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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">A one-dimensional polymeric cobalt(III)–potassium complex with 18-crown-6, cyanide and porphyrinate ligands</title><author><name sortKey="Belghith, Yassine" sort="Belghith, Yassine" uniqKey="Belghith Y" first="Yassine" last="Belghith">Yassine Belghith</name><affiliation><nlm:aff id="a">Laboratoire de Physico-chimie des Matériaux, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 Monastir, University of Monastir,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Toumi, Hamza" sort="Toumi, Hamza" uniqKey="Toumi H" first="Hamza" last="Toumi">Hamza Toumi</name><affiliation><nlm:aff id="a">Laboratoire de Physico-chimie des Matériaux, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 Monastir, University of Monastir,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Daran, Jean Claude" sort="Daran, Jean Claude" uniqKey="Daran J" first="Jean-Claude" last="Daran">Jean-Claude Daran</name><affiliation><nlm:aff id="b">Laboratoire de Chimie de Coordination CNRS UPR 8241, 205 Route de Narbonne, 31077 Toulouse Cedex 04,<country>France</country></nlm:aff></affiliation></author><author><name sortKey="Nasri, Habib" sort="Nasri, Habib" uniqKey="Nasri H" first="Habib" last="Nasri">Habib Nasri</name><affiliation><nlm:aff id="a">Laboratoire de Physico-chimie des Matériaux, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 Monastir, University of Monastir,<country>Tunisia</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">24764938</idno><idno type="pmc">3998383</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998383</idno><idno type="RBID">PMC:3998383</idno><idno type="doi">10.1107/S1600536814003596</idno><date when="2014">2014</date><idno type="wicri:Area/Pmc/Corpus">000378</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000378</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">A one-dimensional polymeric cobalt(III)–potassium complex with 18-crown-6, cyanide and porphyrinate ligands</title><author><name sortKey="Belghith, Yassine" sort="Belghith, Yassine" uniqKey="Belghith Y" first="Yassine" last="Belghith">Yassine Belghith</name><affiliation><nlm:aff id="a">Laboratoire de Physico-chimie des Matériaux, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 Monastir, University of Monastir,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Toumi, Hamza" sort="Toumi, Hamza" uniqKey="Toumi H" first="Hamza" last="Toumi">Hamza Toumi</name><affiliation><nlm:aff id="a">Laboratoire de Physico-chimie des Matériaux, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 Monastir, University of Monastir,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Daran, Jean Claude" sort="Daran, Jean Claude" uniqKey="Daran J" first="Jean-Claude" last="Daran">Jean-Claude Daran</name><affiliation><nlm:aff id="b">Laboratoire de Chimie de Coordination CNRS UPR 8241, 205 Route de Narbonne, 31077 Toulouse Cedex 04,<country>France</country></nlm:aff></affiliation></author><author><name sortKey="Nasri, Habib" sort="Nasri, Habib" uniqKey="Nasri H" first="Habib" last="Nasri">Habib Nasri</name><affiliation><nlm:aff id="a">Laboratoire de Physico-chimie des Matériaux, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 Monastir, University of Monastir,<country>Tunisia</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="2014">2014</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>The reaction of Co<sup>II</sup>(TpivPP) {TpivPP is the dianion of 5,10,15,20-tetrakis[2-(2,2-dimethylpropanamido)phenyl]porphyrin} with an excess of KCN salts and an excess of the 18-crown-6 in chlorobenzene leads to the polymeric title compound <italic>catena</italic>-poly[[dicyanido-2κ<sup>2</sup><italic>C</italic>-(1,4,7,10,13,16-hexaoxacyclooctadecane-1κ<sup>6</sup><italic>O</italic>){μ<sub>3</sub>-(2α,2β)-5,10,15,20-tetrakis[2-(2,2-dimethylpropanamido)phenyl]porphyrinato-1κ<italic>O</italic><sup>5</sup>:2κ<sup>4</sup><italic>N</italic>,<italic>N</italic>′,<italic>N</italic>′′,<italic>N</italic>′′′:1′κ<italic>O</italic><sup>15</sup>}cobalt(III)potassium] dihydrate], {[CoK(CN)<sub>2</sub>(C<sub>12</sub>H<sub>24</sub>O<sub>6</sub>)(C<sub>64</sub>H<sub>64</sub>N<sub>8</sub>O<sub>4</sub>]·2H<sub>2</sub>O}<sub><italic>n</italic></sub>. The Co<sup>III</sup> ion lies on an inversion center, and the asymmetric unit contains one half of a [Co<sup>III</sup>(2α,2β-TpivPP)(CN)<sub>2</sub>]<sup>−</sup> ion complex and one half of a [K(18-C-6]<sup>+</sup> counter-ion (18-C-6 is 1,4,7,10,13,16-hexaoxacyclooctadecane), where the K<sup>I</sup> ion lies on an inversion center. The Co<sup>III</sup> ion is hexacoordinated by two C-bonded axial cyanide ligands and the four pyrrole N atoms of the porphyrin ligand. The K<sup>I</sup> ion is chelated by the six O atoms of the 18-crown-6 molecule and is further coordinated by two O atoms of pivalamido groups of the porphyrin ligands, leading to the formation of polymeric chains running along [011]. In the crystal, the polymeric chains and the lattice water molecules are linked by N—H⋯O and O—H⋯N hydrogen bonds, as well as weak C—H⋯O, O—H⋯π and C—H⋯π interactions into a three-dimensional supramolecular architecture.</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></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">24764938</article-id><article-id pub-id-type="pmc">3998383</article-id><article-id pub-id-type="publisher-id">xu5770</article-id><article-id pub-id-type="doi">10.1107/S1600536814003596</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536814003596</article-id><article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject></subj-group></article-categories><title-group><article-title>A one-dimensional polymeric cobalt(III)–potassium complex with 18-crown-6, cyanide and porphyrinate ligands</article-title><alt-title><italic>[CoK(CN)<sub>2</sub>(C<sub>12</sub>H<sub>24</sub>O<sub>6</sub>)(C<sub>64</sub>H<sub>64</sub>N<sub>8</sub>O<sub>4</sub>]·2H<sub>2</sub>O</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Belghith</surname><given-names>Yassine</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Toumi</surname><given-names>Hamza</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Daran</surname><given-names>Jean-Claude</given-names></name><xref ref-type="aff" rid="b">b</xref></contrib><contrib contrib-type="author"><name><surname>Nasri</surname><given-names>Habib</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><aff id="a"><label>a</label>Laboratoire de Physico-chimie des Matériaux, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 Monastir, University of Monastir,<country>Tunisia</country></aff><aff id="b"><label>b</label>Laboratoire de Chimie de Coordination CNRS UPR 8241, 205 Route de Narbonne, 31077 Toulouse Cedex 04,<country>France</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>hnasri1@gmail.com</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>3</month><year>2014</year></pub-date><pub-date pub-type="epub"><day>26</day><month>2</month><year>2014</year></pub-date><pub-date pub-type="pmc-release"><day>26</day><month>2</month><year>2014</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>70</volume><issue>Pt 3</issue><issue-id pub-id-type="publisher-id">e140300</issue-id><fpage>m104</fpage><lpage>m105</lpage><history><date date-type="received"><day>06</day><month>2</month><year>2014</year></date><date date-type="accepted"><day>17</day><month>2</month><year>2014</year></date></history><permissions><copyright-statement>© Belghith et al. 2014</copyright-statement><copyright-year>2014</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/S1600536814003596">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>The reaction of Co<sup>II</sup>(TpivPP) {TpivPP is the dianion of 5,10,15,20-tetrakis[2-(2,2-dimethylpropanamido)phenyl]porphyrin} with an excess of KCN salts and an excess of the 18-crown-6 in chlorobenzene leads to the polymeric title compound <italic>catena</italic>-poly[[dicyanido-2κ<sup>2</sup><italic>C</italic>-(1,4,7,10,13,16-hexaoxacyclooctadecane-1κ<sup>6</sup><italic>O</italic>){μ<sub>3</sub>-(2α,2β)-5,10,15,20-tetrakis[2-(2,2-dimethylpropanamido)phenyl]porphyrinato-1κ<italic>O</italic><sup>5</sup>:2κ<sup>4</sup><italic>N</italic>,<italic>N</italic>′,<italic>N</italic>′′,<italic>N</italic>′′′:1′κ<italic>O</italic><sup>15</sup>}cobalt(III)potassium] dihydrate], {[CoK(CN)<sub>2</sub>(C<sub>12</sub>H<sub>24</sub>O<sub>6</sub>)(C<sub>64</sub>H<sub>64</sub>N<sub>8</sub>O<sub>4</sub>]·2H<sub>2</sub>O}<sub><italic>n</italic></sub>. The Co<sup>III</sup> ion lies on an inversion center, and the asymmetric unit contains one half of a [Co<sup>III</sup>(2α,2β-TpivPP)(CN)<sub>2</sub>]<sup>−</sup> ion complex and one half of a [K(18-C-6]<sup>+</sup> counter-ion (18-C-6 is 1,4,7,10,13,16-hexaoxacyclooctadecane), where the K<sup>I</sup> ion lies on an inversion center. The Co<sup>III</sup> ion is hexacoordinated by two C-bonded axial cyanide ligands and the four pyrrole N atoms of the porphyrin ligand. The K<sup>I</sup> ion is chelated by the six O atoms of the 18-crown-6 molecule and is further coordinated by two O atoms of pivalamido groups of the porphyrin ligands, leading to the formation of polymeric chains running along [011]. In the crystal, the polymeric chains and the lattice water molecules are linked by N—H⋯O and O—H⋯N hydrogen bonds, as well as weak C—H⋯O, O—H⋯π and C—H⋯π interactions into a three-dimensional supramolecular architecture.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature </title><p>For the synthesis, see: Collman <italic>et al.</italic> (1978<xref ref-type="bibr" rid="bb6"> ▶</xref>). For related structures, see: Iimuna <italic>et al.</italic> (1988<xref ref-type="bibr" rid="bb9"> ▶</xref>); Hoshino <italic>et al.</italic> (2000<xref ref-type="bibr" rid="bb8"> ▶</xref>); Konarev <italic>et al.</italic> (2003<xref ref-type="bibr" rid="bb10"> ▶</xref>); Ali <italic>et al.</italic> (2011<xref ref-type="bibr" rid="bb2"> ▶</xref>); Pratt (1972<xref ref-type="bibr" rid="bb12"> ▶</xref>); Li <italic>et al.</italic> (2010<xref ref-type="bibr" rid="bb11"> ▶</xref>). For a description of the Cambridge Structural Database, see: Allen (2002<xref ref-type="bibr" rid="bb3"> ▶</xref>).<chem-struct id="scheme1"><graphic xlink:href="e-70-0m104-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" id="l1"><list-item><p>[CoK(CN)<sub>2</sub>(C<sub>12</sub>H<sub>24</sub>O<sub>6</sub>)(C<sub>64</sub>H<sub>64</sub>N<sub>8</sub>O<sub>4</sub>]·2H<sub>2</sub>O</p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 1459.70</p></list-item><list-item><p>Triclinic, <inline-formula><inline-graphic xlink:href="e-70-0m104-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 9.1885 (3) Å</p></list-item><list-item><p><italic>b</italic> = 14.4631 (4) Å</p></list-item><list-item><p><italic>c</italic> = 14.6845 (4) Å</p></list-item><list-item><p>α = 98.342 (2)°</p></list-item><list-item><p>β = 102.170 (2)°</p></list-item><list-item><p>γ = 93.101 (2)°</p></list-item><list-item><p><italic>V</italic> = 1880.20 (10) Å<sup>3</sup></p></list-item><list-item><p><italic>Z</italic> = 1</p></list-item><list-item><p>Mo <italic>K</italic>α radiation</p></list-item><list-item><p>μ = 0.35 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 180 K</p></list-item><list-item><p>0.48 × 0.40 × 0.30 mm</p></list-item></list></p></sec><sec id="sec2.1.2"><title>Data collection </title><p><list list-type="simple" id="l2"><list-item><p>Agilent Xcalibur (Eos, Gemini ultra) diffractometer</p></list-item><list-item><p>Absorption correction: multi-scan (<italic>CrysAlis PRO</italic>; Agilent, 2012<xref ref-type="bibr" rid="bb1"> ▶</xref>) <italic>T</italic><sub>min</sub> = 0.86, <italic>T</italic><sub>max</sub> = 0.90</p></list-item><list-item><p>38025 measured reflections</p></list-item><list-item><p>7400 independent reflections</p></list-item><list-item><p>5986 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.034</p></list-item></list></p></sec><sec id="sec2.1.3"><title>Refinement </title><p><list list-type="simple" id="l3"><list-item><p><italic>R</italic>[<italic>F</italic><sup>2</sup> > 2σ(<italic>F</italic><sup>2</sup>)] = 0.036</p></list-item><list-item><p><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.105</p></list-item><list-item><p><italic>S</italic> = 1.07</p></list-item><list-item><p>7400 reflections</p></list-item><list-item><p>475 parameters</p></list-item><list-item><p>2 restraints</p></list-item><list-item><p>H atoms treated by a mixture of independent and constrained refinement</p></list-item><list-item><p>Δρ<sub>max</sub> = 0.38 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −0.26 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e768"><title></title><p>Data collection: <italic>CrysAlis PRO</italic> (Agilent, 2012<xref ref-type="bibr" rid="bb1"> ▶</xref>); cell refinement: <italic>CrysAlis PRO</italic>; data reduction: <italic>CrysAlis PRO</italic>; program(s) used to solve structure: <italic>SIR2004</italic> (Burla <italic>et al.</italic>, 2005<xref ref-type="bibr" rid="bb4"> ▶</xref>); program(s) used to refine structure: <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb13"> ▶</xref>); molecular graphics: <italic>ORTEPIII</italic> (Burnett & Johnson, 1996<xref ref-type="bibr" rid="bb5"> ▶</xref>) and <italic>ORTEP-3 for Windows</italic> (Farrugia, 2012<xref ref-type="bibr" rid="bb7"> ▶</xref>); software used to prepare material for publication: <italic>WinGX</italic> (Farrugia, 2012<xref ref-type="bibr" rid="bb7"> ▶</xref>).</p></sec></sec><sec sec-type="supplementary-material"><title>Supplementary Material</title><supplementary-material content-type="local-data"><p>Crystal structure: contains datablock(s) I, New_Global_Publ_Block. DOI: <ext-link ext-link-type="uri" xlink:href="http://dx.doi.org/10.1107/S1600536814003596/xu5770sup1.cif">10.1107/S1600536814003596/xu5770sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-70-0m104-sup1.cif" xlink:type="simple" id="d35e149" position="anchor"></media></supplementary-material><supplementary-material content-type="local-data"><p>Structure factors: contains datablock(s) I. DOI: <ext-link ext-link-type="uri" xlink:href="http://dx.doi.org/10.1107/S1600536814003596/xu5770Isup2.hkl">10.1107/S1600536814003596/xu5770Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-70-0m104-Isup2.hkl" xlink:type="simple" id="d35e156" position="anchor"></media></supplementary-material><supplementary-material content-type="local-data"><p>CCDC reference: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/cr.cgi?rm=csd&csdid=987431">987431</ext-link></p></supplementary-material><supplementary-material content-type="local-data"><p>Additional supporting information: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendsupfiles?xu5770&file=xu5770sup0.html&mime=text/html"> crystallographic information</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendcif?xu5770sup1&Qmime=cif">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?xu5770&checkcif=yes">checkCIF report</ext-link></p></supplementary-material></sec></body><back><fn-group><fn id="fnu1"><p>Supporting information for this paper is available from the IUCr electronic archives (Reference: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendsup?xu5770">XU5770</ext-link>).</p></fn></fn-group><ack><p>The authors gratefully acknowledge financial support from the Ministry of Higher Education and Scientific Research of Tunisia.</p></ack><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>1. Comment </title><p>In the Cambridge Structural Database (CSD, Version 5.35; Allen, 2002)
there are
more than ninety structures of cyano-metalloporphyrins. This large number of
structures reflects the importance of this type of compounds. Nevertheless,
only one structure of cyano-porphyrin species with a cobalt as central ion is
known (Hoshino <italic>et al.</italic>., 2000). The cyano-cobalt porphyrin
derivatives
are good model for the B12 vitamin called cobalamin, which is a cobalt
porphyrin-like protein responsible, inter alia, of the formation of blood.</p><p>We reports herein the crystal structure of the
poly[(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium(+)(dicyano)(2<italic>α</italic>,2<italic>β</italic>-5,10,15,20-tetrakis[2-(2,2-dimethylpropanamido)-phenyl]porphyrinato-κ<sup>4</sup>N,N',N'',N''')cobaltate(III) dihydrate] with
formula{[K(18-C-6)][Co<sup>III</sup>(2α,2β-TpivPP)(CN)<sub>2</sub>].2H<sub>2</sub>O}<sub>n</sub>.</p><p>In this complex, the cobalt is coordinated to the four N atoms of the porphyrin
ring and the carbons of the two trans cyano axial ligands (Fig. 1).</p><p>It has been noticed that there is a relationship between the ruffling of the
porphyrinato core and the mean equatorial Co—N<sub>p</sub> distance; the porphyrinato
core is ruffled as the Co—N<sub>p</sub> distance decreases (Iimuna <italic>et al.</italic>,
1988). Indeed, for the very ruffled structure [Co<sup>II</sup>(TPP)] (Konarev
<italic>et
al.</italic>, 2003) the Co—N<sub>p</sub> bond length value is 1.923 (4) Å while
the
practically planar porphyrin core of the ion complex
[Co<sup>III</sup>(OEP)(NO<sub>2</sub>)<sub>2</sub>]<sup>-</sup> (OEP is the dianion of the octaethylporphyrin; Ali
<italic>et al.</italic>, 2011) presents a Co—N<sub>p</sub> distance of 1.988 (2) Å.
