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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="./at2592.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2592sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2592sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2592Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2592sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2592checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=dichlorobenzylidene%20or%20cyclohexanone&amp;from=at2592" ><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="./at2592contents.gif" alt="at2592 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o1626&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808023003">doi:10.1107/S1600536808023003</a></font> ]</p></div>
    22. 

  22. <h3>2,6-Bis(2,4-dichlorobenzylidene)cyclohexanone</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Guo,%20H.-M.">H.-M.  Guo</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Liu,%20L.">L.  Liu</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Jian,%20F.-F.">F.-F.  Jian</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>The title compound, C<span class="inf"><sub>20</sub></span>H<span class="inf"><sub>14</sub></span>Cl<span class="inf"><sub>4</sub></span>O, was prepared from a mixture of 2,4-dichlorobenzophenone and cyclohexanone. The dihedral angles formed by  the cyclohexane ring  and two benzene rings are 39.18&nbsp;(2) and 60.72&nbsp;(2)&deg;. There are some weak intramolecular C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O and C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />Cl hydrogen-bond contacts in the crystal structure.</p></div>
    28. 

  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">2,6-Bis(2,4-dichlorobenzylidene)cyclohexanone </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. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    51. 

  51. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    52. 

  52. </ul></li>
    53. 

  53. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    54. 

  54. </ul>
    55. 

  55. </div>
    56. 

  56. <!-- endcontentslistdiv -->
    57. 

  57. 

  58. <div class="comment">
    59. 

  59. <a name="comment"></a>
    60. 

  60. <div class="heading2">
    61. 

  61. Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    62. 

  62. </div>
    63. 

  63. <!-- endheading2div --><p>As useful precursors to potentially bioactive pyrimidine derivatives,
    64. 

  64. a,a-bis(substituted benzylidene) cycloalkanones have attracted considerable
    65. 

  65. attention for many years (Deli <i>et al.</i>, 1984). In recent years, a
    66. 

  66. series
    67. 

  67. of non-linear optically active bis(benzylidene) ketones have been synthesized
    68. 

  68. (Yu <i>et al.</i>, 2000). As part of our search for new non-linear
    69. 

  69. optically
    70. 

  70. active compounds, we synthesized the title compound (I), and describe its
    71. 

  71. structure here.</p><p>In the structure of (I) (Fig. 1), all of the bond lengthes and bond angles fall
    72. 

  72. in the normal range (Yu <i>et al.</i>, 2000; Jia <i>et al.</i>,
    73. 

  73. 1989; Butcher
    74. 

  74. <i>et al.</i>, 2006). There are some weak C&#8212;H&#183;&#183;&#183;O and C&#8212;H&#183;&#183;&#183;Cl
    75. 

  75. intramolecular hydrogen bonds in the crystal structure.</p>
    76. 

  76. </div>
    77. 

  77. <!-- endcommentdiv -->
    78. 

  78. 

  79. 

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

  81. <a name="relatedliterature"></a>
    82. 

  82. <div class="heading2">
    83. 

  83. Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    84. 

  84. </div>
    85. 

  85. <!-- endheading2div --><p>For related literature, see: Butcher <i>et al.</i> (2006); Deli <i>et
    86. 

  86. al.</i>
    87. 

  87. (1984); Jia <i>et al.</i> (1989); Yu <i>et al.</i>
    88. 

  88. (2000).</p>
    89. 

  89. </div>
    90. 

  90. <!-- endrelatedliteraturediv -->
    91. 

  91. 

  92. 

  93. <div class="experimental">
    94. 

  94. <a name="experimental"></a>
    95. 

  95. <div class="heading2">
    96. 

  96. Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    97. 

  97. </div>
    98. 

  98. <!-- endheading2div --><p>A mixture of the 2,4-dichlorobenzophenone (0.2 mol), and cyclohexanone (0.1 mol) and 10% NaOH (10 ml) was stirred in ethanol (30 mL) for 5 h to afford the
    99. 

