CobaltMaghrebV1, Pmc, Corpus, bibRecord, 000389

(5,10,15,20-Tetraphenylporphyrinato-κ4N)cobalt(II)–18-crown-6 (1/1)

Identifieur interne : 000389 ( Pmc/Corpus ); précédent : 000388; suivant : 000390

(5,10,15,20-Tetraphenylporphyrinato-κ4N)cobalt(II)–18-crown-6 (1/1)

Auteurs : Anissa Mansour ; Mohamed Salah Belkhiria ; Jean-Claude Daran ; Habib Nasri

Source :

Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2010.

RBID : PMC:2979047

Abstract

The asymmetric unit of the title compound, [Co(C₄₄H₂₈N₄)]·C₁₂H₂₄O₆, contains one half of a Co^II(TPP) (TPP is tetraphenylporphyrin) complex and one half of an 18-crown-6 molecule of crystallization, both lying on inversion centers. The Co^II(TPP) complex exhibits a nearly planar conformation of the porphyrinate core [maximum deviation = 0.069 (2) Å] with an average Co—N distance of 1.971 (4) Å. The distance between the Co atom and the closest O atom of the 18-crown-6 molecule is 2.533 (2) Å, indicating a short non-bonded contact between the Co atom and the crown ether molecule. An ethylene group of the 18-crown-6 molecule is disordered over two sites with occupancies of 0.565 (7) and 0.435 (7).

Url:

