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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>
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  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>
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  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>
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  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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  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 width="30%" class="tabledata" >C3&#8212;C2&#8212;H2A</td><td width="20%" class="tabledata" >120.5</td><td width="30%" class="tabledata" >C12&#8212;C11&#8212;H11B</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;H2A</td><td width="20%" class="tabledata" >120.5</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;H11B</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3&#8212;C4</td><td width="20%" class="tabledata" >120.8&#160;(3)</td><td width="30%" class="tabledata" >H11A&#8212;C11&#8212;H11B</td><td width="20%" class="tabledata" >108.1</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3&#8212;Cl1</td><td width="20%" class="tabledata" >119.9&#160;(2)</td><td width="30%" class="tabledata" >C14&#8212;C12&#8212;C13</td><td width="20%" class="tabledata" >117.9&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C3&#8212;Cl1</td><td width="20%" class="tabledata" >119.3&#160;(2)</td><td width="30%" class="tabledata" >C14&#8212;C12&#8212;C11</td><td width="20%" class="tabledata" >124.7&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C4&#8212;C3</td><td width="20%" class="tabledata" >119.3&#160;(3)</td><td width="30%" class="tabledata" >C13&#8212;C12&#8212;C11</td><td width="20%" class="tabledata" >117.3&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C4&#8212;H4A</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >O1&#8212;C13&#8212;C12</td><td width="20%" class="tabledata" >120.7&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4&#8212;H4A</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >O1&#8212;C13&#8212;C8</td><td width="20%" class="tabledata" >120.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;C6</td><td width="20%" class="tabledata" >122.4&#160;(3)</td><td width="30%" class="tabledata" >C12&#8212;C13&#8212;C8</td><td width="20%" class="tabledata" >118.93&#160;(19)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;H5A</td><td width="20%" class="tabledata" >118.8</td><td width="30%" class="tabledata" >C12&#8212;C14&#8212;C15</td><td width="20%" class="tabledata" >126.8&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C5&#8212;H5A</td><td width="20%" class="tabledata" >118.8</td><td width="30%" class="tabledata" >C12&#8212;C14&#8212;H14A</td><td width="20%" class="tabledata" >116.6</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >116.1&#160;(2)</td><td width="30%" class="tabledata" >C15&#8212;C14&#8212;H14A</td><td width="20%" class="tabledata" >116.6</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C6&#8212;C7</td><td width="20%" class="tabledata" >121.3&#160;(2)</td><td width="30%" class="tabledata" >C16&#8212;C15&#8212;C20</td><td width="20%" class="tabledata" >116.1&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6&#8212;C7</td><td width="20%" class="tabledata" >122.5&#160;(2)</td><td width="30%" class="tabledata" >C16&#8212;C15&#8212;C14</td><td width="20%" class="tabledata" >120.7&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C7&#8212;C6</td><td width="20%" class="tabledata" >128.4&#160;(2)</td><td width="30%" class="tabledata" >C20&#8212;C15&#8212;C14</td><td width="20%" class="tabledata" >123.1&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C7&#8212;H7A</td><td width="20%" class="tabledata" >115.8</td><td width="30%" class="tabledata" >C17&#8212;C16&#8212;C15</td><td width="20%" class="tabledata" >122.5&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7&#8212;H7A</td><td width="20%" class="tabledata" >115.8</td><td width="30%" class="tabledata" >C17&#8212;C16&#8212;H16A</td><td width="20%" class="tabledata" >118.8</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8&#8212;C13</td><td width="20%" class="tabledata" >116.5&#160;(2)</td><td width="30%" class="tabledata" >C15&#8212;C16&#8212;H16A</td><td width="20%" class="tabledata" >118.8</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8&#8212;C9</td><td