MersV1, Pmc, Corpus, bibRecord, 000998

1,1′-(4-Oxoheptane-1,7-diyl)bis(2-methyl-1H-benzimidazole) pentahydrate

Identifieur interne : 000998 ( Pmc/Corpus ); précédent : 000997; suivant : 000999

1,1′-(4-Oxoheptane-1,7-diyl)bis(2-methyl-1H-benzimidazole) pentahydrate

Auteurs : Lai-Ping Zhang ; Ying-Ying Liu ; Zhi-Fang Jia ; Guo-Hua Wei

Source :

Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2007.

RBID : PMC:2915212

Abstract

The title compound, C₂₃H₂₆N₄O·5H₂O, has noncrystallographic twofold rotation symmetry in the solid state. It crystallizes with five solvent water molecules in the asymmetric unit. Four of these water molecules are connected with each other via hydrogen-bonding interactions to form two types of centrosymmetric hexameric (H₂O)₆ rings. Via edge sharing of the hexamers, the water clusters thus build infinite chains that stretch parallel to the a axis. The fifth water molecule provides an additional connection between the two hexameric (H₂O)₆ units via hydrogen bonds to both rings. The water molecules in the channels along the a axis are also bonded via O—H⋯N hydrogen bonds to the organic units, and face-to-face π–π interactions [with centroid-to-centroid distances of 3.656 (1) Å and average face-to-face distances of 3.431 (5) Å] between the aromatic rings of adjacent molecules complete the intermolecular interactions in this structure.

Url:

