/download/cfb4ac72-8c0f-42b9-ad59-69d8008edb97/at2683.html
HTML | 340 lines | 321 code | 9 blank | 10 comment | 0 complexity | b9890f0d24592aa76e778d18f8759b3e MD5 | raw file
- <!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN"
- "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd"><html>
- <head>
- <title>(IUCr) Crystallography Journals Online - supplementary material</title>
- <meta name="copyright" content="© International Union of Crystallography 2008" />
- <style type="text/css">
-
- <!--/* <![CDATA[ */
- a {color:#000066; text-decoration: none;}
- a:hover {color:#000000; text-decoration: underline;}
- .bluetable {border: 2px solid #99ccff;}
- .openurllink {position: absolute; right: 1.0em;}
- h1, h2, h3 {margin-top: 0em; margin-bottom: 0.5em;padding: 0em;}
- /* ]]> */-->
- </style>
- <script language="JavaScript" src="http://journals.iucr.org/javascript/scripts.js" type="text/javascript" ></script><script src="http://www.google-analytics.com/urchin.js" type="text/javascript"></script><script type="text/javascript">
- _uacct = "UA-187984-3";
- urchinTracker();
- </script><link href="../../../../../styles/publcif.css" rel="stylesheet" type="text/css" /></head>
- <body bgcolor="#FFFFFF" text="#000000" >
- <a name="top"></a><h1 class="suptitle">supplementary materials</h1><br /><div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0" /></a><a href="./at2683.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2683sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2683sup1&Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2683Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2683sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2683checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=chlorobenzylidene%20or%20trimethoxybenzohydrazide&from=at2683" ><img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0" /></a> <a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0" /></a></div><p class="scheme"><img src="./at2683contents.gif" alt="at2683 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o2459 [ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808039044">doi:10.1107/S1600536808039044</a></font> ]</p></div>
- <h3>(<span class="it"><i>E</i></span>)-<span class="it"><i>N</i></span>'-(4-Chlorobenzylidene)-3,4,5-trimethoxybenzohydrazide</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Wang,%20Y.-M.">Y.-M. Wang</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Zhao,%20Z.-D.">Z.-D. Zhao</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Chen,%20Y.-X.">Y.-X. Chen</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Bi,%20L.-W.">L.-W. Bi</a></h3>
- <div class="abstract">
- <a name="abstract"></a>
- <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>The title compound, C<span class="inf"><sub>17</sub></span>H<span class="inf"><sub>17</sub></span>ClN<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>4</sub></span>, was synthesized from 3,4,5-trimethoxybenzohydrazide and 4-chlorobenzaldehyde. In the crystal structure, packing is stabilized by intramolecular C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O and intermolecular N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O and C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O hydrogen-bonding interactions.</p></div>
- <!-- endabstractdiv -->
- <div class="contentslist">
- <ul>
- <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
- <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
- <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
- <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
- <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
- <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
- <li><a title="(I)" href="#chemicalname1">(<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)-3,4,5-trimethoxybenzohydrazide </a><ul>
- <li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
- <li><a title="Data collection" href="#datacollection1">Data collection</a></li>
- <li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
- <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
- <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
- <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
- <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
- <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
- <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
- </ul></li>
- <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
- <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
- </ul>
- </div>
- <!-- endcontentslistdiv -->
- <div class="comment">
- <a name="comment"></a>
- <div class="heading2">
- Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>3,4,5-Trimethoxybenzohydrazide and their deviatives show moderate fungicidal and
- anti-bacterial activities (Gardner <i>et al.</i>, 1991). The
- antibacterial
- activity of formylhydrazines and formylhydrazones has been reported by Labouta
- <i>et al.</i> (1989). Many derivatives of formylhydrazines have
- interesting
- biological properties. So we synthesized several derivatives of
- 3,4,5-trimethoxybenzohydrazide. In our previous paper we have reported the
- crystal structure of
- (<i>E</i>)—<i>N</i>'-(2-hydroxybenzylidene)-3,4,5-trimethoxybenzohydrazide
- (Wang <i>et al.</i>, 2008). Now we synthesized the title compound (I)
- and
- report here its crystal structure.</p><p>The molecular structure of (I) is shown in Fig. 1. All bond lengths and angles
- in (I) are normal (Allen <i>et al.</i>, 1987). In the crystal
- structure, there
- exist intramolecular C—H···O, and intermolecular N—H···O and C—H···O
- hydrogen bonding interactions (Table 1, Fig. 2).</p>
- </div>
- <!-- endcommentdiv -->
- <div class="relatedliterature">
- <a name="relatedliterature"></a>
- <div class="heading2">
- Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>For related literature, see: Yang <i>et al.</i> (1996); Nawar <i>et
- al.</i>
- (2000); Gardner <i>et al.</i> (1991); Labouta <i>et al.</i>
- (1989); Wang <i>et
- al.</i> (2008); Allen <i>et al.</i> (1987). <b>It would be much
- more useful to
- readers if the "Related literature" section had some kind of simple
- sub-division, so that, instead of just "For related literature, see···" it
- said, for example, "For general background, see···. For related structures,
- see···. etc. Please revise this section as indicated.</b></p>
- </div>
- <!-- endrelatedliteraturediv -->
- <div class="experimental">
- <a name="experimental"></a>
- <div class="heading2">
- Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>An ethanol solution (50 ml) of 3,4,5-trimethoxybenzohydrazide (0.01 mol) and
- 4-chlorobenzaldehyde (0.01 mol) was refluxed and stirred for 2 h; the mixture
- was cooled and the resulting solid product, (I), was collected by filtration.
