.0111 (5)</td><td rowspan="1" colspan="1">0.0107 (5)</td><td rowspan="1" colspan="1">−0.0006 (4)</td><td rowspan="1" colspan="1">−0.0015 (4)</td><td rowspan="1" colspan="1">0.0024 (4)</td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.0244 (6)</td><td rowspan="1" colspan="1">0.0126 (5)</td><td rowspan="1" colspan="1">0.0125 (5)</td><td rowspan="1" colspan="1">−0.0002 (5)</td><td rowspan="1" colspan="1">−0.0050 (5)</td><td rowspan="1" colspan="1">−0.0009 (4)</td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.0158 (5)</td><td rowspan="1" colspan="1">0.0130 (5)</td><td rowspan="1" colspan="1">0.0101 (5)</td><td rowspan="1" colspan="1">−0.0024 (4)</td><td rowspan="1" colspan="1">−0.0015 (4)</td><td rowspan="1" colspan="1">−0.0003 (4)</td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.0146 (5)</td><td rowspan="1" colspan="1">0.0124 (5)</td><td rowspan="1" colspan="1">0.0134 (5)</td><td rowspan="1" colspan="1">−0.0022 (4)</td><td rowspan="1" colspan="1">−0.0017 (4)</td><td rowspan="1" colspan="1">0.0038 (4)</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.0094 (6)</td><td rowspan="1" colspan="1">0.0142 (7)</td><td rowspan="1" colspan="1">0.0113 (7)</td><td rowspan="1" colspan="1">−0.0001 (6)</td><td rowspan="1" colspan="1">0.0001 (5)</td><td rowspan="1" colspan="1">0.0019 (6)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.0114 (7)</td><td rowspan="1" colspan="1">0.0137 (7)</td><td rowspan="1" colspan="1">0.0093 (7)</td><td rowspan="1" colspan="1">0.0006 (6)</td><td rowspan="1" colspan="1">−0.0007 (5)</td><td rowspan="1" colspan="1">0.0011 (6)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.0116 (7)</td><td rowspan="1" colspan="1">0.0103 (7)</td><td rowspan="1" colspan="1">0.0127 (7)</td><td rowspan="1" colspan="1">0.0001 (5)</td><td rowspan="1" colspan="1">−0.0008 (6)</td><td rowspan="1" colspan="1">0.0022 (6)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.0113 (7)</td><td rowspan="1" colspan="1">0.0116 (7)</td><td rowspan="1" colspan="1">0.0121 (7)</td><td rowspan="1" colspan="1">0.0003 (6)</td><td rowspan="1" colspan="1">0.0005 (5)</td><td rowspan="1" colspan="1">−0.0013 (6)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.0095 (6)</td><td rowspan="1" colspan="1">0.0125 (7)</td><td rowspan="1" colspan="1">0.0098 (7)</td><td rowspan="1" colspan="1">−0.0001 (5)</td><td rowspan="1" colspan="1">0.0000 (5)</td><td rowspan="1" colspan="1">0.0006 (6)</td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.0218 (8)</td><td rowspan="1" colspan="1">0.0101 (7)</td><td rowspan="1" colspan="1">0.0141 (7)</td><td rowspan="1" colspan="1">−0.0013 (6)</td><td rowspan="1" colspan="1">−0.0020 (6)</td><td rowspan="1" colspan="1">0.0015 (6)</td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.0230 (8)</td><td rowspan="1" colspan="1">0.0117 (8)</td><td rowspan="1" colspan="1">0.0131 (7)</td><td rowspan="1" colspan="1">−0.0015 (6)</td><td rowspan="1" colspan="1">−0.0037 (6)</td><td rowspan="1" colspan="1">−0.0015 (6)</td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.0079 (6)</td><td rowspan="1" colspan="1">0.0130 (7)</td><td rowspan="1" colspan="1">0.0095 (7)</td><td rowspan="1" colspan="1">0.0012 (5)</td><td rowspan="1" colspan="1">0.0011 (5)</td><td rowspan="1" colspan="1">−0.0006 (6)</td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.0120 (6)</td><td rowspan="1" colspan="1">0.0118 (6)</td><td rowspan="1" colspan="1">0.0101 (6)</td><td rowspan="1" colspan="1">−0.0012 (5)</td><td rowspan="1" colspan="1">0.0007 (5)</td><td rowspan="1" colspan="1">−0.0010 (5)</td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.0108 (6)</td><td rowspan="1" colspan="1">0.0168 (7)</td><td rowspan="1" colspan="1">0.0153 (7)</td><td rowspan="1" colspan="1">−0.0009 (5)</td><td rowspan="1" colspan="1">0.0021 (5)</td><td rowspan="1" colspan="1">0.0002 (5)</td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.0120 (7)</td><td rowspan="1" colspan="1">0.0138 (7)</td><td rowspan="1" colspan="1">0.0126 (7)</td><td rowspan="1" colspan="1">−0.0012 (6)</td><td rowspan="1" colspan="1">0.0009 (6)</td><td rowspan="1" colspan="1">0.0000 (6)</td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.0157 (7)</td><td rowspan="1" colspan="1">0.0194 (8)</td><td rowspan="1" colspan="1">0.0114 (7)</td><td rowspan="1" colspan="1">−0.0020 (6)</td><td rowspan="1" colspan="1">0.0029 (6)</td><td rowspan="1" colspan="1">−0.0007 (6)</td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.0153 (7)</td><td rowspan="1" colspan="1">0.0173 (8)</td><td rowspan="1" colspan="1">0.0105 (7)</td><td rowspan="1" colspan="1">−0.0021 (6)</td><td rowspan="1" colspan="1">0.0004 (6)</td><td rowspan="1" colspan="1">0.0002 (6)</td></tr><tr><td rowspan="1" colspan="1">N3</td><td rowspan="1" colspan="1">0.0116 (6)</td><td rowspan="1" colspan="1">0.0126 (6)</td><td rowspan="1" colspan="1">0.0104 (6)</td><td rowspan="1" colspan="1">0.0004 (5)</td><td rowspan="1" colspan="1">0.0008 (5)</td><td rowspan="1" colspan="1">0.0002 (5)</td></tr><tr><td rowspan="1" colspan="1">N4</td><td rowspan="1" colspan="1">0.0121 (6)</td><td rowspan="1" colspan="1">0.0157 (7)</td><td rowspan="1" colspan="1">0.0158 (7)</td><td rowspan="1" colspan="1">0.0017 (5)</td><td rowspan="1" colspan="1">0.0021 (5)</td><td rowspan="1" colspan="1">−0.0027 (5)</td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.0169 (7)</td><td rowspan="1" colspan="1">0.0143 (8)</td><td rowspan="1" colspan="1">0.0124 (7)</td><td rowspan="1" colspan="1">0.0000 (6)</td><td rowspan="1" colspan="1">0.0009 (6)</td><td rowspan="1" colspan="1">0.0024 (6)</td></tr><tr><td rowspan="1" colspan="1">C13</td><td rowspan="1" colspan="1">0.0151 (7)</td><td rowspan="1" colspan="1">0.0182 (8)</td><td rowspan="1" colspan="1">0.0123 (7)</td><td rowspan="1" colspan="1">−0.0036 (6)</td><td rowspan="1" colspan="1">0.0023 (6)</td><td rowspan="1" colspan="1">0.0010 (6)</td></tr><tr><td rowspan="1" colspan="1">C14</td><td rowspan="1" colspan="1">0.0127 (7)</td><td rowspan="1" colspan="1">0.0118 (7)</td><td rowspan="1" colspan="1">0.0135 (7)</td><td rowspan="1" colspan="1">0.0002 (6)</td><td rowspan="1" colspan="1">−0.0009 (6)</td><td rowspan="1" colspan="1">−0.0001 (6)</td></tr><tr><td rowspan="1" colspan="1">N5</td><td rowspan="1" colspan="1">0.0121 (6)</td><td rowspan="1" colspan="1">0.0115 (6)</td><td rowspan="1" colspan="1">0.0124 (6)</td><td rowspan="1" colspan="1">−0.0016 (5)</td><td rowspan="1" colspan="1">0.0011 (5)</td><td rowspan="1" colspan="1">−0.0002 (5)</td></tr><tr><td rowspan="1" colspan="1">N6</td><td rowspan="1" colspan="1">0.0172 (7)</td><td rowspan="1" colspan="1">0.0139 (7)</td><td rowspan="1" colspan="1">0.0161 (7)</td><td rowspan="1" colspan="1">−0.0062 (6)</td><td rowspan="1" colspan="1">−0.0014 (5)</td><td rowspan="1" colspan="1">0.0019 (5)</td></tr><tr><td rowspan="1" colspan="1">C15</td><td rowspan="1" colspan="1">0.0156 (7)</td><td rowspan="1" colspan="1">0.0131 (7)</td><td rowspan="1" colspan="1">0.0135 (7)</td><td rowspan="1" colspan="1">−0.0001 (6)</td><td rowspan="1" colspan="1">0.0019 (6)</td><td rowspan="1" colspan="1">−0.0009 (6)</td></tr><tr><td rowspan="1" colspan="1">C16</td><td rowspan="1" colspan="1">0.0200 (8)</td><td rowspan="1" colspan="1">0.0130 (8)</td><td