  99. title compound [yield: 82%]. Single crystals suitable for X-ray measurements
    100. 

  100. were obtained by recrystallization from ethanol at room temperature.</p>
    101. 

  101. </div>
    102. 

  102. <!-- endexperimentaldiv -->
    103. 

  103. 

  104. 

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

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

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

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

  109. </div>
    110. 

  110. <!-- endheading2div --><p>H atoms were fixed geometrically and allowed to ride on their attached atoms,
    111. 

  111. with C&#8212;H = 0.93&#8211;0.97 &#197;, and with <i>U</i><sub>iso</sub>(H) = 1.2<i>U</i><sub>eq</sub>(C).</p>
    112. 

  112. </div>
    113. 

  113. <!-- endrefinementdiv -->
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  114. 

  115. 

  116. <div class="computingdetails">
    117. 

  117. <a name="computingdetails"></a>
    118. 

  118. <div class="heading2">
    119. 

  119. Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    120. 

  120. </div>
    121. 

  121. <!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 1997); cell refinement: <i>SMART</i> (Bruker, 1997); data reduction: <i>SAINT</i> (Bruker, 1997); program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick, 2008); program(s) used to refine structure: <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
    122. 

  122. </div>
    123. 

  123. <!-- endcomputingdetailsdiv -->
    124. 

  124. 

  125. 

  126. <div class="schemes">
    127. 

  127. <a href="./at2592scheme1.gif"></a>
    128. 

  128. </div>
    129. 

  129. <!-- endschemesdiv -->
    130. 

  130. 

  131. <div class="figures">
    132. 

  132. 

  133. <div class="tablewrap">
    134. 

  134. <a name="figures"></a>
    135. 

  135. <div class="heading2">
    136. 

  136. Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    137. 

  137. </div>
    138. 

  138. <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
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  139. <colgroup span="2">
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  140. <col width="110"></col>
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  141. <col></col>
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  142. </colgroup>
    143. 

  143. <tr><td class="nodecs" align="center" width="110">
    144. 

  144. <a href="./at2592fig1.html"><img width="100" src="./at2592fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
    145. 

  145. </td><td class="nodecs" valign="middle" >
    146. 

  146. <font size="2">Fig. 1.   The structure of the title compound, showing 30% probability
    147. 

  147. displacement ellipsoids and the atom-numbering scheme.</font>
    148. 

  148. </td></tr>
    149. 

  149. </table>
    150. 

  150. </div>
    151. 

  151. 

  152. </div>
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  153. <!-- endfiguresdiv -->
    154. 

  154. 

  155. <div class="datablock1">
    156. 

  156. 

  157. 

  158. <div class="heading2">
    159. 

  159. <a name="chemicalname1"></a>2,6-Bis(2,4-dichlorobenzylidene)cyclohexanone <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    160. 

  160. </div>
    161. 

  161. <!-- endheading2div -->
    162. 

  162. 

  163. 

  164. <div class="tablewrapcrystaldatalong">
    165. 

  165. <a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
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  166. <colgroup span="2">
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  167. <col width="50%"></col>
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  168. <col width="50%"></col>
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  169. </colgroup>
    170. 

  170. <tr><td width="50%" class="tabledata" >C<sub>20</sub>H<sub>14</sub>Cl<sub>4</sub>O</td><td width="50%" class="tabledata" ><i>Z</i> = 8</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 412.11</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 1680</td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>b</i><i>c</i><i>a</i></td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.488 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  -P 2ac 2ab</td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation <br /><span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 14.469 (2) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.65 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 8.0602 (12) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 (2) K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 31.554 (4) &#197;</td><td width="50%" class="tabledata" >Bar, yellow</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 3679.9 (9)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.20 &#215; 0.15 &#215; 0.10 mm</td></tr></table><!-- endtabledatatable -->
    171. 

  171. </div>
    172. 

  172. <!-- endtablewrapcrystaldatalongdiv -->
    173. 

  173. 

  174. <div class="tablewrapdatacollectionlong">
    175. 

