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  27. <a name="top"></a><h1 class="suptitle">supplementary materials</h1><br /><div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0" /></a><a href="./bi2339.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2339sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2339sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./bi2339Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./bi2339sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./bi2339checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=chlorophenyl%20or%20dimethylamino%20or%20(prop%20and%20en)&amp;from=bi2339" ><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="./bi2339contents.gif" alt="bi2339 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2009). E<b>65</b>, o739&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536809007430">doi:10.1107/S1600536809007430</a></font> ]</p></div>
    28. 

  28. <h3>(<span class="it"><i>E</i></span>)-1-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Lei,%20X.">X.  Lei</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Bai,%20X.">X.  Bai</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>17</sub></span>H<span class="inf"><sub>16</sub></span>ClNO, was synthesized using a solvent-free method by reaction of 4-(dimethylamino)benzaldehyde with 4-chloroacetophenone and NaOH. The chlorophenyl ring makes a dihedral angle of 18.1&nbsp;(3)&deg; with the central propenone unit, while the (dimethylamino)phenyl group is disordered over two orientations of equal occupancies, which make dihedral angles with the central propenone unit of 32.9&nbsp;(3) and 57.4&nbsp;(3)&deg;, respectively.</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">(<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one </a><ul>
    49. 

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

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

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

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

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

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

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

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

  57. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    58. 

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

  59. </ul>
    60. 

  60. </div>
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  61. <!-- endcontentslistdiv -->
    62. 

  62. 

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

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

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

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

  67. </div>
    68. 

  68. <!-- endheading2div --><p>This paper discloses a user-friendly, solvent-free protocol for the synthesis of
    69. 

  69. chalcones, starting from the fragrant aldehydes and fragrant ketones in the
    70. 

  70. presence of NaOH. The method can be considered to be a general route for
    71. 

  71. chalcone synthesis, and the title compound was prepared in this way.</p><p>The bond lengths and angles of the molecule (Fig. 1) are normal and comparable
    72. 

  72. to those observed in the related compound (Li <i>et al.</i>, 1992). The
    73. 

  73. (dimethylamino)phenyl group exhibits rotational disorder, with one orientation
    74. 

  74. including atoms C10, C11, C12, C13, C14 and C15, and another orientation
    75. 

  75. including C10, C11', C12', C13, C14' and C15'. The refined site occupancy
    76. 

  76. factors for the two orientations is 0.500&#160;(5).</p>
    77. 

  77. </div>
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  78. <!-- endcommentdiv -->
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  79. 

  80. 

  81. <div class="relatedliterature">
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  82. <a name="relatedliterature"></a>
    83. 

  83. <div class="heading2">
    84. 

  84. Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    85. 

  85. </div>
    86. 

  86. <!-- endheading2div --><p>For a related structure, see: Li <i>et al.</i> (1992).</p>
    87. 

  87. </div>
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  88. <!-- endrelatedliteraturediv -->
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  89. 

  90. 

  91. <div class="experimental">
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  92. <a name="experimental"></a>
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  93. <div class="heading2">
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  94. Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    95. 

  95. </div>
    96. 

  96. <!-- endheading2div --><p>4-(Dimethylamino)benzaldehyde (0.5 mmol) and 4-chloroacetophenone (0.5 mmol),
    97. 

  97. NaOH (0.5 mmol) were mixed in 50 ml flask under solvent-free conditions After
    98. 

  98. stirring for 6 min at 373 K, the mixture was slowly solidified to give the
    99. 

  99. title compound. Recrystallization from ethanol gave a yellow crystalline
    100. 

  100. solid. Elemental analysis calculated: C 71.45, H 5.64, N 4.90%; found: C
    101. 

  101. 71.53, H 5.56, N 4.95%.</p>
    102. 

  102. </div>
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  103. <!-- endexperimentaldiv -->
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  104. 

  105. 

  106. <div class="refinement">
    107. 

  107. <a name="refinement"></a>
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  108. <div class="heading2">
    109. 

  109. Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    110. 

  110. </div>
    111. 

  111. <!-- endheading2div --><p>All H atoms were positioned geometrically and refined using a riding model with
    112. 

  112. C&#8212;H = 0.93&#8211;0.96 &#197; and <i>U</i><sub>iso</sub>(H) = 1.2 or 1.5<i>U</i><sub>eq</sub>(C). The
    113. 

  113. five-membered ring was treated as disordered between two orientations with
    114. 

  114. site occupancy factors refined to 0.500&#160;(5). The bonds N1&#8212;C16, N1&#8212;C16',
    115. 

  115. N1&#8212;C17 and N1&#8212;C17' were restrained to be 1.47&#160;(1)&#197;.</p>
    116. 

  116. </div>
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  118. 

  119. 

  120. <div class="computingdetails">
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  121. <a name="computingdetails"></a>
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  122. <div class="heading2">
    123. 

  123. Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    124. 

  124. </div>
    125. 

  125. <!-- 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>
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  126. </div>
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  128. 

  129. 

  130. <div class="schemes">
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  132. </div>
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  140. Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
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  141. </div>
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  147. <tr><td class="nodecs" align="center" width="110">
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  148. <a href="./bi2339fig1.html"><img width="100" src="./bi2339fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
    149. 

  149. </td><td class="nodecs" valign="middle" >
    150. 

