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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Bis(2,6-dimethylanilinium) diaquabis(dihydrogen diphosphato-κ<sup>2</sup><italic>O</italic>,<italic>O</italic>′)cobaltate(II)</title><author><name sortKey="Saad, Ahlem Ben" sort="Saad, Ahlem Ben" uniqKey="Saad A" first="Ahlem Ben" last="Saad">Ahlem Ben Saad</name><affiliation><nlm:aff id="a">Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna Bizerte,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Selmi, Ahmed" sort="Selmi, Ahmed" uniqKey="Selmi A" first="Ahmed" last="Selmi">Ahmed Selmi</name><affiliation><nlm:aff id="a">Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna Bizerte,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Rzaigui, Mohamed" sort="Rzaigui, Mohamed" uniqKey="Rzaigui M" first="Mohamed" last="Rzaigui">Mohamed Rzaigui</name><affiliation><nlm:aff id="a">Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna Bizerte,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Akriche, Samah Toumi" sort="Akriche, Samah Toumi" uniqKey="Akriche S" first="Samah Toumi" last="Akriche">Samah Toumi Akriche</name><affiliation><nlm:aff id="a">Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna Bizerte,<country>Tunisia</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">24764950</idno><idno type="pmc">3998415</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998415</idno><idno type="RBID">PMC:3998415</idno><idno type="doi">10.1107/S1600536814002530</idno><date when="2014">2014</date><idno type="wicri:Area/Pmc/Corpus">000379</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000379</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Bis(2,6-dimethylanilinium) diaquabis(dihydrogen diphosphato-κ<sup>2</sup><italic>O</italic>,<italic>O</italic>′)cobaltate(II)</title><author><name sortKey="Saad, Ahlem Ben" sort="Saad, Ahlem Ben" uniqKey="Saad A" first="Ahlem Ben" last="Saad">Ahlem Ben Saad</name><affiliation><nlm:aff id="a">Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna Bizerte,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Selmi, Ahmed" sort="Selmi, Ahmed" uniqKey="Selmi A" first="Ahmed" last="Selmi">Ahmed Selmi</name><affiliation><nlm:aff id="a">Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna Bizerte,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Rzaigui, Mohamed" sort="Rzaigui, Mohamed" uniqKey="Rzaigui M" first="Mohamed" last="Rzaigui">Mohamed Rzaigui</name><affiliation><nlm:aff id="a">Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna Bizerte,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Akriche, Samah Toumi" sort="Akriche, Samah Toumi" uniqKey="Akriche S" first="Samah Toumi" last="Akriche">Samah Toumi Akriche</name><affiliation><nlm:aff id="a">Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna Bizerte,<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>In the title compound, (C<sub>8</sub>H<sub>12</sub>N)<sub>2</sub>[Co(H<sub>2</sub>P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>], the Co<sup>2+</sup> ion lies on a crystallographic inversion centre and adopts a slightly distorted octahedral CoO<sub>6</sub> coordination geometry arising from two chelating diphosphate [H<sub>2</sub>P<sub>2</sub>O<sub>7</sub>]<sup>2−</sup> ligands and two <italic>trans</italic> water molecules. In the crystal, the components are linked by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds and weak aromatic π–π stacking [shortest centroid–centroid separation = 3.778 (2) Å] interactions. (001) layers of alternating organic cations and complex inorganic anions are apparent.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct></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">24764950</article-id><article-id pub-id-type="pmc">3998415</article-id><article-id pub-id-type="publisher-id">hb7194</article-id><article-id pub-id-type="doi">10.1107/S1600536814002530</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536814002530</article-id><article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject></subj-group></article-categories><title-group><article-title>Bis(2,6-dimethylanilinium) diaquabis(dihydrogen diphosphato-κ<sup>2</sup><italic>O</italic>,<italic>O</italic>′)cobaltate(II)</article-title><alt-title><italic>(C<sub>8</sub>H<sub>12</sub>N)<sub>2</sub>[Co(H<sub>2</sub>P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Saad</surname><given-names>Ahlem Ben</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Selmi</surname><given-names>Ahmed</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><contrib contrib-type="author"><name><surname>Rzaigui</surname><given-names>Mohamed</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><contrib contrib-type="author"><name><surname>Akriche</surname><given-names>Samah Toumi</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><aff id="a"><label>a</label>Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna Bizerte,<country>Tunisia</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>ahmedselmi09@yahoo.fr</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>08</day><month>2</month><year>2014</year></pub-date><pub-date pub-type="pmc-release"><day>08</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>m86</fpage><lpage>m87</lpage><history><date date-type="received"><day>03</day><month>2</month><year>2014</year></date><date date-type="accepted"><day>04</day><month>2</month><year>2014</year></date></history><permissions><copyright-statement>© Saad 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/S1600536814002530">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>In the title compound, (C<sub>8</sub>H<sub>12</sub>N)<sub>2</sub>[Co(H<sub>2</sub>P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>], the Co<sup>2+</sup> ion lies on a crystallographic inversion centre and adopts a slightly distorted octahedral CoO<sub>6</sub> coordination geometry arising from two chelating diphosphate [H<sub>2</sub>P<sub>2</sub>O<sub>7</sub>]<sup>2−</sup> ligands and two <italic>trans</italic> water molecules. In the crystal, the components are linked by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds and weak aromatic π–π stacking [shortest centroid–centroid separation = 3.778 (2) Å] interactions. (001) layers of alternating organic cations and complex inorganic anions are apparent.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature </title><p>For related structures, see: Ahmed <italic>et al.</italic> (2006<xref ref-type="bibr" rid="bb1"> ▶</xref>); Selmi <italic>et al.</italic> (2006<xref ref-type="bibr" rid="bb12"> ▶</xref>, 2009<xref ref-type="bibr" rid="bb13"> ▶</xref>); Gharbi <italic>et al.</italic> (1994<xref ref-type="bibr" rid="bb9"> ▶</xref>); Gharbi & Jouini (2004<xref ref-type="bibr" rid="bb8"> ▶</xref>); Elboulali <italic>et al.</italic> (2013<italic>a</italic><xref ref-type="bibr" rid="bb3"> ▶</xref>,<italic>b</italic><xref ref-type="bibr" rid="bb4"> ▶</xref>); Essehli <italic>et al.</italic> (2006<xref ref-type="bibr" rid="bb6"> ▶</xref>).