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 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&amp;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&amp;from=bi2291" ><img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0" /></a>&nbsp;<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&nbsp;&nbsp;&nbsp;&nbsp;[ <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&amp;author_name=Hao,%20L.">L.  Hao</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Mu,%20C.">C.  Mu</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;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&nbsp;(6)-2.188&nbsp;(6)&nbsp;&Aring; and with an Sn-S bond length of 2.4516&nbsp;(19)&nbsp;&Aring;. 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&nbsp;(3)&nbsp;&Aring;.</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">&#954;</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 &amp; 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 &amp; 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 &amp; 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 &amp; Halvorson (1959); Chung <i>et
 84al.</i>
 85(1971); Okabe &amp; Oya (2000); Serre <i>et al.</i> (2005);
 86Pocker &amp; 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&#8212;H = 0.97 or 0.98 &#197;
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&#8212;C distances in all cyclohexane rings were restrained to be equivalent
114with an esd of 0.01 &#197;.</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">&#954;</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>
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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>&#8722;</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">&#945;</span> radiation <br /><span style="font-family:Times">&#955;</span> = 0.71073 &#197;</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) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 1.3&#8211;25.9&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 7.676 (4) &#197;</td><td width="50%" class="tabledata" >&#181; = 1.16 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 20.827 (10) &#197;</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">&#946;</span> = 109.598 (8)&#186;</td><td width="50%" class="tabledata" >Block, colorless</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 2594 (2)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.26 &#215; 0.20 &#215; 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">&#963;</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">&#952;</span><sub>max</sub> = 25.7&#186;</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#966;</span> and <span style="font-family:Times">&#969;</span> scans</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>min</sub> = 1.3&#186;</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">&#8722;</span>21&#8594;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">&#8722;</span>9&#8594;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">&#8722;</span>25&#8594;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">&#963;</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" >&#160;   <i>w</i> = 1/[<span style="font-family:Times">&#963;</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" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> = 0.001</td></tr><tr><td width="50%" class="tabledata" >4846 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.76 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >253 parameters</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.66 e &#197;<span style="font-family:Times"><sup>&#8722;</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)  &#197;<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">&#945;</span></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 17.227 (8) &#197;</td><td width="50%" class="tabledata" >&#181; = 1.16 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 7.676 (4) &#197;</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) &#197;</td><td width="50%" class="tabledata" >0.26 &#215; 0.20 &#215; 0.12 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 109.598 (8)&#186;</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">&#963;</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">&#963;</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" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.76 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >4846 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.66 e &#197;<span style="font-family:Times"><sup>&#8722;</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">&#963;</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 (&#197;<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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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 (&#197;<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">&#8722;</span>0.0086 (2)</td><td class="tabledata" >0.0351 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</span>0.018 (4)</td><td class="tabledata" >0.034 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</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">&#8722;</span>0.025 (5)</td><td class="tabledata" >0.119 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</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">&#8722;</span>0.029 (7)</td><td class="tabledata" >0.206 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</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">&#8722;</span>0.026 (6)</td><td class="tabledata" >0.123 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</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">&#8722;</span>0.010 (8)</td><td class="tabledata" >0.138 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</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">&#8722;</span>0.017 (4)</td><td class="tabledata" >0.059 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</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">&#8722;</span>0.015 (4)</td><td class="tabledata" >0.038 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</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">&#8722;</span>0.005 (5)</td><td class="tabledata" >0.062 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</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">&#8722;</span>0.008 (8)</td><td class="tabledata" >0.048 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</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">&#8722;</span>0.002 (4)</td><td class="tabledata" >0.026 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</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 (&#197;, &#176;)</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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