  150. <font size="2">Fig. 1.  The molecular structure showing 30% probability displacement ellipsoids for
    151. 

  151. non-H atoms.</font>
    152. 

  152. </td></tr>
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  153. </table>
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  154. </div>
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  156. </div>
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    158. 

  158. 

  159. <div class="datablock1">
    160. 

  160. 

  161. 

  162. <div class="heading2">
    163. 

  163. <a name="chemicalname1"></a>(<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    164. 

  164. </div>
    165. 

  165. <!-- endheading2div -->
    166. 

  166. 

  167. 

  168. <div class="tablewrapcrystaldatalong">
    169. 

  169. <a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
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    174. 

  174. <tr><td width="50%" class="tabledata" >C<sub>17</sub>H<sub>16</sub>ClNO</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 600</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 285.76</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.283 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation <br /><span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  -P 2ybc</td><td width="50%" class="tabledata" >Cell parameters from 987 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 16.792 (2) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 2.5&#8211;19.9&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 14.5602 (16) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.25 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 6.1160 (8) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 298 K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 98.333 (2)&#186;</td><td width="50%" class="tabledata" >Needle, yellow</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 1479.5 (3)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.42 &#215; 0.20 &#215; 0.13 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 4</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    175. 

  175. </div>
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  176. <!-- endtablewrapcrystaldatalongdiv -->
    177. 

  177. 

  178. <div class="tablewrapdatacollectionlong">
    179. 

  179. <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">
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  180. <colgroup span="2">
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  183. </colgroup>
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  184. <tr><td width="50%" class="tabledata" >Bruker SMART CCD  <br />diffractometer</td><td width="50%" class="tabledata" >2605 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >1066 reflections with <i>I</i> > 2&#728;<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Monochromator: graphite</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.068</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 298 K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 25.0&#186;</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#966;</span> and <span style="font-family:Times">&#969;</span> scans</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>min</sub> = 1.9&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Sheldrick, 2003)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>19&#8594;19</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.901, <i>T</i><sub>max</sub> = 0.968</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>17&#8594;12</td></tr><tr><td width="50%" class="tabledata" >7357 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>7&#8594;7</td></tr></table><!-- endtabledatatable -->
    185. 

  185. </div>
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  186. <!-- endtablewrapdatacollectionlongdiv -->
    187. 

  187. 

  188. <div class="tablewraprefinementdatalong">
    189. 

  189. <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">
    190. 

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  193. </colgroup>
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  194. <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>)] = 0.059</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>) = 0.170</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>) + (0.0749<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> = 0.90</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> &lt; 0.001</td></tr><tr><td width="50%" class="tabledata" >2605 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.16 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >237 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>0.12 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >4 restraints</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    195. 

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  198. <div class="tablewrapcrystaldatashort">
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  199. <a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
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  203. </colgroup>
    204. 

  204. <tr><td width="50%" class="tabledata" >C<sub>17</sub>H<sub>16</sub>ClNO</td><td width="50%" class="tabledata" ><i>V</i> = 1479.5 (3)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 285.76</td><td width="50%" class="tabledata" ><i>Z</i> = 4</td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 16.792 (2) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.25 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 14.5602 (16) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 298 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 6.1160 (8) &#197;</td><td width="50%" class="tabledata" >0.42 &#215; 0.20 &#215; 0.13 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 98.333 (2)&#186;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    205. 

  205. </div>
    206. 

  206. <!-- endtablewrapcrystaldatashortdiv -->
    207. 

  207. 

  208. <div class="tablewrapdatacollectionshort">
    209. 

  209. <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">
    210. 

  210. <colgroup span="2">
    211. 

  211. <col width="50%"></col>
    212. 

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

  213. </colgroup>
    214. 

  214. <tr><td width="50%" class="tabledata" >Bruker SMART CCD  <br />diffractometer</td><td width="50%" class="tabledata" >2605 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Sheldrick, 2003)</td><td width="50%" class="tabledata" >1066 reflections with <i>I</i> > 2&#728;<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.901, <i>T</i><sub>max</sub> = 0.968</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.068</td></tr><tr><td width="50%" class="tabledata" >7357 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    215. 

  215. </div>
    216. 

  216. <!-- endtablewrapdatacollectionshortdiv -->
    217. 

  217. 

  218. <div class="tablewraprefinementdatashort">
    219. 

  219. <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">
    220. 

  220. <colgroup span="2">
    221. 

  221. <col width="50%"></col>
    222. 

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

  223. </colgroup>
    224. 

  224. <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>)] = 0.059</td><td width="50%" class="tabledata" >4 restraints</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.170</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 0.90</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.16 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2605 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.12 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >237 parameters</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    225. 

  225. </div>
    226. 

  226. <!-- endtablewraprefinementdatashortdiv -->
    227. 

  227. <div class="specialdetails">
    228. 

  228. 

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

  230. <a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    231. 

  231. <table style="table-layout:fixed" width="100%" class="tabledata">
    232. 

  232. <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)
    233. 

  233. are estimated using the full covariance matrix. The cell e.s.d.'s are taken
    234. 

  234. into account individually in the estimation of e.s.d.'s in distances, angles
    235. 

  235. and torsion angles; correlations between e.s.d.'s in cell parameters are only
    236. 

  236. used when they are defined by crystal symmetry. An approximate (isotropic)
    237. 

