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  27. <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="./bi2326.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2326sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2326sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./bi2326Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./bi2326sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./bi2326checkcif.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=diphenylamino%20or%20benzaldehyde&amp;from=bi2326" ><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="./bi2326contents.gif" alt="bi2326 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2009). E<b>65</b>, o149&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808042311">doi:10.1107/S1600536808042311</a></font> ]</p></div>
    28. 

  28. <h3>4-(Diphenylamino)benzaldehyde</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wang,%20H.">H.  Wang</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Xu,%20W.">W.  Xu</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhang,%20B.">B.  Zhang</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Xiao,%20W.">W.  Xiao</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wu,%20H.">H.  Wu</a></h3>
    29. 

  29. <div class="abstract">
    30. 

  30. <a name="abstract"></a>
    31. 

  31. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    32. 

  32. </div>
    33. 

  33. <!-- endheading2div --><p>In the title compound, C<span class="inf"><sub>19</sub></span>H<span class="inf"><sub>15</sub></span>NO, the N atom adopts an approximately trigonal-planar geometry, lying 0.07&nbsp;(1)&nbsp;&Aring; from the plane defined by its three neighbouring C atoms. The two phenyl rings and the benzaldehyde group form dihedral angles of 53.0&nbsp;(1)/47.2&nbsp;(1) and 29.0&nbsp;(1)&deg;, respectively, with this central plane.</p></div>
    34. 

  34. <!-- endabstractdiv -->
    35. 

  35. 

  36. 

  37. 

  38. 

  39. 

  40. <div class="contentslist">
    41. 

  41. <ul>
    42. 

  42. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    43. 

  43. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    44. 

  44. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    45. 

  45. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    46. 

  46. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    47. 

  47. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    48. 

  48. <li><a title="(I)" href="#chemicalname1">4-(Diphenylamino)benzaldehyde </a><ul>
    49. 

  49. <li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
    50. 

  50. <li><a title="Data collection" href="#datacollection1">Data collection</a></li>
    51. 

  51. <li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
    52. 

  52. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    53. 

  53. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
    54. 

  54. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    55. 

  55. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    56. 

  56. </ul></li>
    57. 

  57. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    58. 

  58. </ul>
    59. 

  59. </div>
    60. 

  60. <!-- endcontentslistdiv -->
    61. 

  61. 

  62. <div class="comment">
    63. 

  63. <a name="comment"></a>
    64. 

  64. <div class="heading2">
    65. 

  65. Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    66. 

  66. </div>
    67. 

  67. <!-- endheading2div --><p>Arylamine derivatives are common intermediates in the synthesis of many
    68. 

  68. compounds and polymers (Yao <i>et al.</i>, 2006; Beller, 1995).
    69. 

  69. We became
    70. 

  70. interested in using the Vilsmeier reaction to obtain the title compound, which
    71. 

  71. is a good intermediate for several compounds (Wang <i>et al.</i>,
    72. 

  72. 2005). In
    73. 

  73. the crystal structure (Fig. 1), the bond lengths and angles are within normal
    74. 

  74. ranges.</p>
    75. 

  75. </div>
    76. 

  76. <!-- endcommentdiv -->
    77. 

  77. 

  78. 

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

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

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

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

  83. </div>
    84. 

  84. <!-- endheading2div --><p>For details of the synthesis, see: Wang &amp; Zhou (2000). For arylamines,
    85. 

  85. see:
    86. 

  86. Beller (1995); Wang <i>et al.</i> (2005); Yao <i>et al.</i>
    87. 

  87. (2006).</p>
    88. 

  88. </div>
    89. 

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

  90. 

  91. 

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

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

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

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

  96. </div>
    97. 

  97. <!-- endheading2div --><p>The title compound was synthesised according to the published procedure (Wang &amp;
    98. 

  98. Zhou, 2000) and recrystallized from chloroform.</p>
    99. 

  99. </div>
    100. 

  100. <!-- endexperimentaldiv -->
    101. 

  101. 

  102. 

  103. <div class="refinement">
    104. 

  104. <a name="refinement"></a>
    105. 

  105. <div class="heading2">
    106. 

  106. Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    107. 

  107. </div>
    108. 

  108. <!-- endheading2div --><p>All H atoms were placed in geometrically idealized positions with C&#8212;H = 0.93 &#197; and refined using a riding model, with <i>U</i><sub>iso</sub>(H) =
    109. 