Therefore, the Co—N<sub>p</sub> bond length in the title complex [1.9844 (14) Å] is
normal for a cobalt planar porphyrin species. It is noteworthy that the
related dicyano-cobalt(III) derivative</p><p>{[K(18-C-6)H<sub>2</sub>O]<sub>2</sub>[(CN)<sub>2</sub>Co<sup>III</sup>(TPP)]}[(CN)<sub>2</sub>Co<sup>III</sup>(TPP)].C<sub>7</sub>H<sub>8</sub>(Hoshino <italic>et al.</italic>, 2000) exhibits a very short Co<sup>__</sup>N<sub>p</sub> distance
[1.93 (1) Å] which is in accordance with a very ruffled porphyrin core.</p><p>The Co—C(cyano) bond length value [1.9129 (18) Å] is very close to that of
vitamin B12 (1.92 Å ) (Pratt, 1972). This distances is slightly
shorter
compared to those of the related dicyano-cobalt species mentioned above
[Co—C(CN) = 1.98 (2) Å and 1.94 (2) Å].</p><p>The potassium anion is coordinated to the six oxygen atoms of the 18-crown-6
where the K—O bond length values are in the range [2.7505 (13) Å -
2.8633 (13) Å]. This cation is also linked to the oxygen O2 of one pivalamido
group of the 2α,2β-TpivPP porphyrin with a K<sup>__</sup>O2 distance of 2.7789 (15) Å leading to a 1D coordination polymer. One water molecule is linked to the
nitrogen atom (N3) of one pivalamido group and the nitrogen N5 of the cyano
axial ligand via the two intramolecular hydrogen bonds N3-HN3···O6 [2.966 (3) Å] and O6-H1O6···N5 [2.810 (3) Å].</p><p>The crystal packing features weak C—H···π interactions between the 1D
polymer chains (Table 1 and Fig. 2).</p><p>An interesting phenomenon concerning the structure title compound where the
porphyrin starting material is the atropisomer α,α,α,α-TpivPP but the
final product contains the 2<italic>α</italic>,2<italic>β</italic>-TpivPP atropisomer in the
polymer {[K(18-C-6)][Co<sup>III</sup>(2α,2β-TpivPP)(CN)<sub>2</sub>].2H<sub>2</sub>O}<sub>n</sub>. This kind of
stereoisomerism of the TpivPP porphyrin was mentioned in the literature (Li
<italic>et al.</italic>, 2010).</p></sec><sec id="experimental"><title>2. Experimental </title><p>To a solution of [Co<sup>II</sup>(TpivPP)] (Collman <italic>et al.</italic>, 1978) (100 mg,
0.067 mmol) in chlorobenzene (10 mL) was added an excess of 18-crown-6 (150 mg,
0.567 mmol) and potassium cyanide (100 mg, 0.378 mmol). A rapid color change
from orange-red to green occurred. The resulting material was crystallized by
diffusion of hexanes through the chlorobenzene solution which yields
{[K(18-C-6)][Co<sup>III</sup>(2α,2β-TpivPP)(CN)<sub>2</sub>].2H<sub>2</sub>O}<sub>n</sub> crystals as synthesis
product.</p></sec><sec id="refinement"><title>3. Refinement </title><p>The two hydrogens of the water molecule were found in the difference Fourier
map and were included in the refinement using restraints (O-H = 0.85 (1) Å)
with U<sub>iso</sub>(H) = 1.2U<sub>eq</sub>(O6). Other H atoms attached to C and N atoms were
fixed geometrically and treated as riding with C—H = 0.99 Å (methylene),
0.95 Å (aromatic) and 0.98 Å with <italic>U</italic><sub>iso</sub>(H) =
1.2<italic>U</italic><sub>eq</sub>(C<sub>aromatic, methylene, methyl</sub>) and N—H = 0.88 Å with
<italic>U</italic><sub>iso</sub>(H) = 1.2<italic>U</italic><sub>eq</sub>(N).</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>An ORTEP view of the molecular structure of the title molecule with the atom-numbering. Displacement ellipsoids are drawn at 50%. The H atoms have been omitted for clarity.</p></caption><graphic xlink:href="e-70-0m104-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>The crystal structure of the title compound plotted in projection along [100]. H atoms have been omitted.</p></caption><graphic xlink:href="e-70-0m104-fig2"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e345"><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">[CoK(CN)<sub>2</sub>(C<sub>12</sub>H<sub>24</sub>O<sub>6</sub>)(C<sub>64</sub>H<sub>64</sub>N<sub>8</sub>O<sub>4</sub>]·2H<sub>2</sub>O</td><td rowspan="1" colspan="1"><italic>Z</italic> = 1</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 1459.70</td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 772</td></tr><tr><td rowspan="1" colspan="1">Triclinic, <italic>P</italic>1</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 1.289 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">Hall symbol: -P 1</td><td rowspan="1" colspan="1">Mo <italic>K</italic>α radiation, λ = 0.71073 Å</td></tr><tr><td rowspan="1" colspan="1"><italic>a</italic> = 9.1885 (3) Å</td><td rowspan="1" colspan="1">Cell parameters from 7400 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 14.4631 (4) Å</td><td rowspan="1" colspan="1">θ = 2.9–26.1°</td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 14.6845 (4) Å</td><td rowspan="1" colspan="1">µ = 0.35 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1">α = 98.342 (2)°</td><td rowspan="1" colspan="1"><italic>T</italic> = 180 K</td></tr><tr><td rowspan="1" colspan="1">β = 102.170 (2)°</td><td rowspan="1" colspan="1">Prism, dark purple</td></tr><tr><td rowspan="1" colspan="1">γ = 93.101 (2)°</td><td rowspan="1" colspan="1">0.48 × 0.40 × 0.30 mm</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 1880.20 (10) Å<sup>3</sup></td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e498"><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">Agilent Xcalibur (Eos, Gemini ultra) diffractometer</td><td rowspan="1" colspan="1">7400 independent reflections</td></tr><tr><td rowspan="1" colspan="1">Radiation source: Enhance (Mo) X-ray Source</td><td rowspan="1" colspan="1">5986 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> = 0.034</td></tr><tr><td rowspan="1" colspan="1">Detector resolution: 16.1978 pixels mm<sup>-1</sup></td><td rowspan="1" colspan="1">θ<sub>max</sub> = 26.0°, θ<sub>min</sub> = 3.0°</td></tr><tr><td rowspan="1" colspan="1">ω scans</td><td rowspan="1" colspan="1"><italic>h</italic> = −11→11</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: multi-scan (<italic>CrysAlis PRO</italic>; Agilent, 2012)</td><td rowspan="1" colspan="1"><italic>k</italic> = −17→17</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.86, <italic>T</italic><sub>max</sub> = 0.90</td><td rowspan="1" colspan="1"><italic>l</italic> = −18→18</td></tr><tr><td rowspan="1" colspan="1">38025 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="d1e618"><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>)] = 0.036</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>) = 0.105</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> = 1.07</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.0598<italic>P</italic>)<sup>2</sup> + 0.4188<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">7400 reflections</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> = 0.001</td></tr><tr><td rowspan="1" colspan="1">475 parameters</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 0.38 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">2 restraints</td><td rowspan="1" colspan="1">Δρ<sub>min</sub> = −0.26 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="d1e776"><table rules="all" frame="box" style="table-layout:fixed"><tr><td rowspan="1" colspan="1">Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.</td></tr><tr><td rowspan="1" colspan="1">Refinement. Refinement of <italic>F</italic>^2^ 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>^2^, 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>^2^. The threshold expression
of <italic>F</italic>^2^ > σ(<italic>F</italic>^2^) 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>^2^ 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="d1e862"><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">0.5000</td><td rowspan="1" colspan="1">1.0000</td><td rowspan="1" colspan="1">1.0000</td><td rowspan="1" colspan="1">0.02133 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.52932 (15)</td><td rowspan="1" colspan="1">0.88932 (9)</td><td rowspan="1" colspan="1">1.06541 (9)</td><td rowspan="1" colspan="1">0.0234 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.39217 (15)</td><td rowspan="1" colspan="1">0.91778 (9)</td><td rowspan="1" colspan="1">0.88238 (10)</td><td rowspan="1" colspan="1">0.0241 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N3</td><td rowspan="1" colspan="1">0.94155 (17)</td><td rowspan="1" colspan="1">0.88392 (11)</td><td rowspan="1" colspan="1">1.27847 (11)</td><td rowspan="1" colspan="1">0.0329 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">HN3</td><td rowspan="1" colspan="1">0.9590</td><td rowspan="1" colspan="1">0.9249</td><td rowspan="1" colspan="1">1.2424</td><td rowspan="1" colspan="1">0.039*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N4</td><td rowspan="1" colspan="1">0.57697 (19)</td><td rowspan="1" colspan="1">0.65256 (12)</td><td rowspan="1" colspan="1">0.83577 (12)</td><td rowspan="1" colspan="1">0.0397 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">HN4</td><td rowspan="1" colspan="1">0.6294</td><td rowspan="1" colspan="1">0.6952</td><td rowspan="1" colspan="1">0.8815</td><td rowspan="1" colspan="1">0.048*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N5</td><td rowspan="1" colspan="1">0.7928 (2)</td><td rowspan="1" colspan="1">0.97203 (13)</td><td rowspan="1" colspan="1">0.93683 (14)</td><td rowspan="1" colspan="1">0.0464 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.97516 (19)</td><td rowspan="1" colspan="1">0.73834 (11)</td><td rowspan="1" colspan="1">1.31093 (12)</td><td rowspan="1" colspan="1">0.0533 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.5711 (2)</td><td rowspan="1" colspan="1">0.57652 (13)</td><td rowspan="1" colspan="1">0.69039 (11)</td><td rowspan="1" colspan="1">0.0646 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.66304 (19)</td><td rowspan="1" colspan="1">0.96624 (12)</td><td rowspan="1" colspan="1">1.22370 (12)</td><td rowspan="1" colspan="1">0.0265 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.60058 (19)</td><td rowspan="1" colspan="1">0.88825 (12)</td><td rowspan="1" colspan="1">1.15701 (12)</td><td rowspan="1" colspan="1">0.0252 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.6008 (2)</td><td rowspan="1" colspan="1">0.79372 (13)</td><td rowspan="1" colspan="1">1.17555 (13)</td><td rowspan="1" colspan="1">0.0316 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3</td><td rowspan="1" colspan="1">0.6432</td><td rowspan="1" colspan="1">0.7742</td><td rowspan="1" colspan="1">1.2337</td><td rowspan="1" colspan="1">0.038*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.5306 (2)</td><td rowspan="1" colspan="1">0.73807 (12)</td><td rowspan="1" colspan="1">1.09608 (13)</td><td rowspan="1" colspan="1">0.0315 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4</td><td rowspan="1" colspan="1">0.5144</td><td rowspan="1" colspan="1">0.6716</td><td rowspan="1" colspan="1">1.0869</td><td rowspan="1" colspan="1">0.038*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.48427 (19)</td><td rowspan="1" colspan="1">0.79756 (12)</td><td rowspan="1" colspan="1">1.02721 (12)</td><td rowspan="1" colspan="1">0.0253 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.40387 (19)</td><td rowspan="1" colspan="1">0.76506 (12)</td><td rowspan="1" colspan="1">0.93650 (12)</td><td rowspan="1" colspan="1">0.0262 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.36008 (19)</td><td rowspan="1" colspan="1">0.82279 (12)</td><td rowspan="1" colspan="1">0.87009 (12)</td><td rowspan="1" colspan="1">0.0264 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.2772 (2)</td><td rowspan="1" colspan="1">0.78898 (13)</td><td rowspan="1" colspan="1">0.77591 (13)</td><td rowspan="1" colspan="1">0.0330 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H8</td><td rowspan="1" colspan="1">0.2400</td><td