  237. treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    238. 

  238. planes.</p></td></tr>
    239. 

  239. <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
    240. 

  240. <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
    241. 

  241. <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
    242. 

  242. negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
    243. 

  243. <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>.
    244. 

  244. and is not relevant to the choice of reflections for refinement.
    245. 

  245. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
    246. 

  246. as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
    247. 

  247. even larger.</p></td></tr></table>
    248. 

  248. </div>
    249. 

  249. 

  250. </div>
    251. 

  251. <!-- endspecialdetailsdiv -->
    252. 

  252. 

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

  254. <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" >Occ. (&lt;1)</td></tr><tr><td class="tabledata" >Cl1</td><td class="tabledata" >1.12683 (6)</td><td class="tabledata" >0.14642 (9)</td><td class="tabledata" >1.2060 (3)</td><td class="tabledata" >0.1285 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.34724 (18)</td><td class="tabledata" >0.1225 (2)</td><td class="tabledata" >0.8419 (7)</td><td class="tabledata" >0.0891 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.80650 (17)</td><td class="tabledata" >0.1009 (2)</td><td class="tabledata" >0.4377 (6)</td><td class="tabledata" >0.1225 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.8071 (2)</td><td class="tabledata" >0.1135 (2)</td><td class="tabledata" >0.6344 (8)</td><td class="tabledata" >0.0739 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.8853 (2)</td><td class="tabledata" >0.1192 (2)</td><td class="tabledata" >0.7831 (7)</td><td class="tabledata" >0.0683 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.8921 (2)</td><td class="tabledata" >0.1538 (2)</td><td class="tabledata" >0.9959 (7)</td><td class="tabledata" >0.0742 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3</td><td class="tabledata" >0.8460</td><td class="tabledata" >0.1712</td><td class="tabledata" >1.0530</td><td class="tabledata" >0.089*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.9663 (2)</td><td class="tabledata" >0.1627 (2)</td><td class="tabledata" >1.1247 (7)</td><td class="tabledata" >0.0801 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4</td><td class="tabledata" >0.9701</td><td class="tabledata" >0.1868</td><td class="tabledata" >1.2666</td><td class="tabledata" >0.096*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >1.0345 (2)</td><td class="tabledata" >0.1356 (3)</td><td class="tabledata" >1.0416 (9)</td><td class="tabledata" >0.0831 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >1.0292 (3)</td><td class="tabledata" >0.0990 (3)</td><td class="tabledata" >0.8348 (9)</td><td class="tabledata" >0.0889 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6</td><td class="tabledata" >1.0755</td><td class="tabledata" >0.0792</td><td class="tabledata" >0.7816</td><td class="tabledata" >0.107*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.9552 (2)</td><td class="tabledata" >0.0914 (2)</td><td class="tabledata" >0.7048 (7)</td><td class="tabledata" >0.0792 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7</td><td class="tabledata" >0.9520</td><td class="tabledata" >0.0673</td><td class="tabledata" >0.5629</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.7314 (2)</td><td class="tabledata" >0.1221 (2)</td><td class="tabledata" >0.7236 (7)</td><td class="tabledata" >0.0754 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8</td><td class="tabledata" >0.7343</td><td class="tabledata" >0.1272</td><td class="tabledata" >0.8762</td><td class="tabledata" >0.090*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.6615 (2)</td><td class="tabledata" >0.1233 (3)</td><td class="tabledata" >0.6088 (7)</td><td class="tabledata" >0.0872 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9</td><td class="tabledata" >0.6617</td><td class="tabledata" >0.1225</td><td class="tabledata" >0.4568</td><td class="tabledata" >0.105*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.5811 (2)</td><td class="tabledata" >0.1255 (3)</td><td class="tabledata" >0.6741 (6)</td><td class="tabledata" >0.0639 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.5655 (5)</td><td class="tabledata" >0.0979 (6)</td><td class="tabledata" >0.8724 (14)</td><td class="tabledata" >0.055 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H11</td><td class="tabledata" >0.6076</td><td class="tabledata" >0.0821</td><td class="tabledata" >0.9821</td><td class="tabledata" >0.065*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.4860 (5)</td><td class="tabledata" >0.0928 (6)</td><td class="tabledata" >0.9147 (13)</td><td class="tabledata" >0.059 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H12</td><td class="tabledata" >0.4773</td><td class="tabledata" >0.0651</td><td class="tabledata" >1.0463</td><td class="tabledata" >0.070*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.4234 (2)</td><td class="tabledata" >0.1232 (2)</td><td class="tabledata" >0.7863 (7)</td><td class="tabledata" >0.0639 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.4419 (4)</td><td class="tabledata" >0.1658 (5)</td><td class="tabledata" >0.5679 (11)</td><td class="tabledata" >0.057 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H14</td><td