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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. 

  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. 

  23. <div class="abstract">
    24. 

  24. <a name="abstract"></a>
    25. 

  25. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    26. 

  26. </div>
    27. 

  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. 

  28. <!-- endabstractdiv -->
    29. 

  29. 

  30. 

  31. 

  32. 

  33. 

  34. <div class="contentslist">
    35. 

  35. <ul>
    36. 

  36. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    37. 

  37. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    38. 

  38. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    39. 

  39. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    40. 

  40. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    41. 

  41. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    42. 

  42. <li><a title="(I)" href="#chemicalname1">Tricyclohexyl(piperidine-1-dithiocarboxylato-<span style="font-family:Times">&#954;</span>S)tin(IV) </a><ul>
    43. 

  43. <li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
    44. 

  44. <li><a title="Data collection" href="#datacollection1">Data collection</a></li>
    45. 

  45. <li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
    46. 

  46. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    47. 

  47. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
    48. 

  48. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    49. 

  49. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    50. 

  50. </ul></li>
    51. 

  51. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    52. 

  52. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    53. 

  53. </ul>
    54. 

  54. </div>
    55. 

  55. <!-- endcontentslistdiv -->
    56. 

  56. 

  57. <div class="comment">
    58. 

  58. <a name="comment"></a>
    59. 

  59. <div class="heading2">
    60. 

  60. Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    61. 

  61. </div>
    62. 

  62. <!-- endheading2div --><p>Organotin esters of thiocarboxylic acids are widely used as biocides,
    63. 

  63. fungicides and homogeneous catalysts in industry (Church &amp; Halvorson,
    64. 

  64. 1959;
    65. 

  65. Chung <i>et al.</i>, 1971). Recently, pharmaceutical properties of
    66. 

  66. organotin
    67. 

  67. esters of carboxylic acids have been investigated for their anti-tumour
    68. 

  68. activity (Okabe &amp; Oya, 2000; Serre <i>et al.</i>, 2005).
    69. 

  69. Studies on organotin
    70. 

  70. compounds containing carboxylate ligands with additional donor atoms
    71. 

  71. (<i>e.g.</i> N, O, or S) that are available for coordination to the Sn atom
    72. 

  72. have revealed that new structural types may lead to different activities
    73. 

  73. (Pocker &amp; Fong, 1980; Scapin <i>et al.</i>, 1997).</p>
    74. 

  74. </div>
    75. 

  75. <!-- endcommentdiv -->
    76. 

  76. 

  77. 

  78. <div class="relatedliterature">
    79. 

  79. <a name="relatedliterature"></a>
    80. 

  80. <div class="heading2">
    81. 

  81. Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    82. 

  82. </div>
    83. 

  83. <!-- endheading2div --><p>For related literature, see: Church &amp; Halvorson (1959); Chung <i>et
    84. 

  84. al.</i>
    85. 

  85. (1971); Okabe &amp; Oya (2000); Serre <i>et al.</i> (2005);
    86. 

  86. Pocker &amp; Fong (1980);
    87. 

  87. Scapin <i>et al.</i> (1997).</p>
    88. 

  88. </div>
    89. 

  89. <!-- endrelatedliteraturediv -->
    90. 

  90. 

  91. 

  92. <div class="experimental">
    93. 

  93. <a name="experimental"></a>
    94. 

  94. <div class="heading2">
    95. 

  95. Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    96. 

  96. </div>
    97. 

  97. <!-- endheading2div --><p>A mixture of tricyclohexyltin bromide (0.5 mmol) and piperidinothiocarboxylic
    98. 

  98. acid (0.5 mmol) in 20 ml methanol solution was refluxed for one hour. The
    99. 

  99. resulting filtrate was evaporated at room temperature for three days.
    100. 

  100. Colourless crystals were obtained with a yield of 21%. Elemental analysis
    101. 

  101. calculated: C 54.50, H 8.14, N 2.65%; found: C 54.44, H 8.12, N 2.58%.</p>
    102. 

  102. </div>
    103. 

  103. <!-- endexperimentaldiv -->
    104. 

  104. 

  105. 

  106. <div class="refinement">
    107. 

  107. <a name="refinement"></a>
    108. 

  108. <div class="heading2">
    109. 

  109. Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    110. 

  110. </div>
    111. 

  111. <!-- endheading2div --><p>All H atoms were placed in calculated positions with C&#8212;H = 0.97 or 0.98 &#197;
    112. 

  112. and refined as riding with <i>U</i><sub>iso</sub>(H) = 1.2<i>U</i><sub>eq</sub>(C). The 1,2 and
    113. 

  113. 1,3 C&#8212;C distances in all cyclohexane rings were restrained to be equivalent
    114. 

  114. with an esd of 0.01 &#197;.</p>
    115. 

  115. </div>
    116. 

  116. <!-- endrefinementdiv -->
    117. 

  117. 

  118. 

  119. <div class="computingdetails">
    120. 

  120. <a name="computingdetails"></a>
    121. 

  121. <div class="heading2">
    122. 

  122. Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    123. 

  123. </div>
    124. 

  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. 

  125. </div>
    126. 

  126. <!-- endcomputingdetailsdiv -->
    127. 

  127. 

  128. 

  129. <div class="schemes">
    130. 

  130. <a href="./bi2291scheme1.gif"></a>
    131. 

  131. </div>
    132. 

  132. <!-- endschemesdiv -->
    133. 

  133. 