rowspan="1" colspan="1">0.7259</td><td rowspan="1" colspan="1">0.7503</td><td rowspan="1" colspan="1">0.040*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.2623 (2)</td><td rowspan="1" colspan="1">0.86297 (13)</td><td rowspan="1" colspan="1">0.73112 (13)</td><td rowspan="1" colspan="1">0.0331 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H9</td><td rowspan="1" colspan="1">0.2128</td><td rowspan="1" colspan="1">0.8623</td><td rowspan="1" colspan="1">0.6673</td><td rowspan="1" colspan="1">0.040*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.33430 (19)</td><td rowspan="1" colspan="1">0.94339 (12)</td><td rowspan="1" colspan="1">0.79678 (12)</td><td rowspan="1" colspan="1">0.0260 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.7262 (2)</td><td rowspan="1" colspan="1">0.95246 (12)</td><td rowspan="1" colspan="1">1.32261 (12)</td><td rowspan="1" colspan="1">0.0303 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.6505 (2)</td><td rowspan="1" colspan="1">0.98329 (15)</td><td rowspan="1" colspan="1">1.39281 (14)</td><td rowspan="1" colspan="1">0.0403 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H12</td><td rowspan="1" colspan="1">0.5619</td><td rowspan="1" colspan="1">1.0140</td><td rowspan="1" colspan="1">1.3770</td><td rowspan="1" colspan="1">0.048*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C13</td><td rowspan="1" colspan="1">0.7022 (3)</td><td rowspan="1" colspan="1">0.96996 (16)</td><td rowspan="1" colspan="1">1.48480 (15)</td><td rowspan="1" colspan="1">0.0467 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H13</td><td rowspan="1" colspan="1">0.6494</td><td rowspan="1" colspan="1">0.9909</td><td rowspan="1" colspan="1">1.5319</td><td rowspan="1" colspan="1">0.056*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C14</td><td rowspan="1" colspan="1">0.8304 (3)</td><td rowspan="1" colspan="1">0.92624 (16)</td><td rowspan="1" colspan="1">1.50768 (14)</td><td rowspan="1" colspan="1">0.0470 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H14</td><td rowspan="1" colspan="1">0.8657</td><td rowspan="1" colspan="1">0.9165</td><td rowspan="1" colspan="1">1.5709</td><td rowspan="1" colspan="1">0.056*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C15</td><td rowspan="1" colspan="1">0.9088 (2)</td><td rowspan="1" colspan="1">0.89617 (14)</td><td rowspan="1" colspan="1">1.43992 (14)</td><td rowspan="1" colspan="1">0.0394 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H15</td><td rowspan="1" colspan="1">0.9978</td><td rowspan="1" colspan="1">0.8661</td><td rowspan="1" colspan="1">1.4566</td><td rowspan="1" colspan="1">0.047*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C16</td><td rowspan="1" colspan="1">0.8571 (2)</td><td rowspan="1" colspan="1">0.91008 (13)</td><td rowspan="1" colspan="1">1.34684 (13)</td><td rowspan="1" colspan="1">0.0310 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C17</td><td rowspan="1" colspan="1">0.9971 (2)</td><td rowspan="1" colspan="1">0.79926 (14)</td><td rowspan="1" colspan="1">1.26544 (14)</td><td rowspan="1" colspan="1">0.0355 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C18</td><td rowspan="1" colspan="1">1.0893 (2)</td><td rowspan="1" colspan="1">0.78598 (16)</td><td rowspan="1" colspan="1">1.18982 (14)</td><td rowspan="1" colspan="1">0.0421 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C19</td><td rowspan="1" colspan="1">1.1415 (3)</td><td rowspan="1" colspan="1">0.68749 (19)</td><td rowspan="1" colspan="1">1.18373 (18)</td><td rowspan="1" colspan="1">0.0592 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H19A</td><td rowspan="1" colspan="1">1.2030</td><td rowspan="1" colspan="1">0.6799</td><td rowspan="1" colspan="1">1.2449</td><td rowspan="1" colspan="1">0.089*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H19B</td><td rowspan="1" colspan="1">1.2006</td><td rowspan="1" colspan="1">0.6780</td><td rowspan="1" colspan="1">1.1354</td><td rowspan="1" colspan="1">0.089*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H19C</td><td rowspan="1" colspan="1">1.0544</td><td rowspan="1" colspan="1">0.6412</td><td rowspan="1" colspan="1">1.1670</td><td rowspan="1" colspan="1">0.089*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C20</td><td rowspan="1" colspan="1">0.9932 (3)</td><td rowspan="1" colspan="1">0.7967 (2)</td><td rowspan="1" colspan="1">1.09392 (16)</td><td rowspan="1" colspan="1">0.0614 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H20A</td><td rowspan="1" colspan="1">0.9085</td><td rowspan="1" colspan="1">0.7486</td><td rowspan="1" colspan="1">1.0764</td><td rowspan="1" colspan="1">0.092*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H20B</td><td rowspan="1" colspan="1">1.0536</td><td rowspan="1" colspan="1">0.7892</td><td rowspan="1" colspan="1">1.0461</td><td rowspan="1" colspan="1">0.092*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H20C</td><td rowspan="1" colspan="1">0.9560</td><td rowspan="1" colspan="1">0.8590</td><td rowspan="1" colspan="1">1.0978</td><td rowspan="1" colspan="1">0.092*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C21</td><td rowspan="1" colspan="1">1.2242 (3)</td><td rowspan="1" colspan="1">0.85800 (19)</td><td rowspan="1" colspan="1">1.21753 (18)</td><td rowspan="1" colspan="1">0.0542 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H21A</td><td rowspan="1" colspan="1">1.1904</td><td rowspan="1" colspan="1">0.9213</td><td rowspan="1" colspan="1">1.2210</td><td rowspan="1" colspan="1">0.081*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H21B</td><td rowspan="1" colspan="1">1.2852</td><td rowspan="1" colspan="1">0.8487</td><td rowspan="1" colspan="1">1.1702</td><td rowspan="1" colspan="1">0.081*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H21C</td><td rowspan="1" colspan="1">1.2839</td><td rowspan="1" colspan="1">0.8504</td><td rowspan="1" colspan="1">1.2793</td><td rowspan="1" colspan="1">0.081*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C22</td><td rowspan="1" colspan="1">0.3639 (2)</td><td rowspan="1" colspan="1">0.66159 (12)</td><td rowspan="1" colspan="1">0.90657 (12)</td><td rowspan="1" colspan="1">0.0291 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C23</td><td rowspan="1" colspan="1">0.2404 (2)</td><td rowspan="1" colspan="1">0.61838 (14)</td><td rowspan="1" colspan="1">0.92750 (16)</td><td rowspan="1" colspan="1">0.0428 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H23</td><td rowspan="1" colspan="1">0.1823</td><td rowspan="1" colspan="1">0.6543</td><td rowspan="1" colspan="1">0.9634</td><td rowspan="1" colspan="1">0.051*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C24</td><td rowspan="1" colspan="1">0.1995 (3)</td><td rowspan="1" colspan="1">0.52378 (15)</td><td rowspan="1" colspan="1">0.89726 (17)</td><td rowspan="1" colspan="1">0.0509 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H24</td><td rowspan="1" colspan="1">0.1138</td><td rowspan="1" colspan="1">0.4950</td><td rowspan="1" colspan="1">0.9120</td><td rowspan="1" colspan="1">0.061*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C25</td><td rowspan="1" colspan="1">0.2836 (3)</td><td rowspan="1" colspan="1">0.47170 (14)</td><td rowspan="1" colspan="1">0.84571 (16)</td><td rowspan="1" colspan="1">0.0467 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H25</td><td rowspan="1" colspan="1">0.2553</td><td rowspan="1" colspan="1">0.4067</td><td rowspan="1" colspan="1">0.8243</td><td rowspan="1" colspan="1">0.056*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C26</td><td rowspan="1" colspan="1">0.4078 (3)</td><td rowspan="1" colspan="1">0.51240 (14)</td><td rowspan="1" colspan="1">0.82480 (14)</td><td rowspan="1" colspan="1">0.0419 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H26</td><td rowspan="1" colspan="1">0.4662</td><td rowspan="1" colspan="1">0.4755</td><td rowspan="1" colspan="1">0.7898</td><td rowspan="1" colspan="1">0.050*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C27</td><td rowspan="1" colspan="1">0.4487 (2)</td><td rowspan="1" colspan="1">0.60767 (13)</td><td rowspan="1" colspan="1">0.85471 (13)</td><td rowspan="1" colspan="1">0.0319 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C28</td><td rowspan="1" colspan="1">0.6291 (2)</td><td rowspan="1" colspan="1">0.63779 (15)</td><td rowspan="1" colspan="1">0.75535 (14)</td><td rowspan="1" colspan="1">0.0403 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C29</td><td rowspan="1" colspan="1">0.7599 (2)</td><td rowspan="1" colspan="1">0.70560 (17)</td><td rowspan="1" colspan="1">0.75141 (15)</td><td rowspan="1" colspan="1">0.0457 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C30</td><td rowspan="1" colspan="1">0.8447 (3)</td><td rowspan="1" colspan="1">0.6566 (2)</td><td rowspan="1" colspan="1">0.6829 (2)</td><td rowspan="1" colspan="1">0.0762 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H30A</td><td rowspan="1" colspan="1">0.8931</td><td rowspan="1" colspan="1">0.6047</td><td rowspan="1" colspan="1">0.7094</td><td rowspan="1" colspan="1">0.114*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H30B</td><td rowspan="1" colspan="1">0.9209</td><td rowspan="1" colspan="1">0.7014</td><td rowspan="1" colspan="1">0.6722</td><td rowspan="1" colspan="1">0.114*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H30C</td><td rowspan="1" colspan="1">0.7750</td><td rowspan="1" colspan="1">0.6321</td><td rowspan="1" colspan="1">0.6228</td><td rowspan="1" colspan="1">0.114*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C31</td><td rowspan="1" colspan="1">0.6936 (3)</td><td rowspan="1" colspan="1">0.79227 (19)</td><td rowspan="1" colspan="1">0.71477 (19)</td><td rowspan="1" colspan="1">0.0628 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H31A</td><td rowspan="1" colspan="1">0.6252</td><td rowspan="1" colspan="1">0.7727</td><td rowspan="1" colspan="1">0.6531</td><td rowspan="1" colspan="1">0.094*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H31B</td><td rowspan="1" colspan="1">0.7745</td><td rowspan="1" colspan="1">0.8362</td><td rowspan="1" colspan="1">0.7084</td><td rowspan="1" colspan="1">0.094*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H31C</td><td rowspan="1" colspan="1">0.6389</td><td rowspan="1" colspan="1">0.8231</td><td rowspan="1" colspan="1">0.7595</td><td rowspan="1" colspan="1">0.094*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C32</td><td rowspan="1" colspan="1">0.8650 (3)</td><td rowspan="1" colspan="1">0.73621 (19)</td><td rowspan="1" colspan="1">0.84737 (17)</td><td rowspan="1" colspan="1">0.0562 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H32A</td><td rowspan="1" colspan="1">0.8144</td><td rowspan="1" colspan="1">0.7761</td><td rowspan="1" colspan="1">0.8885</td><td rowspan="1" colspan="1">0.084*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H32B</td><td rowspan="1" colspan="1">0.9545</td><td rowspan="1" colspan="1">0.7715</td><td rowspan="1" colspan="1">0.8397</td><td rowspan="1" colspan="1">0.084*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H32C</td><td rowspan="1" colspan="1">0.8938</td><td rowspan="1" colspan="1">0.6807</td><td rowspan="1" colspan="1">0.8757</td><td rowspan="1" colspan="1">0.084*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C33</td><td rowspan="1" colspan="1">0.6838 (2)</td><td rowspan="1" colspan="1">0.98363 (12)</td><td rowspan="1" colspan="1">0.96064 (12)</td><td rowspan="1" colspan="1">0.0290 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">K</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.03158 (14)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.22357 (15)</td><td rowspan="1" colspan="1">0.57249 (10)</td><td rowspan="1" colspan="1">0.52236 (9)</td><td rowspan="1" colspan="1">0.0391 