  175. <a name="datacollection1"></a><span class="heading3">Data collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    176. 

  176. <colgroup span="2">
    177. 

  177. <col width="50%"></col>
    178. 

  178. <col width="50%"></col>
    179. 

  179. </colgroup>
    180. 

  180. <tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >4570 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >2735 reflections with <i>I</i> > 2<span style="font-family:Times">&#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> = 0.053</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 293(2) K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 28.4&#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, 1997)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>19&#8594;18</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.881, <i>T</i><sub>max</sub> = 0.938</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>10&#8594;10</td></tr><tr><td width="50%" class="tabledata" >21985 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>19&#8594;42</td></tr></table><!-- endtabledatatable -->
    181. 

  181. </div>
    182. 

  182. <!-- endtablewrapdatacollectionlongdiv -->
    183. 

  183. 

  184. <div class="tablewraprefinementdatalong">
    185. 

  185. <a name="refinementdata1"></a><span class="heading3">Refinement</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    186. 

  186. <colgroup span="2">
    187. 

  187. <col width="50%"></col>
    188. 

  188. <col width="50%"></col>
    189. 

  189. </colgroup>
    190. 

  190. <tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.050</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.118</td><td width="50%" class="tabledata" >&#160;   <i>w</i>  =  1/[<span style="font-family:Times">&#963;</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0381<i>P</i>)<sup>2</sup> + 1.6278<i>P</i>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.03</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> = 0.001</td></tr><tr><td width="50%" class="tabledata" >4570 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.24 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >226 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>0.28 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr></table><!-- endtabledatatable -->
    191. 

  191. </div>
    192. 

  192. <!-- endtablewraprefinementdatalongdiv -->
    193. 

  193. 

  194. <div class="tablewrapcrystaldatashort">
    195. 

  195. <a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    196. 

  196. <colgroup span="2">
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  197. <col width="50%"></col>
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  198. <col width="50%"></col>
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  199. </colgroup>
    200. 

  200. <tr><td width="50%" class="tabledata" >C<sub>20</sub>H<sub>14</sub>Cl<sub>4</sub>O</td><td width="50%" class="tabledata" ><i>V</i> = 3679.9 (9)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 412.11</td><td width="50%" class="tabledata" ><i>Z</i> = 8</td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>b</i><i>c</i><i>a</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 14.469 (2) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.65 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 8.0602 (12) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 (2) K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 31.554 (4) &#197;</td><td width="50%" class="tabledata" >0.20 &#215; 0.15 &#215; 0.10 mm</td></tr></table><!-- endtabledatatable -->
    201. 

  201. </div>
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  202. <!-- endtablewrapcrystaldatashortdiv -->
    203. 

  203. 

  204. <div class="tablewrapdatacollectionshort">
    205. 

  205. <a name="datacollection1"></a><span class="heading3">Data collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    206. 

  206. <colgroup span="2">
    207. 

  207. <col width="50%"></col>
    208. 

  208. <col width="50%"></col>
    209. 

  209. </colgroup>
    210. 

  210. <tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >4570 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 1997)</td><td width="50%" class="tabledata" >2735 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.881, <i>T</i><sub>max</sub> = 0.938</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.053</td></tr><tr><td width="50%" class="tabledata" >21985 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    211. 

  211. </div>
    212. 

  212. <!-- endtablewrapdatacollectionshortdiv -->
    213. 

  213. 

  214. <div class="tablewraprefinementdatashort">
    215. 

  215. <a name="refinementdata1"></a><span class="heading3">Refinement</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    216. 

  216. <colgroup span="2">
    217. 

  217. <col width="50%"></col>
    218. 

  218. <col width="50%"></col>
    219. 

  219. </colgroup>
    220. 

  220. <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>)] = 0.050</td><td width="50%" class="tabledata" >226 parameters</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.118</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.03</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.24 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >4570 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>0.28 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr></table><!-- endtabledatatable -->
    221. 

  221. </div>
    222. 

