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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="./bi2291.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2291sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2291sup1&Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./bi2291Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./bi2291sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./bi2291checkcif.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=tricyclohexyl%20or%20(piperidine%20and%20dithiocarboxylato)%20or%20tin&from=bi2291" ><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="./bi2291contents.gif" alt="bi2291 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, m1035 [ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808021909">doi:10.1107/S1600536808021909</a></font> ]</p></div> 22<h3>Tricyclohexyl(piperidine-1-dithiocarboxylato-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif" /><span class="it"><i>S</i></span>)tin(IV)</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Hao,%20L.">L. Hao</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Mu,%20C.">C. Mu</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Kong,%20B.">B. Kong</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>In the title compound, [Sn(C<span class="inf"><sub>6</sub></span>H<span class="inf"><sub>11</sub></span>)<span class="inf"><sub>3</sub></span>(C<span class="inf"><sub>6</sub></span>H<span class="inf"><sub>10</sub></span>NS<span class="inf"><sub>2</sub></span>)], the Sn<span class="sup"><sup>IV</sup></span> atom is tetracoordinated by three C atoms from cyclohexyl groups and one S atom from a piperidinedithiocarboxylate anion. The coordination geometry is distorted tetrahedral, with Sn-C bond lengths in the range 2.133 (6)-2.188 (6) Å and with an Sn-S bond length of 2.4516 (19) Å. The nonbonded S atom of the piperidinedithiocarboxylate anion makes an Sn<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />S contact of 3.174 (3) Å.</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">Tricyclohexyl(piperidine-1-dithiocarboxylato-<span style="font-family:Times">κ</span>S)tin(IV) </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</ul></li> 51<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li> 52<li class="publreferences"><a title="References" href="#publreferences">References</a></li> 53</ul> 54</div> 55<!-- endcontentslistdiv --> 56 57<div class="comment"> 58<a name="comment"></a> 59<div class="heading2"> 60Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 61</div> 62<!-- endheading2div --><p>Organotin esters of thiocarboxylic acids are widely used as biocides, 63fungicides and homogeneous catalysts in industry (Church & Halvorson, 641959; 65Chung <i>et al.</i>, 1971). Recently, pharmaceutical properties of 66organotin 67esters of carboxylic acids have been investigated for their anti-tumour 68activity (Okabe & Oya, 2000; Serre <i>et al.</i>, 2005). 69Studies on organotin 70compounds containing carboxylate ligands with additional donor atoms 71(<i>e.g.</i> N, O, or S) that are available for coordination to the Sn atom 72have revealed that new structural types may lead to different activities 73(Pocker & Fong, 1980; Scapin <i>et al.</i>, 1997).</p> 74</div> 75<!-- endcommentdiv --> 76 77 78<div class="relatedliterature"> 79<a name="relatedliterature"></a> 80<div class="heading2"> 81Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 82</div> 83<!-- endheading2div --><p>For related literature, see: Church & Halvorson (1959); Chung <i>et 84al.</i> 85(1971); Okabe & Oya (2000); Serre <i>et al.</i> (2005); 86Pocker & Fong (1980); 87Scapin <i>et al.</i> (1997).</p> 88</div> 89<!-- endrelatedliteraturediv --> 90 91 92<div class="experimental"> 93<a name="experimental"></a> 94<div class="heading2"> 95Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 96</div> 97<!-- endheading2div --><p>A mixture of tricyclohexyltin bromide (0.5 mmol) and piperidinothiocarboxylic 98acid (0.5 mmol) in 20 ml methanol solution was refluxed for one hour. The 99resulting filtrate was evaporated at room temperature for three days. 100Colourless crystals were obtained with a yield of 21%. Elemental analysis 101calculated: C 54.50, H 8.14, N 2.65%; found: C 54.44, H 8.12, N 2.58%.</p> 102</div> 103<!-- endexperimentaldiv --> 104 105 106<div class="refinement"> 107<a name="refinement"></a> 108<div class="heading2"> 109Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 110</div> 111<!-- endheading2div --><p>All H atoms were placed in calculated positions with C—H = 0.97 or 0.98 Å 112and refined as riding with <i>U</i><sub>iso</sub>(H) = 1.2<i>U</i><sub>eq</sub>(C). The 1,2 and 1131,3 C—C distances in all cyclohexane rings were restrained to be equivalent 114with an esd of 0.01 Å.</p> 115</div> 116<!-- endrefinementdiv --> 117 118 119<div class="computingdetails"> 120<a name="computingdetails"></a> 121<div class="heading2"> 122Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 123</div> 124<!