http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2915212

DOI: 10.1107/S1600536807063039
PubMed: 21200708
PubMed Central: 2915212

Links to Exploration step

PMC:2915212

Le document en format XML

<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">1,1′-(4-Oxoheptane-1,7-diyl)bis(2-methyl-1<italic>H</italic>
-benzimidazole) pentahydrate</title>
<author><name sortKey="Zhang, Lai Ping" sort="Zhang, Lai Ping" uniqKey="Zhang L" first="Lai-Ping" last="Zhang">Lai-Ping Zhang</name>
<affiliation><nlm:aff id="a">Department of Chemistry, Northeast Normal University, Changchun 130024,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Liu, Ying Ying" sort="Liu, Ying Ying" uniqKey="Liu Y" first="Ying-Ying" last="Liu">Ying-Ying Liu</name>
<affiliation><nlm:aff id="a">Department of Chemistry, Northeast Normal University, Changchun 130024,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Jia, Zhi Fang" sort="Jia, Zhi Fang" uniqKey="Jia Z" first="Zhi-Fang" last="Jia">Zhi-Fang Jia</name>
<affiliation><nlm:aff id="a">Department of Chemistry, Northeast Normal University, Changchun 130024,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Wei, Guo Hua" sort="Wei, Guo Hua" uniqKey="Wei G" first="Guo-Hua" last="Wei">Guo-Hua Wei</name>
<affiliation><nlm:aff id="a">Department of Chemistry, Northeast Normal University, Changchun 130024,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
</titleStmt>
<publicationStmt><idno type="wicri:source">PMC</idno>
<idno type="pmid">21200708</idno>
<idno type="pmc">2915212</idno>
<idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2915212</idno>
<idno type="RBID">PMC:2915212</idno>
<idno type="doi">10.1107/S1600536807063039</idno>
<date when="2007">2007</date>
<idno type="wicri:Area/Pmc/Corpus">000998</idno>
<idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000998</idno>
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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">1,1′-(4-Oxoheptane-1,7-diyl)bis(2-methyl-1<italic>H</italic>
-benzimidazole) pentahydrate</title>
<author><name sortKey="Zhang, Lai Ping" sort="Zhang, Lai Ping" uniqKey="Zhang L" first="Lai-Ping" last="Zhang">Lai-Ping Zhang</name>
<affiliation><nlm:aff id="a">Department of Chemistry, Northeast Normal University, Changchun 130024,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Liu, Ying Ying" sort="Liu, Ying Ying" uniqKey="Liu Y" first="Ying-Ying" last="Liu">Ying-Ying Liu</name>
<affiliation><nlm:aff id="a">Department of Chemistry, Northeast Normal University, Changchun 130024,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Jia, Zhi Fang" sort="Jia, Zhi Fang" uniqKey="Jia Z" first="Zhi-Fang" last="Jia">Zhi-Fang Jia</name>
<affiliation><nlm:aff id="a">Department of Chemistry, Northeast Normal University, Changchun 130024,<country>People’s Republic of China</country>
</nlm:aff>
</affiliation>
</author>
<author><name sortKey="Wei, Guo Hua" sort="Wei, Guo Hua" uniqKey="Wei G" first="Guo-Hua" last="Wei">Guo-Hua Wei</name>
<affiliation><nlm:aff id="a">Department of Chemistry, Northeast Normal University, Changchun 130024,<country>People’s Republic of China</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="2007">2007</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
</fileDesc>
<profileDesc><textClass></textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en"><p>The title compound, C<sub>23</sub>
H<sub>26</sub>
N<sub>4</sub>
O·5H<sub>2</sub>
O, has noncrystallographic twofold rotation symmetry in the solid state. It crystallizes with five solvent water molecules in the asymmetric unit. Four of these water molecules are connected with each other <italic>via</italic>
 hydrogen-bonding interactions to form two types of centrosymmetric hexameric (H<sub>2</sub>
O)<sub>6</sub>
 rings. <italic>Via</italic>
 edge sharing of the hexamers, the water clusters thus build infinite chains that stretch parallel to the <italic>a</italic>
 axis. The fifth water molecule provides an additional connection between the two hexameric (H<sub>2</sub>
O)<sub>6</sub>
 units <italic>via</italic>
 hydrogen bonds to both rings. The water molecules in the channels along the <italic>a</italic>
 axis are also bonded <italic>via</italic>
 O—H⋯N hydrogen bonds to the organic units, and face-to-face π–π interactions [with centroid-to-centroid distances of 3.656 (1) Å and average face-to-face distances of 3.431 (5) Å] between the aromatic rings of adjacent molecules complete the intermolecular interactions in this structure.</p>
</div>
</front>
<back><div1 type="bibliography"><listBibl><biblStruct></biblStruct>
<biblStruct></biblStruct>
<biblStruct></biblStruct>
<biblStruct></biblStruct>
<biblStruct></biblStruct>
<biblStruct></biblStruct>
</listBibl>
</div1>
</back>
</TEI>
<pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
  <front><journal-meta><journal-id journal-id-type="nlm-ta">Acta Crystallogr Sect E Struct Rep Online</journal-id>
<journal-id journal-id-type="publisher-id">Acta Cryst. E</journal-id>
<journal-title-group><journal-title>Acta Crystallographica Section E: Structure Reports Online</journal-title>
</journal-title-group>
<issn pub-type="epub">1600-5368</issn>
<publisher><publisher-name>International Union of Crystallography</publisher-name>
</publisher>
</journal-meta>
<article-meta><article-id pub-id-type="pmid">21200708</article-id>
<article-id pub-id-type="pmc">2915212</article-id>
<article-id pub-id-type="publisher-id">zl2082</article-id>
<article-id pub-id-type="doi">10.1107/S1600536807063039</article-id>
<article-id pub-id-type="coden">ACSEBH</article-id>
<article-id pub-id-type="pii">S1600536807063039</article-id>
<article-categories><subj-group subj-group-type="heading"><subject>Organic Papers</subject>
</subj-group>
</article-categories>
<title-group><article-title>1,1′-(4-Oxoheptane-1,7-diyl)bis(2-methyl-1<italic>H</italic>
-benzimidazole) pentahydrate</article-title>
<alt-title><italic>C<sub>23</sub>
H<sub>26</sub>
N<sub>4</sub>
O·5H<sub>2</sub>
O</italic>
</alt-title>
</title-group>
<contrib-group><contrib contrib-type="author"><name><surname>Zhang</surname>
<given-names>Lai-Ping</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Liu</surname>
<given-names>Ying-Ying</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>Jia</surname>
<given-names>Zhi-Fang</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Wei</surname>
<given-names>Guo-Hua</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<aff id="a"><label>a</label>
Department of Chemistry, Northeast Normal University, Changchun 130024,<country>People’s Republic of China</country>
</aff>
</contrib-group>
<author-notes><corresp id="cor">Correspondence e-mail: <email>liuyy21@yahoo.com.cn</email>
</corresp>
</author-notes>
<pub-date pub-type="collection"><day>01</day>
<month>1</month>
<year>2008</year>
</pub-date>
<pub-date pub-type="epub"><day>06</day>
<month>12</month>
<year>2007</year>
</pub-date>
<pub-date pub-type="pmc-release"><day>06</day>
<month>12</month>
<year>2007</year>
</pub-date>
<pmc-comment> PMC Release delay is 0 months and 0 days and was based on the 
 							. </pmc-comment>
      <volume>64</volume>
<issue>Pt 1</issue>
<issue-id pub-id-type="publisher-id">e080100</issue-id>
<fpage>o143</fpage>
<lpage>o143</lpage>
<history><date date-type="received"><day>30</day>
<month>10</month>
<year>2007</year>
</date>
<date date-type="accepted"><day>25</day>
<month>11</month>
<year>2007</year>
</date>
</history>
<permissions><copyright-statement>© International Union of Crystallography 2008</copyright-statement>
<copyright-year>2008</copyright-year>
<license license-type="open-access" xlink:href="http://journals.iucr.org/services/termsofuse.html"><license-p>This is an open-access article distributed under the terms described at http://journals.iucr.org/services/termsofuse.html.</license-p>
</license>
</permissions>
<self-uri xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536807063039">A full version of this article is available from Crystallography Journals Online.</self-uri>
<abstract><p>The title compound, C<sub>23</sub>
H<sub>26</sub>
N<sub>4</sub>
O·5H<sub>2</sub>
O, has noncrystallographic twofold rotation symmetry in the solid state. It crystallizes with five solvent water molecules in the asymmetric unit. Four of these water molecules are connected with each other <italic>via</italic>
 hydrogen-bonding interactions to form two types of centrosymmetric hexameric (H<sub>2</sub>
O)<sub>6</sub>
 rings. <italic>Via</italic>
 edge sharing of the hexamers, the water clusters thus build infinite chains that stretch parallel to the <italic>a</italic>
 axis. The fifth water molecule provides an additional connection between the two hexameric (H<sub>2</sub>
O)<sub>6</sub>
 units <italic>via</italic>
 hydrogen bonds to both rings. The water molecules in the channels along the <italic>a</italic>
 axis are also bonded <italic>via</italic>
 O—H⋯N hydrogen bonds to the organic units, and face-to-face π–π interactions [with centroid-to-centroid distances of 3.656 (1) Å and average face-to-face distances of 3.431 (5) Å] between the aromatic rings of adjacent molecules complete the intermolecular interactions in this structure.</p>
</abstract>
</article-meta>
</front>
<body><sec id="sec1"><title>Related literature</title>
<p>Hay <italic>et al.</italic>
 (1998<xref ref-type="bibr" rid="bb3"> ▶</xref>
) report the use of benzimidazole complexes to model the active site of a variety of metalloenzymes, such as carbonic anhydrase and carboxypeptidase.<chem-struct id="scheme1"><graphic xlink:href="e-64-0o143-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>C<sub>23</sub>
H<sub>26</sub>
N<sub>4</sub>
O·5H<sub>2</sub>
O</p>
</list-item>
<list-item><p><italic>M</italic>
<italic><sub>r</sub>
</italic>
 = 464.56</p>
</list-item>
<list-item><p>Monoclinic, <inline-formula><inline-graphic xlink:href="e-64-0o143-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
</p>
</list-item>
<list-item><p><italic>a</italic>
 = 8.814 (5) Å</p>
</list-item>
<list-item><p><italic>b</italic>
 = 25.664 (13) Å</p>
</list-item>
<list-item><p><italic>c</italic>
 = 11.635 (6) Å</p>
</list-item>
<list-item><p>β = 109.06 (1)°</p>
</list-item>
<list-item><p><italic>V</italic>
 = 2488 (2) Å<sup>3</sup>
</p>
</list-item>
<list-item><p><italic>Z</italic>
 = 4</p>
</list-item>
<list-item><p>Mo <italic>K</italic>
α radiation</p>
</list-item>
<list-item><p>μ = 0.09 mm<sup>−1</sup>
</p>
</list-item>
<list-item><p><italic>T</italic>
 = 293 (2) K</p>
</list-item>
<list-item><p>0.40 × 0.30 × 0.25 mm</p>
</list-item>
</list>
</p>
</sec>
<sec id="sec2.1.2"><title>Data collection</title>
<p><list list-type="simple"><list-item><p>Bruker APEX CCD area-detector diffractometer</p>
</list-item>
<list-item><p>Absorption correction: multi-scan (<italic>SADABS</italic>
; Sheldrick, 1996<xref ref-type="bibr" rid="bb5"> ▶</xref>
) <italic>T</italic>
<sub>min</sub>
 = 0.970, <italic>T</italic>
<sub>max</sub>
 = 0.982</p>
</list-item>
<list-item><p>12521 measured reflections</p>
</list-item>
<list-item><p>4424 independent reflections</p>
</list-item>
<list-item><p>2623 reflections with <italic>I</italic>
 > 2σ(<italic>I</italic>
)</p>
</list-item>
<list-item><p><italic>R</italic>
<sub>int</sub>
 = 0.109</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>
)] = 0.079</p>
</list-item>
<list-item><p><italic>wR</italic>
(<italic>F</italic>
<sup>2</sup>
) = 0.222</p>
</list-item>
<list-item><p><italic>S</italic>
 = 1.01</p>
</list-item>
<list-item><p>4424 reflections</p>
</list-item>
<list-item><p>311 parameters</p>
</list-item>
<list-item><p>15 restraints</p>
