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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="./at2638.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2638sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2638sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2638Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2638sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2638checkcif.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=nitrophenoxy%20or%20propoxy%20or%20aniline&amp;from=at2638" ><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="./at2638contents.gif" alt="at2638 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o2110&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808032406">doi:10.1107/S1600536808032406</a></font> ]</p></div>
    28. 

  28. <h3>4-[3-(4-Nitrophenoxy)propoxy]aniline</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zheng,%20L.-M.">L.-M.  Zheng</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wei,%20X.">X.  Wei</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Peng,%20X.-R.">X.-R.  Peng</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zeng,%20J.-P.">J.-P.  Zeng</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhang,%20Y.-Q.">Y.-Q.  Zhang</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 molecules of the title compound, C<span class="inf"><sub>15</sub></span>H<span class="inf"><sub>16</sub></span>N<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>4</sub></span>, are linked <span class="it"><i>via</i></span> N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O hydrogen bonds, forming undulating one-dimensional chains. Adjacent chains are linked by weak C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" /><img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif" /> interactions, forming a three-dimensional network.</p></div>
    34. 

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

  35. 

  36. 

  37. 

  38. 

  39. 

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

  41. <ul>
    42. 

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

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

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

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

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

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

  48. <li><a title="(I)" href="#chemicalname1">4-[3-(4-Nitrophenoxy)propoxy]aniline </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="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    60. 

  60. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    61. 

  61. </ul>
    62. 

  62. </div>
    63. 

  63. <!-- endcontentslistdiv -->
    64. 

  64. 

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

  66. <a name="comment"></a>
    67. 

  67. <div class="heading2">
    68. 

  68. Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    69. 

  69. </div>
    70. 

  70. <!-- endheading2div --><p>As part of our ongoing investigation on bibenzene compound, we present the
    71. 

  71. crystal structure of the title compound (I) containing multiple functional
    72. 

  72. groups that can develop strong interactions with cucurbit[<i>n</i>]urils
    73. 

  73. (CB[<i>n</i>]) (Freeman <i>et al.</i>, 1981; Day &amp; Arnold,
    74. 

  74. 2000; Day <i>et
    75. 

  75. al.</i>, 2002; Kim <i>et al.</i>, 2000)</p><p>The crystal structure of (I) is shown in Fig.1. Two phenyl rings were linked by
    76. 

  76. ethereal chain forming a non-coplanar structure and the dihedral angle between
    77. 

  77. two phenyl ring is 26.13&#160;(9) &#197;. Molecules are linked <i>via</i> N2&#8212;H2B&#183;&#183;&#183;O1
    78. 

  78. hydrogen bonds forming a undulant one-dimensional chains (Fig. 2) and adjacent
    79. 

  79. chains are linked by C&#8212;H&#183;&#183;&#183;<span style="font-family:Times">&#960;</span> interaction forming a three-dimensional
    80. 

  80. framework (Table 1, <i>Cg</i>1 and <i>Cg</i>2 are centroids of the phenyl ring
    81. 

  81. (C1&#8212;C6) and (C10&#8212;C15), respectively).</p>
    82. 

  82. </div>
    83. 

  83. <!-- endcommentdiv -->
    84. 

  84. 

  85. 

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

  87. <a name="relatedliterature"></a>
    88. 

  88. <div class="heading2">
    89. 

  89. Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    90. 

  90. </div>
    91. 

  91. <!-- endheading2div --><p>For general background, see: Day &amp; Arnold (2000); Day <i>et al.</i>
    92. 

  92. (2002);
    93. 

  93. Freeman <i>et al.</i> (1981); Kim <i>et al.</i> (2000).
    94. 

  94. <i>Cg</i>1 and
    95. 

  95. <i>Cg</i>2 are the centroids of the C1&#8211;C6 and C10&#8211;C15 phenyl rings,
    96. 

  96. respectively</p>
    97. 

  97. </div>
    98. 

  98. <!-- endrelatedliteraturediv -->
    99. 

  99. 

  100. 

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

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

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

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

  105. </div>
    106. 

  106. <!-- endheading2div --><p><i>P</i>-toluenesulfonyl chloride (7.62 g, 40 mmol) was added slowly, whilst
    107. 

  107. stirring, to a pyridine solution (50 ml) containing 1,3-propanediol (1.52 g,
    108. 