width="20%" class="tabledata" >124.5&#160;(2)</td><td width="30%" class="tabledata" >C16&#8212;C17&#8212;C18</td><td width="20%" class="tabledata" >119.5&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C13&#8212;C8&#8212;C9</td><td width="20%" class="tabledata" >118.96&#160;(19)</td><td width="30%" class="tabledata" >C16&#8212;C17&#8212;H17A</td><td width="20%" class="tabledata" >120.3</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9&#8212;C10</td><td width="20%" class="tabledata" >113.2&#160;(2)</td><td width="30%" class="tabledata" >C18&#8212;C17&#8212;H17A</td><td width="20%" class="tabledata" >120.3</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9&#8212;H9A</td><td width="20%" class="tabledata" >108.9</td><td width="30%" class="tabledata" >C17&#8212;C18&#8212;C19</td><td width="20%" class="tabledata" >120.6&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C9&#8212;H9A</td><td width="20%" class="tabledata" >108.9</td><td width="30%" class="tabledata" >C17&#8212;C18&#8212;Cl3</td><td width="20%" class="tabledata" >119.7&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >108.9</td><td width="30%" class="tabledata" >C19&#8212;C18&#8212;Cl3</td><td width="20%" class="tabledata" >119.8&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >108.9</td><td width="30%" class="tabledata" >C20&#8212;C19&#8212;C18</td><td width="20%" class="tabledata" >118.9&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >H9A&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >107.8</td><td width="30%" class="tabledata" >C20&#8212;C19&#8212;H19A</td><td width="20%" class="tabledata" >120.6</td></tr><tr><td width="30%" class="tabledata" >C11&#8212;C10&#8212;C9</td><td width="20%" class="tabledata" >110.0&#160;(2)</td><td width="30%" class="tabledata" >C18&#8212;C19&#8212;H19A</td><td width="20%" class="tabledata" >120.6</td></tr><tr><td width="30%" class="tabledata" >C11&#8212;C10&#8212;H10A</td><td width="20%" class="tabledata" >109.7</td><td width="30%" class="tabledata" >C19&#8212;C20&#8212;C15</td><td width="20%" class="tabledata" >122.5&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C10&#8212;H10A</td><td width="20%" class="tabledata" >109.7</td><td width="30%" class="tabledata" >C19&#8212;C20&#8212;Cl4</td><td width="20%" class="tabledata" >117.9&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C11&#8212;C10&#8212;H10B</td><td width="20%" class="tabledata" >109.7</td><td width="30%" class="tabledata" >C15&#8212;C20&#8212;Cl4</td><td width="20%" class="tabledata" >119.59&#160;(19)</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C10&#8212;H10B</td><td width="20%" class="tabledata" >109.7</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" >C6&#8212;C1&#8212;C2&#8212;C3</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>1.9&#160;(4)</td><td width="30%" class="tabledata" >C11&#8212;C12&#8212;C13&#8212;O1</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>176.1&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >Cl2&#8212;C1&#8212;C2&#8212;C3</td><td width="20%" class="tabledata" >179.2&#160;(2)</td><td width="30%" class="tabledata" >C14&#8212;C12&#8212;C13&#8212;C8</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>173.9&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;C3&#8212;C4</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>1.9&#160;(4)</td><td width="30%" class="tabledata" >C11&#8212;C12&#8212;C13&#8212;C8</td><td width="20%" class="tabledata" >3.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;C3&#8212;Cl1</td><td width="20%" class="tabledata" >178.0&#160;(2)</td><td width="30%" class="tabledata" >C7&#8212;C8&#8212;C13&#8212;O1</td><td width="20%" class="tabledata" >5.7&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3&#8212;C4&#8212;C5</td><td width="20%" class="tabledata" >3.2&#160;(4)</td><td width="30%" class="tabledata" >C9&#8212;C8&#8212;C13&#8212;O1</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>173.0&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >Cl1&#8212;C3&#8212;C4&#8212;C5</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>176.7&#160;(2)</td><td width="30%" class="tabledata" >C7&#8212;C8&#8212;C13&#8212;C12</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>173.