trans-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]cobalt(II) bis(tetrafluoridoborate)
Identifieur interne : 000395 ( Pmc/Corpus ); précédent : 000394; suivant : 000396trans-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]cobalt(II) bis(tetrafluoridoborate)
Auteurs : Fouad Bentiss ; Frédéric Capet ; Michel Lagrenée ; Mohamed Saadi ; Lahcen El AmmariSource :
- Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2011.
Abstract
The bidentate 1,3,4-thiadiazole ligand substituted by two 2-pyridyl rings (denoted
Url:
DOI: 10.1107/S1600536811020125
PubMed: 21836842
PubMed Central: 3151744
Links to Exploration step
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en"><italic>trans</italic>-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]cobalt(II) bis(tetrafluoridoborate)</title><author><name sortKey="Bentiss, Fouad" sort="Bentiss, Fouad" uniqKey="Bentiss F" first="Fouad" last="Bentiss">Fouad Bentiss</name><affiliation><nlm:aff id="a">Laboratoire de Chimie de Coordination et d’Analytique (LCCA), Faculté des Sciences, Université Chouaib Doukkali, BP 20, M-24000 El Jadida,<country>Morocco</country></nlm:aff></affiliation></author><author><name sortKey="Capet, Frederic" sort="Capet, Frederic" uniqKey="Capet F" first="Frédéric" last="Capet">Frédéric Capet</name><affiliation><nlm:aff id="b">Unité de Catalyse et de Chimie du Solide (UCCS), CNRS UMR 8181, ENSCL, BP 90108, F-59652 Villeneuve d’Ascq Cedex,<country>France</country></nlm:aff></affiliation><affiliation><nlm:aff id="c">Université Lille Nord de France, F-59000 Lille,<country>France</country></nlm:aff></affiliation></author><author><name sortKey="Lagrenee, Michel" sort="Lagrenee, Michel" uniqKey="Lagrenee M" first="Michel" last="Lagrenée">Michel Lagrenée</name><affiliation><nlm:aff id="b">Unité de Catalyse et de Chimie du Solide (UCCS), CNRS UMR 8181, ENSCL, BP 90108, F-59652 Villeneuve d’Ascq Cedex,<country>France</country></nlm:aff></affiliation><affiliation><nlm:aff id="c">Université Lille Nord de France, F-59000 Lille,<country>France</country></nlm:aff></affiliation></author><author><name sortKey="Saadi, Mohamed" sort="Saadi, Mohamed" uniqKey="Saadi M" first="Mohamed" last="Saadi">Mohamed Saadi</name><affiliation><nlm:aff id="d">Laboratoire de Chimie du Solide Appliquée, Faculté des Sciences, Université Mohammed V-Agdal, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></nlm:aff></affiliation></author><author><name sortKey="El Ammari, Lahcen" sort="El Ammari, Lahcen" uniqKey="El Ammari L" first="Lahcen" last="El Ammari">Lahcen El Ammari</name><affiliation><nlm:aff id="d">Laboratoire de Chimie du Solide Appliquée, Faculté des Sciences, Université Mohammed V-Agdal, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">21836842</idno><idno type="pmc">3151744</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3151744</idno><idno type="RBID">PMC:3151744</idno><idno type="doi">10.1107/S1600536811020125</idno><date when="2011">2011</date><idno type="wicri:Area/Pmc/Corpus">000395</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000395</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main"><italic>trans</italic>-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]cobalt(II) bis(tetrafluoridoborate)</title><author><name sortKey="Bentiss, Fouad" sort="Bentiss, Fouad" uniqKey="Bentiss F" first="Fouad" last="Bentiss">Fouad Bentiss</name><affiliation><nlm:aff id="a">Laboratoire de Chimie de Coordination et d’Analytique (LCCA), Faculté des Sciences, Université Chouaib Doukkali, BP 20, M-24000 El Jadida,<country>Morocco</country></nlm:aff></affiliation></author><author><name sortKey="Capet, Frederic" sort="Capet, Frederic" uniqKey="Capet F" first="Frédéric" last="Capet">Frédéric Capet</name><affiliation><nlm:aff id="b">Unité de Catalyse et de Chimie du Solide (UCCS), CNRS UMR 8181, ENSCL, BP 90108, F-59652 Villeneuve d’Ascq Cedex,<country>France</country></nlm:aff></affiliation><affiliation><nlm:aff id="c">Université Lille Nord de France, F-59000 Lille,<country>France</country></nlm:aff></affiliation></author><author><name sortKey="Lagrenee, Michel" sort="Lagrenee, Michel" uniqKey="Lagrenee M" first="Michel" last="Lagrenée">Michel Lagrenée</name><affiliation><nlm:aff id="b">Unité de Catalyse et de Chimie du Solide (UCCS), CNRS UMR 8181, ENSCL, BP 90108, F-59652 Villeneuve d’Ascq Cedex,<country>France</country></nlm:aff></affiliation><affiliation><nlm:aff id="c">Université Lille Nord de France, F-59000 Lille,<country>France</country></nlm:aff></affiliation></author><author><name sortKey="Saadi, Mohamed" sort="Saadi, Mohamed" uniqKey="Saadi M" first="Mohamed" last="Saadi">Mohamed Saadi</name><affiliation><nlm:aff id="d">Laboratoire de Chimie du Solide Appliquée, Faculté des Sciences, Université Mohammed V-Agdal, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></nlm:aff></affiliation></author><author><name sortKey="El Ammari, Lahcen" sort="El Ammari, Lahcen" uniqKey="El Ammari L" first="Lahcen" last="El Ammari">Lahcen El Ammari</name><affiliation><nlm:aff id="d">Laboratoire de Chimie du Solide Appliquée, Faculté des Sciences, Université Mohammed V-Agdal, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></nlm:aff></affiliation></author></analytic><series><title level="j">Acta Crystallographica Section E: Structure Reports Online</title><idno type="eISSN">1600-5368</idno><imprint><date when="2011">2011</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>The bidentate 1,3,4-thiadiazole ligand substituted by two 2-pyridyl rings (denoted <italic>L</italic>) has been found to produce the new monomeric title complex, [Co(C<sub>12</sub>H<sub>8</sub>N<sub>4</sub>S)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>](BF<sub>4</sub>)<sub>2</sub>. The thiadiazole and pyridyl rings surrounding the Co atom are almost coplanar [dihedral angle = 4.35 (7)°]. The mean plane defined by these heterocyclic moieties makes a dihedral angle of 18.72 (6)° with the non-coordinated pyridyl ring. The Co<sup>2+</sup> cation, located at a crystallographic center of symmetry, is bonded to two ligands and two water molecules in a <italic>trans</italic> configuration in an octahedral environment. The tetrafluoridoborate ions can be regarded as free anions in the crystal lattice. Nevertheless, they are involved in an infinite two-dimensional network along the [010] and [101] directions of O—H⋯F 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></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">21836842</article-id><article-id pub-id-type="pmc">3151744</article-id><article-id pub-id-type="publisher-id">im2290</article-id><article-id pub-id-type="doi">10.1107/S1600536811020125</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536811020125</article-id><article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject></subj-group></article-categories><title-group><article-title><italic>trans</italic>-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]cobalt(II) bis(tetrafluoridoborate)</article-title><alt-title><italic>[Co(C<sub>12</sub>H<sub>8</sub>N<sub>4</sub>S)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>](BF<sub>4</sub>)<sub>2</sub></italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Bentiss</surname><given-names>Fouad</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>Capet</surname><given-names>Frédéric</given-names></name><xref ref-type="aff" rid="b">b</xref><xref ref-type="aff" rid="c">c</xref></contrib><contrib contrib-type="author"><name><surname>Lagrenée</surname><given-names>Michel</given-names></name><xref ref-type="aff" rid="b">b</xref><xref ref-type="aff" rid="c">c</xref></contrib><contrib contrib-type="author"><name><surname>Saadi</surname><given-names>Mohamed</given-names></name><xref ref-type="aff" rid="d">d</xref></contrib><contrib contrib-type="author"><name><surname>El Ammari</surname><given-names>Lahcen</given-names></name><xref ref-type="aff" rid="d">d</xref></contrib><aff id="a"><label>a</label>Laboratoire