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.45230 (16)</td><td rowspan="1" colspan="1">0.68329 (10)</td><td rowspan="1" colspan="1">0.47014 (10)</td><td rowspan="1" colspan="1">0.0403 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.68531 (15)</td><td rowspan="1" colspan="1">0.59387 (9)</td><td rowspan="1" colspan="1">0.41262 (10)</td><td rowspan="1" colspan="1">0.0381 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C34</td><td rowspan="1" colspan="1">0.8311 (2)</td><td rowspan="1" colspan="1">0.56578 (16)</td><td rowspan="1" colspan="1">0.41702 (15)</td><td rowspan="1" colspan="1">0.0428 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H34A</td><td rowspan="1" colspan="1">0.8960</td><td rowspan="1" colspan="1">0.5911</td><td rowspan="1" colspan="1">0.4795</td><td rowspan="1" colspan="1">0.051*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H34B</td><td rowspan="1" colspan="1">0.8744</td><td rowspan="1" colspan="1">0.5901</td><td rowspan="1" colspan="1">0.3680</td><td rowspan="1" colspan="1">0.051*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C35</td><td rowspan="1" colspan="1">0.1781 (2)</td><td rowspan="1" colspan="1">0.53796 (16)</td><td rowspan="1" colspan="1">0.59851 (15)</td><td rowspan="1" colspan="1">0.0436 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H35A</td><td rowspan="1" colspan="1">0.0793</td><td rowspan="1" colspan="1">0.5594</td><td rowspan="1" colspan="1">0.6039</td><td rowspan="1" colspan="1">0.052*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H35B</td><td rowspan="1" colspan="1">0.2507</td><td rowspan="1" colspan="1">0.5630</td><td rowspan="1" colspan="1">0.6582</td><td rowspan="1" colspan="1">0.052*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C36</td><td rowspan="1" colspan="1">0.2412 (3)</td><td rowspan="1" colspan="1">0.67115 (15)</td><td rowspan="1" colspan="1">0.53654 (16)</td><td rowspan="1" colspan="1">0.0464 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H36A</td><td rowspan="1" colspan="1">0.3102</td><td rowspan="1" colspan="1">0.6946</td><td rowspan="1" colspan="1">0.5981</td><td rowspan="1" colspan="1">0.056*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H36B</td><td rowspan="1" colspan="1">0.1434</td><td rowspan="1" colspan="1">0.6963</td><td rowspan="1" colspan="1">0.5378</td><td rowspan="1" colspan="1">0.056*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C37</td><td rowspan="1" colspan="1">0.3018 (3)</td><td rowspan="1" colspan="1">0.70415 (16)</td><td rowspan="1" colspan="1">0.45976 (17)</td><td rowspan="1" colspan="1">0.0497 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H37A</td><td rowspan="1" colspan="1">0.2425</td><td rowspan="1" colspan="1">0.6726</td><td rowspan="1" colspan="1">0.3977</td><td rowspan="1" colspan="1">0.060*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H37B</td><td rowspan="1" colspan="1">0.2957</td><td rowspan="1" colspan="1">0.7726</td><td rowspan="1" colspan="1">0.4630</td><td rowspan="1" colspan="1">0.060*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C38</td><td rowspan="1" colspan="1">0.5214 (3)</td><td rowspan="1" colspan="1">0.71294 (16)</td><td rowspan="1" colspan="1">0.40086 (16)</td><td rowspan="1" colspan="1">0.0470 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H38A</td><td rowspan="1" colspan="1">0.5153</td><td rowspan="1" colspan="1">0.7812</td><td rowspan="1" colspan="1">0.4018</td><td rowspan="1" colspan="1">0.056*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H38B</td><td rowspan="1" colspan="1">0.4691</td><td rowspan="1" colspan="1">0.6800</td><td rowspan="1" colspan="1">0.3376</td><td rowspan="1" colspan="1">0.056*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C39</td><td rowspan="1" colspan="1">0.6799 (2)</td><td rowspan="1" colspan="1">0.69204 (14)</td><td rowspan="1" colspan="1">0.42005 (16)</td><td rowspan="1" colspan="1">0.0445 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H39A</td><td rowspan="1" colspan="1">0.7307</td><td rowspan="1" colspan="1">0.7161</td><td rowspan="1" colspan="1">0.3740</td><td rowspan="1" colspan="1">0.053*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H39B</td><td rowspan="1" colspan="1">0.7316</td><td rowspan="1" colspan="1">0.7230</td><td rowspan="1" colspan="1">0.4842</td><td rowspan="1" colspan="1">0.053*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.97562 (19)</td><td rowspan="1" colspan="1">1.03103 (13)</td><td rowspan="1" colspan="1">1.16135 (13)</td><td rowspan="1" colspan="1">0.0560 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1O6</td><td rowspan="1" colspan="1">1.053 (2)</td><td rowspan="1" colspan="1">1.032 (2)</td><td rowspan="1" colspan="1">1.136 (2)</td><td rowspan="1" colspan="1">0.084*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2O6</td><td rowspan="1" colspan="1">0.890 (2)</td><td rowspan="1" colspan="1">1.038 (2)</td><td rowspan="1" colspan="1">1.1234 (17)</td><td rowspan="1" colspan="1">0.084*</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="d1e2083"><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">0.02503 (18)</td><td rowspan="1" colspan="1">0.01677 (16)</td><td rowspan="1" colspan="1">0.02392 (17)</td><td rowspan="1" colspan="1">0.00123 (12)</td><td rowspan="1" colspan="1">0.00987 (13)</td><td rowspan="1" colspan="1">0.00257 (12)</td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.0261 (7)</td><td rowspan="1" colspan="1">0.0199 (7)</td><td rowspan="1" colspan="1">0.0256 (7)</td><td rowspan="1" colspan="1">0.0015 (5)</td><td rowspan="1" colspan="1">0.0096 (6)</td><td rowspan="1" colspan="1">0.0030 (6)</td></tr><tr><td rowspan="1" colspan="1">N2</td><td rowspan="1" colspan="1">0.0294 (8)</td><td rowspan="1" colspan="1">0.0185 (7)</td><td rowspan="1" colspan="1">0.0268 (7)</td><td rowspan="1" colspan="1">0.0021 (6)</td><td rowspan="1" colspan="1">0.0119 (6)</td><td rowspan="1" colspan="1">0.0031 (6)</td></tr><tr><td rowspan="1" colspan="1">N3</td><td rowspan="1" colspan="1">0.0344 (9)</td><td rowspan="1" colspan="1">0.0331 (8)</td><td rowspan="1" colspan="1">0.0345 (8)</td><td rowspan="1" colspan="1">0.0009 (7)</td><td rowspan="1" colspan="1">0.0114 (7)</td><td rowspan="1" colspan="1">0.0117 (7)</td></tr><tr><td rowspan="1" colspan="1">N4</td><td rowspan="1" colspan="1">0.0441 (10)</td><td rowspan="1" colspan="1">0.0353 (9)</td><td rowspan="1" colspan="1">0.0378 (9)</td><td rowspan="1" colspan="1">−0.0003 (7)</td><td rowspan="1" colspan="1">0.0152 (8)</td><td rowspan="1" colspan="1">−0.0081 (7)</td></tr><tr><td rowspan="1" colspan="1">N5</td><td rowspan="1" colspan="1">0.0391 (10)</td><td rowspan="1" colspan="1">0.0504 (11)</td><td rowspan="1" colspan="1">0.0590 (11)</td><td rowspan="1" colspan="1">0.0087 (8)</td><td rowspan="1" colspan="1">0.0280 (9)</td><td rowspan="1" colspan="1">0.0125 (9)</td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.0638 (10)</td><td rowspan="1" colspan="1">0.0423 (9)</td><td rowspan="1" colspan="1">0.0683 (10)</td><td rowspan="1" colspan="1">0.0127 (8)</td><td rowspan="1" colspan="1">0.0343 (9)</td><td rowspan="1" colspan="1">0.0243 (8)</td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.0722 (12)</td><td rowspan="1" colspan="1">0.0741 (12)</td><td rowspan="1" colspan="1">0.0382 (9)</td><td rowspan="1" colspan="1">−0.0237 (9)</td><td rowspan="1" colspan="1">0.0190 (8)</td><td rowspan="1" colspan="1">−0.0202 (8)</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.0288 (9)</td><td rowspan="1" colspan="1">0.0280 (9)</td><td rowspan="1" colspan="1">0.0253 (8)</td><td rowspan="1" colspan="1">0.0022 (7)</td><td rowspan="1" colspan="1">0.0111 (7)</td><td rowspan="1" colspan="1">0.0055 (7)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.0261 (9)</td><td rowspan="1" colspan="1">0.0244 (8)</td><td rowspan="1" colspan="1">0.0280 (9)</td><td rowspan="1" colspan="1">0.0014 (7)</td><td rowspan="1" colspan="1">0.0112 (7)</td><td rowspan="1" colspan="1">0.0059 (7)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.0366 (10)</td><td rowspan="1" colspan="1">0.0274 (9)</td><td rowspan="1" colspan="1">0.0324 (9)</td><td rowspan="1" colspan="1">0.0006 (8)</td><td rowspan="1" colspan="1">0.0077 (8)</td><td rowspan="1" colspan="1">0.0107 (7)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.0380 (10)</td><td rowspan="1" colspan="1">0.0218 (9)</td><td rowspan="1" colspan="1">0.0354 (10)</td><td rowspan="1" colspan="1">0.0017 (7)</td><td rowspan="1" colspan="1">0.0082 (8)</td><td rowspan="1" colspan="1">0.0071 (7)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.0288 (9)</td><td rowspan="1" colspan="1">0.0200 (8)</td><td rowspan="1" colspan="1">0.0294 (9)</td><td rowspan="1" colspan="1">0.0029 (7)</td><td rowspan="1" colspan="1">0.0111 (7)</td><td rowspan="1" colspan="1">0.0044 (7)</td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.0304 (9)</td><td rowspan="1" colspan="1">0.0201 (8)</td><td rowspan="1" colspan="1">0.0307 (9)</td><td rowspan="1" colspan="1">0.0030 (7)</td><td rowspan="1" colspan="1">0.0131 (7)</td><td rowspan="1" colspan="1">0.0028 (7)</td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.0301 (9)</td><td rowspan="1" colspan="1">0.0214 (8)</td><td rowspan="1" colspan="1">0.0288 (9)</td><td rowspan="1" colspan="1">0.0015 (7)</td><td rowspan="1" colspan="1">0.0109 (7)</td><td rowspan="1" colspan="1">0.0017 (7)</td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.0440 (11)</td><td rowspan="1" colspan="1">0.0220 (9)</td><td rowspan="1" colspan="1">0.0308 (9)</td><td rowspan="1" colspan="1">−0.0001 (8)</td><td rowspan="1" colspan="1">0.0081 (8)</td><td rowspan="1" colspan="1">−0.0018 (7)</td></tr><tr><td rowspan="1" colspan="1">C9</td><td rowspan="1" colspan="1">0.0422 (11)</td><td rowspan="1" colspan="1">0.0287 (9)</td><td rowspan="1" colspan="1">0.0271 (9)</td><td rowspan="1" colspan="1">0.0019 (8)</td><td rowspan="1" colspan="1">0.0073 (8)</td><td rowspan="1" colspan="1">0.0010 (7)</td></tr><tr><td rowspan="1" colspan="1">C10</td><td rowspan="1" colspan="1">0.0294 (9)</td><td rowspan="1" colspan="1">0.0242 (9)</td><td rowspan="1" colspan="1">0.0261 (9)</td><td rowspan="1" colspan="1">0.0021 (7)</td><td rowspan="1" colspan="1">0.0115 (7)</td><td rowspan="1" colspan="1">0.0018 (7)</td></tr><tr><td rowspan="1" colspan="1">C11</td><td rowspan="1" colspan="1">0.0380 (10)</td><td rowspan="1" colspan="1">0.0261 (9)</td><td rowspan="1" colspan="1">0.0274 (9)</td><td rowspan="1" colspan="1">−0.0046 (7)</td><td rowspan="1" colspan="1">0.0099 (8)</td><td rowspan="1" colspan="1">0.0046 (7)</td></tr><tr><td rowspan="1" colspan="1">C12</td><td rowspan="1" colspan="1">0.0479 (12)</td><td rowspan="1" colspan="1">0.0417 (11)</td><td rowspan="1" colspan="1">0.0342 (10)</td><td rowspan="1" colspan="1">0.0005 (9)</td><td rowspan="1" colspan="1">0.0169 (9)</td><td rowspan="1" colspan="1">0.0055 (9)</td></tr><tr><td rowspan="1" colspan="1">C13</td><td rowspan="1" colspan="1">0.0596 (14)</td><td rowspan="1" colspan="1">0.0496 (13)</td><td rowspan="1" colspan="1">0.0332 (11)</td><td rowspan="1" colspan="1">−0.0040 (11)</td><td rowspan="1" colspan="1">0.0203 (10)</td><td rowspan="1" colspan="1">0.0030 (9)</td></tr><tr><td rowspan="1" colspan="1">C14</td><td rowspan="1" colspan="1">0.0638 (15)</td><td rowspan="1" colspan="1">0.0462 (12)</td><td rowspan="1" colspan="1">0.0282 (10)</td><td rowspan="1" colspan="1">−0.0153 (11)</td><td rowspan="1" colspan="1">0.0082 (10)</td><td rowspan="1" colspan="1">0.0069 (9)</td></tr><tr><td rowspan="1" colspan="1">C15</td><td rowspan="1" colspan="1">0.0446 (12)</td><td rowspan="1" colspan="1">0.0362 (11)</td><td rowspan="1" colspan="1">0.0346 (10)</td><td rowspan="1" colspan="1">−0.0079 (9)</td><td rowspan="1" colspan="1">0.0027 (9)</td><td rowspan="1" colspan="1">0.0096 (8)</td></tr><tr><td rowspan="1" colspan="1">C16</td><td rowspan="1" colspan="1">0.0364 (10)</td><td rowspan="1" colspan="1">0.0272 (9)</td><td rowspan="1" colspan="1">0.0288 (9)</td><td rowspan="1" colspan="1">−0.0074 (7)</td><td rowspan="1" colspan="1">0.0074 (8)</td><td rowspan="1" colspan="1">0.0057 (7)</td></tr><tr><td rowspan="1" colspan="1">C17</td><td rowspan="1" colspan="1">0.0294 (10)</td><td rowspan="1" colspan="1">0.0406 (11)</td><td rowspan="1" colspan="1">0.0372 (10)</td><td rowspan="1" colspan="1">0.0011 (8)</td><td rowspan="1" colspan="1">0.0064 (8)</td><td rowspan="1" colspan="1">0.0112 (9)</td></tr><tr><td rowspan="1" colspan="1">C18</td><td rowspan="1" colspan="1">0.0416 (12)</td><td rowspan="1" colspan="1">0.0512 (13)</td><td rowspan="1" colspan="1">0.0376 (11)</td><td rowspan="1" colspan="1">0.0113 (10)</td><td rowspan="1" colspan="1">0.0129 (9)</td><td rowspan="1" colspan="1">0.0119 (9)</td></tr><tr><td rowspan="1" colspan="1">C19</td><td rowspan="1" colspan="1">0.0670 (16)</td><td rowspan="1" colspan="1">0.0624 (16)</td><td rowspan="1" colspan="1">0.0539 (14)</td><td rowspan="1" colspan="1">0.0226 (13)</td><td rowspan="1" colspan="1">0.0226 (13)</td><td rowspan="1" colspan="1">0.0087 (12)</td></tr><tr><td rowspan="1" colspan="1">C20</td><td rowspan="1" colspan="1">0.0686 (17)</td><td rowspan="1" colspan="1">0.0807 (19)</td><td rowspan="1" colspan="1">0.0368 (12)</td><td rowspan="1" colspan="1">0.0225 (14)</td><td rowspan="1" colspan="1">0.0115 (11)</td><td rowspan="1" colspan="1">0.0100 (12)</td></tr><tr><td rowspan="1" colspan="1">C21</td><td rowspan="1" colspan="1">0.0397 (12)</td><td rowspan="1" colspan="1">0.0689 (16)</td><td rowspan="1" colspan="1">0.0620 (15)</td><td rowspan="1" colspan="1">0.0056 (11)</td><td rowspan="1" colspan="1">0.0215 (11)</td><td rowspan="1" colspan="1">0.0215 (12)</td></tr><tr><td rowspan="1" colspan="1">C22</td><td rowspan="1" colspan="1">0.0377 (10)</td><td rowspan="1" colspan="1">0.0211 (9)</td><td rowspan="1" colspan="1">0.0274 (9)</td><td rowspan="1" colspan="1">0.0016 (7)</td><td rowspan="1" colspan="1">0.0059 (8)</td><td rowspan="1" colspan="1">0.0032 (7)</td></tr><tr><td rowspan="1" colspan="1">C23</td><td rowspan="1" colspan="1">0.0487 (12)</td><td rowspan="1" colspan="1">0.0308 (10)</td><td rowspan="1" colspan="1">0.0512 (12)</td><td rowspan="1" colspan="1">−0.0017 (9)</td><td rowspan="1" colspan="1">0.0213 (10)</td><td rowspan="1" colspan="1">0.0006 (9)</td></tr><tr><td rowspan="1" colspan="1">C24</td><td rowspan="1" colspan="1">0.0595 (14)</td><td rowspan="1" colspan="1">0.0321 (11)</td><td rowspan="1" colspan="1">0.0621 (15)</td><td rowspan="1" colspan="1">−0.0131 (10)</td><td rowspan="1" colspan="1">0.0230 (12)</td><td rowspan="1" colspan="1">0.0027 (10)</td></tr><tr><td rowspan="1" colspan="1">C25</td><td rowspan="1" colspan="1">0.0666 (15)</td><td rowspan="1" colspan="1">0.0200 (9)</td><td rowspan="1" colspan="1">0.0500 (13)</td><td rowspan="1" colspan="1">−0.0018 (9)</td><td rowspan="1" colspan="1">0.0085 (11)</td><td rowspan="1" colspan="1">0.0030 (9)</td></tr><tr><td rowspan="1" colspan="1">C26</td><td rowspan="1" colspan="1">0.0586 (13)</td><td rowspan="1" colspan="1">0.0252 (10)</td><td rowspan="1" colspan="1">0.0413 (11)</td><td rowspan="1" colspan="1">0.0085 (9)</td><td rowspan="1" colspan="1">0.0116 (10)</td><td rowspan="1" colspan="1">0.0006 (8)</td></tr><tr><td rowspan="1" colspan="1">C27</td><td rowspan="1" colspan="1">0.0399 (10)</td><td rowspan="1" colspan="1">0.0247 (9)</td><td rowspan="1" colspan="1">0.0303 (9)</td><td rowspan="1" colspan="1">0.0043 (8)</td><td rowspan="1" colspan="1">0.0071 (8)</td><td rowspan="1" colspan="1">0.0022 (7)</td></tr><tr><td rowspan="1" colspan="1">C28</td><td rowspan="1" colspan="1">0.0408 (11)</td><td rowspan="1" colspan="1">0.0446 (12)</td><td rowspan="1" colspan="1">0.0332 (10)</td><td rowspan="1" colspan="1">0.0065 (9)</td><td rowspan="1" colspan="1">0.0081 (9)</td><td rowspan="1" colspan="1">−0.0021 (9)</td></tr><tr><td rowspan="1" colspan="1">C29</td><td rowspan="1" colspan="1">0.0418 (12)</td><td rowspan="1" colspan="1">0.0561 (14)</td><td rowspan="1" colspan="1">0.0371 (11)</td><td rowspan="1" colspan="1">−0.0009 (10)</td><td rowspan="1" colspan="1">0.0137 (9)</td><td rowspan="1" colspan="1">−0.0054 (10)</td></tr><tr><td rowspan="1" colspan="1">C30</td><td rowspan="1" colspan="1">0.0638 (17)</td><td rowspan="1" colspan="1">0.092 (2)</td><td rowspan="1" colspan="1">0.0712 (18)</td><td rowspan="1" colspan="1">−0.0076 (15)</td><td rowspan="1" colspan="1">0.0391 (15)</td><td rowspan="1" colspan="1">−0.0223 (16)</td></tr><tr><td rowspan="1" colspan="1">C31</td><td rowspan="1" colspan="1">0.0665 (17)</td><td rowspan="1" colspan="1">0.0651 (17)</td><td rowspan="1" colspan="1">0.0558 (15)</td><td rowspan="1" colspan="1">−0.0081 (13)</td><td rowspan="1" colspan="1">0.0110 (13)</td><td rowspan="1" colspan="1">0.0149 (13)</td></tr><tr><td rowspan="1" colspan="1">C32</td><td rowspan="1" colspan="1">0.0459 (13)</td><td rowspan="1" colspan="1">0.0666 (16)</td><td rowspan="1" colspan="1">0.0499 (14)</td><td rowspan="1" colspan="1">−0.0052 (11)</td><td rowspan="1" colspan="1">0.0062 (11)</td><td rowspan="1" colspan="1">−0.0014 (12)</td></tr><tr><td rowspan="1" colspan="1">C33</td><td rowspan="1" colspan="1">0.0339 (10)</td><td rowspan="1" colspan="1">0.0238 (9)</td><td rowspan="1" colspan="1">0.0307 (9)</td><td rowspan="1" colspan="1">0.0018 (7)</td><td rowspan="1" colspan="1">0.0105 (8)</td><td rowspan="1" colspan="1">0.0046 (7)</td></tr><tr><td rowspan="1" colspan="1">K</td><td rowspan="1" colspan="1">0.0369 (3)</td><td rowspan="1" colspan="1">0.0262 (3)</td><td rowspan="1" colspan="1">0.0338 (3)</td><td rowspan="1" colspan="1">−0.0001 (2)</td><td rowspan="1" colspan="1">0.0138 (2)</td><td rowspan="1" colspan="1">0.0039 (2)</td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.0444 (8)</td><td rowspan="1" colspan="1">0.0407 (8)</td><td rowspan="1" colspan="1">0.0360 (7)</td><td rowspan="1" colspan="1">0.0079 (6)</td><td rowspan="1" colspan="1">0.0158 (6)</td><td rowspan="1" colspan="1">0.0073 (6)</td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.0450 (8)</td><td rowspan="1" colspan="1">0.0373 (8)</td><td rowspan="1" colspan="1">0.0433 (8)</td><td rowspan="1" colspan="1">0.0077 (6)</td><td rowspan="1" colspan="1">0.0140 (6)</td><td rowspan="1" colspan="1">0.0143 (6)</td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.0345 (7)</td><td rowspan="1" colspan="1">0.0349 (7)</td><td rowspan="1" colspan="1">0.0473 (8)</td><td rowspan="1" colspan="1">−0.0021 (6)</td><td rowspan="1" colspan="1">0.0142 (6)</td><td rowspan="1" colspan="1">0.0086 (6)</td></tr><tr><td rowspan="1" colspan="1">C34</td><td rowspan="1" colspan="1">0.0333 (11)</td><td rowspan="1" colspan="1">0.0562 (13)</td><td rowspan="1" colspan="1">0.0420 (11)</td><td rowspan="1" colspan="1">0.0004 (9)</td><td rowspan="1" colspan="1">0.0112 (9)</td><td rowspan="1" colspan="1">0.0149 (10)</td></tr><tr><td rowspan="1" colspan="1">C35</td><td rowspan="1" colspan="1">0.0399 (11)</td><td rowspan="1" colspan="1">0.0586 (14)</td><td rowspan="1" colspan="1">0.0377 (11)</td><td rowspan="1" colspan="1">0.0109 (10)</td><td rowspan="1" colspan="1">0.0169 (9)</td><td rowspan="1" colspan="1">0.0104 (10)</td></tr><tr><td rowspan="1" colspan="1">C36</td><td rowspan="1" colspan="1">0.0466 (12)</td><td rowspan="1" colspan="1">0.0400 (12)</td><td rowspan="1" colspan="1">0.0550 (13)</td><td rowspan="1" colspan="1">0.0098 (10)</td><td rowspan="1" colspan="1">0.0181 (10)</td><td rowspan="1" colspan="1">0.0029 (10)</td></tr><tr><td rowspan="1" colspan="1">C37</td><td rowspan="1" colspan="1">0.0508 (13)</td><td rowspan="1" colspan="1">0.0432 (12)</td><td rowspan="1" colspan="1">0.0599 (14)</td><td rowspan="1" colspan="1">0.0148 (10)</td><td rowspan="1" colspan="1">0.0138 (11)</td><td rowspan="1" colspan="1">0.0182 (11)</td></tr><tr><td rowspan="1" colspan="1">C38</td><td rowspan="1" colspan="1">0.0568 (14)</td><td rowspan="1" colspan="1">0.0400 (12)</td><td rowspan="1" colspan="1">0.0509 (13)</td><td rowspan="1" colspan="1">0.0039 (10)</td><td rowspan="1" colspan="1">0.0171 (11)</td><td rowspan="1" colspan="1">0.0220 (10)</td></tr><tr><td rowspan="1" colspan="1">C39</td><td rowspan="1" colspan="1">0.0504 (13)</td><td rowspan="1" colspan="1">0.0358 (11)</td><td rowspan="1" colspan="1">0.0506 (13)</td><td rowspan="1" colspan="1">−0.0068 (9)</td><td rowspan="1" colspan="1">0.0144 (10)</td><td rowspan="1" colspan="1">0.0170 (9)</td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.0493 (10)</td><td rowspan="1" colspan="1">0.0643 (11)</td><td rowspan="1" colspan="1">0.0697 (12)</td><td rowspan="1" colspan="1">0.0116 (8)</td><td rowspan="1" colspan="1">0.0359 (9)</td><td rowspan="1" colspan="1">0.0250 (9)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, º)</title><table-wrap position="anchor" id="d1e2961"><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—N1</td><td rowspan="1" colspan="1">1.9853 (13)</td><td rowspan="1" colspan="1">C21—H21A</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">Co—N1<sup>i</sup></td><td rowspan="1" colspan="1">1.9853 (13)</td><td rowspan="1" colspan="1">C21—H21B</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">Co—N2</td><td rowspan="1" colspan="1">1.9834 (14)</td><td rowspan="1" colspan="1">C21—H21C</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">Co—N2<sup>i</sup></td><td rowspan="1" colspan="1">1.9834 (14)</td><td rowspan="1" colspan="1">C22—C23</td><td rowspan="1" colspan="1">1.378 (3)</td></tr><tr><td rowspan="1" colspan="1">Co—C33</td><td rowspan="1" colspan="1">1.9129 (18)</td><td rowspan="1" colspan="1">C22—C27</td><td rowspan="1" colspan="1">1.392 (2)</td></tr><tr><td rowspan="1" colspan="1">Co—C33<sup>i</sup></td><td rowspan="1" colspan="1">1.9129 (18)</td><td rowspan="1" colspan="1">C23—C24</td><td rowspan="1" colspan="1">1.381 (3)</td></tr><tr><td rowspan="1" colspan="1">N1—C5</td><td rowspan="1" colspan="1">1.369 (2)</td><td rowspan="1" colspan="1">C23—H23</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">N1—C2</td><td rowspan="1" colspan="1">1.369 (2)</td><td rowspan="1" colspan="1">C24—C25</td><td rowspan="1" colspan="1">1.372 (3)</td></tr><tr><td rowspan="1" colspan="1">N2—C7</td><td rowspan="1" colspan="1">1.367 (2)</td><td rowspan="1" colspan="1">C24—H24</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">N2—C10</td><td rowspan="1" colspan="1">1.369 (2)</td><td rowspan="1" colspan="1">C25—C26</td><td rowspan="1" colspan="1">1.368 (3)</td></tr><tr><td rowspan="1" colspan="1">N3—C17</td><td rowspan="1" colspan="1">1.355 (2)</td><td rowspan="1" colspan="1">C25—H25</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">N3—C16</td><td rowspan="1" colspan="1">1.416 (2)</td><td rowspan="1" colspan="1">C26—C27</td><td rowspan="1" colspan="1">1.390 (3)</td></tr><tr><td rowspan="1" colspan="1">N3—HN3</td><td rowspan="1" colspan="1">0.8800</td><td rowspan="1" colspan="1">C26—H26</td><td rowspan="1" colspan="1">0.9500</td></tr><tr><td rowspan="1" colspan="1">N4—C28</td><td rowspan="1" colspan="1">1.359 (2)</td><td rowspan="1" colspan="1">C28—C29</td><td rowspan="1" colspan="1">1.526 (3)</td></tr><tr><td rowspan="1" colspan="1">N4—C27</td><td rowspan="1" colspan="1">1.413 (3)</td><td rowspan="1" colspan="1">C29—C30</td><td rowspan="1" colspan="1">1.519 (3)</td></tr><tr><td rowspan="1" colspan="1">N4—HN4</td><td rowspan="1" colspan="1">0.8800</td><td rowspan="1" colspan="1">C29—C32</td><td rowspan="1" colspan="1">1.521 (3)</td></tr><tr><td rowspan="1" colspan="1">N5—C33</td><td rowspan="1" colspan="1">1.141 (2)</td><td