  109. 1.2<i>U</i><sub>eq</sub>(C).</p>
    110. 

  110. </div>
    111. 

  111. <!-- endrefinementdiv -->
    112. 

  112. 

  113. 

  114. <div class="computingdetails">
    115. 

  115. <a name="computingdetails"></a>
    116. 

  116. <div class="heading2">
    117. 

  117. Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    118. 

  118. </div>
    119. 

  119. <!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 2000); cell refinement: <i>SAINT</i> (Bruker, 2000); data reduction: <i>SAINT</i> (Bruker, 2000); 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>
    120. 

  120. </div>
    121. 

  121. <!-- endcomputingdetailsdiv -->
    122. 

  122. 

  123. 

  124. <div class="schemes">
    125. 

  125. <a href="./bi2326scheme1.gif"></a>
    126. 

  126. </div>
    127. 

  127. <!-- endschemesdiv -->
    128. 

  128. 

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

  130. 

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

  132. <a name="figures"></a>
    133. 

  133. <div class="heading2">
    134. 

  134. Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    135. 

  135. </div>
    136. 

  136. <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
    137. 

  137. <colgroup span="2">
    138. 

  138. <col width="110"></col>
    139. 

  139. <col></col>
    140. 

  140. </colgroup>
    141. 

  141. <tr><td class="nodecs" align="center" width="110">
    142. 

  142. <a href="./bi2326fig1.html"><img width="100" src="./bi2326fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
    143. 

  143. </td><td class="nodecs" valign="middle" >
    144. 

  144. <font size="2">Fig. 1.  Molecular structure of the title compound showing displacement ellipsoids at 50%
    145. 

  145. probability for non-H atoms.</font>
    146. 

  146. </td></tr>
    147. 

  147. </table>
    148. 

  148. </div>
    149. 

  149. 

  150. </div>
    151. 

  151. <!-- endfiguresdiv -->
    152. 

  152. 

  153. <div class="datablock1">
    154. 

  154. 

  155. 

  156. <div class="heading2">
    157. 

  157. <a name="chemicalname1"></a>4-(Diphenylamino)benzaldehyde <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    158. 

  158. </div>
    159. 

  159. <!-- endheading2div -->
    160. 

  160. 

  161. 

  162. <div class="tablewrapcrystaldatalong">
    163. 

  163. <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">
    164. 

  164. <colgroup span="2">
    165. 

  165. <col width="50%"></col>
    166. 

  166. <col width="50%"></col>
    167. 

  167. </colgroup>
    168. 

  168. <tr><td width="50%" class="tabledata" >C<sub>19</sub>H<sub>15</sub>NO</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 576</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 273.32</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.223 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation <br /><span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  -P 2ybc</td><td width="50%" class="tabledata" >Cell parameters from 843 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 12.1188 (8) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 2.6&#8211;18.1&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 11.4342 (8) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.08 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 10.9560 (7) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 292 K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 102.082 (2)&#186;</td><td width="50%" class="tabledata" >Needle, colorless</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 1484.53 (17)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.40 &#215; 0.10 &#215; 0.04 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 4</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    169. 

  169. </div>
    170. 

  170. <!-- endtablewrapcrystaldatalongdiv -->
    171. 

  171. 

  172. <div class="tablewrapdatacollectionlong">
    173. 

  173. <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">
    174. 

  174. <colgroup span="2">
    175. 

  175. <col width="50%"></col>
    176. 

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

  177. </colgroup>
    178. 

  178. <tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >2898 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >1393 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> = 0.087</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 292 K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 26.0&#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> = 1.7&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2000)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>14&#8594;14</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.971, <i>T</i><sub>max</sub> = 0.997</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>14&#8594;14</td></tr><tr><td width="50%" class="tabledata" >12673 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>13&#8594;13</td></tr></table><!-- endtabledatatable -->
    179. 

  179. </div>
    180. 

  180. <!-- endtablewrapdatacollectionlongdiv -->
    181. 

  181. 

  182. <div class="tablewraprefinementdatalong">
    183. 

  183. <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">
    184. 

  184. <colgroup span="2">
    185. 

  185. <col width="50%"></col>
    186. 

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

  187. </colgroup>
    188. 

