PageRenderTime 166ms CodeModel.GetById 22ms RepoModel.GetById 2ms app.codeStats 1ms

/download/14287b25-cda8-478f-9311-34e74da93607/at2637.html

https://bitbucket.org/petermr/crystaleyetestdata
HTML | 326 lines | 259 code | 36 blank | 31 comment | 0 complexity | 17fc302c54899a560fe1adeeed8039ea MD5 | raw file
    

  1. <!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN"
    2. 

  2.        "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd"><html>
    3. 

  3. <head>
    4. 

  4. <title>(IUCr) Crystallography Journals Online - supplementary material</title>
    5. 

  5. <meta name="copyright" content="&#169; International Union of Crystallography 2009" />
    6. 

  6. <style type="text/css">
    7. 

  7. 	
    8. 

  8.          <!--/* <![CDATA[ */
    9. 

  9. 	  a {color:#000066; text-decoration: none;}
    10. 

  10. 	  a:hover {color:#000000; text-decoration: underline;}
    11. 

  11.           .bluetable {border: 2px solid #99ccff;}
    12. 

  12.           .openurllink {position: absolute; right: 1.0em;} 
    13. 

  13.           h1, h2, h3 {margin-top: 0em; margin-bottom: 0.5em;padding: 0em;}
    14. 

  14.          /* ]]> */-->
    15. 

  15. </style>
    16. 

  16. <script language="JavaScript" src="http://journals.iucr.org/javascript/scripts.js" type="text/javascript" ></script><script type="text/javascript">
    17. 

  17. var gaJsHost = (("https:" ==
    18. 

  18. document.location.protocol) ? "https://ssl." : "http://www.");
    19. 

  19. document.write(unescape("%3Cscript src='" + gaJsHost
    20. 

  20. + "google-analytics.com/ga.js' type='text/javascript'%3E%3C/script%3E"));
    21. 

  21. </script>
    22. 

  22. <script type="text/javascript">
    23. 

  23. var pageTracker = _gat._getTracker("UA-187984-3");
    24. 

  24. pageTracker._trackPageview();
    25. 

  25. </script><link href="../../../../../styles/publcif.css" rel="stylesheet" type="text/css" /></head>
    26. 

  26. <body bgcolor="#FFFFFF" text="#000000" >
    27. 

  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="./at2637.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2637sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2637sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2637Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2637sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2637checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/citedin?at2637" ><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%20(tetraoxaspiro%20and%20undecane)&amp;from=at2637" ><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="./at2637contents.gif" alt="at2637 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o2130&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808032996">doi:10.1107/S1600536808032996</a></font> ]</p></div>
    28. 

  28. <h3>3,9-Di-2-furyl-2,4,8,10-tetraoxaspiro[5.5]undecane</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Lin,%20J.">J.  Lin</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>16</sub></span>O<span class="inf"><sub>6</sub></span>, was prepared by reaction of 2,2-bis(hydroxymethyl)propane-1,3-diol with 2-furaldehyde in the presence of hydrochloric acid at room temperature. The asymmetric unit contains two crystallographically independent molecules. In these two molecules, the dihedral angles between the five-membered rings are 56.4&nbsp;(3) and 56.3&nbsp;(3)&deg;. The six-membered rings adopt chair conformations. Intermolecular C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" /><img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif" /> interactions link the molecules and may be effective in the stabilization of the crystal structure.</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">3,9-Di-2-furyl-2,4,8,10-tetraoxaspiro[5.5]undecane </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. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    57. 

  57. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    58. 

  58. </ul></li>
    59. 

  59. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    60. 

  60. </ul>
    61. 

  61. </div>
    62. 

  62. <!-- endcontentslistdiv -->
    63. 

  63. 

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

  65. <a name="comment"></a>
    66. 

  66. <div class="heading2">
    67. 

  67. Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    68. 

  68. </div>
    69. 

  69. <!-- endheading2div --><p>The di-acetals of pentaerythritol are a series of useful organic compounds.
    70. 

  70. They have been used as important intermediates in the synthesis of pesticides
    71. 

  71. (Jermy &amp; Pandurangan, 2005). we sythesis the title compound (I) and
    72. 

  72. report its
    73. 

  73. crystal structure here.</p><p>In the crystal structure of (I), the asymmetric unit contains two
    74. 

  74. crystallographically independent molecules (Fig. 1). The dihedral angle formed
    75. 

  75. by the ring (O1A/C1A&#8211;C4A) and the ring (O6A/C12A&#8211;C15A) is 56.4&#160;(3)&#176; and
    76. 

  76. 56.3&#160;(3)&#176; for the ring (O1CA/C1C&#8211;C4C) and the ring (O6C/C12C&#8211;C15C). The
    77. 

  77. six-membered rings of the two independent molecules of (I),
    78. 

  78. (O2A/O3A/C5A&#8211;C8A), (O2C/O3C/C5C&#8211;C8C), (O4A/O5A/C8A&#8211;C11A) and
    79. 

  79. (O4C/O5C/C8C&#8211;C11C) have chair conformations [the puckering parameters: Q<sub>T</sub> =
    80. 

  80. 0.564&#160;(5) &#197;, <span style="font-family:Times">&#966;</span> = 170&#160;(15)&#176;, <span style="font-family:Times">&#952;</span> = 0.0&#160;(5)&#176;; Q<sub>T</sub> = 0.563&#160;(5) &#197;, <span style="font-family:Times">&#966;</span> =
    81. 

  81. 244&#160;(10)&#176;, <span style="font-family:Times">&#952;</span> = 176.7&#160;(5)&#176;; Q<sub>T</sub> = 0.574&#160;(5) &#197;, <span style="font-family:Times">&#966;</span> = 292&#160;(9)&#176;, <span style="font-family:Times">&#952;</span> = 2.3&#160;(5)&#176;
    82. 

  82. and Q<sub>T</sub> = 0.573&#160;(5) &#197;, <span style="font-family:Times">&#966;</span> = 309&#160;(22)&#176;, <span style="font-family:Times">&#952;</span> = 178.1&#160;(5)&#176;, respectively (Cremer
    83. 

  83. &amp; Pople, 1975)].</p><p>Intermolecular C&#183;&#183;&#183;H&#183;&#183;&#183;<span style="font-family:Times">&#960;</span> link the molecules and may be effective in the
    84. 

  84. stabilization of the crystal structure (Table 1).</p>
    85. 

  85. </div>
    86. 

  86. <!-- endcommentdiv -->
    87. 

  87. 

  88. 

  89. <div class="relatedliterature">
    90. 

  90. <a name="relatedliterature"></a>
    91. 

  91. <div class="heading2">
    92. 

  92. Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    93. 

  93. </div>
    94. 

  94. <!-- endheading2div --><p>For background on di-acetals of pentaerythritol, see: Jermy &amp; Pandurangan
    95. 

  95. (2005). For puckering parameters, see: Cremer &amp; Pople (1975).
    96. 

  96. <b>Please check
    97. 

  97. changes</b></p>
    98. 

  98. </div>
    99. 

  99. <!-- endrelatedliteraturediv -->
    100. 

  100. 

  101. 

  102. <div class="experimental">
    103. 

  103. <a name="experimental"></a>
    104. 

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

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

  106. </div>
    107. 

  107. <!-- endheading2div --><p>The title compound (I) was prepared by the process as following: ethyl
    108. 

  108. isonicotinate 1.51 g (0.01 mol) and hydrazine hydrate 0.32 g (0.01 mol) with
    109. 