- Crystals suitable for single-crystal X-ray diffraction were grown by slow
- evaporation of a solution in THF.</p>
- </div>
- <!-- endexperimentaldiv -->
- <div class="refinement">
- <a name="refinement"></a>
- <div class="heading2">
- Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>All H atoms were placed geometrically with C—H= 0.93–0.96 Å and N—H =
- 0.86 Å, and included in the refinement in riding motion approximation with
- <i>U</i><sub>iso</sub>(H) = 1.2 or 1.5<i>U</i><sub>eq</sub> of the carrier atom.</p>
- </div>
- <!-- endrefinementdiv -->
- <div class="computingdetails">
- <a name="computingdetails"></a>
- <div class="heading2">
- Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 1997); cell refinement: <i>SAINT</i> (Bruker, 1997); data reduction: <i>SAINT</i> (Bruker, 1997); program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick, 2008); program(s) used to refine structure: <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
- </div>
- <!-- endcomputingdetailsdiv -->
- <div class="schemes">
- <a href="./at2683scheme1.gif"></a>
- </div>
- <!-- endschemesdiv -->
- <div class="figures">
- <div class="tablewrap">
- <a name="figures"></a>
- <div class="heading2">
- Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
- <colgroup span="2">
- <col width="110"></col>
- <col></col>
- </colgroup>
- <tr><td class="nodecs" align="center" width="110">
- <a href="./at2683fig1.html"><img width="100" src="./at2683fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
- </td><td class="nodecs" valign="middle" >
- <font size="2">Fig. 1. A view of the molecular structure of (I), showing displacement ellipsoids at
- the 50% probability level.</font>
- </td></tr>
- <tr><td class="nodecs" align="center" width="110">
- <a href="./at2683fig2.html"><img width="100" src="./at2683fig2thm.gif" alt="[Figure 2]" align="middle"/></a>
- </td><td class="nodecs" valign="middle" >
- <font size="2">Fig. 2. Packing diagram of the title structure.</font>
- </td></tr>
- </table>
- </div>
- </div>
- <!-- endfiguresdiv -->
- <div class="datablock1">
- <div class="heading2">
- <a name="chemicalname1"></a>(<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)-3,4,5-trimethoxybenzohydrazide <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <div class="tablewrapcrystaldatalong">
- <a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
- <colgroup span="2">
- <col width="50%"></col>
- <col width="50%"></col>
- </colgroup>
- <tr><td width="50%" class="tabledata" >C<sub>17</sub>H<sub>17</sub>ClN<sub>2</sub>O<sub>4</sub></td><td width="50%" class="tabledata" ><i>Z</i> = 2</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 348.78</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 364</td></tr><tr><td width="50%" class="tabledata" >Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.418 Mg m<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Hall symbol: -P 1</td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">α</span> radiation <br /><span style="font-family:Times">λ</span> = 0.71073 Å</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 5.119 (2) Å</td><td width="50%" class="tabledata" >Cell parameters from 2557 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 8.210 (4) Å</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span> = 2.6–28.3º</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 20.276 (9) Å</td><td width="50%" class="tabledata" >µ = 0.26 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">α</span> = 101.055 (7)º</td><td width="50%" class="tabledata" ><i>T</i> = 273 (2) K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">β</span> = 92.362 (7)º</td><td width="50%" class="tabledata" >Block, yellow</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">γ</span> = 101.459 (7)º</td><td width="50%" class="tabledata" >0.12 × 0.10 × 0.06 mm</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 816.9 (7) Å<sup>3</sup></td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
- </div>
- <!-- endtablewrapcrystaldatalongdiv -->
- <div class="tablewrapdatacollectionlong">
- <a name="datacollection1"></a><span class="heading3">Data collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
- <colgroup span="2">
- <col width="50%"></col>
- <col width="50%"></col>
- </colgroup>
- <tr><td width="50%" class="tabledata" >Bruker APEX CCD area-detector <br />diffractometer</td><td width="50%" class="tabledata" >2860 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >2497 reflections with <i>I</i> > 2<span style="font-family:Times">σ</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Monochromator: graphite</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.017</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 273(2) K</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span><sub>max</sub> = 25.0º</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">φ</span> and <span style="font-family:Times">ω</span> scans</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span><sub>min</sub> = 2.1º</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Sheldrick, 1996)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">−</span>6→6</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.970, <i>T</i><sub>max</sub> = 0.985</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">−</span>9→9</td></tr><tr><td width="50%" class="tabledata" >4307 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">−</span>18→24</td></tr></table><!-- endtabledatatable -->
- </div>
- <!-- endtablewrapdatacollectionlongdiv -->
- <div class="tablewraprefinementdatalong">
- <a name="refinementdata1"></a><span class="heading3">Refinement</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
- <colgroup span="2">
- <col width="50%"></col>
- <col width="50%"></col>
- </colgroup>
- <tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">σ</span>(<i>F</i><sup>2</sup>)] = 0.046</td><td width="50%" class="tabledata" >  <i>w</i> = 1/[<span style="font-family:Times">σ</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0602<i>P</i>)<sup>2</sup> + 0.4783<i>P</i>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.128</td><td width="50%" class="tabledata" >(Δ/<span style="font-family:Times">σ</span>)<sub>max</sub> < 0.001</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.03</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.59 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2860 reflections</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.39 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >218 parameters</td><td width="50%" class="tabledata" >Extinction correction: SHELXL97 (Sheldrick, 2008), Fc<sup>*</sup>=kFc[1+0.001xFc<sup>2</sup><span style="font-family:Times">λ</span><sup>3</sup>/sin(2<span style="font-family:Times">θ</span>)]<sup>-1/4</sup></td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" >Extinction coefficient: 0.060 (5)</td></tr><tr><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