  188. <tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >H-atom parameters constrained</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>)] = 0.056</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>) + (0.0688<i>P</i>)<sup>2</sup>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.153</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> &lt; 0.001</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 0.91</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.14 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2898 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>0.13 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >191 parameters</td><td width="50%" class="tabledata" >Extinction correction: SHELXL97 (Sheldrick, 2008), Fc<sup>*</sup>=kFc[1+0.001xFc<sup>2</sup><span style="font-family:Times">&#955;</span><sup>3</sup>/sin(2<span style="font-family:Times">&#952;</span>)]<sup>-1/4</sup></td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" >Extinction coefficient: 0.007 (2)</td></tr><tr><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    189. 

  189. </div>
    190. 

  190. <!-- endtablewraprefinementdatalongdiv -->
    191. 

  191. 

  192. <div class="tablewrapcrystaldatashort">
    193. 

  193. <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">
    194. 

  194. <colgroup span="2">
    195. 

  195. <col width="50%"></col>
    196. 

  196. <col width="50%"></col>
    197. 

  197. </colgroup>
    198. 

  198. <tr><td width="50%" class="tabledata" >C<sub>19</sub>H<sub>15</sub>NO</td><td width="50%" class="tabledata" ><i>V</i> = 1484.53 (17)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 273.32</td><td width="50%" class="tabledata" ><i>Z</i> = 4</td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 12.1188 (8) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.08 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 11.4342 (8) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 292 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 10.9560 (7) &#197;</td><td width="50%" class="tabledata" >0.40 &#215; 0.10 &#215; 0.04 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 102.082 (2)&#186;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    199. 

  199. </div>
    200. 

  200. <!-- endtablewrapcrystaldatashortdiv -->
    201. 

  201. 

  202. <div class="tablewrapdatacollectionshort">
    203. 

  203. <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">
    204. 

  204. <colgroup span="2">
    205. 

  205. <col width="50%"></col>
    206. 

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

  207. </colgroup>
    208. 

  208. <tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >2898 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2000)</td><td width="50%" class="tabledata" >1393 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> = 0.971, <i>T</i><sub>max</sub> = 0.997</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.087</td></tr><tr><td width="50%" class="tabledata" >12673 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    209. 

  209. </div>
    210. 

  210. <!-- endtablewrapdatacollectionshortdiv -->
    211. 

  211. 

  212. <div class="tablewraprefinementdatashort">
    213. 

  213. <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">
    214. 

  214. <colgroup span="2">
    215. 

  215. <col width="50%"></col>
    216. 

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

  217. </colgroup>
    218. 

  218. <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>)] = 0.056</td><td width="50%" class="tabledata" >191 parameters</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.153</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 0.91</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.14 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2898 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>0.13 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr></table><!-- endtabledatatable -->
    219. 

  219. </div>
    220. 

  220. <!-- endtablewraprefinementdatashortdiv -->
    221. 

  221. <div class="specialdetails">
    222. 

  222. 

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

  224. <a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    225. 

  225. <table style="table-layout:fixed" width="100%" class="tabledata">
    226. 

  226. <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)
    227. 

  227. are estimated using the full covariance matrix. The cell e.s.d.'s are taken
    228. 

  228. into account individually in the estimation of e.s.d.'s in distances, angles
    229. 

  229. and torsion angles; correlations between e.s.d.'s in cell parameters are only
    230. 

  230. used when they are defined by crystal symmetry. An approximate (isotropic)
    231. 

  231. treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    232. 

  232. planes.</p></td></tr>
    233. 

  233. <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
    234. 

  234. <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
    235. 

  235. <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
    236. 

  236. negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
    237. 

  237. <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>.
    238. 

  238. and is not relevant to the choice of reflections for refinement.
    239. 

  239. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
    240. 

  240. as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
    241. 

  241. even larger.</p></td></tr></table>
    242. 

  242. </div>
    243. 

  243. 

  244. </div>
    245. 

  245. <!-- endspecialdetailsdiv -->
    246. 

  246. 

  247. <div class="tablewrapcoords">
    248. 