</list-item>
<list-item><p>H atoms treated by a mixture of independent and constrained refinement</p>
</list-item>
<list-item><p>Δρ<sub>max</sub>
 = 0.33 e Å<sup>−3</sup>
</p>
</list-item>
<list-item><p>Δρ<sub>min</sub>
 = −0.27 e Å<sup>−3</sup>
</p>
</list-item>
</list>
</p>
</sec>
</sec>
<sec id="d5e661"><title></title>
<p>Data collection: <italic>SMART</italic>
 (Bruker, 1997<xref ref-type="bibr" rid="bb1"> ▶</xref>
); cell refinement: <italic>SAINT</italic>
 (Bruker, 1999<xref ref-type="bibr" rid="bb2"> ▶</xref>
); data reduction: <italic>SAINT</italic>
; program(s) used to solve structure: <italic>SHELXS97</italic>
 (Sheldrick, 1997<xref ref-type="bibr" rid="bb6"> ▶</xref>
); program(s) used to refine structure: <italic>SHELXL97</italic>
 (Sheldrick, 1997<xref ref-type="bibr" rid="bb6"> ▶</xref>
); molecular graphics: <italic>SHELXTL-Plus</italic>
 (Sheldrick, 1990<xref ref-type="bibr" rid="bb4"> ▶</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-64-0o143-sup1.cif" position="float" xlink:type="simple"><p>Crystal structure: contains datablocks global, I. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536807063039/zl2082sup1.cif">10.1107/S1600536807063039/zl2082sup1.cif</ext-link>
</p>
<media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-64-0o143-sup1.cif" position="float" xlink:type="simple"></media>
</supplementary-material>
<supplementary-material content-type="local-data" xlink:href="e-64-0o143-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/S1600536807063039/zl2082Isup2.hkl">10.1107/S1600536807063039/zl2082Isup2.hkl</ext-link>
</p>
<media mimetype="text" mime-subtype="plain" xlink:href="e-64-0o143-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?zl2082&file=zl2082sup0.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?zl2082sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>
; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?zl2082&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?zl2082">ZL2082</ext-link>
).</p>
</fn>
</fn-group>
<ack><p>We thank the Science Foundation for Young Teachers of Northeast Normal University (No. 20070314) for support.</p>
</ack>
<app-group><app><title>supplementary crystallographic 
information</title>
<sec id="comment"><title>Comment </title>
<p>Currently there is considerable interest in the use of benzimidazole complexes
to model the active site of a variety of metalloenzymes such as carbonic
anhydrase and carboxypeptidase (Hay <italic>et al.</italic>, 1998). In this context we
prepared (Fig 4) and analyzed the title benzimidazole compound, and its
structure is described here.</p>
<p>The title molecule (Fig 1) has non-crystallographic two fold symmetry with an
r.m.s. deviation for both halves of 0.066 Å. It crystallizes with five
lattice water molecules in the asymmetric part of the unit cell. Four of these
water molecules (O1W, O2W, O3W and O5W) are connected with each other
<italic>via</italic> hydrogen bonding interactions to form two types of centrosymmetric
hexameric (H<sub>2</sub>
O)<sub>6</sub> rings. Via edge sharing of the hexamers the water
clusters thus build infinite chains that stretch parallel to the <italic>a</italic>axis. The fifth water molecule O4W provides an additional connection between
the two hexameric (H<sub>2</sub>
O)<sub>6</sub>
 rings <italic>via</italic> hydrogen bonds to both units.
Water molecules O1W and O5W in the channels along <italic>a</italic> axis are also
bonded <italic>via</italic> O—H···N hydrogen bonds to N4 and N1 of the organic unit,
and all water molecules act both as donors and acceptors (Fig. 2).</p>
<p>Face-to-face π-π interactions between adjacent benzimidazoles made up by the
atoms C1—C7, N3 and N4 and their symmetry equivalents at 1 - <italic>x</italic>,
-<italic>y</italic>
, 2 - <italic>z</italic> (with centroid-to-centriod distances of 3.656 (1) Å
and an average face-to-face distance of 3.431 (5) Å, Fig. 3) complete the
intermolecular interactions in this structure and lead to the formation of a
1-D supramolecuar chain along the <italic>a</italic>
 axis.</p>
</sec>
<sec id="experimental"><title>Experimental </title>
<p>To a solution of 1,7-dichloro-4-oxoheptane (8.3 g, 47 mmol) and ethylene glycol
(2.9 g, 47 mmol) in cyclohexane (35 ml) was added 0.024 g sodium bisulfate.
The reaction mixture was refluxed for 3 h with azeotropic removal of water
<italic>via</italic> a Dean–Stark trap, until there was no more water created. The
resulting clear solution was cooled down, washed with water twice, and then
distilled. The fraction distilling between 447 K and 453 K was collected to
obtain 1,11-dichloro-(5,8-dioxaspiro[4.2]undecane) as a clear liquid (5.5 g,
25 mmol, 53%).</p>
<p>A mixture of 2-methyl-benzimidazole (6.6 g, 50 mmol) and NaOH (2.0 g, 50 mmol)
in DMSO (10 ml) was stirred at 333 K for 1 h, and then the collected
distillate (5.5 g, 25 mmol) from the previous step was added. The mixture was
cooled to room temperature after stirring at 333 K for 2 h, then poured into
200 ml of water and a white solid formed immediately. The compound
(5,8-dioxaspiro[4.2]undecyl)bis(2-methyl-benzimidazole) was obtained in 74%
yield (7.6 g, 19 mmol).</p>
<p>After washing with 50 ml water, the solid was transfered into 150 ml water with
10 ml HCl (12 mol l<sup>-1</sup>). The mixture was refluxed for 3.5 h, and then
filtered. The obtained residue was dissolved in 100 ml me thanol, and
colorless single crystals of the title compound were obtained after several
days at room temperature (3.7 g, 10 mmol, 55%).</p>
</sec>
<sec id="refinement"><title>Refinement </title>
<p>The methyl H atoms were refined as members of rigid groups with C—H = 0.96 Å
and <italic>U</italic>
<sub>iso</sub>
(H) = 1.5<italic>U</italic>
<sub>eq</sub>(parent atom), and were allowed to
rotate around the C—C bonds. Other H atoms on C atoms were positioned
geometrically and refined as riding atoms, with C—H = 0.93 Å and
<italic>U</italic>
<sub>iso</sub>
(H) = 1.2<italic>U</italic>
<sub>eq</sub>(parent atom). Water H atoms were located in
a difference Fourier map and refined as riding atoms, with an O—H distance
of 0.89 (2) Å, and with <italic>U</italic>
<sub>iso</sub>
(H) = 1.5<italic>U</italic>
<sub>eq</sub>(O). An
anti-bumping restraint (standard deviation 0.01 Å) was used to avoid
chemically not meaningful close contacts between the hydrogen atoms of the
water molecules.</p>
</sec>
<sec id="figures"><title>Figures</title>
<fig id="Fap1"><label>Fig. 1.</label>
<caption><p>View of the structure of the title compound. Displacement ellipsoids are drawn at the 30% probability level.</p>
</caption>
<graphic xlink:href="e-64-0o143-fig1"></graphic>
</fig>
<fig id="Fap2"><label>Fig. 2.</label>
<caption><p>The water filled channels along the a axis. Hydrogen bonds are represented by dashed lines.</p>
</caption>
<graphic xlink:href="e-64-0o143-fig2"></graphic>
</fig>
<fig id="Fap3"><label>Fig. 3.</label>
<caption><p>The π-π interactions in the structure of the title compound. H atoms have been omitted for clarity. Symmetry codes: (i) 1 - x, -y, 2 - z.</p>
</caption>
<graphic xlink:href="e-64-0o143-fig3"></graphic>
</fig>
<fig id="Fap4"><label>Fig. 4.</label>
<caption><p>The synthesis of the title compound as described in the experimental section.</p>
</caption>
<graphic xlink:href="e-64-0o143-fig4"></graphic>
</fig>
</sec>
<sec id="tablewrapcrystaldatalong"><title>Crystal data</title>
<table-wrap position="anchor" id="d1e221"><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>23</sub>
H<sub>26</sub>
N<sub>4</sub>
O·5H<sub>2</sub>
O</td>
<td rowspan="1" colspan="1"><italic>F</italic>
<sub>000</sub>
 = 1000</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>M</italic>
<italic><sub>r</sub>
</italic>
 = 464.56</td>
<td rowspan="1" colspan="1"><italic>D</italic>
<sub>x</sub>
 = 1.240 Mg m<sup>−</sup>
<sup>3</sup>
</td>
</tr>
<tr><td rowspan="1" colspan="1">Monoclinic, <italic>P</italic>
2<sub>1</sub>
/<italic>n</italic>
</td>
<td rowspan="1" colspan="1">Mo <italic>K</italic>
α radiation λ = 0.71073 Å</td>
</tr>
<tr><td rowspan="1" colspan="1">Hall symbol:  -P 2yn</td>
<td rowspan="1" colspan="1">Cell parameters from 4407 reflections</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>a</italic>
 = 8.814 (5) Å</td>
<td rowspan="1" colspan="1">θ = 1.6–25.3º</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>b</italic>
 = 25.664 (13) Å</td>
<td rowspan="1" colspan="1">µ = 0.09 mm<sup>−</sup>
<sup>1</sup>
</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>c</italic>
 = 11.635 (6) Å</td>
<td rowspan="1" colspan="1"><italic>T</italic>
 = 293 (2) K</td>
</tr>
<tr><td rowspan="1" colspan="1">β = 109.06 (1)º</td>
<td rowspan="1" colspan="1">Block, colorless</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>V</italic>
 = 2488 (2)  Å<sup>3</sup>
</td>
<td rowspan="1" colspan="1">0.40 × 0.30 × 0.25 mm</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>Z</italic>
 = 4</td>
<td rowspan="1" colspan="1"></td>
</tr>
</table>
</table-wrap>
</sec>
<sec id="tablewrapdatacollectionlong"><title>Data collection</title>
<table-wrap position="anchor" id="d1e355"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col>
<col span="1"></col>
</colgroup>
<tr><td rowspan="1" colspan="1">Bruker APEX CCD area-detector  diffractometer</td>
<td rowspan="1" colspan="1">4424 independent reflections</td>
</tr>
<tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td>
<td rowspan="1" colspan="1">2623 reflections with <italic>I</italic>
 > 2σ(<italic>I</italic>
)</td>
</tr>
<tr><td rowspan="1" colspan="1">Monochromator: graphite</td>
<td rowspan="1" colspan="1"><italic>R</italic>
<sub>int</sub>
 = 0.109</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>T</italic>
 = 293(2) K</td>
<td rowspan="1" colspan="1">θ<sub>max</sub>
 = 25.3º</td>
</tr>
<tr><td rowspan="1" colspan="1">ω scans</td>
<td rowspan="1" colspan="1">θ<sub>min</sub>
 = 1.6º</td>
</tr>
<tr><td rowspan="1" colspan="1">Absorption correction: empirical (using intensity measurements)(SADABS; Sheldrick, 1996)</td>
<td rowspan="1" colspan="1"><italic>h</italic>
 = −10→10</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>T</italic>
<sub>min</sub>
 = 0.970, <italic>T</italic>
<sub>max</sub>
 = 0.982</td>
<td rowspan="1" colspan="1"><italic>k</italic>
 = −24→30</td>
</tr>
<tr><td rowspan="1" colspan="1">12521 measured reflections</td>
<td rowspan="1" colspan="1"><italic>l</italic>
 = −13→13</td>
</tr>
</table>
</table-wrap>
</sec>
<sec id="tablewraprefinementdatalong"><title>Refinement</title>
<table-wrap position="anchor" id="d1e463"><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">Secondary atom site location: difference Fourier map</td>
</tr>
<tr><td rowspan="1" colspan="1">Least-squares matrix: full</td>
<td rowspan="1" colspan="1">Hydrogen site location: inferred from neighbouring sites</td>
</tr>
<tr><td rowspan="1" colspan="1"><italic>R</italic>
[<italic>F</italic>
<sup>2</sup>
 > 2σ(<italic>F</italic>
<sup>2</sup>
)] = 0.079</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>wR</italic>
(<italic>F</italic>
<sup>2</sup>
) = 0.222</td>
<td rowspan="1" colspan="1">    <italic>w</italic>
 = 1/[σ<sup>2</sup>
(<italic>F</italic>
<sub>o</sub>
<sup>2</sup>
) + (0.0646<italic>P</italic>
)<sup>2</sup>
] 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"><italic>S</italic>
 = 1.01</td>
<td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub>
 < 0.001</td>
</tr>
<tr><td rowspan="1" colspan="1">4424 reflections</td>
<td rowspan="1" colspan="1">Δρ<sub>max</sub>
 = 0.33 e Å<sup>−</sup>
<sup>3</sup>
</td>
</tr>
<tr><td rowspan="1" colspan="1">311 parameters</td>