http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979047

DOI: 10.1107/S1600536810012080
PubMed: 21579007
PubMed Central: 2979047

Links to Exploration step

PMC:2979047

Le document en format XML

<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">(5,10,15,20-Tetraphenylporphyrinato-κ<sup>4</sup>
<italic>N</italic>
)cobalt(II)–18-crown-6 (1/1)</title>
<author><name sortKey="Mansour, Anissa" sort="Mansour, Anissa" uniqKey="Mansour A" first="Anissa" last="Mansour">Anissa Mansour</name>
<affiliation><nlm:aff id="a">Département de Chimie, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 Monastir,<country>Tunisia</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Belkhiria, Mohamed Salah" sort="Belkhiria, Mohamed Salah" uniqKey="Belkhiria M" first="Mohamed Salah" last="Belkhiria">Mohamed Salah Belkhiria</name>
<affiliation><nlm:aff id="a">Département de Chimie, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 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 Norbonne, 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">Département de Chimie, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 Monastir,<country>Tunisia</country>
</nlm:aff>
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<date when="2010">2010</date>
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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">(5,10,15,20-Tetraphenylporphyrinato-κ<sup>4</sup>
<italic>N</italic>
)cobalt(II)–18-crown-6 (1/1)</title>
<author><name sortKey="Mansour, Anissa" sort="Mansour, Anissa" uniqKey="Mansour A" first="Anissa" last="Mansour">Anissa Mansour</name>
<affiliation><nlm:aff id="a">Département de Chimie, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 Monastir,<country>Tunisia</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Belkhiria, Mohamed Salah" sort="Belkhiria, Mohamed Salah" uniqKey="Belkhiria M" first="Mohamed Salah" last="Belkhiria">Mohamed Salah Belkhiria</name>
<affiliation><nlm:aff id="a">Département de Chimie, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 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 Norbonne, 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">Département de Chimie, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 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="2010">2010</date>
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<front><div type="abstract" xml:lang="en"><p>The asymmetric unit of the title compound, [Co(C<sub>44</sub>
H<sub>28</sub>
N<sub>4</sub>
)]·C<sub>12</sub>
H<sub>24</sub>
O<sub>6</sub>
, contains one half of a Co<sup>II</sup>
(TPP) (TPP is tetraphenylporphyrin) complex and one half of an 18-crown-6 molecule of crystallization, both lying on inversion centers. The Co<sup>II</sup>
(TPP) complex exhibits a nearly planar conformation of the porphyrinate core [maximum deviation = 0.069 (2) Å] with an average Co—N distance of 1.971 (4) Å. The distance between the Co atom and the closest O atom of the 18-crown-6 molecule is 2.533 (2) Å, indicating a short non-bonded contact between the Co atom and the crown ether molecule. An ethylene group of the 18-crown-6 molecule is disordered over two sites with occupancies of 0.565 (7) and 0.435 (7).</p>
</div>
</front>
<back><div1 type="bibliography"><listBibl><biblStruct></biblStruct>
<biblStruct></biblStruct>
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<pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
  <front><journal-meta><journal-id journal-id-type="nlm-ta">Acta Crystallogr Sect E Struct Rep Online</journal-id>
<journal-id journal-id-type="publisher-id">Acta Cryst. E</journal-id>
<journal-title-group><journal-title>Acta Crystallographica Section E: Structure Reports Online</journal-title>
</journal-title-group>
<issn pub-type="epub">1600-5368</issn>
<publisher><publisher-name>International Union of Crystallography</publisher-name>
</publisher>
</journal-meta>
<article-meta><article-id pub-id-type="pmid">21579007</article-id>
<article-id pub-id-type="pmc">2979047</article-id>
<article-id pub-id-type="publisher-id">pv2268</article-id>
<article-id pub-id-type="doi">10.1107/S1600536810012080</article-id>
<article-id pub-id-type="coden">ACSEBH</article-id>
<article-id pub-id-type="pii">S1600536810012080</article-id>
<article-categories><subj-group subj-group-type="heading"><subject>Metal-Organic Papers</subject>
</subj-group>
</article-categories>
<title-group><article-title>(5,10,15,20-Tetraphenylporphyrinato-κ<sup>4</sup>
<italic>N</italic>
)cobalt(II)–18-crown-6 (1/1)</article-title>
<alt-title><italic>[Co(C<sub>44</sub>
H<sub>28</sub>
N<sub>4</sub>
)]·C<sub>12</sub>
H<sub>24</sub>
O<sub>6</sub>
</italic>
</alt-title>
</title-group>
<contrib-group><contrib contrib-type="author"><name><surname>Mansour</surname>
<given-names>Anissa</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Belkhiria</surname>
<given-names>Mohamed Salah</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>
Département de Chimie, Faculté des Sciences de Monastir, Avenue de l’environnement, 5019 Monastir,<country>Tunisia</country>
</aff>
<aff id="b"><label>b</label>
Laboratoire de Chimie de Coordination, CNRS UPR 8241, 205 route de Norbonne, 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>5</month>
<year>2010</year>
</pub-date>
<pub-date pub-type="epub"><day>10</day>
<month>4</month>
<year>2010</year>
</pub-date>
<pub-date pub-type="pmc-release"><day>10</day>
<month>4</month>
<year>2010</year>
</pub-date>
<pmc-comment> PMC Release delay is 0 months and 0 days and was based on the 
 							. </pmc-comment>
      <volume>66</volume>
<issue>Pt 5</issue>
<issue-id pub-id-type="publisher-id">e100500</issue-id>
<fpage>m509</fpage>
<lpage>m510</lpage>
<history><date date-type="received"><day>18</day>
<month>3</month>
<year>2010</year>
</date>
<date date-type="accepted"><day>30</day>
<month>3</month>
<year>2010</year>
</date>
</history>
<permissions><copyright-statement>© Mansour et al. 2010</copyright-statement>
<copyright-year>2010</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/S1600536810012080">A full version of this article is available from Crystallography Journals Online.</self-uri>
<abstract><p>The asymmetric unit of the title compound, [Co(C<sub>44</sub>
H<sub>28</sub>
N<sub>4</sub>
)]·C<sub>12</sub>
H<sub>24</sub>
O<sub>6</sub>
, contains one half of a Co<sup>II</sup>
(TPP) (TPP is tetraphenylporphyrin) complex and one half of an 18-crown-6 molecule of crystallization, both lying on inversion centers. The Co<sup>II</sup>
(TPP) complex exhibits a nearly planar conformation of the porphyrinate core [maximum deviation = 0.069 (2) Å] with an average Co—N distance of 1.971 (4) Å. The distance between the Co atom and the closest O atom of the 18-crown-6 molecule is 2.533 (2) Å, indicating a short non-bonded contact between the Co atom and the crown ether molecule. An ethylene group of the 18-crown-6 molecule is disordered over two sites with occupancies of 0.565 (7) and 0.435 (7).</p>
</abstract>
</article-meta>
</front>
<body><sec id="sec1"><title>Related literature</title>
<p>For general background to cobalt porphyrin species and their applications, see: Sanders <italic>et al.</italic>
 (2000<xref ref-type="bibr" rid="bb12"> ▶</xref>
). For the synthesis of Co(II) tetraphenylporphyrin, see: Madure & Scheidt (1976<xref ref-type="bibr" rid="bb8"> ▶</xref>
). For related structures, see: Konarev <italic>et al.</italic>
 (2003<xref ref-type="bibr" rid="bb5"> ▶</xref>
, 2004<xref ref-type="bibr" rid="bb6"> ▶</xref>
); Nascimento <italic>et al.</italic>
 (2007<xref ref-type="bibr" rid="bb10"> ▶</xref>
); Smirnov <italic>et al.</italic>
 (1998<xref ref-type="bibr" rid="bb14"> ▶</xref>
); Lee <italic>et al.</italic>
 (2002<xref ref-type="bibr" rid="bb7"> ▶</xref>
); Iimura <italic>et al.</italic>
 (1988<xref ref-type="bibr" rid="bb4"> ▶</xref>
). For a description of the Cambridge Structural Database, see: Allen (2002<xref ref-type="bibr" rid="bb1"> ▶</xref>
). For the SIMU/ISOR restraints used in the refinement, see: McArdle (1995<xref ref-type="bibr" rid="bb9"> ▶</xref>
).<chem-struct id="scheme1"><graphic xlink:href="e-66-0m509-scheme1.jpg" position="float"></graphic>
</chem-struct>
</p>
</sec>
<sec sec-type="" id="sec2"><title>Experimental</title>
<sec id="sec2.1"><title></title>
<sec id="sec2.1.1"><title>Crystal data</title>
<p><list list-type="simple"><list-item><p>[Co(C<sub>44</sub>
H<sub>28</sub>
N<sub>4</sub>
)]·C<sub>12</sub>
H<sub>24</sub>
O<sub>6</sub>
</p>
</list-item>
<list-item><p><italic>M</italic>
<italic><sub>r</sub>
</italic>
 = 935.95</p>
</list-item>
<list-item><p>Triclinic, <inline-formula><inline-graphic xlink:href="e-66-0m509-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
</p>
</list-item>
<list-item><p><italic>a</italic>
 = 10.1464 (4) Å</p>
</list-item>
<list-item><p><italic>b</italic>
 = 11.0890 (6) Å</p>
</list-item>
<list-item><p><italic>c</italic>
 = 11.7570 (5) Å</p>
</list-item>
<list-item><p>α = 104.327 (4)°</p>
</list-item>
<list-item><p>β = 105.842 (4)°</p>
</list-item>
<list-item><p>γ = 108.284 (4)°</p>
</list-item>
<list-item><p><italic>V</italic>
 = 1125.12 (9) 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 = 0.44 mm<sup>−1</sup>
</p>
</list-item>
<list-item><p><italic>T</italic>
 = 180 K</p>
</list-item>
<list-item><p>0.25 × 0.24 × 0.21 mm</p>
</list-item>
</list>
</p>
</sec>
<sec id="sec2.1.2"><title>Data collection</title>
<p><list list-type="simple"><list-item><p>Oxford Diffraction Xcalibur diffractometer</p>
</list-item>
<list-item><p>Absorption correction: multi-scan (<italic>CrysAlis RED</italic>
; Oxford Diffraction, 2008<xref ref-type="bibr" rid="bb11"> ▶</xref>
) <italic>T</italic>
<sub>min</sub>
 = 0.927, <italic>T</italic>
<sub>max</sub>
 = 1.000</p>
</list-item>
<list-item><p>8862 measured reflections</p>
</list-item>
<list-item><p>4589 independent reflections</p>
</list-item>
<list-item><p>3977 reflections with <italic>I</italic>
 > 2σ(<italic>I</italic>
)</p>
</list-item>
<list-item><p><italic>R</italic>
<sub>int</sub>
 = 0.019</p>
</list-item>