  109. ethanol at 377 K for 3 h, afford ivory-white compound A 1.32 g (yield 96%),
    110. 

  110. then add 0.06 ml carbon disulfide and KOH 0.56 g(0.01 mol) with ethanol,
    111. 

  111. stirred at room temperature for 5 h, afford yellow compound B 2.0 g (yield
    112. 

  112. 85.6%). At last, add 0.32 g hydrazine hydrate to the compound B with water at
    113. 

  113. 377 K for 12 h. Single crystals suitable for X-ray measurements were obtained
    114. 

  114. by recrystallization from DMF-HCl(3:1) at 334 K.</p>
    115. 

  115. </div>
    116. 

  116. <!-- endexperimentaldiv -->
    117. 

  117. 

  118. 

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

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

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

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

  123. </div>
    124. 

  124. <!-- endheading2div --><p>H atoms were positioned geometrically and allowed to ride on their parent
    125. 

  125. atoms, with C&#8212;H = 0.93&#8211;0.97 &#197;, and with <i>U</i><sub>iso</sub>(H) =
    126. 

  126. 1.2<i>U</i><sub>eq</sub> of the parent atoms. In the absence of significant anomalous
    127. 

  127. scattering effects, Friedel pairs have been merged.</p>
    128. 

  128. </div>
    129. 

  129. <!-- endrefinementdiv -->
    130. 

  130. 

  131. 

  132. <div class="computingdetails">
    133. 

  133. <a name="computingdetails"></a>
    134. 

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

  135. Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    136. 

  136. </div>
    137. 

  137. <!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 1997); cell refinement: <i>SAINT</i> (Bruker, 1997); data reduction: <i>SAINT</i> (Bruker, 1997); program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick, 2008); program(s) used to refine structure: <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
    138. 

  138. </div>
    139. 

  139. <!-- endcomputingdetailsdiv -->
    140. 

  140. 

  141. 

  142. <div class="schemes">
    143. 

  143. <a href="./at2637scheme1.gif"></a>
    144. 

  144. </div>
    145. 

  145. <!-- endschemesdiv -->
    146. 

  146. 

  147. <div class="figures">
    148. 

  148. 

  149. <div class="tablewrap">
    150. 

  150. <a name="figures"></a>
    151. 

  151. <div class="heading2">
    152. 

  152. Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    153. 

  153. </div>
    154. 

  154. <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
    155. 

  155. <colgroup span="2">
    156. 

  156. <col width="110"></col>
    157. 

  157. <col></col>
    158. 

  158. </colgroup>
    159. 

  159. <tr><td class="nodecs" align="center" width="110">
    160. 

  160. <a href="./at2637fig1.html"><img width="100" src="./at2637fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
    161. 

  161. </td><td class="nodecs" valign="middle" >
    162. 

  162. <font size="2">Fig. 1.  The molecular structure of (I) with the atom-labeling scheme. Displacement
    163. 

  163. ellipsoids are drawn at the 30% probability level.</font>
    164. 

  164. </td></tr>
    165. 

  165. </table>
    166. 

  166. </div>
    167. 

  167. 

  168. </div>
    169. 

  169. <!-- endfiguresdiv -->
    170. 

  170. 

  171. <div class="datablock1">
    172. 

  172. 

  173. 

  174. <div class="heading2">
    175. 

  175. <a name="chemicalname1"></a>3,9-Di-2-furyl-2,4,8,10-tetraoxaspiro[5.5]undecane <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    176. 

  176. </div>
    177. 

  177. <!-- endheading2div -->
    178. 

  178. 

  179. 

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

  181. <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">
    182. 

  182. <colgroup span="2">
    183. 

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

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

  185. </colgroup>
    186. 

  186. <tr><td width="50%" class="tabledata" >C<sub>15</sub>H<sub>16</sub>O<sub>6</sub></td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 1232</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 292.28</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.384 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>c</i><i>a</i>2<sub>1</sub></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 2c -2ac</td><td width="50%" class="tabledata" >Cell parameters from 2523 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 11.756 (3) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 1.9&#8211;28.8&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 5.5832 (13) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.11 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 42.728 (9) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 273 K</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 2804.5 (11)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >Bar, colourless</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 8</td><td width="50%" class="tabledata" >0.20 &#215; 0.15 &#215; 0.13 mm</td></tr></table><!-- endtabledatatable -->
    187. 

  187. </div>
    188. 

  188. <!-- endtablewrapcrystaldatalongdiv -->
    189. 

  189. 

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

  191. <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">
    192. 

  192. <colgroup span="2">
    193. 

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

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

  195. </colgroup>
    196. 

  196. <tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >1793 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> = 0.069</td></tr><tr><td width="50%" class="tabledata" >Monochromator: graphite</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 28.8&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 273 K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>min</sub> = 1.9&#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" ><i>h</i> = <span style="font-family:Times">&#8722;</span>15&#8594;15</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: none</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>7&#8594;6</td></tr><tr><td width="50%" class="tabledata" >13819 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>28&#8594;57</td></tr><tr><td width="50%" class="tabledata" >3554 independent reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    197. 

  197. </div>
    198. 

  198. <!-- endtablewrapdatacollectionlongdiv -->
    199. 

  199. 

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

  201. <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">
    202. 

  202. <colgroup span="2">
    203. 

  203. <col width="50%"></col>
    204. 

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

  205. </colgroup>
    206. 

  206. <tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.050</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.125</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>) + (0.043<i>P</i>)<sup>2</sup>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.02</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> = 0.001</td></tr><tr><td width="50%" class="tabledata" >3554 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" >380 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>0.17 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >1 restraint</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: 0.0043 (7)</td></tr></table><!-- endtabledatatable -->
    207. 

  207. </div>
    208. 

  208. <!-- endtablewraprefinementdatalongdiv -->
    209. 

  209. 

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

  211. <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">
    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" >C<sub>15</sub>H<sub>16</sub>O<sub>6</sub></td><td width="50%" class="tabledata" ><i>V</i> = 2804.5 (11)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 292.28</td><td width="50%" class="tabledata" ><i>Z</i> = 8</td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>c</i><i>a</i>2<sub>1</sub></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> = 11.756 (3) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.11 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 5.5832 (13) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 273 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 42.728 (9) &#197;</td><td width="50%" class="tabledata" >0.20 &#215; 0.15 &#215; 0.13 mm</td></tr></table><!-- endtabledatatable -->
    217. 

  217. </div>
    218. 

  218. <!-- endtablewrapcrystaldatashortdiv -->
    219. 

  219. 

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

  221. <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">
    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" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >3554 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: none</td><td width="50%" class="tabledata" >1793 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >13819 measured reflections</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.069</td></tr></table><!-- endtabledatatable -->
    227. 

  227. </div>
    228. 

  228. <!-- endtablewrapdatacollectionshortdiv -->
    229. 

  229. 

  230. <div class="tablewraprefinementdatashort">
    231. 

  231. <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">
    232. 

  232. <colgroup span="2">
    233. 

  233. <col width="50%"></col>
    234. 

  234. <col width="50%"></col>
    235. 

  235. </colgroup>
    236. 

  236. <tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.050</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.125</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>0.17 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >3554 reflections</td><td width="50%" class="tabledata" >Absolute structure:  ?</td></tr><tr><td width="50%" class="tabledata" >380 parameters</td><td width="50%" class="tabledata" >Flack parameter: ?</td></tr><tr><td width="50%" class="tabledata" >1 restraint</td><td width="50%" class="tabledata" >Rogers parameter: ?</td></tr></table><!-- endtabledatatable -->
    237. 