de Chimie de Coordination et d’Analytique (LCCA), Faculté des Sciences, Université Chouaib Doukkali, BP 20, M-24000 El Jadida,<country>Morocco</country></aff><aff id="b"><label>b</label>Unité de Catalyse et de Chimie du Solide (UCCS), CNRS UMR 8181, ENSCL, BP 90108, F-59652 Villeneuve d’Ascq Cedex,<country>France</country></aff><aff id="c"><label>c</label>Université Lille Nord de France, F-59000 Lille,<country>France</country></aff><aff id="d"><label>d</label>Laboratoire de Chimie du Solide Appliquée, Faculté des Sciences, Université Mohammed V-Agdal, Avenue Ibn Battouta, BP 1014, Rabat,<country>Morocco</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>f_bentiss@yahoo.fr</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>7</month><year>2011</year></pub-date><pub-date pub-type="epub"><day>04</day><month>6</month><year>2011</year></pub-date><pub-date pub-type="pmc-release"><day>04</day><month>6</month><year>2011</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>67</volume><issue>Pt 7</issue><issue-id pub-id-type="publisher-id">e110700</issue-id><fpage>m834</fpage><lpage>m835</lpage><history><date date-type="received"><day>18</day><month>5</month><year>2011</year></date><date date-type="accepted"><day>26</day><month>5</month><year>2011</year></date></history><permissions><copyright-statement>© Bentiss et al. 2011</copyright-statement><copyright-year>2011</copyright-year><license license-type="open-access" xlink:href="http://creativecommons.org/licenses/by/2.0/uk/"><license-p>This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.</license-p></license></permissions><self-uri xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536811020125">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>The bidentate 1,3,4-thiadiazole ligand substituted by two 2-pyridyl rings (denoted <italic>L</italic>) has been found to produce the new monomeric title complex, [Co(C<sub>12</sub>H<sub>8</sub>N<sub>4</sub>S)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>](BF<sub>4</sub>)<sub>2</sub>. The thiadiazole and pyridyl rings surrounding the Co atom are almost coplanar [dihedral angle = 4.35 (7)°]. The mean plane defined by these heterocyclic moieties makes a dihedral angle of 18.72 (6)° with the non-coordinated pyridyl ring. The Co<sup>2+</sup> cation, located at a crystallographic center of symmetry, is bonded to two ligands and two water molecules in a <italic>trans</italic> configuration in an octahedral environment. The tetrafluoridoborate ions can be regarded as free anions in the crystal lattice. Nevertheless, they are involved in an infinite two-dimensional network along the [010] and [101] directions of O—H⋯F hydrogen bonds.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature</title><p>For background to compounds with the same ligand, see: Bentiss <italic>et al.</italic> (2002<xref ref-type="bibr" rid="bb2"> ▶</xref>, 2004<xref ref-type="bibr" rid="bb1"> ▶</xref>); Zheng <italic>et al.</italic> (2006<xref ref-type="bibr" rid="bb8"> ▶</xref>). For an improved synthesis of the ligand, see: Lebrini <italic>et al.</italic> (2005<xref ref-type="bibr" rid="bb6"> ▶</xref>).<chem-struct id="scheme1"><graphic xlink:href="e-67-0m834-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>[Co(C<sub>12</sub>H<sub>8</sub>N<sub>4</sub>S)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>](BF<sub>4</sub>)<sub>2</sub></p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 749.15</p></list-item><list-item><p>Monoclinic, <inline-formula><inline-graphic xlink:href="e-67-0m834-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 10.8319 (2) Å</p></list-item><list-item><p><italic>b</italic> = 11.0623 (2) Å</p></list-item><list-item><p><italic>c</italic> = 13.2120 (3) Å</p></list-item><list-item><p>β = 101.114 (1)°</p></list-item><list-item><p><italic>V</italic> = 1553.45 (5) Å<sup>3</sup></p></list-item><list-item><p><italic>Z</italic> = 2</p></list-item><list-item><p>Mo <italic>K</italic>α radiation</p></list-item><list-item><p>μ = 0.77 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 100 K</p></list-item><list-item><p>0.39 × 0.30 × 0.19 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 X8 APEXII diffractometer</p></list-item><list-item><p>Absorption correction: multi-scan (<italic>SADABS</italic>; Bruker, 2005<xref ref-type="bibr" rid="bb3"> ▶</xref>) <italic>T</italic><sub>min</sub> = 0.757, <italic>T</italic><sub>max</sub> = 0.863</p></list-item><list-item><p>32328 measured reflections</p></list-item><list-item><p>3055 independent reflections</p></list-item><list-item><p>2877 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.023</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>)] = 0.025</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> = 1.04</p></list-item><list-item><p>3055 reflections</p></list-item><list-item><p>214 parameters</p></list-item><list-item><p>H-atom parameters constrained</p></list-item><list-item><p>Δρ<sub>max</sub> = 0.54 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −0.36 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e490"><title></title><p>Data collection: <italic>APEX2</italic> (Bruker, 2005<xref ref-type="bibr" rid="bb3"> ▶</xref>); cell refinement: <italic>SAINT</italic> (Bruker, 2005<xref ref-type="bibr" rid="bb3"> ▶</xref>); data reduction: <italic>SAINT</italic>; program(s) used to solve structure: <italic>SHELXS97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb7"> ▶</xref>); program(s) used to refine structure: <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb7"> ▶</xref>); molecular graphics: <italic>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-67-0m834-sup1.cif" position="float" xlink:type="simple"><p>Crystal structure: contains datablock(s) I, global. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536811020125/im2290sup1.cif">10.1107/S1600536811020125/im2290sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-67-0m834-sup1.cif" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material content-type="local-data" xlink:href="e-67-0m834-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/S1600536811020125/im2290Isup2.hkl">10.1107/S1600536811020125/im2290Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-67-0m834-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?im2290&file=im2290sup0.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?im2290sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?im2290&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?im2290">IM2290</ext-link>).</p></fn></fn-group><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>Comment </title><p>2,5-bis(2-pyridyl)-1,3,4-thiadiazole can be used to produce molecular
architectures with transition metals in association with anionic co-ligands.
In the resulting di- and mononuclear complexes, a variety of coordination
modes have been observed, of which the dinuclear (N`N``, N2, N``) bridging,
the dinuclear (N`N``, N2, N``)2 double bridging and the monoclear
(N`,<italic>N</italic>`)2 coordination mode are the most common and the most important
ones (Scheme 1). In the latter case, the <italic>trans</italic>-configuration is
exclusively observed for octahedral complexes.</p><p>The structures of monomeric complexes of the neutral 2,5-bis(2-pyridyl)-1,3,
4-thiadiazole derivative with divalent Zn (tetrachloride and perchlorate), Co
(nitrate and perchlorate), Ni (perchlorate) and Cu (nitrate and perchlorate)
have been previously reported (Bentiss <italic>et al.</italic>,2002,
2004; Zheng <italic>et
al.</italic> 2006). We report here the synthesis and the single-crystal
structure
of the new monomeric cobalt complex formed by 2,5-bis(2-pyridyl)-1,3,
4-thiadiazole with tetrafluoroborates as counter ions.</p><p>The complex cation shows an almost regular octahedral environment of cobalt
cation which is located at a crystallographic center of symmetry. Cobalt
therefore is linked to two ligands and two water molecules as shown in Fig.1.