rowspan="1" colspan="1">0.0147 (7)</td><td rowspan="1" colspan="1">−0.0010 (6)</td><td rowspan="1" colspan="1">−0.0015 (6)</td><td rowspan="1" colspan="1">−0.0014 (6)</td></tr><tr><td rowspan="1" colspan="1">C17</td><td rowspan="1" colspan="1">0.0131 (7)</td><td rowspan="1" colspan="1">0.0158 (8)</td><td rowspan="1" colspan="1">0.0151 (7)</td><td rowspan="1" colspan="1">−0.0023 (6)</td><td rowspan="1" colspan="1">0.0008 (6)</td><td rowspan="1" colspan="1">−0.0004 (6)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, º)</title><table-wrap position="anchor" id="d1e2292"><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">Co—O2W</td><td rowspan="1" colspan="1">2.1064 (11)</td><td rowspan="1" colspan="1">N1—C9</td><td rowspan="1" colspan="1">1.3204 (19)</td></tr><tr><td rowspan="1" colspan="1">Co—N3</td><td rowspan="1" colspan="1">2.1076 (13)</td><td rowspan="1" colspan="1">N1—C11</td><td rowspan="1" colspan="1">1.3825 (19)</td></tr><tr><td rowspan="1" colspan="1">Co—N5</td><td rowspan="1" colspan="1">2.1124 (13)</td><td rowspan="1" colspan="1">N2—C9</td><td rowspan="1" colspan="1">1.345 (2)</td></tr><tr><td rowspan="1" colspan="1">Co—N1</td><td rowspan="1" colspan="1">2.1347 (13)</td><td rowspan="1" colspan="1">N2—C10</td><td rowspan="1" colspan="1">1.376 (2)</td></tr><tr><td rowspan="1" colspan="1">Co—O1</td><td rowspan="1" colspan="1">2.1442 (10)</td><td rowspan="1" colspan="1">N2—H2N</td><td rowspan="1" colspan="1">0.86 (2)</td></tr><tr><td rowspan="1" colspan="1">Co—O1W</td><td rowspan="1" colspan="1">2.1680 (11)</td><td rowspan="1" colspan="1">C9—H9</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">O1W—H1W</td><td rowspan="1" colspan="1">0.85 (3)</td><td rowspan="1" colspan="1">C10—C11</td><td rowspan="1" colspan="1">1.362 (2)</td></tr><tr><td rowspan="1" colspan="1">O1W—H2W</td><td rowspan="1" colspan="1">0.85 (3)</td><td rowspan="1" colspan="1">C10—H10</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">O2W—H3W</td><td rowspan="1" colspan="1">0.82 (3)</td><td rowspan="1" colspan="1">C11—H11</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">O2W—H4W</td><td rowspan="1" colspan="1">0.82 (2)</td><td rowspan="1" colspan="1">N3—C14</td><td rowspan="1" colspan="1">1.322 (2)</td></tr><tr><td rowspan="1" colspan="1">O3W—H5W</td><td rowspan="1" colspan="1">0.81 (2)</td><td rowspan="1" colspan="1">N3—C12</td><td rowspan="1" colspan="1">1.383 (2)</td></tr><tr><td rowspan="1" colspan="1">O3W—H6W</td><td rowspan="1" colspan="1">0.82 (3)</td><td rowspan="1" colspan="1">N4—C14</td><td rowspan="1" colspan="1">1.342 (2)</td></tr><tr><td rowspan="1" colspan="1">O1—C1</td><td rowspan="1" colspan="1">1.2765 (19)</td><td rowspan="1" colspan="1">N4—C13</td><td rowspan="1" colspan="1">1.369 (2)</td></tr><tr><td rowspan="1" colspan="1">O2—C1</td><td rowspan="1" colspan="1">1.2471 (19)</td><td rowspan="1" colspan="1">N4—H4N</td><td rowspan="1" colspan="1">0.85 (2)</td></tr><tr><td rowspan="1" colspan="1">O3—C8</td><td rowspan="1" colspan="1">1.2738 (18)</td><td rowspan="1" colspan="1">C12—C13</td><td rowspan="1" colspan="1">1.356 (2)</td></tr><tr><td rowspan="1" colspan="1">O4—C8</td><td rowspan="1" colspan="1">1.2450 (19)</td><td rowspan="1" colspan="1">C12—H12</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C1—C2</td><td rowspan="1" colspan="1">1.511 (2)</td><td rowspan="1" colspan="1">C13—H13</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C2—C3</td><td rowspan="1" colspan="1">1.390 (2)</td><td rowspan="1" colspan="1">C14—H14</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C2—C7</td><td rowspan="1" colspan="1">1.393 (2)</td><td rowspan="1" colspan="1">N5—C17</td><td