  222. <!-- endtablewraprefinementdatashortdiv -->
    223. 

  223. <div class="specialdetails">
    224. 

  224. 

  225. <div class="tablewrap">
    226. 

  226. <a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    227. 

  227. <table style="table-layout:fixed" width="100%" class="tabledata">
    228. 

  228. <tr><td class="tabledata"><p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
    229. 

  229. are estimated using the full covariance matrix. The cell e.s.d.'s are taken
    230. 

  230. into account individually in the estimation of e.s.d.'s in distances, angles
    231. 

  231. and torsion angles; correlations between e.s.d.'s in cell parameters are only
    232. 

  232. used when they are defined by crystal symmetry. An approximate (isotropic)
    233. 

  233. treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    234. 

  234. planes.</p></td></tr>
    235. 

  235. <tr><td class="tabledata"><p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against ALL reflections. The weighted <i>R</i>-factor
    236. 

  236. <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
    237. 

  237. <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
    238. 

  238. negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
    239. 

  239. <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>.
    240. 

  240. and is not relevant to the choice of reflections for refinement.
    241. 

  241. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
    242. 

  242. as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
    243. 

  243. even larger.</p></td></tr></table>
    244. 

  244. </div>
    245. 

  245. 

  246. </div>
    247. 

  247. <!-- endspecialdetailsdiv -->
    248. 

  248. 

  249. <div class="tablewrapcoords">
    250. 

  250. <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" >Cl1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.37152 (7)</td><td class="tabledata" >0.07869 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.49524 (3)</td><td class="tabledata" >0.1044 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl2</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.51233 (4)</td><td class="tabledata" >0.04759 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.33808 (2)</td><td class="tabledata" >0.05594 (19)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl3</td><td class="tabledata" >0.06595 (6)</td><td class="tabledata" >0.60906 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.04572 (3)</td><td class="tabledata" >0.0852 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl4</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21635 (6)</td><td class="tabledata" >0.20911 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.08713 (2)</td><td class="tabledata" >0.0825 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.36351 (10)</td><td class="tabledata" >0.3253 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.22630 (5)</td><td class="tabledata" >0.0557 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.42738 (15)</td><td class="tabledata" >0.1234 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.37207 (8)</td><td class="tabledata" >0.0468 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.43315 (18)</td><td class="tabledata" >0.0787 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.41435 (8)</td><td class="tabledata" >0.0578 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4804</td><td class="tabledata" >0.0098</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4238</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.36783 (19)</td><td class="tabledata" >0.1381 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.44228 (9)</td><td class="tabledata" >0.0635 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.29917 (19)</td><td class="tabledata" >0.2442 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.42879 (9)</td><td class="tabledata" >0.0663 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2572</td><td class="tabledata" >0.2881</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4481</td><td class="tabledata" >0.080*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.29343 (17)</td><td class="tabledata" >0.2844 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.38653 (9)</td><td class="tabledata" >0.0592 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2465</td><td class="tabledata" >0.3550</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3776</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.35581 (16)</td><td class="tabledata" >0.2229 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.35643 (8)</td><td class="tabledata" >0.0466 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.34846 (15)</td><td class="tabledata" >0.2620 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.31106 (8)</td><td class="tabledata" >0.0461 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4041</td><td class="tabledata" >0.2752</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2967</td><td class="tabledata" >0.055*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.27162 (14)</td><td class="tabledata" >0.2811 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.28761 (8)</td><td class="tabledata" >0.0419 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.17413 (14)</td><td class="tabledata" >0.2600 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.30424 (8)</td><td class="tabledata" >0.0499 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1571</td><td class="tabledata" >0.3581</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3202</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1727</td><td class="tabledata" >0.1661</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3235</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.10328 (15)</td><td class="tabledata" >0.2324 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.26939 (8)</td><td class="tabledata" >0.0502 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1142</td><td class="tabledata" >0.1261</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2559</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0417</td><td class="tabledata" >0.2310</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2815</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.11002 (15)</td><td class="tabledata" >0.3693 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.23677 (8)</td><td class="tabledata" >0.0457 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0612</td><td class="tabledata" >0.3563</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2160</td><td class="tabledata" >0.055*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1020</td><td class="tabledata" >0.4760</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2505</td><td class="tabledata" >0.055*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.20266 (14)</td><td class="tabledata" >0.3642 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21491 (8)</td><td class="tabledata" >0.0412 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.28552 (15)</td><td class="tabledata" >0.3230 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.24158 (7)</td><td class="tabledata" >0.0423 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21556 (16)</td><td class="tabledata" >0.3858 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.17333 (8)</td><td class="tabledata" >0.0466 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2751</td><td class="tabledata" >0.3680</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1632</td><td class="tabledata" >0.056*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.14545 (15)</td><td class="tabledata" >0.4349 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.14198 (8)</td><td class="tabledata" >0.0443 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.08247 (16)</td><td class="tabledata" >0.5614 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.15088 (8)</td><td class="tabledata" >0.0512 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0840</td><td class="tabledata" >0.6112</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1775</td><td class="tabledata" >0.061*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.01834 (18)</td><td class="tabledata" >0.6150 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.12186 (8)</td><td class="tabledata" >0.0554 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17A</td><td class="tabledata" >0.0227</td><td class="tabledata" >0.6995</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1288</td><td class="tabledata" >0.067*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.01524 (17)</td><td class="tabledata" >0.5426 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.08242 (8)</td><td class="tabledata" >0.0539 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.07653 (18)</td><td class="tabledata" >0.4177 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.07173 (8)</td><td class="tabledata" >0.0555 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0746</td><td class="tabledata" >0.3691</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0450</td><td class="tabledata" >0.067*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.14056 (17)</td><td class="tabledata" >0.3665 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.10137 (8)</td><td class="tabledata" >0.0490 (6)</td><td class="tabledata" ></td></tr></table>
    251. 