<td rowspan="1" colspan="1">Δρ<sub>min</sub>
 = −0.27 e Å<sup>−</sup>
<sup>3</sup>
</td>
</tr>
<tr><td rowspan="1" colspan="1">15 restraints</td>
<td rowspan="1" colspan="1">Extinction correction: SHELXL97, Fc<sup>*</sup>
=kFc[1+0.001xFc<sup>2</sup>
λ<sup>3</sup>
/sin(2θ)]<sup>-1/4</sup>
</td>
</tr>
<tr><td rowspan="1" colspan="1">Primary atom site location: structure-invariant direct methods</td>
<td rowspan="1" colspan="1">Extinction coefficient: 0.011 (2)</td>
</tr>
</table>
</table-wrap>
</sec>
<sec id="specialdetails"><title>Special details</title>
<table-wrap position="anchor" id="d1e640"><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="d1e739"><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">C1</td>
<td rowspan="1" colspan="1">0.7657 (6)</td>
<td rowspan="1" colspan="1">0.03465 (19)</td>
<td rowspan="1" colspan="1">0.9184 (5)</td>
<td rowspan="1" colspan="1">0.0691 (15)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H1</td>
<td rowspan="1" colspan="1">0.8154</td>
<td rowspan="1" colspan="1">0.0179</td>
<td rowspan="1" colspan="1">0.8693</td>
<td rowspan="1" colspan="1">0.083*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C2</td>
<td rowspan="1" colspan="1">0.6000 (5)</td>
<td rowspan="1" colspan="1">0.03845 (18)</td>
<td rowspan="1" colspan="1">0.8828 (4)</td>
<td rowspan="1" colspan="1">0.0554 (13)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C3</td>
<td rowspan="1" colspan="1">0.5296 (5)</td>
<td rowspan="1" colspan="1">0.06379 (18)</td>
<td rowspan="1" colspan="1">0.9592 (4)</td>
<td rowspan="1" colspan="1">0.0551 (13)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C4</td>
<td rowspan="1" colspan="1">0.6183 (6)</td>
<td rowspan="1" colspan="1">0.08559 (19)</td>
<td rowspan="1" colspan="1">1.0686 (5)</td>
<td rowspan="1" colspan="1">0.0670 (14)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H4</td>
<td rowspan="1" colspan="1">0.5697</td>
<td rowspan="1" colspan="1">0.1026</td>
<td rowspan="1" colspan="1">1.1180</td>
<td rowspan="1" colspan="1">0.080*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C5</td>
<td rowspan="1" colspan="1">0.7824 (7)</td>
<td rowspan="1" colspan="1">0.0810 (2)</td>
<td rowspan="1" colspan="1">1.1012 (5)</td>
<td rowspan="1" colspan="1">0.0804 (17)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H5</td>
<td rowspan="1" colspan="1">0.8467</td>
<td rowspan="1" colspan="1">0.0950</td>
<td rowspan="1" colspan="1">1.1747</td>
<td rowspan="1" colspan="1">0.096*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C6</td>
<td rowspan="1" colspan="1">0.8542 (6)</td>
<td rowspan="1" colspan="1">0.0558 (2)</td>
<td rowspan="1" colspan="1">1.0266 (6)</td>
<td rowspan="1" colspan="1">0.0785 (17)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H6</td>
<td rowspan="1" colspan="1">0.9655</td>
<td rowspan="1" colspan="1">0.0534</td>
<td rowspan="1" colspan="1">1.0513</td>
<td rowspan="1" colspan="1">0.094*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C7</td>
<td rowspan="1" colspan="1">0.3447 (6)</td>
<td rowspan="1" colspan="1">0.0363 (2)</td>
<td rowspan="1" colspan="1">0.7922 (4)</td>
<td rowspan="1" colspan="1">0.0603 (13)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C8</td>
<td rowspan="1" colspan="1">0.1824 (2)</td>
<td rowspan="1" colspan="1">0.02679 (8)</td>
<td rowspan="1" colspan="1">0.70124 (17)</td>
<td rowspan="1" colspan="1">0.0900 (19)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H8A</td>
<td rowspan="1" colspan="1">0.1014</td>
<td rowspan="1" colspan="1">0.0396</td>
<td rowspan="1" colspan="1">0.7326</td>
<td rowspan="1" colspan="1">0.135*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H8B</td>
<td rowspan="1" colspan="1">0.1675</td>
<td rowspan="1" colspan="1">−0.0099</td>
<td rowspan="1" colspan="1">0.6858</td>
<td rowspan="1" colspan="1">0.135*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H8C</td>
<td rowspan="1" colspan="1">0.1742</td>
<td rowspan="1" colspan="1">0.0446</td>
<td rowspan="1" colspan="1">0.6269</td>
<td rowspan="1" colspan="1">0.135*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C9</td>
<td rowspan="1" colspan="1">−0.8388 (2)</td>
<td rowspan="1" colspan="1">0.22467 (8)</td>
<td rowspan="1" colspan="1">0.63617 (17)</td>
<td rowspan="1" colspan="1">0.0538 (13)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C10</td>
<td rowspan="1" colspan="1">−0.9846 (2)</td>
<td rowspan="1" colspan="1">0.24529 (8)</td>
<td rowspan="1" colspan="1">0.63617 (17)</td>
<td rowspan="1" colspan="1">0.0691 (15)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H10</td>
<td rowspan="1" colspan="1">−1.0804</td>
<td rowspan="1" colspan="1">0.2309</td>
<td rowspan="1" colspan="1">0.5863</td>
<td rowspan="1" colspan="1">0.083*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C11</td>
<td rowspan="1" colspan="1">−0.9873 (2)</td>
<td rowspan="1" colspan="1">0.28737 (8)</td>
<td rowspan="1" colspan="1">0.71070 (17)</td>
<td rowspan="1" colspan="1">0.0743 (16)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H11</td>
<td rowspan="1" colspan="1">−1.0849</td>
<td rowspan="1" colspan="1">0.3012</td>
<td rowspan="1" colspan="1">0.7107</td>
<td rowspan="1" colspan="1">0.089*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C12</td>
<td rowspan="1" colspan="1">−0.8442 (2)</td>
<td rowspan="1" colspan="1">0.30882 (8)</td>
<td rowspan="1" colspan="1">0.78523 (17)</td>
<td rowspan="1" colspan="1">0.0753 (16)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H12</td>
<td rowspan="1" colspan="1">−0.8460</td>
<td rowspan="1" colspan="1">0.3370</td>
<td rowspan="1" colspan="1">0.8351</td>
<td rowspan="1" colspan="1">0.090*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C13</td>
<td rowspan="1" colspan="1">−0.6984 (2)</td>
<td rowspan="1" colspan="1">0.28820 (8)</td>
<td rowspan="1" colspan="1">0.78522 (17)</td>
<td rowspan="1" colspan="1">0.0648 (14)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H13</td>
<td rowspan="1" colspan="1">−0.6027</td>
<td rowspan="1" colspan="1">0.3026</td>
<td rowspan="1" colspan="1">0.8351</td>
<td rowspan="1" colspan="1">0.078*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C14</td>
<td rowspan="1" colspan="1">−0.6957 (2)</td>
<td rowspan="1" colspan="1">0.24613 (8)</td>
<td rowspan="1" colspan="1">0.71069 (17)</td>
<td rowspan="1" colspan="1">0.0497 (12)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C15</td>
<td rowspan="1" colspan="1">−0.6463 (6)</td>
<td rowspan="1" colspan="1">0.18141 (19)</td>
<td rowspan="1" colspan="1">0.6109 (4)</td>
<td rowspan="1" colspan="1">0.0615 (14)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C16</td>
<td rowspan="1" colspan="1">−0.5526 (6)</td>
<td rowspan="1" colspan="1">0.1420 (2)</td>
<td rowspan="1" colspan="1">0.5672 (5)</td>
<td rowspan="1" colspan="1">0.0935 (19)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H16A</td>
<td rowspan="1" colspan="1">−0.6243</td>
<td rowspan="1" colspan="1">0.1222</td>
<td rowspan="1" colspan="1">0.5018</td>
<td rowspan="1" colspan="1">0.140*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H16B</td>
<td rowspan="1" colspan="1">−0.4981</td>
<td rowspan="1" colspan="1">0.1190</td>
<td rowspan="1" colspan="1">0.6327</td>
<td rowspan="1" colspan="1">0.140*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H16C</td>
<td rowspan="1" colspan="1">−0.4752</td>
<td rowspan="1" colspan="1">0.1595</td>
<td rowspan="1" colspan="1">0.5389</td>
<td rowspan="1" colspan="1">0.140*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C17</td>
<td rowspan="1" colspan="1">−0.4031 (5)</td>
<td rowspan="1" colspan="1">0.22546 (18)</td>
<td rowspan="1" colspan="1">0.7553 (4)</td>
<td rowspan="1" colspan="1">0.0645 (15)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H17A</td>
<td rowspan="1" colspan="1">−0.3820</td>
<td rowspan="1" colspan="1">0.2618</td>
<td rowspan="1" colspan="1">0.7778</td>
<td rowspan="1" colspan="1">0.077*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H17B</td>
<td rowspan="1" colspan="1">−0.3447</td>
<td rowspan="1" colspan="1">0.2165</td>
<td rowspan="1" colspan="1">0.7005</td>
<td rowspan="1" colspan="1">0.077*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C18</td>
<td rowspan="1" colspan="1">−0.3436 (5)</td>
<td rowspan="1" colspan="1">0.19203 (18)</td>
<td rowspan="1" colspan="1">0.8684 (4)</td>
<td rowspan="1" colspan="1">0.0582 (13)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H18A</td>
<td rowspan="1" colspan="1">−0.4014</td>
<td rowspan="1" colspan="1">0.2013</td>
<td rowspan="1" colspan="1">0.9234</td>
<td rowspan="1" colspan="1">0.070*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H18B</td>
<td rowspan="1" colspan="1">−0.3664</td>
<td rowspan="1" colspan="1">0.1558</td>
<td rowspan="1" colspan="1">0.8459</td>
<td rowspan="1" colspan="1">0.070*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C19</td>
<td rowspan="1" colspan="1">−0.1661 (5)</td>
<td rowspan="1" colspan="1">0.19827 (19)</td>
<td rowspan="1" colspan="1">0.9332 (4)</td>
<td rowspan="1" colspan="1">0.0640 (14)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H19A</td>
<td rowspan="1" colspan="1">−0.1407</td>
<td rowspan="1" colspan="1">0.2351</td>
<td rowspan="1" colspan="1">0.9376</td>
<td rowspan="1" colspan="1">0.077*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H19B</td>
<td rowspan="1" colspan="1">−0.1423</td>
<td rowspan="1" colspan="1">0.1857</td>
<td rowspan="1" colspan="1">1.0158</td>
<td rowspan="1" colspan="1">0.077*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C20</td>
<td rowspan="1" colspan="1">−0.0576 (5)</td>
<td rowspan="1" colspan="1">0.17074 (18)</td>
<td rowspan="1" colspan="1">0.8769 (5)</td>
<td rowspan="1" colspan="1">0.0549 (13)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C21</td>
<td rowspan="1" colspan="1">0.1192 (5)</td>
<td rowspan="1" colspan="1">0.17729 (19)</td>
<td rowspan="1" colspan="1">0.9435 (4)</td>
<td rowspan="1" colspan="1">0.0640 (14)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H21A</td>
<td rowspan="1" colspan="1">0.1390</td>
<td rowspan="1" colspan="1">0.1687</td>
<td rowspan="1" colspan="1">1.0283</td>
<td rowspan="1" colspan="1">0.077*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H21B</td>
<td rowspan="1" colspan="1">0.1459</td>
<td rowspan="1" colspan="1">0.2138</td>
<td rowspan="1" colspan="1">0.9401</td>
<td rowspan="1" colspan="1">0.077*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C22</td>
<td rowspan="1" colspan="1">0.2331 (5)</td>
<td rowspan="1" colspan="1">0.14550 (19)</td>
<td rowspan="1" colspan="1">0.8985 (4)</td>
<td rowspan="1" colspan="1">0.0629 (14)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H22A</td>
<td rowspan="1" colspan="1">0.1977</td>
<td rowspan="1" colspan="1">0.1470</td>
<td rowspan="1" colspan="1">0.8104</td>
<td rowspan="1" colspan="1">0.075*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H22B</td>
<td rowspan="1" colspan="1">0.3391</td>
<td rowspan="1" colspan="1">0.1611</td>
<td rowspan="1" colspan="1">0.9286</td>
<td rowspan="1" colspan="1">0.075*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">C23</td>
<td rowspan="1" colspan="1">0.2449 (5)</td>
<td rowspan="1" colspan="1">0.08920 (19)</td>
<td rowspan="1" colspan="1">0.9373 (4)</td>
<td rowspan="1" colspan="1">0.0656 (14)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H23A</td>
<td rowspan="1" colspan="1">0.2737</td>
<td rowspan="1" colspan="1">0.0873</td>
<td rowspan="1" colspan="1">1.0251</td>
<td rowspan="1" colspan="1">0.079*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H23B</td>