  248. <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" >C1</td><td class="tabledata" >0.7834 (2)</td><td class="tabledata" >0.14287 (18)</td><td class="tabledata" >0.0025 (2)</td><td class="tabledata" >0.0483 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.6819 (2)</td><td class="tabledata" >0.09360 (19)</td><td class="tabledata" >0.0112 (3)</td><td class="tabledata" >0.0587 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2</td><td class="tabledata" >0.6307</td><td class="tabledata" >0.1360</td><td class="tabledata" >0.0460</td><td class="tabledata" >0.070*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.6555 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0192 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0318 (3)</td><td class="tabledata" >0.0624 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3</td><td class="tabledata" >0.5864</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0520</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0266</td><td class="tabledata" >0.075*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.7312 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0821 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0817 (3)</td><td class="tabledata" >0.0637 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4</td><td class="tabledata" >0.7136</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1578</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1102</td><td class="tabledata" >0.076*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.8329 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0340 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0896 (3)</td><td class="tabledata" >0.0659 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5</td><td class="tabledata" >0.8841</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0771</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1238</td><td class="tabledata" >0.079*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.8601 (2)</td><td class="tabledata" >0.0793 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0468 (2)</td><td class="tabledata" >0.0574 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6</td><td class="tabledata" >0.9295</td><td class="tabledata" >0.1116</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0514</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.9178 (2)</td><td class="tabledata" >0.27936 (18)</td><td class="tabledata" >0.1276 (2)</td><td class="tabledata" >0.0492 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.9540 (2)</td><td class="tabledata" >0.2101 (2)</td><td class="tabledata" >0.2309 (3)</td><td class="tabledata" >0.0645 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8</td><td class="tabledata" >0.9076</td><td class="tabledata" >0.1514</td><td class="tabledata" >0.2505</td><td class="tabledata" >0.077*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >1.0605 (3)</td><td class="tabledata" >0.2283 (3)</td><td class="tabledata" >0.3059 (3)</td><td class="tabledata" >0.0787 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9</td><td class="tabledata" >1.0850</td><td class="tabledata" >0.1817</td><td class="tabledata" >0.3759</td><td class="tabledata" >0.094*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >1.1294 (3)</td><td class="tabledata" >0.3147 (3)</td><td class="tabledata" >0.2769 (3)</td><td class="tabledata" >0.0790 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10</td><td class="tabledata" >1.2007</td><td class="tabledata" >0.3263</td><td class="tabledata" >0.3267</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >1.0929 (3)</td><td class="tabledata" >0.3832 (2)</td><td class="tabledata" >0.1750 (3)</td><td class="tabledata" >0.0811 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11</td><td class="tabledata" >1.1392</td><td class="tabledata" >0.4421</td><td class="tabledata" >0.1555</td><td class="tabledata" >0.097*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.9878 (2)</td><td class="tabledata" >0.3656 (2)</td><td class="tabledata" >0.1008 (3)</td><td class="tabledata" >0.0639 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12</td><td class="tabledata" >0.9638</td><td class="tabledata" >0.4128</td><td class="tabledata" >0.0312</td><td class="tabledata" >0.077*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.7402 (2)</td><td class="tabledata" >0.35282 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (2)</td><td class="tabledata" >0.0475 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.6713 (2)</td><td class="tabledata" >0.34636 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1196 (3)</td><td class="tabledata" >0.0593 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14</td><td class="tabledata" >0.6724</td><td class="tabledata" >0.2797</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1679</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.6009 (2)</td><td class="tabledata" >0.43842 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1657 (3)</td><td class="tabledata" >0.0612 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15</td><td class="tabledata" >0.5539</td><td class="tabledata" >0.4320</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2442</td><td class="tabledata" >0.073*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.5989 (2)</td><td class="tabledata" >0.53936 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0979 (3)</td><td class="tabledata" >0.0556 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.6677 (2)</td><td class="tabledata" >0.5467 (2)</td><td class="tabledata" >0.0200 (3)</td><td class="tabledata" >0.0605 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17</td><td class="tabledata" >0.6668</td><td class="tabledata" >0.6142</td><td class="tabledata" >0.0673</td><td class="tabledata" >0.073*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.7375 (2)</td><td class="tabledata" >0.45501 (19)</td><td class="tabledata" >0.0682 (3)</td><td class="tabledata" >0.0577 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18</td><td class="tabledata" >0.7830</td><td class="tabledata" >0.4610</td><td class="tabledata" >0.1476</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.5231 (2)</td><td class="tabledata" >0.6343 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1488 (3)</td><td class="tabledata" >0.0772 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19</td><td class="tabledata" >0.4757</td><td class="tabledata" >0.6210</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2260</td><td class="tabledata" >0.093*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.81100 (18)</td><td class="tabledata" >0.25939 (15)</td><td class="tabledata" >0.0479 (2)</td><td class="tabledata" >0.0567 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.51528 (17)</td><td class="tabledata" >0.72793 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1018 (2)</td><td class="tabledata" >0.0929 (8)</td><td class="tabledata" ></td></tr></table>
    249. 