class="tabledata" >0.4007</td><td class="tabledata" >0.1885</td><td class="tabledata" >0.4641</td><td class="tabledata" >0.068*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.5208 (4)</td><td class="tabledata" >0.1695 (5)</td><td class="tabledata" >0.5295 (12)</td><td class="tabledata" >0.059 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H15</td><td class="tabledata" >0.5339</td><td class="tabledata" >0.2012</td><td class="tabledata" >0.4075</td><td class="tabledata" >0.070*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.2783 (5)</td><td class="tabledata" >0.0794 (8)</td><td class="tabledata" >0.7432 (18)</td><td class="tabledata" >0.103 (4)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H16A</td><td class="tabledata" >0.2583</td><td class="tabledata" >0.1102</td><td class="tabledata" >0.6074</td><td class="tabledata" >0.154*</td><td class="tabledata" >0.510&#160;(7)</td></tr><tr><td class="tabledata" >H16B</td><td class="tabledata" >0.2383</td><td class="tabledata" >0.0815</td><td class="tabledata" >0.8404</td><td class="tabledata" >0.154*</td><td class="tabledata" >0.510&#160;(7)</td></tr><tr><td class="tabledata" >H16C</td><td class="tabledata" >0.2902</td><td class="tabledata" >0.0166</td><td class="tabledata" >0.7128</td><td class="tabledata" >0.154*</td><td class="tabledata" >0.510&#160;(7)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.3364 (5)</td><td class="tabledata" >0.1683 (7)</td><td class="tabledata" >1.0661 (13)</td><td class="tabledata" >0.106 (4)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H17A</td><td class="tabledata" >0.3811</td><td class="tabledata" >0.1526</td><td class="tabledata" >1.1758</td><td class="tabledata" >0.158*</td><td class="tabledata" >0.510&#160;(7)</td></tr><tr><td class="tabledata" >H17B</td><td class="tabledata" >0.2874</td><td class="tabledata" >0.1466</td><td class="tabledata" >1.1123</td><td class="tabledata" >0.158*</td><td class="tabledata" >0.510&#160;(7)</td></tr><tr><td class="tabledata" >H17C</td><td class="tabledata" >0.3338</td><td class="tabledata" >0.2337</td><td class="tabledata" >1.0483</td><td class="tabledata" >0.158*</td><td class="tabledata" >0.510&#160;(7)</td></tr><tr><td class="tabledata" >C11'</td><td class="tabledata" >0.5658 (5)</td><td class="tabledata" >0.1596 (6)</td><td class="tabledata" >0.8637 (16)</td><td class="tabledata" >0.060 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H11'</td><td class="tabledata" >0.6089</td><td class="tabledata" >0.1842</td><td class="tabledata" >0.9581</td><td class="tabledata" >0.073*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C12'</td><td class="tabledata" >0.4923 (4)</td><td class="tabledata" >0.1618 (6)</td><td class="tabledata" >0.9327 (12)</td><td class="tabledata" >0.060 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H12'</td><td class="tabledata" >0.4859</td><td class="tabledata" >0.1870</td><td class="tabledata" >1.0688</td><td class="tabledata" >0.072*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C14'</td><td class="tabledata" >0.4368 (4)</td><td class="tabledata" >0.0774 (5)</td><td class="tabledata" >0.6145 (12)</td><td class="tabledata" >0.059 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H14'</td><td class="tabledata" >0.3949</td><td class="tabledata" >0.0445</td><td class="tabledata" >0.5344</td><td class="tabledata" >0.070*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C15'</td><td class="tabledata" >0.5112 (4)</td><td class="tabledata" >0.0760 (5)</td><td class="tabledata" >0.5472 (12)</td><td class="tabledata" >0.064 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H15'</td><td class="tabledata" >0.5184</td><td class="tabledata" >0.0436</td><td class="tabledata" >0.4203</td><td class="tabledata" >0.076*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C16'</td><td class="tabledata" >0.2804 (4)</td><td class="tabledata" >0.1498 (7)</td><td class="tabledata" >0.6472 (14)</td><td class="tabledata" >0.090 (3)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H16D</td><td class="tabledata" >0.2919</td><td class="tabledata" >0.2095</td><td class="tabledata" >0.5931</td><td class="tabledata" >0.135*</td><td class="tabledata" >0.490&#160;(7)</td></tr><tr><td class="tabledata" >H16E</td><td class="tabledata" >0.2290</td><td class="tabledata" >0.1509</td><td class="tabledata" >0.6988</td><td class="tabledata" >0.135*</td><td class="tabledata" >0.490&#160;(7)</td></tr><tr><td class="tabledata" >H16F</td><td class="tabledata" >0.2791</td><td class="tabledata" >0.1056</td><td class="tabledata" >0.5302</td><td class="tabledata" >0.135*</td><td class="tabledata" >0.490&#160;(7)</td></tr><tr><td class="tabledata" >C17'</td><td class="tabledata" >0.3231 (5)</td><td class="tabledata" >0.0619 (6)</td><td class="tabledata" >0.9866 (13)</td><td class="tabledata" >0.079 (3)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H17D</td><td class="tabledata" >0.3431</td><td class="tabledata" >0.0019</td><td class="tabledata" >0.9590</td><td class="tabledata" >0.119*</td><td class="tabledata" >0.490&#160;(7)</td></tr><tr><td class="tabledata" >H17E</td><td class="tabledata" >0.2654</td><td class="tabledata" >0.0604</td><td class="tabledata" >0.9688</td><td class="tabledata" >0.119*</td><td class="tabledata" >0.490&#160;(7)</td></tr><tr><td class="tabledata" >H17F</td><td class="tabledata" >0.3437</td><td class="tabledata" >0.0804</td><td class="tabledata" >1.1347</td><td class="tabledata" >0.119*</td><td class="tabledata" >0.490&#160;(7)</td></tr></table>
    255. 

