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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="./at2615.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2615sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2615sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2615Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2615sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2615checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/citedin?at2615" ><img src="../../../../../graphics/citedinborder.gif" alt="cited in" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=furyl%20or%20propen&amp;from=at2615" ><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><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o1951&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808029152">doi:10.1107/S1600536808029152</a></font> ]</p></div>
    28. 

  28. <h3>3-(5-Methyl-2-furyl)-1-(<span class="it"><i>p</i></span>-tolyl)-2-propen-1-one</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=Wang,%20X.-B.">X.-B.  Wang</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>
    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>The title compound, C<span class="inf"><sub>15</sub></span>H<span class="inf"><sub>14</sub></span>O<span class="inf"><sub>2</sub></span>, was prepared from 4-methylhypnone and 5-methylfurfural by Clasion-Schmidt condensation. All of the bond lengths and bond angles are in normal ranges. The dihedral angle formed by the benzene ring and furan ring is 5.31&nbsp;(2).</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">3-(5-Methyl-2-furyl)-1-(<i>p</i>-tolyl)-2-propen-1-one </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>Among flavonoids, chalcones have been identified as interesting compounds having
    68. 

  68. multiple biological actions which include antiinflammatory (Hsieh <i>et
    69. 

  69. al.</i>,1998) and antioxidant (Anto <i>et al.</i>, 1994). Of
    70. 

  70. particular
    71. 

  71. interest, the effectiveness of chalcones against cancer has been investigated
    72. 

  72. (De Vincenzo <i>et al.</i>, 2000; Dimmock <i>et al.</i>, 1998).
    73. 

  73. As part of our
    74. 

  74. search for new biologically active compounds we synthesized the title compound
    75. 

  75. (I), and describe its structure here.</p><p>In the structure of (I) (Fig. 1), all of the bond lengths and bond angles fall
    76. 

  76. in the normal range (Zhou, 2007; Ali <i>et al.</i>, 2005). The
    77. 

  77. dihedral
    78. 

  78. angles formed by the benzene ring and furan ring is 5.31&#160;(2)&#176;. There are some
    79. 

  79. weak C&#8212;H&#183;&#183;&#183;O hydrogen bonds in the crystal structure (Table 1).</p>
    80. 

  80. </div>
    81. 

  81. <!-- endcommentdiv -->
    82. 

  82. 

  83. 

  84. <div class="relatedliterature">
    85. 

  85. <a name="relatedliterature"></a>
    86. 

  86. <div class="heading2">
    87. 

  87. Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    88. 

  88. </div>
    89. 

  89. <!-- endheading2div --><p>For the biological activity of chalcones, see: Hsieh <i>et al.</i>
    90. 

  90. (1998);</p><p>Anto <i>et al.</i> (1994). For the effectiveness of chalcones against
    91. 

  91. cancer,
    92. 

  92. see: De Vincenzo <i>et al.</i>  (2000); Dimmock <i>et al.</i>
    93. 

  93. (1998).</p><p>For bond-length and angle data, see: Ali <i>et al.</i> (2005);  Zhou
    94. 

  94. (2007).</p>
    95. 

  95. </div>
    96. 

  96. <!-- endrelatedliteraturediv -->
    97. 

  97. 

  98. 

  99. <div class="experimental">
    100. 

  100. <a name="experimental"></a>
    101. 

  101. <div class="heading2">
    102. 

  102. Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    103. 

  103. </div>
    104. 

  104. <!-- endheading2div --><p>A mixture of the 5-methylfurfural (0.02 mol), and 4-methylhypnone (0.02 mol)
    105. 

  105. and 10% NaOH (10 ml) was stirred in ethanol (30 mL) for 3 h to afford the
    106. 

  106. title compound (yield 85%). Single crystals suitable for X-ray measurements
    107. 

  107. were obtained by recrystallization from ethanol at room temperature.</p>
    108. 

  108. </div>
    109. 

  109. <!-- endexperimentaldiv -->
    110. 

  110. 

  111. 