  251. </div>
    252. 

  252. <!-- endtablewrapcoordsdiv -->
    253. 

  253. <div class="tablewrapadps">
    254. 

  254. <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" >Cl1</td><td class="tabledata" >0.1071 (7)</td><td class="tabledata" >0.1580 (10)</td><td class="tabledata" >0.0482 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0068 (7)</td><td class="tabledata" >0.0000 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0108 (5)</td></tr><tr><td class="tabledata" >Cl2</td><td class="tabledata" >0.0381 (3)</td><td class="tabledata" >0.0687 (4)</td><td class="tabledata" >0.0610 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0027 (3)</td><td class="tabledata" >0.0010 (3)</td><td class="tabledata" >0.0002 (3)</td></tr><tr><td class="tabledata" >Cl3</td><td class="tabledata" >0.0747 (5)</td><td class="tabledata" >0.1149 (7)</td><td class="tabledata" >0.0660 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0291 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0131 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0144 (5)</td></tr><tr><td class="tabledata" >Cl4</td><td class="tabledata" >0.0959 (6)</td><td class="tabledata" >0.0945 (6)</td><td class="tabledata" >0.0572 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0482 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0024 (4)</td><td class="tabledata" >0.0122 (4)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0313 (9)</td><td class="tabledata" >0.0847 (14)</td><td class="tabledata" >0.0509 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0009 (8)</td><td class="tabledata" >0.0073 (8)</td><td class="tabledata" >0.0041 (10)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.0355 (13)</td><td class="tabledata" >0.0554 (16)</td><td class="tabledata" >0.0497 (15)</td><td class="tabledata" >0.0080 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (11)</td><td class="tabledata" >0.0045 (12)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0506 (16)</td><td class="tabledata" >0.0682 (19)</td><td class="tabledata" >0.0546 (17)</td><td class="tabledata" >0.0054 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0080 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0023 (14)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0559 (17)</td><td class="tabledata" >0.090 (2)</td><td class="tabledata" >0.0445 (15)</td><td class="tabledata" >0.0099 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0043 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0017 (15)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0524 (16)</td><td class="tabledata" >0.093 (2)</td><td class="tabledata" >0.0531 (17)</td><td class="tabledata" >0.0033 (16)</td><td class="tabledata" >0.0063 (14)</td><td class="tabledata" >0.0141 (16)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0459 (15)</td><td class="tabledata" >0.077 (2)</td><td class="tabledata" >0.0549 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0076 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0001 (13)</td><td class="tabledata" >0.0080 (15)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0355 (12)</td><td class="tabledata" >0.0555 (15)</td><td class="tabledata" >0.0488 (15)</td><td class="tabledata" >0.0069 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (11)</td><td class="tabledata" >0.0027 (12)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0335 (12)</td><td class="tabledata" >0.0547 (15)</td><td class="tabledata" >0.0501 (15)</td><td class="tabledata" >0.0002 (10)</td><td class="tabledata" >0.0026 (11)</td><td class="tabledata" >0.0034 (12)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0331 (12)</td><td class="tabledata" >0.0459 (14)</td><td class="tabledata" >0.0468 