</list>
</p>
</sec>
<sec id="sec2.1.3"><title>Refinement</title>
<p><list list-type="simple"><list-item><p><italic>R</italic>
[<italic>F</italic>
<sup>2</sup>
 > 2σ(<italic>F</italic>
<sup>2</sup>
)] = 0.037</p>
</list-item>
<list-item><p><italic>wR</italic>
(<italic>F</italic>
<sup>2</sup>
) = 0.100</p>
</list-item>
<list-item><p><italic>S</italic>
 = 1.10</p>
</list-item>
<list-item><p>4589 reflections</p>
</list-item>
<list-item><p>323 parameters</p>
</list-item>
<list-item><p>30 restraints</p>
</list-item>
<list-item><p>H-atom parameters constrained</p>
</list-item>
<list-item><p>Δρ<sub>max</sub>
 = 0.79 e Å<sup>−3</sup>
</p>
</list-item>
<list-item><p>Δρ<sub>min</sub>
 = −0.44 e Å<sup>−3</sup>
</p>
</list-item>
</list>
</p>
</sec>
</sec>
<sec id="d5e420"><title></title>
<p>Data collection: <italic>CrysAlis CCD</italic>
 (Oxford Diffraction, 2008<xref ref-type="bibr" rid="bb11"> ▶</xref>
); cell refinement: <italic>CrysAlis RED</italic>
 (Oxford Diffraction, 2008<xref ref-type="bibr" rid="bb11"> ▶</xref>
); data reduction: <italic>CrysAlis RED</italic>
; program(s) used to solve structure: <italic>SIR2004</italic>
 (Burla <italic>et al.</italic>
, 2005<xref ref-type="bibr" rid="bb2"> ▶</xref>
); program(s) used to refine structure: <italic>SHELXL97</italic>
 (Sheldrick, 2008<xref ref-type="bibr" rid="bb13"> ▶</xref>
); molecular graphics: <italic>ORTEP-3 for Windows</italic>
 (Farrugia, 1997<xref ref-type="bibr" rid="bb15"> ▶</xref>
); software used to prepare material for publication: <italic>SHELXL97</italic>
.</p>
</sec>
</sec>
<sec sec-type="supplementary-material"><title>Supplementary Material</title>
<supplementary-material content-type="local-data" xlink:href="e-66-0m509-sup1.cif" position="float" xlink:type="simple"><p>Crystal structure: contains datablocks I, global. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536810012080/pv2268sup1.cif">10.1107/S1600536810012080/pv2268sup1.cif</ext-link>
</p>
<media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-66-0m509-sup1.cif" position="float" xlink:type="simple"></media>
</supplementary-material>
<supplementary-material content-type="local-data" xlink:href="e-66-0m509-Isup2.hkl" position="float" xlink:type="simple"><p>Structure factors: contains datablocks I. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536810012080/pv2268Isup2.hkl">10.1107/S1600536810012080/pv2268Isup2.hkl</ext-link>
</p>
<media mimetype="text" mime-subtype="plain" xlink:href="e-66-0m509-Isup2.hkl" position="float" xlink:type="simple"></media>
</supplementary-material>
<supplementary-material position="float" xlink:type="simple"><p>Additional supplementary materials: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendsupfiles?pv2268&file=pv2268sup0.html&mime=text/html" xlink:type="simple"> crystallographic information</ext-link>
; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendcif?pv2268sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>
; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?pv2268&checkcif=yes" xlink:type="simple">checkCIF report</ext-link>
</p>
</supplementary-material>
</sec>
</body>
<back><fn-group><fn id="fnu1"><p>Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendsup?pv2268">PV2268</ext-link>
).</p>
</fn>
</fn-group>
<ack><p>The authors gratefully acknowledge financial support from the Ministry of Higher Education, Scientific Research and Technology of Tunisia.</p>
</ack>
<app-group><app><title>supplementary crystallographic 
information</title>
<sec id="comment"><title>Comment </title>
<p>Cobalt atom in metalloporphyrines is commonly used as a qualitatively acceptable
substitute for iron atom in high-spin five-coordinate hemes of deoxyhemoglobin
and in the low-spin oxygenated hemes of oxyhemoglobin. The metalation of a
porphyrin by cobalt (using CoCl<sub>2</sub>
<sup>.</sup>
6H<sub>2</sub>O salt) yields the stable
[Co<sup>II</sup>(Porph)] (Porph = porphyrin) complex used as starting material in the
preparation of five and six-coordinated Co(II) and Co(III) metalloporphyrines
(Sanders <italic>et al.</italic>, (2000). In the Cambridge Structural Database
(CSD,
version 5.31; Allen 2002) there are three structures of
tetra-coordinated
cobalt(II) tetraphenylporphyrin (TPP) complexes: IKUDOH (Konarev <italic>et
al.</italic>
, 2003), IXIKIJ (Konarev <italic>et al.</italic>, 2004) and
TPORCP12 (Nascimento
<italic>et al.</italic>, 2007). Herein we report the struture of the title
compound,(I),
which has been prepared in our laboratory.</p>
<p>The asymmetric unit of (I), contains one half [Co<sup>II</sup>(TPP)] complex and one
half crystallographically independent 18-crown-6 molecule of crystallization
both lying on inversion centers (Fig. 1).</p>
<p>The distance between the cobalt(II) ion and the symmetry related O1 and O1'
atoms (Fig. 2) of the two closest crown ether molecules is 2.533 (2 ) Å.
This distance is significantly longer than the Co<sup>II</sup>—O(THF) bond length
[2.204 (4) Å] in the [Co<sup>II</sup>
(F<sub>8</sub>
TPP)(THF)<sub>2</sub>
] derivative (where F<sub>8</sub>TPP is
the tetrakis(pentafluorophenylporphyrin)) (Smirnov <italic>et al.</italic>, 1998)
and
the Co<sup>II</sup>
—O(H<sub>2</sub>
O) bond distance in the [Co<sup>II</sup>
(H<sub>2</sub>
O)<sub>6</sub>
]<sup>2+</sup> species [
2.062 (4)- 2.141 (4) Å] (Lee <italic>et al.</italic>, 2002). This indicates that
in (I)
there is a short non-bonded contact between the cobalt ion and the crown ether
molecule.</p>
<p>It has been noticed that there is a relationship between the ruffling of the
porphyrinato core and the mean equatorial Co(II)—N<sub>p</sub>
 distance (N<sub>p</sub> =
pyrrol N atom); the porphyrinato core is ruffled as the Co—N<sub>p</sub> distance
decreases, (Iimura <italic>et al.</italic>, 1988). Thus, the average distance
Co—N<sub>p</sub>in (I), 1.971 (4) Å, is longer than those of the three other reported
[Co<sup>II</sup>(TPP)] structures quoted above [1.923 (3) – 1.969 (6) Å]. The
porphyrin core in (I) presents a planar conformation with maximum and minimum
deviations from the C<sub>20</sub>
N<sub>4</sub>
 least-squares plane of 0.069 (2) and -0.068 (2) Å for C6 and C8 atoms, respectively, while the Co<sup>2+</sup> cation is basically in
the porphyrin plane with a Co—C<sub>t</sub>
 distance of 0.004 (1) Å (where C<sub>t</sub> is
the center of the C<sub>20</sub>
N<sub>4 </sub>
plane).</p>
</sec>
<sec id="experimental"><title>Experimental </title>
<p>To a solution of [Co<sup>II</sup>(TPP)] (Madure & Scheidt 1976) (100 mg, 0.067 mmol) in
chlorobenzene (10 ml) was added an excess of 18-crown-6 (150 mg, 0.567 mmol)
and sodium methanolate (100 mg, 3.225 mmol). The reaction mixture was stirred
at room temperature until reddisd-green solution was formed. The resulting
material was crystallized by diffusion of hexanes through the chlorobenzene
solution which yielded [Co<sup>II</sup>
(TPP)]<sup>.</sup>
(18-C-6) crystals as an impurity.</p>
</sec>
<sec id="refinement"><title>Refinement </title>
<p>All H atoms were placed in geometrically idealized positions (C—H = 0.93-0.97 Å) and constrained to ride on their parent atoms, with <italic>U</italic>(H) =
1.2<italic>U<sub>eq</sub>
</italic>(C). An ethylene group [C24 – C25] of the 18-crown-6 molecule
was disordered over two sites with occupancies of 0.565 (7) and 0.435 (7). For
this fragment, some anisotropic displacement ellipsoids were rather elongated
which led us to use the SIMU/ISOR restraints (McArdle, 1995, Sheldrick,
2008).
Alerts B and C for short intramolecular contacts H···H may be explained by the
fact that C24 and C25 carbon atoms are disordered.</p>
</sec>
<sec id="figures"><title>Figures</title>
<fig id="Fap1"><label>Fig. 1.</label>
<caption><p>A view of the structure of (I), with the atom-numbering scheme. Unlabeled atoms are related by an inversion center to the labeled atoms. Displacement ellipsoids are drawn at 50%. The H atoms and the minor positions of the disordered C24 and C25 atoms have been omitted for clarity.</p>
</caption>
<graphic xlink:href="e-66-0m509-fig1"></graphic>
</fig>
<fig id="Fap2"><label>Fig. 2.</label>
<caption><p>A unit-cell packing of (I). The short non-bonded contacts between the cobalt and the symmetry related O1 and O1' atoms of the two closest crown ether molecues, are drawn by dashed lines. The H atoms and the minor positions of the disordered C24 and C25 atoms have been omitted for clarity.</p>
</caption>
<graphic xlink:href="e-66-0m509-fig2"></graphic>
</fig>
</sec>
<sec id="tablewrapcrystaldatalong"><title>Crystal data</title>
<table-wrap position="anchor" id="d1e227"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col>
<col span="1"></col>
</colgroup>
<tr><td rowspan="1" colspan="1">[Co(C<sub>44</sub>
H<sub>28</sub>
N<sub>4</sub>
)]·C<sub>12</sub>
H<sub>24</sub>
O<sub>6</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>
 = 935.95</td>
<td rowspan="1" colspan="1"><italic>F</italic>
(000) = 491</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>
 = 1.381 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>
 = 10.1464 (4) Å</td>
<td rowspan="1" colspan="1">Cell parameters from 6796 reflections</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>b</italic>
 = 11.0890 (6) Å</td>
<td rowspan="1" colspan="1">θ = 3.1–32.2°</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>c</italic>
 = 11.7570 (5) Å</td>
<td rowspan="1" colspan="1">µ = 0.44 mm<sup>−</sup>
<sup>1</sup>
</td>
</tr>
<tr><td rowspan="1" colspan="1">α = 104.327 (4)°</td>
<td rowspan="1" colspan="1"><italic>T</italic>
 = 180 K</td>
</tr>
<tr><td rowspan="1" colspan="1">β = 105.842 (4)°</td>
<td rowspan="1" colspan="1">Prism, dark purple</td>
</tr>
<tr><td rowspan="1" colspan="1">γ = 108.284 (4)°</td>
<td rowspan="1" colspan="1">0.25 × 0.24 × 0.21 mm</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>V</italic>
 = 1125.12 (9)  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="d1e370"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col>
<col span="1"></col>
</colgroup>
<tr><td rowspan="1" colspan="1">Oxford Diffraction Xcalibur diffractometer</td>