  255. </div>
    256. 

  256. <!-- endtablewrapcoordsdiv -->
    257. 

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

  258. <a name="atomicdisplacement1"></a> <span class="heading3">Atomic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>U</i><sup>11</sup></td><td class="tabledata" ><i>U</i><sup>22</sup></td><td class="tabledata" ><i>U</i><sup>33</sup></td><td class="tabledata" ><i>U</i><sup>12</sup></td><td class="tabledata" ><i>U</i><sup>13</sup></td><td class="tabledata" ><i>U</i><sup>23</sup></td></tr><tr><td class="tabledata" >Cl1</td><td class="tabledata" >0.0640 (8)</td><td class="tabledata" >0.1472 (12)</td><td class="tabledata" >0.1697 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0010 (6)</td><td class="tabledata" >0.0012 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0022 (9)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.053 (2)</td><td class="tabledata" >0.084 (2)</td><td class="tabledata" >0.132 (3)</td><td class="tabledata" >0.0039 (18)</td><td class="tabledata" >0.021 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.008 (3)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.085 (2)</td><td class="tabledata" >0.211 (4)</td><td class="tabledata" >0.078 (2)</td><td class="tabledata" >0.001 (2)</td><td class="tabledata" >0.0324 (18)</td><td class="tabledata" >0.006 (2)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.069 (3)</td><td class="tabledata" >0.072 (3)</td><td class="tabledata" >0.087 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0025 (19)</td><td class="tabledata" >0.033 (2)</td><td class="tabledata" >0.000 (2)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.061 (2)</td><td class="tabledata" >0.061 (2)</td><td class="tabledata" >0.089 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0045 (18)</td><td class="tabledata" >0.032 (2)</td><td class="tabledata" >0.003 (2)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.059 (3)</td><td class="tabledata" >0.080 (3)</td><td class="tabledata" >0.087 (3)</td><td class="tabledata" >0.0014 (18)</td><td class="tabledata" >0.024 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.003 (2)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.074 (3)</td><td class="tabledata" >0.075 (3)</td><td class="tabledata" >0.094 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (2)</td><td class="tabledata" >0.022 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.003 (2)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.060 (3)</td><td class="tabledata" >0.074 (3)</td><td class="tabledata" >0.118 (4)</td><td class="tabledata" >0.003 (2)</td><td class="tabledata" >0.023 (3)</td><td class="tabledata" >0.007 (3)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.071 (3)</td><td class="tabledata" >0.084 (3)</td><td class="tabledata" >0.120 (4)</td><td class="tabledata" >0.003 (2)</td><td class="tabledata" >0.043 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (3)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.074 (3)</td><td class="tabledata" >0.074 (3)</td><td class="tabledata" >0.097 (3)</td><td class="tabledata" >0.001 (2)</td><td class="tabledata" >0.037 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.007 (2)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.062 (2)</td><td class="tabledata" >0.090 (3)</td><td class="tabledata" >0.077 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.010 (2)</td><td class="tabledata" >0.021 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.015 (2)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.071 (3)</td><td class="tabledata" >0.130 (3)</td><td class="tabledata" >0.063 (3)</td><td class="tabledata" >0.021 (2)</td><td class="tabledata" >0.018 (2)</td><td class="tabledata" >0.019 (2)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.058 (2)</td><td class="tabledata" >0.075 (2)</td><td class="tabledata" >0.059 (3)</td><td class="tabledata" >0.007 (2)</td><td class="tabledata" >0.0076 (19)</td><td class="tabledata" >0.001 (2)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.050 (5)</td><td class="tabledata" >0.057 (5)</td><td class="tabledata" >0.056 (6)</td><td class="tabledata" >0.007 (4)</td><td class="tabledata" >0.003 (4)</td><td class="tabledata" >0.004 (5)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.069 (6)</td><td class="tabledata" >0.057 (5)</td><td class="tabledata" >0.052 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.006 (5)</td><td class="tabledata" >0.013 (4)</td><td class="tabledata" >0.000 (4)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.050 (2)</td><td class="tabledata" >0.054 (2)</td><td class="tabledata" >0.087 (3)</td><td class="tabledata" >0.0039 (19)</td><td class="tabledata" >0.005 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.008 (2)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.057 (5)</td><td class="tabledata" >0.051 (5)</td><td class="tabledata" >0.058 (5)</td><td class="tabledata" >0.002 (3)</td><td class="tabledata" >0.000 (3)</td><td class="tabledata" >0.008 (3)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.066 (5)</td><td class="tabledata" >0.053 (5)</td><td class="tabledata" >0.058 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.007 (4)</td><td class="tabledata" >0.012 (4)</td><td class="tabledata" >0.003 (3)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.076 (6)</td><td class="tabledata" >0.114 (8)</td><td class="tabledata" >0.118 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.024 (6)</td><td class="tabledata" >0.015 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.030 (7)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.071 (6)</td><td class="tabledata" >0.151 (9)</td><td class="tabledata" >0.098 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (5)</td><td class="tabledata" >0.025 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (6)</td></tr><tr><td class="tabledata" >C11'</td><td class="tabledata" >0.053 (5)</td><td class="tabledata" >0.058 (6)</td><td class="tabledata" >0.067 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.012 (5)</td></tr><tr><td class="tabledata" >C12'</td><td class="tabledata" >0.058 (5)</td><td class="tabledata" >0.072 (6)</td><td class="tabledata" >0.051 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.008 (5)</td><td class="tabledata" >0.011 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.008 (4)</td></tr><tr><td class="tabledata" >C14'</td><td class="tabledata" >0.047 (4)</td><td class="tabledata" >0.060 (6)</td><td class="tabledata" >0.067 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (3)</td><td class="tabledata" >0.000 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.011 (4)</td></tr><tr><td class="tabledata" >C15'</td><td class="tabledata" >0.067 (5)</td><td class="tabledata" >0.064 (6)</td><td class="tabledata" >0.060 (5)</td><td class="tabledata" >0.005 (4)</td><td class="tabledata" >0.008 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.006 (4)</td></tr><tr><td class="tabledata" >C16'</td><td class="tabledata" >0.049 (5)</td><td class="tabledata" >0.111 (8)</td><td class="tabledata" >0.105 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (5)</td><td class="tabledata" >0.014 (6)</td></tr><tr><td class="tabledata" >C17'</td><td class="tabledata" >0.076 (5)</td><td class="tabledata" >0.094 (7)</td><td class="tabledata" >0.071 (7)</td><td class="tabledata" >0.011 (5)</td><td class="tabledata" >0.023 (5)</td><td class="tabledata" >0.011 (5)</td></tr></table>
    259. 