<td rowspan="1" colspan="1">0.1413</td>
<td rowspan="1" colspan="1">0.0725</td>
<td rowspan="1" colspan="1">0.9021</td>
<td rowspan="1" colspan="1">0.079*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">N1</td>
<td rowspan="1" colspan="1">−0.8030 (5)</td>
<td rowspan="1" colspan="1">0.18326 (15)</td>
<td rowspan="1" colspan="1">0.5730 (3)</td>
<td rowspan="1" colspan="1">0.0632 (11)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">N2</td>
<td rowspan="1" colspan="1">−0.5748 (4)</td>
<td rowspan="1" colspan="1">0.21841 (15)</td>
<td rowspan="1" colspan="1">0.6929 (3)</td>
<td rowspan="1" colspan="1">0.0551 (11)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">N3</td>
<td rowspan="1" colspan="1">0.3650 (4)</td>
<td rowspan="1" colspan="1">0.06156 (15)</td>
<td rowspan="1" colspan="1">0.8987 (4)</td>
<td rowspan="1" colspan="1">0.0570 (11)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">N4</td>
<td rowspan="1" colspan="1">0.4803 (5)</td>
<td rowspan="1" colspan="1">0.02109 (15)</td>
<td rowspan="1" colspan="1">0.7805 (4)</td>
<td rowspan="1" colspan="1">0.0659 (12)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O1</td>
<td rowspan="1" colspan="1">−0.1070 (3)</td>
<td rowspan="1" colspan="1">0.14430 (13)</td>
<td rowspan="1" colspan="1">0.7855 (3)</td>
<td rowspan="1" colspan="1">0.0654 (10)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O1W</td>
<td rowspan="1" colspan="1">0.5198 (5)</td>
<td rowspan="1" colspan="1">−0.06286 (16)</td>
<td rowspan="1" colspan="1">0.6451 (4)</td>
<td rowspan="1" colspan="1">0.1008 (14)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H1A</td>
<td rowspan="1" colspan="1">0.548 (7)</td>
<td rowspan="1" colspan="1">−0.0316 (14)</td>
<td rowspan="1" colspan="1">0.687 (4)</td>
<td rowspan="1" colspan="1">0.151*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H1B</td>
<td rowspan="1" colspan="1">0.455 (7)</td>
<td rowspan="1" colspan="1">−0.052 (2)</td>
<td rowspan="1" colspan="1">0.570 (3)</td>
<td rowspan="1" colspan="1">0.151*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O2W</td>
<td rowspan="1" colspan="1">0.2025 (6)</td>
<td rowspan="1" colspan="1">0.02126 (17)</td>
<td rowspan="1" colspan="1">0.3906 (5)</td>
<td rowspan="1" colspan="1">0.1258 (18)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H2A</td>
<td rowspan="1" colspan="1">0.308 (3)</td>
<td rowspan="1" colspan="1">0.028 (3)</td>
<td rowspan="1" colspan="1">0.425 (5)</td>
<td rowspan="1" colspan="1">0.189*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H2B</td>
<td rowspan="1" colspan="1">0.155 (7)</td>
<td rowspan="1" colspan="1">0.0522 (16)</td>
<td rowspan="1" colspan="1">0.366 (8)</td>
<td rowspan="1" colspan="1">0.189*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O3W</td>
<td rowspan="1" colspan="1">0.7904 (5)</td>
<td rowspan="1" colspan="1">0.08554 (17)</td>
<td rowspan="1" colspan="1">0.5440 (4)</td>
<td rowspan="1" colspan="1">0.0971 (13)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H3A</td>
<td rowspan="1" colspan="1">0.780 (8)</td>
<td rowspan="1" colspan="1">0.0512 (11)</td>
<td rowspan="1" colspan="1">0.559 (6)</td>
<td rowspan="1" colspan="1">0.146*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H3B</td>
<td rowspan="1" colspan="1">0.825 (8)</td>
<td rowspan="1" colspan="1">0.099 (3)</td>
<td rowspan="1" colspan="1">0.618 (3)</td>
<td rowspan="1" colspan="1">0.146*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O4W</td>
<td rowspan="1" colspan="1">0.2093 (7)</td>
<td rowspan="1" colspan="1">0.1308 (3)</td>
<td rowspan="1" colspan="1">0.2426 (5)</td>
<td rowspan="1" colspan="1">0.153 (2)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H4A</td>
<td rowspan="1" colspan="1">0.129 (7)</td>
<td rowspan="1" colspan="1">0.126 (4)</td>
<td rowspan="1" colspan="1">0.276 (8)</td>
<td rowspan="1" colspan="1">0.229*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H4B</td>
<td rowspan="1" colspan="1">0.289 (7)</td>
<td rowspan="1" colspan="1">0.109 (3)</td>
<td rowspan="1" colspan="1">0.289 (8)</td>
<td rowspan="1" colspan="1">0.229*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">O5W</td>
<td rowspan="1" colspan="1">0.5163 (4)</td>
<td rowspan="1" colspan="1">0.39697 (15)</td>
<td rowspan="1" colspan="1">0.9246 (3)</td>
<td rowspan="1" colspan="1">0.0828 (12)</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H5A</td>
<td rowspan="1" colspan="1">0.457 (6)</td>
<td rowspan="1" colspan="1">0.404 (3)</td>
<td rowspan="1" colspan="1">0.973 (5)</td>
<td rowspan="1" colspan="1">0.124*</td>
<td rowspan="1" colspan="1"></td>
</tr>
<tr><td rowspan="1" colspan="1">H5B</td>
<td rowspan="1" colspan="1">0.576 (6)</td>
<td rowspan="1" colspan="1">0.3710 (17)</td>
<td rowspan="1" colspan="1">0.968 (5)</td>
<td rowspan="1" colspan="1">0.124*</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="d1e1673"><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">C1</td>
<td rowspan="1" colspan="1">0.056 (3)</td>
<td rowspan="1" colspan="1">0.058 (4)</td>
<td rowspan="1" colspan="1">0.097 (4)</td>
<td rowspan="1" colspan="1">0.009 (3)</td>
<td rowspan="1" colspan="1">0.030 (3)</td>
<td rowspan="1" colspan="1">0.006 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C2</td>
<td rowspan="1" colspan="1">0.054 (3)</td>
<td rowspan="1" colspan="1">0.047 (3)</td>
<td rowspan="1" colspan="1">0.069 (3)</td>
<td rowspan="1" colspan="1">0.003 (2)</td>
<td rowspan="1" colspan="1">0.025 (3)</td>
<td rowspan="1" colspan="1">0.004 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C3</td>
<td rowspan="1" colspan="1">0.050 (3)</td>
<td rowspan="1" colspan="1">0.053 (3)</td>
<td rowspan="1" colspan="1">0.058 (3)</td>
<td rowspan="1" colspan="1">0.005 (2)</td>
<td rowspan="1" colspan="1">0.012 (3)</td>
<td rowspan="1" colspan="1">0.010 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C4</td>
<td rowspan="1" colspan="1">0.067 (3)</td>
<td rowspan="1" colspan="1">0.058 (4)</td>
<td rowspan="1" colspan="1">0.071 (4)</td>
<td rowspan="1" colspan="1">0.008 (3)</td>
<td rowspan="1" colspan="1">0.015 (3)</td>
<td rowspan="1" colspan="1">−0.003 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C5</td>
<td rowspan="1" colspan="1">0.066 (4)</td>
<td rowspan="1" colspan="1">0.078 (4)</td>
<td rowspan="1" colspan="1">0.082 (4)</td>
<td rowspan="1" colspan="1">−0.001 (3)</td>
<td rowspan="1" colspan="1">0.003 (3)</td>
<td rowspan="1" colspan="1">−0.004 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C6</td>
<td rowspan="1" colspan="1">0.048 (3)</td>
<td rowspan="1" colspan="1">0.082 (4)</td>
<td rowspan="1" colspan="1">0.097 (5)</td>
<td rowspan="1" colspan="1">−0.002 (3)</td>
<td rowspan="1" colspan="1">0.010 (3)</td>
<td rowspan="1" colspan="1">0.004 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C7</td>
<td rowspan="1" colspan="1">0.053 (3)</td>
<td rowspan="1" colspan="1">0.067 (4)</td>
<td rowspan="1" colspan="1">0.059 (3)</td>
<td rowspan="1" colspan="1">0.004 (3)</td>
<td rowspan="1" colspan="1">0.015 (3)</td>
<td rowspan="1" colspan="1">0.003 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C8</td>
<td rowspan="1" colspan="1">0.063 (3)</td>
<td rowspan="1" colspan="1">0.108 (5)</td>
<td rowspan="1" colspan="1">0.086 (4)</td>
<td rowspan="1" colspan="1">0.009 (3)</td>
<td rowspan="1" colspan="1">0.005 (3)</td>
<td rowspan="1" colspan="1">−0.006 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C9</td>
<td rowspan="1" colspan="1">0.050 (3)</td>
<td rowspan="1" colspan="1">0.050 (3)</td>
<td rowspan="1" colspan="1">0.055 (3)</td>
<td rowspan="1" colspan="1">−0.003 (2)</td>
<td rowspan="1" colspan="1">0.008 (2)</td>
<td rowspan="1" colspan="1">−0.001 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C10</td>
<td rowspan="1" colspan="1">0.045 (3)</td>
<td rowspan="1" colspan="1">0.084 (4)</td>
<td rowspan="1" colspan="1">0.071 (3)</td>
<td rowspan="1" colspan="1">0.004 (3)</td>
<td rowspan="1" colspan="1">0.008 (3)</td>
<td rowspan="1" colspan="1">0.012 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C11</td>
<td rowspan="1" colspan="1">0.065 (3)</td>
<td rowspan="1" colspan="1">0.076 (4)</td>
<td rowspan="1" colspan="1">0.084 (4)</td>
<td rowspan="1" colspan="1">0.022 (3)</td>
<td rowspan="1" colspan="1">0.026 (3)</td>
<td rowspan="1" colspan="1">0.007 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C12</td>
<td rowspan="1" colspan="1">0.082 (4)</td>
<td rowspan="1" colspan="1">0.062 (4)</td>
<td rowspan="1" colspan="1">0.086 (4)</td>
<td rowspan="1" colspan="1">0.015 (3)</td>
<td rowspan="1" colspan="1">0.032 (3)</td>
<td rowspan="1" colspan="1">0.002 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C13</td>
<td rowspan="1" colspan="1">0.064 (3)</td>
<td rowspan="1" colspan="1">0.057 (4)</td>
<td rowspan="1" colspan="1">0.070 (3)</td>
<td rowspan="1" colspan="1">−0.003 (3)</td>
<td rowspan="1" colspan="1">0.017 (3)</td>
<td rowspan="1" colspan="1">0.005 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C14</td>
<td rowspan="1" colspan="1">0.050 (3)</td>
<td rowspan="1" colspan="1">0.042 (3)</td>
<td rowspan="1" colspan="1">0.056 (3)</td>
<td rowspan="1" colspan="1">0.006 (2)</td>
<td rowspan="1" colspan="1">0.015 (2)</td>
<td rowspan="1" colspan="1">0.000 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C15</td>
<td rowspan="1" colspan="1">0.064 (3)</td>
<td rowspan="1" colspan="1">0.052 (4)</td>
<td rowspan="1" colspan="1">0.067 (3)</td>
<td rowspan="1" colspan="1">0.009 (3)</td>
<td rowspan="1" colspan="1">0.019 (3)</td>
<td rowspan="1" colspan="1">−0.004 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C16</td>
<td rowspan="1" colspan="1">0.085 (4)</td>
<td rowspan="1" colspan="1">0.096 (5)</td>
<td rowspan="1" colspan="1">0.100 (4)</td>
<td rowspan="1" colspan="1">0.011 (3)</td>
<td rowspan="1" colspan="1">0.030 (3)</td>
<td rowspan="1" colspan="1">−0.026 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C17</td>
<td rowspan="1" colspan="1">0.047 (3)</td>
<td rowspan="1" colspan="1">0.051 (3)</td>
<td rowspan="1" colspan="1">0.088 (4)</td>
<td rowspan="1" colspan="1">−0.001 (2)</td>
<td rowspan="1" colspan="1">0.013 (3)</td>
<td rowspan="1" colspan="1">0.002 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C18</td>
<td rowspan="1" colspan="1">0.042 (3)</td>
<td rowspan="1" colspan="1">0.062 (3)</td>
<td rowspan="1" colspan="1">0.068 (3)</td>
<td rowspan="1" colspan="1">0.004 (2)</td>
<td rowspan="1" colspan="1">0.015 (2)</td>
<td rowspan="1" colspan="1">−0.003 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C19</td>
<td rowspan="1" colspan="1">0.047 (3)</td>
<td rowspan="1" colspan="1">0.066 (4)</td>
<td rowspan="1" colspan="1">0.074 (3)</td>
<td rowspan="1" colspan="1">0.012 (2)</td>
<td rowspan="1" colspan="1">0.015 (3)</td>
<td rowspan="1" colspan="1">−0.008 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C20</td>
<td rowspan="1" colspan="1">0.059 (3)</td>
<td rowspan="1" colspan="1">0.043 (3)</td>
<td rowspan="1" colspan="1">0.059 (3)</td>
<td rowspan="1" colspan="1">0.002 (2)</td>
<td rowspan="1" colspan="1">0.014 (3)</td>
<td rowspan="1" colspan="1">0.005 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C21</td>
<td rowspan="1" colspan="1">0.044 (3)</td>
<td rowspan="1" colspan="1">0.062 (3)</td>
<td rowspan="1" colspan="1">0.078 (3)</td>
<td rowspan="1" colspan="1">0.006 (2)</td>
<td rowspan="1" colspan="1">0.010 (3)</td>
<td rowspan="1" colspan="1">0.000 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C22</td>
<td rowspan="1" colspan="1">0.048 (3)</td>
<td rowspan="1" colspan="1">0.064 (4)</td>
<td rowspan="1" colspan="1">0.078 (4)</td>
<td rowspan="1" colspan="1">0.010 (2)</td>
