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1<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" 2 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd"><html> 3<head> 4<title>(IUCr) Crystallography Journals Online - supplementary material</title> 5<meta name="copyright" content="© International Union of Crystallography 2008" /> 6<style type="text/css"> 7 8 <!--/* <![CDATA[ */ 9 a {color:#000066; text-decoration: none;} 10 a:hover {color:#000000; text-decoration: underline;} 11 .bluetable {border: 2px solid #99ccff;} 12 .openurllink {position: absolute; right: 1.0em;} 13 h1, h2, h3 {margin-top: 0em; margin-bottom: 0.5em;padding: 0em;} 14 /* ]]> */--> 15</style> 16<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"> 17_uacct = "UA-187984-3"; 18urchinTracker(); 19</script><link href="../../../../../styles/publcif.css" rel="stylesheet" type="text/css" /></head> 20<body bgcolor="#FFFFFF" text="#000000" > 21<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="./at2592.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2592sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2592sup1&Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2592Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2592sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2592checkcif.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=dichlorobenzylidene%20or%20cyclohexanone&from=at2592" ><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="./at2592contents.gif" alt="at2592 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o1626 [ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808023003">doi:10.1107/S1600536808023003</a></font> ]</p></div> 22<h3>2,6-Bis(2,4-dichlorobenzylidene)cyclohexanone</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Guo,%20H.-M.">H.-M. Guo</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Liu,%20L.">L. Liu</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Jian,%20F.-F.">F.-F. Jian</a></h3> 23<div class="abstract"> 24<a name="abstract"></a> 25<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 26</div> 27<!-- endheading2div --><p>The title compound, C<span class="inf"><sub>20</sub></span>H<span class="inf"><sub>14</sub></span>Cl<span class="inf"><sub>4</sub></span>O, was prepared from a mixture of 2,4-dichlorobenzophenone and cyclohexanone. The dihedral angles formed by the cyclohexane ring and two benzene rings are 39.18 (2) and 60.72 (2)°. There are some weak intramolecular C-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" />Cl hydrogen-bond contacts in the crystal structure.</p></div> 28<!-- endabstractdiv --> 29 30 31 32 33 34<div class="contentslist"> 35<ul> 36<li class="comment"><a title="Comment" href="#comment">Comment</a></li> 37<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li> 38<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li> 39<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li> 40<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li> 41<li class="figures"><a title="Figures" href="#figures">Figures</a></li> 42<li><a title="(I)" href="#chemicalname1">2,6-Bis(2,4-dichlorobenzylidene)cyclohexanone </a><ul> 43<li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li> 44<li><a title="Data collection" href="#datacollection1">Data collection</a></li> 45<li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li> 46<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li> 47<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li> 48<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li> 49<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li> 50<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li> 51<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li> 52</ul></li> 53<li class="publreferences"><a title="References" href="#publreferences">References</a></li> 54</ul> 55</div> 56<!-- endcontentslistdiv --> 57 58<div class="comment"> 59<a name="comment"></a> 60<div class="heading2"> 61Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 62</div> 63<!-- endheading2div --><p>As useful precursors to potentially bioactive pyrimidine derivatives, 64a,a-bis(substituted benzylidene) cycloalkanones have attracted considerable 65attention for many years (Deli <i>et al.</i>, 1984). In recent years, a 66series 67of non-linear optically active bis(benzylidene) ketones have been synthesized 68(Yu <i>et al.</i>, 2000). As part of our search for new non-linear 69optically 70active compounds, we synthesized the title compound (I), and describe its 71structure here.</p><p>In the structure of (I) (Fig. 1), all of the bond lengthes and bond angles fall 72in the normal range (Yu <i>et al.</i>, 2000; Jia <i>et al.</i>, 731989; Butcher 74<i>et al.</i>, 2006). There are some weak C—H···O and C—H···Cl 75intramolecular hydrogen bonds in the crystal structure.</p> 76</div> 77<!-- endcommentdiv --> 78 79 80<div class="relatedliterature"> 81<a name="relatedliterature"></a> 82<div class="heading2"> 83Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 84</div> 85<!-- endheading2div --><p>For related literature, see: Butcher <i>et al.