  237. </div>
    238. 

  238. <!-- endtablewraprefinementdatashortdiv -->
    239. 

  239. <div class="specialdetails">
    240. 

  240. 

  241. <div class="tablewrap">
    242. 

  242. <a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    243. 

  243. <table style="table-layout:fixed" width="100%" class="tabledata">
    244. 

  244. <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)
    245. 

  245. are estimated using the full covariance matrix. The cell e.s.d.'s are taken
    246. 

  246. into account individually in the estimation of e.s.d.'s in distances, angles
    247. 

  247. and torsion angles; correlations between e.s.d.'s in cell parameters are only
    248. 

  248. used when they are defined by crystal symmetry. An approximate (isotropic)
    249. 

  249. treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    250. 

  250. planes.</p></td></tr>
    251. 

  251. <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
    252. 

  252. <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
    253. 

  253. <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
    254. 

  254. negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
    255. 

  255. <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>.
    256. 

  256. and is not relevant to the choice of reflections for refinement.
    257. 

  257. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
    258. 

  258. as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
    259. 

  259. even larger.</p></td></tr></table>
    260. 

  260. </div>
    261. 

  261. 

  262. </div>
    263. 

  263. <!-- endspecialdetailsdiv -->
    264. 

  264. 

  265. <div class="tablewrapcoords">
    266. 

  266. <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" >O1A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9377 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0310 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.19447 (12)</td><td class="tabledata" >0.0640 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7186 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2654 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.14554 (7)</td><td class="tabledata" >0.0511 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8254 (3)</td><td class="tabledata" >0.0757 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.13372 (8)</td><td class="tabledata" >0.0497 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4986 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0918 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.06685 (8)</td><td class="tabledata" >0.0501 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O5A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6606 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3243 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.06050 (7)</td><td class="tabledata" >0.0485 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O6A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5577 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5078 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00488 (13)</td><td class="tabledata" >0.0686 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0251 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1649 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.20675 (12)</td><td class="tabledata" >0.0699 (17)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0780</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1086</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2212</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0235 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3856 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.19522 (15)</td><td class="tabledata" >0.0729 (17)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0737</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5093</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1999</td><td class="tabledata" >0.087*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9290 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3953 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.17413 (12)</td><td class="tabledata" >0.0610 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9060</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5269</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1624</td><td class="tabledata" >0.073*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8807 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1810 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.17450 (11)</td><td class="tabledata" >0.0493 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7824 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0747 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.15763 (12)</td><td class="tabledata" >0.0488 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7358</td><td class="tabledata" >0.0191</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1722</td><td class="tabledata" >0.059*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6229 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1810 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.12730 (11)</td><td class="tabledata" >0.0498 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5708</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0946</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1408</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5825</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3170</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1186</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7335 (4)</td><td class="tabledata" >0.1789 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.11575 (12)</td><td class="tabledata" >0.0529 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7644</td><td class="tabledata" >0.2807</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0994</td><td class="tabledata" >0.063*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6864</td><td class="tabledata" >0.2770</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1293</td><td class="tabledata" >0.063*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6613 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0183 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.10104 (15)</td><td class="tabledata" >0.0406 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5593 (4)</td><td class="tabledata" >0.0911 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.08414 (13)</td><td class="tabledata" >0.0564 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5086</td><td class="tabledata" >0.1644</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0993</td><td class="tabledata" >0.068*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5852</td><td class="tabledata" >0.2148</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0699</td><td class="tabledata" >0.068*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7312 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1575 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.07684 (11)</td><td class="tabledata" >0.0479 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7649</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0464</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0620</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7923</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2426</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0873</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5709 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2040 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.04513 (11)</td><td class="tabledata" >0.0466 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6017</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0853</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0305</td><td class="tabledata" >0.056*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5016 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3830 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.02793 (10)</td><td class="tabledata" >0.0429 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3940 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4551 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.02931 (16)</td><td class="tabledata" >0.0567 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3380</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3968</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0427</td><td class="tabledata" >0.068*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3807 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6389 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00639 (13)</td><td class="tabledata" >0.0592 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3146</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7240</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0020</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4803 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6641 (10)</td><td class="tabledata" >0.00723 (13)</td><td class="tabledata" >0.0683 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4958</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7740</td><td class="tabledata" >0.0230</td><td class="tabledata" >0.082*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8218 (3)</td><td class="tabledata" >0.0078 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.44998 (13)</td><td class="tabledata" >0.0703 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7613 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4102 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.38836 (8)</td><td class="tabledata" >0.0505 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9241 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1758 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.39479 (7)</td><td class="tabledata" >0.0472 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9819 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2334 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.31003 (7)</td><td class="tabledata" >0.0522 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O5C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0889 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5735 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.32170 (8)</td><td class="tabledata" >0.0488 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O6C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.1999 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4592 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.25972 (11)</td><td class="tabledata" >0.0637 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7431 (5)</td><td class="tabledata" >0.1642 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.46269 (13)</td><td class="tabledata" >0.0670 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7580</td><td class="tabledata" >0.2719</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4788</td><td class="tabledata" >0.080*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6432 (4)</td><td class="tabledata" >0.1384 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.44859 (13)</td><td class="tabledata" >0.0594 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5771</td><td class="tabledata" >0.2238</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4529</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6563 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0432 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.42592 (15)</td><td class="tabledata" >0.0525 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6004</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1010</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4125</td><td class="tabledata" >0.063*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7649 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1166 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.42743 (11)</td><td class="tabledata" >0.0467 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8333 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2969 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.40988 (12)</td><td class="tabledata" >0.0486 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8641</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4157</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4245</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8220 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5912 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.37114 (13)</td><td class="tabledata" >0.0545 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7716</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6637</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3559</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8473</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7156</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3854</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9949 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3431 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.37802 (11)</td><td class="tabledata" >0.0492 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0294</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4539</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3927</td><td class="tabledata" >0.059*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0553</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2570</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3674</td><td class="tabledata" >0.059*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9258 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4814 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.35426 (16)</td><td class="tabledata" >0.0446 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8853 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3187 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.32749 (11)</td><td class="tabledata" >0.0486 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8349</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4075</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3138</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8434</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1839</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3360</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9987 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6797 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.33978 (13)</td><td class="tabledata" >0.0540 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0306</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7793</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3562</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10D</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9520</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7800</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3264</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0466 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4235 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.29762 (12)</td><td class="tabledata" >0.0445 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0004</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5173</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2830</td><td class="tabledata" >0.053*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.1446 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3143 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.28089 (11)</td><td class="tabledata" >0.0502 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.1951 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0968 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.28203 (12)</td><td class="tabledata" >0.0587 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.1740</td><td class="tabledata" >0.0319</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2946</td><td class="tabledata" >0.070*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.2866 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1037 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.26034 (13)</td><td class="tabledata" >0.0701 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.3370</td><td class="tabledata" >0.0201</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2559</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.2864 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3213 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.24756 (13)</td><td class="tabledata" >0.0708 (17)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.3377</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3731</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2324</td><td class="tabledata" >0.085*</td><td class="tabledata" ></td></tr></table>
    267. 

  267. </div>
    268. 

  268. <!-- endtablewrapcoordsdiv -->
    269. 