rowspan="1" colspan="1">1.327 (2)</td></tr><tr><td rowspan="1" colspan="1">C3—C4</td><td rowspan="1" colspan="1">1.387 (2)</td><td rowspan="1" colspan="1">N5—C15</td><td rowspan="1" colspan="1">1.380 (2)</td></tr><tr><td rowspan="1" colspan="1">C3—H3</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">N6—C17</td><td rowspan="1" colspan="1">1.337 (2)</td></tr><tr><td rowspan="1" colspan="1">C4—C5</td><td rowspan="1" colspan="1">1.395 (2)</td><td rowspan="1" colspan="1">N6—C16</td><td rowspan="1" colspan="1">1.366 (2)</td></tr><tr><td rowspan="1" colspan="1">C4—H4</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">N6—H6N</td><td rowspan="1" colspan="1">0.84 (2)</td></tr><tr><td rowspan="1" colspan="1">C5—C6</td><td rowspan="1" colspan="1">1.391 (2)</td><td rowspan="1" colspan="1">C15—C16</td><td rowspan="1" colspan="1">1.358 (2)</td></tr><tr><td rowspan="1" colspan="1">C5—C8</td><td rowspan="1" colspan="1">1.509 (2)</td><td rowspan="1" colspan="1">C15—H15</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C6—C7</td><td rowspan="1" colspan="1">1.391 (2)</td><td rowspan="1" colspan="1">C16—H16</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C6—H6</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C17—H17</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C7—H7</td><td rowspan="1" colspan="1">0.9500</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">O2W—Co—N3</td><td rowspan="1" colspan="1">90.33 (5)</td><td rowspan="1" colspan="1">O3—C8—C5</td><td rowspan="1" colspan="1">117.34 (13)</td></tr><tr><td rowspan="1" colspan="1">O2W—Co—N5</td><td rowspan="1" colspan="1">92.80 (5)</td><td rowspan="1" colspan="1">C9—N1—C11</td><td rowspan="1" colspan="1">105.60 (13)</td></tr><tr><td rowspan="1" colspan="1">N3—Co—N5</td><td rowspan="1" colspan="1">93.56 (5)</td><td rowspan="1" colspan="1">C9—N1—Co</td><td rowspan="1" colspan="1">126.08 (10)</td></tr><tr><td rowspan="1" colspan="1">O2W—Co—N1</td><td rowspan="1" colspan="1">87.96 (5)</td><td rowspan="1" colspan="1">C11—N1—Co</td><td rowspan="1" colspan="1">128.17 (10)</td></tr><tr><td rowspan="1" colspan="1">N3—Co—N1</td><td rowspan="1" colspan="1">175.12 (5)</td><td rowspan="1" colspan="1">C9—N2—C10</td><td rowspan="1" colspan="1">107.31 (13)</td></tr><tr><td rowspan="1" colspan="1">N5—Co—N1</td><td rowspan="1" colspan="1">91.09 (5)</td><td rowspan="1" colspan="1">C9—N2—H2N</td><td rowspan="1" colspan="1">124.9 (15)</td></tr><tr><td rowspan="1" colspan="1">O2W—Co—O1</td><td rowspan="1" colspan="1">175.14 (5)</td><td rowspan="1" colspan="1">C10—N2—H2N</td><td rowspan="1" colspan="1">127.3 (15)</td></tr><tr><td rowspan="1" colspan="1">N3—Co—O1</td><td rowspan="1" colspan="1">91.44 (4)</td><td rowspan="1" colspan="1">N1—C9—N2</td><td rowspan="1" colspan="1">111.54 (14)</td></tr><tr><td rowspan="1" colspan="1">N5—Co—O1</td><td rowspan="1" colspan="1">91.60 (5)</td><td rowspan="1" colspan="1">N1—C9—H9</td><td rowspan="1" colspan="1">124.2</td></tr><tr><td rowspan="1" colspan="1">N1—Co—O1</td><td rowspan="1" colspan="1">89.91 (5)</td><td rowspan="1" colspan="1">N2—C9—H9</td><td rowspan="1" colspan="1">124.2</td></tr><tr><td rowspan="1" colspan="1">O2W—Co—O1W</td><td rowspan="1" colspan="1">87.05 (5)</td><td rowspan="1" colspan="1">C11—C10—N2</td><td rowspan="1" colspan="1">106.07 (14)</td></tr><tr><td rowspan="1" colspan="1">N3—Co—O1W</td><td rowspan="1" colspan="1">85.59 (5)</td><td rowspan="1" colspan="1">C11—C10—H10</td><td rowspan="1" colspan="1">127.0</td></tr><tr><td rowspan="1" colspan="1">N5—Co—O1W</td><td rowspan="1" colspan="1">179.13 (5)</td><td rowspan="1" colspan="1">N2—C10—H10</td><td