  249. </div>
    250. 

  250. <!-- endtablewrapcoordsdiv -->
    251. 

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

  252. <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" >C1</td><td class="tabledata" >0.0461 (16)</td><td class="tabledata" >0.0370 (12)</td><td class="tabledata" >0.0592 (17)</td><td class="tabledata" >0.0004 (11)</td><td class="tabledata" >0.0050 (14)</td><td class="tabledata" >0.0024 (11)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0541 (17)</td><td class="tabledata" >0.0434 (14)</td><td class="tabledata" >0.078 (2)</td><td class="tabledata" >0.0030 (12)</td><td class="tabledata" >0.0132 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0002 (13)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0542 (18)</td><td class="tabledata" >0.0487 (15)</td><td class="tabledata" >0.080 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0060 (13)</td><td class="tabledata" >0.0049 (17)</td><td class="tabledata" >0.0013 (13)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.070 (2)</td><td class="tabledata" >0.0444 (14)</td><td class="tabledata" >0.069 (2)</td><td class="tabledata" >0.0000 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0034 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0046 (13)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.077 (2)</td><td class="tabledata" >0.0587 (17)</td><td class="tabledata" >0.0599 (19)</td><td class="tabledata" >0.0171 (15)</td><td class="tabledata" >0.0085 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0094 (13)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0515 (17)</td><td class="tabledata" >0.0579 (15)</td><td class="tabledata" >0.0632 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (13)</td><td class="tabledata" >0.0126 (15)</td><td class="tabledata" >0.0002 (13)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0497 (17)</td><td class="tabledata" >0.0421 (13)</td><td class="tabledata" >0.0533 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (12)</td><td class="tabledata" >0.0052 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0027 (12)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.063 (2)</td><td class="tabledata" >0.0678 (17)</td><td class="tabledata" >0.063 (2)</td><td class="tabledata" >0.0082 (14)</td><td class="tabledata" >0.0146 (17)</td><td class="tabledata" >0.0088 (15)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.077 (3)</td><td class="tabledata" >0.102 (2)</td><td class="tabledata" >0.054 (2)</td><td class="tabledata" >0.030 (2)</td><td class="tabledata" >0.0059 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0009 (17)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.059 (2)</td><td class="tabledata" >0.091 (2)</td><td class="tabledata" >0.080 (3)</td><td class="tabledata" >0.0012 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.035 (2)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.068 (2)</td><td class="tabledata" >0.0638 (18)</td><td class="tabledata" >0.105 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0069 (16)</td><td class="tabledata" >0.004 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0098 (19)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0566 (19)</td><td class="tabledata" >0.0577 (15)</td><td class="tabledata" >0.073 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0066 (14)</td><td class="tabledata" >0.0024 (16)</td><td class="tabledata" >0.0013 (14)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0466 (16)</td><td class="tabledata" >0.0380 (12)</td><td class="tabledata" >0.0558 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0024 (11)</td><td class="tabledata" >0.0063 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (11)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0660 (19)</td><td class="tabledata" >0.0441 (14)</td><td class="tabledata" >0.0625 (19)</td><td class="tabledata" >0.0027 (12)</td><td class="tabledata" >0.0010 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0066 (12)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.0591 (18)</td><td class="tabledata" >0.0515 (15)</td><td class="tabledata" >0.0662 (19)</td><td class="tabledata" >0.0039 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0025 (15)</td><td class="tabledata" >0.0006 (13)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.0484 (17)</td><td class="tabledata" >0.0430 (14)</td><td class="tabledata" >0.073 (2)</td><td class="tabledata" >0.0013 (11)</td><td class="tabledata" >0.0066 (16)</td><td class="tabledata" >0.0000 (13)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.0591 (18)</td><td class="tabledata" >0.0417 (14)</td><td class="tabledata" >0.081 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0023 (13)</td><td class="tabledata" >0.0158 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0126 (13)</td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.0561 (18)</td><td class="tabledata" >0.0489 (14)</td><td class="tabledata" >0.0638 (19)</td><td class="tabledata" >0.0003 (12)</td><td class="tabledata" >0.0027 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0047 (13)</td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.077 (2)</td><td class="tabledata" >0.0477 (16)</td><td class="tabledata" >0.103 (3)</td><td class="tabledata" >0.0085 (15)</td><td class="tabledata" >0.0115 (19)</td><td class="tabledata" >0.0079 (16)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.0526 (14)</td><td class="tabledata" >0.0375 (10)</td><td class="tabledata" >0.0714 (16)</td><td class="tabledata" >0.0000 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0067 (12)</td><td class="tabledata" >0.0017 (10)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0878 (16)</td><td class="tabledata" >0.0471 (11)</td><td class="tabledata" >0.143 (2)</td><td class="tabledata" >0.0126 (10)</td><td class="tabledata" >0.0210 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0011 (11)</td></tr></table>
    253. 