As a matter of fact, the cobalt coordination sphere is achieved by interaction
with the nitrogen atom of a single pyridyl ring and with the adjacent nitrogen
of the azine group with Co—N distances in the range of 2.082 (2)— 2.173 (2) Å. Moreover, the water molecules are found in axial positions at distances
of Co—O 2.128 (2) Å and all N—Co—O angles being close to 90 °.</p><p>The dihedral angle between thiadiazole and the coordinating pyridyl ring is
4.35 (7)°. The mean plane defined by the two preceding heterocyclic moieties
forms a dihedral angle with the non-coordinating pyridine ring
(N4-C8-C9-C10-C11-C12) of 18.72 (6)°. The counter ion, BF<sub>4</sub><sup>-</sup>, is involved
in an infinite two-dimensional network of hydrogen bonds (Table 1).</p></sec><sec id="experimental"><title>Experimental </title><p>2,5-Bis(2-pyridyl)-1,3,4-thiadiazole ligand (noted <italic>L</italic>) was synthesized as
described previously by Lebrini <italic>et al.</italic>, 2005. Co(BF<sub>4</sub>)<sub>2</sub>× 6
H<sub>2</sub>O (1.5 mmol, 0.51 g) in 8 ml of water was added to (0.42 mmol, 0.1 g) of
<italic>L</italic> (bptd ligand) dissolved in 8 ml of ethanol. The solution was filtered
and after 24 h, the orange compound crystallized at room temperature. Crystals
were washed with water and dried under vacuum. Yield: 54%. Anal. Calc. for
C<sub>12</sub>H<sub>10</sub>BCo<sub>0.5</sub>F<sub>4</sub>N<sub>4</sub>OS: C, 38.44; H, 2.67; N, 14.95; S, 8.56; F, 20.29%.
Found: C, 38.56; H, 2.72; N, 14.88; S, 8.51; F, 20.36%.</p></sec><sec id="refinement"><title>Refinement </title><p>H atoms were located in a difference map and treated as riding with C—H =
0.95 Å for the aromatic CH, with <italic>U</italic><sub>iso</sub>(H) = 1.2 <italic>U</italic><sub>eq</sub>(aromatic). The O-bound H atom is initially located in a difference map and
refined with O—H distance restraints of 0.86 (1). In a the last cycle there
is refined in the riding model approximation with <italic>U</italic><sub>iso</sub>(H) set to
1.2<italic>U</italic><sub>eq</sub>(O).</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>Molecular structure showing the cationic cobalt complex and the counter ions. Displacement ellipsoids are drawn at the 50% probability level. H atoms are represented as small circles. Hydrogen bonds are depicted as dashed lines.</p></caption><graphic xlink:href="e-67-0m834-fig1"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e166"><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>12</sub>H<sub>8</sub>N<sub>4</sub>S)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>](BF<sub>4</sub>)<sub>2</sub></td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 754</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 749.15</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 1.602 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 3055 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>a</italic> = 10.8319 (2) Å</td><td rowspan="1" colspan="1">θ = 2.5–26.0°</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 11.0623 (2) Å</td><td rowspan="1" colspan="1">µ = 0.77 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 13.2120 (3) Å</td><td rowspan="1" colspan="1"><italic>T</italic> = 100 K</td></tr><tr><td rowspan="1" colspan="1">β = 101.114 (1)°</td><td rowspan="1" colspan="1">Prism, pink</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 1553.45 (5) Å<sup>3</sup></td><td rowspan="1" colspan="1">0.39 × 0.30 × 0.19 mm</td></tr><tr><td rowspan="1" colspan="1"><italic>Z</italic> = 2</td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e309"><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 X8 APEXII diffractometer</td><td rowspan="1" colspan="1">3055 independent reflections</td></tr><tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td><td rowspan="1" colspan="1">2877 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> = 0.023</td></tr><tr><td rowspan="1" colspan="1">φ and ω scans</td><td rowspan="1" colspan="1">θ<sub>max</sub> = 26.0°, θ<sub>min</sub> = 2.4°</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: multi-scan (<italic>SADABS</italic>; Bruker, 2005)</td><td rowspan="1" colspan="1"><italic>h</italic> = −13→13</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.757, <italic>T</italic><sub>max</sub> = 0.863</td><td rowspan="1" colspan="1"><italic>k</italic> = −13→13</td></tr><tr><td rowspan="1" colspan="1">32328 measured reflections</td><td rowspan="1" colspan="1"><italic>l</italic> = −16→16</td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e426"><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>)] = 0.025</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>) = 0.064</td><td rowspan="1" colspan="1">H-atom parameters constrained</td></tr><tr><td rowspan="1" colspan="1"><italic>S</italic> = 1.04</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.028<italic>P</italic>)<sup>2</sup> + 1.2095<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">3055 reflections</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> = 0.001</td></tr><tr><td rowspan="1" colspan="1">214 parameters</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 0.54 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> = −0.36 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="d1e583"><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="d1e682"><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">B1</td><td rowspan="1" colspan="1">0.57309 (16)</td><td rowspan="1" colspan="1">0.64485 (16)</td><td rowspan="1" colspan="1">0.25732 (14)</td><td rowspan="1" colspan="1">0.0216 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">F1</td><td rowspan="1" colspan="1">0.67597 (12)</td><td rowspan="1" colspan="1">0.59356 (14)</td><td rowspan="1" colspan="1">0.32121 (9)</td><td rowspan="1" colspan="1">0.0571 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">F2</td><td rowspan="1" colspan="1">0.58207 (9)</td><td rowspan="1" colspan="1">0.62506 (10)</td><td rowspan="1" colspan="1">0.15136 (7)</td><td rowspan="1" colspan="1">0.0332 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">F3</td><td rowspan="1" colspan="1">0.46504 (11)</td><td rowspan="1" colspan="1">0.59451 (11)</td><td rowspan="1" colspan="1">0.27939 (11)</td><td rowspan="1" colspan="1">0.0506 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">F4</td><td