<chem-struct id="scheme1"><graphic xlink:href="e-70-00m86-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>(C<sub>8</sub>H<sub>12</sub>N)<sub>2</sub>[Co(H<sub>2</sub>P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]</p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 691.25</p></list-item><list-item><p>Triclinic, <inline-formula><inline-graphic xlink:href="e-70-00m86-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 7.320 (3) Å</p></list-item><list-item><p><italic>b</italic> = 7.584 (4) Å</p></list-item><list-item><p><italic>c</italic> = 13.413 (2) Å</p></list-item><list-item><p>α = 85.35 (3)°</p></list-item><list-item><p>β = 75.56 (2)°</p></list-item><list-item><p>γ = 74.42 (5)°</p></list-item><list-item><p><italic>V</italic> = 694.5 (5) Å<sup>3</sup></p></list-item><list-item><p><italic>Z</italic> = 1</p></list-item><list-item><p>Ag <italic>K</italic>α radiation</p></list-item><list-item><p>λ = 0.56087 Å</p></list-item><list-item><p>μ = 0.48 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 293 K</p></list-item><list-item><p>0.40 × 0.30 × 0.20 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>Enraf–Nonius CAD-4 diffractometer</p></list-item><list-item><p>Absorption correction: ψ scan (North <italic>et al.</italic>, 1968<xref ref-type="bibr" rid="bb11"> ▶</xref>) <italic>T</italic><sub>min</sub> = 0.799, <italic>T</italic><sub>max</sub> = 0.982</p></list-item><list-item><p>9085 measured reflections</p></list-item><list-item><p>6683 independent reflections</p></list-item><list-item><p>5514 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.080</p></list-item><list-item><p>2 standard reflections every 120 min intensity decay: 5%</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>)] = 0.061</p></list-item><list-item><p><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.168</p></list-item><list-item><p><italic>S</italic> = 1.04</p></list-item><list-item><p>6683 reflections</p></list-item><list-item><p>189 parameters</p></list-item><list-item><p>3 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> = 1.57 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −0.82 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e722"><title></title><p>Data collection: <italic>CAD-4 EXPRESS</italic> (Enraf–Nonius, 1994<xref ref-type="bibr" rid="bb5"> ▶</xref>); cell refinement: <italic>CAD-4 EXPRESS</italic>; data reduction: <italic>XCAD4</italic> (Harms & Wocadlo, 1996<xref ref-type="bibr" rid="bb10"> ▶</xref>); program(s) used to solve structure: <italic>SHELXS97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb14"> ▶</xref>); program(s) used to refine structure: <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb14"> ▶</xref>); molecular graphics: <italic>ORTEP-3 for Windows</italic> (Farrugia, 2012<xref ref-type="bibr" rid="bb7"> ▶</xref>) and <italic>DIAMOND</italic> (Brandenburg & Putz, 2005<xref ref-type="bibr" rid="bb2"> ▶</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. DOI: <ext-link ext-link-type="uri" xlink:href="http://dx.doi.org/10.1107/S1600536814002530/hb7194sup1.cif">10.1107/S1600536814002530/hb7194sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-70-00m86-sup1.cif" xlink:type="simple" id="d35e152" 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/S1600536814002530/hb7194Isup2.hkl">10.1107/S1600536814002530/hb7194Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-70-00m86-Isup2.hkl" xlink:type="simple" id="d35e159" 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=984995"></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?hb7194&file=hb7194sup0.html&mime=text/html"> crystallographic information</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendcif?hb7194sup1&Qmime=cif">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?hb7194&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?hb7194">HB7194</ext-link>).</p></fn></fn-group><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>1. Comment </title><p>The present work is a part of our investigation of diphosphate materials of
mixed organic-metal cations. Here, we report a new synthesized one:
(C<sub>8</sub>H<sub>12</sub>N)<sub>2</sub>[Co(H<sub>2</sub>P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] (I).</p><p>The asymmetric unit of (I) is made up of a half of mononuclear
[Co(H<sub>2</sub>P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sup>2-</sup> moiety and one of
<italic>2</italic>,<italic>6</italic>-xylidinium cation. As Co<sup>2+</sup> ion lie on inversion centre,
the complete formula unit is generated by this element of symmetry (Fig. 1).</p><p>The inorganic component is made up of anionic monomeric units of formula
[Co(H<sub>2</sub>P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sup>2-</sup>, in which the six-coordinated cobalt (II)
ions are linked by means of O—H···O (with 2.505 (3) Å < O···O <
2.947 (3) Å see Table 1) hydrogen bonds to develop anionic layers running
perpendicular to <italic>c</italic> axis. Similar
[<italic>M</italic>(H<sub>2</sub>P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sup>2n-</sup> two-dimensional topological
framework can be also found in the previously reported diphosphate materials
(Selmi <italic>et al.</italic>, 2006, 2009;
Elboulali <italic>et al.</italic>, 2013<italic>a</italic>,<italic>b</italic>). The cobalt
(II) complex adopts
a distorted octahedral where
the four O atoms of diphospahte bidentate ligand (O1, O5, O1<sup>i</sup> and O5<sup>i</sup> with
(i); -<italic>x</italic> + 1, -<italic>y</italic> + 1, -<italic>z</italic> + 1) fill the equatorial
positions and the two symmetry equivalent O atoms of water molecules (O1W,
O1W<sup>i</sup> with (i); -<italic>x</italic> + 1, -<italic>y</italic> + 1, -<italic>z</italic> + 1) occupy the
apical ones. The bond distances and angles in CoO<sub>6</sub> are sufficiently close to
those found in the related <italic>M</italic><sup>II</sup>O<sub>6</sub> complexes featuring the chelating
diphosphate ligand (Ahmed <italic>et al.</italic>, 2006; Elboulali <italic>et al.</italic>,
2013<italic>a</italic>, 2013<italic>b</italic>; Essehli <italic>et al.</italic>,
2006; Gharbi <italic>et al.</italic>,
1994; Gharbi <italic>et al.</italic>, 2004; Selmi <italic>et al.</italic>,
2006 and 2009).</p><p>Two phosphorous atoms are tetrahedrally coordinated and covalently linked
through O4 to form a P<sub>2</sub>O<sub>7</sub> group with bent geometry (P1–O4–P2 =
129.66 (12) °) and quasi-eclipsed conformation as confirmed by the torsion
angle values 11.66°, 5.76° and 7.16° respectively of O5—P2—P1—O1,
O7—P2—P1—O3 and O6—P2—P1—O2.</p><p>In the crystal of 1, the 2,6-xylidinium cations are linked by means
N—H···O and C—H···O hydrogen bonds to inorganic layers thanks to NH<sub>3</sub>group of the protonated cations (Fig. 2). It's to be noted that two adjacent
cations interact by weak π···π stacking interactions (values
of the inter-planar distances of 3.778 (2) Å).</p></sec><sec id="experimental"><title>2. Experimental </title><p>Pink blocks of the title compound were grown at room temperature by slow