  108. 20 mmol). The mixture was stirred for about 4 h in the range of 268 K - 278 K.
    109. 

  109. Water (40 ml) was added to the resulting solution, the precipitate was
    110. 

  110. collected by filtration, the solid product was crystallized using ethanol. The
    111. 

  111. solid product (6.85 g, 20 mmol) dissolved in DMF (100 ml) containing K<sub>2</sub>CO<sub>3</sub>
    112. 

  112. (2 g), <i>p</i>-nitrophenol (0.54 g, 4 mmol) was added slowly, to the DMF(100 ml) solution, and the mixture was heated at 353 K for 24 h, and then the
    113. 

  113. solvent was removed into water and filtered, the residue was washed with
    114. 

  114. water, and 1,3-bis(-nitrylphenoxy)-propane was obtained. Hydrazine (30 g,80%)
    115. 

  115. was added slowly to a stirred solution of ethanol (50 ml) containing
    116. 

  116. 1,4-bis(-nitrylphenoxy)-propane (3.12 g, 10 mmol), FeCl<sub>3</sub>.6H<sub>2</sub>O (0.8 g) and
    117. 

  117. active carbon (1.8 g) at 348 K for 5 h, and then the solvent was filtered,
    118. 

  118. the solid product was crystallized using ethanol, Single crystals of (I) were
    119. 

  119. obtained after a week.</p>
    120. 

  120. </div>
    121. 

  121. <!-- endexperimentaldiv -->
    122. 

  122. 

  123. 

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

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

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

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

  128. </div>
    129. 

  129. <!-- endheading2div --><p>All H atoms were placed in calculated positions and refined as riding, with
    130. 

  130. C&#8212;H = 0.97 &#197; (methylene) and 0.93 &#197; (aromatic), N&#8212;H = 0.861 &#197;, and
    131. 

  131. <i>U</i><sub>iso</sub>(H) = 1.2<i>U</i><sub>eq</sub>(C,<i>N</i>).</p>
    132. 

  132. </div>
    133. 

  133. <!-- endrefinementdiv -->
    134. 

  134. 

  135. 

  136. <div class="computingdetails">
    137. 

  137. <a name="computingdetails"></a>
    138. 

  138. <div class="heading2">
    139. 

  139. Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    140. 

  140. </div>
    141. 

  141. <!-- endheading2div --><p>Data collection: <i>APEX2</i> (Bruker, 2005); cell refinement: <i>SAINT</i> (Bruker, 2005); data reduction: <i>SAINT</i> (Bruker, 2005); 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>ORTEP-3 for Windows</i> (Farrugia, 1997); software used to prepare material for publication: <i>WinGX</i> (Farrugia, 1999).</p>
    142. 

  142. </div>
    143. 

  143. <!-- endcomputingdetailsdiv -->
    144. 

  144. 

  145. 

  146. <div class="schemes">
    147. 

  147. <a href="./at2638scheme1.gif"></a>
    148. 

  148. </div>
    149. 

  149. <!-- endschemesdiv -->
    150. 

  150. 

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

  152. 

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

  154. <a name="figures"></a>
    155. 

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

  156. Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    157. 

  157. </div>
    158. 

  158. <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
    159. 

  159. <colgroup span="2">
    160. 

  160. <col width="110"></col>
    161. 

  161. <col></col>
    162. 

  162. </colgroup>
    163. 

  163. <tr><td class="nodecs" align="center" width="110">
    164. 

  164. <a href="./at2638fig1.html"><img width="100" src="./at2638fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
    165. 

  165. </td><td class="nodecs" valign="middle" >
    166. 

  166. <font size="2">Fig. 1.   The molecular structure of (I), showing the atom-labelling scheme.
    167. 

  167. Displacement ellipsoids are drawn at the 30% probability level.</font>
    168. 

  168. </td></tr>
    169. 

  169. <tr><td class="nodecs" align="center" width="110">
    170. 

  170. <a href="./at2638fig2.html"><img width="100" src="./at2638fig2thm.gif" alt="[Figure 2]" align="middle"/></a>
    171. 

  171. </td><td class="nodecs" valign="middle" >
    172. 

  172. <font size="2">Fig. 2.   Packing diagram of (I). Hydrogen bonds are shown as dashed lines.</font>
    173. 

  173. </td></tr>
    174. 

  174. </table>
    175. 