rowspan="1" colspan="1">0.57202 (12)</td><td rowspan="1" colspan="1">0.76967 (9)</td><td rowspan="1" colspan="1">0.27725 (9)</td><td rowspan="1" colspan="1">0.0446 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.40758 (13)</td><td rowspan="1" colspan="1">0.75359 (13)</td><td rowspan="1" colspan="1">−0.02371 (11)</td><td rowspan="1" colspan="1">0.0182 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.47872 (13)</td><td rowspan="1" colspan="1">1.25525 (13)</td><td rowspan="1" colspan="1">0.07062 (11)</td><td rowspan="1" colspan="1">0.0183 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.43647 (14)</td><td rowspan="1" colspan="1">1.36225 (14)</td><td rowspan="1" colspan="1">0.10807 (12)</td><td rowspan="1" colspan="1">0.0217 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3</td><td rowspan="1" colspan="1">0.4818</td><td rowspan="1" colspan="1">1.4354</td><td rowspan="1" colspan="1">0.1061</td><td rowspan="1" colspan="1">0.026*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.32601 (15)</td><td rowspan="1" colspan="1">1.36036 (14)</td><td rowspan="1" colspan="1">0.14872 (12)</td><td rowspan="1" colspan="1">0.0247 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4</td><td rowspan="1" colspan="1">0.2948</td><td rowspan="1" colspan="1">1.4323</td><td rowspan="1" colspan="1">0.1740</td><td rowspan="1" colspan="1">0.030*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.26323 (15)</td><td rowspan="1" colspan="1">1.25161 (14)</td><td rowspan="1" colspan="1">0.15134 (12)</td><td rowspan="1" colspan="1">0.0245 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H5</td><td rowspan="1" colspan="1">0.1882</td><td rowspan="1" colspan="1">1.2476</td><td rowspan="1" colspan="1">0.1784</td><td rowspan="1" colspan="1">0.029*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.31236 (14)</td><td rowspan="1" colspan="1">1.14767 (14)</td><td rowspan="1" colspan="1">0.11331 (12)</td><td rowspan="1" colspan="1">0.0224 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H6</td><td rowspan="1" colspan="1">0.2695</td><td rowspan="1" colspan="1">1.0732</td><td rowspan="1" colspan="1">0.1161</td><td rowspan="1" colspan="1">0.027*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.22011 (13)</td><td rowspan="1" colspan="1">0.74718 (13)</td><td rowspan="1" colspan="1">0.04650 (11)</td><td rowspan="1" colspan="1">0.0196 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.10139 (14)</td><td rowspan="1" colspan="1">0.71559 (14)</td><td rowspan="1" colspan="1">0.07978 (11)</td><td rowspan="1" colspan="1">0.0206 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.01592 (15)</td><td rowspan="1" colspan="1">0.80486 (16)</td><td rowspan="1" colspan="1">0.09485 (13)</td><td rowspan="1" colspan="1">0.0278 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H9</td><td rowspan="1" colspan="1">0.0326</td><td rowspan="1" colspan="1">0.8880</td><td rowspan="1" colspan="1">0.0854</td><td rowspan="1" colspan="1">0.033*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">−0.09485 (16)</td><td rowspan="1" colspan="1">0.76752 (18)</td><td rowspan="1" colspan="1">0.12427 (14)</td><td rowspan="1" colspan="1">0.0327 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H10</td><td rowspan="1" colspan="1">−0.1560</td><td rowspan="1" colspan="1">0.8253</td><td rowspan="1" colspan="1">0.1349</td><td rowspan="1" colspan="1">0.039*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">−0.11496 (16)</td><td rowspan="1" colspan="1">0.64530 (17)</td><td rowspan="1" colspan="1">0.13791 (13)</td><td rowspan="1" colspan="1">0.0317 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H11</td><td rowspan="1" colspan="1">−0.1899</td><td rowspan="1" colspan="1">0.6180</td><td rowspan="1" colspan="1">0.1578</td><td rowspan="1" colspan="1">0.038*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">−0.02334 (16)</td><td rowspan="1" colspan="1">0.56355 (16)</td><td rowspan="1" colspan="1">0.12188 (13)</td><td rowspan="1" colspan="1">0.0295 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H12</td><td rowspan="1" colspan="1">−0.0372</td><td rowspan="1" colspan="1">0.4800</td><td rowspan="1" colspan="1">0.1322</td><td rowspan="1" colspan="1">0.035*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Co1</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">1.0000</td><td rowspan="1" colspan="1">0.0000</td><td rowspan="1" colspan="1">0.01779 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.41821 (12)</td><td rowspan="1" colspan="1">1.14819 (11)</td><td rowspan="1" colspan="1">0.07273 (10)</td><td rowspan="1" colspan="1">0.0196 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.37922 (11)</td><td rowspan="1" colspan="1">0.85730 (11)</td><td rowspan="1" colspan="1">0.01641 (10)</td><td rowspan="1" colspan="1">0.0195 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N3</td><td rowspan="1" colspan="1">0.27082 (12)</td><td rowspan="1" colspan="1">0.85445 (11)</td><td rowspan="1" colspan="1">0.05733 (10)</td><td rowspan="1" colspan="1">0.0210 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N4</td><td rowspan="1" colspan="1">0.08401 (12)</td><td rowspan="1" colspan="1">0.59657 (12)</td><td rowspan="1" colspan="1">0.09253 (10)</td><td rowspan="1" colspan="1">0.0243 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.61489 (10)</td><td rowspan="1" colspan="1">0.95481 (10)</td><td rowspan="1" colspan="1">0.14452 (9)</td><td rowspan="1" colspan="1">0.0267 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1W</td><td rowspan="1" colspan="1">0.6833</td><td rowspan="1" colspan="1">0.9925</td><td rowspan="1" colspan="1">0.1697</td><td rowspan="1" colspan="1">0.032*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2W</td><td rowspan="1" colspan="1">0.6079</td><td rowspan="1" colspan="1">0.9000</td><td rowspan="1" colspan="1">0.1892</td><td rowspan="1" colspan="1">0.032*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">S1</td><td rowspan="1" colspan="1">0.30230 (3)</td><td rowspan="1" colspan="1">0.64074 (3)</td><td rowspan="1" colspan="1">−0.01342 (3)</td><td rowspan="1" colspan="1">0.01990 (10)</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="d1e1145"><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">B1</td><td rowspan="1" colspan="1">0.0179 (8)</td><td rowspan="1" colspan="1">0.0198 (8)</td><td rowspan="1" colspan="1">0.0261 (9)</td><td rowspan="1" colspan="1">0.0022 (6)</td><td rowspan="1" colspan="1">0.0013 (7)</td><td rowspan="1" colspan="1">0.0020 (7)</td></tr><tr><td rowspan="1" colspan="1">F1</td><td rowspan="1" colspan="1">0.0467 (7)</td><td rowspan="1" colspan="1">0.0832 (10)</td><td rowspan="1" colspan="1">0.0362 (6)</td><td rowspan="1" colspan="1">0.0401 (7)</td><td rowspan="1" colspan="1">−0.0049 (5)</td><td rowspan="1" colspan="1">0.0013 (6)</td></tr><tr><td rowspan="1" colspan="1">F2</td><td rowspan="1" colspan="1">0.0322 (5)</td><td rowspan="1" colspan="1">0.0381 (6)</td><td rowspan="1" colspan="1">0.0277 (5)</td><td rowspan="1" colspan="1">−0.0042 (4)</td><td rowspan="1" colspan="1">0.0018 (4)</td><td rowspan="1" colspan="1">−0.0023 (4)</td></tr><tr><td rowspan="1" colspan="1">F3</td><td rowspan="1" colspan="1">0.0409 (6)</td><td rowspan="1" colspan="1">0.0405 (7)</td><td rowspan="1" colspan="1">0.0801 (9)</td><td rowspan="1" colspan="1">−0.0129 (5)</td><td rowspan="1" colspan="1">0.0361 (6)</td><td rowspan="1" colspan="1">−0.0168 (6)</td></tr><tr><td rowspan="1" colspan="1">F4</td><td rowspan="1" colspan="1">0.0673 (8)</td><td rowspan="1" colspan="1">0.0217 (5)</td><td rowspan="1" colspan="1">0.0455 (6)</td><td rowspan="1" colspan="1">−0.0078 (5)</td><td rowspan="1" colspan="1">0.0126 (6)</td><td rowspan="1" colspan="1">−0.0022 (5)</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.0168 (7)</td><td rowspan="1" colspan="1">0.0148 (7)</td><td rowspan="1" colspan="1">0.0213 (7)</td><td rowspan="1" colspan="1">−0.0023 (5)</td><td rowspan="1" colspan="1">−0.0009 (5)</td><td rowspan="1" colspan="1">0.0027 (5)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.0170 (7)</td><td rowspan="1" colspan="1">0.0176 (7)</td><td rowspan="1" colspan="1">0.0185 (7)</td><td rowspan="1" colspan="1">−0.0009 (5)</td><td rowspan="1" colspan="1">−0.0012 (5)</td><td rowspan="1" colspan="1">0.0018 (5)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.0230 (8)</td><td rowspan="1" colspan="1">0.0164 (7)</td><td rowspan="1" colspan="1">0.0250 (8)</td><td rowspan="1" colspan="1">−0.0022 (6)</td><td rowspan="1" colspan="1">0.0024 (6)</td><td rowspan="1" colspan="1">0.0006 (6)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.0273 (8)</td><td rowspan="1" colspan="1">0.0204 (8)</td><td rowspan="1" colspan="1">0.0270 (8)</td><td rowspan="1" colspan="1">0.0026 (6)</td><td rowspan="1" colspan="1">0.0070 (6)</td><td rowspan="1" colspan="1">−0.0017 (6)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.0224 (7)</td><td rowspan="1" colspan="1">0.0252 (8)</td><td rowspan="1" colspan="1">0.0268 (8)</td><td rowspan="1" colspan="1">−0.0006 (6)</td><td rowspan="1" colspan="1">0.0074 (6)</td><td rowspan="1" colspan="1">0.0007 (6)</td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.0213 (7)</td><td rowspan="1" colspan="1">0.0198 (7)</td><td rowspan="1" colspan="1">0.0266 (8)</td><td rowspan="1" colspan="1">−0.0046 (6)</td><td rowspan="1" colspan="1">0.0061 (6)</td><td rowspan="1" colspan="1">0.0006 (6)</td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.0178 (7)</td><td rowspan="1" colspan="1">0.0185 (7)</td><td rowspan="1" colspan="1">0.0212 (7)</td><td rowspan="1" colspan="1">−0.0003 (6)</td><td rowspan="1" colspan="1">0.0006 (6)</td><td rowspan="1" colspan="1">0.0010 (6)</td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.0177 (7)</td><td rowspan="1" colspan="1">0.0232 (8)</td><td rowspan="1" colspan="1">0.0201 (7)</td><td rowspan="1" colspan="1">−0.0033 (6)</td><td rowspan="1" colspan="1">0.0018 (5)</td><td rowspan="1" colspan="1">−0.0013 (6)</td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.0220 (8)</td><td rowspan="1" colspan="1">0.0259 (8)</td><td rowspan="1" colspan="1">0.0348 (9)</td><td rowspan="1" colspan="1">0.0002 (6)</td><td rowspan="1" colspan="1">0.0032 (7)</td><td rowspan="1" colspan="1">−0.0001 (7)</td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.0219 (8)</td><td rowspan="1" colspan="1">0.0428 (10)</td><td rowspan="1" colspan="1">0.0341 (9)</td><td rowspan="1" colspan="1">0.0051 (7)</td><td rowspan="1" colspan="1">0.0074 (7)</td><td rowspan="1" colspan="1">−0.0038 (8)</td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.0226 (8)</td><td rowspan="1" colspan="1">0.0463 (11)</td><td rowspan="1" colspan="1">0.0284 (9)</td><td rowspan="1" colspan="1">−0.0080 (7)</td><td rowspan="1" colspan="1">0.0103 (7)</td><td rowspan="1" colspan="1">−0.0017 (8)</td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.0305 (9)</td><td rowspan="1" colspan="1">0.0300 (9)</td><td rowspan="1" colspan="1">0.0302 (8)</td><td rowspan="1" colspan="1">−0.0106 (7)</td><td rowspan="1" colspan="1">0.0114 (7)</td><td rowspan="1" colspan="1">−0.0016 (7)</td></tr><tr><td rowspan="1" colspan="1">Co1</td><td rowspan="1" colspan="1">0.01571 (14)</td><td rowspan="1" colspan="1">0.01254 (14)</td><td rowspan="1" colspan="1">0.02481 (16)</td><td rowspan="1" colspan="1">−0.00254 (10)</td><td rowspan="1" colspan="1">0.00315 (11)</td><td rowspan="1" colspan="1">−0.00077 (10)</td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.0184 (6)</td><td rowspan="1" colspan="1">0.0159 (6)</td><td rowspan="1" colspan="1">0.0235 (6)</td><td rowspan="1" colspan="1">−0.0018 (5)</td><td rowspan="1" colspan="1">0.0017 (5)</td><td rowspan="1" colspan="1">0.0012 (5)</td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.0166 (6)</td><td rowspan="1" colspan="1">0.0164 (6)</td><td rowspan="1" colspan="1">0.0253 (6)</td><td rowspan="1" colspan="1">−0.0018 (5)</td><td rowspan="1" colspan="1">0.0033 (5)</td><td rowspan="1" colspan="1">−0.0002 (5)</td></tr><tr><td rowspan="1" colspan="1">N3</td><td rowspan="1" colspan="1">0.0173 (6)</td><td rowspan="1" colspan="1">0.0194 (6)</td><td rowspan="1" colspan="1">0.0264 (7)</td><td rowspan="1" colspan="1">−0.0028 (5)</td><td rowspan="1" colspan="1">0.0043 (5)</td><td rowspan="1" colspan="1">0.0004 (5)</td></tr><tr><td rowspan="1" colspan="1">N4</td><td rowspan="1" colspan="1">0.0239 (7)</td><td rowspan="1" colspan="1">0.0229 (7)</td><td rowspan="1" colspan="1">0.0275 (7)</td><td rowspan="1" colspan="1">−0.0059 (5)</td><td rowspan="1" colspan="1">0.0083 (5)</td><td rowspan="1" colspan="1">−0.0016 (5)</td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.0244 (6)</td><td rowspan="1" colspan="1">0.0220 (6)</td><td