  259. </div>
    260. 

  260. <!-- endtablewrapadpsdiv -->
    261. 

  261. <div class="tablewrapgeomlong">
    262. 

  262. <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">
    263. 

  263. <colgroup span="4">
    264. 

  264. <col width="30%"></col>
    265. 

  265. <col width="20%"></col>
    266. 

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

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

  268. </colgroup>
    269. 

  269. <tr><td width="30%" class="tabledata" >Cl1&#8212;C5</td><td width="20%" class="tabledata" >1.729&#160;(4)</td><td width="30%" class="tabledata" >C11&#8212;H11</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C17'</td><td width="20%" class="tabledata" >1.353&#160;(7)</td><td width="30%" class="tabledata" >C12&#8212;C13</td><td width="20%" class="tabledata" >1.296&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C13</td><td width="20%" class="tabledata" >1.370&#160;(4)</td><td width="30%" class="tabledata" >C12&#8212;H12</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C16</td><td width="20%" class="tabledata" >1.377&#160;(7)</td><td width="30%" class="tabledata" >C13&#8212;C14'</td><td width="20%" class="tabledata" >1.292&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C17</td><td width="20%" class="tabledata" >1.559&#160;(7)</td><td width="30%" class="tabledata" >C13&#8212;C12'</td><td width="20%" class="tabledata" >1.468&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C16'</td><td width="20%" class="tabledata" >1.565&#160;(7)</td><td width="30%" class="tabledata" >C13&#8212;C14</td><td width="20%" class="tabledata" >1.545&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C1</td><td width="20%" class="tabledata" >1.215&#160;(4)</td><td width="30%" class="tabledata" >C14&#8212;C15</td><td width="20%" class="tabledata" >1.379&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C8</td><td width="20%" class="tabledata" >1.460&#160;(5)</td><td width="30%" class="tabledata" >C14&#8212;H14</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2</td><td width="20%" class="tabledata" >1.486&#160;(5)</td><td width="30%" class="tabledata" >C15&#8212;H15</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3</td><td width="20%" class="tabledata" >1.385&#160;(5)</td><td width="30%" class="tabledata" >C16&#8212;H16A</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C7</td><td width="20%" class="tabledata" >1.391&#160;(4)</td><td width="30%" class="tabledata" >C16&#8212;H16B</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4</td><td width="20%" class="tabledata" >1.379&#160;(5)</td><td width="30%" class="tabledata" >C16&#8212;H16C</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;H3</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C17&#8212;H17A</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5</td><td width="20%" class="tabledata" >1.376&#160;(5)</td><td width="30%" class="tabledata" >C17&#8212;H17B</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C17&#8212;H17C</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6</td><td width="20%" class="tabledata" >1.364&#160;(5)</td><td width="30%" class="tabledata" >C11'&#8212;C12'</td><td width="20%" class="tabledata" >1.362&#160;(10)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7</td><td width="20%" class="tabledata" >1.380&#160;(5)</td><td width="30%" class="tabledata" >C11'&#8212;H11'</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;H6</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C12'&#8212;H12'</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;H7</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C14'&#8212;C15'</td><td width="20%" class="tabledata" >1.372&#160;(9)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9</td><td width="20%" class="tabledata" >1.278&#160;(5)</td><td width="30%" class="tabledata" >C14'&#8212;H14'</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;H8</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C15'&#8212;H15'</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C10</td><td width="20%" class="tabledata" >1.463&#160;(5)</td><td width="30%" class="tabledata" >C16'&#8212;H16D</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;H9</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C16'&#8212;H16E</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C11'</td><td width="20%" class="tabledata" >1.320&#160;(9)</td><td width="30%" class="tabledata" >C16'&#8212;H16F</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C11</td><td width="20%" class="tabledata" >1.339&#160;(9)</td><td width="30%" class="tabledata" >C17'&#8212;H17D</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C15</td><td width="20%" class="tabledata" >1.399&#160;(8)</td><td width="30%" class="tabledata" >C17'&#8212;H17E</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C15'</td><td width="20%" class="tabledata" >1.495&#160;(8)</td><td width="30%" class="tabledata" >C17'&#8212;H17F</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C11&#8212;C12</td><td width="20%" class="tabledata" >1.398&#160;(10)</td><td width="30%" class="tabledata" ></td><td