</i> (2006); Deli <i>et 86al.</i> 87(1984); Jia <i>et al.</i> (1989); Yu <i>et al.</i> 88(2000).</p> 89</div> 90<!-- endrelatedliteraturediv --> 91 92 93<div class="experimental"> 94<a name="experimental"></a> 95<div class="heading2"> 96Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 97</div> 98<!-- endheading2div --><p>A mixture of the 2,4-dichlorobenzophenone (0.2 mol), and cyclohexanone (0.1 mol) and 10% NaOH (10 ml) was stirred in ethanol (30 mL) for 5 h to afford the 99title compound [yield: 82%]. Single crystals suitable for X-ray measurements 100were obtained by recrystallization from ethanol at room temperature.</p> 101</div> 102<!-- endexperimentaldiv --> 103 104 105<div class="refinement"> 106<a name="refinement"></a> 107<div class="heading2"> 108Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 109</div> 110<!-- endheading2div --><p>H atoms were fixed geometrically and allowed to ride on their attached atoms, 111with C—H = 0.93–0.97 Å, and with <i>U</i><sub>iso</sub>(H) = 1.2<i>U</i><sub>eq</sub>(C).</p> 112</div> 113<!-- endrefinementdiv --> 114 115 116<div class="computingdetails"> 117<a name="computingdetails"></a> 118<div class="heading2"> 119Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 120</div> 121<!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 1997); cell refinement: <i>SMART</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> 122</div> 123<!-- endcomputingdetailsdiv --> 124 125 126<div class="schemes"> 127<a href="./at2592scheme1.gif"></a> 128</div> 129<!-- endschemesdiv --> 130 131<div class="figures"> 132 133<div class="tablewrap"> 134<a name="figures"></a> 135<div class="heading2"> 136Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 137</div> 138<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs"> 139<colgroup span="2"> 140<col width="110"></col> 141<col></col> 142</colgroup> 143<tr><td class="nodecs" align="center" width="110"> 144<a href="./at2592fig1.html"><img width="100" src="./at2592fig1thm.gif" alt="[Figure 1]" align="middle"/></a> 145</td><td class="nodecs" valign="middle" > 146<font size="2">Fig. 1. The structure of the title compound, showing 30% probability 147displacement ellipsoids and the atom-numbering scheme.</font> 148</td></tr> 149</table> 150</div> 151 152</div> 153<!-- endfiguresdiv --> 154 155<div class="datablock1"> 156 157 158<div class="heading2"> 159<a name="chemicalname1"></a>2,6-Bis(2,4-dichlorobenzylidene)cyclohexanone <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 160</div> 161<!-- endheading2div --> 162 163 164<div class="tablewrapcrystaldatalong"> 165<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"> 166<colgroup span="2"> 167<col width="50%"></col> 168<col width="50%"></col> 169</colgroup> 170<tr><td width="50%" class="tabledata" >C<sub>20</sub>H<sub>14</sub>Cl<sub>4</sub>O</td><td width="50%" class="tabledata" ><i>Z</i> = 8</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 412.11</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 1680</td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>b</i><i>c</i><i>a</i></td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.488 Mg m<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Hall symbol: -P 2ac 2ab</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> = 14.469 (2) Å</td><td width="50%" class="tabledata" >µ = 0.65 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 8.0602 (12) Å</td><td width="50%" class="tabledata" ><i>T</i> = 293 (2) K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 31.554 (4) Å</td><td width="50%" class="tabledata" >Bar, yellow</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 3679.9 (9) Å<sup>3</sup></td><td width="50%" class="tabledata" >0.20 × 0.15 × 0.10 mm</td></tr></table><!-- endtabledatatable --> 171</div> 172<!-- endtablewrapcrystaldatalongdiv --> 173 174<div class="tablewrapdatacollectionlong"> 175<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"> 176<colgroup span="2"> 177<col width="50%"></col> 178<col width="50%"></col> 179</colgroup> 180<tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector <br />diffractometer</td><td width="50%" class="tabledata" >4570 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >2735 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> = 0.053</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 293(2) K</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span><sub>max</sub> = 28.4º</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> = 1.3º</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 1997)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">−</span>19→18</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.881, <i>T</i><sub>max</sub> = 0.938</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">−</span>10→10</td></tr><tr><td width="50%" class="tabledata" >21985 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">−</span>19→42</td></tr></table><!-- endtabledatatable --> 181</div> 182<!