  112. <div class="refinement">
    113. 

  113. <a name="refinement"></a>
    114. 

  114. <div class="heading2">
    115. 

  115. Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    116. 

  116. </div>
    117. 

  117. <!-- endheading2div --><p>H atoms were fixed geometrically and allowed to ride on their attached atoms,
    118. 

  118. with C&#8212;H distances = 0.93-0.96 &#197;, and with
    119. 

  119. <i>U</i><sub>iso</sub>=1.2&#8211;1.5<i>U</i><sub>eq</sub>.</p>
    120. 

  120. </div>
    121. 

  121. <!-- endrefinementdiv -->
    122. 

  122. 

  123. 

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

  125. <a name="computingdetails"></a>
    126. 

  126. <div class="heading2">
    127. 

  127. Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    128. 

  128. </div>
    129. 

  129. <!-- endheading2div --><p>Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).</p>
    130. 

  130. </div>
    131. 

  131. <!-- endcomputingdetailsdiv -->
    132. 

  132. 

  133. 

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

  135. <a href="./at2615scheme1.gif"></a>
    136. 

  136. </div>
    137. 

  137. <!-- endschemesdiv -->
    138. 

  138. 

  139. <div class="figures">
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  140. 

  141. <div class="tablewrap">
    142. 

  142. <a name="figures"></a>
    143. 

  143. <div class="heading2">
    144. 

  144. Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    145. 

  145. </div>
    146. 

  146. <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
    147. 

  147. <colgroup span="2">
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  148. <col width="110"></col>
    149. 

  149. <col></col>
    150. 

  150. </colgroup>
    151. 

  151. <tr><td class="nodecs" align="center" width="110">
    152. 

  152. <a href="./at2615fig1.html"><img width="100" src="./at2615fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
    153. 

  153. <br /><a href="./at2615fig2.html"><img width="100" src="./at2615fig2thm.gif" alt="[Figure 2]" align="middle"/></a>
    154. 

  154. <br /></td><td class="nodecs" valign="middle" >The structure of the title compound showing 30% probability displacement
    155. 

  155. ellipsoids and the atom-numbering scheme.</td></tr></table>
    156. 

  156. </div>
    157. 

  157. 

  158. </div>
    159. 

  159. <!-- endfiguresdiv -->
    160. 

  160. 

  161. <div class="datablock1">
    162. 

  162. 

  163. 

  164. <div class="heading2">
    165. 

  165. <a name="chemicalname1"></a>3-(5-Methyl-2-furyl)-1-(<i>p</i>-tolyl)-2-propen-1-one <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    166. 

  166. </div>
    167. 

  167. <!-- endheading2div -->
    168. 

  168. 

  169. 

  170. <div class="tablewrapcrystaldatalong">
    171. 

  171. <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">
    172. 

  172. <colgroup span="2">
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  173. <col width="50%"></col>
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  174. <col width="50%"></col>
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  175. </colgroup>
    176. 

  176. <tr><td width="50%" class="tabledata" >C<sub>15</sub>H<sub>14</sub>O<sub>2</sub></td><td width="50%" class="tabledata" ><i>F</i>(000) = 480</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 226.26</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.206 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, <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 1770 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 8.0394 (8) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 0.4&#8211;27.5&#176;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 17.0278 (17) &#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> = 10.6550 (8) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 121.347 (6)&#176;</td><td width="50%" class="tabledata" >Bar, colourless</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 1245.7 (2)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.2 &#215; 0.2 &#215; 0.2 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 4</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    177. 

  177. </div>
    178. 

  178. <!-- endtablewrapcrystaldatalongdiv -->
    179. 

  179. 

  180. <div class="tablewrapdatacollectionlong">
    181. 

  181. <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">
    182. 

  182. <colgroup span="2">
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  183. <col width="50%"></col>
    184. 

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

  185. </colgroup>
    186. 