- </div>
- <!-- endtablewraprefinementdatalongdiv -->
- <div class="tablewrapcrystaldatashort">
- <a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
- <colgroup span="2">
- <col width="50%"></col>
- <col width="50%"></col>
- </colgroup>
- <tr><td width="50%" class="tabledata" >C<sub>17</sub>H<sub>17</sub>ClN<sub>2</sub>O<sub>4</sub></td><td width="50%" class="tabledata" ><span style="font-family:Times">γ</span> = 101.459 (7)º</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 348.78</td><td width="50%" class="tabledata" ><i>V</i> = 816.9 (7) Å<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td><td width="50%" class="tabledata" ><i>Z</i> = 2</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 5.119 (2) Å</td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">α</span></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 8.210 (4) Å</td><td width="50%" class="tabledata" >µ = 0.26 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 20.276 (9) Å</td><td width="50%" class="tabledata" ><i>T</i> = 273 (2) K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">α</span> = 101.055 (7)º</td><td width="50%" class="tabledata" >0.12 × 0.10 × 0.06 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">β</span> = 92.362 (7)º</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
- </div>
- <!-- endtablewrapcrystaldatashortdiv -->
- <div class="tablewrapdatacollectionshort">
- <a name="datacollection1"></a><span class="heading3">Data collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
- <colgroup span="2">
- <col width="50%"></col>
- <col width="50%"></col>
- </colgroup>
- <tr><td width="50%" class="tabledata" >Bruker APEX CCD area-detector <br />diffractometer</td><td width="50%" class="tabledata" >2860 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Sheldrick, 1996)</td><td width="50%" class="tabledata" >2497 reflections with <i>I</i> > 2<span style="font-family:Times">σ</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.970, <i>T</i><sub>max</sub> = 0.985</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.017</td></tr><tr><td width="50%" class="tabledata" >4307 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
- </div>
- <!-- endtablewrapdatacollectionshortdiv -->
- <div class="tablewraprefinementdatashort">
- <a name="refinementdata1"></a><span class="heading3">Refinement</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
- <colgroup span="2">
- <col width="50%"></col>
- <col width="50%"></col>
- </colgroup>
- <tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">σ</span>(<i>F</i><sup>2</sup>)] = 0.046</td><td width="50%" class="tabledata" >218 parameters</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.128</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.03</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.59 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2860 reflections</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.39 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr></table><!-- endtabledatatable -->
- </div>
- <!-- endtablewraprefinementdatashortdiv -->
- <div class="specialdetails">
- <div class="tablewrap">
- <a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" class="tabledata">
- <tr><td class="tabledata"><p><b>Geometry</b>. 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.</p></td></tr>
- <tr><td class="tabledata"><p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against ALL reflections. The weighted <i>R</i>-factor
- <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
- <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
- negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
- <span style="font-family:Times">σ</span>(<i>F</i><sup>2</sup>) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
- and is not relevant to the choice of reflections for refinement.
- <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
- as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
- even larger.</p></td></tr></table>
- </div>
- </div>
- <!-- endspecialdetailsdiv -->
- <div class="tablewrapcoords">
- <a name="fractionalatomiccoordinates1"></a> <span class="heading3">Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>x</i></td><td class="tabledata" ><i>y</i></td><td class="tabledata" ><i>z</i></td><td class="tabledata" ><i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl1</td><td class="tabledata" >0.98386 (15)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.10593 (8)</td><td class="tabledata" >0.26691 (3)</td><td class="tabledata" >0.0637 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.5118 (3)</td><td class="tabledata" >0.4117 (2)</td><td class="tabledata" >0.66278 (7)</td><td class="tabledata" >0.0510 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.5848 (4)</td><td class="tabledata" >0.5136 (2)</td><td class="tabledata" >0.92020 (8)</td><td class="tabledata" >0.0634 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.9795 (4)</td><td class="tabledata" >0.7795 (3)</td><td class="tabledata" >0.95374 (9)</td><td class="tabledata" >0.0883 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >1.3253 (4)</td><td class="tabledata" >0.8754 (2)</td><td class="tabledata" >0.86389 (9)</td><td class="tabledata" >0.0703 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.8782 (3)</td><td class="tabledata" >0.3395 (2)</td><td class="tabledata" >0.57654 (8)</td><td class="tabledata" >0.0396 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.9449 (3)</td><td class="tabledata" >0.4260 (2)</td><td class="tabledata" >0.64227 (8)</td><td class="tabledata" >0.0393 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2</td><td class="tabledata" >1.1099</td><td class="tabledata" >0.4630</td><td class="tabledata" >0.6572</td><td class="tabledata" >0.047*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.8360 (4)</td><td class="tabledata" >0.5329 (2)</td><td class="tabledata" >0.75470 (9)</td><td class="tabledata" >0.0365 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.6692 (4)</td><td class="tabledata" >0.4815 (3)</td><td class="tabledata" >0.80214 (10)</td><td class="tabledata" >0.0408 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" >0.5169</td><td