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

  270. <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" >O1A</td><td class="tabledata" >0.056 (2)</td><td class="tabledata" >0.081 (3)</td><td class="tabledata" >0.055 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0011 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.010 (2)</td><td class="tabledata" >0.012 (2)</td></tr><tr><td class="tabledata" >O2A</td><td class="tabledata" >0.0440 (17)</td><td class="tabledata" >0.049 (2)</td><td class="tabledata" >0.0598 (19)</td><td class="tabledata" >0.0066 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0060 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0094 (16)</td></tr><tr><td class="tabledata" >O3A</td><td class="tabledata" >0.0468 (18)</td><td class="tabledata" >0.047 (2)</td><td class="tabledata" >0.055 (2)</td><td class="tabledata" >0.0073 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0066 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (2)</td></tr><tr><td class="tabledata" >O4A</td><td class="tabledata" >0.0347 (16)</td><td class="tabledata" >0.053 (2)</td><td class="tabledata" >0.063 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0062 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0055 (16)</td><td class="tabledata" >0.007 (2)</td></tr><tr><td class="tabledata" >O5A</td><td class="tabledata" >0.0325 (16)</td><td class="tabledata" >0.052 (2)</td><td class="tabledata" >0.0610 (18)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0038 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0051 (15)</td><td class="tabledata" >0.0122 (16)</td></tr><tr><td class="tabledata" >O6A</td><td class="tabledata" >0.045 (2)</td><td class="tabledata" >0.091 (4)</td><td class="tabledata" >0.070 (3)</td><td class="tabledata" >0.0075 (18)</td><td class="tabledata" >0.005 (2)</td><td class="tabledata" >0.032 (2)</td></tr><tr><td class="tabledata" >C1A</td><td class="tabledata" >0.050 (3)</td><td class="tabledata" >0.104 (6)</td><td class="tabledata" >0.056 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.012 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.006 (3)</td></tr><tr><td class="tabledata" >C2A</td><td class="tabledata" >0.059 (4)</td><td class="tabledata" >0.077 (5)</td><td class="tabledata" >0.083 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.010 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.010 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.020 (4)</td></tr><tr><td class="tabledata" >C3A</td><td class="tabledata" >0.058 (3)</td><td class="tabledata" >0.062 (4)</td><td class="tabledata" >0.062 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.007 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.011 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.004 (3)</td></tr><tr><td class="tabledata" >C4A</td><td class="tabledata" >0.043 (3)</td><td class="tabledata" >0.058 (4)</td><td class="tabledata" >0.047 (3)</td><td class="tabledata" >0.002 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (2)</td><td class="tabledata" >0.002 (2)</td></tr><tr><td class="tabledata" >C5A</td><td class="tabledata" >0.043 (3)</td><td class="tabledata" >0.051 (3)</td><td class="tabledata" >0.053 (3)</td><td class="tabledata" >0.004 (2)</td><td class="tabledata" >0.003 (2)</td><td class="tabledata" >0.006 (3)</td></tr><tr><td class="tabledata" >C6A</td><td class="tabledata" >0.038 (3)</td><td class="tabledata" >0.059 (3)</td><td class="tabledata" >0.052 (3)</td><td class="tabledata" >0.003 (2)</td><td class="tabledata" >0.002 (2)</td><td class="tabledata" >0.004 (2)</td></tr><tr><td class="tabledata" >C7A</td><td class="tabledata" >0.053 (3)</td><td class="tabledata" >0.046 (3)</td><td class="tabledata" >0.060 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.003 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.015 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (3)</td></tr><tr><td class="tabledata" >C8A</td><td class="tabledata" >0.032 (2)</td><td class="tabledata" >0.040 (4)</td><td class="tabledata" >0.050 (4)</td><td class="tabledata" >0.0023 (18)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.004 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (2)</td></tr><tr><td class="tabledata" >C9A</td><td class="tabledata" >0.053 (3)</td><td class="tabledata" >0.043 (3)</td><td class="tabledata" >0.073 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.006 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.015 (3)</td><td class="tabledata" >0.000 (3)</td></tr><tr><td class="tabledata" >C10A</td><td class="tabledata" >0.034 (2)</td><td class="tabledata" >0.053 (3)</td><td class="tabledata" >0.057 (3)</td><td class="tabledata" >0.009 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.007 (2)</td><td class="tabledata" >0.005 (2)</td></tr><tr><td class="tabledata" >C11A</td><td class="tabledata" >0.042 (3)</td><td class="tabledata" >0.052 (3)</td><td class="tabledata" >0.046 (3)</td><td class="tabledata" >0.000 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (2)</td></tr><tr><td class="tabledata" >C12A</td><td class="tabledata" >0.036 (2)</td><td class="tabledata" >0.053 (3)</td><td class="tabledata" >0.040 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (2)</td><td class="tabledata" >0.001 (2)</td><td class="tabledata" >0.000 (2)</td></tr><tr><td class="tabledata" >C13A</td><td class="tabledata" >0.045 (3)</td><td class="tabledata" >0.062 (4)</td><td class="tabledata" >0.063 (4)</td><td class="tabledata" >0.004 (2)</td><td class="tabledata" >0.010 (3)</td><td class="tabledata" >0.010 (3)</td></tr><tr><td class="tabledata" >C14A</td><td class="tabledata" >0.052 (3)</td><td class="tabledata" >0.065 (4)</td><td class="tabledata" >0.061 (4)</td><td class="tabledata" >0.008 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.014 (3)</td><td class="tabledata" >0.002 (3)</td></tr><tr><td class="tabledata" >C15A</td><td class="tabledata" >0.058 (3)</td><td class="tabledata" >0.081 (4)</td><td class="tabledata" >0.066 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.007 (3)</td><td class="tabledata" >0.025 (3)</td></tr><tr><td class="tabledata" >O1C</td><td class="tabledata" >0.0427 (19)</td><td class="tabledata" >0.092 (4)</td><td class="tabledata" >0.076 (3)</td><td class="tabledata" >0.0014 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (2)</td><td class="tabledata" >0.032 (2)</td></tr><tr><td class="tabledata" >O2C</td><td class="tabledata" >0.0375 (16)</td><td class="tabledata" >0.052 (2)</td><td class="tabledata" >0.062 (2)</td><td class="tabledata" >0.0069 (15)</td><td class="tabledata" >0.0041 (17)</td><td class="tabledata" >0.008 (2)</td></tr><tr><td class="tabledata" >O3C</td><td class="tabledata" >0.0334 (16)</td><td class="tabledata" >0.053 (2)</td><td class="tabledata" >0.0553 (18)</td><td class="tabledata" >0.0017 (14)</td><td class="tabledata" >0.0044 (14)</td><td class="tabledata" >0.0040 (16)</td></tr><tr><td class="tabledata" >O4C</td><td class="tabledata" >0.0429 (18)</td><td class="tabledata" >0.051 (2)</td><td class="tabledata" >0.062 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0053 (15)</td><td class="tabledata" >0.0059 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0054 (17)</td></tr><tr><td class="tabledata" >O5C</td><td class="tabledata" >0.0437 (18)</td><td class="tabledata" >0.0462 (19)</td><td class="tabledata" >0.057 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0067 (16)</td><td class="tabledata" >0.0043 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (2)</td></tr><tr><td class="tabledata" >O6C</td><td class="tabledata" >0.061 (2)</td><td class="tabledata" >0.074 (3)</td><td class="tabledata" >0.056 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0053 (18)</td><td class="tabledata" >0.009 (2)</td><td class="tabledata" >0.007 (2)</td></tr><tr><td class="tabledata" >C1C</td><td class="tabledata" >0.058 (3)</td><td class="tabledata" >0.076 (4)</td><td class="tabledata" >0.068 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (3)</td><td class="tabledata" >0.012 (3)</td><td class="tabledata" >0.032 (3)</td></tr><tr><td class="tabledata" >C2C</td><td class="tabledata" >0.052 (3)</td><td class="tabledata" >0.062 (4)</td><td class="tabledata" >0.064 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.011 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (3)</td><td class="tabledata" >0.004 (3)</td></tr><tr><td class="tabledata" >C3C</td><td class="tabledata" >0.041 (3)</td><td class="tabledata" >0.065 (4)</td><td class="tabledata" >0.051 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (2)</td><td class="tabledata" >0.000 (3)</td><td class="tabledata" >0.003 (3)</td></tr><tr><td class="tabledata" >C4C</td><td class="tabledata" >0.040 (3)</td><td class="tabledata" >0.054 (3)</td><td class="tabledata" >0.046 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (2)</td><td class="tabledata" >0.001 (2)</td><td class="tabledata" >0.002 (3)</td></tr><tr><td class="tabledata" >C5C</td><td class="tabledata" >0.037 (2)</td><td class="tabledata" >0.051 (3)</td><td class="tabledata" >0.058 (3)</td><td class="tabledata" >0.003 (2)</td><td class="tabledata" >0.004 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.004 (2)</td></tr><tr><td class="tabledata" >C6C</td><td class="tabledata" >0.048 (3)</td><td class="tabledata" >0.050 (3)</td><td class="tabledata" >0.066 (3)</td><td class="tabledata" >0.006 (2)</td><td class="tabledata" >0.012 (3)</td><td class="tabledata" >0.008 (3)</td></tr><tr><td class="tabledata" >C7C</td><td class="tabledata" >0.035 (2)</td><td class="tabledata" >0.053 (3)</td><td class="tabledata" >0.060 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.003 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (2)</td><td class="tabledata" >0.002 (2)</td></tr><tr><td class="tabledata" >C8C</td><td class="tabledata" >0.042 (3)</td><td class="tabledata" >0.034 (3)</td><td class="tabledata" >0.058 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0001 (18)</td><td class="tabledata" >0.001 (3)</td><td class="tabledata" >0.001 (2)</td></tr><tr><td class="tabledata" >C9C</td><td class="tabledata" >0.031 (2)</td><td class="tabledata" >0.058 (3)</td><td class="tabledata" >0.057 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (2)</td><td class="tabledata" >0.004 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (2)</td></tr><tr><td class="tabledata" >C10C</td><td class="tabledata" >0.057 (3)</td><td class="tabledata" >0.042 (3)</td><td class="tabledata" >0.063 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.004 (2)</td><td class="tabledata" >0.012 (3)</td><td class="tabledata" >0.000 (3)</td></tr><tr><td class="tabledata" >C11C</td><td class="tabledata" >0.044 (3)</td><td class="tabledata" >0.048 (3)</td><td class="tabledata" >0.042 (3)</td><td class="tabledata" >0.002 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (2)</td><td class="tabledata" >0.006 (3)</td></tr><tr><td class="tabledata" >C12C</td><td class="tabledata" >0.047 (3)</td><td class="tabledata" >0.067 (4)</td><td class="tabledata" >0.036 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.003 (2)</td><td class="tabledata" >0.005 (2)</td></tr><tr><td class="tabledata" >C13C</td><td class="tabledata" >0.058 (3)</td><td class="tabledata" >0.064 (4)</td><td class="tabledata" >0.055 (3)</td><td class="tabledata" >0.013 (3)</td><td class="tabledata" >0.007 (3)</td><td class="tabledata" >0.005 (3)</td></tr><tr><td class="tabledata" >C14C</td><td class="tabledata" >0.055 (3)</td><td class="tabledata" >0.095 (5)</td><td class="tabledata" >0.060 (4)</td><td class="tabledata" >0.014 (3)</td><td class="tabledata" >0.005 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.011 (4)</td></tr><tr><td class="tabledata" >C15C</td><td class="tabledata" >0.048 (3)</td><td class="tabledata" >0.106 (5)</td><td class="tabledata" >0.059 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.006 (3)</td><td class="tabledata" >0.015 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.011 (4)</td></tr></table>
    271. 