evaporation from water-ethanol (80/20) solution containing a stoichiometric
mixture of CoCl<sub>2</sub>·6H<sub>2</sub>O (0.12 mg, 0.5 mmol), <italic>2</italic>,<italic>6</italic>-xylidine
(0.12 mL,1 mmol) and N<sub>4</sub>P<sub>2</sub>O<sub>7</sub>.10H<sub>2</sub>O (0.45 mg, 1 mmol) dissolved in 2 ml
of hydrochloric acid solution (2<italic>M</italic>).</p></sec><sec id="refinement"><title>3. Refinement </title><p>Due to poor quality of the crystal when being diffracted, some bad reflections
(with (Iobs-Icalc)/SigmaW > 10) are observed. For the final refinement they
are omitted. H atoms attached to C, O and N atoms were fixed geometrically and
treated as riding, with C—H = 0.93 Å with <italic>U</italic><sub>iso</sub>(H) = 1.2Ueq(C) for
aromatic ring and C—H = 0.96 Å and N—H = 0.89 Å respectively for CH<sub>3</sub>and NH<sub>3</sub> cation radicals and O—H = 0.82 Å for diphosphoric anion with
<italic>U</italic><sub>iso</sub>(H) = 1.5Ueq(C, O or N). The water H atoms were refined using
restraints [O—H = 0.85 (1) A °, H···H = 1.44 (2) A ° and <italic>U</italic><sub>iso</sub>(H)
= 1.5Ueq(O)].</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>An ORTEP view of (I) with displacement ellipsoids drawn at the 30% probability level. H atoms are represented as small spheres of arbitrary radii. Hydrogen bonds are represented as dashed lines. [Symmetry code: (i) 1 - x, 1 - y, 1 - z.]</p></caption><graphic xlink:href="e-70-00m86-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>Perspetive view of crystal packing of (I). The H-atoms not involved in H-bonding are omitted.</p></caption><graphic xlink:href="e-70-00m86-fig2"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e377"><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">(C<sub>8</sub>H<sub>12</sub>N)<sub>2</sub>[Co(H<sub>2</sub>P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]</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> = 691.25</td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 357</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> = 1.653 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1"><italic>a</italic> = 7.320 (3) Å</td><td rowspan="1" colspan="1">Ag <italic>K</italic>α radiation, λ = 0.56087 Å</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 7.584 (4) Å</td><td rowspan="1" colspan="1">Cell parameters from 25 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 13.413 (2) Å</td><td rowspan="1" colspan="1">θ = 9–11°</td></tr><tr><td rowspan="1" colspan="1">α = 85.35 (3)°</td><td rowspan="1" colspan="1">µ = 0.48 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1">β = 75.56 (2)°</td><td rowspan="1" colspan="1"><italic>T</italic> = 293 K</td></tr><tr><td rowspan="1" colspan="1">γ = 74.42 (5)°</td><td rowspan="1" colspan="1">Prism, pink</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 694.5 (5) Å<sup>3</sup></td><td rowspan="1" colspan="1">0.40 × 0.30 × 0.20 mm</td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e525"><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">Enraf–Nonius CAD-4 diffractometer</td><td rowspan="1" colspan="1">5514 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</td></tr><tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td><td rowspan="1" colspan="1"><italic>R</italic><sub>int</sub> = 0.080</td></tr><tr><td rowspan="1" colspan="1">Graphite monochromator</td><td rowspan="1" colspan="1">θ<sub>max</sub> = 28.0°, θ<sub>min</sub> = 2.2°</td></tr><tr><td rowspan="1" colspan="1">non–profiled ω scans</td><td rowspan="1" colspan="1"><italic>h</italic> = −12→12</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: ψ scan (North <italic>et al.</italic>, 1968)</td><td rowspan="1" colspan="1"><italic>k</italic> = −12→12</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.799, <italic>T</italic><sub>max</sub> = 0.982</td><td rowspan="1" colspan="1"><italic>l</italic> = −5→22</td></tr><tr><td rowspan="1" colspan="1">9085 measured reflections</td><td rowspan="1" colspan="1">2 standard reflections every 120 min</td></tr><tr><td rowspan="1" colspan="1">6683 independent reflections</td><td rowspan="1" colspan="1"> intensity decay: 5%</td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e648"><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>)] = 0.061</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>) = 0.168</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> = 1.04</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.0826<italic>P</italic>)<sup>2</sup> + 0.9452<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">6683 reflections</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> = 0.005</td></tr><tr><td rowspan="1" colspan="1">189 parameters</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 1.57 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">3 restraints</td><td rowspan="1" colspan="1">Δρ<sub>min</sub> = −0.82 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="d1e806"><table rules="all" frame="box" style="table-layout:fixed"><tr><td rowspan="1" colspan="1">Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.</td></tr><tr><td rowspan="1" colspan="1">Refinement. Refinement of <italic>F</italic><sup>2</sup> against ALL reflections. The weighted <italic>R</italic>-factor
<italic>wR</italic> and goodness of fit <italic>S</italic> are based on <italic>F</italic><sup>2</sup>, conventional
<italic>R</italic>-factors <italic>R</italic> are based on <italic>F</italic>, with <italic>F</italic> set to zero for
negative <italic>F</italic><sup>2</sup>. The threshold expression of <italic>F</italic><sup>2</sup> >
σ(<italic>F</italic><sup>2</sup>) is used only for calculating <italic>R</italic>-factors(gt) <italic>etc</italic>.
and is not relevant to the choice of reflections for refinement.
<italic>R</italic>-factors based on <italic>F</italic><sup>2</sup> are statistically about twice as large
as those based on <italic>F</italic>, and <italic>R</italic>- factors based on ALL data will be
even larger.</td></tr></table></table-wrap></sec><sec id="tablewrapcoords"><title>Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å<sup>2</sup>)</title><table-wrap position="anchor" id="d1e905"><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">Co1</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">0.01796 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">P1</td><td rowspan="1" colspan="1">0.69129 (7)</td><td rowspan="1" colspan="1">0.72084 (7)</td><td rowspan="1" colspan="1">0.63065 (4)</td><td rowspan="1" colspan="1">0.01948 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">P2</td><td rowspan="1" colspan="1">0.80524 (7)</td><td rowspan="1" colspan="1">0.75466 (7)</td><td rowspan="1" colspan="1">0.40670 (4)</td><td rowspan="1" colspan="1">0.01867 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.5727 (2)</td><td rowspan="1" colspan="1">0.5931 (2)</td><td rowspan="1" colspan="1">0.62242 (13)</td><td rowspan="1" colspan="1">0.0242 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.8322 (3)</td><td rowspan="1" colspan="1">0.6463 (2)</td><td rowspan="1" colspan="1">0.70245 (15)</td><td rowspan="1" colspan="1">0.0287 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2</td><td rowspan="1" colspan="1">0.8794</td><td rowspan="1" colspan="1">0.5361</td><td rowspan="1" colspan="1">0.6937</td><td rowspan="1" colspan="1">0.043*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.5808 (3)</td><td rowspan="1" colspan="1">0.9121 (2)</td><td rowspan="1" colspan="1">0.66208 (16)</td><td rowspan="1" colspan="1">0.0306 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.8430 (2)</td><td rowspan="1" colspan="1">0.7284 (3)</td><td rowspan="1" colspan="1">0.52092 (14)</td><td rowspan="1" colspan="1">0.0274 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.6535 (2)</td><td rowspan="1" colspan="1">0.6611 (2)</td><td rowspan="1" colspan="1">0.40048 (13)</td><td rowspan="1" colspan="1">0.0245 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">1.0029 (2)</td><td rowspan="1" colspan="1">0.6880 (2)</td><td rowspan="1" colspan="1">0.33643 (15)</td><td rowspan="1" colspan="1">0.0281 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O7</td><td rowspan="1" colspan="1">0.7321 (3)</td><td rowspan="1" colspan="1">0.9654 (2)</td><td rowspan="1" colspan="1">0.39394 (17)</td><td rowspan="1" colspan="1">0.0308 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H7</td><td rowspan="1" colspan="1">0.6270</td><td rowspan="1" colspan="1">0.9903</td><td rowspan="1" colspan="1">0.3778</td><td rowspan="1" colspan="1">0.046*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1W</td><td rowspan="1" colspan="1">0.7487 (2)</td><td rowspan="1" colspan="1">0.2730 (2)</td><td rowspan="1" colspan="1">0.49181 (18)</td><td rowspan="1" colspan="1">0.0327 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1W1</td><td rowspan="1" colspan="1">0.748 (6)</td><td rowspan="1" colspan="1">0.178 (4)</td><td rowspan="1" colspan="1">0.462 (3)</td><td rowspan="1" colspan="1">0.049*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H2W1</td><td rowspan="1" colspan="1">0.865 (4)</td><td rowspan="1" colspan="1">0.291 (5)</td><td rowspan="1" colspan="1">0.477 (3)</td><td rowspan="1" colspan="1">0.049*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.3681 (3)</td><td rowspan="1" colspan="1">0.7717 (3)</td><td rowspan="1" colspan="1">0.26576 (15)</td><td rowspan="1" colspan="1">0.0258 (3)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1A</td><td rowspan="1" colspan="1">0.3675</td><td rowspan="1" colspan="1">0.8804</td><td rowspan="1" colspan="1">0.2865</td><td rowspan="1" colspan="1">0.039*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1B</td><td rowspan="1" colspan="1">0.4577</td><td rowspan="1" colspan="1">0.6849</td><td rowspan="1" colspan="1">0.2885</td><td rowspan="1" colspan="1">0.039*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H1C</td><td rowspan="1" colspan="1">0.2511</td><td rowspan="1" colspan="1">0.7508</td><td rowspan="1" colspan="1">0.2908</td><td rowspan="1" colspan="1">0.039*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.4143 (4)</td><td rowspan="1" colspan="1">0.7700 (4)</td><td rowspan="1" colspan="1">0.15241 (18)</td><td rowspan="1" colspan="1">0.0291 (4)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.2798 (5)</td><td rowspan="1" colspan="1">0.8852 (4)</td><td rowspan="1" colspan="1">0.1038 (2)</td><td rowspan="1" colspan="1">0.0367 (5)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.3238 (7)</td><td rowspan="1" colspan="1">0.8820 (6)</td><td rowspan="1" colspan="1">−0.0032 (3)</td><td rowspan="1" colspan="1">0.0530 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H3</td><td rowspan="1" colspan="1">0.2364</td><td rowspan="1" colspan="1">0.9570</td><td rowspan="1" colspan="1">−0.0382</td><td rowspan="1" colspan="1">0.064*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.4949 (8)</td><td rowspan="1" colspan="1">0.7695 (7)</td><td rowspan="1" colspan="1">−0.0583 (2)</td><td rowspan="1" colspan="1">0.0616 (12)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H4</td><td rowspan="1" colspan="1">0.5210</td><td rowspan="1" colspan="1">0.7680</td><td rowspan="1" colspan="1">−0.1298</td><td rowspan="1" colspan="1">0.074*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.6260 (6)</td><td rowspan="1" colspan="1">0.6602 (6)</td><td rowspan="1" colspan="1">−0.0078 (2)</td><td rowspan="1" colspan="1">0.0540 (10)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H5</td><td rowspan="1" colspan="1">0.7416</td><td rowspan="1" colspan="1">0.5865</td><td rowspan="1" colspan="1">−0.0457</td><td rowspan="1" colspan="1">0.065*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.5902 (5)</td><td rowspan="1" colspan="1">0.6569 (4)</td><td rowspan="1" colspan="1">0.0994 (2)</td><td rowspan="1" colspan="1">0.0378 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.0963 (5)</td><td rowspan="1" colspan="1">1.0126 (5)</td><td rowspan="1" colspan="1">0.1621 (3)</td><td rowspan="1" colspan="1">0.0477 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H7A</td><td rowspan="1" colspan="1">0.0077</td><td rowspan="1" colspan="1">0.9431</td><td rowspan="1" colspan="1">0.1985</td><td rowspan="1" colspan="1">0.072*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H7B</td><td rowspan="1" colspan="1">0.0364</td><td rowspan="1" colspan="1">1.0961</td><td rowspan="1" colspan="1">0.1147</td><td rowspan="1" colspan="1">0.072*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H7C</td><td rowspan="1" colspan="1">0.1273</td><td rowspan="1" colspan="1">1.0802</td><td rowspan="1" colspan="1">0.2102</td><td rowspan="1" colspan="1">0.072*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.7374 (5)</td><td rowspan="1" colspan="1">0.5355 (6)</td><td rowspan="1" colspan="1">0.1532 (3)</td><td rowspan="1" colspan="1">0.0556 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H8A</td><td rowspan="1" colspan="1">0.8042</td><td rowspan="1" colspan="1">0.6090</td><td rowspan="1" colspan="1">0.1783</td><td rowspan="1" colspan="1">0.083*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H8B</td><td rowspan="1" colspan="1">0.8302</td><td rowspan="1" colspan="1">0.4477</td><td rowspan="1" colspan="1">0.1057</td><td rowspan="1" colspan="1">0.083*</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">H8C</td><td rowspan="1" colspan="1">0.6715</td><td rowspan="1" colspan="1">0.4726</td><td rowspan="1" colspan="1">0.2100</td><td rowspan="1" colspan="1">0.083*</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="d1e1389"><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">Co1</td><td rowspan="1" colspan="1">0.01549 (15)</td><td rowspan="1" colspan="1">0.01757 (15)</td><td rowspan="1" colspan="1">0.02352 (17)</td><td rowspan="1" colspan="1">−0.00720 (11)</td><td rowspan="1" colspan="1">−0.00640 (12)</td><td rowspan="1" colspan="1">−0.00003 (12)</td></tr><tr><td rowspan="1" colspan="1">P1</td><td rowspan="1" colspan="1">0.0174 (2)</td><td rowspan="1" colspan="1">0.01835 (19)</td><td rowspan="1" colspan="1">0.0248 (2)</td><td rowspan="1" colspan="1">−0.00437 (15)</td><td rowspan="1" colspan="1">−0.00820 (16)</td><td rowspan="1" colspan="1">−0.00249 (16)</td></tr><tr><td rowspan="1" colspan="1">P2</td><td rowspan="1" colspan="1">0.01319 (18)</td><td rowspan="1" colspan="1">0.01767 (19)</td><td rowspan="1" colspan="1">0.0260 (2)</td><td rowspan="1" colspan="1">−0.00567 (14)</td><td rowspan="1" colspan="1">−0.00438 (15)</td><td rowspan="1" colspan="1">−0.00018 (16)</td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.0256 (7)</td><td rowspan="1" colspan="1">0.0265 (7)</td><td rowspan="1" colspan="1">0.0252 (7)</td><td rowspan="1" colspan="1">−0.0133 (5)</td><td rowspan="1" colspan="1">−0.0071 (5)</td><td rowspan="1" colspan="1">−0.0016 (5)</td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.0286 (7)</td><td rowspan="1" colspan="1">0.0271 (7)</td><td rowspan="1" colspan="1">0.0330 (8)</td><td rowspan="1" colspan="1">−0.0007 (6)</td><td rowspan="1" colspan="1">−0.0171 (6)</td><td rowspan="1" colspan="1">−0.0051 (6)</td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.0286 (7)</td><td rowspan="1" colspan="1">0.0206 (6)</td><td rowspan="1" colspan="1">0.0450 (10)</td><td rowspan="1" colspan="1">−0.0003 (6)</td><td rowspan="1" colspan="1">−0.0174 (7)</td><td rowspan="1" colspan="1">−0.0082 (6)</td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.0206 (6)</td><td rowspan="1" colspan="1">0.0389 (8)</td><td rowspan="1" colspan="1">0.0276 (7)</td><td rowspan="1" colspan="1">−0.0137 (6)</td><td rowspan="1" colspan="1">−0.0087 (5)</td><td rowspan="1" colspan="1">0.0010 (6)</td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.0236 (6)</td><td rowspan="1" colspan="1">0.0279 (7)</td><td rowspan="1" colspan="1">0.0279 (7)</td><td rowspan="1" colspan="1">−0.0154 (5)</td><td rowspan="1" colspan="1">−0.0083 (5)</td><td rowspan="1" colspan="1">0.0032 (5)</td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.0176 (6)</td><td rowspan="1" colspan="1">0.0248 (7)</td><td rowspan="1" colspan="1">0.0369 (9)</td><td rowspan="1" colspan="1">−0.0044 (5)</td><td rowspan="1" colspan="1">0.0010 (6)</td><td rowspan="1" colspan="1">0.0012 (6)</td></tr><tr><td rowspan="1" colspan="1">O7</td><td rowspan="1" colspan="1">0.0235 (7)</td><td rowspan="1" colspan="1">0.0185 (6)</td><td rowspan="1" colspan="1">0.0539 (11)</td><td rowspan="1" colspan="1">−0.0040 (5)</td><td rowspan="1" colspan="1">−0.0166 (7)</td><td rowspan="1" colspan="1">−0.0014 (6)</td></tr><tr><td rowspan="1" colspan="1">O1W</td><td rowspan="1" colspan="1">0.0191 (6)</td><td rowspan="1" colspan="1">0.0259 (7)</td><td rowspan="1" colspan="1">0.0549 (12)</td><td rowspan="1" colspan="1">−0.0031 (6)</td><td rowspan="1" colspan="1">−0.0118 (7)</td><td rowspan="1" colspan="1">−0.0099 (7)</td></tr><tr><td rowspan="1" colspan="1">N1</td><td rowspan="1" colspan="1">0.0265 (8)</td><td rowspan="1" colspan="1">0.0297 (8)</td><td rowspan="1" colspan="1">0.0232 (8)</td><td rowspan="1" colspan="1">−0.0104 (7)</td><td rowspan="1" colspan="1">−0.0062 (6)</td><td rowspan="1" colspan="1">0.0003 (6)</td></tr><tr><td rowspan="1" colspan="1">C1</td><td rowspan="1" colspan="1">0.0362 (11)</td><td rowspan="1" colspan="1">0.0345 (10)</td><td rowspan="1" colspan="1">0.0227 (9)</td><td rowspan="1" colspan="1">−0.0204 (9)</td><td rowspan="1" colspan="1">−0.0061 (8)</td><td rowspan="1" colspan="1">0.0002 (8)</td></tr><tr><td rowspan="1" colspan="1">C2</td><td rowspan="1" colspan="1">0.0475 (14)</td><td rowspan="1" colspan="1">0.0433 (13)</td><td rowspan="1" colspan="1">0.0310 (11)</td><td rowspan="1" colspan="1">−0.0272 (12)</td><td rowspan="1" colspan="1">−0.0166 (10)</td><td rowspan="1" colspan="1">0.0089 (10)</td></tr><tr><td rowspan="1" colspan="1">C3</td><td rowspan="1" colspan="1">0.078 (3)</td><td rowspan="1" colspan="1">0.068 (2)</td><td rowspan="1" colspan="1">0.0340 (14)</td><td rowspan="1" colspan="1">−0.045 (2)</td><td rowspan="1" colspan="1">−0.0286 (16)</td><td rowspan="1" colspan="1">0.0146 (14)</td></tr><tr><td rowspan="1" colspan="1">C4</td><td rowspan="1" colspan="1">0.099 (3)</td><td rowspan="1" colspan="1">0.080 (3)</td><td rowspan="1" colspan="1">0.0228 (12)</td><td rowspan="1" colspan="1">−0.057 (3)</td><td rowspan="1" colspan="1">−0.0082 (16)</td><td rowspan="1" colspan="1">0.0011 (14)</td></tr><tr><td rowspan="1" colspan="1">C5</td><td rowspan="1" colspan="1">0.070 (2)</td><td rowspan="1" colspan="1">0.065 (2)</td><td rowspan="1" colspan="1">0.0286 (13)</td><td rowspan="1" colspan="1">−0.0376 (19)</td><td rowspan="1" colspan="1">0.0110 (14)</td><td rowspan="1" colspan="1">−0.0132 (13)</td></tr><tr><td rowspan="1" colspan="1">C6</td><td rowspan="1" colspan="1">0.0413 (13)</td><td rowspan="1" colspan="1">0.0433 (13)</td><td rowspan="1" colspan="1">0.0295 (11)</td><td rowspan="1" colspan="1">−0.0205 (11)</td><td rowspan="1" colspan="1">0.0030 (10)</td><td rowspan="1" colspan="1">−0.0084 (10)</td></tr><tr><td rowspan="1" colspan="1">C7</td><td rowspan="1" colspan="1">0.0455 (16)</td><td rowspan="1" colspan="1">0.0484 (17)</td><td rowspan="1" colspan="1">0.0554 (19)</td><td rowspan="1" colspan="1">−0.0149 (13)</td><td rowspan="1" colspan="1">−0.0249 (15)</td><td rowspan="1" colspan="1">0.0147 (14)</td></tr><tr><td rowspan="1" colspan="1">C8</td><td rowspan="1" colspan="1">0.0376 (15)</td><td rowspan="1" colspan="1">0.061 (2)</td><td rowspan="1" colspan="1">0.057 (2)</td><td rowspan="1" colspan="1">−0.0017 (15)</td><td rowspan="1" colspan="1">0.0009 (14)</td><td rowspan="1" colspan="1">−0.0131 (17)</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, º)</title><table-wrap position="anchor" id="d1e1828"><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">Co1—O5<sup>i</sup></td><td rowspan="1" colspan="1">2.0645 (18)</td><td rowspan="1" colspan="1">N1—H1B</td><td rowspan="1" colspan="1">0.8900</td></tr><tr><td rowspan="1" colspan="1">Co1—O5</td><td rowspan="1" colspan="1">2.0645 (18)</td><td rowspan="1" colspan="1">N1—H1C</td><td rowspan="1" colspan="1">0.8900</td></tr><tr><td rowspan="1" colspan="1">Co1—O1</td><td rowspan="1" colspan="1">2.0744 (17)</td><td rowspan="1" colspan="1">C1—C2</td><td rowspan="1" colspan="1">1.386 (4)</td></tr><tr><td rowspan="1" colspan="1">Co1—O1<sup>i</sup></td><td rowspan="1" colspan="1">2.0744 (17)</td><td rowspan="1" colspan="1">C1—C6</td><td rowspan="1" colspan="1">1.396 (4)</td></tr><tr><td rowspan="1" colspan="1">Co1—O1W<sup>i</sup></td><td rowspan="1" colspan="1">2.130 (2)</td><td rowspan="1" colspan="1">C2—C3</td><td rowspan="1" colspan="1">1.391 (4)</td></tr><tr><td rowspan="1" colspan="1">Co1—O1W</td><td rowspan="1" colspan="1">2.130 (2)</td><td rowspan="1" colspan="1">C2—C7</td><td rowspan="1" colspan="1">1.500 (5)</td></tr><tr><td rowspan="1" colspan="1">P1—O1</td><td rowspan="1" colspan="1">1.4905 (17)</td><td rowspan="1" colspan="1">C3—C4</td><td rowspan="1" colspan="1">1.383 (7)</td></tr><tr><td rowspan="1" colspan="1">P1—O3</td><td rowspan="1" colspan="1">1.495 (2)</td><td rowspan="1" colspan="1">C3—H3</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">P1—O2</td><td