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0012 (10)</td><td class="tabledata" >0.0041 (10)</td><td class="tabledata" >0.0056 (11)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0331 (12)</td><td class="tabledata" >0.0648 (17)</td><td class="tabledata" >0.0517 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0026 (11)</td><td class="tabledata" >0.0061 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0020 (13)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0318 (12)</td><td class="tabledata" >0.0576 (16)</td><td class="tabledata" >0.0612 (16)</td><td class="tabledata" >0.0049 (11)</td><td class="tabledata" >0.0045 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0007 (13)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0316 (12)</td><td class="tabledata" >0.0537 (15)</td><td class="tabledata" >0.0518 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (11)</td><td class="tabledata" >0.0023 (12)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0327 (12)</td><td class="tabledata" >0.0436 (14)</td><td class="tabledata" >0.0473 (14)</td><td class="tabledata" >0.0007 (10)</td><td class="tabledata" >0.0024 (11)</td><td class="tabledata" >0.0048 (11)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0331 (12)</td><td class="tabledata" >0.0458 (14)</td><td class="tabledata" >0.0481 (14)</td><td class="tabledata" >0.0018 (10)</td><td class="tabledata" >0.0034 (11)</td><td class="tabledata" >0.0096 (11)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0340 (12)</td><td class="tabledata" >0.0552 (15)</td><td class="tabledata" >0.0507 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0003 (11)</td><td class="tabledata" >0.0016 (11)</td><td class="tabledata" >0.0050 (12)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.0370 (12)</td><td class="tabledata" >0.0527 (15)</td><td class="tabledata" >0.0431 (14)</td><td class="tabledata" >0.0021 (11)</td><td class="tabledata" >0.0027 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (12)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.0490 (14)</td><td class="tabledata" >0.0575 (16)</td><td class="tabledata" >0.0471 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0007 (12)</td><td class="tabledata" >0.0020 (12)</td><td class="tabledata" >0.0047 (13)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.0513 (15)</td><td class="tabledata" >0.0566 (17)</td><td class="tabledata" >0.0583 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0101 (13)</td><td class="tabledata" >0.0042 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0005 (14)</td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.0484 (14)</td><td class="tabledata" >0.0633 (17)</td><td class="tabledata" >0.0499 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0018 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0033 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0111 (14)</td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.0629 (17)</td><td class="tabledata" >0.0642 (18)</td><td class="tabledata" >0.0393 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0059 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0008 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0001 (13)</td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" >0.0487 (14)</td><td class="tabledata" >0.0513 (16)</td><td class="tabledata" >0.0469 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0062 (12)</td><td class="tabledata" >0.0052 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (12)</td></tr></table>
    255. 

  255. </div>
    256. 

  256. <!-- endtablewrapadpsdiv -->
    257. 

  257. <div class="tablewrapgeomlong">
    258. 

  258. <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">
    259. 