class="tabledata" >0.3961</td><td class="tabledata" >0.7888</td><td class="tabledata" >0.049*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.7298 (4)</td><td class="tabledata" >0.5574 (3)</td><td class="tabledata" >0.86935 (10)</td><td class="tabledata" >0.0457 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.9504 (5)</td><td class="tabledata" >0.6916 (3)</td><td class="tabledata" >0.88879 (11)</td><td class="tabledata" >0.0520 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >1.1177 (4)</td><td class="tabledata" >0.7419 (3)</td><td class="tabledata" >0.84062 (11)</td><td class="tabledata" >0.0480 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >1.0627 (4)</td><td class="tabledata" >0.6603 (3)</td><td class="tabledata" >0.77344 (10)</td><td class="tabledata" >0.0412 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6</td><td class="tabledata" >1.1771</td><td class="tabledata" >0.6909</td><td class="tabledata" >0.7414</td><td class="tabledata" >0.049*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.3631 (6)</td><td class="tabledata" >0.3744 (4)</td><td class="tabledata" >0.90386 (13)</td><td class="tabledata" >0.0673 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" >0.2345</td><td class="tabledata" >0.3994</td><td class="tabledata" >0.8736</td><td class="tabledata" >0.101*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7B</td><td class="tabledata" >0.2821</td><td class="tabledata" >0.3549</td><td class="tabledata" >0.9443</td><td class="tabledata" >0.101*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7C</td><td class="tabledata" >0.4225</td><td class="tabledata" >0.2748</td><td class="tabledata" >0.8827</td><td class="tabledata" >0.101*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >1.2015 (8)</td><td class="tabledata" >0.7925 (6)</td><td class="tabledata" >0.99320 (16)</td><td class="tabledata" >0.1086 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8A</td><td class="tabledata" >1.2011</td><td class="tabledata" >0.6860</td><td class="tabledata" >1.0061</td><td class="tabledata" >0.163*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8B</td><td class="tabledata" >1.2073</td><td class="tabledata" >0.8791</td><td class="tabledata" >1.0328</td><td class="tabledata" >0.163*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8C</td><td class="tabledata" >1.3554</td><td class="tabledata" >0.8220</td><td class="tabledata" >0.9690</td><td class="tabledata" >0.163*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >1.5185 (5)</td><td class="tabledata" >0.9198 (3)</td><td class="tabledata" >0.81913 (13)</td><td class="tabledata" >0.0563 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" >1.5826</td><td class="tabledata" >0.8211</td><td class="tabledata" >0.7990</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" >1.6651</td><td class="tabledata" >1.0047</td><td class="tabledata" >0.8435</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9C</td><td class="tabledata" >1.4392</td><td class="tabledata" >0.9639</td><td class="tabledata" >0.7845</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.7487 (4)</td><td class="tabledata" >0.4520 (2)</td><td class="tabledata" >0.68292 (10)</td><td class="tabledata" >0.0363 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >1.0749 (4)</td><td class="tabledata" >0.3316 (3)</td><td class="tabledata" >0.54076 (10)</td><td class="tabledata" >0.0421 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11</td><td class="tabledata" >1.2448</td><td class="tabledata" >0.3915</td><td class="tabledata" >0.5585</td><td class="tabledata" >0.050*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >1.0395 (4)</td><td class="tabledata" >0.2302 (3)</td><td class="tabledata" >0.47225 (10)</td><td class="tabledata" >0.0378 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >1.2396 (5)</td><td class="tabledata" >0.2560 (3)</td><td class="tabledata" >0.42946 (11)</td><td class="tabledata" >0.0527 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13</td><td class="tabledata" >1.3898</td><td class="tabledata" >0.3424</td><td class="tabledata" >0.4438</td><td class="tabledata" >0.063*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >1.2205 (5)</td><td class="tabledata" >0.1556 (3)</td><td class="tabledata" >0.36576 (11)</td><td class="tabledata" >0.0542 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14</td><td class="tabledata" >1.3553</td><td class="tabledata" >0.1749</td><td class="tabledata" >0.3371</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >1.0009 (5)</td><td class="tabledata" >0.0277 (3)</td><td class="tabledata" >0.34555 (10)</td><td class="tabledata" >0.0433 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.7968 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0006 (3)</td><td class="tabledata" >0.38638 (12)</td><td class="tabledata" >0.0540 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16</td><td class="tabledata" >0.6471</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0871</td><td class="tabledata" >0.3717</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.8181 (4)</td><td class="tabledata" >0.1019 (3)</td><td class="tabledata" >0.44969 (11)</td><td class="tabledata" >0.0488 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17</td><td class="tabledata" >0.6803</td><td class="tabledata" >0.0841</td><td class="tabledata" >0.4777</td><td class="tabledata" >0.059*</td><td class="tabledata" ></td></tr></table>
- </div>
- <!-- endtablewrapcoordsdiv -->
- <div class="tablewrapadps">
- <a name="atomicdisplacement1"></a> <span class="heading3">Atomic displacement parameters (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>U</i><sup>11</sup></td><td class="tabledata" ><i>U</i><sup>22</sup></td><td class="tabledata" ><i>U</i><sup>33</sup></td><td class="tabledata" ><i>U</i><sup>12</sup></td><td class="tabledata" ><i>U</i><sup>13</sup></td><td class="tabledata" ><i>U</i><sup>23</sup></td></tr><tr><td class="tabledata" >Cl1</td><td class="tabledata" >0.0910 (5)</td><td class="tabledata" >0.0539 (4)</td><td class="tabledata" >0.0397 (3)</td><td class="tabledata" >0.0153 (3)</td><td class="tabledata" >0.0094 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0077 (3)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0337 (8)</td><td class="tabledata" >0.0722 (11)</td><td class="tabledata" >0.0394 (8)</td><td class="tabledata" >0.0075 (7)</td><td class="tabledata" >0.0002 (6)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0034 (7)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.0650 (11)</td><td class="tabledata" >0.0788 (12)</td><td class="tabledata" >0.0361 (9)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0015 (9)</td><td class="tabledata" >0.0168 (7)</td><td class="tabledata" >0.0009 (8)</td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.0691 (12)</td><td class="tabledata" >0.1269 (19)</td><td class="tabledata" >0.0400 (10)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0058 (12)</td><td class="tabledata" >0.0062 (9)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0264 (11)</td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.0600 (11)</td><td class="tabledata" >0.0767 (12)</td><td class="tabledata" >0.0477 (10)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0183 (9)</td><td class="tabledata" >0.0098 (8)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0190 (8)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.0417 (9)</td><td class="tabledata" >0.0440 (9)</td><td class="tabledata" >0.0293 (8)</td><td class="tabledata" >0.0095 (7)</td><td class="tabledata" >0.0003 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0018 (7)</td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.0339 (8)</td><td class="tabledata" >0.0504 (10)</td><td class="tabledata" >0.0288 (8)</td><td class="tabledata" >0.0084 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0004 (6)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0029 (7)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.0368 (10)</td><td class="tabledata" >0.0400 (10)</td><td class="tabledata" >0.0318 (10)</td><td class="tabledata" >0.0128 (8)</td><td class="tabledata" >0.0031 (8)</td><td class="tabledata" >0.0002 (8)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0386 (11)</td><td class="tabledata" >0.0433 (11)</td><td class="tabledata" >0.0361 (11)</td><td class="tabledata" >0.0070 (9)</td><td class="tabledata" >0.0043 (8)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0009 (9)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0458 (12)</td><td class="tabledata" >0.0555 (13)</td><td class="tabledata" >0.0341 (11)</td><td class="tabledata" >0.0120 (10)</td><td class="tabledata" >0.0102 (9)</td><td class="tabledata" >0.0027 (9)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0493 (12)</td><td class="tabledata" >0.0641 (15)</td><td class="tabledata" >0.0329 (11)</td><td class="tabledata" >0.0084 (11)</td><td class="tabledata" >0.0046 (9)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0106 (10)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0415 (11)</td><td class="tabledata" >0.0534 (13)</td><td class="tabledata" >0.0393 (11)</td><td class="tabledata" >0.0042 (10)</td><td class="tabledata" >0.0022 (9)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0080 (10)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0380 (11)</td><td class="tabledata" >0.0472 (12)</td><td class="tabledata" >0.0343 (10)</td><td class="tabledata" >0.0081 (9)</td><td class="tabledata" >0.0062 (8)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0015 (9)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0720 (17)</td><td class="tabledata" >0.0708 (17)</td><td class="tabledata" >0.0523 (15)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0019 (14)</td><td class="tabledata" >0.0221 (13)</td><td class="tabledata" >0.0100 (13)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.092 (2)</td><td class="tabledata" >0.168 (4)</td><td class="tabledata" >0.0460 (17)</td><td class="tabledata" >0.008 (2)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0029 (16)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.005 (2)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0467 (13)</td><td class="tabledata" >0.0550 (14)</td><td class="tabledata" >0.0567 (14)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0008 (10)</td><td class="tabledata" >0.0047 (11)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0024 (11)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0349 (10)</td><td class="tabledata" >0.0385 (10)</td><td class="tabledata" >0.0331 (10)</td><td class="tabledata" >0.0072 (8)</td><td class="tabledata" >0.0017 (8)</td><td class="tabledata" >0.0020 (8)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0402 (11)</td><td class="tabledata" >0.0479 (12)</td><td class="tabledata" >0.0333 (10)</td><td class="tabledata" >0.0037 (9)</td><td class="tabledata" >0.0022 (8)</td><td class="tabledata" >0.0024 (9)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0421 (11)</td><td class="tabledata" >0.0393 (10)</td><td class="tabledata" >0.0314 (10)</td><td class="tabledata" >0.0108 (8)</td><td class="tabledata" >0.0033 (8)</td><td class="tabledata" >0.0037 (8)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0483 (13)</td><td class="tabledata" >0.0572 (14)</td><td class="tabledata" >0.0417 (12)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0043 (10)</td><td class="tabledata" >0.0096 (10)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0020 (10)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0599 (14)</td><td class="tabledata" >0.0586 (14)</td><td class="tabledata" >0.0400 (12)</td><td class="tabledata" >0.0062 (11)</td><td class="tabledata" >0.0178 (10)</td><td class="tabledata" >0.0033 (10)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.0584 (13)</td><td class="tabledata" >0.0389 (11)</td><td class="tabledata" >0.0329 (10)</td><td class="tabledata" >0.0161 (9)</td><td class="tabledata" >0.0037 (9)</td><td class="tabledata" >0.0019 (8)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.0534 (13)</td><td class="tabledata" >0.0481 (13)</td><td class="tabledata" >0.0493 (13)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0013 (10)</td><td class="tabledata" >0.0046 (10)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0054 (10)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.0457 (12)</td><td class="tabledata" >0.0510 (13)</td><td class="tabledata" >0.0425 (12)</td><td class="tabledata" >0.0015 (10)</td><td class="tabledata" >0.0118 (9)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0013 (10)</td></tr></table>
- </div>
- <!-- endtablewrapadpsdiv -->
- <div class="tablewrapgeomlong">
- <a name="geometricparameters1"></a> <span class="heading3">Geometric parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><!-- startgeom --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <colgroup span="4">
- <col width="30%"></col>
- <col width="20%"></col>
- <col width="30%"></col>
- <col width="20%"></col>
- </colgroup>