  175. </div>
    176. 

  176. 

  177. </div>
    178. 

  178. <!-- endfiguresdiv -->
    179. 

  179. 

  180. <div class="datablock1">
    181. 

  181. 

  182. 

  183. <div class="heading2">
    184. 

  184. <a name="chemicalname1"></a>4-[3-(4-Nitrophenoxy)propoxy]aniline <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    185. 

  185. </div>
    186. 

  186. <!-- endheading2div -->
    187. 

  187. 

  188. 

  189. <div class="tablewrapcrystaldatalong">
    190. 

  190. <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">
    191. 

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

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

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

  194. </colgroup>
    195. 

  195. <tr><td width="50%" class="tabledata" >C<sub>15</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub></td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 1216</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 288.30</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.341 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>c</i><i>n</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation, <span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  -P 2ab 2ac</td><td width="50%" class="tabledata" >Cell parameters from 2509 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 10.808 (8) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 2.0&#8211;25.0&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 34.79 (3) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.10 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 7.596 (6) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 298 K</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 2857 (4)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >Prism, brown</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 8</td><td width="50%" class="tabledata" >0.23 &#215; 0.19 &#215; 0.16 mm</td></tr></table><!-- endtabledatatable -->
    196. 

  196. </div>
    197. 

  197. <!-- endtablewrapcrystaldatalongdiv -->
    198. 

  198. 

  199. <div class="tablewrapdatacollectionlong">
    200. 

  200. <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">
    201. 

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

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

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

  204. </colgroup>
    205. 

  205. <tr><td width="50%" class="tabledata" >Bruker APEXII CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >2509 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >1554 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Monochromator: graphite</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.065</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> = 2.0&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2005)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>12&#8594;12</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.978, <i>T</i><sub>max</sub> = 0.984</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>37&#8594;41</td></tr><tr><td width="50%" class="tabledata" >17736 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>8&#8594;9</td></tr></table><!-- endtabledatatable -->
    206. 

  206. </div>
    207. 

  207. <!-- endtablewrapdatacollectionlongdiv -->
    208. 

  208. 

  209. <div class="tablewraprefinementdatalong">
    210. 

  210. <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">
    211. 

  211. <colgroup span="2">
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  212. <col width="50%"></col>
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  213. <col width="50%"></col>
    214. 

  214. </colgroup>
    215. 

  215. <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>)] = 0.046</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>) = 0.126</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>) + (0.0596<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> = 1.05</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" >2509 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.25 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >190 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>0.16 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr></table><!-- endtabledatatable -->
    216. 

  216. </div>
    217. 

  217. <!-- endtablewraprefinementdatalongdiv -->
    218. 

  218. 

  219. <div class="tablewrapcrystaldatashort">
    220. 

  220. <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">
    221. 

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

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

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

  224. </colgroup>
    225. 

  225. <tr><td width="50%" class="tabledata" >C<sub>15</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub></td><td width="50%" class="tabledata" ><i>V</i> = 2857 (4)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 288.30</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>c</i><i>n</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> = 10.808 (8) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.10 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 34.79 (3) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 298 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 7.596 (6) &#197;</td><td width="50%" class="tabledata" >0.23 &#215; 0.19 &#215; 0.16 mm</td></tr></table><!-- endtabledatatable -->
    226. 

  226. </div>
    227. 

  227. <!-- endtablewrapcrystaldatashortdiv -->
    228. 

  228. 

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

  230. <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">
    231. 

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

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

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

  234. </colgroup>
    235. 

  235. <tr><td width="50%" class="tabledata" >Bruker APEXII CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >2509 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2005)</td><td width="50%" class="tabledata" >1554 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.978, <i>T</i><sub>max</sub> = 0.984</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.065</td></tr><tr><td width="50%" class="tabledata" >17736 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    236. 

  236. </div>
    237. 

  237. <!-- endtablewrapdatacollectionshortdiv -->
    238. 

  238. 

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

  240. <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">
    241. 

  241. <colgroup span="2">
    242. 

  242. <col width="50%"></col>
    243. 

  243. <col width="50%"></col>
    244. 

  244. </colgroup>
    245. 

  245. <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>)] = 0.046</td><td width="50%" class="tabledata" >190 parameters</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.126</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.05</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.25 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2509 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>0.16 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr></table><!-- endtabledatatable -->
    246. 