-- endheading2div --><p>Data collection: <i>APEX2</i> (Bruker, 2004); cell refinement: <i>SAINT-Plus</i> (Bruker, 2001); data reduction: <i>SAINT-Plus</i> (Bruker, 2001); 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> 125</div> 126<!-- endcomputingdetailsdiv --> 127 128 129<div class="schemes"> 130<a href="./bi2291scheme1.gif"></a> 131</div> 132<!-- endschemesdiv --> 133 134<div class="figures"> 135 136<div class="tablewrap"> 137<a name="figures"></a> 138<div class="heading2"> 139Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 140</div> 141<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs"> 142<colgroup span="2"> 143<col width="110"></col> 144<col></col> 145</colgroup> 146<tr><td class="nodecs" align="center" width="110"> 147<a href="./bi2291fig1.html"><img width="100" src="./bi2291fig1thm.gif" alt="[Figure 1]" align="middle"/></a> 148</td><td class="nodecs" valign="middle" > 149<font size="2">Fig. 1. The molecular structure of the title compound, with 30% probability 150displacement ellipsoids for the non-H atoms.</font> 151</td></tr> 152</table> 153</div> 154 155</div> 156<!-- endfiguresdiv --> 157 158<div class="datablock1"> 159 160 161<div class="heading2"> 162<a name="chemicalname1"></a>Tricyclohexyl(piperidine-1-dithiocarboxylato-<span style="font-family:Times">κ</span>S)tin(IV) <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 163</div> 164<!-- endheading2div --> 165 166 167<div class="tablewrapcrystaldatalong"> 168<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"> 169<colgroup span="2"> 170<col width="50%"></col> 171<col width="50%"></col> 172</colgroup> 173<tr><td width="50%" class="tabledata" >[Sn(C<sub>6</sub>H<sub>11</sub>)<sub>3</sub>(C<sub>6</sub>H<sub>10</sub>NS<sub>2</sub>)]</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 1104</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 528.40</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.353 Mg m<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></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" >Hall symbol: -P 2ybc</td><td width="50%" class="tabledata" >Cell parameters from 4846 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 17.227 (8) Å</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span> = 1.3–25.9º</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 7.676 (4) Å</td><td width="50%" class="tabledata" >µ = 1.16 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 20.827 (10) Å</td><td width="50%" class="tabledata" ><i>T</i> = 295 (2) K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">β</span> = 109.598 (8)º</td><td width="50%" class="tabledata" >Block, colorless</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 2594 (2) Å<sup>3</sup></td><td width="50%" class="tabledata" >0.26 × 0.20 × 0.12 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 4</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable --> 174</div> 175<!-- endtablewrapcrystaldatalongdiv --> 176 177<div class="tablewrapdatacollectionlong"> 178<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"> 179<colgroup span="2"> 180<col width="50%"></col> 181<col width="50%"></col> 182</colgroup> 183<tr><td width="50%" class="tabledata" >Bruker APEXII CCD <br />diffractometer</td><td width="50%" class="tabledata" >4846 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >3085 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> = 0.081</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 295(2) K</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span><sub>max</sub> = 25.7º</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, 2001)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">−</span>21→21</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.753, <i>T</i><sub>max</sub> = 0.874</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" >22395 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">−</span>25→25</td></tr></table><!-- endtabledatatable --> 184</div> 185<!-- endtablewrapdatacollectionlongdiv --> 186 187<div class="tablewraprefinementdatalong"> 188<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"> 189<colgroup span="2"> 190<col width="50%"></col> 191<col width="50%"></col> 192</colgroup> 193<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>)] = 0.053</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>) = 0.141</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>) + (0.0663<i>P</i>)<sup>2</sup>] <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> = 1.04</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" >4846 reflections</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.76 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >253 parameters</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.66 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >36 restraints</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable --> 194</div> 195<!