  259. <colgroup span="4">
    260. 

  260. <col width="30%"></col>
    261. 

  261. <col width="20%"></col>
    262. 

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

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

  264. </colgroup>
    265. 

  265. <tr><td width="30%" class="tabledata" >Cl1&#8212;C3</td><td width="20%" class="tabledata" >1.739&#160;(3)</td><td width="30%" class="tabledata" >C9&#8212;H9B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >Cl2&#8212;C1</td><td width="20%" class="tabledata" >1.742&#160;(2)</td><td width="30%" class="tabledata" >C10&#8212;C11</td><td width="20%" class="tabledata" >1.512&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >Cl3&#8212;C18</td><td width="20%" class="tabledata" >1.735&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;H10A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >Cl4&#8212;C20</td><td width="20%" class="tabledata" >1.736&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;H10B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C13</td><td width="20%" class="tabledata" >1.227&#160;(2)</td><td width="30%" class="tabledata" >C11&#8212;C12</td><td width="20%" class="tabledata" >1.508&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2</td><td width="20%" class="tabledata" >1.384&#160;(3)</td><td width="30%" class="tabledata" >C11&#8212;H11A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C6</td><td width="20%" class="tabledata" >1.400&#160;(3)</td><td width="30%" class="tabledata" >C11&#8212;H11B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3</td><td width="20%" class="tabledata" >1.378&#160;(4)</td><td width="30%" class="tabledata" >C12&#8212;C14</td><td width="20%" class="tabledata" >1.337&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;H2A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C12&#8212;C13</td><td width="20%" class="tabledata" >1.502&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4</td><td width="20%" class="tabledata" >1.378&#160;(4)</td><td width="30%" class="tabledata" >C14&#8212;C15</td><td width="20%" class="tabledata" >1.471&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5</td><td width="20%" class="tabledata" >1.375&#160;(4)</td><td width="30%" class="tabledata" >C14&#8212;H14A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C15&#8212;C16</td><td width="20%" class="tabledata" >1.396&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6</td><td width="20%" class="tabledata" >1.401&#160;(3)</td><td width="30%" class="tabledata" >C15&#8212;C20</td><td width="20%" class="tabledata" >1.397&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;H5A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C16&#8212;C17</td><td width="20%" class="tabledata" >1.373&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7</td><td width="20%" class="tabledata" >1.470&#160;(3)</td><td width="30%" class="tabledata" >C16&#8212;H16A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8</td><td width="20%" class="tabledata" >1.345&#160;(3)</td><td width="30%" class="tabledata" >C17&#8212;C18</td><td width="20%" class="tabledata" >1.375&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;H7A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C17&#8212;H17A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C13</td><td width="20%" class="tabledata" >1.504&#160;(3)</td><td width="30%" class="tabledata" >C18&#8212;C19</td><td width="20%" class="tabledata" >1.383&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9</td><td width="20%" class="tabledata" >1.515&#160;(3)</td><td width="30%" class="tabledata" >C19&#8212;C20</td><td width="20%" class="tabledata" >1.380&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C10</td><td width="20%" class="tabledata" >1.520&#160;(3)</td><td width="30%" class="tabledata" >C19&#8212;H19A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;H9A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" ></td><td width="20%" class="tabledata" ></td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;C6</td><td width="20%" class="tabledata" >122.2&#160;(2)</td><td width="30%" class="tabledata" >H10A&#8212;C10&#8212;H10B</td><td width="20%" class="tabledata" >108.2</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;Cl2</td><td width="20%" class="tabledata" >117.4&#160;(2)</td><td width="30%" class="tabledata" >C12&#8212;C11&#8212;C10</td><td width="20%" class="tabledata" >110.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C1&#8212;Cl2</td><td width="20%" class="tabledata" >120.4&#160;(2)</td><td width="30%" class="tabledata" >C12&#8212;C11&#8212;H11A</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C2&#8212;C1</td><td width="20%" class="tabledata" >119.0&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;H11A</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td…
    266.