<td rowspan="1" colspan="1">0.023 (3)</td>
<td rowspan="1" colspan="1">0.012 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C23</td>
<td rowspan="1" colspan="1">0.052 (3)</td>
<td rowspan="1" colspan="1">0.067 (4)</td>
<td rowspan="1" colspan="1">0.080 (3)</td>
<td rowspan="1" colspan="1">0.015 (3)</td>
<td rowspan="1" colspan="1">0.023 (3)</td>
<td rowspan="1" colspan="1">0.015 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1</td>
<td rowspan="1" colspan="1">0.054 (2)</td>
<td rowspan="1" colspan="1">0.062 (3)</td>
<td rowspan="1" colspan="1">0.065 (3)</td>
<td rowspan="1" colspan="1">0.000 (2)</td>
<td rowspan="1" colspan="1">0.008 (2)</td>
<td rowspan="1" colspan="1">−0.012 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">N2</td>
<td rowspan="1" colspan="1">0.044 (2)</td>
<td rowspan="1" colspan="1">0.055 (3)</td>
<td rowspan="1" colspan="1">0.063 (3)</td>
<td rowspan="1" colspan="1">0.0036 (19)</td>
<td rowspan="1" colspan="1">0.012 (2)</td>
<td rowspan="1" colspan="1">−0.001 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">N3</td>
<td rowspan="1" colspan="1">0.046 (2)</td>
<td rowspan="1" colspan="1">0.063 (3)</td>
<td rowspan="1" colspan="1">0.061 (3)</td>
<td rowspan="1" colspan="1">0.0081 (19)</td>
<td rowspan="1" colspan="1">0.016 (2)</td>
<td rowspan="1" colspan="1">0.002 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">N4</td>
<td rowspan="1" colspan="1">0.059 (3)</td>
<td rowspan="1" colspan="1">0.065 (3)</td>
<td rowspan="1" colspan="1">0.070 (3)</td>
<td rowspan="1" colspan="1">0.001 (2)</td>
<td rowspan="1" colspan="1">0.017 (2)</td>
<td rowspan="1" colspan="1">−0.008 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">O1</td>
<td rowspan="1" colspan="1">0.057 (2)</td>
<td rowspan="1" colspan="1">0.070 (3)</td>
<td rowspan="1" colspan="1">0.066 (2)</td>
<td rowspan="1" colspan="1">0.0025 (17)</td>
<td rowspan="1" colspan="1">0.0161 (17)</td>
<td rowspan="1" colspan="1">−0.0130 (19)</td>
</tr>
<tr><td rowspan="1" colspan="1">O1W</td>
<td rowspan="1" colspan="1">0.073 (3)</td>
<td rowspan="1" colspan="1">0.117 (3)</td>
<td rowspan="1" colspan="1">0.113 (3)</td>
<td rowspan="1" colspan="1">0.002 (2)</td>
<td rowspan="1" colspan="1">0.031 (2)</td>
<td rowspan="1" colspan="1">−0.033 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">O2W</td>
<td rowspan="1" colspan="1">0.099 (3)</td>
<td rowspan="1" colspan="1">0.099 (4)</td>
<td rowspan="1" colspan="1">0.187 (5)</td>
<td rowspan="1" colspan="1">−0.008 (3)</td>
<td rowspan="1" colspan="1">0.057 (4)</td>
<td rowspan="1" colspan="1">−0.019 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">O3W</td>
<td rowspan="1" colspan="1">0.080 (3)</td>
<td rowspan="1" colspan="1">0.098 (3)</td>
<td rowspan="1" colspan="1">0.106 (3)</td>
<td rowspan="1" colspan="1">0.000 (3)</td>
<td rowspan="1" colspan="1">0.020 (2)</td>
<td rowspan="1" colspan="1">−0.023 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">O4W</td>
<td rowspan="1" colspan="1">0.135 (5)</td>
<td rowspan="1" colspan="1">0.180 (6)</td>
<td rowspan="1" colspan="1">0.129 (4)</td>
<td rowspan="1" colspan="1">−0.010 (4)</td>
<td rowspan="1" colspan="1">0.023 (4)</td>
<td rowspan="1" colspan="1">0.042 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">O5W</td>
<td rowspan="1" colspan="1">0.079 (3)</td>
<td rowspan="1" colspan="1">0.077 (3)</td>
<td rowspan="1" colspan="1">0.080 (3)</td>
<td rowspan="1" colspan="1">0.004 (2)</td>
<td rowspan="1" colspan="1">0.009 (2)</td>
<td rowspan="1" colspan="1">0.008 (2)</td>
</tr>
</table>
</table-wrap>
</sec>
<sec id="tablewrapgeomlong"><title>Geometric parameters (Å, °)</title>
<table-wrap position="anchor" id="d1e2260"><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">C1—C6</td>
<td rowspan="1" colspan="1">1.359 (7)</td>
<td rowspan="1" colspan="1">C16—H16B</td>
<td rowspan="1" colspan="1">0.9600</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—C2</td>
<td rowspan="1" colspan="1">1.385 (6)</td>
<td rowspan="1" colspan="1">C16—H16C</td>
<td rowspan="1" colspan="1">0.9600</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—H1</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C17—N2</td>
<td rowspan="1" colspan="1">1.460 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C2—N4</td>
<td rowspan="1" colspan="1">1.382 (6)</td>
<td rowspan="1" colspan="1">C17—C18</td>
<td rowspan="1" colspan="1">1.513 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">C2—C3</td>
<td rowspan="1" colspan="1">1.400 (6)</td>
<td rowspan="1" colspan="1">C17—H17A</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—C4</td>
<td rowspan="1" colspan="1">1.376 (6)</td>
<td rowspan="1" colspan="1">C17—H17B</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—N3</td>
<td rowspan="1" colspan="1">1.392 (5)</td>
<td rowspan="1" colspan="1">C18—C19</td>
<td rowspan="1" colspan="1">1.507 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C5</td>
<td rowspan="1" colspan="1">1.376 (6)</td>
<td rowspan="1" colspan="1">C18—H18A</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—H4</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C18—H18B</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—C6</td>
<td rowspan="1" colspan="1">1.388 (7)</td>
<td rowspan="1" colspan="1">C19—C20</td>
<td rowspan="1" colspan="1">1.501 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—H5</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C19—H19A</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C6—H6</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">C19—H19B</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—N4</td>
<td rowspan="1" colspan="1">1.306 (6)</td>
<td rowspan="1" colspan="1">C20—O1</td>
<td rowspan="1" colspan="1">1.216 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—N3</td>
<td rowspan="1" colspan="1">1.358 (6)</td>
<td rowspan="1" colspan="1">C20—C21</td>
<td rowspan="1" colspan="1">1.506 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—C8</td>
<td rowspan="1" colspan="1">1.496 (5)</td>
<td rowspan="1" colspan="1">C21—C22</td>
<td rowspan="1" colspan="1">1.513 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">C8—H8A</td>
<td rowspan="1" colspan="1">0.9600</td>
<td rowspan="1" colspan="1">C21—H21A</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C8—H8B</td>
<td rowspan="1" colspan="1">0.9600</td>
<td rowspan="1" colspan="1">C21—H21B</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C8—H8C</td>
<td rowspan="1" colspan="1">0.9600</td>
<td rowspan="1" colspan="1">C22—C23</td>
<td rowspan="1" colspan="1">1.507 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">C9—N1</td>
<td rowspan="1" colspan="1">1.386 (4)</td>
<td rowspan="1" colspan="1">C22—H22A</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C9—C10</td>
<td rowspan="1" colspan="1">1.390 (3)</td>
<td rowspan="1" colspan="1">C22—H22B</td>
<td rowspan="1" colspan="1">0.9700</td>
</tr>
<tr><td rowspan="1" colspan="1">C9—C14</td>
<td rowspan="1" colspan="1">1.390 (3)</td>
<td rowspan="1" colspan="1">C23—N3</td>
<td rowspan="1" colspan="1">1.461 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C10—C11</td>
<td rowspan="1" colspan="1">1.390 (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">C10—H10</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">C11—C12</td>
<td rowspan="1" colspan="1">1.390 (3)</td>
<td rowspan="1" colspan="1">O1W—H1A</td>
<td rowspan="1" colspan="1">0.93 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C11—H11</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">O1W—H1B</td>
<td rowspan="1" colspan="1">0.92 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—C13</td>
<td rowspan="1" colspan="1">1.390 (3)</td>
<td rowspan="1" colspan="1">O2W—H2A</td>
<td rowspan="1" colspan="1">0.90 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—H12</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">O2W—H2B</td>
<td rowspan="1" colspan="1">0.90 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C13—C14</td>
<td rowspan="1" colspan="1">1.390 (3)</td>
<td rowspan="1" colspan="1">O3W—H3A</td>
<td rowspan="1" colspan="1">0.91 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C13—H13</td>
<td rowspan="1" colspan="1">0.9300</td>
<td rowspan="1" colspan="1">O3W—H3B</td>
<td rowspan="1" colspan="1">0.88 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C14—N2</td>
<td rowspan="1" colspan="1">1.352 (4)</td>
<td rowspan="1" colspan="1">O4W—H4A</td>
<td rowspan="1" colspan="1">0.92 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C15—N1</td>
<td rowspan="1" colspan="1">1.307 (6)</td>
<td rowspan="1" colspan="1">O4W—H4B</td>
<td rowspan="1" colspan="1">0.92 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">C15—N2</td>
<td rowspan="1" colspan="1">1.348 (6)</td>
<td rowspan="1" colspan="1">O5W—H5A</td>
<td rowspan="1" colspan="1">0.90 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">C15—C16</td>
<td rowspan="1" colspan="1">1.496 (7)</td>
<td rowspan="1" colspan="1">O5W—H5B</td>
<td rowspan="1" colspan="1">0.90 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C16—H16A</td>
<td rowspan="1" colspan="1">0.9600</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">C6—C1—C2</td>
<td rowspan="1" colspan="1">118.6 (5)</td>
<td rowspan="1" colspan="1">H16B—C16—H16C</td>
<td rowspan="1" colspan="1">109.5</td>
</tr>
<tr><td rowspan="1" colspan="1">C6—C1—H1</td>
<td rowspan="1" colspan="1">120.7</td>
<td rowspan="1" colspan="1">N2—C17—C18</td>
<td rowspan="1" colspan="1">111.8 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C2—C1—H1</td>
<td rowspan="1" colspan="1">120.7</td>
<td rowspan="1" colspan="1">N2—C17—H17A</td>
<td rowspan="1" colspan="1">109.3</td>
</tr>
<tr><td rowspan="1" colspan="1">N4—C2—C1</td>
<td rowspan="1" colspan="1">132.0 (5)</td>
<td rowspan="1" colspan="1">C18—C17—H17A</td>
<td rowspan="1" colspan="1">109.3</td>
</tr>
<tr><td rowspan="1" colspan="1">N4—C2—C3</td>
<td rowspan="1" colspan="1">109.0 (4)</td>
<td rowspan="1" colspan="1">N2—C17—H17B</td>
<td rowspan="1" colspan="1">109.3</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—C2—C3</td>
<td rowspan="1" colspan="1">119.0 (5)</td>
<td rowspan="1" colspan="1">C18—C17—H17B</td>
<td rowspan="1" colspan="1">109.3</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C3—N3</td>
<td rowspan="1" colspan="1">131.9 (5)</td>
<td rowspan="1" colspan="1">H17A—C17—H17B</td>
<td rowspan="1" colspan="1">107.9</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C3—C2</td>
<td rowspan="1" colspan="1">122.7 (4)</td>
<td rowspan="1" colspan="1">C19—C18—C17</td>
<td rowspan="1" colspan="1">112.6 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">N3—C3—C2</td>
<td rowspan="1" colspan="1">105.4 (4)</td>
<td rowspan="1" colspan="1">C19—C18—H18A</td>
<td rowspan="1" colspan="1">109.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—C4—C5</td>
<td rowspan="1" colspan="1">116.6 (5)</td>
<td rowspan="1" colspan="1">C17—C18—H18A</td>
<td rowspan="1" colspan="1">109.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—C4—H4</td>
<td rowspan="1" colspan="1">121.7</td>
<td rowspan="1" colspan="1">C19—C18—H18B</td>
<td rowspan="1" colspan="1">109.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—C4—H4</td>
<td rowspan="1" colspan="1">121.7</td>
<td rowspan="1" colspan="1">C17—C18—H18B</td>
<td rowspan="1" colspan="1">109.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C5—C6</td>
<td rowspan="1" colspan="1">121.4 (5)</td>
<td rowspan="1" colspan="1">H18A—C18—H18B</td>
<td rowspan="1" colspan="1">107.8</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C5—H5</td>