-- endtablewrapdatacollectionlongdiv --> 183 184<div class="tablewraprefinementdatalong"> 185<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"> 186<colgroup span="2"> 187<col width="50%"></col> 188<col width="50%"></col> 189</colgroup> 190<tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</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>)] = 0.050</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.118</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>) + (0.0381<i>P</i>)<sup>2</sup> + 1.6278<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>S</i> = 1.03</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" >4570 reflections</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.24 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >226 parameters</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.28 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr></table><!-- endtabledatatable --> 191</div> 192<!-- endtablewraprefinementdatalongdiv --> 193 194<div class="tablewrapcrystaldatashort"> 195<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"> 196<colgroup span="2"> 197<col width="50%"></col> 198<col width="50%"></col> 199</colgroup> 200<tr><td width="50%" class="tabledata" >C<sub>20</sub>H<sub>14</sub>Cl<sub>4</sub>O</td><td width="50%" class="tabledata" ><i>V</i> = 3679.9 (9) Å<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 412.11</td><td width="50%" class="tabledata" ><i>Z</i> = 8</td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>b</i><i>c</i><i>a</i></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>a</i> = 14.469 (2) Å</td><td width="50%" class="tabledata" >µ = 0.65 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 8.0602 (12) Å</td><td width="50%" class="tabledata" ><i>T</i> = 293 (2) K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 31.554 (4) Å</td><td width="50%" class="tabledata" >0.20 × 0.15 × 0.10 mm</td></tr></table><!-- endtabledatatable --> 201</div> 202<!-- endtablewrapcrystaldatashortdiv --> 203 204<div class="tablewrapdatacollectionshort"> 205<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"> 206<colgroup span="2"> 207<col width="50%"></col> 208<col width="50%"></col> 209</colgroup> 210<tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector <br />diffractometer</td><td width="50%" class="tabledata" >4570 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 1997)</td><td width="50%" class="tabledata" >2735 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> = 0.881, <i>T</i><sub>max</sub> = 0.938</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.053</td></tr><tr><td width="50%" class="tabledata" >21985 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable --> 211</div> 212<!-- endtablewrapdatacollectionshortdiv --> 213 214<div class="tablewraprefinementdatashort"> 215<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"> 216<colgroup span="2"> 217<col width="50%"></col> 218<col width="50%"></col> 219</colgroup> 220<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>)] = 0.050</td><td width="50%" class="tabledata" >226 parameters</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.118</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> = 0.24 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >4570 reflections</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.28 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr></table><!-- endtabledatatable --> 221</div> 222<!-- endtablewraprefinementdatashortdiv --> 223<div class="specialdetails"> 224 225<div class="tablewrap"> 226<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 227<table style="table-layout:fixed" width="100%" class="tabledata"> 228<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) 229are estimated using the full covariance matrix. The cell e.s.d.'s are taken 230into account individually in the estimation of e.s.d.'s in distances, angles 231and torsion angles; correlations between e.s.d.'s in cell parameters are only 232used when they are defined by crystal symmetry. An approximate (isotropic) 233treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. 234planes.</p></td></tr> 235<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 236<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional 237<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for 238negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> > 239<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>. 240and is not relevant to the choice of reflections for refinement. 241<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large 242as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be 243even larger.</p></td></tr></table> 244</div> 245 246</div> 247<!