  186. <tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector <br />diffractometer</td><td width="50%" class="tabledata" >1706 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.026</td></tr><tr><td width="50%" class="tabledata" >graphite</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 28.2&#176;, <span style="font-family:Times">&#952;</span><sub>min</sub> = 2.4&#176;</td></tr><tr><td width="50%" class="tabledata" >phi and <span style="font-family:Times">&#969;</span> scans</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>8<span style="font-family:Times">&#8594;</span>10</td></tr><tr><td width="50%" class="tabledata" >7980 measured reflections</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>17<span style="font-family:Times">&#8594;</span>22</td></tr><tr><td width="50%" class="tabledata" >2985 independent reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>13<span style="font-family:Times">&#8594;</span>13</td></tr></table><!-- endtabledatatable -->
    187. 

  187. </div>
    188. 

  188. <!-- endtablewrapdatacollectionlongdiv -->
    189. 

  189. 

  190. <div class="tablewraprefinementdatalong">
    191. 

  191. <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">
    192. 

  192. <colgroup span="2">
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  193. <col width="50%"></col>
    194. 

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

  195. </colgroup>
    196. 

  196. <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>)] = 0.043</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>) = 0.136</td><td width="50%" class="tabledata" >    <i>w</i> = 1/[<span style="font-family:Times">&#963;</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0613<i>P</i>)<sup>2</sup> + 0.0738<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> = 1.02</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" >2985 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.17 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >155 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>0.11 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >0 restraints</td><td width="50%" class="tabledata" >Extinction correction: SHELXL, 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: 0.011 (3)</td></tr></table><!-- endtabledatatable -->
    197. 

  197. </div>
    198. 

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    199. 

  199. 

  200. <div class="tablewrapcrystaldatashort">
    201. 

  201. <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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  205. </colgroup>
    206. 

  206. <tr><td width="50%" class="tabledata" >C<sub>15</sub>H<sub>14</sub>O<sub>2</sub></td><td width="50%" class="tabledata" ><i>V</i> = 1245.7 (2)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 226.26</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> radiation</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 8.0394 (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> = 17.0278 (17) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 10.6550 (8) &#197;</td><td width="50%" class="tabledata" >0.2 &#215; 0.2 &#215; 0.2 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 121.347 (6)&#176;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    207. 

  207. </div>
    208. 

  208. <!-- endtablewrapcrystaldatashortdiv -->
    209. 

  209. 

  210. <div class="tablewrapdatacollectionshort">
    211. 

  211. <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">
    212. 

  212. <colgroup span="2">
    213. 

  213. <col width="50%"></col>
    214. 

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

  215. </colgroup>
    216. 

  216. <tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector <br />diffractometer</td><td width="50%" class="tabledata" >1706 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >7980 measured reflections</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.026</td></tr><tr><td width="50%" class="tabledata" >2985 independent reflections</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 28.2&#176;</td></tr></table><!-- endtabledatatable -->
    217. 

  217. </div>
    218. 

  218. <!-- endtablewrapdatacollectionshortdiv -->
    219. 

  219. 

  220. <div class="tablewraprefinementdatashort">
    221. 

  221. <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">
    222. 

  222. <colgroup span="2">
    223. 

  223. <col width="50%"></col>
    224. 

  224. <col width="50%"></col>
    225. 

  225. </colgroup>
    226. 

  226. <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>)] = 0.043</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>) = 0.136</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.17 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.02</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.11 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2985 reflections</td><td width="50%" class="tabledata" >Absolute structure:  ?</td></tr><tr><td width="50%" class="tabledata" >155 parameters</td><td width="50%" class="tabledata" >Flack parameter: ?</td></tr><tr><td width="50%" class="tabledata" >0 restraints</td><td width="50%" class="tabledata" >Rogers parameter: ?</td></tr></table><!-- endtabledatatable -->
    227. 

  227. </div>
    228. 

  228. <!-- endtablewraprefinementdatashortdiv -->
    229. 

  229. <div class="specialdetails">
    230. 

  230. 

  231. <div class="tablewrap">
    232. 

  232. <a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    233. 

  233. <table style="table-layout:fixed" width="100%" class="tabledata">
    234. 