-- endtablewraprefinementdatalongdiv --> 196 197<div class="tablewrapcrystaldatashort"> 198<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"> 199<colgroup span="2"> 200<col width="50%"></col> 201<col width="50%"></col> 202</colgroup> 203<tr><td width="50%" class="tabledata" >[Sn(C<sub>6</sub>H<sub>11</sub>)<sub>3</sub>(C<sub>6</sub>H<sub>10</sub>NS<sub>2</sub>)]</td><td width="50%" class="tabledata" ><i>V</i> = 2594 (2) Å<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 528.40</td><td width="50%" class="tabledata" ><i>Z</i> = 4</td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</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> = 17.227 (8) Å</td><td width="50%" class="tabledata" >µ = 1.16 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 7.676 (4) Å</td><td width="50%" class="tabledata" ><i>T</i> = 295 (2) K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 20.827 (10) Å</td><td width="50%" class="tabledata" >0.26 × 0.20 × 0.12 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">β</span> = 109.598 (8)º</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable --> 204</div> 205<!-- endtablewrapcrystaldatashortdiv --> 206 207<div class="tablewrapdatacollectionshort"> 208<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"> 209<colgroup span="2"> 210<col width="50%"></col> 211<col width="50%"></col> 212</colgroup> 213<tr><td width="50%" class="tabledata" >Bruker APEXII CCD <br />diffractometer</td><td width="50%" class="tabledata" >4846 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2001)</td><td width="50%" class="tabledata" >3085 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> = 0.753, <i>T</i><sub>max</sub> = 0.874</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.081</td></tr><tr><td width="50%" class="tabledata" >22395 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable --> 214</div> 215<!-- endtablewrapdatacollectionshortdiv --> 216 217<div class="tablewraprefinementdatashort"> 218<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"> 219<colgroup span="2"> 220<col width="50%"></col> 221<col width="50%"></col> 222</colgroup> 223<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>)] = 0.053</td><td width="50%" class="tabledata" >36 restraints</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.141</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.04</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.76 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >4846 reflections</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.66 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >253 parameters</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable --> 224</div> 225<!-- endtablewraprefinementdatashortdiv --> 226<div class="specialdetails"> 227 228<div class="tablewrap"> 229<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 230<table style="table-layout:fixed" width="100%" class="tabledata"> 231<tr><td class="tabledata"><p><b>Geometry</b>. All esds (except the esd in the dihedral angle between two l.s. planes) 232 are estimated using the full covariance matrix. The cell esds are taken 233 into account individually in the estimation of esds in distances, angles 234 and torsion angles; correlations between esds in cell parameters are only 235 used when they are defined by crystal symmetry. An approximate (isotropic) 236 treatment of cell esds is used for estimating esds involving l.s. planes.</p></td></tr> 237<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 238<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional 239<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for 240negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> > 241<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>. 242and is not relevant to the choice of reflections for refinement. 243<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large 244as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be 245even larger.</p></td></tr></table> 246</div> 247 248</div> 249<!-- endspecialdetailsdiv --> 250 251<div class="tablewrapcoords"> 252<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" >Sn1</td><td class="tabledata" >0.21447 (3)</td><td class="tabledata" >0.20684 (5)</td><td class="tabledata" >0.93872 (2)</td><td class="tabledata" >0.05978 (19)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S1</td><td class="tabledata" >0.29048 (10)</td><td class="tabledata" >0.4803 (2)</td><td class="tabledata" >0.97369 (9)</td><td class="tabledata" >0.0736 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S2</td><td class="tabledata" >0.40599 (12)</td><td class="tabledata" >0.1842 (2)</td><td class="tabledata" >1.02151 (12)</td><td class="tabledata" >0.0911 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.4422 (3)</td><td class="tabledata" >0.5166 (7)</td><td class="tabledata" >1.0553 (3)</td><td class="tabledata" >0.0670 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.2069 (3)</td><td class="tabledata" >0.0560 (7)</td><td class="tabledata" >1.0235 (3)</td><td class="tabledata" >0.0602 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1A</td><td class="tabledata" >0.2511</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0307</td><td class="tabledata" >1.0336</td><td class="tabledata" >0.072*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.1285 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0421 (8)</td><td