  271. </div>
    272. 

  272. <!-- endtablewrapadpsdiv -->
    273. 

  273. <div class="tablewrapgeomlong">
    274. 

  274. <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">
    275. 

  275. <colgroup span="4">
    276. 

  276. <col width="30%"></col>
    277. 

  277. <col width="20%"></col>
    278. 

  278. <col width="30%"></col>
    279. 

  279. <col width="20%"></col>
    280. 

  280. </colgroup>
    281. 

  281. <tr><td width="30%" class="tabledata" >O1A&#8212;C4A</td><td width="20%" class="tabledata" >1.370&#160;(6)</td><td width="30%" class="tabledata" >O1C&#8212;C4C</td><td width="20%" class="tabledata" >1.363&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >O1A&#8212;C1A</td><td width="20%" class="tabledata" >1.374&#160;(7)</td><td width="30%" class="tabledata" >O1C&#8212;C1C</td><td width="20%" class="tabledata" >1.383&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >O2A&#8212;C5A</td><td width="20%" class="tabledata" >1.401&#160;(6)</td><td width="30%" class="tabledata" >O2C&#8212;C5C</td><td width="20%" class="tabledata" >1.401&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >O2A&#8212;C6A</td><td width="20%" class="tabledata" >1.448&#160;(5)</td><td width="30%" class="tabledata" >O2C&#8212;C6C</td><td width="20%" class="tabledata" >1.439&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >O3A&#8212;C5A</td><td width="20%" class="tabledata" >1.416&#160;(6)</td><td width="30%" class="tabledata" >O3C&#8212;C5C</td><td width="20%" class="tabledata" >1.418&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >O3A&#8212;C7A</td><td width="20%" class="tabledata" >1.445&#160;(5)</td><td width="30%" class="tabledata" >O3C&#8212;C7C</td><td width="20%" class="tabledata" >1.442&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >O4A&#8212;C11A</td><td width="20%" class="tabledata" >1.405&#160;(5)</td><td width="30%" class="tabledata" >O4C&#8212;C11C</td><td width="20%" class="tabledata" >1.410&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >O4A&#8212;C9A</td><td width="20%" class="tabledata" >1.448&#160;(6)</td><td width="30%" class="tabledata" >O4C&#8212;C9C</td><td width="20%" class="tabledata" >1.439&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >O5A&#8212;C11A</td><td width="20%" class="tabledata" >1.412&#160;(5)</td><td width="30%" class="tabledata" >O5C&#8212;C11C</td><td width="20%" class="tabledata" >1.417&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >O5A&#8212;C10A</td><td width="20%" class="tabledata" >1.430&#160;(5)</td><td width="30%" class="tabledata" >O5C&#8212;C10C</td><td width="20%" class="tabledata" >1.440&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >O6A&#8212;C15A</td><td width="20%" class="tabledata" >1.363&#160;(6)</td><td width="30%" class="tabledata" >O6C&#8212;C15C</td><td width="20%" class="tabledata" >1.377&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >O6A&#8212;C12A</td><td width="20%" class="tabledata" >1.375&#160;(6)</td><td width="30%" class="tabledata" >O6C&#8212;C12C</td><td width="20%" class="tabledata" >1.377&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C2A</td><td width="20%" class="tabledata" >1.327&#160;(9)</td><td width="30%" class="tabledata" >C1C&#8212;C2C</td><td width="20%" class="tabledata" >1.327&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;H1</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C1C&#8212;H10</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C3A</td><td width="20%" class="tabledata" >1.431&#160;(7)</td><td width="30%" class="tabledata" >C2C&#8212;C3C</td><td width="20%" class="tabledata" >1.411&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;H2</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C2C&#8212;H11</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A</td><td width="20%" class="tabledata" >1.324&#160;(7)</td><td width="30%" class="tabledata" >C3C&#8212;C4C</td><td width="20%" class="tabledata" >1.343&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;H3A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C3C&#8212;H12</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C5A</td><td width="20%" class="tabledata" >1.486&#160;(6)</td><td width="30%" class="tabledata" >C4C&#8212;C5C</td><td width="20%" class="tabledata" >1.491&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;H3</td><td width="20%" class="tabledata" >0.9800</td><td width="30%" class="tabledata" >C5C&#8212;H13</td><td width="20%" class="tabledata" >0.9800</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C8A</td><td width="20%" class="tabledata" >1.512&#160;(8)</td><td width="30%" class="tabledata" >C6C&#8212;C8C</td><td width="20%" class="tabledata" >1.545&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;H4</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C6C&#8212;H14</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;H5</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C6C&#8212;H15</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;C8A</td><td width="20%" class="tabledata" >1.526&#160;(7)</td><td width="30%" class="tabledata" >C7C&#8212;C8C</td><td width="20%" class="tabledata" >1.512&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;H6</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C7C&#8212;H16</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;H7</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C7C&#8212;H17</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C9A</td><td width="20%" class="tabledata" >1.528&#160;(7)</td><td width="30%" class="tabledata" >C8C&#8212;C10C</td><td width="20%" class="tabledata" >1.531&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C10A</td><td width="20%" class="tabledata" >1.532&#160;(7)</td><td width="30%" class="tabledata" >C8C&#8212;C9C</td><td width="20%" class="tabledata" >1.536&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;H8</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C9C&#8212;H18</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;H9</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C9C&#8212;H19</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;H10A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C10C&#8212;H10C</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;H10B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C10C&#8212;H10D</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C11A&#8212;C12A</td><td width="20%" class="tabledata" >1.484&#160;(6)</td><td width="30%" class="tabledata" >C11C&#8212;C12C</td><td width="20%" class="tabledata" >1.487&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C11A&#8212;H11A</td><td width="20%" class="tabledata" >0.9800</td><td width="30%" class="tabledata" >C11C&#8212;H11B</td><td width="20%" class="tabledata" >0.9800</td></tr><tr><td width="30%" class="tabledata" >C12A&#8212;C13A</td><td width="20%" class="tabledata" >1.328&#160;(6)</td><td width="30%" class="tabledata" >C12C&#8212;C13C</td><td width="20%" class="tabledata" >1.352&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;C14A</td><td width="20%" class="tabledata" >1.427&#160;(8)</td><td width="30%" class="tabledata" >C13C&#8212;C14C</td><td width="20%" class="tabledata" >1.420&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;H13A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C13C&#8212;H13B</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C14A&#8212;C15A</td><td width="20%" class="tabledata" >1.315&#160;(6)</td><td width="30%" class="tabledata" >C14C&#8212;C15C</td><td width="20%" class="tabledata" >1.332&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >C14A&#8212;H14A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C14C&#8212;H14C</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C15A&#8212;H15A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C15C&#8212;H15B</td><td