<td rowspan="1" colspan="1">4589 independent reflections</td>
</tr>
<tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td>
<td rowspan="1" colspan="1">3977 reflections with <italic>I</italic>
 > 2σ(<italic>I</italic>
)</td>
</tr>
<tr><td rowspan="1" colspan="1">graphite</td>
<td rowspan="1" colspan="1"><italic>R</italic>
<sub>int</sub>
 = 0.019</td>
</tr>
<tr><td rowspan="1" colspan="1">Detector resolution: 8.2632 pixels mm<sup>-1</sup>
</td>
<td rowspan="1" colspan="1">θ<sub>max</sub>
 = 26.4°, θ<sub>min</sub>
 = 3.3°</td>
</tr>
<tr><td rowspan="1" colspan="1">ω and φ scans</td>
<td rowspan="1" colspan="1"><italic>h</italic>
 = −12→12</td>
</tr>
<tr><td rowspan="1" colspan="1">Absorption correction: multi-scan (<italic>CrysAlis RED</italic>
; Oxford Diffraction, 2008)</td>
<td rowspan="1" colspan="1"><italic>k</italic>
 = −13→9</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>T</italic>
<sub>min</sub>
 = 0.927, <italic>T</italic>
<sub>max</sub>
 = 1.000</td>
<td rowspan="1" colspan="1"><italic>l</italic>
 = −14→14</td>
</tr>
<tr><td rowspan="1" colspan="1">8862 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="d1e493"><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>
)] = 0.037</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>
) = 0.100</td>
<td rowspan="1" colspan="1">H-atom parameters constrained</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>S</italic>
 = 1.10</td>
<td rowspan="1" colspan="1"><italic>w</italic>
 = 1/[σ<sup>2</sup>
(<italic>F</italic>
<sub>o</sub>
<sup>2</sup>
) + (0.05322<italic>P</italic>
)<sup>2</sup>
 + 0.3421<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">4589 reflections</td>
<td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub>
 < 0.001</td>
</tr>
<tr><td rowspan="1" colspan="1">323 parameters</td>
<td rowspan="1" colspan="1">Δρ<sub>max</sub>
 = 0.79 e Å<sup>−</sup>
<sup>3</sup>
</td>
</tr>
<tr><td rowspan="1" colspan="1">30 restraints</td>
<td rowspan="1" colspan="1">Δρ<sub>min</sub>
 = −0.44 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="d1e650"><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 wR 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) etc. 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="d1e729"><table rules="all" frame="box" style="table-layout:fixed" summary=""><tr><td rowspan="1" colspan="1"></td>
<td rowspan="1" colspan="1"><italic>x</italic>
</td>
<td rowspan="1" colspan="1"><italic>y</italic>
</td>
<td rowspan="1" colspan="1"><italic>z</italic>
</td>
<td rowspan="1" colspan="1"><italic>U</italic>
<sub>iso</sub>
*/<italic>U</italic>
<sub>eq</sub>
</td>
<td rowspan="1" colspan="1">Occ. (<1)</td>
</tr>
<tr><td rowspan="1" colspan="1">Co</td>
<td rowspan="1" colspan="1">0.0000</td>
<td rowspan="1" colspan="1">0.5000</td>
<td rowspan="1" colspan="1">0.5000</td>
<td rowspan="1" colspan="1">0.01992 (11)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">N1</td>
<td rowspan="1" colspan="1">−0.10600 (16)</td>
<td rowspan="1" colspan="1">0.51602 (15)</td>
<td rowspan="1" colspan="1">0.34011 (13)</td>
<td rowspan="1" colspan="1">0.0205 (3)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">N2</td>
<td rowspan="1" colspan="1">−0.19511 (16)</td>
<td rowspan="1" colspan="1">0.39511 (15)</td>
<td rowspan="1" colspan="1">0.50211 (13)</td>
<td rowspan="1" colspan="1">0.0202 (3)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C1</td>
<td rowspan="1" colspan="1">−0.04208 (19)</td>
<td rowspan="1" colspan="1">0.58671 (18)</td>
<td rowspan="1" colspan="1">0.27400 (16)</td>
<td rowspan="1" colspan="1">0.0207 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C2</td>
<td rowspan="1" colspan="1">−0.1554 (2)</td>
<td rowspan="1" colspan="1">0.57948 (19)</td>
<td rowspan="1" colspan="1">0.16553 (17)</td>
<td rowspan="1" colspan="1">0.0250 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H2</td>
<td rowspan="1" colspan="1">−0.1398</td>
<td rowspan="1" colspan="1">0.6187</td>
<td rowspan="1" colspan="1">0.1064</td>
<td rowspan="1" colspan="1">0.030*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C3</td>
<td rowspan="1" colspan="1">−0.2885 (2)</td>
<td rowspan="1" colspan="1">0.50553 (19)</td>
<td rowspan="1" colspan="1">0.16529 (17)</td>
<td rowspan="1" colspan="1">0.0256 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H3</td>
<td rowspan="1" colspan="1">−0.3826</td>
<td rowspan="1" colspan="1">0.4838</td>
<td rowspan="1" colspan="1">0.1059</td>
<td rowspan="1" colspan="1">0.031*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C4</td>
<td rowspan="1" colspan="1">−0.25852 (19)</td>
<td rowspan="1" colspan="1">0.46615 (18)</td>
<td rowspan="1" colspan="1">0.27385 (16)</td>
<td rowspan="1" colspan="1">0.0213 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C5</td>
<td rowspan="1" colspan="1">−0.36903 (19)</td>
<td rowspan="1" colspan="1">0.39375 (18)</td>
<td rowspan="1" colspan="1">0.30882 (16)</td>
<td rowspan="1" colspan="1">0.0217 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C6</td>
<td rowspan="1" colspan="1">−0.33699 (19)</td>
<td rowspan="1" colspan="1">0.36035 (18)</td>
<td rowspan="1" colspan="1">0.41648 (16)</td>
<td rowspan="1" colspan="1">0.0216 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C7</td>
<td rowspan="1" colspan="1">−0.4490 (2)</td>
<td rowspan="1" colspan="1">0.2741 (2)</td>
<td rowspan="1" colspan="1">0.44746 (18)</td>
<td rowspan="1" colspan="1">0.0268 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H7</td>
<td rowspan="1" colspan="1">−0.5525</td>
<td rowspan="1" colspan="1">0.2383</td>
<td rowspan="1" colspan="1">0.4042</td>
<td rowspan="1" colspan="1">0.032*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C8</td>
<td rowspan="1" colspan="1">−0.3764 (2)</td>
<td rowspan="1" colspan="1">0.2551 (2)</td>
<td rowspan="1" colspan="1">0.55053 (18)</td>
<td rowspan="1" colspan="1">0.0276 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H8</td>
<td rowspan="1" colspan="1">−0.4199</td>
<td rowspan="1" colspan="1">0.2024</td>
<td rowspan="1" colspan="1">0.5917</td>
<td rowspan="1" colspan="1">0.033*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C9</td>
<td rowspan="1" colspan="1">−0.21943 (19)</td>
<td rowspan="1" colspan="1">0.33090 (18)</td>
<td rowspan="1" colspan="1">0.58552 (16)</td>
<td rowspan="1" colspan="1">0.0217 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C10</td>
<td rowspan="1" colspan="1">0.1099 (2)</td>
<td rowspan="1" colspan="1">0.66163 (18)</td>
<td rowspan="1" colspan="1">0.30894 (16)</td>
<td rowspan="1" colspan="1">0.0213 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C11</td>
<td rowspan="1" colspan="1">0.15851 (19)</td>
<td rowspan="1" colspan="1">0.74003 (18)</td>
<td rowspan="1" colspan="1">0.23032 (16)</td>
<td rowspan="1" colspan="1">0.0224 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C12</td>
<td rowspan="1" colspan="1">0.1820 (2)</td>
<td rowspan="1" colspan="1">0.6798 (2)</td>
<td rowspan="1" colspan="1">0.12439 (18)</td>
<td rowspan="1" colspan="1">0.0293 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H12</td>
<td rowspan="1" colspan="1">0.1656</td>
<td rowspan="1" colspan="1">0.5883</td>
<td rowspan="1" colspan="1">0.1003</td>
<td rowspan="1" colspan="1">0.035*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C13</td>
<td rowspan="1" colspan="1">0.2294 (2)</td>
<td rowspan="1" colspan="1">0.7541 (2)</td>
<td rowspan="1" colspan="1">0.05387 (19)</td>
<td rowspan="1" colspan="1">0.0339 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H13</td>
<td rowspan="1" colspan="1">0.2456</td>
<td rowspan="1" colspan="1">0.7125</td>
<td rowspan="1" colspan="1">−0.0169</td>
<td rowspan="1" colspan="1">0.041*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C14</td>
<td rowspan="1" colspan="1">0.2529 (2)</td>
<td rowspan="1" colspan="1">0.8891 (2)</td>
<td rowspan="1" colspan="1">0.08771 (19)</td>
<td rowspan="1" colspan="1">0.0322 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H14</td>
<td rowspan="1" colspan="1">0.2848</td>
<td rowspan="1" colspan="1">0.9390</td>
<td rowspan="1" colspan="1">0.0401</td>
<td rowspan="1" colspan="1">0.039*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C15</td>
<td rowspan="1" colspan="1">0.2289 (3)</td>
<td rowspan="1" colspan="1">0.9494 (2)</td>
<td rowspan="1" colspan="1">0.1922 (2)</td>
<td rowspan="1" colspan="1">0.0387 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H15</td>
<td rowspan="1" colspan="1">0.2439</td>
<td rowspan="1" colspan="1">1.0406</td>
<td rowspan="1" colspan="1">0.2153</td>
<td rowspan="1" colspan="1">0.046*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C16</td>
<td rowspan="1" colspan="1">0.1824 (3)</td>
<td rowspan="1" colspan="1">0.8759 (2)</td>
<td rowspan="1" colspan="1">0.26378 (19)</td>
<td rowspan="1" colspan="1">0.0347 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H16</td>
<td rowspan="1" colspan="1">0.1672</td>
<td rowspan="1" colspan="1">0.9181</td>
<td rowspan="1" colspan="1">0.3349</td>
<td rowspan="1" colspan="1">0.042*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C17</td>
<td rowspan="1" colspan="1">−0.52953 (19)</td>
<td rowspan="1" colspan="1">0.34897 (18)</td>
<td rowspan="1" colspan="1">0.22752 (17)</td>
<td rowspan="1" colspan="1">0.0229 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C18</td>
<td rowspan="1" colspan="1">−0.5921 (2)</td>
<td rowspan="1" colspan="1">0.2539 (2)</td>
<td rowspan="1" colspan="1">0.10469 (18)</td>
<td rowspan="1" colspan="1">0.0277 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H18</td>
<td rowspan="1" colspan="1">−0.5327</td>
<td rowspan="1" colspan="1">0.2183</td>
<td rowspan="1" colspan="1">0.0722</td>
<td rowspan="1" colspan="1">0.033*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C19</td>
<td rowspan="1" colspan="1">−0.7417 (2)</td>
<td rowspan="1" colspan="1">0.2114 (2)</td>
<td rowspan="1" colspan="1">0.03001 (19)</td>
<td rowspan="1" colspan="1">0.0346 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H19</td>
<td rowspan="1" colspan="1">−0.7823</td>