class="tabledata" >1.0036 (3)</td><td class="tabledata" >0.082 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" >0.1246</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1152</td><td class="tabledata" >0.9646</td><td class="tabledata" >0.098*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2B</td><td class="tabledata" >0.0828</td><td class="tabledata" >0.0393</td><td class="tabledata" >0.9900</td><td class="tabledata" >0.098*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.1217 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1548 (9)</td><td class="tabledata" >1.0610 (4)</td><td class="tabledata" >0.102 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3A</td><td class="tabledata" >0.0680</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2103</td><td class="tabledata" >1.0470</td><td class="tabledata" >0.122*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3B</td><td class="tabledata" >0.1632</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2456</td><td class="tabledata" >1.0709</td><td class="tabledata" >0.122*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.1330 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0499 (10)</td><td class="tabledata" >1.1237 (4)</td><td class="tabledata" >0.104 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4A</td><td class="tabledata" >0.0876</td><td class="tabledata" >0.0315</td><td class="tabledata" >1.1153</td><td class="tabledata" >0.125*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4B</td><td class="tabledata" >0.1322</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1267</td><td class="tabledata" >1.1604</td><td class="tabledata" >0.125*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.2108 (5)</td><td class="tabledata" >0.0466 (10)</td><td class="tabledata" >1.1443 (3)</td><td class="tabledata" >0.101 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5A</td><td class="tabledata" >0.2562</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0355</td><td class="tabledata" >1.1591</td><td class="tabledata" >0.121*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5B</td><td class="tabledata" >0.2136</td><td class="tabledata" >0.1204</td><td class="tabledata" >1.1829</td><td class="tabledata" >0.121*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.2207 (4)</td><td class="tabledata" >0.1582 (8)</td><td class="tabledata" >1.0879 (3)</td><td class="tabledata" >0.0805 (19)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6A</td><td class="tabledata" >0.1816</td><td class="tabledata" >0.2537</td><td class="tabledata" >1.0788</td><td class="tabledata" >0.097*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6B</td><td class="tabledata" >0.2757</td><td class="tabledata" >0.2074</td><td class="tabledata" >1.1025</td><td class="tabledata" >0.097*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.2408 (6)</td><td class="tabledata" >0.0636 (8)</td><td class="tabledata" >0.8607 (4)</td><td class="tabledata" >0.109 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" >0.1857</td><td class="tabledata" >0.0637</td><td class="tabledata" >0.8261</td><td class="tabledata" >0.131*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.2528 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1148 (9)</td><td class="tabledata" >0.8691 (5)</td><td class="tabledata" >0.161 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8A</td><td class="tabledata" >0.2072</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1634</td><td class="tabledata" >0.8806</td><td class="tabledata" >0.193*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8B</td><td class="tabledata" >0.3025</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1345</td><td class="tabledata" >0.9077</td><td class="tabledata" >0.193*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.2603 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2145 (9)</td><td class="tabledata" >0.8092 (5)</td><td class="tabledata" >0.125 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" >0.2824</td><td class="tabledata" ><span style="font-family:Times">−</span>0.3296</td><td class="tabledata" >0.8239</td><td class="tabledata" >0.150*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" >0.2062</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2284</td><td class="tabledata" >0.7751</td><td class="tabledata" >0.150*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.3153 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1220 (10)</td><td class="tabledata" >0.7786 (5)</td><td class="tabledata" >0.153 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" >0.3715</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1293</td><td class="tabledata" >0.8098</td><td class="tabledata" >0.184*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" >0.3131</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1813</td><td class="tabledata" >0.7369</td><td class="tabledata" >0.184*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.2952 (7)</td><td class="tabledata" >0.0542 (11)</td><td class="tabledata" >0.7636 (4)</td><td class="tabledata" >0.146 