<td rowspan="1" colspan="1">119.3</td>
<td rowspan="1" colspan="1">C20—C19—C18</td>
<td rowspan="1" colspan="1">115.9 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C6—C5—H5</td>
<td rowspan="1" colspan="1">119.3</td>
<td rowspan="1" colspan="1">C20—C19—H19A</td>
<td rowspan="1" colspan="1">108.3</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—C6—C5</td>
<td rowspan="1" colspan="1">121.6 (5)</td>
<td rowspan="1" colspan="1">C18—C19—H19A</td>
<td rowspan="1" colspan="1">108.3</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—C6—H6</td>
<td rowspan="1" colspan="1">119.2</td>
<td rowspan="1" colspan="1">C20—C19—H19B</td>
<td rowspan="1" colspan="1">108.3</td>
</tr>
<tr><td rowspan="1" colspan="1">C5—C6—H6</td>
<td rowspan="1" colspan="1">119.2</td>
<td rowspan="1" colspan="1">C18—C19—H19B</td>
<td rowspan="1" colspan="1">108.3</td>
</tr>
<tr><td rowspan="1" colspan="1">N4—C7—N3</td>
<td rowspan="1" colspan="1">112.7 (4)</td>
<td rowspan="1" colspan="1">H19A—C19—H19B</td>
<td rowspan="1" colspan="1">107.4</td>
</tr>
<tr><td rowspan="1" colspan="1">N4—C7—C8</td>
<td rowspan="1" colspan="1">125.0 (4)</td>
<td rowspan="1" colspan="1">O1—C20—C19</td>
<td rowspan="1" colspan="1">123.2 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">N3—C7—C8</td>
<td rowspan="1" colspan="1">122.3 (4)</td>
<td rowspan="1" colspan="1">O1—C20—C21</td>
<td rowspan="1" colspan="1">121.8 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—C8—H8A</td>
<td rowspan="1" colspan="1">109.5</td>
<td rowspan="1" colspan="1">C19—C20—C21</td>
<td rowspan="1" colspan="1">115.0 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—C8—H8B</td>
<td rowspan="1" colspan="1">109.5</td>
<td rowspan="1" colspan="1">C20—C21—C22</td>
<td rowspan="1" colspan="1">117.0 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">H8A—C8—H8B</td>
<td rowspan="1" colspan="1">109.5</td>
<td rowspan="1" colspan="1">C20—C21—H21A</td>
<td rowspan="1" colspan="1">108.1</td>
</tr>
<tr><td rowspan="1" colspan="1">C7—C8—H8C</td>
<td rowspan="1" colspan="1">109.5</td>
<td rowspan="1" colspan="1">C22—C21—H21A</td>
<td rowspan="1" colspan="1">108.1</td>
</tr>
<tr><td rowspan="1" colspan="1">H8A—C8—H8C</td>
<td rowspan="1" colspan="1">109.5</td>
<td rowspan="1" colspan="1">C20—C21—H21B</td>
<td rowspan="1" colspan="1">108.1</td>
</tr>
<tr><td rowspan="1" colspan="1">H8B—C8—H8C</td>
<td rowspan="1" colspan="1">109.5</td>
<td rowspan="1" colspan="1">C22—C21—H21B</td>
<td rowspan="1" colspan="1">108.1</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C9—C10</td>
<td rowspan="1" colspan="1">131.51 (17)</td>
<td rowspan="1" colspan="1">H21A—C21—H21B</td>
<td rowspan="1" colspan="1">107.3</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C9—C14</td>
<td rowspan="1" colspan="1">108.49 (18)</td>
<td rowspan="1" colspan="1">C23—C22—C21</td>
<td rowspan="1" colspan="1">113.7 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C10—C9—C14</td>
<td rowspan="1" colspan="1">119.99 (18)</td>
<td rowspan="1" colspan="1">C23—C22—H22A</td>
<td rowspan="1" colspan="1">108.8</td>
</tr>
<tr><td rowspan="1" colspan="1">C11—C10—C9</td>
<td rowspan="1" colspan="1">120.00 (18)</td>
<td rowspan="1" colspan="1">C21—C22—H22A</td>
<td rowspan="1" colspan="1">108.8</td>
</tr>
<tr><td rowspan="1" colspan="1">C11—C10—H10</td>
<td rowspan="1" colspan="1">120.0</td>
<td rowspan="1" colspan="1">C23—C22—H22B</td>
<td rowspan="1" colspan="1">108.8</td>
</tr>
<tr><td rowspan="1" colspan="1">C9—C10—H10</td>
<td rowspan="1" colspan="1">120.0</td>
<td rowspan="1" colspan="1">C21—C22—H22B</td>
<td rowspan="1" colspan="1">108.8</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—C11—C10</td>
<td rowspan="1" colspan="1">120.00 (18)</td>
<td rowspan="1" colspan="1">H22A—C22—H22B</td>
<td rowspan="1" colspan="1">107.7</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—C11—H11</td>
<td rowspan="1" colspan="1">120.0</td>
<td rowspan="1" colspan="1">N3—C23—C22</td>
<td rowspan="1" colspan="1">111.1 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C10—C11—H11</td>
<td rowspan="1" colspan="1">120.0</td>
<td rowspan="1" colspan="1">N3—C23—H23A</td>
<td rowspan="1" colspan="1">109.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C13—C12—C11</td>
<td rowspan="1" colspan="1">119.99 (18)</td>
<td rowspan="1" colspan="1">C22—C23—H23A</td>
<td rowspan="1" colspan="1">109.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C13—C12—H12</td>
<td rowspan="1" colspan="1">120.0</td>
<td rowspan="1" colspan="1">N3—C23—H23B</td>
<td rowspan="1" colspan="1">109.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C11—C12—H12</td>
<td rowspan="1" colspan="1">120.0</td>
<td rowspan="1" colspan="1">C22—C23—H23B</td>
<td rowspan="1" colspan="1">109.4</td>
</tr>
<tr><td rowspan="1" colspan="1">C14—C13—C12</td>
<td rowspan="1" colspan="1">120.00 (18)</td>
<td rowspan="1" colspan="1">H23A—C23—H23B</td>
<td rowspan="1" colspan="1">108.0</td>
</tr>
<tr><td rowspan="1" colspan="1">C14—C13—H13</td>
<td rowspan="1" colspan="1">120.0</td>
<td rowspan="1" colspan="1">C15—N1—C9</td>
<td rowspan="1" colspan="1">104.4 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—C13—H13</td>
<td rowspan="1" colspan="1">120.0</td>
<td rowspan="1" colspan="1">C15—N2—C14</td>
<td rowspan="1" colspan="1">105.6 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—C14—C13</td>
<td rowspan="1" colspan="1">132.77 (18)</td>
<td rowspan="1" colspan="1">C15—N2—C17</td>
<td rowspan="1" colspan="1">127.5 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—C14—C9</td>
<td rowspan="1" colspan="1">107.23 (18)</td>
<td rowspan="1" colspan="1">C14—N2—C17</td>
<td rowspan="1" colspan="1">126.8 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C13—C14—C9</td>
<td rowspan="1" colspan="1">120.01 (18)</td>
<td rowspan="1" colspan="1">C7—N3—C3</td>
<td rowspan="1" colspan="1">106.6 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C15—N2</td>
<td rowspan="1" colspan="1">114.3 (4)</td>
<td rowspan="1" colspan="1">C7—N3—C23</td>
<td rowspan="1" colspan="1">128.3 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C15—C16</td>
<td rowspan="1" colspan="1">123.4 (5)</td>
<td rowspan="1" colspan="1">C3—N3—C23</td>
<td rowspan="1" colspan="1">124.4 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—C15—C16</td>
<td rowspan="1" colspan="1">122.3 (5)</td>
<td rowspan="1" colspan="1">C7—N4—C2</td>
<td rowspan="1" colspan="1">106.3 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C15—C16—H16A</td>
<td rowspan="1" colspan="1">109.5</td>
<td rowspan="1" colspan="1">H1A—O1W—H1B</td>
<td rowspan="1" colspan="1">102 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C15—C16—H16B</td>
<td rowspan="1" colspan="1">109.5</td>
<td rowspan="1" colspan="1">H2A—O2W—H2B</td>
<td rowspan="1" colspan="1">106 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">H16A—C16—H16B</td>
<td rowspan="1" colspan="1">109.5</td>
<td rowspan="1" colspan="1">H3A—O3W—H3B</td>
<td rowspan="1" colspan="1">103 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C15—C16—H16C</td>
<td rowspan="1" colspan="1">109.5</td>
<td rowspan="1" colspan="1">H4A—O4W—H4B</td>
<td rowspan="1" colspan="1">102 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">H16A—C16—H16C</td>
<td rowspan="1" colspan="1">109.5</td>
<td rowspan="1" colspan="1">H5A—O5W—H5B</td>
<td rowspan="1" colspan="1">99 (6)</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">C6—C1—C2—N4</td>
<td rowspan="1" colspan="1">−179.8 (5)</td>
<td rowspan="1" colspan="1">C21—C22—C23—N3</td>
<td rowspan="1" colspan="1">−175.9 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C6—C1—C2—C3</td>
<td rowspan="1" colspan="1">−0.1 (7)</td>
<td rowspan="1" colspan="1">N2—C15—N1—C9</td>
<td rowspan="1" colspan="1">−0.7 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">N4—C2—C3—C4</td>
<td rowspan="1" colspan="1">−179.8 (4)</td>
<td rowspan="1" colspan="1">C16—C15—N1—C9</td>
<td rowspan="1" colspan="1">179.7 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—C2—C3—C4</td>
<td rowspan="1" colspan="1">0.5 (7)</td>
<td rowspan="1" colspan="1">C10—C9—N1—C15</td>
<td rowspan="1" colspan="1">−178.9 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">N4—C2—C3—N3</td>
<td rowspan="1" colspan="1">−0.7 (5)</td>
<td rowspan="1" colspan="1">C14—C9—N1—C15</td>
<td rowspan="1" colspan="1">0.2 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C1—C2—C3—N3</td>
<td rowspan="1" colspan="1">179.5 (4)</td>
<td rowspan="1" colspan="1">N1—C15—N2—C14</td>
<td rowspan="1" colspan="1">0.8 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">N3—C3—C4—C5</td>
<td rowspan="1" colspan="1">−179.4 (5)</td>
<td rowspan="1" colspan="1">C16—C15—N2—C14</td>
<td rowspan="1" colspan="1">−179.6 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C2—C3—C4—C5</td>
<td rowspan="1" colspan="1">−0.6 (7)</td>
<td rowspan="1" colspan="1">N1—C15—N2—C17</td>
<td rowspan="1" colspan="1">177.5 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C3—C4—C5—C6</td>
<td rowspan="1" colspan="1">0.4 (8)</td>
<td rowspan="1" colspan="1">C16—C15—N2—C17</td>
<td rowspan="1" colspan="1">−2.9 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">C2—C1—C6—C5</td>
<td rowspan="1" colspan="1">−0.1 (8)</td>
<td rowspan="1" colspan="1">C13—C14—N2—C15</td>
<td rowspan="1" colspan="1">178.8 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1">C4—C5—C6—C1</td>
<td rowspan="1" colspan="1">−0.1 (9)</td>
<td rowspan="1" colspan="1">C9—C14—N2—C15</td>
<td rowspan="1" colspan="1">−0.6 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C9—C10—C11</td>
<td rowspan="1" colspan="1">179.1 (2)</td>
<td rowspan="1" colspan="1">C13—C14—N2—C17</td>
<td rowspan="1" colspan="1">2.1 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C14—C9—C10—C11</td>
<td rowspan="1" colspan="1">0.0</td>
<td rowspan="1" colspan="1">C9—C14—N2—C17</td>
<td rowspan="1" colspan="1">−177.3 (3)</td>
</tr>
<tr><td rowspan="1" colspan="1">C9—C10—C11—C12</td>
<td rowspan="1" colspan="1">0.0</td>
<td rowspan="1" colspan="1">C18—C17—N2—C15</td>
<td rowspan="1" colspan="1">−85.2 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">C10—C11—C12—C13</td>
<td rowspan="1" colspan="1">0.0</td>
<td rowspan="1" colspan="1">C18—C17—N2—C14</td>
<td rowspan="1" colspan="1">90.8 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C11—C12—C13—C14</td>
<td rowspan="1" colspan="1">0.0</td>
<td rowspan="1" colspan="1">N4—C7—N3—C3</td>
<td rowspan="1" colspan="1">1.7 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—C13—C14—N2</td>
<td rowspan="1" colspan="1">−179.4 (2)</td>
<td rowspan="1" colspan="1">C8—C7—N3—C3</td>
<td rowspan="1" colspan="1">−179.4 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C12—C13—C14—C9</td>
<td rowspan="1" colspan="1">0.0</td>
<td rowspan="1" colspan="1">N4—C7—N3—C23</td>
<td rowspan="1" colspan="1">172.2 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C9—C14—N2</td>
<td rowspan="1" colspan="1">0.3 (2)</td>
<td rowspan="1" colspan="1">C8—C7—N3—C23</td>
<td rowspan="1" colspan="1">−8.9 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">C10—C9—C14—N2</td>
<td rowspan="1" colspan="1">179.52 (18)</td>
<td rowspan="1" colspan="1">C4—C3—N3—C7</td>
<td rowspan="1" colspan="1">178.4 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">N1—C9—C14—C13</td>
<td rowspan="1" colspan="1">−179.26 (19)</td>
<td rowspan="1" colspan="1">C2—C3—N3—C7</td>
<td rowspan="1" colspan="1">−0.5 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C10—C9—C14—C13</td>
<td rowspan="1" colspan="1">0.0</td>
<td rowspan="1" colspan="1">C4—C3—N3—C23</td>