rowspan="1" colspan="1">1.5505 (18)</td><td rowspan="1" colspan="1">C4—C5</td><td rowspan="1" colspan="1">1.369 (7)</td></tr><tr><td rowspan="1" colspan="1">P1—O4</td><td rowspan="1" colspan="1">1.6151 (19)</td><td rowspan="1" colspan="1">C4—H4</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">P2—O5</td><td rowspan="1" colspan="1">1.4910 (17)</td><td rowspan="1" colspan="1">C5—C6</td><td rowspan="1" colspan="1">1.395 (4)</td></tr><tr><td rowspan="1" colspan="1">P2—O6</td><td rowspan="1" colspan="1">1.4971 (18)</td><td rowspan="1" colspan="1">C5—H5</td><td rowspan="1" colspan="1">0.9300</td></tr><tr><td rowspan="1" colspan="1">P2—O7</td><td rowspan="1" colspan="1">1.5529 (19)</td><td rowspan="1" colspan="1">C6—C8</td><td rowspan="1" colspan="1">1.509 (6)</td></tr><tr><td rowspan="1" colspan="1">P2—O4</td><td rowspan="1" colspan="1">1.6110 (19)</td><td rowspan="1" colspan="1">C7—H7A</td><td rowspan="1" colspan="1">0.9600</td></tr><tr><td rowspan="1" colspan="1">O2—H2</td><td rowspan="1" colspan="1">0.8200</td><td rowspan="1" colspan="1">C7—H7B</td><td rowspan="1" colspan="1">0.9600</td></tr><tr><td rowspan="1" colspan="1">O7—H7</td><td rowspan="1" colspan="1">0.8200</td><td rowspan="1" colspan="1">C7—H7C</td><td rowspan="1" colspan="1">0.9600</td></tr><tr><td rowspan="1" colspan="1">O1W—H1W1</td><td rowspan="1" colspan="1">0.856 (18)</td><td rowspan="1" colspan="1">C8—H8A</td><td rowspan="1" colspan="1">0.9600</td></tr><tr><td rowspan="1" colspan="1">O1W—H2W1</td><td rowspan="1" colspan="1">0.867 (18)</td><td rowspan="1" colspan="1">C8—H8B</td><td rowspan="1" colspan="1">0.9600</td></tr><tr><td rowspan="1" colspan="1">N1—C1</td><td rowspan="1" colspan="1">1.473 (3)</td><td rowspan="1" colspan="1">C8—H8C</td><td rowspan="1" colspan="1">0.9600</td></tr><tr><td rowspan="1" colspan="1">N1—H1A</td><td rowspan="1" colspan="1">0.8900</td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O5<sup>i</sup>—Co1—O5</td><td rowspan="1" colspan="1">180.0</td><td rowspan="1" colspan="1">C1—N1—H1B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">O5<sup>i</sup>—Co1—O1</td><td rowspan="1" colspan="1">90.34 (7)</td><td rowspan="1" colspan="1">H1A—N1—H1B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">O5—Co1—O1</td><td rowspan="1" colspan="1">89.66 (7)</td><td rowspan="1" colspan="1">C1—N1—H1C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">O5<sup>i</sup>—Co1—O1<sup>i</sup></td><td rowspan="1" colspan="1">89.66 (7)</td><td rowspan="1" colspan="1">H1A—N1—H1C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">O5—Co1—O1<sup>i</sup></td><td rowspan="1" colspan="1">90.34 (7)</td><td rowspan="1" colspan="1">H1B—N1—H1C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">O1—Co1—O1<sup>i</sup></td><td rowspan="1" colspan="1">180.0</td><td rowspan="1" colspan="1">C2—C1—C6</td><td rowspan="1" colspan="1">123.4 (3)</td></tr><tr><td rowspan="1" colspan="1">O5<sup>i</sup>—Co1—O1W<sup>i</sup></td><td rowspan="1" colspan="1">93.83 (8)</td><td rowspan="1" colspan="1">C2—C1—N1</td><td rowspan="1" colspan="1">117.4 (2)</td></tr><tr><td rowspan="1" colspan="1">O5—Co1—O1W<sup>i</sup></td><td rowspan="1" colspan="1">86.17 (8)</td><td rowspan="1" colspan="1">C6—C1—N1</td><td rowspan="1" colspan="1">119.2 (2)</td></tr><tr><td rowspan="1" colspan="1">O1—Co1—O1W<sup>i</sup></td><td rowspan="1" colspan="1">92.18 (8)</td><td rowspan="1" colspan="1">C1—C2—C3</td><td rowspan="1" colspan="1">117.1 (3)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—O1W<sup>i</sup></td><td rowspan="1" colspan="1">87.82 (8)</td><td rowspan="1" colspan="1">C1—C2—C7</td><td rowspan="1" colspan="1">122.5 (3)</td></tr><tr><td rowspan="1" colspan="1">O5<sup>i</sup>—Co1—O1W</td><td rowspan="1" colspan="1">86.17 (8)</td><td rowspan="1" colspan="1">C3—C2—C7</td><td rowspan="1" colspan="1">120.4 (3)</td></tr><tr><td rowspan="1" colspan="1">O5—Co1—O1W</td><td rowspan="1" colspan="1">93.83 (8)</td><td rowspan="1" colspan="1">C4—C3—C2</td><td rowspan="1" colspan="1">121.2 (4)</td></tr><tr><td rowspan="1" colspan="1">O1—Co1—O1W</td><td rowspan="1" colspan="1">87.82 (8)</td><td rowspan="1" colspan="1">C4—C3—H3</td><td rowspan="1" colspan="1">119.4</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—O1W</td><td rowspan="1" colspan="1">92.18 (8)</td><td rowspan="1" colspan="1">C2—C3—H3</td><td rowspan="1" colspan="1">119.4</td></tr><tr><td rowspan="1" colspan="1">O1W<sup>i</sup>—Co1—O1W</td><td rowspan="1" colspan="1">180.0</td><td rowspan="1" colspan="1">C5—C4—C3</td><td rowspan="1" colspan="1">120.0 (3)</td></tr><tr><td rowspan="1" colspan="1">O1—P1—O3</td><td rowspan="1" colspan="1">116.44 (11)</td><td rowspan="1" colspan="1">C5—C4—H4</td><td rowspan="1" colspan="1">120.0</td></tr><tr><td rowspan="1" colspan="1">O1—P1—O2</td><td rowspan="1" colspan="1">112.85 (11)</td><td rowspan="1" colspan="1">C3—C4—H4</td><td rowspan="1" colspan="1">120.0</td></tr><tr><td rowspan="1" colspan="1">O3—P1—O2</td><td rowspan="1" colspan="1">107.98 (11)</td><td rowspan="1" colspan="1">C4—C5—C6</td><td rowspan="1" colspan="1">121.5 (4)</td></tr><tr><td rowspan="1" colspan="1">O1—P1—O4</td><td rowspan="1" colspan="1">108.32 (10)</td><td rowspan="1" colspan="1">C4—C5—H5</td><td rowspan="1" colspan="1">119.2</td></tr><tr><td rowspan="1" colspan="1">O3—P1—O4</td><td rowspan="1" colspan="1">108.67 (12)</td><td rowspan="1" colspan="1">C6—C5—H5</td><td rowspan="1" colspan="1">119.2</td></tr><tr><td rowspan="1" colspan="1">O2—P1—O4</td><td rowspan="1" colspan="1">101.45 (10)</td><td rowspan="1" colspan="1">C5—C6—C1</td><td rowspan="1" colspan="1">116.8 (3)</td></tr><tr><td rowspan="1" colspan="1">O5—P2—O6</td><td rowspan="1" colspan="1">116.77 (11)</td><td rowspan="1" colspan="1">C5—C6—C8</td><td rowspan="1" colspan="1">120.5 (3)</td></tr><tr><td rowspan="1" colspan="1">O5—P2—O7</td><td rowspan="1" colspan="1">111.33 (10)</td><td rowspan="1" colspan="1">C1—C6—C8</td><td rowspan="1" colspan="1">122.8 (3)</td></tr><tr><td rowspan="1" colspan="1">O6—P2—O7</td><td rowspan="1" colspan="1">109.58 (11)</td><td rowspan="1" colspan="1">C2—C7—H7A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">O5—P2—O4</td><td rowspan="1" colspan="1">109.55 (9)</td><td rowspan="1" colspan="1">C2—C7—H7B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">O6—P2—O4</td><td rowspan="1" colspan="1">104.85 (10)</td><td rowspan="1" colspan="1">H7A—C7—H7B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">O7—P2—O4</td><td rowspan="1" colspan="1">103.77 (11)</td><td rowspan="1" colspan="1">C2—C7—H7C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">P1—O1—Co1</td><td rowspan="1" colspan="1">133.68 (10)</td><td rowspan="1" colspan="1">H7A—C7—H7C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">P1—O2—H2</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">H7B—C7—H7C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">P2—O4—P1</td><td rowspan="1" colspan="1">129.66 (11)</td><td rowspan="1" colspan="1">C6—C8—H8A</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">P2—O5—Co1</td><td rowspan="1" colspan="1">134.76 (11)</td><td rowspan="1" colspan="1">C6—C8—H8B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">P2—O7—H7</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1">H8A—C8—H8B</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">Co1—O1W—H1W1</td><td rowspan="1" colspan="1">116 (3)</td><td rowspan="1" colspan="1">C6—C8—H8C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">Co1—O1W—H2W1</td><td rowspan="1" colspan="1">120 (3)</td><td rowspan="1" colspan="1">H8A—C8—H8C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">H1W1—O1W—H2W1</td><td rowspan="1" colspan="1">111 (3)</td><td rowspan="1" colspan="1">H8B—C8—H8C</td><td rowspan="1" colspan="1">109.5</td></tr><tr><td rowspan="1" colspan="1">C1—N1—H1A</td><td rowspan="1" colspan="1">109.5</td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3—P1—O1—Co1</td><td rowspan="1" colspan="1">99.39 (16)</td><td rowspan="1" colspan="1">O1—Co1—O5—P2</td><td rowspan="1" colspan="1">17.64 (15)</td></tr><tr><td rowspan="1" colspan="1">O2—P1—O1—Co1</td><td rowspan="1" colspan="1">−134.89 (14)</td><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—O5—P2</td><td rowspan="1" colspan="1">−162.36 (15)</td></tr><tr><td rowspan="1" colspan="1">O4—P1—O1—Co1</td><td rowspan="1" colspan="1">−23.38 (17)</td><td rowspan="1" colspan="1">O1W<sup>i</sup>—Co1—O5—P2</td><td rowspan="1" colspan="1">109.84 (16)</td></tr><tr><td rowspan="1" colspan="1">O5<sup>i</sup>—Co1—O1—P1</td><td rowspan="1" colspan="1">178.85 (15)</td><td rowspan="1" colspan="1">O1W—Co1—O5—P2</td><td rowspan="1" colspan="1">−70.16 (16)</td></tr><tr><td rowspan="1" colspan="1">O5—Co1—O1—P1</td><td rowspan="1" colspan="1">−1.15 (15)</td><td rowspan="1" colspan="1">C6—C1—C2—C3</td><td rowspan="1" colspan="1">1.6 (4)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—O1—P1</td><td rowspan="1" colspan="1">10 (100)</td><td rowspan="1" colspan="1">N1—C1—C2—C3</td><td rowspan="1" colspan="1">−179.6 (2)</td></tr><tr><td rowspan="1" colspan="1">O1W<sup>i</sup>—Co1—O1—P1</td><td rowspan="1" colspan="1">−87.30 (15)</td><td rowspan="1" colspan="1">C6—C1—C2—C7</td><td rowspan="1" colspan="1">−176.8 (3)</td></tr><tr><td rowspan="1" colspan="1">O1W—Co1—O1—P1</td><td rowspan="1" colspan="1">92.70 (15)</td><td rowspan="1" colspan="1">N1—C1—C2—C7</td><td rowspan="1" colspan="1">2.0 (4)</td></tr><tr><td rowspan="1" colspan="1">O5—P2—O4—P1</td><td rowspan="1" colspan="1">−35.28 (19)</td><td rowspan="1" colspan="1">C1—C2—C3—C4</td><td rowspan="1" colspan="1">−0.4 (5)</td></tr><tr><td rowspan="1" colspan="1">O6—P2—O4—P1</td><td rowspan="1" colspan="1">−161.35 (15)</td><td rowspan="1" colspan="1">C7—C2—C3—C4</td><td rowspan="1" colspan="1">178.1 (3)</td></tr><tr><td rowspan="1" colspan="1">O7—P2—O4—P1</td><td rowspan="1" colspan="1">83.69 (17)</td><td rowspan="1" colspan="1">C2—C3—C4—C5</td><td rowspan="1" colspan="1">−0.9 (6)</td></tr><tr><td rowspan="1" colspan="1">O1—P1—O4—P2</td><td rowspan="1" colspan="1">47.67 (18)</td><td rowspan="1" colspan="1">C3—C4—C5—C6</td><td rowspan="1" colspan="1">1.0 (6)</td></tr><tr><td rowspan="1" colspan="1">O3—P1—O4—P2</td><td rowspan="1" colspan="1">−79.70 (17)</td><td rowspan="1" colspan="1">C4—C5—C6—C1</td><td rowspan="1" colspan="1">0.1 (5)</td></tr><tr><td rowspan="1" colspan="1">O2—P1—O4—P2</td><td rowspan="1" colspan="1">166.66 (15)</td><td rowspan="1" colspan="1">C4—C5—C6—C8</td><td rowspan="1" colspan="1">−179.8 (4)</td></tr><tr><td rowspan="1" colspan="1">O6—P2—O5—Co1</td><td rowspan="1" colspan="1">114.85 (16)</td><td rowspan="1" colspan="1">C2—C1—C6—C5</td><td rowspan="1" colspan="1">−1.5 (4)</td></tr><tr><td rowspan="1" colspan="1">O7—P2—O5—Co1</td><td rowspan="1" colspan="1">−118.29 (16)</td><td rowspan="1" colspan="1">N1—C1—C6—C5</td><td rowspan="1" colspan="1">179.7 (2)</td></tr><tr><td rowspan="1" colspan="1">O4—P2—O5—Co1</td><td rowspan="1" colspan="1">−4.09 (18)</td><td rowspan="1" colspan="1">C2—C1—C6—C8</td><td rowspan="1" colspan="1">178.5 (3)</td></tr><tr><td rowspan="1" colspan="1">O5<sup>i</sup>—Co1—O5—P2</td><td rowspan="1" colspan="1">−89 (100)</td><td rowspan="1" colspan="1">N1—C1—C6—C8</td><td rowspan="1" colspan="1">−0.3 (4)</td></tr></table></table-wrap><p>Symmetry code: (i) −<italic>x</italic>+1, −<italic>y</italic>+1, −<italic>z</italic>+1.</p></sec><sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, º)</title><table-wrap position="anchor" id="d1e2641"><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">O2—H2···O6<sup>ii</sup></td><td rowspan="1" colspan="1">0.82</td><td rowspan="1" colspan="1">1.72</td><td rowspan="1" colspan="1">2.532 (3)</td><td rowspan="1" colspan="1">174</td></tr><tr><td rowspan="1" colspan="1">O7—H7···O3<sup>iii</sup></td><td rowspan="1" colspan="1">0.82</td><td rowspan="1" colspan="1">1.70</td><td rowspan="1" colspan="1">2.505 (3)</td><td rowspan="1" colspan="1">167</td></tr><tr><td rowspan="1" colspan="1">O1<italic>W</italic>—H2<italic>W</italic>1···O4<sup>ii</sup></td><td rowspan="1" colspan="1">0.87 (2)</td><td rowspan="1" colspan="1">2.11 (2)</td><td rowspan="1" colspan="1">2.947 (3)</td><td rowspan="1" colspan="1">161 (4)</td></tr><tr><td rowspan="1" colspan="1">O1<italic>W</italic>—H1<italic>W</italic>1···O7<sup>iv</sup></td><td rowspan="1" colspan="1">0.86 (2)</td><td rowspan="1" colspan="1">1.96 (2)</td><td rowspan="1" colspan="1">2.813 (3)</td><td rowspan="1" colspan="1">177 (4)</td></tr><tr><td rowspan="1" colspan="1">N1—H1<italic>C</italic>···O6<sup>v</sup></td><td rowspan="1" colspan="1">0.89</td><td rowspan="1" colspan="1">1.94</td><td rowspan="1" colspan="1">2.828 (3)</td><td rowspan="1" colspan="1">175</td></tr><tr><td rowspan="1" colspan="1">N1—H1<italic>A</italic>···O3<sup>iii</sup></td><td rowspan="1" colspan="1">0.89</td><td rowspan="1" colspan="1">1.93</td><td rowspan="1" colspan="1">2.805 (3)</td><td rowspan="1" colspan="1">168</td></tr><tr><td rowspan="1" colspan="1">N1—H1<italic>B</italic>···O5</td><td rowspan="1" colspan="1">0.89</td><td rowspan="1" colspan="1">2.29</td><td rowspan="1" colspan="1">3.005 (3)</td><td rowspan="1" colspan="1">138</td></tr><tr><td rowspan="1" colspan="1">N1—H1<italic>B</italic>···O1<sup>i</sup></td><td rowspan="1" colspan="1">0.89</td><td rowspan="1" colspan="1">2.37</td><td rowspan="1" colspan="1">3.016 (3)</td><td rowspan="1" colspan="1">129</td></tr><tr><td rowspan="1" colspan="1">C7—H7<italic>C</italic>···O2<sup>iii</sup></td><td rowspan="1" colspan="1">0.96</td><td rowspan="1" colspan="1">2.58</td><td rowspan="1" colspan="1">3.497 (5)</td><td rowspan="1" colspan="1">160</td></tr><tr><td rowspan="1" colspan="1">C7—H7<italic>A</italic>···O6<sup>v</sup></td><td rowspan="1" colspan="1">0.96</td><td rowspan="1" colspan="1">2.57</td><td rowspan="1" colspan="1">3.343 (4)</td><td rowspan="1" colspan="1">138</td></tr></table></table-wrap><p>Symmetry codes: (i) −<italic>x</italic>+1, −<italic>y</italic>+1, −<italic>z</italic>+1; (ii) −<italic>x</italic>+2, −<italic>y</italic>+1, −<italic>z</italic>+1; (iii) −<italic>x</italic>+1, −<italic>y</italic>+2, −<italic>z</italic>+1; (iv) <italic>x</italic>, <italic>y</italic>−1, <italic>z</italic>; (v) <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">Ahmed, S., Samah, A. & Mohamed, R. (2006). <italic>Acta Cryst.