- <tr><td width="30%" class="tabledata" >Cl1—C15</td><td width="20%" class="tabledata" >1.742 (2)</td><td width="30%" class="tabledata" >C7—H7A</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O1—C10</td><td width="20%" class="tabledata" >1.223 (2)</td><td width="30%" class="tabledata" >C7—H7B</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O2—C3</td><td width="20%" class="tabledata" >1.357 (3)</td><td width="30%" class="tabledata" >C7—H7C</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O2—C7</td><td width="20%" class="tabledata" >1.419 (3)</td><td width="30%" class="tabledata" >C8—H8A</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O3—C8</td><td width="20%" class="tabledata" >1.337 (4)</td><td width="30%" class="tabledata" >C8—H8B</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O3—C4</td><td width="20%" class="tabledata" >1.362 (3)</td><td width="30%" class="tabledata" >C8—H8C</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O4—C5</td><td width="20%" class="tabledata" >1.361 (3)</td><td width="30%" class="tabledata" >C9—H9A</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O4—C9</td><td width="20%" class="tabledata" >1.411 (3)</td><td width="30%" class="tabledata" >C9—H9B</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >N1—C11</td><td width="20%" class="tabledata" >1.270 (3)</td><td width="30%" class="tabledata" >C9—H9C</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >N1—N2</td><td width="20%" class="tabledata" >1.379 (2)</td><td width="30%" class="tabledata" >C11—C12</td><td width="20%" class="tabledata" >1.460 (3)</td></tr><tr><td width="30%" class="tabledata" >N2—C10</td><td width="20%" class="tabledata" >1.349 (3)</td><td width="30%" class="tabledata" >C11—H11</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >N2—H2</td><td width="20%" class="tabledata" >0.8600</td><td width="30%" class="tabledata" >C12—C17</td><td width="20%" class="tabledata" >1.379 (3)</td></tr><tr><td width="30%" class="tabledata" >C1—C2</td><td width="20%" class="tabledata" >1.383 (3)</td><td width="30%" class="tabledata" >C12—C13</td><td width="20%" class="tabledata" >1.380 (3)</td></tr><tr><td width="30%" class="tabledata" >C1—C6</td><td width="20%" class="tabledata" >1.383 (3)</td><td width="30%" class="tabledata" >C13—C14</td><td width="20%" class="tabledata" >1.381 (3)</td></tr><tr><td width="30%" class="tabledata" >C1—C10</td><td width="20%" class="tabledata" >1.489 (3)</td><td width="30%" class="tabledata" >C13—H13</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C2—C3</td><td width="20%" class="tabledata" >1.380 (3)</td><td width="30%" class="tabledata" >C14—C15</td><td width="20%" class="tabledata" >1.365 (3)</td></tr><tr><td width="30%" class="tabledata" >C2—H2A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C14—H14</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C3—C4</td><td width="20%" class="tabledata" >1.395 (3)</td><td width="30%" class="tabledata" >C15—C16</td><td width="20%" class="tabledata" >1.371 (3)</td></tr><tr><td width="30%" class="tabledata" >C4—C5</td><td width="20%" class="tabledata" >1.393 (3)</td><td width="30%" class="tabledata" >C16—C17</td><td width="20%" class="tabledata" >1.381 (3)</td></tr><tr><td width="30%" class="tabledata" >C5—C6</td><td width="20%" class="tabledata" >1.388 (3)</td><td width="30%" class="tabledata" >C16—H16</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C6—H6</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C17—H17</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >C3—O2—C7</td><td width="20%" class="tabledata" >117.98 (18)</td><td width="30%" class="tabledata" >O3—C8—H8C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C8—O3—C4</td><td width="20%" class="tabledata" >120.7 (3)</td><td width="30%" class="tabledata" >H8A—C8—H8C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C5—O4—C9</td><td width="20%" class="tabledata" >118.23 (18)</td><td width="30%" class="tabledata" >H8B—C8—H8C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C11—N1—N2</td><td width="20%" class="tabledata" >114.90 (17)</td><td width="30%" class="tabledata" >O4—C9—H9A</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C10—N2—N1</td><td width="20%" class="tabledata" >119.35 (16)</td><td width="30%" class="tabledata" >O4—C9—H9B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C10—N2—H2</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >H9A—C9—H9B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >N1—N2—H2</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >O4—C9—H9C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C2—C1—C6</td><td width="20%" class="tabledata" >121.06 (18)</td><td width="30%" class="tabledata" >H9A—C9—H9C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C2—C1—C10</td><td width="20%" class="tabledata" >116.43 (18)</td><td width="30%" class="tabledata" >H9B—C9—H9C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C6—C1—C10</td><td width="20%" class="tabledata" >122.40 (18)</td><td width="30%" class="tabledata" >O1—C10—N2</td><td width="20%" class="tabledata" >122.65 (18)</td></tr><tr><td width="30%" class="tabledata" >C3—C2—C1</td><td width="20%" class="tabledata" >119.68 (19)</td><td width="30%" class="tabledata" >O1—C10—C1</td><td width="20%" class="tabledata" >121.16 (17)</td></tr><tr><td width="30%" class="tabledata" >C3—C2—H2A</td><td width="20%" class="tabledata" >120.2</td><td width="30%" class="tabledata" >N2—C10—C1</td><td width="20%" class="tabledata" >116.20 (17)</td></tr><tr><td width="30%" class="tabledata" >C1—C2—H2A</td><td width="20%" class="tabledata" >120.2</td><td width="30%" class="tabledata" >N1—C11—C12</td><td width="20%" class="tabledata" >121.29 (19)</td></tr><tr><td width="30%" class="tabledata" >O2—C3—C2</td><td width="20%" class="tabledata" >124.6 (2)</td><td width="30%" class="tabledata" >N1—C11—H11</td><td width="20%" class="tabledata" >119.4</td></tr><tr><td width="30%" class="tabledata" >O2—C3—C4</td><td width="20%" class="tabledata" >115.37 (19)</td><td width="30%" class="tabledata" >C12—C11—H11</td><td width="20%" class="tabledata" >119.4</td></tr><tr><td width="30%" class="tabledata" >C2—C3—C4</td><td width="20%" class="tabledata" >120.01 (19)</td><td width="30%" class="tabledata" >C17—C12—C13</td><td width="20%" class="tabledata" >118.34 (19)</td></tr><tr><td width="30%" class="tabledata" >O3—C4—C5</td><td width="20%" class="tabledata" >122.0 (2)</td><td width="30%" class="tabledata" >C17—C12—C11</td><td width="20%" class="tabledata" >122.11 (18)</td></tr><tr><td width="30%" class="tabledata" >O3—C4—C3</td><td width="20%" class="tabledata" >118.0 (2)</td><td width="30%" class="tabledata" >C13—C12—C11</td><td