rowspan="1" colspan="1">127.0</td></tr><tr><td rowspan="1" colspan="1">N1—Co—O1W</td><td rowspan="1" colspan="1">89.76 (5)</td><td rowspan="1" colspan="1">C10—C11—N1</td><td rowspan="1" colspan="1">109.48 (14)</td></tr><tr><td rowspan="1" colspan="1">O1—Co—O1W</td><td rowspan="1" colspan="1">88.57 (4)</td><td rowspan="1" colspan="1">C10—C11—H11</td><td rowspan="1" colspan="1">125.3</td></tr><tr><td rowspan="1" colspan="1">Co—O1W—H1W</td><td rowspan="1" colspan="1">101.0 (18)</td><td rowspan="1" colspan="1">N1—C11—H11</td><td rowspan="1" colspan="1">125.3</td></tr><tr><td rowspan="1" colspan="1">Co—O1W—H2W</td><td rowspan="1" colspan="1">117.2 (16)</td><td rowspan="1" colspan="1">C14—N3—C12</td><td rowspan="1" colspan="1">105.64 (13)</td></tr><tr><td rowspan="1" colspan="1">H1W—O1W—H2W</td><td rowspan="1" colspan="1">104 (2)</td><td rowspan="1" colspan="1">C14—N3—Co</td><td rowspan="1" colspan="1">123.89 (11)</td></tr><tr><td rowspan="1" colspan="1">Co—O2W—H3W</td><td rowspan="1" colspan="1">120.8 (17)</td><td rowspan="1" colspan="1">C12—N3—Co</td><td rowspan="1" colspan="1">130.35 (11)</td></tr><tr><td rowspan="1" colspan="1">Co—O2W—H4W</td><td rowspan="1" colspan="1">124.3 (16)</td><td rowspan="1" colspan="1">C14—N4—C13</td><td rowspan="1" colspan="1">107.78 (14)</td></tr><tr><td rowspan="1" colspan="1">H3W—O2W—H4W</td><td rowspan="1" colspan="1">110 (2)</td><td rowspan="1" colspan="1">C14—N4—H4N</td><td rowspan="1" colspan="1">126.4 (14)</td></tr><tr><td rowspan="1" colspan="1">H5W—O3W—H6W</td><td rowspan="1" colspan="1">106 (2)</td><td rowspan="1" colspan="1">C13—N4—H4N</td><td rowspan="1" colspan="1">125.7 (14)</td></tr><tr><td rowspan="1" colspan="1">C1—O1—Co</td><td rowspan="1" colspan="1">127.94 (10)</td><td rowspan="1" colspan="1">C13—C12—N3</td><td rowspan="1" colspan="1">109.42 (14)</td></tr><tr><td rowspan="1" colspan="1">O2—C1—O1</td><td rowspan="1" colspan="1">125.22 (14)</td><td rowspan="1" colspan="1">C13—C12—H12</td><td rowspan="1" colspan="1">125.3</td></tr><tr><td rowspan="1" colspan="1">O2—C1—C2</td><td rowspan="1" colspan="1">118.35 (14)</td><td rowspan="1" colspan="1">N3—C12—H12</td><td rowspan="1" colspan="1">125.3</td></tr><tr><td rowspan="1" colspan="1">O1—C1—C2</td><td rowspan="1" colspan="1">116.43 (13)</td><td rowspan="1" colspan="1">C12—C13—N4</td><td rowspan="1" colspan="1">106.11 (14)</td></tr><tr><td rowspan="1" colspan="1">C3—C2—C7</td><td rowspan="1" colspan="1">119.42 (14)</td><td rowspan="1" colspan="1">C12—C13—H13</td><td rowspan="1" colspan="1">126.9</td></tr><tr><td rowspan="1" colspan="1">C3—C2—C1</td><td rowspan="1" colspan="1">120.70 (14)</td><td rowspan="1" colspan="1">N4—C13—H13</td><td rowspan="1" colspan="1">126.9</td></tr><tr><td rowspan="1" colspan="1">C7—C2—C1</td><td rowspan="1" colspan="1">119.87 (14)</td><td rowspan="1" colspan="1">N3—C14—N4</td><td rowspan="1" colspan="1">111.05 (14)</td></tr><tr><td rowspan="1" colspan="1">C4—C3—C2</td><td rowspan="1" colspan="1">120.44 (14)</td><td rowspan="1" colspan="1">N3—C14—H14</td><td rowspan="1" colspan="1">124.5</td></tr><tr><td rowspan="1" colspan="1">C4—C3—H3</td><td rowspan="1" colspan="1">119.8</td><td rowspan="1" colspan="1">N4—C14—H14</td><td rowspan="1" colspan="1">124.5</td></tr><tr><td rowspan="1" colspan="1">C2—C3—H3</td><td rowspan="1" colspan="1">119.8</td><td rowspan="1" colspan="1">C17—N5—C15</td><td rowspan="1" colspan="1">104.94 (13)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C5</td><td rowspan="1" colspan="1">120.18 (14)</td><td rowspan="1" colspan="1">C17—N5—Co</td><td rowspan="1" colspan="1">127.98 (11)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—H4</td><td rowspan="1" colspan="1">119.9</td><td rowspan="1" colspan="1">C15—N5—Co</td><td rowspan="1" colspan="1">125.69 (10)</td></tr><tr><td rowspan="1" colspan="1">C5—C4—H4</td><td rowspan="1" colspan="1">119.9</td><td rowspan="1" colspan="1">C17—N6—C16</td><td rowspan="1" colspan="1">108.07 (14)</td></tr><tr><td rowspan="1" colspan="1">C6—C5—C4</td><td rowspan="1" colspan="1">119.39 (14)</td><td rowspan="1" colspan="1">C17—N6—H6N</td><td rowspan="1" colspan="1">123.5 (15)</td></tr><tr><td rowspan="1" colspan="1">C6—C5—C8</td><td rowspan="1" colspan="1">120.01 (14)</td><td rowspan="1" colspan="1">C16—N6—H6N</td><td rowspan="1" colspan="1">128.1 (15)</td></tr><tr><td rowspan="1" colspan="1">C4—C5—C8</td><td rowspan="1" colspan="1">120.59 (13)</td><td rowspan="1" colspan="1">C16—C15—N5</td><td rowspan="1" colspan="1">110.03 (14)</td></tr><tr><td rowspan="1" colspan="1">C7—C6—C5</td><td rowspan="1" colspan="1">120.30 (15)</td><td rowspan="1" colspan="1">C16—C15—H15</td><td rowspan="1" colspan="1">125.0</td></tr><tr><td rowspan="1" colspan="1">C7—C6—H6</td><td rowspan="1" colspan="1">119.9</td><td rowspan="1" colspan="1">N5—C15—H15</td><td rowspan="1" colspan="1">125.0</td></tr><tr><td rowspan="1" colspan="1">C5—C6—H6</td><td rowspan="1" colspan="1">119.9</td><td rowspan="1" colspan="1">C15—C16—N6</td><td rowspan="1" colspan="1">105.63 (14)</td></tr><tr><td rowspan="1" colspan="1">C6—C7—C2</td><td rowspan="1" colspan="1">120.18 (15)</td><td rowspan="1" colspan="1">C15—C16—H16</td><td rowspan="1" colspan="1">127.2</td></tr><tr><td rowspan="1" colspan="1">C6—C7—H7</td><td rowspan="1" colspan="1">119.9</td><td rowspan="1" colspan="1">N6—C16—H16</td><td rowspan="1" colspan="1">127.2</td></tr><tr><td rowspan="1" colspan="1">C2—C7—H7</td><td rowspan="1" colspan="1">119.9</td><td rowspan="1" colspan="1">N5—C17—N6</td><td rowspan="1" colspan="1">111.33 (14)</td></tr><tr><td rowspan="1" colspan="1">O4—C8—O3</td><td rowspan="1" colspan="1">123.78 (14)</td><td rowspan="1" colspan="1">N5—C17—H17</td><td rowspan="1" colspan="1">124.3</td></tr><tr><td rowspan="1" colspan="1">O4—C8—C5</td><td rowspan="1" colspan="1">118.87 (13)</td><td rowspan="1" colspan="1">N6—C17—H17</td><td rowspan="1" colspan="1">124.3</td></tr></table></table-wrap></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, º)</title><table-wrap position="anchor" id="d1e2983"><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">N2—H2<italic>N</italic>···O1<sup>i</sup></td><td rowspan="1" colspan="1">0.86 (2)</td><td rowspan="1" colspan="1">2.09 (2)</td><td rowspan="1" colspan="1">2.9204 (17)</td><td rowspan="1" colspan="1">162 (2)</td></tr><tr><td rowspan="1" colspan="1">N4—H4<italic>N</italic>···O3<italic>W</italic><sup>ii</sup></td><td rowspan="1" colspan="1">0.85 (2)</td><td rowspan="1" colspan="1">2.18 (2)</td><td rowspan="1" colspan="1">2.9842 (18)</td><td rowspan="1" colspan="1">157.0 (19)</td></tr><tr><td rowspan="1" colspan="1">N4—H4<italic>N</italic>···O4<sup>iii</sup></td><td rowspan="1" colspan="1">0.85 (2)</td><td rowspan="1" colspan="1">2.50 (2)</td><td rowspan="1" colspan="1">2.9521 (18)</td><td rowspan="1" colspan="1">114.5 (17)</td></tr><tr><td rowspan="1" colspan="1">N6—H6<italic>N</italic>···O3<sup>iv</sup></td><td rowspan="1" colspan="1">0.84 (2)</td><td rowspan="1" colspan="1">2.02 (2)</td><td rowspan="1" colspan="1">2.8249 (18)</td><td rowspan="1" colspan="1">162 (2)</td></tr><tr><td rowspan="1" colspan="1">O1<italic>W</italic>—H1<italic>W</italic>···O2</td><td rowspan="1" colspan="1">0.85 (3)</td><td rowspan="1" colspan="1">1.79 (3)</td><td