-- endspecialdetailsdiv --> 248 249<div class="tablewrapcoords"> 250<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" ><span style="font-family:Times">−</span>0.37152 (7)</td><td class="tabledata" >0.07869 (15)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.49524 (3)</td><td class="tabledata" >0.1044 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl2</td><td class="tabledata" ><span style="font-family:Times">−</span>0.51233 (4)</td><td class="tabledata" >0.04759 (9)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.33808 (2)</td><td class="tabledata" >0.05594 (19)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl3</td><td class="tabledata" >0.06595 (6)</td><td class="tabledata" >0.60906 (12)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.04572 (3)</td><td class="tabledata" >0.0852 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl4</td><td class="tabledata" ><span style="font-family:Times">−</span>0.21635 (6)</td><td class="tabledata" >0.20911 (12)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.08713 (2)</td><td class="tabledata" >0.0825 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" ><span style="font-family:Times">−</span>0.36351 (10)</td><td class="tabledata" >0.3253 (2)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.22630 (5)</td><td class="tabledata" >0.0557 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" ><span style="font-family:Times">−</span>0.42738 (15)</td><td class="tabledata" >0.1234 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.37207 (8)</td><td class="tabledata" >0.0468 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" ><span style="font-family:Times">−</span>0.43315 (18)</td><td class="tabledata" >0.0787 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.41435 (8)</td><td class="tabledata" >0.0578 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.4804</td><td class="tabledata" >0.0098</td><td class="tabledata" ><span style="font-family:Times">−</span>0.4238</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" ><span style="font-family:Times">−</span>0.36783 (19)</td><td class="tabledata" >0.1381 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.44228 (9)</td><td class="tabledata" >0.0635 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" ><span style="font-family:Times">−</span>0.29917 (19)</td><td class="tabledata" >0.2442 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.42879 (9)</td><td class="tabledata" >0.0663 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2572</td><td class="tabledata" >0.2881</td><td class="tabledata" ><span style="font-family:Times">−</span>0.4481</td><td class="tabledata" >0.080*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" ><span style="font-family:Times">−</span>0.29343 (17)</td><td class="tabledata" >0.2844 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.38653 (9)</td><td class="tabledata" >0.0592 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2465</td><td class="tabledata" >0.3550</td><td class="tabledata" ><span style="font-family:Times">−</span>0.3776</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" ><span style="font-family:Times">−</span>0.35581 (16)</td><td class="tabledata" >0.2229 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.35643 (8)</td><td class="tabledata" >0.0466 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" ><span style="font-family:Times">−</span>0.34846 (15)</td><td class="tabledata" >0.2620 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.31106 (8)</td><td class="tabledata" >0.0461 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.4041</td><td class="tabledata" >0.2752</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2967</td><td class="tabledata" >0.055*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" ><span style="font-family:Times">−</span>0.27162 (14)</td><td class="tabledata" >0.2811 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.28761 (8)</td><td class="tabledata" >0.0419 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" ><span style="font-family:Times">−</span>0.17413 (14)</td><td class="tabledata" >0.2600 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.30424 (8)</td><td class="tabledata" >0.0499 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1571</td><td class="tabledata" >0.3581</td><td class="tabledata" ><span style="font-family:Times">−</span>0.3202</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1727</td><td class="tabledata" >0.1661</td><td class="tabledata" ><span style="font-family:Times">−</span>0.3235</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" ><span style="font-family:Times">−</span>0.10328 (15)</td><td class="tabledata" >0.2324 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.26939 (8)</td><td class="tabledata" >0.0502 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1142</td><td class="tabledata" >0.1261</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2559</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0417</td><td class="tabledata" >0.2310</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2815</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" ><span style="font-family:Times">−</span>0.11002 (15)</td><td class="tabledata" >0.3693 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.23677 (8)</td><td class="tabledata" >0.0457 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0612</td><td class="tabledata" >0.3563</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2160</td><td