<td rowspan="1" colspan="1">0.1476</td>
<td rowspan="1" colspan="1">−0.0522</td>
<td rowspan="1" colspan="1">0.042*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C20</td>
<td rowspan="1" colspan="1">−0.8304 (2)</td>
<td rowspan="1" colspan="1">0.2635 (2)</td>
<td rowspan="1" colspan="1">0.0775 (2)</td>
<td rowspan="1" colspan="1">0.0371 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H20</td>
<td rowspan="1" colspan="1">−0.9312</td>
<td rowspan="1" colspan="1">0.2343</td>
<td rowspan="1" colspan="1">0.0279</td>
<td rowspan="1" colspan="1">0.045*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C21</td>
<td rowspan="1" colspan="1">−0.7694 (2)</td>
<td rowspan="1" colspan="1">0.3590 (2)</td>
<td rowspan="1" colspan="1">0.1985 (2)</td>
<td rowspan="1" colspan="1">0.0372 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H21</td>
<td rowspan="1" colspan="1">−0.8289</td>
<td rowspan="1" colspan="1">0.3949</td>
<td rowspan="1" colspan="1">0.2304</td>
<td rowspan="1" colspan="1">0.045*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C22</td>
<td rowspan="1" colspan="1">−0.6198 (2)</td>
<td rowspan="1" colspan="1">0.4018 (2)</td>
<td rowspan="1" colspan="1">0.27297 (19)</td>
<td rowspan="1" colspan="1">0.0308 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H22</td>
<td rowspan="1" colspan="1">−0.5793</td>
<td rowspan="1" colspan="1">0.4668</td>
<td rowspan="1" colspan="1">0.3545</td>
<td rowspan="1" colspan="1">0.037*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O1</td>
<td rowspan="1" colspan="1">1.00507 (17)</td>
<td rowspan="1" colspan="1">0.72687 (17)</td>
<td rowspan="1" colspan="1">0.61845 (14)</td>
<td rowspan="1" colspan="1">0.0415 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O2</td>
<td rowspan="1" colspan="1">0.7723 (2)</td>
<td rowspan="1" colspan="1">0.8744 (2)</td>
<td rowspan="1" colspan="1">0.46275 (19)</td>
<td rowspan="1" colspan="1">0.0633 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O3</td>
<td rowspan="1" colspan="1">0.75479 (18)</td>
<td rowspan="1" colspan="1">0.98421 (16)</td>
<td rowspan="1" colspan="1">0.26483 (16)</td>
<td rowspan="1" colspan="1">0.0438 (4)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C23</td>
<td rowspan="1" colspan="1">1.1145 (3)</td>
<td rowspan="1" colspan="1">0.8022 (2)</td>
<td rowspan="1" colspan="1">0.7438 (2)</td>
<td rowspan="1" colspan="1">0.0399 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H23A</td>
<td rowspan="1" colspan="1">1.1340</td>
<td rowspan="1" colspan="1">0.7388</td>
<td rowspan="1" colspan="1">0.7828</td>
<td rowspan="1" colspan="1">0.048*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H23B</td>
<td rowspan="1" colspan="1">1.0739</td>
<td rowspan="1" colspan="1">0.8534</td>
<td rowspan="1" colspan="1">0.7930</td>
<td rowspan="1" colspan="1">0.048*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C24A</td>
<td rowspan="1" colspan="1">0.8779 (5)</td>
<td rowspan="1" colspan="1">0.7518 (5)</td>
<td rowspan="1" colspan="1">0.5733 (4)</td>
<td rowspan="1" colspan="1">0.0333 (11)</td>
<td rowspan="1" colspan="1">0.565 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">H24A</td>
<td rowspan="1" colspan="1">0.8463</td>
<td rowspan="1" colspan="1">0.7817</td>
<td rowspan="1" colspan="1">0.6419</td>
<td rowspan="1" colspan="1">0.040*</td>
<td rowspan="1" colspan="1">0.565 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">H24B</td>
<td rowspan="1" colspan="1">0.7962</td>
<td rowspan="1" colspan="1">0.6691</td>
<td rowspan="1" colspan="1">0.5084</td>
<td rowspan="1" colspan="1">0.040*</td>
<td rowspan="1" colspan="1">0.565 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C25A</td>
<td rowspan="1" colspan="1">0.9181 (5)</td>
<td rowspan="1" colspan="1">0.8618 (5)</td>
<td rowspan="1" colspan="1">0.5181 (5)</td>
<td rowspan="1" colspan="1">0.0465 (14)</td>
<td rowspan="1" colspan="1">0.565 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">H25A</td>
<td rowspan="1" colspan="1">0.9936</td>
<td rowspan="1" colspan="1">0.9474</td>
<td rowspan="1" colspan="1">0.5837</td>
<td rowspan="1" colspan="1">0.056*</td>
<td rowspan="1" colspan="1">0.565 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">H25B</td>
<td rowspan="1" colspan="1">0.9557</td>
<td rowspan="1" colspan="1">0.8353</td>
<td rowspan="1" colspan="1">0.4528</td>
<td rowspan="1" colspan="1">0.056*</td>
<td rowspan="1" colspan="1">0.565 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C24B</td>
<td rowspan="1" colspan="1">0.9331 (11)</td>
<td rowspan="1" colspan="1">0.8256 (10)</td>
<td rowspan="1" colspan="1">0.5946 (9)</td>
<td rowspan="1" colspan="1">0.071 (2)</td>
<td rowspan="1" colspan="1">0.435 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">H24C</td>
<td rowspan="1" colspan="1">0.9026</td>
<td rowspan="1" colspan="1">0.8563</td>
<td rowspan="1" colspan="1">0.6639</td>
<td rowspan="1" colspan="1">0.085*</td>
<td rowspan="1" colspan="1">0.435 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">H24D</td>
<td rowspan="1" colspan="1">1.0063</td>
<td rowspan="1" colspan="1">0.9049</td>
<td rowspan="1" colspan="1">0.5921</td>
<td rowspan="1" colspan="1">0.085*</td>
<td rowspan="1" colspan="1">0.435 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C25B</td>
<td rowspan="1" colspan="1">0.8162 (10)</td>
<td rowspan="1" colspan="1">0.7669 (8)</td>
<td rowspan="1" colspan="1">0.4875 (8)</td>
<td rowspan="1" colspan="1">0.075 (3)</td>
<td rowspan="1" colspan="1">0.435 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">H25C</td>
<td rowspan="1" colspan="1">0.7347</td>
<td rowspan="1" colspan="1">0.6982</td>
<td rowspan="1" colspan="1">0.4942</td>
<td rowspan="1" colspan="1">0.089*</td>
<td rowspan="1" colspan="1">0.435 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">H25D</td>
<td rowspan="1" colspan="1">0.8415</td>
<td rowspan="1" colspan="1">0.7234</td>
<td rowspan="1" colspan="1">0.4193</td>
<td rowspan="1" colspan="1">0.089*</td>
<td rowspan="1" colspan="1">0.435 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C26</td>
<td rowspan="1" colspan="1">0.6814 (3)</td>
<td rowspan="1" colspan="1">0.8027 (2)</td>
<td rowspan="1" colspan="1">0.3354 (3)</td>
<td rowspan="1" colspan="1">0.0493 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H26A</td>
<td rowspan="1" colspan="1">0.5947</td>
<td rowspan="1" colspan="1">0.7262</td>
<td rowspan="1" colspan="1">0.3264</td>
<td rowspan="1" colspan="1">0.059*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H26B</td>
<td rowspan="1" colspan="1">0.7366</td>
<td rowspan="1" colspan="1">0.7676</td>
<td rowspan="1" colspan="1">0.2905</td>
<td rowspan="1" colspan="1">0.059*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C27</td>
<td rowspan="1" colspan="1">0.6318 (3)</td>
<td rowspan="1" colspan="1">0.8965 (3)</td>
<td rowspan="1" colspan="1">0.2809 (2)</td>
<td rowspan="1" colspan="1">0.0465 (6)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H27A</td>
<td rowspan="1" colspan="1">0.5481</td>
<td rowspan="1" colspan="1">0.8445</td>
<td rowspan="1" colspan="1">0.1998</td>
<td rowspan="1" colspan="1">0.056*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H27B</td>
<td rowspan="1" colspan="1">0.5997</td>
<td rowspan="1" colspan="1">0.9493</td>
<td rowspan="1" colspan="1">0.3378</td>
<td rowspan="1" colspan="1">0.056*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C28</td>
<td rowspan="1" colspan="1">0.7410 (3)</td>
<td rowspan="1" colspan="1">1.1016 (2)</td>
<td rowspan="1" colspan="1">0.2499 (2)</td>
<td rowspan="1" colspan="1">0.0396 (5)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H28A</td>
<td rowspan="1" colspan="1">0.7135</td>
<td rowspan="1" colspan="1">1.1454</td>
<td rowspan="1" colspan="1">0.3164</td>
<td rowspan="1" colspan="1">0.048*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H28B</td>
<td rowspan="1" colspan="1">0.6623</td>
<td rowspan="1" colspan="1">1.0768</td>
<td rowspan="1" colspan="1">0.1687</td>
<td rowspan="1" colspan="1">0.048*</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="d1e1632"><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">0.01575 (17)</td>
<td rowspan="1" colspan="1">0.0281 (2)</td>
<td rowspan="1" colspan="1">0.01649 (18)</td>
<td rowspan="1" colspan="1">0.00707 (14)</td>
<td rowspan="1" colspan="1">0.00525 (13)</td>
<td rowspan="1" colspan="1">0.01245 (14)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1</td>
<td rowspan="1" colspan="1">0.0169 (7)</td>
<td rowspan="1" colspan="1">0.0242 (8)</td>
<td rowspan="1" colspan="1">0.0186 (7)</td>
<td rowspan="1" colspan="1">0.0062 (6)</td>
<td rowspan="1" colspan="1">0.0053 (6)</td>
<td rowspan="1" colspan="1">0.0095 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">N2</td>
<td rowspan="1" colspan="1">0.0202 (7)</td>
<td rowspan="1" colspan="1">0.0235 (8)</td>
<td rowspan="1" colspan="1">0.0168 (7)</td>
<td rowspan="1" colspan="1">0.0083 (6)</td>
<td rowspan="1" colspan="1">0.0053 (6)</td>
<td rowspan="1" colspan="1">0.0097 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">C1</td>
<td rowspan="1" colspan="1">0.0227 (9)</td>
<td rowspan="1" colspan="1">0.0237 (9)</td>
<td rowspan="1" colspan="1">0.0171 (8)</td>
<td rowspan="1" colspan="1">0.0096 (7)</td>
<td rowspan="1" colspan="1">0.0075 (7)</td>
<td rowspan="1" colspan="1">0.0100 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C2</td>
<td rowspan="1" colspan="1">0.0272 (9)</td>
<td rowspan="1" colspan="1">0.0296 (10)</td>
<td rowspan="1" colspan="1">0.0191 (9)</td>
<td rowspan="1" colspan="1">0.0111 (8)</td>
<td rowspan="1" colspan="1">0.0067 (7)</td>
<td rowspan="1" colspan="1">0.0136 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">C3</td>
<td rowspan="1" colspan="1">0.0230 (9)</td>
<td rowspan="1" colspan="1">0.0310 (10)</td>
<td rowspan="1" colspan="1">0.0207 (9)</td>
<td rowspan="1" colspan="1">0.0104 (8)</td>
<td rowspan="1" colspan="1">0.0037 (7)</td>
<td rowspan="1" colspan="1">0.0120 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">C4</td>
<td rowspan="1" colspan="1">0.0204 (8)</td>
<td rowspan="1" colspan="1">0.0243 (9)</td>