width="20%" class="tabledata" >0.9300</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" >C4A&#8212;O1A&#8212;C1A</td><td width="20%" class="tabledata" >105.7&#160;(5)</td><td width="30%" class="tabledata" >C4C&#8212;O1C&#8212;C1C</td><td width="20%" class="tabledata" >105.7&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;O2A&#8212;C6A</td><td width="20%" class="tabledata" >111.5&#160;(4)</td><td width="30%" class="tabledata" >C5C&#8212;O2C&#8212;C6C</td><td width="20%" class="tabledata" >110.7&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;O3A&#8212;C7A</td><td width="20%" class="tabledata" >110.7&#160;(3)</td><td width="30%" class="tabledata" >C5C&#8212;O3C&#8212;C7C</td><td width="20%" class="tabledata" >110.6&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C11A&#8212;O4A&#8212;C9A</td><td width="20%" class="tabledata" >110.7&#160;(3)</td><td width="30%" class="tabledata" >C11C&#8212;O4C&#8212;C9C</td><td width="20%" class="tabledata" >111.8&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C11A&#8212;O5A&#8212;C10A</td><td width="20%" class="tabledata" >110.5&#160;(3)</td><td width="30%" class="tabledata" >C11C&#8212;O5C&#8212;C10C</td><td width="20%" class="tabledata" >112.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C15A&#8212;O6A&#8212;C12A</td><td width="20%" class="tabledata" >106.0&#160;(4)</td><td width="30%" class="tabledata" >C15C&#8212;O6C&#8212;C12C</td><td width="20%" class="tabledata" >105.5&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C1A&#8212;O1A</td><td width="20%" class="tabledata" >110.7&#160;(5)</td><td width="30%" class="tabledata" >C2C&#8212;C1C&#8212;O1C</td><td width="20%" class="tabledata" >110.2&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C1A&#8212;H1</td><td width="20%" class="tabledata" >124.7</td><td width="30%" class="tabledata" >C2C&#8212;C1C&#8212;H10</td><td width="20%" class="tabledata" >124.9</td></tr><tr><td width="30%" class="tabledata" >O1A&#8212;C1A&#8212;H1</td><td width="20%" class="tabledata" >124.7</td><td width="30%" class="tabledata" >O1C&#8212;C1C&#8212;H10</td><td width="20%" class="tabledata" >124.9</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C2A&#8212;C3A</td><td width="20%" class="tabledata" >106.2&#160;(6)</td><td width="30%" class="tabledata" >C1C&#8212;C2C&#8212;C3C</td><td width="20%" class="tabledata" >107.0&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C2A&#8212;H2</td><td width="20%" class="tabledata" >126.9</td><td width="30%" class="tabledata" >C1C&#8212;C2C&#8212;H11</td><td width="20%" class="tabledata" >126.5</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C2A&#8212;H2</td><td width="20%" class="tabledata" >126.9</td><td width="30%" class="tabledata" >C3C&#8212;C2C&#8212;H11</td><td width="20%" class="tabledata" >126.5</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C3A&#8212;C2A</td><td width="20%" class="tabledata" >106.9&#160;(6)</td><td width="30%" class="tabledata" >C4C&#8212;C3C&#8212;C2C</td><td width="20%" class="tabledata" >106.9&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C3A&#8212;H3A</td><td width="20%" class="tabledata" >126.5</td><td width="30%" class="tabledata" >C4C&#8212;C3C&#8212;H12</td><td width="20%" class="tabledata" >126.6</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C3A&#8212;H3A</td><td width="20%" class="tabledata" >126.5</td><td width="30%" class="tabledata" >C2C&#8212;C3C&#8212;H12</td><td width="20%" class="tabledata" >126.6</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A&#8212;O1A</td><td width="20%" class="tabledata" >110.5&#160;(4)</td><td width="30%" class="tabledata" >C3C&#8212;C4C&#8212;O1C</td><td width="20%" class="tabledata" >110.2&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A&#8212;C5A</td><td width="20%" class="tabledata" >133.5&#160;(5)</td><td width="30%" class="tabledata" >C3C&#8212;C4C&#8212;C5C</td><td width="20%" class="tabledata" >134.0&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >O1A&#8212;C4A&#8212;C5A</td><td width="20%" class="tabledata" >116.0&#160;(5)</td><td width="30%" class="tabledata" >O1C&#8212;C4C&#8212;C5C</td><td width="20%" class="tabledata" >115.8&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O2A&#8212;C5A&#8212;O3A</td><td width="20%" class="tabledata" >112.1&#160;(4)</td><td width="30%" class="tabledata" >O2C&#8212;C5C&#8212;O3C</td><td width="20%" class="tabledata" >111.8&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O2A&#8212;C5A&#8212;C4A</td><td width="20%" class="tabledata" >107.0&#160;(4)</td><td width="30%" class="tabledata" >O2C&#8212;C5C&#8212;C4C</td><td width="20%" class="tabledata" >108.0&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O3A&#8212;C5A&#8212;C4A</td><td width="20%" class="tabledata" >108.0&#160;(3)</td><td width="30%" class="tabledata" >O3C&#8212;C5C&#8212;C4C</td><td width="20%" class="tabledata" >108.2&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O2A&#8212;C5A&#8212;H3</td><td width="20%" class="tabledata" >109.9</td><td width="30%" class="tabledata" >O2C&#8212;C5C&#8212;H13</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >O3A&#8212;C5A&#8212;H3</td><td width="20%" class="tabledata" >109.9</td><td width="30%" class="tabledata" >O3C&#8212;C5C&#8212;H13</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C5A&#8212;H3</td><td width="20%" class="tabledata" >109.9</td><td width="30%" class="tabledata" >C4C&#8212;C5C&#8212;H13</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >O2A&#8212;C6A&#8212;C8A</td><td width="20%" class="tabledata" >111.3&#160;(3)</td><td width="30%" class="tabledata" >O2C&#8212;C6C&#8212;C8C</td><td width="20%" class="tabledata" >110.6&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O2A&#8212;C6A&#8212;H4</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >O2C&#8212;C6C&#8212;H14</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C6A&#8212;H4</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >C8C&#8212;C6C&#8212;H14</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >O2A&#8212;C6A&#8212;H5</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >O2C&#8212;C6C&#8212;H15</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C6A&#8212;H5</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >C8C&#8212;C6C&#8212;H15</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >H4&#8212;C6A&#8212;H5</td><td width="20%" class="tabledata" >108.0</td><td width="30%" class="tabledata" >H14&#8212;C6C&#8212;H15</td><td width="20%" class="tabledata" >108.1</td></tr><tr><td width="30%" class="tabledata" >O3A&#8212;C7A&#8212;C8A</td><td width="20%" class="tabledata" >110.3&#160;(4)</td><td width="30%" class="tabledata" >O3C&#8212;C7C&#8212;C8C</td><td width="20%" class="tabledata" >110.8&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >O3A&#8212;C7A&#8212;H6</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >O3C&#8212;C7C&#8212;H16</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C7A&#8212;H6</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >C8C&#8212;C7C&#8212;H16</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >O3A&#8212;C7A&#8212;H7</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >O3C&#8212;C7C&#8212;H17</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C7A&#8212;H7</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >C8C&#8212;C7C&#8212;H17</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >H6&#8212;C7A&#8212;H7</td><td width="20%" class="tabledata" >108.1</td><td width="30%" class="tabledata" >H16&#8212;C7C&#8212;H17</td><td width="20%" class="tabledata" >108.1</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C8A&#8212;C9A</td><td width="20%" class="tabledata" >110.8&#160;(4)</td><td width="30%" class="tabledata" >C7C&#8212;C8C&#8212;C10C</td><td