class="tabledata" >0.055*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11B</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1020</td><td class="tabledata" >0.4760</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2505</td><td class="tabledata" >0.055*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" ><span style="font-family:Times">−</span>0.20266 (14)</td><td class="tabledata" >0.3642 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.21491 (8)</td><td class="tabledata" >0.0412 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" ><span style="font-family:Times">−</span>0.28552 (15)</td><td class="tabledata" >0.3230 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.24158 (7)</td><td class="tabledata" >0.0423 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" ><span style="font-family:Times">−</span>0.21556 (16)</td><td class="tabledata" >0.3858 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.17333 (8)</td><td class="tabledata" >0.0466 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2751</td><td class="tabledata" >0.3680</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1632</td><td class="tabledata" >0.056*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" ><span style="font-family:Times">−</span>0.14545 (15)</td><td class="tabledata" >0.4349 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.14198 (8)</td><td class="tabledata" >0.0443 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" ><span style="font-family:Times">−</span>0.08247 (16)</td><td class="tabledata" >0.5614 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.15088 (8)</td><td class="tabledata" >0.0512 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0840</td><td class="tabledata" >0.6112</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1775</td><td class="tabledata" >0.061*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" ><span style="font-family:Times">−</span>0.01834 (18)</td><td class="tabledata" >0.6150 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.12186 (8)</td><td class="tabledata" >0.0554 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17A</td><td class="tabledata" >0.0227</td><td class="tabledata" >0.6995</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1288</td><td class="tabledata" >0.067*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" ><span style="font-family:Times">−</span>0.01524 (17)</td><td class="tabledata" >0.5426 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.08242 (8)</td><td class="tabledata" >0.0539 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" ><span style="font-family:Times">−</span>0.07653 (18)</td><td class="tabledata" >0.4177 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.07173 (8)</td><td class="tabledata" >0.0555 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0746</td><td class="tabledata" >0.3691</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0450</td><td class="tabledata" >0.067*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" ><span style="font-family:Times">−</span>0.14056 (17)</td><td class="tabledata" >0.3665 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.10137 (8)</td><td class="tabledata" >0.0490 (6)</td><td class="tabledata" ></td></tr></table> 251</div> 252<!-- endtablewrapcoordsdiv --> 253<div class="tablewrapadps"> 254<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" >0.1071 (7)</td><td class="tabledata" >0.1580 (10)</td><td class="tabledata" >0.0482 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0068 (7)</td><td class="tabledata" >0.0000 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0108 (5)</td></tr><tr><td class="tabledata" >Cl2</td><td class="tabledata" >0.0381 (3)</td><td class="tabledata" >0.0687 (4)</td><td class="tabledata" >0.0610 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0027 (3)</td><td class="tabledata" >0.0010 (3)</td><td class="tabledata" >0.0002 (3)</td></tr><tr><td class="tabledata" >Cl3</td><td class="tabledata" >0.0747 (5)</td><td class="tabledata" >0.1149 (7)</td><td class="tabledata" >0.0660 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0291 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0131 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0144 (5)</td></tr><tr><td class="tabledata" >Cl4</td><td class="tabledata" >0.0959 (6)</td><td class="tabledata" >0.0945 (6)</td><td class="tabledata" >0.0572 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0482 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0024 (4)</td><td class="tabledata" >0.0122 (4)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0313 (9)</td><td class="tabledata" >0.0847 (14)</td><td class="tabledata" >0.0509 (10)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0009 (8)</td><td class="tabledata" >0.0073 (8)</td><td class="tabledata" >0.0041 (10)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.0355 (13)</td><td class="tabledata" >0.0554 (16)</td><td class="tabledata" >0.0497 (15)</td><td class="tabledata" >0.0080 (11)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0013 (11)</td><td class="tabledata" >0.0045 (12)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0506 (16)</td><td class="tabledata" >0.0682 (19)</td><td class="tabledata" >0.0546 (17)</td><td class="tabledata" >0.0054 (13)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0080 (13)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0023 (14)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0559 (17)</td><td class="tabledata" >0.090 (2)</td><td class="tabledata" >0.0445 (15)</td><td class="tabledata" >0.0099 (16)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0043 (14)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0017 (15)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0524 (16)</td><td class="tabledata" >0.093 (2)</td><td class="tabledata" >0.0531 (17)</td><td class="tabledata" >0.0033 (16)</td><td class="tabledata" >0.0063 (14)</td><td class="tabledata" >0.0141 (16)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0459 (15)</td><td class="tabledata" >0.077 (2)</td><td class="tabledata" >0.0549 (17)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0076 (13)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0001 (13)</td><td class="tabledata" >0.0080 (15)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0355 (12)</td><td class="tabledata" >0.0555 (15)</td><td class="tabledata" >0.0488 (15)</td><td class="tabledata" >0.0069 (11)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0019 (11)</td><td class="tabledata" >0.0027 (12)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0335 (12)</td><td class="tabledata" >0.0547 (15)</td><td class="tabledata" >0.0501 (15)</td><td class="tabledata" >0.0002 (10)</td><td class="tabledata" >0.0026 (11)</td><td class="tabledata" >0.0034 (12)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0331 (12)</td><td class="tabledata" >0.0459 (14)</td><td class="tabledata" >0.0468 (14)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0012 (10)</td><td class="tabledata" >0.0041 (10)</td><td class="tabledata" >0.0056 (11)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0331 (12)</td><td class="tabledata" >0.0648 (17)</td><td class="tabledata" >0.0517 (15)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0026 (11)</td><td class="tabledata" >0.0061 (11)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0020 (13)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0318 (12)</td><td class="tabledata" >0.0576 (16)</td><td class="tabledata" >0.0612 (16)</td><td class="tabledata" >0.0049 (11)</td><td class="tabledata" >0.0045 (12)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0007 (13)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0316 (12)</td><td class="tabledata" >0.0537 (15)</td><td class="tabledata" >0.0518 (15)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0006 (11)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0006 (11)</td><td class="tabledata" >0.0023 (12)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0327 (12)</td><td class="tabledata" >0.0436 (14)</td><td class="tabledata" >0.0473 (14)</td><td class="tabledata" >0.0007 (10)</td><td class="tabledata" >0.0024 (11)</td><td class="tabledata" >0.0048 (11)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0331 (12)</td><td class="tabledata" >0.0458 (14)</td><td class="tabledata" >0.0481 (14)</td><td class="tabledata" >0.0018 (10)</td><td class="tabledata" >0.0034 (11)</td><td class="tabledata" >0.0096 (11)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0340 (12)</td><td class="tabledata" >0.0552 (15)</td><td class="tabledata" >0.0507 (15)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0003 (11)</td><td class="tabledata" >0.0016 (11)</td><td class="tabledata" >0.0050 (12)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.0370 (12)</td><td class="tabledata" >0.0527 (15)</td><td class="tabledata" >0.0431 (14)</td><td class="tabledata" >0.0021 (11)</td><td class="tabledata" >0.0027 (11)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0019 (12)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.0490 (14)</td><td class="tabledata" >0.0575 (16)</td><td class="tabledata" >0.0471 (15)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0007 (12)</td><td class="tabledata" >0.0020 (12)</td><td class="tabledata" >0.0047 (13)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.0513 (15)</td><td class="tabledata" >0.0566 (17)</td><td class="tabledata" >0.0583 (17)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0101 (13)</td><td class="tabledata" >0.0042 (13)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0005 (14)</td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.0484 (14)</td><td class="tabledata" >0.0633 (17)</td><td class="tabledata" >0.0499 (16)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0018 (13)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0033 (12)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0111 (14)</td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.0629 (17)</td><td class="tabledata" >0.0642 (18)</td><td class="tabledata" >0.0393 (14)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0059 (14)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0008 (12)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0001 (13)</td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" >0.0487 (14)</td><td class="tabledata" >0.0513 (16)</td><td class="tabledata" >0.0469 (15)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0062 (12)</td><td class="tabledata" >0.0052 (12)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0013 (12)</td></tr></table> 255</div> 256<!