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" >0.2438</td><td class="tabledata" >0.0607</td><td class="tabledata" >0.7257</td><td class="tabledata" >0.175*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11B</td><td class="tabledata" >0.3376</td><td class="tabledata" >0.1075</td><td class="tabledata" >0.7490</td><td class="tabledata" >0.175*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.2866 (4)</td><td class="tabledata" >0.1581 (8)</td><td class="tabledata" >0.8223 (3)</td><td class="tabledata" >0.083 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12A</td><td class="tabledata" >0.3410</td><td class="tabledata" >0.1873</td><td class="tabledata" >0.8533</td><td class="tabledata" >0.099*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12B</td><td class="tabledata" >0.2581</td><td class="tabledata" >0.2662</td><td class="tabledata" >0.8049</td><td class="tabledata" >0.099*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0980 (4)</td><td class="tabledata" >0.3417 (7)</td><td class="tabledata" >0.8883 (3)</td><td class="tabledata" >0.0646 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13A</td><td class="tabledata" >0.0558</td><td class="tabledata" >0.2509</td><td class="tabledata" >0.8735</td><td class="tabledata" >0.078*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0716 (4)</td><td class="tabledata" >0.4589 (8)</td><td class="tabledata" >0.9331 (3)</td><td class="tabledata" >0.0723 (18)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14A</td><td class="tabledata" >0.1141</td><td class="tabledata" >0.5457</td><td class="tabledata" >0.9522</td><td class="tabledata" >0.087*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14B</td><td class="tabledata" >0.0654</td><td class="tabledata" >0.3919</td><td class="tabledata" >0.9706</td><td class="tabledata" >0.087*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0088 (4)</td><td class="tabledata" >0.5499 (9)</td><td class="tabledata" >0.8960 (3)</td><td class="tabledata" >0.089 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0529</td><td class="tabledata" >0.4647</td><td class="tabledata" >0.8829</td><td class="tabledata" >0.106*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15B</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0208</td><td class="tabledata" >0.6330</td><td class="tabledata" >0.9265</td><td class="tabledata" >0.106*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0060 (4)</td><td class="tabledata" >0.6428 (8)</td><td class="tabledata" >0.8339 (3)</td><td class="tabledata" >0.084 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0597</td><td class="tabledata" >0.6927</td><td class="tabledata" >0.8100</td><td class="tabledata" >0.101*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16B</td><td class="tabledata" >0.0335</td><td class="tabledata" >0.7374</td><td class="tabledata" >0.8473</td><td class="tabledata" >0.101*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.0175 (4)</td><td class="tabledata" >0.5240 (9)</td><td class="tabledata" >0.7877 (3)</td><td class="tabledata" >0.090 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17A</td><td class="tabledata" >0.0230</td><td class="tabledata" >0.5897</td><td class="tabledata" >0.7497</td><td class="tabledata" >0.108*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17B</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0254</td><td class="tabledata" >0.4377</td><td class="tabledata" >0.7697</td><td class="tabledata" >0.108*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.0983 (4)</td><td class="tabledata" >0.4331 (8)</td><td class="tabledata" >0.8250 (3)</td><td class="tabledata" >0.0762 (18)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18A</td><td class="tabledata" >0.1097</td><td class="tabledata" >0.3489</td><td class="tabledata" >0.7946</td><td class="tabledata" >0.091*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18B</td><td class="tabledata" >0.1423</td><td class="tabledata" >0.5185</td><td class="tabledata" >0.8370</td><td class="tabledata" >0.091*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.3871 (4)</td><td class="tabledata" >0.3993 (8)</td><td class="tabledata" >1.0215 (3)</td><td class="tabledata" >0.0638 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" >0.4243 (4)</td><td class="tabledata" >0.6994 (8)</td><td class="tabledata" >1.0636 (4)</td><td class="tabledata" >0.079 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H20A</td><td class="tabledata" >0.3724</td><td class="tabledata" >0.7314</td><td class="tabledata" >1.0293</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H20B</td><td class="tabledata" >0.4673</td><td class="tabledata" >0.7721</td><td class="tabledata" >1.0573</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C21</td><td class="tabledata" >0.4195 (6)</td><td class="tabledata" >0.7289 (11)</td><td class="tabledata" >1.1325 (5)</td><td class="tabledata" >0.112 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H21A</td><td class="tabledata" >0.3723</td><td class="tabledata" >0.6671</td><td class="tabledata" >1.1368</td><td