width="20%" class="tabledata" >109.9&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C8A&#8212;C7A</td><td width="20%" class="tabledata" >107.1&#160;(5)</td><td width="30%" class="tabledata" >C7C&#8212;C8C&#8212;C9C</td><td width="20%" class="tabledata" >111.4&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C8A&#8212;C7A</td><td width="20%" class="tabledata" >110.0&#160;(4)</td><td width="30%" class="tabledata" >C10C&#8212;C8C&#8212;C9C</td><td width="20%" class="tabledata" >107.5&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C8A&#8212;C10A</td><td width="20%" class="tabledata" >110.9&#160;(4)</td><td width="30%" class="tabledata" >C7C&#8212;C8C&#8212;C6C</td><td width="20%" class="tabledata" >108.3&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C8A&#8212;C10A</td><td width="20%" class="tabledata" >107.7&#160;(5)</td><td width="30%" class="tabledata" >C10C&#8212;C8C&#8212;C6C</td><td width="20%" class="tabledata" >110.1&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;C8A&#8212;C10A</td><td width="20%" class="tabledata" >110.2&#160;(4)</td><td width="30%" class="tabledata" >C9C&#8212;C8C&#8212;C6C</td><td width="20%" class="tabledata" >109.7&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O4A&#8212;C9A&#8212;C8A</td><td width="20%" class="tabledata" >110.2&#160;(4)</td><td width="30%" class="tabledata" >O4C&#8212;C9C&#8212;C8C</td><td width="20%" class="tabledata" >109.7&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >O4A&#8212;C9A&#8212;H8</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >O4C&#8212;C9C&#8212;H18</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C9A&#8212;H8</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >C8C&#8212;C9C&#8212;H18</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >O4A&#8212;C9A&#8212;H9</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >O4C&#8212;C9C&#8212;H19</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C9A&#8212;H9</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >C8C&#8212;C9C&#8212;H19</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >H8&#8212;C9A&#8212;H9</td><td width="20%" class="tabledata" >108.1</td><td width="30%" class="tabledata" >H18&#8212;C9C&#8212;H19</td><td width="20%" class="tabledata" >108.2</td></tr><tr><td width="30%" class="tabledata" >O5A&#8212;C10A&#8212;C8A</td><td width="20%" class="tabledata" >110.4&#160;(3)</td><td width="30%" class="tabledata" >O5C&#8212;C10C&#8212;C8C</td><td width="20%" class="tabledata" >109.3&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O5A&#8212;C10A&#8212;H10A</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >O5C&#8212;C10C&#8212;H10C</td><td width="20%" class="tabledata" >109.8</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C10A&#8212;H10A</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >C8C&#8212;C10C&#8212;H10C</td><td width="20%" class="tabledata" >109.8</td></tr><tr><td width="30%" class="tabledata" >O5A&#8212;C10A&#8212;H10B</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >O5C&#8212;C10C&#8212;H10D</td><td width="20%" class="tabledata" >109.8</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C10A&#8212;H10B</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >C8C&#8212;C10C&#8212;H10D</td><td width="20%" class="tabledata" >109.8</td></tr><tr><td width="30%" class="tabledata" >H10A&#8212;C10A&#8212;H10B</td><td width="20%" class="tabledata" >108.1</td><td width="30%" class="tabledata" >H10C&#8212;C10C&#8212;H10D</td><td width="20%" class="tabledata" >108.3</td></tr><tr><td width="30%" class="tabledata" >O4A&#8212;C11A&#8212;O5A</td><td width="20%" class="tabledata" >110.9&#160;(4)</td><td width="30%" class="tabledata" >O4C&#8212;C11C&#8212;O5C</td><td width="20%" class="tabledata" >111.2&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O4A&#8212;C11A&#8212;C12A</td><td width="20%" class="tabledata" >107.2&#160;(3)</td><td width="30%" class="tabledata" >O4C&#8212;C11C&#8212;C12C</td><td width="20%" class="tabledata" >106.9&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O5A&#8212;C11A&#8212;C12A</td><td width="20%" class="tabledata" >108.7&#160;(4)</td><td width="30%" class="tabledata" >O5C&#8212;C11C&#8212;C12C</td><td width="20%" class="tabledata" >108.7&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O4A&#8212;C11A&#8212;H11A</td><td width="20%" class="tabledata" >110.0</td><td width="30%" class="tabledata" >O4C&#8212;C11C&#8212;H11B</td><td width="20%" class="tabledata" >110.0</td></tr><tr><td width="30%" class="tabledata" >O5A&#8212;C11A&#8212;H11A</td><td width="20%" class="tabledata" >110.0</td><td width="30%" class="tabledata" >O5C&#8212;C11C&#8212;H11B</td><td width="20%" class="tabledata" >110.0</td></tr><tr><td width="30%" class="tabledata" >C12A&#8212;C11A&#8212;H11A</td><td width="20%" class="tabledata" >110.0</td><td width="30%" class="tabledata" >C12C&#8212;C11C&#8212;H11B</td><td width="20%" class="tabledata" >110.0</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;C12A&#8212;O6A</td><td width="20%" class="tabledata" >109.6&#160;(5)</td><td width="30%" class="tabledata" >C13C&#8212;C12C&#8212;O6C</td><td width="20%" class="tabledata" >110.1&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;C12A&#8212;C11A</td><td width="20%" class="tabledata" >134.8&#160;(5)</td><td width="30%" class="tabledata" >C13C&#8212;C12C&#8212;C11C</td><td width="20%" class="tabledata" >133.7&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >O6A&#8212;C12A&#8212;C11A</td><td width="20%" class="tabledata" >115.6&#160;(4)</td><td width="30%" class="tabledata" >O6C&#8212;C12C&#8212;C11C</td><td width="20%" class="tabledata" >116.2&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C12A&#8212;C13A&#8212;C14A</td><td width="20%" class="tabledata" >107.0&#160;(5)</td><td width="30%" class="tabledata" >C12C&#8212;C13C&#8212;C14C</td><td width="20%" class="tabledata" >106.5&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C12A&#8212;C13A&#8212;H13A</td><td width="20%" class="tabledata" >126.5</td><td width="30%" class="tabledata" >C12C&#8212;C13C&#8212;H13B</td><td width="20%" class="tabledata" >126.7</td></tr><tr><td width="30%" class="tabledata" >C14A&#8212;C13A&#8212;H13A</td><td width="20%" class="tabledata" >126.5</td><td width="30%" class="tabledata" >C14C&#8212;C13C&#8212;H13B</td><td width="20%" class="tabledata" >126.7</td></tr><tr><td width="30%" class="tabledata" >C15A&#8212;C14A&#8212;C13A</td><td width="20%" class="tabledata" >106.4&#160;(5)</td><td width="30%" class="tabledata" >C15C&#8212;C14C&#8212;C13C</td><td width="20%" class="tabledata" >106.9&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C15A&#8212;C14A&#8212;H14A</td><td width="20%" class="tabledata" >126.8</td><td width="30%" class="tabledata" >C15C&#8212;C14C&#8212;H14C</td><td width="20%" class="tabledata" >126.6</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;C14A&#8212;H14A</td><td width="20%" class="tabledata" >126.8</td><td width="30%" class="tabledata" >C13C&#8212;C14C&#8212;H14C</td><td width="20%" class="tabledata" >126.6</td></tr><tr><td width="30%" class="tabledata" >C14A&#8212;C15A&#8212;O6A</td><td width="20%" class="tabledata" >111.0&#160;(5)</td><td width="30%" class="tabledata" >C14C&#8212;C15C&#8212;O6C</td><td width="20%" class="tabledata" >110.9&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C14A&#8212;C15A&#8212;H15A</td><td width="20%" class="tabledata" >124.5</td><td width="30%" class="tabledata" >C14C&#8212;C15C&#8212;H15B</td><td width="20%" class="tabledata" >124.5</td></tr><tr><td width="30%" class="tabledata" >O6A&#8212;C15A&#8212;H15A</td><td width="20%" class="tabledata" >124.5</td><td width="30%" class="tabledata" >O6C&#8212;C15C&#8212;H15B</td><td width="20%" class="tabledata" >124.5</td></tr></table>
    282. 