  234. <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)
    235. 

  235. are estimated using the full covariance matrix. The cell e.s.d.'s are taken
    236. 

  236. into account individually in the estimation of e.s.d.'s in distances, angles
    237. 

  237. and torsion angles; correlations between e.s.d.'s in cell parameters are only
    238. 

  238. used when they are defined by crystal symmetry. An approximate (isotropic)
    239. 

  239. treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    240. 

  240. planes.</p></td></tr>
    241. 

  241. <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
    242. 

  242. <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
    243. 

  243. <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
    244. 

  244. negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
    245. 

  245. <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>.
    246. 

  246. and is not relevant to the choice of reflections for refinement.
    247. 

  247. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
    248. 

  248. as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
    249. 

  249. even larger.</p></td></tr></table>
    250. 

  250. </div>
    251. 

  251. 

  252. </div>
    253. 

  253. <!-- endspecialdetailsdiv -->
    254. 

  254. 

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

  256. <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" >O1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.32694 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.22464 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.56944 (10)</td><td class="tabledata" >0.0574 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.14482 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.01503 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.24561 (13)</td><td class="tabledata" >0.0810 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5507 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.33021 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7020 (2)</td><td class="tabledata" >0.0892 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6226</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3521</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7991</td><td class="tabledata" >0.134*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6395</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3140</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6722</td><td class="tabledata" >0.134*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4632</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3691</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6347</td><td class="tabledata" >0.134*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4379 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.26168 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.70182 (17)</td><td class="tabledata" >0.0582 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4181 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.22529 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.80412 (18)</td><td class="tabledata" >0.0656 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4779</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2393</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9026</td><td class="tabledata" >0.079*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2899 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.16169 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.73553 (18)</td><td class="tabledata" >0.0665 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2497</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1259</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7804</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>0.2364 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.16241 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.59293 (16)</td><td class="tabledata" >0.0545 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1121 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.11417 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.47132 (18)</td><td class="tabledata" >0.0590 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0541</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0723</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4903</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0686 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.12165 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.33318 (17)</td><td class="tabledata" >0.0577 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1275</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1613</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3099</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0699 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.06898 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21687 (17)</td><td class="tabledata" >0.0591 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.1224 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.08231 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.06208 (16)</td><td class="tabledata" >0.0558 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0379 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.13889 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.02027 (18)</td><td class="tabledata" >0.0683 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0550</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1724</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0908</td><td class="tabledata" >0.082*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0888 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.14648 (11)</td><td class="tabledata" >0.1236 (2)</td><td class="tabledata" >0.0761 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" >0.0287</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1850</td><td class="tabledata" >0.1483</td><td class="tabledata" >0.091*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.2260 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.09881 (10)</td><td class="tabledata" >0.23223 (19)</td><td class="tabledata" >0.0701 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.3126 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.04334 (11)</td><td class="tabledata" >0.1911 (2)</td><td class="tabledata" >0.0802 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13A</td><td class="tabledata" >0.4077</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0108</td><td class="tabledata" >0.2624</td><td class="tabledata" >0.096*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.2624 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.03474 (10)</td><td class="tabledata" >0.04727 (19)</td><td class="tabledata" >0.0734 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14A</td><td class="tabledata" >0.3235</td><td class="tabledata" >0.0036</td><td class="tabledata" >0.0231</td><td class="tabledata" >0.088*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.2803 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.10657 (13)</td><td class="tabledata" >0.3896 (2)</td><td class="tabledata" >0.0940 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15A</td><td class="tabledata" >0.2064</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1483</td><td class="tabledata" >0.3979</td><td class="tabledata" >0.141*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15B</td><td class="tabledata" >0.2525</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0582</td><td class="tabledata" >0.4215</td><td class="tabledata" >0.141*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15C</td><td class="tabledata" >0.4168</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1181</td><td class="tabledata" >0.4500</td><td class="tabledata" >0.141*</td><td class="tabledata" ></td></tr></table>
    257. 