rowspan="1" colspan="1">C29—C31</td><td rowspan="1" colspan="1">1.540 (4)</td></tr><tr><td rowspan="1" colspan="1">O1—C17</td><td rowspan="1" colspan="1">1.213 (2)</td><td rowspan="1" colspan="1">C30—H30A</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">O2—C28</td><td rowspan="1" colspan="1">1.212 (3)</td><td rowspan="1" colspan="1">C30—H30B</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">O2—K</td><td rowspan="1" colspan="1">2.7789 (15)</td><td rowspan="1" colspan="1">C30—H30C</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">C1—C10<sup>i</sup></td><td rowspan="1" colspan="1">1.383 (2)</td><td rowspan="1" colspan="1">C31—H31A</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">C1—C2</td><td rowspan="1" colspan="1">1.390 (2)</td><td rowspan="1" colspan="1">C31—H31B</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">C1—C11</td><td rowspan="1" colspan="1">1.492 (2)</td><td rowspan="1" colspan="1">C31—H31C</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">C2—C3</td><td rowspan="1" colspan="1">1.432 (2)</td><td rowspan="1" colspan="1">C32—H32A</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">C3—C4</td><td rowspan="1" colspan="1">1.334 (3)</td><td rowspan="1" colspan="1">C32—H32B</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">C3—H3</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C32—H32C</td><td rowspan="1" colspan="1">0.9800</td></tr><tr><td rowspan="1" colspan="1">C4—C5</td><td rowspan="1" colspan="1">1.433 (2)</td><td rowspan="1" colspan="1">K—O2<sup>ii</sup></td><td rowspan="1" colspan="1">2.7789 (15)</td></tr><tr><td rowspan="1" colspan="1">C4—H4</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">K—O3<sup>ii</sup></td><td rowspan="1" colspan="1">2.8633 (13)</td></tr><tr><td rowspan="1" colspan="1">C5—C6</td><td rowspan="1" colspan="1">1.381 (2)</td><td rowspan="1" colspan="1">K—O3</td><td rowspan="1" colspan="1">2.8633 (13)</td></tr><tr><td rowspan="1" colspan="1">C6—C7</td><td rowspan="1" colspan="1">1.385 (2)</td><td rowspan="1" colspan="1">K—O4<sup>ii</sup></td><td rowspan="1" colspan="1">2.7917 (13)</td></tr><tr><td rowspan="1" colspan="1">C6—C22</td><td rowspan="1" colspan="1">1.500 (2)</td><td rowspan="1" colspan="1">K—O4</td><td rowspan="1" colspan="1">2.7917 (13)</td></tr><tr><td rowspan="1" colspan="1">C7—C8</td><td rowspan="1" colspan="1">1.432 (3)</td><td rowspan="1" colspan="1">K—O5<sup>ii</sup></td><td rowspan="1" colspan="1">2.7505 (13)</td></tr><tr><td rowspan="1" colspan="1">C8—C9</td><td rowspan="1" colspan="1">1.334 (3)</td><td rowspan="1" colspan="1">K—O5</td><td rowspan="1" colspan="1">2.7505 (13)</td></tr><tr><td rowspan="1" colspan="1">C8—H8</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">O3—C36</td><td rowspan="1" colspan="1">1.407 (3)</td></tr><tr><td rowspan="1" colspan="1">C9—C10</td><td rowspan="1" colspan="1">1.429 (3)</td><td rowspan="1" colspan="1">O3—C35</td><td rowspan="1" colspan="1">1.418 (2)</td></tr><tr><td rowspan="1" colspan="1">C9—H9</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">O4—C38</td><td rowspan="1" colspan="1">1.411 (2)</td></tr><tr><td rowspan="1" colspan="1">C10—C1<sup>i</sup></td><td rowspan="1" colspan="1">1.383 (2)</td><td rowspan="1" colspan="1">O4—C37</td><td rowspan="1" colspan="1">1.413 (3)</td></tr><tr><td rowspan="1" colspan="1">C11—C16</td><td rowspan="1" colspan="1">1.383 (3)</td><td rowspan="1" colspan="1">O5—C34</td><td rowspan="1" colspan="1">1.412 (2)</td></tr><tr><td rowspan="1" colspan="1">C11—C12</td><td rowspan="1" colspan="1">1.395 (3)</td><td rowspan="1" colspan="1">O5—C39</td><td rowspan="1" colspan="1">1.412 (2)</td></tr><tr><td rowspan="1" colspan="1">C12—C13</td><td rowspan="1" colspan="1">1.379 (3)</td><td rowspan="1" colspan="1">C34—C35<sup>ii</sup></td><td rowspan="1" colspan="1">1.480 (3)</td></tr><tr><td rowspan="1" colspan="1">C12—H12</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C34—H34A</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C13—C14</td><td rowspan="1" colspan="1">1.369 (3)</td><td rowspan="1" colspan="1">C34—H34B</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C13—H13</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C35—C34<sup>ii</sup></td><td rowspan="1" colspan="1">1.480 (3)</td></tr><tr><td rowspan="1" colspan="1">C14—C15</td><td rowspan="1" colspan="1">1.382 (3)</td><td rowspan="1" colspan="1">C35—H35A</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C14—H14</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C35—H35B</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C15—C16</td><td rowspan="1" colspan="1">1.397 (3)</td><td rowspan="1" colspan="1">C36—C37</td><td rowspan="1" colspan="1">1.484 (3)</td></tr><tr><td rowspan="1" colspan="1">C15—H15</td><td rowspan="1" colspan="1">0.9500</td><td rowspan="1" colspan="1">C36—H36A</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C17—C18</td><td rowspan="1" colspan="1">1.530 (3)</td><td rowspan="1" colspan="1">C36—H36B</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C18—C21</td><td rowspan="1" colspan="1">1.520 (3)</td><td rowspan="1" colspan="1">C37—H37A</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C18—C19</td><td rowspan="1" colspan="1">1.524 (3)</td><td rowspan="1" colspan="1">C37—H37B</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C18—C20</td><td rowspan="1" colspan="1">1.530 (3)</td><td rowspan="1" colspan="1">C38—C39</td><td rowspan="1" colspan="1">1.480 (3)</td></tr><tr><td rowspan="1" colspan="1">C19—H19A</td><td rowspan="1" colspan="1">0.9800</td><td rowspan="1" colspan="1">C38—H38A</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C19—H19B</td><td rowspan="1" colspan="1">0.9800</td><td rowspan="1" colspan="1">C38—H38B</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C19—H19C</td><td rowspan="1" colspan="1">0.9800</td><td rowspan="1" colspan="1">C39—H39A</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C20—H20A</td><td rowspan="1" colspan="1">0.9800</td><td rowspan="1" colspan="1">C39—H39B</td><td rowspan="1" colspan="1">0.9900</td></tr><tr><td rowspan="1" colspan="1">C20—H20B</td><td rowspan="1" colspan="1">0.9800</td><td rowspan="1" colspan="1">O6—H1O6</td><td rowspan="1" colspan="1">0.869 (10)</td></tr><tr><td rowspan="1" colspan="1">C20—H20C</td><td rowspan="1" colspan="1">0.9800</td><td rowspan="1" colspan="1">O6—H2O6</td><td rowspan="1" colspan="1">0.881 (10)</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">C33—Co—C33<sup>i</sup></td><td rowspan="1" colspan="1">180.000 (1)</td><td rowspan="1" colspan="1">C26—C25—C24</td><td rowspan="1" colspan="1">120.64 (19)</td></tr><tr><td rowspan="1" colspan="1">C33—Co—N2</td><td rowspan="1" colspan="1">89.44 (7)</td><td rowspan="1" colspan="1">C26—C25—H25</td><td rowspan="1" colspan="1">119.7</td></tr><tr><td rowspan="1" colspan="1">C33<sup>i</sup>—Co—N2</td><td rowspan="1" colspan="1">90.56 (7)</td><td rowspan="1" colspan="1">C24—C25—H25</td><td rowspan="1" colspan="1">119.7</td></tr><tr><td rowspan="1" colspan="1">C33—Co—N2<sup>i</sup></td><td rowspan="1" colspan="1">90.56 (7)</td><td rowspan="1" colspan="1">C25—C26—C27</td><td rowspan="1" colspan="1">119.98 (19)</td></tr><tr><td rowspan="1" colspan="1">C33<sup>i</sup>—Co—N2<sup>i</sup></td><td rowspan="1" colspan="1">89.44 (7)</td><td rowspan="1" colspan="1">C25—C26—H26</td><td rowspan="1" colspan="1">120.0</td></tr><tr><td rowspan="1" colspan="1">N2—Co—N2<sup>i</sup></td><td rowspan="1" colspan="1">180.000 (1)</td><td rowspan="1" colspan="1">C27—C26—H26</td><td rowspan="1" colspan="1">120.0</td></tr><tr><td rowspan="1" colspan="1">C33—Co—N1</td><td rowspan="1" colspan="1">89.73 (6)</td><td rowspan="1" colspan="1">C26—C27—C22</td><td rowspan="1" colspan="1">120.04 (18)</td></tr><tr><td rowspan="1" colspan="1">C33<sup>i</sup>—Co—N1</td><td rowspan="1" colspan="1">90.27 (7)</td><td rowspan="1" colspan="1">C26—C27—N4</td><td rowspan="1" colspan="1">122.02 (17)</td></tr><tr><td rowspan="1" colspan="1">N2—Co—N1</td><td rowspan="1" colspan="1">90.40 (6)</td><td rowspan="1" colspan="1">C22—C27—N4</td><td rowspan="1" colspan="1">117.93 (16)</td></tr><tr><td rowspan="1" colspan="1">N2<sup>i</sup>—Co—N1</td><td rowspan="1" colspan="1">89.60 (6)</td><td rowspan="1" colspan="1">O2—C28—N4</td><td rowspan="1" colspan="1">121.5 (2)</td></tr><tr><td rowspan="1" colspan="1">C33—Co—N1<sup>i</sup></td><td rowspan="1" colspan="1">90.27 (7)</td><td rowspan="1" colspan="1">O2—C28—C29</td><td rowspan="1" colspan="1">122.94 (19)</td></tr><tr><td rowspan="1" colspan="1">C33<sup>i</sup>—Co—N1<sup>i</sup></td><td rowspan="1" colspan="1">89.73 (6)</td><td rowspan="1" colspan="1">N4—C28—C29</td><td rowspan="1" colspan="1">115.55 (17)</td></tr><tr><td rowspan="1" colspan="1">N2—Co—N1<sup>i</sup></td><td rowspan="1" colspan="1">89.60 (6)</td><td rowspan="1" colspan="1">C30—C29—C32</td><td rowspan="1" colspan="1">109.7 (2)</td></tr><tr><td rowspan="1" colspan="1">N2<sup>i</sup>—Co—N1<sup>i</sup></td><td rowspan="1" colspan="1">90.40 (6)</td><td rowspan="1" colspan="1">C30—C29—C28</td><td rowspan="1" colspan="1">107.74 (19)</td></tr><tr><td rowspan="1" colspan="1">N1—Co—N1<sup>i</sup></td><td rowspan="1" colspan="1">180.000 (1)</td><td rowspan="1" colspan="1">C32—C29—C28</td><td rowspan="1" colspan="1">112.59 (19)</td></tr><tr><td rowspan="1" colspan="1">C5—N1—C2</td><td rowspan="1" colspan="1">105.66 (14)</td><td rowspan="1" colspan="1">C30—C29—C31</td><td rowspan="1" colspan="1">110.3 (2)</td></tr><tr><td rowspan="1" colspan="1">C5—N1—Co</td><td rowspan="1" colspan="1">126.80 (11)</td><td rowspan="1" colspan="1">C32—C29—C31</td><td rowspan="1" colspan="1">109.3 (2)</td></tr><tr><td rowspan="1" colspan="1">C2—N1—Co</td><td rowspan="1" colspan="1">127.53 (11)</td><td rowspan="1" colspan="1">C28—C29—C31</td><td rowspan="1" colspan="1">107.20 (18)</td></tr><tr><td rowspan="1" colspan="1">C7—N2—C10</td><td rowspan="1" colspan="1">105.43 (14)</td><td rowspan="1" colspan="1">C29—C30—H30A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C7—N2—Co</td><td rowspan="1" colspan="1">126.81 (12)</td><td rowspan="1" colspan="1">C29—C30—H30B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C10—N2—Co</td><td rowspan="1" colspan="1">127.76 (11)</td><td rowspan="1" colspan="1">H30A—C30—H30B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C17—N3—C16</td><td rowspan="1" colspan="1">123.67 (16)</td><td rowspan="1" colspan="1">C29—C30—H30C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C17—N3—HN3</td><td rowspan="1" colspan="1">118.2</td><td rowspan="1" colspan="1">H30A—C30—H30C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C16—N3—HN3</td><td rowspan="1" colspan="1">118.2</td><td rowspan="1" colspan="1">H30B—C30—H30C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C28—N4—C27</td><td rowspan="1" colspan="1">127.75 (17)</td><td rowspan="1" colspan="1">C29—C31—H31A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C28—N4—HN4</td><td rowspan="1" colspan="1">116.1</td><td rowspan="1" colspan="1">C29—C31—H31B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C27—N4—HN4</td><td rowspan="1" colspan="1">116.1</td><td rowspan="1" colspan="1">H31A—C31—H31B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C28—O2—K</td><td rowspan="1" colspan="1">152.04 (16)</td><td rowspan="1" colspan="1">C29—C31—H31C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C10<sup>i</sup>—C1—C2</td><td rowspan="1" colspan="1">122.97 (16)</td><td rowspan="1" colspan="1">H31A—C31—H31C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C10<sup>i</sup>—C1—C11</td><td rowspan="1" colspan="1">118.31 (15)</td><td rowspan="1" colspan="1">H31B—C31—H31C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C2—C1—C11</td><td rowspan="1" colspan="1">118.70 (15)</td><td