  253. </div>
    254. 

  254. <!-- endtablewrapadpsdiv -->
    255. 

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

  256. <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">
    257. 

  257. <colgroup span="4">
    258. 

  258. <col width="30%"></col>
    259. 

  259. <col width="20%"></col>
    260. 

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

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

  262. </colgroup>
    263. 

  263. <tr><td width="30%" class="tabledata" >C1&#8212;C2</td><td width="20%" class="tabledata" >1.375&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;C11</td><td width="20%" class="tabledata" >1.359&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C6</td><td width="20%" class="tabledata" >1.376&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;H10</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;N1</td><td width="20%" class="tabledata" >1.437&#160;(3)</td><td width="30%" class="tabledata" >C11&#8212;C12</td><td width="20%" class="tabledata" >1.375&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3</td><td width="20%" class="tabledata" >1.387&#160;(3)</td><td width="30%" class="tabledata" >C11&#8212;H11</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;H2</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C12&#8212;H12</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4</td><td width="20%" class="tabledata" >1.366&#160;(4)</td><td width="30%" class="tabledata" >C13&#8212;C14</td><td width="20%" class="tabledata" >1.383&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;H3</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C13&#8212;C18</td><td width="20%" class="tabledata" >1.402&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5</td><td width="20%" class="tabledata" >1.369&#160;(4)</td><td width="30%" class="tabledata" >C13&#8212;N1</td><td width="20%" class="tabledata" >1.407&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C14&#8212;C15</td><td width="20%" class="tabledata" >1.382&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6</td><td width="20%" class="tabledata" >1.394&#160;(3)</td><td width="30%" class="tabledata" >C14&#8212;H14</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;H5</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C15&#8212;C16</td><td width="20%" class="tabledata" >1.376&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;H6</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C15&#8212;H15</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C12</td><td width="20%" class="tabledata" >1.372&#160;(3)</td><td width="30%" class="tabledata" >C16&#8212;C17</td><td width="20%" class="tabledata" >1.385&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8</td><td width="20%" class="tabledata" >1.375&#160;(3)</td><td width="30%" class="tabledata" >C16&#8212;C19</td><td width="20%" class="tabledata" >1.456&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;N1</td><td width="20%" class="tabledata" >1.421&#160;(3)</td><td width="30%" class="tabledata" >C17&#8212;C18</td><td width="20%" class="tabledata" >1.381&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9</td><td width="20%" class="tabledata" >1.392&#160;(4)</td><td width="30%" class="tabledata" >C17&#8212;H17</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;H8</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C18&#8212;H18</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C10</td><td width="20%" class="tabledata" >1.373&#160;(4)</td><td width="30%" class="tabledata" >C19&#8212;O1</td><td width="20%" class="tabledata" >1.200&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;H9</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C19&#8212;H19</td><td width="20%" class="tabledata" >0.930</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" >119.9&#160;(2)</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;C12</td><td width="20%" class="tabledata" >120.2&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;N1</td><td width="20%" class="tabledata" >120.2&#160;(2)</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;H11</td><td width="20%" class="tabledata" >119.9</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C1&#8212;N1</td><td width="20%" class="tabledata" >119.9&#160;(2)</td><td width="30%" class="tabledata" >C12&#8212;C11&#8212;H11</td><td width="20%" class="tabledata" >119.9</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;C3</td><td width="20%" class="tabledata" >120.2&#160;(2)</td><td width="30%" class="tabledata" >C7&#8212;C12&#8212;C11</td><td width="20%" class="tabledata" >121.1&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;H2</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C7&#8212;C12&#8212;H12</td><td width="20%" class="tabledata" >119.5</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C2&#8212;H2</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C11&#8212;C12&#8212;H12</td><td width="20%" class="tabledata" >119.5</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C3&#8212;C2</td><td width="20%" class="tabledata" >119.9&#160;(3)</td><td width="30%" class="tabledata" >C14&#8212;C13&#8212;C18</td><td width="20%" class="tabledata" >118.