</italic> E<bold>62</bold>, m1796–m1798.</mixed-citation></ref><ref id="bb2"><mixed-citation publication-type="other">Brandenburg, K. & Putz, H. (2005). <italic>DIAMOND</italic> Crystal Impact GbR, Bonn, Germany.</mixed-citation></ref><ref id="bb3"><mixed-citation publication-type="other">Elboulali, A., Akriche, S. & Rzaigui, M. (2013<italic>a</italic>). <italic>Acta Cryst.</italic> E<bold>69</bold>, m545–m546.</mixed-citation></ref><ref id="bb4"><mixed-citation publication-type="other">Elboulali, A., Akriche, S. & Rzaigui, M. (2013<italic>b</italic>). <italic>Acta Cryst.</italic> E<bold>69</bold>, m572.</mixed-citation></ref><ref id="bb5"><mixed-citation publication-type="other">Enraf–Nonius (1994). <italic>CAD-4 EXPRESS</italic> Enraf–Nonius, Delft, The Netherlands.</mixed-citation></ref><ref id="bb6"><mixed-citation publication-type="other">Essehli, R., El Bali, B., Lachkar, M., Svoboda, I. & Fuess, H. (2006). <italic>Acta Cryst.</italic> E<bold>62</bold>, m538–m541.</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">Gharbi, A. & Jouini, A. (2004). <italic>J. Chem. Crystallogr.</italic><bold>34</bold>, 11–13.</mixed-citation></ref><ref id="bb9"><mixed-citation publication-type="other">Gharbi, A., Jouini, A., Averbuch-Pouchot, M. T. & Durif, A. (1994). <italic>J. Solid State Chem.</italic><bold>111</bold>, 330–337.</mixed-citation></ref><ref id="bb10"><mixed-citation publication-type="other">Harms, K. & Wocadlo, S. (1996). <italic>XCAD4</italic> University of Marburg, Germany.</mixed-citation></ref><ref id="bb11"><mixed-citation publication-type="other">North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). <italic>Acta Cryst.</italic> A<bold>24</bold>, 351–359.</mixed-citation></ref><ref id="bb12"><mixed-citation publication-type="other">Selmi, A., Akriche, S. & Rzaigui, M. (2006). <italic>Anal. Sci.</italic><bold>22</bold>, x135–x136.</mixed-citation></ref><ref id="bb13"><mixed-citation publication-type="other">Selmi, A., Akriche, S. & Rzaigui, M. (2009). <italic>Acta Cryst.</italic> E<bold>65</bold>, m1487.</mixed-citation></ref><ref id="bb14"><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">Co1—O5</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.0645 (18)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co1—O1</td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.0744 (17)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co1—O1<italic>W</italic></td><td style="" rowspan="1" colspan="1" align="char" valign="top">2.130 (2)</td></tr></tbody></table></table-wrap><table-wrap id="table2" position="float"><label>Table 2</label><caption><title>Hydrogen-bond geometry (Å, °)</title></caption><table frame="hsides" rules="groups"><thead valign="bottom"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">H⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>⋯<italic>A</italic></th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>—H⋯<italic>A</italic></th></tr></thead><tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O2—H2⋯O6<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.82</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.72</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.532 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">174</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O7—H7⋯O3<sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.82</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.70</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.505 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">167</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1<italic>W</italic>—H2<italic>W</italic>1⋯O4<sup>i</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.87 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.11 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.947 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">161 (4)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1<italic>W</italic>—H1<italic>W</italic>1⋯O7<sup>iii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.86 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.96 (2)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.813 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">177 (4)</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N1—H1<italic>C</italic>⋯O6<sup>iv</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.89</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.94</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.828 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">175</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N1—H1<italic>A</italic>⋯O3<sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.89</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.93</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.805 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">168</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N1—H1<italic>B</italic>⋯O5</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.89</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.29</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.005 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">138</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">N1—H1<italic>B</italic>⋯O1<sup>v</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.89</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.37</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.016 (3)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">129</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C7—H7<italic>C</italic>⋯O2<sup>ii</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.96</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.58</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.497 (5)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">160</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">C7—H7<italic>A</italic>⋯O6<sup>iv</sup></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.96</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.57</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.343 (4)</td><td style="" rowspan="1" colspan="1" align="left" valign="top">138</td></tr></tbody></table><table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-70-00m86-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (ii) <inline-formula><inline-graphic xlink:href="e-70-00m86-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iii) <inline-formula><inline-graphic xlink:href="e-70-00m86-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (iv) <inline-formula><inline-graphic xlink:href="e-70-00m86-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula>; (v) <inline-formula><inline-graphic xlink:href="e-70-00m86-efi6.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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