rowspan="1" colspan="1">C29—C32—H32A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">N1—C2—C1</td><td rowspan="1" colspan="1">126.06 (15)</td><td rowspan="1" colspan="1">C29—C32—H32B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">N1—C2—C3</td><td rowspan="1" colspan="1">109.87 (15)</td><td rowspan="1" colspan="1">H32A—C32—H32B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C1—C2—C3</td><td rowspan="1" colspan="1">124.07 (16)</td><td rowspan="1" colspan="1">C29—C32—H32C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C4—C3—C2</td><td rowspan="1" colspan="1">107.40 (16)</td><td rowspan="1" colspan="1">H32A—C32—H32C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C4—C3—H3</td><td rowspan="1" colspan="1">126.3</td><td rowspan="1" colspan="1">H32B—C32—H32C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C2—C3—H3</td><td rowspan="1" colspan="1">126.3</td><td rowspan="1" colspan="1">N5—C33—Co</td><td rowspan="1" colspan="1">178.67 (17)</td></tr><tr><td rowspan="1" colspan="1">C3—C4—C5</td><td rowspan="1" colspan="1">107.01 (16)</td><td rowspan="1" colspan="1">O5<sup>ii</sup>—K—O5</td><td rowspan="1" colspan="1">180.0</td></tr><tr><td rowspan="1" colspan="1">C3—C4—H4</td><td rowspan="1" colspan="1">126.5</td><td rowspan="1" colspan="1">O5<sup>ii</sup>—K—O2</td><td rowspan="1" colspan="1">72.53 (5)</td></tr><tr><td rowspan="1" colspan="1">C5—C4—H4</td><td rowspan="1" colspan="1">126.5</td><td rowspan="1" colspan="1">O5—K—O2</td><td rowspan="1" colspan="1">107.47 (5)</td></tr><tr><td rowspan="1" colspan="1">N1—C5—C6</td><td rowspan="1" colspan="1">126.14 (15)</td><td rowspan="1" colspan="1">O5<sup>ii</sup>—K—O2<sup>ii</sup></td><td rowspan="1" colspan="1">107.47 (5)</td></tr><tr><td rowspan="1" colspan="1">N1—C5—C4</td><td rowspan="1" colspan="1">110.06 (15)</td><td rowspan="1" colspan="1">O5—K—O2<sup>ii</sup></td><td rowspan="1" colspan="1">72.53 (5)</td></tr><tr><td rowspan="1" colspan="1">C6—C5—C4</td><td rowspan="1" colspan="1">123.80 (16)</td><td rowspan="1" colspan="1">O2—K—O2<sup>ii</sup></td><td rowspan="1" colspan="1">180.000 (1)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—C7</td><td rowspan="1" colspan="1">123.56 (16)</td><td rowspan="1" colspan="1">O5<sup>ii</sup>—K—O4<sup>ii</sup></td><td rowspan="1" colspan="1">60.15 (4)</td></tr><tr><td rowspan="1" colspan="1">C5—C6—C22</td><td rowspan="1" colspan="1">118.87 (15)</td><td rowspan="1" colspan="1">O5—K—O4<sup>ii</sup></td><td rowspan="1" colspan="1">119.85 (4)</td></tr><tr><td rowspan="1" colspan="1">C7—C6—C22</td><td rowspan="1" colspan="1">117.55 (16)</td><td rowspan="1" colspan="1">O2—K—O4<sup>ii</sup></td><td rowspan="1" colspan="1">94.94 (5)</td></tr><tr><td rowspan="1" colspan="1">N2—C7—C6</td><td rowspan="1" colspan="1">126.18 (16)</td><td rowspan="1" colspan="1">O2<sup>ii</sup>—K—O4<sup>ii</sup></td><td rowspan="1" colspan="1">85.06 (5)</td></tr><tr><td rowspan="1" colspan="1">N2—C7—C8</td><td rowspan="1" colspan="1">110.27 (15)</td><td rowspan="1" colspan="1">O5<sup>ii</sup>—K—O4</td><td rowspan="1" colspan="1">119.85 (4)</td></tr><tr><td rowspan="1" colspan="1">C6—C7—C8</td><td rowspan="1" colspan="1">123.51 (16)</td><td rowspan="1" colspan="1">O5—K—O4</td><td rowspan="1" colspan="1">60.15 (4)</td></tr><tr><td rowspan="1" colspan="1">C9—C8—C7</td><td rowspan="1" colspan="1">106.85 (16)</td><td rowspan="1" colspan="1">O2—K—O4</td><td rowspan="1" colspan="1">85.06 (5)</td></tr><tr><td rowspan="1" colspan="1">C9—C8—H8</td><td rowspan="1" colspan="1">126.6</td><td rowspan="1" colspan="1">O2<sup>ii</sup>—K—O4</td><td rowspan="1" colspan="1">94.94 (5)</td></tr><tr><td rowspan="1" colspan="1">C7—C8—H8</td><td rowspan="1" colspan="1">126.6</td><td rowspan="1" colspan="1">O4<sup>ii</sup>—K—O4</td><td rowspan="1" colspan="1">180.0</td></tr><tr><td rowspan="1" colspan="1">C8—C9—C10</td><td rowspan="1" colspan="1">107.43 (16)</td><td rowspan="1" colspan="1">O5<sup>ii</sup>—K—O3<sup>ii</sup></td><td rowspan="1" colspan="1">119.74 (4)</td></tr><tr><td rowspan="1" colspan="1">C8—C9—H9</td><td rowspan="1" colspan="1">126.3</td><td rowspan="1" colspan="1">O5—K—O3<sup>ii</sup></td><td rowspan="1" colspan="1">60.26 (4)</td></tr><tr><td rowspan="1" colspan="1">C10—C9—H9</td><td rowspan="1" colspan="1">126.3</td><td rowspan="1" colspan="1">O2—K—O3<sup>ii</sup></td><td rowspan="1" colspan="1">100.93 (5)</td></tr><tr><td rowspan="1" colspan="1">N2—C10—C1<sup>i</sup></td><td rowspan="1" colspan="1">126.01 (16)</td><td rowspan="1" colspan="1">O2<sup>ii</sup>—K—O3<sup>ii</sup></td><td rowspan="1" colspan="1">79.07 (5)</td></tr><tr><td rowspan="1" colspan="1">N2—C10—C9</td><td rowspan="1" colspan="1">110.00 (15)</td><td rowspan="1" colspan="1">O4<sup>ii</sup>—K—O3<sup>ii</sup></td><td rowspan="1" colspan="1">61.01 (4)</td></tr><tr><td rowspan="1" colspan="1">C1<sup>i</sup>—C10—C9</td><td rowspan="1" colspan="1">123.91 (16)</td><td rowspan="1" colspan="1">O4—K—O3<sup>ii</sup></td><td rowspan="1" colspan="1">118.99 (4)</td></tr><tr><td rowspan="1" colspan="1">C16—C11—C12</td><td rowspan="1" colspan="1">119.00 (17)</td><td rowspan="1" colspan="1">O5<sup>ii</sup>—K—O3</td><td rowspan="1" colspan="1">60.26 (4)</td></tr><tr><td rowspan="1" colspan="1">C16—C11—C1</td><td rowspan="1" colspan="1">122.11 (16)</td><td rowspan="1" colspan="1">O5—K—O3</td><td rowspan="1" colspan="1">119.74 (4)</td></tr><tr><td rowspan="1" colspan="1">C12—C11—C1</td><td rowspan="1" colspan="1">118.89 (17)</td><td rowspan="1" colspan="1">O2—K—O3</td><td rowspan="1" colspan="1">79.07 (5)</td></tr><tr><td rowspan="1" colspan="1">C13—C12—C11</td><td rowspan="1" colspan="1">121.1 (2)</td><td rowspan="1" colspan="1">O2<sup>ii</sup>—K—O3</td><td rowspan="1" colspan="1">100.93 (5)</td></tr><tr><td rowspan="1" colspan="1">C13—C12—H12</td><td rowspan="1" colspan="1">119.5</td><td rowspan="1" colspan="1">O4<sup>ii</sup>—K—O3</td><td rowspan="1" colspan="1">118.99 (4)</td></tr><tr><td rowspan="1" colspan="1">C11—C12—H12</td><td rowspan="1" colspan="1">119.5</td><td rowspan="1" colspan="1">O4—K—O3</td><td rowspan="1" colspan="1">61.01 (4)</td></tr><tr><td rowspan="1" colspan="1">C14—C13—C12</td><td rowspan="1" colspan="1">119.4 (2)</td><td rowspan="1" colspan="1">O3<sup>ii</sup>—K—O3</td><td rowspan="1" colspan="1">180.00 (5)</td></tr><tr><td rowspan="1" colspan="1">C14—C13—H13</td><td rowspan="1" colspan="1">120.3</td><td rowspan="1" colspan="1">C36—O3—C35</td><td rowspan="1" colspan="1">111.99 (15)</td></tr><tr><td rowspan="1" colspan="1">C12—C13—H13</td><td rowspan="1" colspan="1">120.3</td><td rowspan="1" colspan="1">C36—O3—K</td><td rowspan="1" colspan="1">109.43 (12)</td></tr><tr><td rowspan="1" colspan="1">C13—C14—C15</td><td rowspan="1" colspan="1">120.76 (19)</td><td rowspan="1" colspan="1">C35—O3—K</td><td rowspan="1" colspan="1">109.30 (11)</td></tr><tr><td rowspan="1" colspan="1">C13—C14—H14</td><td rowspan="1" colspan="1">119.6</td><td rowspan="1" colspan="1">C38—O4—C37</td><td rowspan="1" colspan="1">113.48 (16)</td></tr><tr><td rowspan="1" colspan="1">C15—C14—H14</td><td rowspan="1" colspan="1">119.6</td><td rowspan="1" colspan="1">C38—O4—K</td><td rowspan="1" colspan="1">114.07 (11)</td></tr><tr><td rowspan="1" colspan="1">C14—C15—C16</td><td rowspan="1" colspan="1">119.9 (2)</td><td rowspan="1" colspan="1">C37—O4—K</td><td rowspan="1" colspan="1">114.16 (12)</td></tr><tr><td rowspan="1" colspan="1">C14—C15—H15</td><td rowspan="1" colspan="1">120.1</td><td rowspan="1" colspan="1">C34—O5—C39</td><td rowspan="1" colspan="1">112.95 (16)</td></tr><tr><td rowspan="1" colspan="1">C16—C15—H15</td><td rowspan="1" colspan="1">120.1</td><td rowspan="1" colspan="1">C34—O5—K</td><td rowspan="1" colspan="1">118.22 (11)</td></tr><tr><td rowspan="1" colspan="1">C11—C16—C15</td><td rowspan="1" colspan="1">119.81 (17)</td><td rowspan="1" colspan="1">C39—O5—K</td><td rowspan="1" colspan="1">117.03 (11)</td></tr><tr><td rowspan="1" colspan="1">C11—C16—N3</td><td rowspan="1" colspan="1">120.22 (16)</td><td rowspan="1" colspan="1">O5—C34—C35<sup>ii</sup></td><td rowspan="1" colspan="1">108.25 (17)</td></tr><tr><td rowspan="1" colspan="1">C15—C16—N3</td><td rowspan="1" colspan="1">119.93 (18)</td><td rowspan="1" colspan="1">O5—C34—H34A</td><td rowspan="1" colspan="1">110.0</td></tr><tr><td rowspan="1" colspan="1">O1—C17—N3</td><td rowspan="1" colspan="1">122.09 (18)</td><td rowspan="1" colspan="1">C35<sup>ii</sup>—C34—H34A</td><td rowspan="1" colspan="1">110.0</td></tr><tr><td rowspan="1" colspan="1">O1—C17—C18</td><td rowspan="1" colspan="1">122.41 (18)</td><td rowspan="1" colspan="1">O5—C34—H34B</td><td rowspan="1" colspan="1">110.0</td></tr><tr><td rowspan="1" colspan="1">N3—C17—C18</td><td rowspan="1" colspan="1">115.49 (17)</td><td rowspan="1" colspan="1">C35<sup>ii</sup>—C34—H34B</td><td rowspan="1" colspan="1">110.0</td></tr><tr><td rowspan="1" colspan="1">C21—C18—C19</td><td rowspan="1" colspan="1">109.60 (19)</td><td rowspan="1" colspan="1">H34A—C34—H34B</td><td rowspan="1" colspan="1">108.4</td></tr><tr><td rowspan="1" colspan="1">C21—C18—C17</td><td rowspan="1" colspan="1">109.07 (18)</td><td rowspan="1" colspan="1">O3—C35—C34<sup>ii</sup></td><td rowspan="1" colspan="1">110.08 (16)</td></tr><tr><td rowspan="1" colspan="1">C19—C18—C17</td><td rowspan="1" colspan="1">108.66 (18)</td><td rowspan="1" colspan="1">O3—C35—H35A</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">C21—C18—C20</td><td rowspan="1" colspan="1">110.6 (2)</td><td rowspan="1" colspan="1">C34<sup>ii</sup>—C35—H35A</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">C19—C18—C20</td><td rowspan="1" colspan="1">108.8 (2)</td><td rowspan="1" colspan="1">O3—C35—H35B</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">C17—C18—C20</td><td rowspan="1" colspan="1">110.01 (17)</td><td rowspan="1" colspan="1">C34<sup>ii</sup>—C35—H35B</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">C18—C19—H19A</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">H35A—C35—H35B</td><td rowspan="1" colspan="1">108.2</td></tr><tr><td rowspan="1" colspan="1">C18—C19—H19B</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">O3—C36—C37</td><td rowspan="1" colspan="1">110.25 (17)</td></tr><tr><td rowspan="1" colspan="1">H19A—C19—H19B</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">O3—C36—H36A</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">C18—C19—H19C</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">C37—C36—H36A</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">H19A—C19—H19C</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">O3—C36—H36B</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">H19B—C19—H19C</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">C37—C36—H36B</td><td rowspan="1" colspan="1">109.6</td></tr><tr><td rowspan="1" colspan="1">C18—C20—H20A</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">H36A—C36—H36B</td><td rowspan="1" colspan="1">108.1</td></tr><tr><td rowspan="1" colspan="1">C18—C20—H20B</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">O4—C37—C36</td><td rowspan="1" colspan="1">108.89 (18)</td></tr><tr><td rowspan="1" colspan="1">H20A—C20—H20B</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">O4—C37—H37A</td><td rowspan="1" colspan="1">109.9</td></tr><tr><td rowspan="1" colspan="1">C18—C20—H20C</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">C36—C37—H37A</td><td rowspan="1" colspan="1">109.9</td></tr><tr><td rowspan="1" colspan="1">H20A—C20—H20C</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">O4—C37—H37B</td><td rowspan="1" colspan="1">109.9</td></tr><tr><td rowspan="1" colspan="1">H20B—C20—H20C</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">C36—C37—H37B</td><td rowspan="1" colspan="1">109.9</td></tr><tr><td