  257. </div>
    258. 

  258. <!-- endtablewrapcoordsdiv -->
    259. 

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

  260. <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" >O1</td><td class="tabledata" >0.0672 (6)</td><td class="tabledata" >0.0599 (6)</td><td class="tabledata" >0.0517 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0065 (5)</td><td class="tabledata" >0.0355 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0031 (5)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.1026 (9)</td><td class="tabledata" >0.0684 (7)</td><td class="tabledata" >0.0750 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0265 (7)</td><td class="tabledata" >0.0484 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0067 (6)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.1063 (15)</td><td class="tabledata" >0.0854 (13)</td><td class="tabledata" >0.0788 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0308 (11)</td><td class="tabledata" >0.0503 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0160 (10)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0607 (9)</td><td class="tabledata" >0.0627 (9)</td><td class="tabledata" >0.0534 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0021 (7)</td><td class="tabledata" >0.0313 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0068 (7)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0744 (10)</td><td class="tabledata" >0.0738 (10)</td><td class="tabledata" >0.0502 (9)</td><td class="tabledata" >0.0001 (9)</td><td class="tabledata" >0.0335 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0025 (8)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0812 (11)</td><td class="tabledata" >0.0691 (10)</td><td class="tabledata" >0.0588 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0043 (9)</td><td class="tabledata" >0.0430 (9)</td><td class="tabledata" >0.0049 (8)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0587 (9)</td><td class="tabledata" >0.0546 (9)</td><td class="tabledata" >0.0566 (9)</td><td class="tabledata" >0.0013 (7)</td><td class="tabledata" >0.0345 (7)</td><td class="tabledata" >0.0025 (7)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0630 (9)</td><td class="tabledata" >0.0544 (9)</td><td class="tabledata" >0.0658 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0025 (7)</td><td class="tabledata" >0.0379 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0015 (7)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0614 (9)</td><td class="tabledata" >0.0544 (9)</td><td class="tabledata" >0.0602 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0044 (7)</td><td class="tabledata" >0.0337 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (7)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0624 (9)</td><td class="tabledata" >0.0513 (9)</td><td class="tabledata" >0.0649 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0011 (7)</td><td class="tabledata" >0.0341 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0021 (7)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0567 (9)</td><td class="tabledata" >0.0517 (8)</td><td class="tabledata" >0.0568 (9)</td><td class="tabledata" >0.0029 (7)</td><td class="tabledata" >0.0280 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0030 (7)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0672 (10)</td><td class="tabledata" >0.0725 (11)</td><td class="tabledata" >0.0608 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0082 (8)</td><td class="tabledata" >0.0302 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0020 (8)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0758 (12)</td><td class="tabledata" >0.0849 (12)</td><td class="tabledata" >0.0676 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0017 (10)</td><td class="tabledata" >0.0374 (10)</td><td class="tabledata" >0.0088 (9)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0721 (11)</td><td class="tabledata" >0.0747 (11)</td><td class="tabledata" >0.0597 (11)</td><td class="tabledata" >0.0223 (9)</td><td class="tabledata" >0.0315 (9)</td><td class="tabledata" >0.0060 (8)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0872 (13)</td><td class="tabledata" >0.0762 (12)</td><td class="tabledata" >0.0610 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0049 (10)</td><td class="tabledata" >0.0273 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0138 (9)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0856 (12)</td><td class="tabledata" >0.0631 (10)</td><td class="tabledata" >0.0683 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0131 (9)</td><td class="tabledata" >0.0378 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0096 (8)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.1016 (14)</td><td class="tabledata" >0.1128 (16)</td><td class="tabledata" >0.0632 (12)</td><td class="tabledata" >0.0270 (12)</td><td class="tabledata" >0.0398 (11)</td><td class="tabledata" >0.0108 (10)</td></tr></table>
    261. 

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    263. 

  263. <div class="tablewrapgeomlong">
    264. 

  264. <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">
    265. 

  265. <colgroup span="4">
    266. 