width="20%" class="tabledata" ></td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >C17'&#8212;N1&#8212;C13</td><td width="20%" class="tabledata" >123.1&#160;(5)</td><td width="30%" class="tabledata" >N1&#8212;C13&#8212;C12'</td><td width="20%" class="tabledata" >122.2&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C13&#8212;N1&#8212;C16</td><td width="20%" class="tabledata" >130.6&#160;(5)</td><td width="30%" class="tabledata" >C12&#8212;C13&#8212;C14</td><td width="20%" class="tabledata" >114.4&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C13&#8212;N1&#8212;C17</td><td width="20%" class="tabledata" >116.6&#160;(4)</td><td width="30%" class="tabledata" >N1&#8212;C13&#8212;C14</td><td width="20%" class="tabledata" >122.0&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C16&#8212;N1&#8212;C17</td><td width="20%" class="tabledata" >112.5&#160;(5)</td><td width="30%" class="tabledata" >C15&#8212;C14&#8212;C13</td><td width="20%" class="tabledata" >118.8&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C17'&#8212;N1&#8212;C16'</td><td width="20%" class="tabledata" >114.4&#160;(6)</td><td width="30%" class="tabledata" >C15&#8212;C14&#8212;H14</td><td width="20%" class="tabledata" >120.6</td></tr><tr><td width="30%" class="tabledata" >C13&#8212;N1&#8212;C16'</td><td width="20%" class="tabledata" >113.7&#160;(5)</td><td width="30%" class="tabledata" >C13&#8212;C14&#8212;H14</td><td width="20%" class="tabledata" >120.6</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C1&#8212;C8</td><td width="20%" class="tabledata" >120.0&#160;(4)</td><td width="30%" class="tabledata" >C14&#8212;C15&#8212;C10</td><td width="20%" class="tabledata" >119.9&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C1&#8212;C2</td><td width="20%" class="tabledata" >119.6&#160;(3)</td><td width="30%" class="tabledata" >C14&#8212;C15&#8212;H15</td><td width="20%" class="tabledata" >120.0</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C1&#8212;C2</td><td width="20%" class="tabledata" >120.4&#160;(4)</td><td width="30%" class="tabledata" >C10&#8212;C15&#8212;H15</td><td width="20%" class="tabledata" >120.0</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C2&#8212;C7</td><td width="20%" class="tabledata" >118.0&#160;(4)</td><td width="30%" class="tabledata" >N1&#8212;C16&#8212;H16A</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C2&#8212;C1</td><td width="20%" class="tabledata" >122.8&#160;(3)</td><td width="30%" class="tabledata" >N1&#8212;C16&#8212;H16B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C2&#8212;C1</td><td width="20%" class="tabledata" >119.2&#160;(4)</td><td width="30%" class="tabledata" >H16A&#8212;C16&#8212;H16B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C3&#8212;C2</td><td width="20%" class="tabledata" >121.1&#160;(4)</td><td width="30%" class="tabledata" >N1&#8212;C16&#8212;H16C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C3&#8212;H3</td><td width="20%" class="tabledata" >119.5</td><td width="30%" class="tabledata" >H16A&#8212;C16&#8212;H16C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3&#8212;H3</td><td width="20%" class="tabledata" >119.5</td><td width="30%" class="tabledata" >H16B&#8212;C16&#8212;H16C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C4&#8212;C3</td><td width="20%" class="tabledata" >119.5&#160;(4)</td><td width="30%" class="tabledata" >N1&#8212;C17&#8212;H17A</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C4&#8212;H4</td><td width="20%" class="tabledata" >120.2</td><td width="30%" class="tabledata" >N1&#8212;C17&#8212;H17B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4&#8212;H4</td><td width="20%" class="tabledata" >120.2</td><td width="30%" class="tabledata" >H17A&#8212;C17&#8212;H17B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C5&#8212;C4</td><td width="20%" class="tabledata" >120.6&#160;(4)</td><td width="30%" class="tabledata" >N1&#8212;C17&#8212;H17C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C5&#8212;Cl1</td><td width="20%" class="tabledata" >120.5&#160;(3)</td><td width="30%" class="tabledata" >H17A&#8212;C17&#8212;H17C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;Cl1</td><td width="20%" class="tabledata" >118.9&#160;(4)</td><td width="30%" class="tabledata" >H17B&#8212;C17&#8212;H17C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6&#8212;C7</td><td width="20%" class="tabledata" >119.8&#160;(4)</td><td width="30%" class="tabledata" >C10&#8212;C11'&#8212;C12'</td><td width="20%" class="tabledata" >125.5&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6&#8212;H6</td><td width="20%" class="tabledata" >120.1</td><td width="30%" class="tabledata" >C10&#8212;C11'&#8212;H11'</td><td width="20%" class="tabledata" >117.2</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C6&#8212;H6</td><td width="20%" class="tabledata" >120.1</td><td width="30%" class="tabledata" >C12'&#8212;C11'&#8212;H11'</td><td width="20%" class="tabledata" >117.2</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7&#8212;C2</td><td width="20%" class="tabledata" >120.9&#160;(4)</td><td