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C3&#8212;H3</td><td width="20%" class="tabledata" >120.0</td><td width="30%" class="tabledata" >C14&#8212;C13&#8212;N1</td><td width="20%" class="tabledata" >121.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3&#8212;H3</td><td width="20%" class="tabledata" >120.0</td><td width="30%" class="tabledata" >C18&#8212;C13&#8212;N1</td><td width="20%" class="tabledata" >120.2&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4&#8212;C5</td><td width="20%" class="tabledata" >120.2&#160;(2)</td><td width="30%" class="tabledata" >C15&#8212;C14&#8212;C13</td><td width="20%" class="tabledata" >120.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4&#8212;H4</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C15&#8212;C14&#8212;H14</td><td width="20%" class="tabledata" >119.8</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C4&#8212;H4</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C13&#8212;C14&#8212;H14</td><td width="20%" class="tabledata" >119.8</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;C6</td><td width="20%" class="tabledata" >120.3&#160;(3)</td><td width="30%" class="tabledata" >C16&#8212;C15&#8212;C14</td><td width="20%" class="tabledata" >121.4&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;H5</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C16&#8212;C15&#8212;H15</td><td width="20%" class="tabledata" >119.3</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C5&#8212;H5</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C14&#8212;C15&#8212;H15</td><td width="20%" class="tabledata" >119.3</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >119.5&#160;(2)</td><td width="30%" class="tabledata" >C15&#8212;C16&#8212;C17</td><td width="20%" class="tabledata" >118.6&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C6&#8212;H6</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >C15&#8212;C16&#8212;C19</td><td width="20%" class="tabledata" >120.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6&#8212;H6</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >C17&#8212;C16&#8212;C19</td><td width="20%" class="tabledata" >121.3&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C12&#8212;C7&#8212;C8</td><td width="20%" class="tabledata" >119.0&#160;(3)</td><td width="30%" class="tabledata" >C18&#8212;C17&#8212;C16</td><td width="20%" class="tabledata" >120.7&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C12&#8212;C7&#8212;N1</td><td width="20%" class="tabledata" >120.6&#160;(2)</td><td width="30%" class="tabledata" >C18&#8212;C17&#8212;H17</td><td width="20%" class="tabledata" >119.6</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C7&#8212;N1</td><td width="20%" class="tabledata" >120.4&#160;(2)</td><td width="30%" class="tabledata" >C16&#8212;C17&#8212;H17</td><td width="20%" class="tabledata" >119.6</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8&#8212;C9</td><td width="20%" class="tabledata" >119.8&#160;(3)</td><td width="30%" class="tabledata" >C17&#8212;C18&#8212;C13</td><td width="20%" class="tabledata" >120.4&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8&#8212;H8</td><td width="20%" class="tabledata" >120.1</td><td width="30%" class="tabledata" >C17&#8212;C18&#8212;H18</td><td width="20%" class="tabledata" >119.8</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C8&#8212;H8</td><td width="20%" class="tabledata" >120.1</td><td width="30%" class="tabledata" >C13&#8212;C18&#8212;H18</td><td width="20%" class="tabledata" >119.8</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C9&#8212;C8</td><td width="20%" class="tabledata" >120.2&#160;(3)</td><td width="30%" class="tabledata" >O1&#8212;C19&#8212;C16</td><td width="20%" class="tabledata" >126.9&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C9&#8212;H9</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >O1&#8212;C19&#8212;H19</td><td width="20%" class="tabledata" >116.5</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9&#8212;H9</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C16&#8212;C19&#8212;H19</td><td width="20%" class="tabledata" >116.5</td></tr><tr><td width="30%" class="tabledata" >C11&#8212;C10&#8212;C9</td><td width="20%" class="tabledata" >119.7&#160;(3)</td><td width="30%" class="tabledata" >C13&#8212;N1&#8212;C7</td><td width="20%" class="tabledata" >121.32&#160;(18)</td></tr><tr><td width="30%" class="tabledata" >C11&#8212;C10&#8212;H10</td><td width="20%" class="tabledata" >120.1</td><td width="30%" class="tabledata" >C13&#8212;N1&#8212;C1</td><td width="20%" class="tabledata" >119.