  266. <col width="30%"></col>
    267. 

  267. <col width="20%"></col>
    268. 

  268. <col width="30%"></col>
    269. 

  269. <col width="20%"></col>
    270. 

  270. </colgroup>
    271. 

  271. <tr><td width="30%" class="tabledata" >O1&#8212;C2</td><td width="20%" class="tabledata" >1.3689&#160;(17)</td><td width="30%" class="tabledata" >C7&#8212;H7A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C5</td><td width="20%" class="tabledata" >1.3800&#160;(16)</td><td width="30%" class="tabledata" >C8&#8212;C9</td><td width="20%" class="tabledata" >1.492&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >O2&#8212;C8</td><td width="20%" class="tabledata" >1.2218&#160;(17)</td><td width="30%" class="tabledata" >C9&#8212;C10</td><td width="20%" class="tabledata" >1.379&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2</td><td width="20%" class="tabledata" >1.477&#160;(2)</td><td width="30%" class="tabledata" >C9&#8212;C14</td><td width="20%" class="tabledata" >1.384&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;H1A</td><td width="20%" class="tabledata" >0.9600</td><td width="30%" class="tabledata" >C10&#8212;C11</td><td width="20%" class="tabledata" >1.372&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;H1B</td><td width="20%" class="tabledata" >0.9600</td><td width="30%" class="tabledata" >C10&#8212;H10A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;H1C</td><td width="20%" class="tabledata" >0.9600</td><td width="30%" class="tabledata" >C11&#8212;C12</td><td width="20%" class="tabledata" >1.374&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3</td><td width="20%" class="tabledata" >1.333&#160;(2)</td><td width="30%" class="tabledata" >C11&#8212;H11A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4</td><td width="20%" class="tabledata" >1.409&#160;(2)</td><td width="30%" class="tabledata" >C12&#8212;C13</td><td width="20%" class="tabledata" >1.374&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;H3A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C12&#8212;C15</td><td width="20%" class="tabledata" >1.503&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5</td><td width="20%" class="tabledata" >1.347&#160;(2)</td><td width="30%" class="tabledata" >C13&#8212;C14</td><td width="20%" class="tabledata" >1.374&#160;(2)</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" >C13&#8212;H13A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6</td><td width="20%" class="tabledata" >1.416&#160;(2)</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" >C6&#8212;C7</td><td width="20%" class="tabledata" >1.330&#160;(2)</td><td width="30%" class="tabledata" >C15&#8212;H15A</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;H6A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C15&#8212;H15B</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8</td><td width="20%" class="tabledata" >1.464&#160;(2)</td><td width="30%" class="tabledata" >C15&#8212;H15C</td><td width="20%" class="tabledata" >0.9600</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;O1&#8212;C5</td><td width="20%" class="tabledata" >106.82&#160;(11)</td><td width="30%" class="tabledata" >O2&#8212;C8&#8212;C9</td><td width="20%" class="tabledata" >119.91&#160;(14)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;H1A</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C7&#8212;C8&#8212;C9</td><td width="20%" class="tabledata" >119.74&#160;(14)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;H1B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C10&#8212;C9&#8212;C14</td><td width="20%" class="tabledata" >117.28&#160;(15)</td></tr><tr><td width="30%" class="tabledata" >H1A&#8212;C1&#8212;H1B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C10&#8212;C9&#8212;C8</td><td width="20%" class="tabledata" >124.02&#160;(14)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;H1C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C14&#8212;C9&#8212;C8</td><td width="20%" class="tabledata" >118.69&#160;(15)</td></tr><tr><td width="30%" class="tabledata" >H1A&#8212;C1&#8212;H1C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C11&#8212;C10&#8212;C9</td><td width="20%" class="tabledata" >121.08&#160;(16)</td></tr><tr><td width="30%" class="tabledata" >H1B&#8212;C1&#8212;H1C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C11&#8212;C10&#8212;H10A</td><td width="20%" class="tabledata" >119.5</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C2&#8212;O1</td><td