rowspan="1" colspan="1">2.6160 (16)</td><td rowspan="1" colspan="1">163 (3)</td></tr><tr><td rowspan="1" colspan="1">O1<italic>W</italic>—H2<italic>W</italic>···O4<sup>v</sup></td><td rowspan="1" colspan="1">0.85 (3)</td><td rowspan="1" colspan="1">1.85 (3)</td><td rowspan="1" colspan="1">2.6606 (16)</td><td rowspan="1" colspan="1">161 (2)</td></tr><tr><td rowspan="1" colspan="1">O2<italic>W</italic>—H3<italic>W</italic>···O3<sup>vi</sup></td><td rowspan="1" colspan="1">0.82 (3)</td><td rowspan="1" colspan="1">1.95 (3)</td><td rowspan="1" colspan="1">2.7516 (16)</td><td rowspan="1" colspan="1">168 (2)</td></tr><tr><td rowspan="1" colspan="1">O2<italic>W</italic>—H4<italic>W</italic>···O3<italic>W</italic><sup>vii</sup></td><td rowspan="1" colspan="1">0.82 (2)</td><td rowspan="1" colspan="1">2.00 (2)</td><td rowspan="1" colspan="1">2.8118 (17)</td><td rowspan="1" colspan="1">172 (2)</td></tr><tr><td rowspan="1" colspan="1">O3<italic>W</italic>—H5<italic>W</italic>···O1<italic>W</italic></td><td rowspan="1" colspan="1">0.81 (2)</td><td rowspan="1" colspan="1">2.08 (2)</td><td rowspan="1" colspan="1">2.8632 (16)</td><td rowspan="1" colspan="1">164 (2)</td></tr><tr><td rowspan="1" colspan="1">O3<italic>W</italic>—H6<italic>W</italic>···O3<sup>vi</sup></td><td rowspan="1" colspan="1">0.82 (3)</td><td rowspan="1" colspan="1">1.95 (3)</td><td rowspan="1" colspan="1">2.7528 (17)</td><td rowspan="1" colspan="1">167 (2)</td></tr></table></table-wrap><p>Symmetry codes: (i) <italic>x</italic>+1, <italic>y</italic>, <italic>z</italic>; (ii) <italic>x</italic>−1, <italic>y</italic>, <italic>z</italic>; (iii) −<italic>x</italic>, −<italic>y</italic>+1, −<italic>z</italic>+1; (iv) −<italic>x</italic>, −<italic>y</italic>, −<italic>z</italic>+1; (v) −<italic>x</italic>+1, −<italic>y</italic>+1, −<italic>z</italic>+1; (vi) <italic>x</italic>+1/2, −<italic>y</italic>+1/2, <italic>z</italic>+1/2; (vii) −<italic>x</italic>+3/2, <italic>y</italic>−1/2, −<italic>z</italic>+3/2.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Baca, S. 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Technol.</italic><bold>32</bold>, 467–473.</mixed-citation></ref></ref-list></back><floats-group><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Selected geometric parameters (Å, °)</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co—O2<italic>W</italic></td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.1064 (11)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co—N3</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.1076 (13)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co—N5</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.1124 (13)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co—N1</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.1347 (13)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co—O1</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.1442 (10)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co—O1<italic>W</italic></td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.1680 (11)</td></tr></tbody></table></table-wrap><table-wrap id="table2" position="float"><label>Table 2</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">N2—H2<italic>N</italic>⋯O1<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.86 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.09 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.9204 (17)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">162 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N4—H4<italic>N</italic>⋯O3<italic>W</italic><sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.18 