class="tabledata" >0.135*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H21B</td><td class="tabledata" >0.4120</td><td class="tabledata" >0.8522</td><td class="tabledata" >1.1389</td><td class="tabledata" >0.135*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C22</td><td class="tabledata" >0.4978 (6)</td><td class="tabledata" >0.6655 (15)</td><td class="tabledata" >1.1871 (5)</td><td class="tabledata" >0.132 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H22A</td><td class="tabledata" >0.5428</td><td class="tabledata" >0.7433</td><td class="tabledata" >1.1887</td><td class="tabledata" >0.158*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H22B</td><td class="tabledata" >0.4901</td><td class="tabledata" >0.6700</td><td class="tabledata" >1.2311</td><td class="tabledata" >0.158*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C23</td><td class="tabledata" >0.5204 (5)</td><td class="tabledata" >0.4844 (13)</td><td class="tabledata" >1.1745 (4)</td><td class="tabledata" >0.112 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H23A</td><td class="tabledata" >0.4805</td><td class="tabledata" >0.4035</td><td class="tabledata" >1.1812</td><td class="tabledata" >0.135*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H23B</td><td class="tabledata" >0.5740</td><td class="tabledata" >0.4559</td><td class="tabledata" >1.2071</td><td class="tabledata" >0.135*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C24</td><td class="tabledata" >0.5228 (4)</td><td class="tabledata" >0.4648 (10)</td><td class="tabledata" >1.1035 (3)</td><td class="tabledata" >0.082 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H24A</td><td class="tabledata" >0.5658</td><td class="tabledata" >0.5379</td><td class="tabledata" >1.0975</td><td class="tabledata" >0.098*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H24B</td><td class="tabledata" >0.5345</td><td class="tabledata" >0.3447</td><td class="tabledata" >1.0954</td><td class="tabledata" >0.098*</td><td class="tabledata" ></td></tr></table> 253</div> 254<!-- endtablewrapcoordsdiv --> 255<div class="tablewrapadps"> 256<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" >Sn1</td><td class="tabledata" >0.0764 (3)</td><td class="tabledata" >0.0486 (3)</td><td class="tabledata" >0.0632 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0086 (2)</td><td class="tabledata" >0.0351 (2)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0032 (2)</td></tr><tr><td class="tabledata" >S1</td><td class="tabledata" >0.0691 (10)</td><td class="tabledata" >0.0512 (9)</td><td class="tabledata" >0.0971 (13)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0085 (8)</td><td class="tabledata" >0.0233 (9)</td><td class="tabledata" >0.0023 (9)</td></tr><tr><td class="tabledata" >S2</td><td class="tabledata" >0.0931 (13)</td><td class="tabledata" >0.0608 (11)</td><td class="tabledata" >0.1322 (18)</td><td class="tabledata" >0.0064 (9)</td><td class="tabledata" >0.0547 (13)</td><td class="tabledata" >0.0058 (11)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.063 (3)</td><td class="tabledata" >0.067 (3)</td><td class="tabledata" >0.075 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.007 (3)</td><td class="tabledata" >0.029 (3)</td><td class="tabledata" >0.002 (3)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.070 (4)</td><td class="tabledata" >0.049 (3)</td><td class="tabledata" >0.069 (4)</td><td class="tabledata" >0.004 (3)</td><td class="tabledata" >0.034 (3)</td><td class="tabledata" >0.008 (3)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.092 (5)</td><td class="tabledata" >0.077 (5)</td><td class="tabledata" >0.078 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.027 (4)</td><td class="tabledata" >0.030 (4)</td><td class="tabledata" >0.005 (4)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.122 (6)</td><td class="tabledata" >0.087 (5)</td><td class="tabledata" >0.112 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.029 (5)</td><td class="tabledata" >0.060 (5)</td><td class="tabledata" >0.010 (5)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.135 (7)</td><td class="tabledata" >0.109 (6)</td><td class="tabledata" >0.089 (6)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.007 (6)</td><td class="tabledata" >0.065 (5)</td><td class="tabledata" >0.015 (5)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.137 (7)</td><td class="tabledata" >0.102 (6)</td><td class="tabledata" >0.066 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.016 (5)</td><td class="tabledata" >0.039 (5)</td><td class="tabledata" >0.000 (4)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.102 (5)</td><td class="tabledata" >0.073 (4)</td><td class="tabledata" >0.070 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.018 (4)</td><td class="tabledata" >0.034 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.007 (4)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.193 (9)</td><td class="tabledata" >0.063 (4)</td><td class="tabledata" >0.121 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.025 (5)</td><td class="tabledata" >0.119 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.027 (4)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.311 (15)</td><td class="tabledata" >0.068 (5)</td><td class="tabledata" >0.196 (11)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.029 (7)</td><td class="tabledata" >0.206 (11)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.026 (6)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.203 (10)</td><td class="tabledata" >0.075 (5)</td><td class="tabledata" >0.147 (9)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.026 (6)</td><td class="tabledata" >0.123 (8)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.029 (5)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.274 (13)</td><td class="tabledata" >0.083 (6)</td><td class="tabledata" >0.185 (10)</td><td class="tabledata" >0.034 (8)</td><td class="tabledata" >0.187 (11)</td><td class="tabledata" >0.022 (7)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.242 (12)</td><td class="tabledata" >0.128 (8)</td><td class="tabledata" >0.126 (8)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.010 (8)</td><td class="tabledata" >0.138 (9)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.002 (7)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.112 (6)</td><td class="tabledata" >0.064 (4)</td><td class="tabledata" >0.090 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.017 (4)</td><td class="tabledata" >0.059 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.008 (4)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.072 (4)</td><td class="tabledata" >0.059 (4)</td><td class="tabledata" >0.062 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.015 (3)</td><td class="tabledata" >0.021 (3)</td><td class="tabledata" >0.000 (3)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.076 (4)</td><td class="tabledata" >0.083 (5)</td><td class="tabledata" >0.067 (4)</td><td class="tabledata" >0.007 (4)</td><td class="tabledata" >0.036 (4)</td><td class="tabledata" >0.017 (4)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.089 (5)</td><td class="tabledata" >0.104 (6)</td><td class="tabledata" >0.084 (5)</td><td class="tabledata" >0.010 (4)</td><td class="tabledata" >0.044 (4)</td><td class="tabledata" >0.017 (4)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.105 (5)</td><td class="tabledata" >0.069 (4)</td><td class="tabledata" >0.080 (5)</td><td class="tabledata" >0.008 (4)</td><td class="tabledata" >0.035 (4)</td><td class="tabledata" >0.013 (4)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.111 (6)</td><td class="tabledata" >0.084 (5)</td><td class="tabledata" >0.066 (5)</td><td class="tabledata" >0.005 (4)</td><td class="tabledata" >0.019 (4)</td><td class="tabledata" >0.007 (4)</td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.098 (5)</td><td class="tabledata" >0.074 (4)</td><td class="tabledata" >0.063 (4)</td><td class="tabledata" >0.000 (4)</td><td class="tabledata" >0.035 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.002 (3)</td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.063 (4)</td><td class="tabledata" >0.069 (4)</td><td class="tabledata" >0.068 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.008 (3)</td><td class="tabledata" >0.034 (3)</td><td class="tabledata" >0.002 (3)</td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" >0.078 (4)</td><td class="tabledata" >0.068 (4)</td><td class="tabledata" >0.099 (6)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.015 (4)</td><td class="tabledata" >0.038 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.004 (4)</td></tr><tr><td class="tabledata" >C21</td><td class="tabledata" >0.102 (7)</td><td class="tabledata" >0.117 (7)</td><td class="tabledata" >0.135 (8)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.005 (5)</td><td class="tabledata" >0.062 (6)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.034 (6)</td></tr><tr><td class="tabledata" >C22</td><td class="tabledata" >0.116 (8)</td><td class="tabledata" >0.190 (11)</td><td class="tabledata" >0.099 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.008 (8)</td><td class="tabledata" >0.048 (6)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.039 (7)</td></tr><tr><td class="tabledata" >C23</td><td class="tabledata" >0.093 (6)</td><td class="tabledata" >0.162 (9)</td><td class="tabledata" >0.085 (6)</td><td class="tabledata" >0.015 (6)</td><td class="tabledata" >0.034 (5)</td><td class="tabledata" >0.025 (6)</td></tr><tr><td class="tabledata" >C24</td><td class="tabledata" >0.060 (4)</td><td class="tabledata" >0.105 (6)</td><td class="tabledata" >0.082 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.002 (4)</td><td class="tabledata" >0.026 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.002 (4)</td></tr></table> 257</div> 258<!-- endtablewrapadpsdiv --> 259<div class="tablewrapgeomlong"> 260<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"> 261<colgroup span="4"> 262<col width="30%"></col> 263<col width="20%"></col> 264<col width="30%"></col> 265<col width="20%"></col> 266</colgroup> 267<tr><td width="30%" class="tableda…
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