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4&#8212;C5&#8212;C6</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8&#160;(4)</td><td width="30%" class="tabledata" >C9&#8212;C8&#8212;C13&#8212;C12</td><td width="20%" class="tabledata" >7.9&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >4.1&#160;(4)</td><td width="30%" class="tabledata" >C13&#8212;C12&#8212;C14&#8212;C15</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>176.6&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >Cl2&#8212;C1&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>176.99&#160;(19)</td><td width="30%" class="tabledata" >C11&#8212;C12&#8212;C14&#8212;C15</td><td width="20%" class="tabledata" >6.7&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;C6&#8212;C7</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>176.9&#160;(2)</td><td width="30%" class="tabledata" >C12&#8212;C14&#8212;C15&#8212;C16</td><td width="20%" class="tabledata" >43.5&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >Cl2&#8212;C1&#8212;C6&#8212;C7</td><td width="20%" class="tabledata" >1.9&#160;(3)</td><td width="30%" class="tabledata" >C12&#8212;C14&#8212;C15&#8212;C20</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>140.1&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;C6&#8212;C1</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>2.8&#160;(4)</td><td width="30%" class="tabledata" >C20&#8212;C15&#8212;C16&#8212;C17</td><td width="20%" class="tabledata" >0.8&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;C6&#8212;C7</td><td width="20%" class="tabledata" >178.3&#160;(3)</td><td width="30%" class="tabledata" >C14&#8212;C15&#8212;C16&#8212;C17</td><td width="20%" class="tabledata" >177.5&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C6&#8212;C7&#8212;C8</td><td width="20%" class="tabledata" >145.0&#160;(3)</td><td width="30%" class="tabledata" >C15&#8212;C16&#8212;C17&#8212;C18</td><td width="20%" class="tabledata" >0.0&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6&#8212;C7&#8212;C8</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>36.1&#160;(4)</td><td width="30%" class="tabledata" >C16&#8212;C17&#8212;C18&#8212;C19</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7&#8212;C8&#8212;C13</td><td width="20%" class="tabledata" >179.4&#160;(2)</td><td width="30%" class="tabledata" >C16&#8212;C17&#8212;C18&#8212;Cl3</td><td width="20%" class="tabledata" >179.7&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7&#8212;C8&#8212;C9</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>2.0&#160;(4)</td><td width="30%" class="tabledata" >C17&#8212;C18&#8212;C19&#8212;C20</td><td width="20%" class="tabledata" >0.3&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8&#8212;C9&#8212;C10</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>161.0&#160;(2)</td><td width="30%" class="tabledata" >Cl3&#8212;C18&#8212;C19&#8212;C20</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>180.0&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C13&#8212;C8&#8212;C9&#8212;C10</td><td width="20%" class="tabledata" >17.6&#160;(3)</td><td width="30%" class="tabledata" >C18&#8212;C19&#8212;C20&#8212;C15</td><td width="20%" class="tabledata" >0.6&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9&#8212;C10&#8212;C11</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>53.5&#160;(3)</td><td width="30%" class="tabledata" >C18&#8212;C19&#8212;C20&#8212;Cl4</td><td width="20%" class="tabledata" >179.8&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C10&#8212;C11&#8212;C12</td><td width="20%" class="tabledata" >64.1&#160;(3)</td><td width="30%" class="tabledata" >C16&#8212;C15&#8212;C20&#8212;C19</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>1.1&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C11&#8212;C12&#8212;C14</td><td width="20%" class="tabledata" >138.1&#160;(3)</td><td width="30%" class="tabledata" >C14&#8212;C15&#8212;C20&#8212;C19</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>177.7&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C11&#8212;C12&#8212;C13</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>38.5&#160;(3)</td><td width="30%" class="tabledata" >C16&#8212;C15&#8212;C20&#8212;Cl4</td><td width="20%" class="tabledata" >179.69&#160;(18)</td></tr><tr><td width="30%" class="tabledata" >C14&#8212;C12&#8212;C13&#8212;O1</td><td width="20%" class="tabledata" >7.0&#160;(4)</td><td width="30%" class="tabledata" >C14&#8212;C15&#8212;C20&#8212;Cl4</td><td width="20%" class="tabledata" >3.1&#160;(3)</td></tr></table>
    266. 