rowspan="1" colspan="1">0.0306 (6)</td><td rowspan="1" colspan="1">−0.0050 (4)</td><td rowspan="1" colspan="1">−0.0027 (5)</td><td rowspan="1" colspan="1">0.0039 (5)</td></tr><tr><td rowspan="1" colspan="1">S1</td><td rowspan="1" colspan="1">0.01719 (18)</td><td rowspan="1" colspan="1">0.01395 (17)</td><td rowspan="1" colspan="1">0.0284 (2)</td><td rowspan="1" colspan="1">−0.00295 (13)</td><td rowspan="1" colspan="1">0.00399 (14)</td><td rowspan="1" colspan="1">0.00011 (14)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, °)</title><table-wrap position="anchor" id="d1e1622"><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">B1—F3</td><td rowspan="1" colspan="1">1.377 (2)</td><td rowspan="1" colspan="1">C7—S1</td><td rowspan="1" colspan="1">1.7543 (15)</td></tr><tr><td rowspan="1" colspan="1">B1—F1</td><td rowspan="1" colspan="1">1.383 (2)</td><td rowspan="1" colspan="1">C8—N4</td><td rowspan="1" colspan="1">1.345 (2)</td></tr><tr><td rowspan="1" colspan="1">B1—F4</td><td rowspan="1" colspan="1">1.406 (2)</td><td rowspan="1" colspan="1">C8—C9</td><td rowspan="1" colspan="1">1.394 (2)</td></tr><tr><td rowspan="1" colspan="1">B1—F2</td><td rowspan="1" colspan="1">1.439 (2)</td><td rowspan="1" colspan="1">C9—C10</td><td rowspan="1" colspan="1">1.393 (2)</td></tr><tr><td rowspan="1" colspan="1">C1—N2</td><td rowspan="1" colspan="1">1.3245 (19)</td><td rowspan="1" colspan="1">C9—H9</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C1—C2<sup>i</sup></td><td rowspan="1" colspan="1">1.485 (2)</td><td rowspan="1" colspan="1">C10—C11</td><td rowspan="1" colspan="1">1.387 (3)</td></tr><tr><td rowspan="1" colspan="1">C1—S1</td><td rowspan="1" colspan="1">1.7138 (14)</td><td rowspan="1" colspan="1">C10—H10</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C2—N1</td><td rowspan="1" colspan="1">1.3565 (19)</td><td rowspan="1" colspan="1">C11—C12</td><td rowspan="1" colspan="1">1.389 (3)</td></tr><tr><td rowspan="1" colspan="1">C2—C3</td><td rowspan="1" colspan="1">1.394 (2)</td><td rowspan="1" colspan="1">C11—H11</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C2—C1<sup>i</sup></td><td rowspan="1" colspan="1">1.485 (2)</td><td rowspan="1" colspan="1">C12—N4</td><td rowspan="1" colspan="1">1.345 (2)</td></tr><tr><td rowspan="1" colspan="1">C3—C4</td><td rowspan="1" colspan="1">1.403 (2)</td><td rowspan="1" colspan="1">C12—H12</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">C3—H3</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">Co1—N2</td><td rowspan="1" colspan="1">2.0880 (12)</td></tr><tr><td rowspan="1" colspan="1">C4—C5</td><td rowspan="1" colspan="1">1.386 (2)</td><td rowspan="1" colspan="1">Co1—N2<sup>i</sup></td><td rowspan="1" colspan="1">2.0880 (12)</td></tr><tr><td rowspan="1" colspan="1">C4—H4</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">Co1—O1<sup>i</sup></td><td rowspan="1" colspan="1">2.1280 (11)</td></tr><tr><td rowspan="1" colspan="1">C5—C6</td><td rowspan="1" colspan="1">1.400 (2)</td><td rowspan="1" colspan="1">Co1—O1</td><td rowspan="1" colspan="1">2.1280 (11)</td></tr><tr><td rowspan="1" colspan="1">C5—H5</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">2.1734 (13)</td></tr><tr><td rowspan="1" colspan="1">C6—N1</td><td rowspan="1" colspan="1">1.356 (2)</td><td rowspan="1" colspan="1">Co1—N1</td><td rowspan="1" colspan="1">2.1734 (13)</td></tr><tr><td rowspan="1" colspan="1">C6—H6</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">N2—N3</td><td rowspan="1" colspan="1">1.3845 (17)</td></tr><tr><td rowspan="1" colspan="1">C7—N3</td><td rowspan="1" colspan="1">1.3039 (19)</td><td rowspan="1" colspan="1">O1—H1W</td><td rowspan="1" colspan="1">0.8597</td></tr><tr><td rowspan="1" colspan="1">C7—C8</td><td rowspan="1" colspan="1">1.479 (2)</td><td rowspan="1" colspan="1">O1—H2W</td><td rowspan="1" colspan="1">0.8597</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">F3—B1—F1</td><td rowspan="1" colspan="1">108.81 (15)</td><td rowspan="1" colspan="1">C9—C10—H10</td><td rowspan="1" colspan="1">120.3</td></tr><tr><td rowspan="1" colspan="1">F3—B1—F4</td><td rowspan="1" colspan="1">108.63 (14)</td><td rowspan="1" colspan="1">C10—C11—C12</td><td rowspan="1" colspan="1">118.70 (15)</td></tr><tr><td rowspan="1" colspan="1">F1—B1—F4</td><td rowspan="1" colspan="1">108.86 (14)</td><td rowspan="1" colspan="1">C10—C11—H11</td><td rowspan="1" colspan="1">120.6</td></tr><tr><td rowspan="1" colspan="1">F3—B1—F2</td><td rowspan="1" colspan="1">111.36 (14)</td><td rowspan="1" colspan="1">C12—C11—H11</td><td rowspan="1" colspan="1">120.6</td></tr><tr><td rowspan="1" colspan="1">F1—B1—F2</td><td rowspan="1" colspan="1">109.49 (13)</td><td rowspan="1" colspan="1">N4—C12—C11</td><td rowspan="1" colspan="1">123.37 (16)</td></tr><tr><td rowspan="1" colspan="1">F4—B1—F2</td><td rowspan="1" colspan="1">109.65 (13)</td><td rowspan="1" colspan="1">N4—C12—H12</td><td rowspan="1" colspan="1">118.3</td></tr><tr><td rowspan="1" colspan="1">N2—C1—C2<sup>i</sup></td><td rowspan="1" colspan="1">119.94 (13)</td><td rowspan="1" colspan="1">C11—C12—H12</td><td rowspan="1" colspan="1">118.3</td></tr><tr><td rowspan="1" colspan="1">N2—C1—S1</td><td rowspan="1" colspan="1">112.95 (11)</td><td rowspan="1" colspan="1">N2—Co1—N2<sup>i</sup></td><td rowspan="1" colspan="1">180.0</td></tr><tr><td rowspan="1" colspan="1">C2<sup>i</sup>—C1—S1</td><td rowspan="1" colspan="1">127.10 (11)</td><td rowspan="1" colspan="1">N2—Co1—O1<sup>i</sup></td><td rowspan="1" colspan="1">90.06 (5)</td></tr><tr><td rowspan="1" colspan="1">N1—C2—C3</td><td rowspan="1" colspan="1">122.76 (13)</td><td rowspan="1" colspan="1">N2<sup>i</sup>—Co1—O1<sup>i</sup></td><td rowspan="1" colspan="1">89.94 (5)</td></tr><tr><td rowspan="1" colspan="1">N1—C2—C1<sup>i</sup></td><td rowspan="1" colspan="1">113.20 (13)</td><td rowspan="1" colspan="1">N2—Co1—O1</td><td rowspan="1" colspan="1">89.94 (5)</td></tr><tr><td rowspan="1" colspan="1">C3—C2—C1<sup>i</sup></td><td rowspan="1" colspan="1">124.03 (13)</td><td rowspan="1" colspan="1">N2<sup>i</sup>—Co1—O1</td><td rowspan="1" colspan="1">90.06 (5)</td></tr><tr><td rowspan="1" colspan="1">C2—C3—C4</td><td rowspan="1" colspan="1">119.07 (14)</td><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—O1</td><td rowspan="1" colspan="1">180.0</td></tr><tr><td rowspan="1" colspan="1">C2—C3—H3</td><td