<td rowspan="1" colspan="1">0.0177 (8)</td>
<td rowspan="1" colspan="1">0.0092 (7)</td>
<td rowspan="1" colspan="1">0.0043 (7)</td>
<td rowspan="1" colspan="1">0.0086 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C5</td>
<td rowspan="1" colspan="1">0.0185 (8)</td>
<td rowspan="1" colspan="1">0.0234 (9)</td>
<td rowspan="1" colspan="1">0.0194 (8)</td>
<td rowspan="1" colspan="1">0.0072 (7)</td>
<td rowspan="1" colspan="1">0.0039 (7)</td>
<td rowspan="1" colspan="1">0.0073 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C6</td>
<td rowspan="1" colspan="1">0.0173 (8)</td>
<td rowspan="1" colspan="1">0.0242 (9)</td>
<td rowspan="1" colspan="1">0.0199 (9)</td>
<td rowspan="1" colspan="1">0.0063 (7)</td>
<td rowspan="1" colspan="1">0.0050 (7)</td>
<td rowspan="1" colspan="1">0.0077 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C7</td>
<td rowspan="1" colspan="1">0.0176 (8)</td>
<td rowspan="1" colspan="1">0.0329 (10)</td>
<td rowspan="1" colspan="1">0.0262 (9)</td>
<td rowspan="1" colspan="1">0.0054 (8)</td>
<td rowspan="1" colspan="1">0.0068 (7)</td>
<td rowspan="1" colspan="1">0.0132 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">C8</td>
<td rowspan="1" colspan="1">0.0220 (9)</td>
<td rowspan="1" colspan="1">0.0337 (10)</td>
<td rowspan="1" colspan="1">0.0260 (9)</td>
<td rowspan="1" colspan="1">0.0057 (8)</td>
<td rowspan="1" colspan="1">0.0097 (8)</td>
<td rowspan="1" colspan="1">0.0161 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">C9</td>
<td rowspan="1" colspan="1">0.0201 (8)</td>
<td rowspan="1" colspan="1">0.0248 (9)</td>
<td rowspan="1" colspan="1">0.0199 (9)</td>
<td rowspan="1" colspan="1">0.0070 (7)</td>
<td rowspan="1" colspan="1">0.0084 (7)</td>
<td rowspan="1" colspan="1">0.0098 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C10</td>
<td rowspan="1" colspan="1">0.0244 (9)</td>
<td rowspan="1" colspan="1">0.0231 (9)</td>
<td rowspan="1" colspan="1">0.0187 (8)</td>
<td rowspan="1" colspan="1">0.0094 (7)</td>
<td rowspan="1" colspan="1">0.0095 (7)</td>
<td rowspan="1" colspan="1">0.0100 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C11</td>
<td rowspan="1" colspan="1">0.0193 (8)</td>
<td rowspan="1" colspan="1">0.0274 (9)</td>
<td rowspan="1" colspan="1">0.0194 (8)</td>
<td rowspan="1" colspan="1">0.0066 (7)</td>
<td rowspan="1" colspan="1">0.0056 (7)</td>
<td rowspan="1" colspan="1">0.0124 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C12</td>
<td rowspan="1" colspan="1">0.0378 (11)</td>
<td rowspan="1" colspan="1">0.0312 (10)</td>
<td rowspan="1" colspan="1">0.0279 (10)</td>
<td rowspan="1" colspan="1">0.0178 (9)</td>
<td rowspan="1" colspan="1">0.0161 (8)</td>
<td rowspan="1" colspan="1">0.0163 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">C13</td>
<td rowspan="1" colspan="1">0.0407 (12)</td>
<td rowspan="1" colspan="1">0.0461 (13)</td>
<td rowspan="1" colspan="1">0.0285 (10)</td>
<td rowspan="1" colspan="1">0.0223 (10)</td>
<td rowspan="1" colspan="1">0.0206 (9)</td>
<td rowspan="1" colspan="1">0.0215 (10)</td>
</tr>
<tr><td rowspan="1" colspan="1">C14</td>
<td rowspan="1" colspan="1">0.0288 (10)</td>
<td rowspan="1" colspan="1">0.0374 (11)</td>
<td rowspan="1" colspan="1">0.0275 (10)</td>
<td rowspan="1" colspan="1">0.0053 (9)</td>
<td rowspan="1" colspan="1">0.0080 (8)</td>
<td rowspan="1" colspan="1">0.0211 (9)</td>
</tr>
<tr><td rowspan="1" colspan="1">C15</td>
<td rowspan="1" colspan="1">0.0509 (13)</td>
<td rowspan="1" colspan="1">0.0244 (10)</td>
<td rowspan="1" colspan="1">0.0315 (11)</td>
<td rowspan="1" colspan="1">0.0065 (9)</td>
<td rowspan="1" colspan="1">0.0108 (10)</td>
<td rowspan="1" colspan="1">0.0123 (9)</td>
</tr>
<tr><td rowspan="1" colspan="1">C16</td>
<td rowspan="1" colspan="1">0.0486 (12)</td>
<td rowspan="1" colspan="1">0.0299 (11)</td>
<td rowspan="1" colspan="1">0.0245 (10)</td>
<td rowspan="1" colspan="1">0.0126 (9)</td>
<td rowspan="1" colspan="1">0.0159 (9)</td>
<td rowspan="1" colspan="1">0.0103 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">C17</td>
<td rowspan="1" colspan="1">0.0196 (8)</td>
<td rowspan="1" colspan="1">0.0249 (9)</td>
<td rowspan="1" colspan="1">0.0233 (9)</td>
<td rowspan="1" colspan="1">0.0071 (7)</td>
<td rowspan="1" colspan="1">0.0049 (7)</td>
<td rowspan="1" colspan="1">0.0138 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">C18</td>
<td rowspan="1" colspan="1">0.0258 (9)</td>
<td rowspan="1" colspan="1">0.0305 (10)</td>
<td rowspan="1" colspan="1">0.0242 (9)</td>
<td rowspan="1" colspan="1">0.0102 (8)</td>
<td rowspan="1" colspan="1">0.0063 (8)</td>
<td rowspan="1" colspan="1">0.0113 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">C19</td>
<td rowspan="1" colspan="1">0.0292 (10)</td>
<td rowspan="1" colspan="1">0.0346 (11)</td>
<td rowspan="1" colspan="1">0.0259 (10)</td>
<td rowspan="1" colspan="1">0.0033 (9)</td>
<td rowspan="1" colspan="1">−0.0010 (8)</td>
<td rowspan="1" colspan="1">0.0139 (9)</td>
</tr>
<tr><td rowspan="1" colspan="1">C20</td>
<td rowspan="1" colspan="1">0.0183 (9)</td>
<td rowspan="1" colspan="1">0.0468 (13)</td>
<td rowspan="1" colspan="1">0.0425 (12)</td>
<td rowspan="1" colspan="1">0.0075 (9)</td>
<td rowspan="1" colspan="1">0.0014 (8)</td>
<td rowspan="1" colspan="1">0.0290 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">C21</td>
<td rowspan="1" colspan="1">0.0258 (10)</td>
<td rowspan="1" colspan="1">0.0482 (13)</td>
<td rowspan="1" colspan="1">0.0492 (13)</td>
<td rowspan="1" colspan="1">0.0203 (10)</td>
<td rowspan="1" colspan="1">0.0163 (9)</td>
<td rowspan="1" colspan="1">0.0272 (11)</td>
</tr>
<tr><td rowspan="1" colspan="1">C22</td>
<td rowspan="1" colspan="1">0.0269 (10)</td>
<td rowspan="1" colspan="1">0.0347 (11)</td>
<td rowspan="1" colspan="1">0.0297 (10)</td>
<td rowspan="1" colspan="1">0.0121 (8)</td>
<td rowspan="1" colspan="1">0.0093 (8)</td>
<td rowspan="1" colspan="1">0.0122 (9)</td>
</tr>
<tr><td rowspan="1" colspan="1">O1</td>
<td rowspan="1" colspan="1">0.0360 (8)</td>
<td rowspan="1" colspan="1">0.0523 (10)</td>
<td rowspan="1" colspan="1">0.0342 (8)</td>
<td rowspan="1" colspan="1">0.0179 (7)</td>
<td rowspan="1" colspan="1">0.0067 (7)</td>
<td rowspan="1" colspan="1">0.0202 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">O2</td>
<td rowspan="1" colspan="1">0.0793 (12)</td>
<td rowspan="1" colspan="1">0.0724 (11)</td>
<td rowspan="1" colspan="1">0.0566 (10)</td>
<td rowspan="1" colspan="1">0.0555 (10)</td>
<td rowspan="1" colspan="1">0.0198 (9)</td>
<td rowspan="1" colspan="1">0.0282 (9)</td>
</tr>
<tr><td rowspan="1" colspan="1">O3</td>
<td rowspan="1" colspan="1">0.0461 (9)</td>
<td rowspan="1" colspan="1">0.0420 (9)</td>
<td rowspan="1" colspan="1">0.0594 (11)</td>
<td rowspan="1" colspan="1">0.0225 (8)</td>
<td rowspan="1" colspan="1">0.0307 (8)</td>
<td rowspan="1" colspan="1">0.0269 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">C23</td>
<td rowspan="1" colspan="1">0.0528 (14)</td>
<td rowspan="1" colspan="1">0.0367 (12)</td>
<td rowspan="1" colspan="1">0.0284 (11)</td>
<td rowspan="1" colspan="1">0.0177 (11)</td>
<td rowspan="1" colspan="1">0.0121 (10)</td>
<td rowspan="1" colspan="1">0.0137 (9)</td>
</tr>
<tr><td rowspan="1" colspan="1">C24A</td>
<td rowspan="1" colspan="1">0.032 (2)</td>
<td rowspan="1" colspan="1">0.036 (2)</td>
<td rowspan="1" colspan="1">0.035 (2)</td>
<td rowspan="1" colspan="1">0.0101 (18)</td>
<td rowspan="1" colspan="1">0.0153 (17)</td>
<td rowspan="1" colspan="1">0.0186 (18)</td>
</tr>
<tr><td rowspan="1" colspan="1">C25A</td>
<td rowspan="1" colspan="1">0.034 (2)</td>
<td rowspan="1" colspan="1">0.042 (3)</td>
<td rowspan="1" colspan="1">0.051 (3)</td>
<td rowspan="1" colspan="1">0.0053 (19)</td>
<td rowspan="1" colspan="1">0.0043 (19)</td>
<td rowspan="1" colspan="1">0.024 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C24B</td>
<td rowspan="1" colspan="1">0.070 (3)</td>
<td rowspan="1" colspan="1">0.066 (3)</td>
<td rowspan="1" colspan="1">0.075 (3)</td>
<td rowspan="1" colspan="1">0.030 (2)</td>
<td rowspan="1" colspan="1">0.0147 (19)</td>
<td rowspan="1" colspan="1">0.035 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C25B</td>
<td rowspan="1" colspan="1">0.074 (3)</td>
<td rowspan="1" colspan="1">0.068 (3)</td>
<td rowspan="1" colspan="1">0.080 (3)</td>
<td rowspan="1" colspan="1">0.035 (2)</td>
<td rowspan="1" colspan="1">0.0159 (19)</td>
<td rowspan="1" colspan="1">0.032 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C26</td>
<td rowspan="1" colspan="1">0.0573 (15)</td>
<td rowspan="1" colspan="1">0.0349 (13)</td>
<td rowspan="1" colspan="1">0.0629 (17)</td>
<td rowspan="1" colspan="1">0.0176 (11)</td>
<td rowspan="1" colspan="1">0.0343 (13)</td>
<td rowspan="1" colspan="1">0.0181 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C27</td>
<td rowspan="1" colspan="1">0.0293 (11)</td>
<td rowspan="1" colspan="1">0.0565 (15)</td>
<td rowspan="1" colspan="1">0.0486 (14)</td>
<td rowspan="1" colspan="1">0.0107 (10)</td>
<td rowspan="1" colspan="1">0.0121 (10)</td>
<td rowspan="1" colspan="1">0.0230 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C28</td>
<td rowspan="1" colspan="1">0.0430 (13)</td>
<td rowspan="1" colspan="1">0.0389 (12)</td>
<td rowspan="1" colspan="1">0.0328 (11)</td>
<td rowspan="1" colspan="1">0.0201 (10)</td>
<td rowspan="1" colspan="1">0.0071 (10)</td>
<td rowspan="1" colspan="1">0.0104 (10)</td>
</tr>
</table>
</table-wrap>
</sec>
<sec id="tablewrapgeomlong"><title>Geometric parameters (Å, °)</title>
<table-wrap position="anchor" id="d1e2222"><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—N2</td>
<td rowspan="1" colspan="1">1.9669 (14)</td>
<td rowspan="1" colspan="1">C18—C19</td>
<td rowspan="1" colspan="1">1.385 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">Co—N2<sup>i</sup>
</td>
<td rowspan="1" colspan="1">1.9669 (14)</td>
<td rowspan="1" colspan="1">C18—H18</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">Co—N1<sup>i</sup>
</td>
<td rowspan="1" colspan="1">1.9757 (14)</td>
<td rowspan="1" colspan="1">C19—C20</td>