width="20%" class="tabledata" >119.44 (19)</td></tr><tr><td width="30%" class="tabledata" >C5—C4—C3</td><td width="20%" class="tabledata" >119.73 (19)</td><td width="30%" class="tabledata" >C12—C13—C14</td><td width="20%" class="tabledata" >121.1 (2)</td></tr><tr><td width="30%" class="tabledata" >O4—C5—C6</td><td width="20%" class="tabledata" >124.2 (2)</td><td width="30%" class="tabledata" >C12—C13—H13</td><td width="20%" class="tabledata" >119.4</td></tr><tr><td width="30%" class="tabledata" >O4—C5—C4</td><td width="20%" class="tabledata" >115.72 (19)</td><td width="30%" class="tabledata" >C14—C13—H13</td><td width="20%" class="tabledata" >119.4</td></tr><tr><td width="30%" class="tabledata" >C6—C5—C4</td><td width="20%" class="tabledata" >120.0 (2)</td><td width="30%" class="tabledata" >C15—C14—C13</td><td width="20%" class="tabledata" >119.0 (2)</td></tr><tr><td width="30%" class="tabledata" >C1—C6—C5</td><td width="20%" class="tabledata" >119.33 (19)</td><td width="30%" class="tabledata" >C15—C14—H14</td><td width="20%" class="tabledata" >120.5</td></tr><tr><td width="30%" class="tabledata" >C1—C6—H6</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >C13—C14—H14</td><td width="20%" class="tabledata" >120.5</td></tr><tr><td width="30%" class="tabledata" >C5—C6—H6</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >C14—C15—C16</td><td width="20%" class="tabledata" >121.5 (2)</td></tr><tr><td width="30%" class="tabledata" >O2—C7—H7A</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C14—C15—Cl1</td><td width="20%" class="tabledata" >119.15 (17)</td></tr><tr><td width="30%" class="tabledata" >O2—C7—H7B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C16—C15—Cl1</td><td width="20%" class="tabledata" >119.30 (17)</td></tr><tr><td width="30%" class="tabledata" >H7A—C7—H7B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C15—C16—C17</td><td width="20%" class="tabledata" >118.7 (2)</td></tr><tr><td width="30%" class="tabledata" >O2—C7—H7C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C15—C16—H16</td><td width="20%" class="tabledata" >120.7</td></tr><tr><td width="30%" class="tabledata" >H7A—C7—H7C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C17—C16—H16</td><td width="20%" class="tabledata" >120.7</td></tr><tr><td width="30%" class="tabledata" >H7B—C7—H7C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C12—C17—C16</td><td width="20%" class="tabledata" >121.3 (2)</td></tr><tr><td width="30%" class="tabledata" >O3—C8—H8A</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C12—C17—H17</td><td width="20%" class="tabledata" >119.3</td></tr><tr><td width="30%" class="tabledata" >O3—C8—H8B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C16—C17—H17</td><td width="20%" class="tabledata" >119.3</td></tr><tr><td width="30%" class="tabledata" >H8A—C8—H8B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" ></td><td width="20%" class="tabledata" ></td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >C11—N1—N2—C10</td><td width="20%" class="tabledata" >175.22 (19)</td><td width="30%" class="tabledata" >O4—C5—C6—C1</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>175.8 (2)</td></tr><tr><td width="30%" class="tabledata" >C6—C1—C2—C3</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>0.3 (3)</td><td width="30%" class="tabledata" >C4—C5—C6—C1</td><td width="20%" class="tabledata" >2.2 (3)</td></tr><tr><td width="30%" class="tabledata" >C10—C1—C2—C3</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>176.58 (19)</td><td width="30%" class="tabledata" >N1—N2—C10—O1</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>5.0 (3)</td></tr><tr><td width="30%" class="tabledata" >C7—O2—C3—C2</td><td width="20%" class="tabledata" >3.4 (4)</td><td width="30%" class="tabledata" >N1—N2—C10—C1</td><td width="20%" class="tabledata" >174.86 (16)</td></tr><tr><td width="30%" class="tabledata" >C7—O2—C3—C4</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>178.0 (2)</td><td width="30%" class="tabledata" >C2—C1—C10—O1</td><td width="20%" class="tabledata" >33.9 (3)</td></tr><tr><td width="30%" class="tabledata" >C1—C2—C3—O2</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>178.0 (2)</td><td width="30%" class="tabledata" >C6—C1—C10—O1</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>142.3 (2)</td></tr><tr><td width="30%" class="tabledata" >C1—C2—C3—C4</td><td width="20%" class="tabledata" >3.4 (3)</td><td width="30%" class="tabledata" >C2—C1—C10—N2</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>145.93 (19)</td></tr><tr><td width="30%" class="tabledata" >C8—O3—C4—C5</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>63.6 (4)</td><td width="30%" class="tabledata" >C6—C1—C10—N2</td><td width="20%" class="tabledata" >37.9 (3)</td></tr><tr><td width="30%" class="tabledata" >C8—O3—C4—C3</td><td width="20%" class="tabledata" >122.7 (3)</td><td width="30%" class="tabledata" >N2—N1—C11—C12</td><td width="20%" class="tabledata" >173.85 (18)</td></tr><tr><td width="30%" class="tabledata" >O2—C3—C4—O3</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>8.6 (3)</td><td width="30%" class="tabledata" >N1—C11—C12—C17</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>19.4 (3)</td></tr><tr><td width="30%" class="tabledata" >C2—C3—C4—O3</td><td width="20%" class="tabledata" >170.1 (2)</td><td width="30%" class="tabledata" >N1—C11—C12—C13</td><td width="20%" class="tabledata" >164.4 (2)</td></tr><tr><td width="30%" class="tabledata" >O2—C3—C4—C5</td><td width="20%" class="tabledata" >177.6 (2)</td><td width="30%" class="tabledata" >C17—C12—C13—C14</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>0.4 (4)</td></tr><tr><td width="30%" class="tabledata" >C2—C3—C4—C5</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>3.7 (4)</td><td width="30%" class="tabledata" >C11—C12—C13—C14</td><td width="20%" class="tabledata" >176.0 (2)</td></tr><tr><td width="30%" class="tabledata" >C9—O4—C5—C6</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>9.0 (4)</td><td width="30%" class="tabledata" >C12—C13—C14—C15</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>0.8 (4)</td></tr><tr><td width="30%" class="tabledata" >C9—O4—C5—C4</td><td width="20%" class="tabledata" >172.9 (2)</td><td width="30%" class="tabledata" >C13—C14—C15—C16</td><td width="20%" class="tabledata" >1.5 (4)</td></tr><tr><td width="30%" class="tabledata" >O3—C4—C5—O4</td><td width="20%" class="tabledata" >5.4 (4)</td><td width="30%" class="tabledata" >C13—C14—C15—Cl1</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>176.79 (19)</td></tr><tr><td