-- endtablewrapadpsdiv --> 257<div class="tablewrapgeomlong"> 258<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"> 259<colgroup span="4"> 260<col width="30%"></col> 261<col width="20%"></col> 262<col width="30%"></col> 263<col width="20%"></col> 264</colgroup> 265<tr><td width="30%" class="tabledata" >Cl1—C3</td><td width="20%" class="tabledata" >1.739 (3)</td><td width="30%" class="tabledata" >C9—H9B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >Cl2—C1</td><td width="20%" class="tabledata" >1.742 (2)</td><td width="30%" class="tabledata" >C10—C11</td><td width="20%" class="tabledata" >1.512 (3)</td></tr><tr><td width="30%" class="tabledata" >Cl3—C18</td><td width="20%" class="tabledata" >1.735 (3)</td><td width="30%" class="tabledata" >C10—H10A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >Cl4—C20</td><td width="20%" class="tabledata" >1.736 (3)</td><td width="30%" class="tabledata" >C10—H10B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >O1—C13</td><td width="20%" class="tabledata" >1.227 (2)</td><td width="30%" class="tabledata" >C11—C12</td><td width="20%" class="tabledata" >1.508 (3)</td></tr><tr><td width="30%" class="tabledata" >C1—C2</td><td width="20%" class="tabledata" >1.384 (3)</td><td width="30%" class="tabledata" >C11—H11A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C1—C6</td><td width="20%" class="tabledata" >1.400 (3)</td><td width="30%" class="tabledata" >C11—H11B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C2—C3</td><td width="20%" class="tabledata" >1.378 (4)</td><td width="30%" class="tabledata" >C12—C14</td><td width="20%" class="tabledata" >1.337 (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" >C12—C13</td><td width="20%" class="tabledata" >1.502 (3)</td></tr><tr><td width="30%" class="tabledata" >C3—C4</td><td width="20%" class="tabledata" >1.378 (4)</td><td width="30%" class="tabledata" >C14—C15</td><td width="20%" class="tabledata" >1.471 (3)</td></tr><tr><td width="30%" class="tabledata" >C4—C5</td><td width="20%" class="tabledata" >1.375 (4)</td><td width="30%" class="tabledata" >C14—H14A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C4—H4A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C15—C16</td><td width="20%" class="tabledata" >1.396 (3)</td></tr><tr><td width="30%" class="tabledata" >C5—C6</td><td width="20%" class="tabledata" >1.401 (3)</td><td width="30%" class="tabledata" >C15—C20</td><td width="20%" class="tabledata" >1.397 (3)</td></tr><tr><td width="30%" class="tabledata" >C5—H5A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C16—C17</td><td width="20%" class="tabledata" >1.373 (3)</td></tr><tr><td width="30%" class="tabledata" >C6—C7</td><td width="20%" class="tabledata" >1.470 (3)</td><td width="30%" class="tabledata" >C16—H16A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C7—C8</td><td width="20%" class="tabledata" >1.345 (3)</td><td width="30%" class="tabledata" >C17—C18</td><td width="20%" class="tabledata" >1.375 (4)</td></tr><tr><td width="30%" class="tabledata" >C7—H7A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C17—H17A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C8—C13</td><td width="20%" class="tabledata" >1.504 (3)</td><td width="30%" class="tabledata" >C18—C19</td><td width="20%" class="tabledata" >1.383 (4)</td></tr><tr><td width="30%" class="tabledata" >C8—C9</td><td width="20%" class="tabledata" >1.515 (3)</td><td width="30%" class="tabledata" >C19—C20</td><td width="20%" class="tabledata" >1.380 (3)</td></tr><tr><td width="30%" class="tabledata" >C9—C10</td><td width="20%" class="tabledata" >1.520 (3)</td><td width="30%" class="tabledata" >C19—H19A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C9—H9A</td><td width="20%" class="tabledata" >0.9700</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" >C2—C1—C6</td><td width="20%" class="tabledata" >122.2 (2)</td><td width="30%" class="tabledata" >H10A—C10—H10B</td><td width="20%" class="tabledata" >108.2</td></tr><tr><td width="30%" class="tabledata" >C2—C1—Cl2</td><td width="20%" class="tabledata" >117.4 (2)</td><td width="30%" class="tabledata" >C12—C11—C10</td><td width="20%" class="tabledata" >110.4 (2)</td></tr><tr><td width="30%" class="tabledata" >C6—C1—Cl2</td><td width="20%" class="tabledata" >120.4 (2)</td><td width="30%" class="tabledata" >C12—C11—H11A</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >C3—C2—C1</td><td width="20%" class="tabledata" >119.0 (3)</td><td width="30%" class="tabledata" >C10—C11—H11A</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td…
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