<td rowspan="1" colspan="1">1.377 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">Co—N1</td>
<td rowspan="1" colspan="1">1.9757 (14)</td>
<td rowspan="1" colspan="1">C19—H19</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C1</td>
<td rowspan="1" colspan="1">1.377 (2)</td>
<td rowspan="1" colspan="1">C20—C21</td>
<td rowspan="1" colspan="1">1.375 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C4</td>
<td rowspan="1" colspan="1">1.378 (2)</td>
<td rowspan="1" colspan="1">C20—H20</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—C9</td>
<td rowspan="1" colspan="1">1.377 (2)</td>
<td rowspan="1" colspan="1">C21—C22</td>
<td rowspan="1" colspan="1">1.383 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—C6</td>
<td rowspan="1" colspan="1">1.379 (2)</td>
<td rowspan="1" colspan="1">C21—H21</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—C10</td>
<td rowspan="1" colspan="1">1.385 (2)</td>
<td rowspan="1" colspan="1">C22—H22</td>
<td rowspan="1" colspan="1">0.9300</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—C2</td>
<td rowspan="1" colspan="1">1.430 (2)</td>
<td rowspan="1" colspan="1">O1—C24A</td>
<td rowspan="1" colspan="1">1.394 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C2—C3</td>
<td rowspan="1" colspan="1">1.341 (3)</td>
<td rowspan="1" colspan="1">O1—C23</td>
<td rowspan="1" colspan="1">1.420 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C2—H2</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">O1—C24B</td>
<td rowspan="1" colspan="1">1.534 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—C4</td>
<td rowspan="1" colspan="1">1.435 (2)</td>
<td rowspan="1" colspan="1">O2—C26</td>
<td rowspan="1" colspan="1">1.385 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—H3</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">O2—C25B</td>
<td rowspan="1" colspan="1">1.462 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C5</td>
<td rowspan="1" colspan="1">1.386 (2)</td>
<td rowspan="1" colspan="1">O2—C25A</td>
<td rowspan="1" colspan="1">1.510 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—C6</td>
<td rowspan="1" colspan="1">1.388 (2)</td>
<td rowspan="1" colspan="1">O3—C28</td>
<td rowspan="1" colspan="1">1.399 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—C17</td>
<td rowspan="1" colspan="1">1.490 (2)</td>
<td rowspan="1" colspan="1">O3—C27</td>
<td rowspan="1" colspan="1">1.413 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C6—C7</td>
<td rowspan="1" colspan="1">1.434 (2)</td>
<td rowspan="1" colspan="1">C23—C28<sup>ii</sup>
</td>
<td rowspan="1" colspan="1">1.488 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—C8</td>
<td rowspan="1" colspan="1">1.339 (3)</td>
<td rowspan="1" colspan="1">C23—H23A</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—H7</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C23—H23B</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C8—C9</td>
<td rowspan="1" colspan="1">1.429 (2)</td>
<td rowspan="1" colspan="1">C24A—C25A</td>
<td rowspan="1" colspan="1">1.517 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">C8—H8</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C24A—H24A</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C9—C10<sup>i</sup>
</td>
<td rowspan="1" colspan="1">1.386 (2)</td>
<td rowspan="1" colspan="1">C24A—H24B</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C10—C9<sup>i</sup>
</td>
<td rowspan="1" colspan="1">1.386 (2)</td>
<td rowspan="1" colspan="1">C25A—H25A</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C10—C11</td>
<td rowspan="1" colspan="1">1.494 (2)</td>
<td rowspan="1" colspan="1">C25A—H25B</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C11—C12</td>
<td rowspan="1" colspan="1">1.380 (3)</td>
<td rowspan="1" colspan="1">C24B—C25B</td>
<td rowspan="1" colspan="1">1.308 (12)</td>
</tr>
<tr><td rowspan="1" colspan="1">C11—C16</td>
<td rowspan="1" colspan="1">1.381 (3)</td>
<td rowspan="1" colspan="1">C24B—H24C</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—C13</td>
<td rowspan="1" colspan="1">1.380 (3)</td>
<td rowspan="1" colspan="1">C24B—H24D</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—H12</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C25B—H25C</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C13—C14</td>
<td rowspan="1" colspan="1">1.373 (3)</td>
<td rowspan="1" colspan="1">C25B—H25D</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C13—H13</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C26—C27</td>
<td rowspan="1" colspan="1">1.493 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C14—C15</td>
<td rowspan="1" colspan="1">1.370 (3)</td>
<td rowspan="1" colspan="1">C26—H26A</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C14—H14</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C26—H26B</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C15—C16</td>
<td rowspan="1" colspan="1">1.382 (3)</td>
<td rowspan="1" colspan="1">C27—H27A</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C15—H15</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C27—H27B</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C16—H16</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C28—C23<sup>ii</sup>
</td>
<td rowspan="1" colspan="1">1.488 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C17—C22</td>
<td rowspan="1" colspan="1">1.384 (3)</td>
<td rowspan="1" colspan="1">C28—H28A</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C17—C18</td>
<td rowspan="1" colspan="1">1.388 (3)</td>
<td rowspan="1" colspan="1">C28—H28B</td>
<td rowspan="1" colspan="1">0.9700</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">N2—Co—N2<sup>i</sup>
</td>
<td rowspan="1" colspan="1">180.0</td>
<td rowspan="1" colspan="1">C20—C19—C18</td>
<td rowspan="1" colspan="1">119.9 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—Co—N1<sup>i</sup>
</td>
<td rowspan="1" colspan="1">90.63 (6)</td>
<td rowspan="1" colspan="1">C20—C19—H19</td>
<td rowspan="1" colspan="1">120.0</td>
</tr>
<tr><td rowspan="1" colspan="1">N2<sup>i</sup>
—Co—N1<sup>i</sup>
</td>
<td rowspan="1" colspan="1">89.37 (6)</td>
<td rowspan="1" colspan="1">C18—C19—H19</td>
<td rowspan="1" colspan="1">120.0</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—Co—N1</td>
<td rowspan="1" colspan="1">89.37 (6)</td>
<td rowspan="1" colspan="1">C21—C20—C19</td>
<td rowspan="1" colspan="1">119.82 (18)</td>
</tr>
<tr><td rowspan="1" colspan="1">N2<sup>i</sup>
—Co—N1</td>
<td rowspan="1" colspan="1">90.63 (6)</td>
<td rowspan="1" colspan="1">C21—C20—H20</td>
<td rowspan="1" colspan="1">120.1</td>
</tr>
<tr><td rowspan="1" colspan="1">N1<sup>i</sup>
—Co—N1</td>
<td rowspan="1" colspan="1">180.0</td>
<td rowspan="1" colspan="1">C19—C20—H20</td>
<td rowspan="1" colspan="1">120.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—N1—C4</td>
<td rowspan="1" colspan="1">104.78 (14)</td>
<td rowspan="1" colspan="1">C20—C21—C22</td>
<td rowspan="1" colspan="1">120.2 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—N1—Co</td>
<td rowspan="1" colspan="1">126.92 (12)</td>
<td rowspan="1" colspan="1">C20—C21—H21</td>
<td rowspan="1" colspan="1">119.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—N1—Co</td>
<td rowspan="1" colspan="1">128.22 (12)</td>
<td rowspan="1" colspan="1">C22—C21—H21</td>
<td rowspan="1" colspan="1">119.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C9—N2—C6</td>
<td rowspan="1" colspan="1">104.48 (14)</td>
<td rowspan="1" colspan="1">C21—C22—C17</td>
<td rowspan="1" colspan="1">120.75 (19)</td>
</tr>
<tr><td rowspan="1" colspan="1">C9—N2—Co</td>
<td rowspan="1" colspan="1">126.91 (12)</td>
<td rowspan="1" colspan="1">C21—C22—H22</td>
<td rowspan="1" colspan="1">119.6</td>
</tr>
<tr><td rowspan="1" colspan="1">C6—N2—Co</td>
<td rowspan="1" colspan="1">128.44 (12)</td>
<td rowspan="1" colspan="1">C17—C22—H22</td>
<td rowspan="1" colspan="1">119.6</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C1—C10</td>
<td rowspan="1" colspan="1">125.90 (16)</td>
<td rowspan="1" colspan="1">C24A—O1—C23</td>
<td rowspan="1" colspan="1">122.1 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C1—C2</td>
<td rowspan="1" colspan="1">110.67 (15)</td>
<td rowspan="1" colspan="1">C23—O1—C24B</td>
<td rowspan="1" colspan="1">102.2 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C10—C1—C2</td>
<td rowspan="1" colspan="1">123.35 (16)</td>
<td rowspan="1" colspan="1">C26—O2—C25B</td>
<td rowspan="1" colspan="1">97.5 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—C2—C1</td>
<td rowspan="1" colspan="1">107.06 (16)</td>
<td rowspan="1" colspan="1">C26—O2—C25A</td>
<td rowspan="1" colspan="1">120.3 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—C2—H2</td>
<td rowspan="1" colspan="1">126.5</td>
<td rowspan="1" colspan="1">C28—O3—C27</td>
<td rowspan="1" colspan="1">114.26 (18)</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—C2—H2</td>
<td rowspan="1" colspan="1">126.5</td>
<td rowspan="1" colspan="1">O1—C23—C28<sup>ii</sup>
</td>
<td rowspan="1" colspan="1">113.86 (18)</td>
</tr>
<tr><td rowspan="1" colspan="1">C2—C3—C4</td>
<td rowspan="1" colspan="1">107.11 (16)</td>
<td rowspan="1" colspan="1">O1—C23—H23A</td>
<td rowspan="1" colspan="1">108.8</td>
</tr>
<tr><td rowspan="1" colspan="1">C2—C3—H3</td>
<td rowspan="1" colspan="1">126.4</td>
<td rowspan="1" colspan="1">C28<sup>ii</sup>
—C23—H23A</td>
<td rowspan="1" colspan="1">108.8</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C3—H3</td>
<td rowspan="1" colspan="1">126.4</td>
<td rowspan="1" colspan="1">O1—C23—H23B</td>
<td rowspan="1" colspan="1">108.8</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C4—C5</td>
<td rowspan="1" colspan="1">125.58 (16)</td>
<td rowspan="1" colspan="1">C28<sup>ii</sup>
—C23—H23B</td>
<td rowspan="1" colspan="1">108.8</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C4—C3</td>
<td rowspan="1" colspan="1">110.38 (15)</td>
<td rowspan="1" colspan="1">H23A—C23—H23B</td>
<td rowspan="1" colspan="1">107.7</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—C4—C3</td>