  134. <div class="figures">
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  135. 

  136. <div class="tablewrap">
    137. 

  137. <a name="figures"></a>
    138. 

  138. <div class="heading2">
    139. 

  139. Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    140. 

  140. </div>
    141. 

  141. <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
    142. 

  142. <colgroup span="2">
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  143. <col width="110"></col>
    144. 

  144. <col></col>
    145. 

  145. </colgroup>
    146. 

  146. <tr><td class="nodecs" align="center" width="110">
    147. 

  147. <a href="./bi2291fig1.html"><img width="100" src="./bi2291fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
    148. 

  148. </td><td class="nodecs" valign="middle" >
    149. 

  149. <font size="2">Fig. 1.  The molecular structure of the title compound, with 30% probability
    150. 

  150. displacement ellipsoids for the non-H atoms.</font>
    151. 

  151. </td></tr>
    152. 

  152. </table>
    153. 

  153. </div>
    154. 

  154. 

  155. </div>
    156. 

  156. <!-- endfiguresdiv -->
    157. 

  157. 

  158. <div class="datablock1">
    159. 

  159. 

  160. 

  161. <div class="heading2">
    162. 

  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. 

  163. </div>
    164. 

  164. <!-- endheading2div -->
    165. 

  165. 

  166. 

  167. <div class="tablewrapcrystaldatalong">
    168. 

  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. 

  169. <colgroup span="2">
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  170. <col width="50%"></col>
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  171. <col width="50%"></col>
    172. 

  172. </colgroup>
    173. 

  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. 

  174. </div>
    175. 

  175. <!-- endtablewrapcrystaldatalongdiv -->
    176. 

  176. 

  177. <div class="tablewrapdatacollectionlong">
    178. 

  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. 

  179. <colgroup span="2">
    180. 

  180. <col width="50%"></col>
    181. 

  181. <col width="50%"></col>
    182. 

  182. </colgroup>
    183. 

  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. 

  184. </div>
    185. 

  185. <!-- endtablewrapdatacollectionlongdiv -->
    186. 

  186. 

  187. <div class="tablewraprefinementdatalong">
    188. 

  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. 

  189. <colgroup span="2">
    190. 

  190. <col width="50%"></col>
    191. 

  191. <col width="50%"></col>
    192. 

  192. </colgroup>
    193. 

  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. 

  194. </div>
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  195. <!-- endtablewraprefinementdatalongdiv -->
    196. 

  196. 

  197. <div class="tablewrapcrystaldatashort">
    198. 

  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">
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  202. </colgroup>
    203. 

  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. 

  204. </div>
    205. 

  205. <!-- endtablewrapcrystaldatashortdiv -->
    206. 

  206. 

  207. <div class="tablewrapdatacollectionshort">
    208. 

  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. 

  209. <colgroup span="2">
    210. 

  210. <col width="50%"></col>
    211. 

  211. <col width="50%"></col>
    212. 

  212. </colgroup>
    213. 

  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. 

  214. </div>
    215. 

  215. <!-- endtablewrapdatacollectionshortdiv -->
    216. 

  216. 

  217. <div class="tablewraprefinementdatashort">
    218. 

  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. 

  219. <colgroup span="2">
    220. 

  220. <col width="50%"></col>
    221. 

  221. <col width="50%"></col>
    222. 

  222. </colgroup>
    223. 

  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. 

  224. </div>
    225. 

  225. <!-- endtablewraprefinementdatashortdiv -->
    226. 

  226. <div class="specialdetails">
    227. 

  227. 

  228. <div class="tablewrap">
    229. 

  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. 

  230. <table style="table-layout:fixed" width="100%" class="tabledata">
    231. 

  231. <tr><td class="tabledata"><p><b>Geometry</b>. All esds (except the esd in the dihedral angle between two l.s. planes) 
    232. 

  232.  are estimated using the full covariance matrix.  The cell esds are taken 
    233. 

  233.  into account individually in the estimation of esds in distances, angles 
    234. 

  234.  and torsion angles; correlations between esds in cell parameters are only 
    235. 

  235.  used when they are defined by crystal symmetry.  An approximate (isotropic) 
    236. 

  236.  treatment of cell esds is used for estimating esds involving l.s. planes.</p></td></tr>
    237. 

  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. 

  238. <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
    239. 

  239. <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
    240. 

  240. negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
    241. 

  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>.
    242. 

  242. and is not relevant to the choice of reflections for refinement.
    243. 

  243. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
    244. 

  244. as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
    245. 

  245. even larger.</p></td></tr></table>
    246. 

  246. </div>
    247. 

  247. 

  248. </div>
    249. 

  249. <!-- endspecialdetailsdiv -->
    250. 

  250. 

  251. <div class="tablewrapcoords">
    252. 

  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. 

  253. </div>
    254. 

  254. <!-- endtablewrapcoordsdiv -->
    255. 

  255. <div class="tablewrapadps">
    256. 

  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. 

  257. </div>
    258. 

  258. <!-- endtablewrapadpsdiv -->
    259. 

  259. <div class="tablewrapgeomlong">
    260. 

  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. 

  261. <colgroup span="4">
    262. 

  262. <col width="30%"></col>
    263. 

  263. <col width="20%"></col>
    264. 

  264. <col width="30%"></col>
    265. 

  265. <col width="20%"></col>
    266. 

  266. </colgroup>
    267. 

  267. <tr><td width="30%" class="tableda…
    268.