rowspan="1" colspan="1">C18—C21—H21A</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">H37A—C37—H37B</td><td rowspan="1" colspan="1">108.3</td></tr><tr><td rowspan="1" colspan="1">C18—C21—H21B</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">O4—C38—C39</td><td rowspan="1" colspan="1">109.51 (17)</td></tr><tr><td rowspan="1" colspan="1">H21A—C21—H21B</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">O4—C38—H38A</td><td rowspan="1" colspan="1">109.8</td></tr><tr><td rowspan="1" colspan="1">C18—C21—H21C</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">C39—C38—H38A</td><td rowspan="1" colspan="1">109.8</td></tr><tr><td rowspan="1" colspan="1">H21A—C21—H21C</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">O4—C38—H38B</td><td rowspan="1" colspan="1">109.8</td></tr><tr><td rowspan="1" colspan="1">H21B—C21—H21C</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">C39—C38—H38B</td><td rowspan="1" colspan="1">109.8</td></tr><tr><td rowspan="1" colspan="1">C23—C22—C27</td><td rowspan="1" colspan="1">118.63 (17)</td><td rowspan="1" colspan="1">H38A—C38—H38B</td><td rowspan="1" colspan="1">108.2</td></tr><tr><td rowspan="1" colspan="1">C23—C22—C6</td><td rowspan="1" colspan="1">120.80 (16)</td><td rowspan="1" colspan="1">O5—C39—C38</td><td rowspan="1" colspan="1">108.63 (17)</td></tr><tr><td rowspan="1" colspan="1">C27—C22—C6</td><td rowspan="1" colspan="1">120.55 (16)</td><td rowspan="1" colspan="1">O5—C39—H39A</td><td rowspan="1" colspan="1">110.0</td></tr><tr><td rowspan="1" colspan="1">C22—C23—C24</td><td rowspan="1" colspan="1">121.24 (19)</td><td rowspan="1" colspan="1">C38—C39—H39A</td><td rowspan="1" colspan="1">110.0</td></tr><tr><td rowspan="1" colspan="1">C22—C23—H23</td><td rowspan="1" colspan="1">119.4</td><td rowspan="1" colspan="1">O5—C39—H39B</td><td rowspan="1" colspan="1">110.0</td></tr><tr><td rowspan="1" colspan="1">C24—C23—H23</td><td rowspan="1" colspan="1">119.4</td><td rowspan="1" colspan="1">C38—C39—H39B</td><td rowspan="1" colspan="1">110.0</td></tr><tr><td rowspan="1" colspan="1">C25—C24—C23</td><td rowspan="1" colspan="1">119.5 (2)</td><td rowspan="1" colspan="1">H39A—C39—H39B</td><td rowspan="1" colspan="1">108.3</td></tr><tr><td rowspan="1" colspan="1">C25—C24—H24</td><td rowspan="1" colspan="1">120.3</td><td rowspan="1" colspan="1">H1O6—O6—H2O6</td><td rowspan="1" colspan="1">115 (3)</td></tr><tr><td rowspan="1" colspan="1">C23—C24—H24</td><td rowspan="1" colspan="1">120.3</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>+2; (ii) −<italic>x</italic>+1, −<italic>y</italic>+1, −<italic>z</italic>+1.</p></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, º)</title><p>Cg1, Cg2, Cg3 and Cg5 are the centroids of the N1/C2–C5, N2/C7–C10,
Co/N1/C2/C1/C10'/N2' and Co/N2/C10/C1'/C2'/N1' rings respectively.</p><table-wrap position="anchor" id="d1e4712"><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">N3—H<italic>N</italic>3···O6</td><td rowspan="1" colspan="1">0.88</td><td rowspan="1" colspan="1">2.09</td><td rowspan="1" colspan="1">2.966 (2)</td><td rowspan="1" colspan="1">172</td></tr><tr><td rowspan="1" colspan="1">O6—H1<italic>O</italic>6···N5<sup>iii</sup></td><td rowspan="1" colspan="1">0.87</td><td rowspan="1" colspan="1">1.95 (2)</td><td rowspan="1" colspan="1">2.810 (3)</td><td rowspan="1" colspan="1">172 (2)</td></tr><tr><td rowspan="1" colspan="1">C20—H20<italic>C</italic>···O6</td><td rowspan="1" colspan="1">0.98</td><td rowspan="1" colspan="1">2.51</td><td rowspan="1" colspan="1">3.413 (3)</td><td rowspan="1" colspan="1">153</td></tr><tr><td rowspan="1" colspan="1">O6—H2<italic>O</italic>6···<italic>Cg</italic>2<sup>i</sup></td><td rowspan="1" colspan="1">0.88</td><td rowspan="1" colspan="1">2.73 (2)</td><td rowspan="1" colspan="1">3.272 (2)</td><td rowspan="1" colspan="1">121 (2)</td></tr><tr><td rowspan="1" colspan="1">O6—H2<italic>O</italic>6···<italic>Cg</italic>3</td><td rowspan="1" colspan="1">0.88</td><td rowspan="1" colspan="1">2.81 (2)</td><td rowspan="1" colspan="1">3.455 (2)</td><td rowspan="1" colspan="1">131 (2)</td></tr><tr><td rowspan="1" colspan="1">O6—H2<italic>O</italic>6···<italic>Cg</italic>5<sup>i</sup></td><td rowspan="1" colspan="1">0.88</td><td rowspan="1" colspan="1">2.81 (2)</td><td rowspan="1" colspan="1">3.455 (2)</td><td rowspan="1" colspan="1">131 (2)</td></tr><tr><td rowspan="1" colspan="1">C21—H21<italic>B</italic>···<italic>Cg</italic>1<sup>iv</sup></td><td rowspan="1" colspan="1">0.98</td><td rowspan="1" colspan="1">2.82</td><td rowspan="1" colspan="1">3.737 (3)</td><td rowspan="1" colspan="1">156</td></tr></table></table-wrap><p>Symmetry codes: (i) −<italic>x</italic>+1, −<italic>y</italic>+2, −<italic>z</italic>+2; (iii) −<italic>x</italic>+2, −<italic>y</italic>+2, −<italic>z</italic>+2; (iv) <italic>x</italic>+1, <italic>y</italic>, <italic>z</italic>.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Agilent (2012). <italic>CrysAlis PRO</italic> Agilent Technologies Ltd, Yarnton, England.</mixed-citation></ref><ref id="bb2"><mixed-citation publication-type="other">Ali, B. B., Belkhiria, M. S., Giorgi, M. & Nasri, H. (2011). <italic>Open J. Inorg. Chem.</italic><bold>1</bold>, 39–46.</mixed-citation></ref><ref id="bb3"><mixed-citation publication-type="other">Allen, F. H. (2002). <italic>Acta Cryst.</italic> B<bold>58</bold>, 380–388.</mixed-citation></ref><ref id="bb4"><mixed-citation publication-type="other">Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). <italic>J. Appl. Cryst.</italic><bold>38</bold>, 381–388.</mixed-citation></ref><ref id="bb5"><mixed-citation publication-type="other">Burnett, M. N. & Johnson, C. K. (1996). <italic>ORTEPIII</italic> Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.</mixed-citation></ref><ref id="bb6"><mixed-citation publication-type="other">Collman, J. P., Brauman, J. I., Doxsee, K. M., Halbert, T. R., Hayes, S. E. & Suslick, K. S. (1978). <italic>J. Am. Chem. Soc</italic><bold>100</bold>, 2761–2766.</mixed-citation></ref><ref id="bb7"><mixed-citation publication-type="other">Farrugia, L. J. (2012). <italic>J. Appl. Cryst.</italic><bold>45</bold>, 849–854.</mixed-citation></ref><ref id="bb8"><mixed-citation publication-type="other">Hoshino, M., Sonoki, H., Miyazaki, Y., Iimura, Y. & Yamamoto, K. (2000). <italic>Inorg. Chem.</italic><bold>39</bold>, 4850–4857.</mixed-citation></ref><ref id="bb9"><mixed-citation publication-type="other">Iimuna, Y., Sakurai, T. & Yamamoto, K. (1988). <italic>Bull. Chem. Soc. Jpn</italic>, <bold>61</bold>, 821–826.</mixed-citation></ref><ref id="bb10"><mixed-citation publication-type="other">Konarev, D., Khasanov, S. S., Saito, G., Lybovskaya, R. N., Yoshida, Y. & Otsuka, A. (2003). <italic>Chem. Eur. J</italic><bold>9</bold>, 3837–3848.</mixed-citation></ref><ref id="bb11"><mixed-citation publication-type="other">Li, J., Noll, B. C., Oliver, A. G., Ferraudi, G., Lappin, A. G. & Scheidt, W. R. (2010). <italic>Inorg. Chem</italic><bold>49</bold>, 2398–2406.</mixed-citation></ref><ref id="bb12"><mixed-citation publication-type="other">Pratt, J. M. (1972). <italic>Inorganic Chemistry of Vitamine B12</italic>, pp. 250–251. London: Academic Press.</mixed-citation></ref><ref id="bb13"><mixed-citation publication-type="other">Sheldrick, G. M. (2008). <italic>Acta Cryst.</italic> A<bold>64</bold>, 112–122.</mixed-citation></ref></ref-list></back><floats-group><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Selected bond lengths (Å)</title></caption><table frame="hsides" rules="groups"><tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co—N1</td><td style="" rowspan="1" colspan="1" align="char" valign="top">1.9853 (13)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co—N2</td><td style="" rowspan="1" colspan="1" align="char" valign="top">1.9834 (14)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co—C33</td><td style="" rowspan="1" colspan="1" align="char" valign="top">1.9129 (18)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">K—O2<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.7789 (15)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">K—O3</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.8633 (13)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">K—O4</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.7917 (13)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">K—O5</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.7505 (13)</td></tr></tbody></table><table-wrap-foot><p>Symmetry code: (i) <inline-formula><inline-graphic xlink:href="e-70-0m104-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.</p></table-wrap-foot></table-wrap><table-wrap id="table2" position="float"><label>Table 2</label><caption><title>Hydrogen-bond geometry (Å, °)</title><p><italic>Cg</italic>1, <italic>Cg</italic>2, <italic>Cg</italic>3 and <italic>Cg</italic>5 are the centroids of the N1/C2–C5, N2/C7–C10, Co/N1/C2/C1/C10′/N2′ and Co/N2/C10/C1′/C2′/N1′ rings respectively.</p></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">N3—H<italic>N</italic>3⋯O6</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.88</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.09</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.966 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">172</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O6—H1<italic>O</italic>6⋯N5<sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.87</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.95 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.810 (3)</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">C20—H20<italic>C</italic>⋯O6</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.98</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.51</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.413 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">153</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O6—H2<italic>O</italic>6⋯<italic>Cg</italic>2<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.88</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.73 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.272 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">121 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O6—H2<italic>O</italic>6⋯<italic>Cg</italic>3</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.88</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.81 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.455 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">131 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O6—H2<italic>O</italic>6⋯<italic>Cg</italic>5<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.88</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.81 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.455 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">131 (2)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C21—H21<italic>B</italic>⋯<italic>Cg</italic>1<sup>iv</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.98</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.82</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.737 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">156</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (ii) <inline-formula><inline-graphic xlink:href="e-70-0m104-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-70-0m104-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iv) <inline-formula><inline-graphic xlink:href="e-70-0m104-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>.</p></table-wrap-foot></table-wrap></floats-group></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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