  266. </div>
    267. 

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    268. 

  268. 

  269. <div class="tablewraphbondslong">
    270. 

  270. <a name="hydrogen-bondgeometry1"></a> <span class="heading3">Hydrogen-bond geometry (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    271. 

  271. <colgroup span="5">
    272. 

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    273. 

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    278. 

  278. <tr><td width="40%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H</td><td width="15%" class="tabledata" >H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td></tr><tr><td width="40%" class="tabledata" >C7&#8212;H7A&#183;&#183;&#183;Cl2</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.74</td><td width="15%" class="tabledata" >3.055&#160;(2)</td><td width="15%" class="tabledata" >101</td></tr><tr><td width="40%" class="tabledata" >C7&#8212;H7A&#183;&#183;&#183;O1</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.33</td><td width="15%" class="tabledata" >2.732&#160;(3)</td><td width="15%" class="tabledata" >105</td></tr><tr><td width="40%" class="tabledata" >C14&#8212;H14A&#183;&#183;&#183;O1</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.39</td><td width="15%" class="tabledata" >2.759&#160;(3)</td><td width="15%" class="tabledata" >103</td></tr></table>
    279. 

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    280. 

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    281. 

  281. 

  282. <div class="tablewraphbondsshort">
    283. 

  283. <a name="hydrogen-bondgeometry1"></a> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br />Hydrogen-bond geometry (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    284. 

  284. <colgroup span="5">
    285. 

  285. <col width="40%"></col>
    286. 

  286. <col width="15%"></col>
    287. 

  287. <col width="15%"></col>
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  288. <col width="15%"></col>
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  290. </colgroup>
    291. 

  291. <tr><td width="40%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H</td><td width="15%" class="tabledata" >H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td></tr><tr><td width="40%" class="tabledata" >C7&#8212;H7A&#183;&#183;&#183;Cl2</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.74</td><td width="15%" class="tabledata" >3.055&#160;(2)</td><td width="15%" class="tabledata" >101</td></tr><tr><td width="40%" class="tabledata" >C7&#8212;H7A&#183;&#183;&#183;O1</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.33</td><td width="15%" class="tabledata" >2.732&#160;(3)</td><td width="15%" class="tabledata" >105</td></tr><tr><td width="40%" class="tabledata" >C14&#8212;H14A&#183;&#183;&#183;O1</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.39</td><td width="15%" class="tabledata" >2.759&#160;(3)</td><td width="15%" class="tabledata" >103</td></tr></table>
    292. 

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    293. 

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    294. 

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    297. 

  297. <div class="references">
    298. 

  298. <a name="references"></a><a class="buttons" title="link to reference list" href="./at2592bdy.html#References">references</a>
    299. 

  299. </div>
    300. 

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    301. 

  301. <div class="publreferences">
    302. 

  302. <a name="publreferences"></a>
    303. 

  303. <div class="heading2">
    304. 

  304. References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    305. 

  305. </div>
    306. 

  306. <!-- endheading2div --><p>Bruker  (1997). <i>SADABS</i>, <i>SMART</i> and <i>SAINT</i>. Bruker AXS Inc., Madison, Wisconsin, USA.<br /><br />Butcher, R. J., Yathirajan, H. S., Sarojini, B. K., Narayana, B. &amp; Indira, J. (2006). <i>Acta Cryst.</i> E<b>62</b>, o1910&#8211;o1912.<br /><br />Deli, J., Lorand, T., Szabo, D. &amp; Foldesi, A. (1984). <i>Pharmazie</i>, <b>39</b>, 539&#8211;544.<br /><br />Jia, Z., Quail, J. W., Arora, V. K. &amp; Dimmock, J. R. (1989). <i>Acta Cryst.</i> C<b>45</b>, 285&#8211;289.<br /><br />Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>, 112&#8211;122.<br /><br />Yu, R. C., Yakimansky, A. V., Kothe, H., Voigt-Martin, I. G., Schollmeyer, D., Jansen, J., Zandbergen, H. &amp; Tenkovtsev, A. V. (2000). <i>Acta Cryst.</i> A<b>56</b>, 436&#8211;450.<br /><br /></p>
    307. 

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