rowspan="1" colspan="1">120.5</td><td rowspan="1" colspan="1">N2—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">78.03 (5)</td></tr><tr><td rowspan="1" colspan="1">C4—C3—H3</td><td rowspan="1" colspan="1">120.5</td><td rowspan="1" colspan="1">N2<sup>i</sup>—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">101.97 (5)</td></tr><tr><td rowspan="1" colspan="1">C5—C4—C3</td><td rowspan="1" colspan="1">118.77 (14)</td><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">89.90 (5)</td></tr><tr><td rowspan="1" colspan="1">C5—C4—H4</td><td rowspan="1" colspan="1">120.6</td><td rowspan="1" colspan="1">O1—Co1—N1<sup>i</sup></td><td rowspan="1" colspan="1">90.10 (5)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—H4</td><td rowspan="1" colspan="1">120.6</td><td rowspan="1" colspan="1">N2—Co1—N1</td><td rowspan="1" colspan="1">101.97 (5)</td></tr><tr><td rowspan="1" colspan="1">C4—C5—C6</td><td rowspan="1" colspan="1">118.80 (14)</td><td rowspan="1" colspan="1">N2<sup>i</sup>—Co1—N1</td><td rowspan="1" colspan="1">78.03 (5)</td></tr><tr><td rowspan="1" colspan="1">C4—C5—H5</td><td rowspan="1" colspan="1">120.6</td><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—N1</td><td rowspan="1" colspan="1">90.10 (5)</td></tr><tr><td rowspan="1" colspan="1">C6—C5—H5</td><td rowspan="1" colspan="1">120.6</td><td rowspan="1" colspan="1">O1—Co1—N1</td><td rowspan="1" colspan="1">89.90 (5)</td></tr><tr><td rowspan="1" colspan="1">N1—C6—C5</td><td rowspan="1" colspan="1">123.17 (14)</td><td rowspan="1" colspan="1">N1<sup>i</sup>—Co1—N1</td><td rowspan="1" colspan="1">180.0</td></tr><tr><td rowspan="1" colspan="1">N1—C6—H6</td><td rowspan="1" colspan="1">118.4</td><td rowspan="1" colspan="1">C6—N1—C2</td><td rowspan="1" colspan="1">117.42 (13)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—H6</td><td rowspan="1" colspan="1">118.4</td><td rowspan="1" colspan="1">C6—N1—Co1</td><td rowspan="1" colspan="1">128.27 (10)</td></tr><tr><td rowspan="1" colspan="1">N3—C7—C8</td><td rowspan="1" colspan="1">123.68 (14)</td><td rowspan="1" colspan="1">C2—N1—Co1</td><td rowspan="1" colspan="1">114.19 (10)</td></tr><tr><td rowspan="1" colspan="1">N3—C7—S1</td><td rowspan="1" colspan="1">114.88 (11)</td><td rowspan="1" colspan="1">C1—N2—N3</td><td rowspan="1" colspan="1">114.59 (12)</td></tr><tr><td rowspan="1" colspan="1">C8—C7—S1</td><td rowspan="1" colspan="1">121.44 (11)</td><td rowspan="1" colspan="1">C1—N2—Co1</td><td rowspan="1" colspan="1">114.52 (10)</td></tr><tr><td rowspan="1" colspan="1">N4—C8—C9</td><td rowspan="1" colspan="1">124.24 (14)</td><td rowspan="1" colspan="1">N3—N2—Co1</td><td rowspan="1" colspan="1">130.79 (9)</td></tr><tr><td rowspan="1" colspan="1">N4—C8—C7</td><td rowspan="1" colspan="1">114.78 (13)</td><td rowspan="1" colspan="1">C7—N3—N2</td><td rowspan="1" colspan="1">110.42 (12)</td></tr><tr><td rowspan="1" colspan="1">C9—C8—C7</td><td rowspan="1" colspan="1">120.97 (14)</td><td rowspan="1" colspan="1">C8—N4—C12</td><td rowspan="1" colspan="1">116.84 (14)</td></tr><tr><td rowspan="1" colspan="1">C10—C9—C8</td><td rowspan="1" colspan="1">117.47 (16)</td><td rowspan="1" colspan="1">Co1—O1—H1W</td><td rowspan="1" colspan="1">123.1</td></tr><tr><td rowspan="1" colspan="1">C10—C9—H9</td><td rowspan="1" colspan="1">121.3</td><td rowspan="1" colspan="1">Co1—O1—H2W</td><td rowspan="1" colspan="1">131.9</td></tr><tr><td rowspan="1" colspan="1">C8—C9—H9</td><td rowspan="1" colspan="1">121.3</td><td rowspan="1" colspan="1">H1W—O1—H2W</td><td rowspan="1" colspan="1">105.0</td></tr><tr><td rowspan="1" colspan="1">C11—C10—C9</td><td rowspan="1" colspan="1">119.38 (16)</td><td rowspan="1" colspan="1">C1—S1—C7</td><td rowspan="1" colspan="1">87.15 (7)</td></tr><tr><td rowspan="1" colspan="1">C11—C10—H10</td><td rowspan="1" colspan="1">120.3</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">N1—C2—C3—C4</td><td rowspan="1" colspan="1">−0.8 (2)</td><td rowspan="1" colspan="1">O1—Co1—N1—C2</td><td rowspan="1" colspan="1">91.44 (10)</td></tr><tr><td rowspan="1" colspan="1">C1<sup>i</sup>—C2—C3—C4</td><td rowspan="1" colspan="1">178.56 (14)</td><td rowspan="1" colspan="1">N1<sup>i</sup>—Co1—N1—C2</td><td rowspan="1" colspan="1">7.1 (4)</td></tr><tr><td rowspan="1" colspan="1">C2—C3—C4—C5</td><td rowspan="1" colspan="1">0.7 (2)</td><td rowspan="1" colspan="1">C2<sup>i</sup>—C1—N2—N3</td><td rowspan="1" colspan="1">179.69 (12)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C5—C6</td><td rowspan="1" colspan="1">0.0 (2)</td><td rowspan="1" colspan="1">S1—C1—N2—N3</td><td rowspan="1" colspan="1">−0.59 (16)</td></tr><tr><td rowspan="1" colspan="1">C4—C5—C6—N1</td><td rowspan="1" colspan="1">−0.7 (2)</td><td rowspan="1" colspan="1">C2<sup>i</sup>—C1—N2—Co1</td><td rowspan="1" colspan="1">2.91 (17)</td></tr><tr><td rowspan="1" colspan="1">N3—C7—C8—N4</td><td rowspan="1" colspan="1">−160.18 (14)</td><td rowspan="1" colspan="1">S1—C1—N2—Co1</td><td rowspan="1" colspan="1">−177.38 (6)</td></tr><tr><td rowspan="1" colspan="1">S1—C7—C8—N4</td><td rowspan="1" colspan="1">20.91 (18)</td><td rowspan="1" colspan="1">N2<sup>i</sup>—Co1—N2—C1</td><td rowspan="1" colspan="1">−137 (5)</td></tr><tr><td rowspan="1" colspan="1">N3—C7—C8—C9</td><td rowspan="1" colspan="1">20.5 (2)</td><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—N2—C1</td><td rowspan="1" colspan="1">89.03 (11)</td></tr><tr><td rowspan="1" colspan="1">S1—C7—C8—C9</td><td rowspan="1" colspan="1">−158.44 (12)</td><td rowspan="1" colspan="1">O1—Co1—N2—C1</td><td rowspan="1" colspan="1">−90.97 (11)</td></tr><tr><td rowspan="1" colspan="1">N4—C8—C9—C10</td><td rowspan="1" colspan="1">−0.5 (2)</td><td rowspan="1" colspan="1">N1<sup>i</sup>—Co1—N2—C1</td><td rowspan="1" colspan="1">−0.85 (10)</td></tr><tr><td rowspan="1" colspan="1">C7—C8—C9—C10</td><td rowspan="1" colspan="1">178.78 (14)</td><td rowspan="1" colspan="1">N1—Co1—N2—C1</td><td rowspan="1" colspan="1">179.15 (10)</td></tr><tr><td rowspan="1" colspan="1">C8—C9—C10—C11</td><td rowspan="1" colspan="1">0.5 (2)</td><td rowspan="1" colspan="1">N2<sup>i</sup>—Co1—N2—N3</td><td rowspan="1" colspan="1">47 (5)</td></tr><tr><td rowspan="1" colspan="1">C9—C10—C11—C12</td><td rowspan="1" colspan="1">0.1 (3)</td><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—N2—N3</td><td rowspan="1" colspan="1">−87.11 (12)</td></tr><tr><td rowspan="1" colspan="1">C10—C11—C12—N4</td><td rowspan="1" colspan="1">−0.8 (3)</td><td rowspan="1" colspan="1">O1—Co1—N2—N3</td><td rowspan="1" colspan="1">92.89 (12)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—N1—C2</td><td rowspan="1" colspan="1">0.7 (2)</td><td rowspan="1" colspan="1">N1<sup>i</sup>—Co1—N2—N3</td><td rowspan="1" colspan="1">−176.99 (13)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—N1—Co1</td><td rowspan="1" colspan="1">−174.93 (11)</td><td rowspan="1" colspan="1">N1—Co1—N2—N3</td><td rowspan="1" colspan="1">3.01 (13)</td></tr><tr><td rowspan="1" colspan="1">C3—C2—N1—C6</td><td rowspan="1" colspan="1">0.0 (2)</td><td rowspan="1" colspan="1">C8—C7—N3—N2</td><td rowspan="1" colspan="1">−178.29 (13)</td></tr><tr><td rowspan="1" colspan="1">C1<sup>i</sup>—C2—N1—C6</td><td rowspan="1" colspan="1">−179.34 (12)</td><td rowspan="1" colspan="1">S1—C7—N3—N2</td><td rowspan="1" colspan="1">0.69 (16)</td></tr><tr><td rowspan="1" colspan="1">C3—C2—N1—Co1</td><td rowspan="1" colspan="1">176.30 (11)</td><td rowspan="1" colspan="1">C1—N2—N3—C7</td><td rowspan="1" colspan="1">−0.07 (18)</td></tr><tr><td rowspan="1" colspan="1">C1<sup>i</sup>—C2—N1—Co1</td><td rowspan="1" colspan="1">−3.08 (15)</td><td rowspan="1" colspan="1">Co1—N2—N3—C7</td><td rowspan="1" colspan="1">176.07 (10)</td></tr><tr><td rowspan="1" colspan="1">N2—Co1—N1—C6</td><td rowspan="1" colspan="1">−2.87 (14)</td><td rowspan="1" colspan="1">C9—C8—N4—C12</td><td rowspan="1" colspan="1">−0.1 (2)</td></tr><tr><td rowspan="1" colspan="1">N2<sup>i</sup>—Co1—N1—C6</td><td rowspan="1" colspan="1">177.13 (14)</td><td rowspan="1" colspan="1">C7—C8—N4—C12</td><td rowspan="1" colspan="1">−179.41 (14)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—N1—C6</td><td rowspan="1" colspan="1">87.21 (13)</td><td rowspan="1" colspan="1">C11—C12—N4—C8</td><td rowspan="1" colspan="1">0.7 (2)</td></tr><tr><td rowspan="1" colspan="1">O1—Co1—N1—C6</td><td rowspan="1" colspan="1">−92.79 (13)</td><td rowspan="1" colspan="1">N2—C1—S1—C7</td><td rowspan="1" colspan="1">0.78 (11)</td></tr><tr><td rowspan="1" colspan="1">N1<sup>i</sup>—Co1—N1—C6</td><td rowspan="1" colspan="1">−177.1 (5)</td><td rowspan="1" colspan="1">C2<sup>i</sup>—C1—S1—C7</td><td rowspan="1" colspan="1">−179.52 (13)</td></tr><tr><td rowspan="1" colspan="1">N2—Co1—N1—C2</td><td rowspan="1" colspan="1">−178.64 (10)</td><td rowspan="1" colspan="1">N3—C7—S1—C1</td><td rowspan="1" colspan="1">−0.86 (12)</td></tr><tr><td rowspan="1" colspan="1">N2<sup>i</sup>—Co1—N1—C2</td><td rowspan="1" colspan="1">1.36 (10)</td><td rowspan="1" colspan="1">C8—C7—S1—C1</td><td rowspan="1" colspan="1">178.15 (13)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—N1—C2</td><td rowspan="1" colspan="1">−88.56 (10)</td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr></table></table-wrap><p>Symmetry codes: (i) −<italic>x</italic>+1, −<italic>y</italic>+2, −<italic>z</italic>.</p></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, °)</title><table-wrap position="anchor" id="d1e2576"><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">O1—H1W···F1<sup>ii</sup></td><td rowspan="1" colspan="1">0.86</td><td rowspan="1" colspan="1">1.88</td><td rowspan="1" colspan="1">2.7014 (16)</td><td rowspan="1" colspan="1">161</td></tr><tr><td rowspan="1" colspan="1">O1—H2W···F4</td><td rowspan="1" colspan="1">0.86</td><td rowspan="1" colspan="1">1.94</td><td rowspan="1" colspan="1">2.7927 (16)</td><td rowspan="1" colspan="1">172</td></tr></table></table-wrap><p>Symmetry codes: (ii) −<italic>x</italic>+3/2, <italic>y</italic>+1/2, −<italic>z</italic>+1/2.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Bentiss, F., Lagrenée, M., Vezin, H., Wignacourt, J. P. & Holt, E. M. (2004). <italic>Polyhedron</italic>, <bold>23</bold>, 1903—1907.</mixed-citation></ref><ref id="bb2"><mixed-citation publication-type="other">Bentiss, F., Lagrenée, M., Wignacourt, J. P. & Holt, E. M. (2002). <italic>Polyhedron</italic>, <bold>21</bold>, 403—408.</mixed-citation></ref><ref id="bb3"><mixed-citation publication-type="other">Bruker (2005). <italic>APEX2</italic>, <italic>SAINT</italic> and <italic>SADABS</italic> Bruker AXS Inc., Madison, Wisconsin, USA.</mixed-citation></ref><ref id="bb4"><mixed-citation publication-type="other">Farrugia, L. J. (1997). <italic>J. Appl. Cryst.</italic>
<bold>30</bold>, 565.</mixed-citation></ref><ref id="bb5"><mixed-citation publication-type="other">Farrugia, L. J. (1999). <italic>J. Appl. Cryst.</italic>
<bold>32</bold>, 837–838.</mixed-citation></ref><ref id="bb6"><mixed-citation publication-type="other">Lebrini, M., Bentiss, F. & Lagrenée, M. (2005). <italic>J. Heterocycl. Chem.</italic>
<bold>42</bold>, 991–994.</mixed-citation></ref><ref id="bb7"><mixed-citation publication-type="other">Sheldrick, G. M. (2008). <italic>Acta Cryst.</italic> A<bold>64</bold>, 112–122.</mixed-citation></ref><ref id="bb8"><mixed-citation publication-type="other">Zheng, X.-F., Wan, X.-S., Liu, W., Niu, C.-Y. & Kou, C.-H. (2006). <italic>Z. Kristallogr.</italic>
<bold>221</bold>, 543–544.</mixed-citation></ref></ref-list></back><floats-group><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Hydrogen-bond geometry (Å, °)</title></caption><table frame="hsides" rules="groups"><thead valign="bottom"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">H⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H⋯<italic>A</italic></th></tr></thead><tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1—H1<italic>W</italic>⋯F1<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.86</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.88</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.7014 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">161</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1—H2<italic>W</italic>⋯F4</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.86</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.94</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.7927 (16)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">172</td></tr></tbody></table><table-wrap-foot><p>Symmetry code: (i) <inline-formula><inline-graphic xlink:href="e-67-0m834-efi2.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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