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.9842 (18)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">157.0 (19)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N4—H4<italic>N</italic>⋯O4<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.50 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.9521 (18)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">114.5 (17)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N6—H6<italic>N</italic>⋯O3<sup>iv</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.84 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.02 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.8249 (18)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">162 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1<italic>W</italic>—H1<italic>W</italic>⋯O2</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.79 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.6160 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">163 (3)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1<italic>W</italic>—H2<italic>W</italic>⋯O4<sup>v</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.85 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.85 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.6606 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">161 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O2<italic>W</italic>—H3<italic>W</italic>⋯O3<sup>vi</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.82 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.95 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.7516 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">168 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O2<italic>W</italic>—H4<italic>W</italic>⋯O3<italic>W</italic><sup>vii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.82 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.00 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.8118 (17)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">172 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O3<italic>W</italic>—H5<italic>W</italic>⋯O1<italic>W</italic></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.81 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.08 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.8632 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">164 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O3<italic>W</italic>—H6<italic>W</italic>⋯O3<sup>vi</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.82 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.95 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.7528 (17)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">167 (2)</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-68-0m480-efi21.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-68-0m480-efi22.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-68-0m480-efi23.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iv) <inline-formula><inline-graphic xlink:href="e-68-0m480-efi24.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (v) <inline-formula><inline-graphic xlink:href="e-68-0m480-efi25.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (vi) <inline-formula><inline-graphic xlink:href="e-68-0m480-efi26.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (vii) <inline-formula><inline-graphic xlink:href="e-68-0m480-efi27.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.</p></table-wrap-foot></table-wrap></floats-group></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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