  246. </div>
    247. 

  247. <!-- endtablewraprefinementdatashortdiv -->
    248. 

  248. <div class="specialdetails">
    249. 

  249. 

  250. <div class="tablewrap">
    251. 

  251. <a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    252. 

  252. <table style="table-layout:fixed" width="100%" class="tabledata">
    253. 

  253. <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)
    254. 

  254. are estimated using the full covariance matrix. The cell e.s.d.'s are taken
    255. 

  255. into account individually in the estimation of e.s.d.'s in distances, angles
    256. 

  256. and torsion angles; correlations between e.s.d.'s in cell parameters are only
    257. 

  257. used when they are defined by crystal symmetry. An approximate (isotropic)
    258. 

  258. treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    259. 

  259. planes.</p></td></tr>
    260. 

  260. <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
    261. 

  261. <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
    262. 

  262. <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
    263. 

  263. negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
    264. 

  264. <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>.
    265. 

  265. and is not relevant to the choice of reflections for refinement.
    266. 

  266. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
    267. 

  267. as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
    268. 

  268. even larger.</p></td></tr></table>
    269. 

  269. </div>
    270. 

  270. 

  271. </div>
    272. 

  272. <!-- endspecialdetailsdiv -->
    273. 

  273. 

  274. <div class="tablewrapcoords">
    275. 

  275. <a name="fractionalatomiccoordinates1"></a> <span class="heading3">Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>x</i></td><td class="tabledata" ><i>y</i></td><td class="tabledata" ><i>z</i></td><td class="tabledata" ><i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.3694 (2)</td><td class="tabledata" >0.52612 (6)</td><td class="tabledata" >0.2758 (3)</td><td class="tabledata" >0.0531 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.4692 (2)</td><td class="tabledata" >0.54418 (6)</td><td class="tabledata" >0.1976 (3)</td><td class="tabledata" >0.0587 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2</td><td class="tabledata" >0.5427</td><td class="tabledata" >0.5308</td><td class="tabledata" >0.1793</td><td class="tabledata" >0.070*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.2592 (2)</td><td class="tabledata" >0.54512 (6)</td><td class="tabledata" >0.3021 (3)</td><td class="tabledata" >0.0575 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3</td><td class="tabledata" >0.1926</td><td class="tabledata" >0.5326</td><td class="tabledata" >0.3541</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.4590 (2)</td><td class="tabledata" >0.58237 (6)</td><td class="tabledata" >0.1467 (3)</td><td class="tabledata" >0.0528 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4</td><td class="tabledata" >0.5259</td><td class="tabledata" >0.5949</td><td class="tabledata" >0.0950</td><td class="tabledata" >0.063*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.2486 (2)</td><td class="tabledata" >0.58278 (6)</td><td class="tabledata" >0.2507 (3)</td><td class="tabledata" >0.0556 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5</td><td class="tabledata" >0.1743</td><td class="tabledata" >0.5957</td><td class="tabledata" >0.2676</td><td class="tabledata" >0.067*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.3483 (2)</td><td class="tabledata" >0.60180 (6)</td><td class="tabledata" >0.1735 (3)</td><td class="tabledata" >0.0468 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.4269 (2)</td><td class="tabledata" >0.66196 (6)</td><td class="tabledata" >0.0598 (3)</td><td class="tabledata" >0.0540 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" >0.4487</td><td class="tabledata" >0.6531</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0571</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7B</td><td class="tabledata" >0.4994</td><td class="tabledata" >0.6600</td><td class="tabledata" >0.1346</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.3816 (2)</td><td class="tabledata" >0.70308 (6)</td><td class="tabledata" >0.0527 (3)</td><td class="tabledata" >0.0577 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8A</td><td class="tabledata" >0.3102</td><td class="tabledata" >0.7046</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0244</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8B</td><td class="tabledata" >0.3558</td><td class="tabledata" >0.7110</td><td class="tabledata" >0.1695</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.4804 (2)</td><td class="tabledata" >0.73000 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0131 (3)</td><td class="tabledata" >0.0539 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" >0.5580</td><td class="tabledata" >0.7249</td><td class="tabledata" >0.0468</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" >0.4929</td><td class="tabledata" >0.7264</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1384</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.5238 (2)</td><td class="tabledata" >0.79809 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0124 (3)</td><td class="tabledata" >0.0459 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.6378 (2)</td><td class="tabledata" >0.79332 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0955 (3)</td><td class="tabledata" >0.0507 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11</td><td class="tabledata" >0.6630</td><td class="tabledata" >0.7690</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1311</td><td class="tabledata" >0.061*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.4878 (2)</td><td class="tabledata" >0.83474 (6)</td><td class="tabledata" >0.0389 (3)</td><td class="tabledata" >0.0493 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12</td><td class="tabledata" >0.4117</td><td class="tabledata" >0.8383</td><td class="tabledata" >0.0935</td><td class="tabledata" >0.059*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.7136 (2)</td><td class="tabledata" >0.82491 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1252 (3)</td><td class="tabledata" >0.0534 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13</td><td class="tabledata" >0.7894</td><td class="tabledata" >0.8214</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1808</td><td class="tabledata" >0.064*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.5645 (2)</td><td class="tabledata" >0.86604 (6)</td><td class="tabledata" >0.0094 (3)</td><td class="tabledata" >0.0512 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14</td><td class="tabledata" >0.5393</td><td class="tabledata" >0.8903</td><td class="tabledata" >0.0455</td><td class="tabledata" >0.061*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.6788 (2)</td><td class="tabledata" >0.86171 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0736 (3)</td><td class="tabledata" >0.0487 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.3792 (2)</td><td class="tabledata" >0.48636 (6)</td><td class="tabledata" >0.3322 (3)</td><td class="tabledata" >0.0763 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.75855 (17)</td><td class="tabledata" >0.89324 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0993 (3)</td><td class="tabledata" >0.0694 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" >0.8298</td><td class="tabledata" >0.8898</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1474</td><td class="tabledata" >0.083*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2B</td><td class="tabledata" >0.7361</td><td class="tabledata" >0.9159</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0669</td><td class="tabledata" >0.083*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.29183 (19)</td><td class="tabledata" >0.47143 (5)</td><td class="tabledata" >0.4107 (3)</td><td class="tabledata" >0.1127 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.4737 (2)</td><td class="tabledata" >0.46834 (5)</td><td class="tabledata" >0.3007 (4)</td><td class="tabledata" >0.1200 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.32733 (13)</td><td class="tabledata" >0.63919 (4)</td><td class="tabledata" >0.1305 (2)</td><td class="tabledata" >0.0590 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.44110 (13)</td><td class="tabledata" >0.76862 (4)</td><td class="tabledata" >0.0214 (2)</td><td class="tabledata" >0.0570 (4)</td><td class="tabledata" ></td></tr></table>
    276. 