width="30%" class="tabledata" >C3—C4—C5—O4</td><td width="20%" class="tabledata" >179.0 (2)</td><td width="30%" class="tabledata" >C14—C15—C16—C17</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>1.0 (4)</td></tr><tr><td width="30%" class="tabledata" >O3—C4—C5—C6</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>172.7 (2)</td><td width="30%" class="tabledata" >Cl1—C15—C16—C17</td><td width="20%" class="tabledata" >177.36 (19)</td></tr><tr><td width="30%" class="tabledata" >C3—C4—C5—C6</td><td width="20%" class="tabledata" >0.9 (4)</td><td width="30%" class="tabledata" >C13—C12—C17—C16</td><td width="20%" class="tabledata" >1.0 (3)</td></tr><tr><td width="30%" class="tabledata" >C2—C1—C6—C5</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>2.5 (3)</td><td width="30%" class="tabledata" >C11—C12—C17—C16</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>175.3 (2)</td></tr><tr><td width="30%" class="tabledata" >C10—C1—C6—C5</td><td width="20%" class="tabledata" >173.5 (2)</td><td width="30%" class="tabledata" >C15—C16—C17—C12</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>0.3 (4)</td></tr></table>
- </div>
- <!-- endtablewrapgeomlongdiv -->
- <div class="tablewraphbondslong">
- <a name="hydrogen-bondgeometry1"></a> <span class="heading3">Hydrogen-bond geometry (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <colgroup span="5">
- <col width="40%"></col>
- <col width="15%"></col>
- <col width="15%"></col>
- <col width="15%"></col>
- <col width="15%"></col>
- </colgroup>
- <tr><td width="40%" class="tabledata" ><i>D</i>—H···<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>—H</td><td width="15%" class="tabledata" >H···<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>···<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>—H···<i>A</i></td></tr><tr><td width="40%" class="tabledata" >N2—H2···O1<sup>i</sup></td><td width="15%" class="tabledata" >0.86</td><td width="15%" class="tabledata" >2.18</td><td width="15%" class="tabledata" >2.943 (3)</td><td width="15%" class="tabledata" >147</td></tr><tr><td width="40%" class="tabledata" >C8—H8C···O4</td><td width="15%" class="tabledata" >0.96</td><td width="15%" class="tabledata" >2.26</td><td width="15%" class="tabledata" >2.896 (4)</td><td width="15%" class="tabledata" >123</td></tr><tr><td width="40%" class="tabledata" >C11—H11···O1<sup>i</sup></td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.43</td><td width="15%" class="tabledata" >3.145 (3)</td><td width="15%" class="tabledata" >134</td></tr><tr><td width="40%" class="tabledata" >C16—H16···O1<sup>ii</sup></td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.57</td><td width="15%" class="tabledata" >3.368 (3)</td><td width="15%" class="tabledata" >144</td></tr></table><table style="table-layout:fixed" width="100%" class="noborder"><tr><td class="tabledata" >Symmetry codes: (i) <i>x</i>+1, <i>y</i>, <i>z</i>; (ii) −<i>x</i>+1, −<i>y</i>, −<i>z</i>+1.</td></tr></table>
- </div>
- <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp --><!-- startgeom --><!-- endgeom -->
- <div class="tablewraphbondsshort">
- <a name="hydrogen-bondgeometry1"></a> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br />Hydrogen-bond geometry (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <colgroup span="5">
- <col width="40%"></col>
- <col width="15%"></col>
- <col width="15%"></col>
- <col width="15%"></col>
- <col width="15%"></col>
- </colgroup>
- <tr><td width="40%" class="tabledata" ><i>D</i>—H···<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>—H</td><td width="15%" class="tabledata" >H···<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>···<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>—H···<i>A</i></td></tr><tr><td width="40%" class="tabledata" >N2—H2···O1<sup>i</sup></td><td width="15%" class="tabledata" >0.86</td><td width="15%" class="tabledata" >2.18</td><td width="15%" class="tabledata" >2.943 (3)</td><td width="15%" class="tabledata" >147</td></tr><tr><td width="40%" class="tabledata" >C8—H8C···O4</td><td width="15%" class="tabledata" >0.96</td><td width="15%" class="tabledata" >2.26</td><td width="15%" class="tabledata" >2.896 (4)</td><td width="15%" class="tabledata" >123</td></tr><tr><td width="40%" class="tabledata" >C11—H11···O1<sup>i</sup></td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.43</td><td width="15%" class="tabledata" >3.145 (3)</td><td width="15%" class="tabledata" >134</td></tr><tr><td width="40%" class="tabledata" >C16—H16···O1<sup>ii</sup></td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.57</td><td width="15%" class="tabledata" >3.368 (3)</td><td width="15%" class="tabledata" >144</td></tr></table><table style="table-layout:fixed" width="100%" class="noborder"><tr><td class="tabledata" >Symmetry codes: (i) <i>x</i>+1, <i>y</i>, <i>z</i>; (ii) −<i>x</i>+1, −<i>y</i>, −<i>z</i>+1.</td></tr></table>
- </div>
- <!-- endtablewraphbondsshortdiv -->
- </div>
- <!-- enddatablockdiv --><a name="extratables"></a>
- <div class="acknowledgements">
- <a name="acknowledgements"></a>
- <div class="heading2">
- Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>This work was supported by the Natural Science Fund of Jiangsu Province (No.
- BK2006011).</p>
- </div>
- <!-- endacknowledgementsdiv -->
- <div class="references">
- <a name="references"></a><a class="buttons" title="link to reference list" href="./at2683bdy.html#References">references</a>
- </div>
- <!-- endreferencesdiv -->
- <div class="publreferences">
- <a name="publreferences"></a>
- <div class="heading2">
- References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1987). <i>J. Chem. Soc. Perkin Trans. 2</i>, pp. S1–19.<br /><br />Bruker (1997). <i>SAINT</i> and <i>SMART</i>. Bruker AXS, Inc., Madison, Wisconsin, USA.<br /><br />Gardner, T. S., Weins, R. & Lee, J. (1991). <i>J. Org. Chem</i>. <b>26</b>, 1514–1530.<br /><br />Labouta, I. M., Hassan, A. M., Aboulwafa, O. M. & Kader, O. (1989). <i>Monatsh. Chem</i>. <b>120</b>, 571–574.<br /><br />Nawar, N. & Hosny, N. M. (2000). <i>Transition Met. Chem</i>. <b>25</b>, 1–8.<br /><br />Sheldrick, G. M. (1996). <i>SADABS</i>. University of Göttingen, Germany.<br /><br />Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>, 112–122.<br /><br />Wang, Y.-M., Zhao, Z.-D., Chen, Y.-X. & Bi, L.-W. (2008). <i>Acta Cryst.</i> E<b>64</b>, o1009.<br /><br />Yang, Z. Y., Yang, R. D. & Yu, K. B. (1996). <i>Polyhedron</i>, <b>15</b>, 3749–3753.<br /><br /></p>
- </div>
- <!-- endpublreferencesdiv -->
- <br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /></body>
- </html>