<td rowspan="1" colspan="1">7.4 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">N2—C17—C18—C19</td>
<td rowspan="1" colspan="1">179.3 (4)</td>
<td rowspan="1" colspan="1">C2—C3—N3—C23</td>
<td rowspan="1" colspan="1">−171.5 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C17—C18—C19—C20</td>
<td rowspan="1" colspan="1">−76.8 (5)</td>
<td rowspan="1" colspan="1">C22—C23—N3—C7</td>
<td rowspan="1" colspan="1">−88.9 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">C18—C19—C20—O1</td>
<td rowspan="1" colspan="1">−0.8 (7)</td>
<td rowspan="1" colspan="1">C22—C23—N3—C3</td>
<td rowspan="1" colspan="1">80.1 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C18—C19—C20—C21</td>
<td rowspan="1" colspan="1">−179.7 (4)</td>
<td rowspan="1" colspan="1">N3—C7—N4—C2</td>
<td rowspan="1" colspan="1">−2.1 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">O1—C20—C21—C22</td>
<td rowspan="1" colspan="1">−5.5 (7)</td>
<td rowspan="1" colspan="1">C8—C7—N4—C2</td>
<td rowspan="1" colspan="1">179.0 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1">C19—C20—C21—C22</td>
<td rowspan="1" colspan="1">173.4 (4)</td>
<td rowspan="1" colspan="1">C1—C2—N4—C7</td>
<td rowspan="1" colspan="1">−178.6 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">C20—C21—C22—C23</td>
<td rowspan="1" colspan="1">−77.5 (5)</td>
<td rowspan="1" colspan="1">C3—C2—N4—C7</td>
<td rowspan="1" colspan="1">1.7 (5)</td>
</tr>
</table>
</table-wrap>
</sec>
<sec id="tablewraphbondslong"><title>Hydrogen-bond geometry (Å, °)</title>
<table-wrap position="anchor" id="d1e3398"><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">O1W—H1A···N4</td>
<td rowspan="1" colspan="1">0.93 (2)</td>
<td rowspan="1" colspan="1">1.95 (4)</td>
<td rowspan="1" colspan="1">2.758 (6)</td>
<td rowspan="1" colspan="1">144 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">O1W—H1B···O3W<sup>i</sup>
</td>
<td rowspan="1" colspan="1">0.92 (4)</td>
<td rowspan="1" colspan="1">2.31 (5)</td>
<td rowspan="1" colspan="1">2.954 (5)</td>
<td rowspan="1" colspan="1">127 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1">O2W—H2B···O4W</td>
<td rowspan="1" colspan="1">0.90 (5)</td>
<td rowspan="1" colspan="1">2.61 (6)</td>
<td rowspan="1" colspan="1">3.308 (7)</td>
<td rowspan="1" colspan="1">135 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">O2W—H2B···O5W<sup>ii</sup>
</td>
<td rowspan="1" colspan="1">0.90 (5)</td>
<td rowspan="1" colspan="1">2.05 (7)</td>
<td rowspan="1" colspan="1">2.770 (6)</td>
<td rowspan="1" colspan="1">136 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">O3W—H3B···O1<sup>iii</sup>
</td>
<td rowspan="1" colspan="1">0.88 (5)</td>
<td rowspan="1" colspan="1">2.18 (5)</td>
<td rowspan="1" colspan="1">3.054 (6)</td>
<td rowspan="1" colspan="1">171 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">O4W—H4B···O1W<sup>i</sup>
</td>
<td rowspan="1" colspan="1">0.92 (8)</td>
<td rowspan="1" colspan="1">2.00 (7)</td>
<td rowspan="1" colspan="1">2.900 (7)</td>
<td rowspan="1" colspan="1">166 (8)</td>
</tr>
<tr><td rowspan="1" colspan="1">O4W—H4A···O5W<sup>ii</sup>
</td>
<td rowspan="1" colspan="1">0.92 (7)</td>
<td rowspan="1" colspan="1">2.33 (4)</td>
<td rowspan="1" colspan="1">3.200 (7)</td>
<td rowspan="1" colspan="1">157 (7)</td>
</tr>
<tr><td rowspan="1" colspan="1">O5W—H5B···N1<sup>iv</sup>
</td>
<td rowspan="1" colspan="1">0.90 (5)</td>
<td rowspan="1" colspan="1">1.93 (5)</td>
<td rowspan="1" colspan="1">2.822 (5)</td>
<td rowspan="1" colspan="1">175 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">O5W—H5A···O3W<sup>v</sup>
</td>
<td rowspan="1" colspan="1">0.90 (6)</td>
<td rowspan="1" colspan="1">1.92 (6)</td>
<td rowspan="1" colspan="1">2.811 (6)</td>
<td rowspan="1" colspan="1">167 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">O3W—H3A···O2W<sup>i</sup>
</td>
<td rowspan="1" colspan="1">0.91 (2)</td>
<td rowspan="1" colspan="1">1.94 (2)</td>
<td rowspan="1" colspan="1">2.840 (7)</td>
<td rowspan="1" colspan="1">170 (6)</td>
</tr>
<tr><td rowspan="1" colspan="1">O2W—H2A···O1W<sup>i</sup>
</td>
<td rowspan="1" colspan="1">0.90 (2)</td>
<td rowspan="1" colspan="1">2.14 (5)</td>
<td rowspan="1" colspan="1">2.823 (6)</td>
<td rowspan="1" colspan="1">132 (5)</td>
</tr>
</table>
</table-wrap>
<p>Symmetry codes: (i) −<italic>x</italic>
+1, −<italic>y</italic>
, −<italic>z</italic>
+1; (ii) <italic>x</italic>
−1/2, −<italic>y</italic>
+1/2, <italic>z</italic>
−1/2; (iii) <italic>x</italic>
+1, <italic>y</italic>
, <italic>z</italic>
; (iv) <italic>x</italic>
+3/2, −<italic>y</italic>
+1/2, <italic>z</italic>
+1/2; (v) <italic>x</italic>
−1/2, −<italic>y</italic>
+1/2, <italic>z</italic>
+1/2.</p>
</sec>
</app>
</app-group>
<ref-list><title>References</title>
<ref id="bb1"><mixed-citation publication-type="other">Bruker (1997). <italic>SMART</italic>
 Version 5.622. Bruker AXS Inc., Madison, Wisconsin, USA.</mixed-citation>
</ref>
<ref id="bb2"><mixed-citation publication-type="other">Bruker (1999). <italic>SAINT</italic>
 Version 6.02. Bruker AXS Inc., Madison, Wisconsin, USA.</mixed-citation>
</ref>
<ref id="bb3"><mixed-citation publication-type="other">Hay, R. W., Clifford, T. & Lightfoot, P. (1998). <italic>Polyhedron</italic>
, <bold>17</bold>
, 3575–3581.</mixed-citation>
</ref>
<ref id="bb4"><mixed-citation publication-type="other">Sheldrick, G. M. (1990). <italic>SHELXTL-Plus</italic>
 Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.</mixed-citation>
</ref>
<ref id="bb5"><mixed-citation publication-type="other">Sheldrick, G. M. (1996). <italic>SADABS</italic>
 University of Göttingen, Germany.</mixed-citation>
</ref>
<ref id="bb6"><mixed-citation publication-type="other">Sheldrick, G. M. (1997). <italic>SHELXS97</italic>
 and <italic>SHELXL97</italic>
 University of Göttingen, Germany.</mixed-citation>
</ref>
</ref-list>
</back>
<floats-group><table-wrap id="table1" position="float"><label>Table 1</label>
<caption><title>Hydrogen-bond geometry (Å, °)</title>
</caption>
<table frame="hsides" rules="groups"><thead valign="bottom"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">H⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H⋯<italic>A</italic>
</th>
</tr>
</thead>
<tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1<italic>W</italic>
—H1<italic>A</italic>
⋯N4</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.93 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">1.95 (4)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.758 (6)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">144 (5)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O1<italic>W</italic>
—H1<italic>B</italic>
⋯O3<italic>W</italic>
<sup>i</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.92 (4)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.31 (5)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.954 (5)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">127 (5)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O2<italic>W</italic>
—H2<italic>B</italic>
⋯O4<italic>W</italic>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.90 (5)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.61 (6)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">3.308 (7)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">135 (7)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O2<italic>W</italic>
—H2<italic>B</italic>
⋯O5<italic>W</italic>
<sup>ii</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.90 (5)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.05 (7)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.770 (6)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">136 (8)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O3<italic>W</italic>
—H3<italic>B</italic>
⋯O1<sup>iii</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.88 (5)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.18 (5)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">3.054 (6)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">171 (7)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O4<italic>W</italic>
—H4<italic>B</italic>
⋯O1<italic>W</italic>
<sup>i</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.92 (8)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.00 (7)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.900 (7)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">166 (8)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O4<italic>W</italic>
—H4<italic>A</italic>
⋯O5<italic>W</italic>
<sup>ii</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.92 (7)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.33 (4)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">3.200 (7)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">157 (7)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O5<italic>W</italic>
—H5<italic>B</italic>
⋯N1<sup>iv</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.90 (5)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">1.93 (5)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.822 (5)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">175 (6)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O5<italic>W</italic>
—H5<italic>A</italic>
⋯O3<italic>W</italic>
<sup>v</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.90 (6)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">1.92 (6)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.811 (6)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">167 (6)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O3<italic>W</italic>
—H3<italic>A</italic>
⋯O2<italic>W</italic>
<sup>i</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.91 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">1.94 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.840 (7)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">170 (6)</td>
</tr>
<tr><td style="" rowspan="1" colspan="1" align="left" valign="top">O2<italic>W</italic>
—H2<italic>A</italic>
⋯O1<italic>W</italic>
<sup>i</sup>
</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">0.90 (2)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.14 (5)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">2.823 (6)</td>
<td style="" rowspan="1" colspan="1" align="left" valign="top">132 (5)</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-64-0o143-efi2.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (ii) <inline-formula><inline-graphic xlink:href="e-64-0o143-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (iii) <inline-formula><inline-graphic xlink:href="e-64-0o143-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (iv) <inline-formula><inline-graphic xlink:href="e-64-0o143-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (v) <inline-formula><inline-graphic xlink:href="e-64-0o143-efi6.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
.</p>
</table-wrap-foot>
</table-wrap>
</floats-group>
</pmc>
</record>

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{{Explor lien
   |wiki=    Sante
   |area=    MersV1
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   |étape=   Corpus
   |type=    RBID
   |clé=     PMC:2915212
   |texte=   1,1′-(4-Oxoheptane-1,7-diyl)bis(2-methyl-1H-benzimidazole) pentahydrate
}}

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1,1′-(4-Oxoheptane-1,7-di­yl)bis­(2-methyl-1H-benzimidazole) penta­hydrate

1,1′-(4-Oxoheptane-1,7-di­yl)bis­(2-methyl-1H-benzimidazole) penta­hydrate

Source :

Abstract

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1,1′-(4-Oxoheptane-1,7-diyl)bis(2-methyl-1H-benzimidazole) pentahydrate

1,1′-(4-Oxoheptane-1,7-diyl)bis(2-methyl-1H-benzimidazole) pentahydrate