width="20%" class="tabledata" >109.70&#160;(14)</td><td width="30%" class="tabledata" >C9&#8212;C10&#8212;H10A</td><td width="20%" class="tabledata" >119.5</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C2&#8212;C1</td><td width="20%" class="tabledata" >134.46&#160;(16)</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;C12</td><td width="20%" class="tabledata" >121.87&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C2&#8212;C1</td><td width="20%" class="tabledata" >115.83&#160;(13)</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;H11A</td><td width="20%" class="tabledata" >119.1</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3&#8212;C4</td><td width="20%" class="tabledata" >107.42&#160;(15)</td><td width="30%" class="tabledata" >C12&#8212;C11&#8212;H11A</td><td width="20%" class="tabledata" >119.1</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3&#8212;H3A</td><td width="20%" class="tabledata" >126.3</td><td width="30%" class="tabledata" >C11&#8212;C12&#8212;C13</td><td width="20%" class="tabledata" >117.08&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C3&#8212;H3A</td><td width="20%" class="tabledata" >126.3</td><td width="30%" class="tabledata" >C11&#8212;C12&#8212;C15</td><td width="20%" class="tabledata" >121.90&#160;(18)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C4&#8212;C3</td><td width="20%" class="tabledata" >107.23&#160;(14)</td><td width="30%" class="tabledata" >C13&#8212;C12&#8212;C15</td><td width="20%" class="tabledata" >121.02&#160;(18)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C4&#8212;H4A</td><td width="20%" class="tabledata" >126.4</td><td width="30%" class="tabledata" >C12&#8212;C13&#8212;C14</td><td width="20%" class="tabledata" >121.72&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4&#8212;H4A</td><td width="20%" class="tabledata" >126.4</td><td width="30%" class="tabledata" >C12&#8212;C13&#8212;H13A</td><td width="20%" class="tabledata" >119.1</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;O1</td><td width="20%" class="tabledata" >108.82&#160;(13)</td><td width="30%" class="tabledata" >C14&#8212;C13&#8212;H13A</td><td width="20%" class="tabledata" >119.1</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;C6</td><td width="20%" class="tabledata" >133.33&#160;(14)</td><td width="30%" class="tabledata" >C13&#8212;C14&#8212;C9</td><td width="20%" class="tabledata" >120.96&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C5&#8212;C6</td><td width="20%" class="tabledata" >117.85&#160;(13)</td><td width="30%" class="tabledata" >C13&#8212;C14&#8212;H14A</td><td width="20%" class="tabledata" >119.5</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >127.68&#160;(15)</td><td width="30%" class="tabledata" >C9&#8212;C14&#8212;H14A</td><td width="20%" class="tabledata" >119.5</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C6&#8212;H6A</td><td width="20%" class="tabledata" >116.2</td><td width="30%" class="tabledata" >C12&#8212;C15&#8212;H15A</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6&#8212;H6A</td><td width="20%" class="tabledata" >116.2</td><td width="30%" class="tabledata" >C12&#8212;C15&#8212;H15B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7&#8212;C8</td><td width="20%" class="tabledata" >121.64&#160;(14)</td><td width="30%" class="tabledata" >H15A&#8212;C15&#8212;H15B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7&#8212;H7A</td><td width="20%" class="tabledata" >119.2</td><td width="30%" class="tabledata" >C12&#8212;C15&#8212;H15C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C7&#8212;H7A</td><td width="20%" class="tabledata" >119.2</td><td width="30%" class="tabledata" >H15A&#8212;C15&#8212;H15C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >O2&#8212;C8&#8212;C7</td><td width="20%" class="tabledata" >120.35&#160;(15)</td><td width="30%" class="tabledata" >H15B&#8212;C15&#8212;H15C</td><td width="20%" class="tabledata" >109.5</td></tr></table>
    272. 

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    278. 

  278. <a name="references"></a><a class="buttons" title="link to reference list" href="./at2615bdy.html#References">references</a>
    279. 

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    281. 

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  283. <div class="heading2">
    284. 

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