  282. </div>
    283. 

  283. <!-- endtablewrapgeomlongdiv -->
    284. 

  284. 

  285. <div class="tablewraphbondslong">
    286. 

  286. <a name="hydrogen-bondgeometry1"></a> <span class="heading3">Hydrogen-bond geometry (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    287. 

  287. <colgroup span="5">
    288. 

  288. <col width="40%"></col>
    289. 

  289. <col width="15%"></col>
    290. 

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

  291. <col width="15%"></col>
    292. 

  292. <col width="15%"></col>
    293. 

  293. </colgroup>
    294. 

  294. <tr><td width="40%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H</td><td width="15%" class="tabledata" >H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td></tr><tr><td width="40%" class="tabledata" >C1A&#8212;H1&#183;&#183;&#183;Cg1</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.70</td><td width="15%" class="tabledata" >3.478&#160;(6)</td><td width="15%" class="tabledata" >142</td></tr></table>
    295. 

  295. </div>
    296. 

  296. <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp --><!-- startgeom --><!-- endgeom -->
    297. 

  297. 

  298. <div class="tablewraphbondsshort">
    299. 

  299. <a name="hydrogen-bondgeometry1"></a> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br />Hydrogen-bond geometry (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    300. 

  300. <colgroup span="5">
    301. 

  301. <col width="40%"></col>
    302. 

  302. <col width="15%"></col>
    303. 

  303. <col width="15%"></col>
    304. 

  304. <col width="15%"></col>
    305. 

  305. <col width="15%"></col>
    306. 

  306. </colgroup>
    307. 

  307. <tr><td width="40%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H</td><td width="15%" class="tabledata" >H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td></tr><tr><td width="40%" class="tabledata" >C1A&#8212;H1&#183;&#183;&#183;Cg1</td><td width="15%" class="tabledata" >0.93</td><td width="15%" class="tabledata" >2.70</td><td width="15%" class="tabledata" >3.478&#160;(6)</td><td width="15%" class="tabledata" >142</td></tr></table>
    308. 

  308. </div>
    309. 

  309. <!-- endtablewraphbondsshortdiv -->
    310. 

  310. 

  311. </div>
    312. 

  312. <!-- enddatablockdiv --><a name="extratables"></a>
    313. 

  313. <div class="references">
    314. 

  314. <a name="references"></a><a class="buttons" title="link to reference list" href="./at2637bdy.html#References">references</a>
    315. 

  315. </div>
    316. 

  316. <!-- endreferencesdiv -->
    317. 

  317. <div class="publreferences">
    318. 

  318. <a name="publreferences"></a>
    319. 

  319. <div class="heading2">
    320. 

  320. References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    321. 

  321. </div>
    322. 

  322. <!-- endheading2div --><p>Bruker  (1997). <i>SMART</i> and <i>SAINT</i>. Bruker AXS Inc., Madison, Wisconsin, USA.<br /><br />Cremer, D. &amp; Pople, J. A. (1975). <i>J. Am. Chem. Soc.</i> <b>97</b>, 1354&#8211;1358.<br /><br />Jermy, B. R. &amp; Pandurangan, A. (2005). <i>Appl. Catal. A</i>, <b>295</b>, 185&#8211;192.<br /><br />Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>, 112&#8211;122.<br /><br /></p>
    323. 

  323. </div>
    324. 

  324. <!-- endpublreferencesdiv -->
    325. 

  325. <br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /><br /></body>
    326. 

  326. </html>
    327. 

  327.