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C10&#8212;H10</td><td width="20%" class="tabledata" >120.1</td><td width="30%" class="tabledata" >C7&#8212;N1&#8212;C1</td><td width="20%" class="tabledata" >118.55&#160;(18)</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>1.3&#160;(4)</td><td width="30%" class="tabledata" >C14&#8212;C15&#8212;C16&#8212;C19</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>179.6&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C1&#8212;C2&#8212;C3</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>179.5&#160;(2)</td><td width="30%" class="tabledata" >C15&#8212;C16&#8212;C17&#8212;C18</td><td width="20%" class="tabledata" >0.5&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;C3&#8212;C4</td><td width="20%" class="tabledata" >0.7&#160;(4)</td><td width="30%" class="tabledata" >C19&#8212;C16&#8212;C17&#8212;C18</td><td width="20%" class="tabledata" >178.7&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3&#8212;C4&#8212;C5</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2&#160;(4)</td><td width="30%" class="tabledata" >C16&#8212;C17&#8212;C18&#8212;C13</td><td width="20%" class="tabledata" >0.3&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4&#8212;C5&#8212;C6</td><td width="20%" class="tabledata" >0.1&#160;(4)</td><td width="30%" class="tabledata" >C14&#8212;C13&#8212;C18&#8212;C17</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >1.2&#160;(4)</td><td width="30%" class="tabledata" >N1&#8212;C13&#8212;C18&#8212;C17</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>179.6&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C1&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >179.5&#160;(2)</td><td width="30%" class="tabledata" >C15&#8212;C16&#8212;C19&#8212;O1</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>177.5&#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>0.7&#160;(4)</td><td width="30%" class="tabledata" >C17&#8212;C16&#8212;C19&#8212;O1</td><td width="20%" class="tabledata" >4.4&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C12&#8212;C7&#8212;C8&#8212;C9</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1&#160;(4)</td><td width="30%" class="tabledata" >C14&#8212;C13&#8212;N1&#8212;C7</td><td width="20%" class="tabledata" >146.1&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C7&#8212;C8&#8212;C9</td><td width="20%" class="tabledata" >177.9&#160;(2)</td><td width="30%" class="tabledata" >C18&#8212;C13&#8212;N1&#8212;C7</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>34.5&#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>0.2&#160;(4)</td><td width="30%" class="tabledata" >C14&#8212;C13&#8212;N1&#8212;C1</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>23.9&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9&#8212;C10&#8212;C11</td><td width="20%" class="tabledata" >0.5&#160;(4)</td><td width="30%" class="tabledata" >C18&#8212;C13&#8212;N1&#8212;C1</td><td width="20%" class="tabledata" >155.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C10&#8212;C11&#8212;C12</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5&#160;(5)</td><td width="30%" class="tabledata" >C12&#8212;C7&#8212;N1&#8212;C13</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>42.9&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C7&#8212;C12&#8212;C11</td><td width="20%" class="tabledata" >0.1&#160;(4)</td><td width="30%" class="tabledata" >C8&#8212;C7&#8212;N1&#8212;C13</td><td width="20%" class="tabledata" >139.1&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C7&#8212;C12&#8212;C11</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>177.9&#160;(2)</td><td width="30%" class="tabledata" >C12&#8212;C7&#8212;N1&#8212;C1</td><td width="20%" class="tabledata" >127.3&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C11&#8212;C12&#8212;C7</td><td width="20%" class="tabledata" >0.2&#160;(4)</td><td width="30%" class="tabledata" >C8&#8212;C7&#8212;N1&#8212;C1</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>50.7&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C18&#8212;C13&#8212;C14&#8212;C15</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6&#160;(4)</td><td width="30%" class="tabledata" >C2&#8212;C1&#8212;N1&#8212;C13</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>58.8&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C13&#8212;C14&#8212;C15</td><td width="20%" class="tabledata" >178.8&#160;(2)</td><td width="30%" class="tabledata" >C6&#8212;C1&#8212;N1&#8212;C13</td><td width="20%" class="tabledata" >123.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C13&#8212;C14&#8212;C15&#8212;C16</td><td width="20%" class="tabledata" >1.4&#160;(4)</td><td width="30%" class="tabledata" >C2&#8212;C1&#8212;N1&#8212;C7</td><td width="20%" class="tabledata" >130.9&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C14&#8212;C15&#8212;C16&#8212;C17</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>1.4&#160;(4)</td><td width="30%" class="tabledata" >C6&#8212;C1&#8212;N1&#8212;C7</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>47.4&#160;(3)</td></tr></table>
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