<td rowspan="1" colspan="1">123.97 (16)</td>
<td rowspan="1" colspan="1">O1—C24A—C25A</td>
<td rowspan="1" colspan="1">107.9 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C5—C6</td>
<td rowspan="1" colspan="1">122.88 (16)</td>
<td rowspan="1" colspan="1">O1—C24A—H24A</td>
<td rowspan="1" colspan="1">110.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C5—C17</td>
<td rowspan="1" colspan="1">118.89 (16)</td>
<td rowspan="1" colspan="1">C25A—C24A—H24A</td>
<td rowspan="1" colspan="1">110.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C6—C5—C17</td>
<td rowspan="1" colspan="1">118.23 (16)</td>
<td rowspan="1" colspan="1">O1—C24A—H24B</td>
<td rowspan="1" colspan="1">110.1</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—C6—C5</td>
<td rowspan="1" colspan="1">125.50 (16)</td>
<td rowspan="1" colspan="1">C25A—C24A—H24B</td>
<td rowspan="1" colspan="1">110.1</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—C6—C7</td>
<td rowspan="1" colspan="1">110.62 (15)</td>
<td rowspan="1" colspan="1">H24A—C24A—H24B</td>
<td rowspan="1" colspan="1">108.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—C6—C7</td>
<td rowspan="1" colspan="1">123.69 (16)</td>
<td rowspan="1" colspan="1">O2—C25A—C24A</td>
<td rowspan="1" colspan="1">104.3 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C8—C7—C6</td>
<td rowspan="1" colspan="1">106.93 (16)</td>
<td rowspan="1" colspan="1">O2—C25A—H25A</td>
<td rowspan="1" colspan="1">110.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C8—C7—H7</td>
<td rowspan="1" colspan="1">126.5</td>
<td rowspan="1" colspan="1">C24A—C25A—H25A</td>
<td rowspan="1" colspan="1">110.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C6—C7—H7</td>
<td rowspan="1" colspan="1">126.5</td>
<td rowspan="1" colspan="1">O2—C25A—H25B</td>
<td rowspan="1" colspan="1">110.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—C8—C9</td>
<td rowspan="1" colspan="1">107.22 (16)</td>
<td rowspan="1" colspan="1">C24A—C25A—H25B</td>
<td rowspan="1" colspan="1">110.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—C8—H8</td>
<td rowspan="1" colspan="1">126.4</td>
<td rowspan="1" colspan="1">H25A—C25A—H25B</td>
<td rowspan="1" colspan="1">108.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C9—C8—H8</td>
<td rowspan="1" colspan="1">126.4</td>
<td rowspan="1" colspan="1">C25B—C24B—O1</td>
<td rowspan="1" colspan="1">111.0 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—C9—C10<sup>i</sup>
</td>
<td rowspan="1" colspan="1">126.03 (16)</td>
<td rowspan="1" colspan="1">C25B—C24B—H24C</td>
<td rowspan="1" colspan="1">109.4</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—C9—C8</td>
<td rowspan="1" colspan="1">110.74 (15)</td>
<td rowspan="1" colspan="1">O1—C24B—H24C</td>
<td rowspan="1" colspan="1">109.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C10<sup>i</sup>
—C9—C8</td>
<td rowspan="1" colspan="1">123.23 (16)</td>
<td rowspan="1" colspan="1">C25B—C24B—H24D</td>
<td rowspan="1" colspan="1">109.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—C10—C9<sup>i</sup>
</td>
<td rowspan="1" colspan="1">123.25 (16)</td>
<td rowspan="1" colspan="1">O1—C24B—H24D</td>
<td rowspan="1" colspan="1">109.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—C10—C11</td>
<td rowspan="1" colspan="1">118.58 (15)</td>
<td rowspan="1" colspan="1">H24C—C24B—H24D</td>
<td rowspan="1" colspan="1">108.0</td>
</tr>
<tr><td rowspan="1" colspan="1">C9<sup>i</sup>
—C10—C11</td>
<td rowspan="1" colspan="1">118.16 (16)</td>
<td rowspan="1" colspan="1">C24B—C25B—O2</td>
<td rowspan="1" colspan="1">106.7 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—C11—C16</td>
<td rowspan="1" colspan="1">118.63 (17)</td>
<td rowspan="1" colspan="1">C24B—C25B—H25C</td>
<td rowspan="1" colspan="1">110.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—C11—C10</td>
<td rowspan="1" colspan="1">121.28 (17)</td>
<td rowspan="1" colspan="1">O2—C25B—H25C</td>
<td rowspan="1" colspan="1">110.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C16—C11—C10</td>
<td rowspan="1" colspan="1">120.09 (17)</td>
<td rowspan="1" colspan="1">C24B—C25B—H25D</td>
<td rowspan="1" colspan="1">110.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C11—C12—C13</td>
<td rowspan="1" colspan="1">120.67 (18)</td>
<td rowspan="1" colspan="1">O2—C25B—H25D</td>
<td rowspan="1" colspan="1">110.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C11—C12—H12</td>
<td rowspan="1" colspan="1">119.7</td>
<td rowspan="1" colspan="1">H25C—C25B—H25D</td>
<td rowspan="1" colspan="1">108.6</td>
</tr>
<tr><td rowspan="1" colspan="1">C13—C12—H12</td>
<td rowspan="1" colspan="1">119.7</td>
<td rowspan="1" colspan="1">O2—C26—C27</td>
<td rowspan="1" colspan="1">108.8 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C14—C13—C12</td>
<td rowspan="1" colspan="1">120.34 (19)</td>
<td rowspan="1" colspan="1">O2—C26—H26A</td>
<td rowspan="1" colspan="1">109.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C14—C13—H13</td>
<td rowspan="1" colspan="1">119.8</td>
<td rowspan="1" colspan="1">C27—C26—H26A</td>
<td rowspan="1" colspan="1">109.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—C13—H13</td>
<td rowspan="1" colspan="1">119.8</td>
<td rowspan="1" colspan="1">O2—C26—H26B</td>
<td rowspan="1" colspan="1">109.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C15—C14—C13</td>
<td rowspan="1" colspan="1">119.39 (18)</td>
<td rowspan="1" colspan="1">C27—C26—H26B</td>
<td rowspan="1" colspan="1">109.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C15—C14—H14</td>
<td rowspan="1" colspan="1">120.3</td>
<td rowspan="1" colspan="1">H26A—C26—H26B</td>
<td rowspan="1" colspan="1">108.3</td>
</tr>
<tr><td rowspan="1" colspan="1">C13—C14—H14</td>
<td rowspan="1" colspan="1">120.3</td>
<td rowspan="1" colspan="1">O3—C27—C26</td>
<td rowspan="1" colspan="1">107.81 (19)</td>
</tr>
<tr><td rowspan="1" colspan="1">C14—C15—C16</td>
<td rowspan="1" colspan="1">120.54 (19)</td>
<td rowspan="1" colspan="1">O3—C27—H27A</td>
<td rowspan="1" colspan="1">110.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C14—C15—H15</td>
<td rowspan="1" colspan="1">119.7</td>
<td rowspan="1" colspan="1">C26—C27—H27A</td>
<td rowspan="1" colspan="1">110.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C16—C15—H15</td>
<td rowspan="1" colspan="1">119.7</td>
<td rowspan="1" colspan="1">O3—C27—H27B</td>
<td rowspan="1" colspan="1">110.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C11—C16—C15</td>
<td rowspan="1" colspan="1">120.43 (19)</td>
<td rowspan="1" colspan="1">C26—C27—H27B</td>
<td rowspan="1" colspan="1">110.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C11—C16—H16</td>
<td rowspan="1" colspan="1">119.8</td>
<td rowspan="1" colspan="1">H27A—C27—H27B</td>
<td rowspan="1" colspan="1">108.5</td>
</tr>
<tr><td rowspan="1" colspan="1">C15—C16—H16</td>
<td rowspan="1" colspan="1">119.8</td>
<td rowspan="1" colspan="1">O3—C28—C23<sup>ii</sup>
</td>
<td rowspan="1" colspan="1">110.08 (18)</td>
</tr>
<tr><td rowspan="1" colspan="1">C22—C17—C18</td>
<td rowspan="1" colspan="1">118.42 (17)</td>
<td rowspan="1" colspan="1">O3—C28—H28A</td>
<td rowspan="1" colspan="1">109.6</td>
</tr>
<tr><td rowspan="1" colspan="1">C22—C17—C5</td>
<td rowspan="1" colspan="1">120.57 (17)</td>
<td rowspan="1" colspan="1">C23<sup>ii</sup>
—C28—H28A</td>
<td rowspan="1" colspan="1">109.6</td>
</tr>
<tr><td rowspan="1" colspan="1">C18—C17—C5</td>
<td rowspan="1" colspan="1">121.01 (17)</td>
<td rowspan="1" colspan="1">O3—C28—H28B</td>
<td rowspan="1" colspan="1">109.6</td>
</tr>
<tr><td rowspan="1" colspan="1">C19—C18—C17</td>
<td rowspan="1" colspan="1">120.81 (19)</td>
<td rowspan="1" colspan="1">C23<sup>ii</sup>
—C28—H28B</td>
<td rowspan="1" colspan="1">109.6</td>
</tr>
<tr><td rowspan="1" colspan="1">C19—C18—H18</td>
<td rowspan="1" colspan="1">119.6</td>
<td rowspan="1" colspan="1">H28A—C28—H28B</td>
<td rowspan="1" colspan="1">108.2</td>
</tr>
<tr><td rowspan="1" colspan="1">C17—C18—H18</td>
<td rowspan="1" colspan="1">119.6</td>
<td rowspan="1" colspan="1"></td>
<td rowspan="1" colspan="1"></td>
</tr>
</table>
</table-wrap>
<p>Symmetry codes: (i) −<italic>x</italic>
, −<italic>y</italic>
+1, −<italic>z</italic>
+1; (ii) −<italic>x</italic>
+2, −<italic>y</italic>
+2, −<italic>z</italic>
+1.</p>
</sec>
</app>
</app-group>
<ref-list><title>References</title>
<ref id="bb1"><mixed-citation publication-type="other">Allen, F. H. (2002). <italic>Acta Cryst.</italic>
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</ref>
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</ref>
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</ref>
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, 1794–1998.</mixed-citation>
</ref>
<ref id="bb7"><mixed-citation publication-type="other">Lee, U., Joo, H.-C. & Cho, M.-A. (2002). <italic>Acta Cryst.</italic>
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, m599–m601.</mixed-citation>
</ref>
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</ref>
<ref id="bb10"><mixed-citation publication-type="other">Nascimento B. F. O, Pineiro M., Gonsalves A. M. d’A. Rocha, Silva M. R., Beja A. M. & Paixão A. J. (2007). <italic>J. Porphyrins Phthalocyanines</italic>
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</ref>
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</ref>
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</ref>
<ref id="bb13"><mixed-citation publication-type="other">Sheldrick, G. M. (2008). <italic>Acta Cryst.</italic>
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</ref>
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<bold>37</bold>
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</ref>
</ref-list>
</back>
</pmc>
</record>

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	Serveur d'exploration sur le cobalt au Maghreb
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Serveur d'exploration sur le cobalt au Maghreb

(5,10,15,20-Tetra­phenyl­porphyrinato-κ4N)cobalt(II)–18-crown-6 (1/1)

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