width="30%" class="tabledata" >C11'&#8212;C12'&#8212;C13</td><td width="20%" class="tabledata" >118.2&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7&#8212;H7</td><td width="20%" class="tabledata" >119.6</td><td width="30%" class="tabledata" >C11'&#8212;C12'&#8212;H12'</td><td width="20%" class="tabledata" >120.9</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C7&#8212;H7</td><td width="20%" class="tabledata" >119.6</td><td width="30%" class="tabledata" >C13&#8212;C12'&#8212;H12'</td><td width="20%" class="tabledata" >120.9</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C8&#8212;C1</td><td width="20%" class="tabledata" >125.2&#160;(4)</td><td width="30%" class="tabledata" >C13&#8212;C14'&#8212;C15'</td><td width="20%" class="tabledata" >121.8&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C8&#8212;H8</td><td width="20%" class="tabledata" >117.4</td><td width="30%" class="tabledata" >C13&#8212;C14'&#8212;H14'</td><td width="20%" class="tabledata" >119.1</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C8&#8212;H8</td><td width="20%" class="tabledata" >117.4</td><td width="30%" class="tabledata" >C15'&#8212;C14'&#8212;H14'</td><td width="20%" class="tabledata" >119.1</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9&#8212;C10</td><td width="20%" class="tabledata" >131.4&#160;(4)</td><td width="30%" class="tabledata" >C14'&#8212;C15'&#8212;C10</td><td width="20%" class="tabledata" >121.1&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9&#8212;H9</td><td width="20%" class="tabledata" >114.3</td><td width="30%" class="tabledata" >C14'&#8212;C15'&#8212;H15'</td><td width="20%" class="tabledata" >119.4</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C9&#8212;H9</td><td width="20%" class="tabledata" >114.3</td><td width="30%" class="tabledata" >C10&#8212;C15'&#8212;H15'</td><td width="20%" class="tabledata" >119.4</td></tr><tr><td width="30%" class="tabledata" >C11&#8212;C10&#8212;C15</td><td width="20%" class="tabledata" >119.4&#160;(5)</td><td width="30%" class="tabledata" >N1&#8212;C16'&#8212;H16D</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C11&#8212;C10&#8212;C9</td><td width="20%" class="tabledata" >123.4&#160;(4)</td><td width="30%" class="tabledata" >N1&#8212;C16'&#8212;H16E</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C15&#8212;C10&#8212;C9</td><td width="20%" class="tabledata" >116.7&#160;(4)</td><td width="30%" class="tabledata" >H16D&#8212;C16'&#8212;H16E</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C10&#8212;C15'</td><td width="20%" class="tabledata" >122.2&#160;(4)</td><td width="30%" class="tabledata" >N1&#8212;C16'&#8212;H16F</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C11&#8212;C12</td><td width="20%" class="tabledata" >120.1&#160;(6)</td><td width="30%" class="tabledata" >H16D&#8212;C16'&#8212;H16F</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C11&#8212;H11</td><td width="20%" class="tabledata" >120.0</td><td width="30%" class="tabledata" >H16E&#8212;C16'&#8212;H16F</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C12&#8212;C11&#8212;H11</td><td width="20%" class="tabledata" >120.0</td><td width="30%" class="tabledata" >N1&#8212;C17'&#8212;H17D</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C13&#8212;C12&#8212;C11</td><td width="20%" class="tabledata" >125.6&#160;(7)</td><td width="30%" class="tabledata" >N1&#8212;C17'&#8212;H17E</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C13&#8212;C12&#8212;H12</td><td width="20%" class="tabledata" >117.2</td><td width="30%" class="tabledata" >H17D&#8212;C17'&#8212;H17E</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C11&#8212;C12&#8212;H12</td><td width="20%" class="tabledata" >117.2</td><td width="30%" class="tabledata" >N1&#8212;C17'&#8212;H17F</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C14'&#8212;C13&#8212;N1</td><td width="20%" class="tabledata" >118.5&#160;(4)</td><td width="30%" class="tabledata" >H17D&#8212;C17'&#8212;H17F</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C12&#8212;C13&#8212;N1</td><td width="20%" class="tabledata" >123.5&#160;(5)</td><td width="30%" class="tabledata" >H17E&#8212;C17'&#8212;H17F</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C14'&#8212;C13&#8212;C12'</td><td width="20%" class="tabledata" >118.6&#160;(5)</td><td width="30%" class="tabledata" ></td><td width="20%" class="tabledata" ></td></tr></table>
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  280. <!-- endheading2div --><p>This project was supported by the Foundation of Tianshui Normal University.</p>
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  293. </div>
    294. 

  294. <!-- endheading2div --><p>Bruker  (1997). <i>SMART </i>and <i>SAINT</i>. Bruker AXS, Inc., Madison, Wisconsin, USA.<br /><br />Li, Z.-D., Huang, L.-Z., Su, G.-B. &amp; Wang, H.-Y. (1992). <i>Chin. J. Struct. Chem.</i> <b>11</b>, 1&#8211;4.<br /><br />Sheldrick, G. M. (2003). <i>SADABS</i>. University of G&#246;ttingen, Germany.<br /><br />Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>, 112&#8211;122.<br /><br /></p>
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