  276. </div>
    277. 

  277. <!-- endtablewrapcoordsdiv -->
    278. 

  278. <div class="tablewrapadps">
    279. 

  279. <a name="atomicdisplacement1"></a> <span class="heading3">Atomic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>U</i><sup>11</sup></td><td class="tabledata" ><i>U</i><sup>22</sup></td><td class="tabledata" ><i>U</i><sup>33</sup></td><td class="tabledata" ><i>U</i><sup>12</sup></td><td class="tabledata" ><i>U</i><sup>13</sup></td><td class="tabledata" ><i>U</i><sup>23</sup></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.0549 (15)</td><td class="tabledata" >0.0357 (14)</td><td class="tabledata" >0.0687 (15)</td><td class="tabledata" >0.0006 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (12)</td><td class="tabledata" >0.0067 (11)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0491 (15)</td><td class="tabledata" >0.0477 (15)</td><td class="tabledata" >0.0793 (17)</td><td class="tabledata" >0.0004 (12)</td><td class="tabledata" >0.0011 (12)</td><td class="tabledata" >0.0025 (12)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0561 (16)</td><td class="tabledata" >0.0499 (15)</td><td class="tabledata" >0.0664 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0045 (12)</td><td class="tabledata" >0.0055 (12)</td><td class="tabledata" >0.0072 (12)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0490 (14)</td><td class="tabledata" >0.0455 (14)</td><td class="tabledata" >0.0640 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0046 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0003 (11)</td><td class="tabledata" >0.0053 (11)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0505 (15)</td><td class="tabledata" >0.0487 (15)</td><td class="tabledata" >0.0677 (15)</td><td class="tabledata" >0.0011 (12)</td><td class="tabledata" >0.0070 (12)</td><td class="tabledata" >0.0050 (12)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0545 (14)</td><td class="tabledata" >0.0361 (13)</td><td class="tabledata" >0.0496 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0073 (11)</td><td class="tabledata" >0.0021 (10)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0594 (15)</td><td class="tabledata" >0.0428 (14)</td><td class="tabledata" >0.0598 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0065 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0049 (12)</td><td class="tabledata" >0.0052 (10)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0602 (15)</td><td class="tabledata" >0.0445 (14)</td><td class="tabledata" >0.0684 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0038 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0088 (12)</td><td class="tabledata" >0.0069 (11)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0666 (16)</td><td class="tabledata" >0.0383 (13)</td><td class="tabledata" >0.0566 (14)</td><td class="tabledata" >0.0025 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0009 (11)</td><td class="tabledata" >0.0040 (10)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0493 (14)</td><td class="tabledata" >0.0380 (13)</td><td class="tabledata" >0.0504 (12)</td><td class="tabledata" >0.0008 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0028 (10)</td><td class="tabledata" >0.0031 (10)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0524 (14)</td><td class="tabledata" >0.0404 (13)</td><td class="tabledata" >0.0594 (14)</td><td class="tabledata" >0.0082 (11)</td><td class="tabledata" >0.0000 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0023 (10)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0513 (14)</td><td class="tabledata" >0.0453 (14)</td><td class="tabledata" >0.0514 (13)</td><td class="tabledata" >0.0054 (11)</td><td class="tabledata" >0.0031 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0005 (10)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0493 (14)</td><td class="tabledata" >0.0524 (15)</td><td class="tabledata" >0.0584 (14)</td><td class="tabledata" >0.0026 (11)</td><td class="tabledata" >0.0019 (11)</td><td class="tabledata" >0.0001 (11)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0615 (15)</td><td class="tabledata" >0.0391 (13)</td><td class="tabledata" >0.0530 (14)</td><td class="tabledata" >0.0025 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0022 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0065 (10)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.0500 (14)</td><td class="tabledata" >0.0465 (14)</td><td class="tabledata" >0.0495 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0027 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0038 (11)</td><td class="tabledata" >0.0005 (10)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.0723 (17)</td><td class="tabledata" >0.0485 (15)</td><td class="tabledata" >0.1081 (18)</td><td class="tabledata" >0.0008 (12)</td><td class="tabledata" >0.0043 (14)</td><td class="tabledata" >0.0138 (12)</td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.0672 (13)</td><td class="tabledata" >0.0544 (13)</td><td class="tabledata" >0.0867 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0160 (11)</td><td class="tabledata" >0.0080 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0116 (11)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0956 (16)</td><td class="tabledata" >0.0661 (13)</td><td class="tabledata" >0.176 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0062 (11)</td><td class="tabledata" >0.0244 (15)</td><td class="tabledata" >0.0501 (13)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.0921 (15)</td><td class="tabledata" >0.0634 (14)</td><td class="tabledata" >0.205 (3)</td><td class="tabledata" >0.0244 (12)</td><td class="tabledata" >0.0344 (16)</td><td class="tabledata" >0.0389 (14)</td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.0557 (9)</td><td class="tabledata" >0.0410 (9)</td><td class="tabledata" >0.0805 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0021 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0004 (8)</td><td class="tabledata" >0.0110 (8)</td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.0583 (10)</td><td class="tabledata" >0.0381 (9)</td><td class="tabledata" >0.0745 (11)</td><td class="tabledata" >0.0006 (8)</td><td class="tabledata" >0.0061 (8)</td><td class="tabledata" >0.0040 (7)</td></tr></table>
    280. 

  280. </div>
    281. 

  281. <!-- endtablewrapadpsdiv -->
    282. 

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

  283. <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">
    284. 

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    285. 

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    286. 

  286. <col width="20%"></col>
    287. 

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    288. 

  288. <col width="20%"></col>
    289. 

  289. </colgroup>
    290. 

  290. <tr><td width="30%" class="tabledata" >C1&#8212;C3</td><td width="20%" class="tabledata" >1.377&#160;(3)</td><td width="30%" class="tabledata" >C9&#8212;O4</td><td width="20%" class="tabledata" >1.433&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2</td><td width="20%" class="tabledata" >1.383&#160;(3)</td><td width="30%" class="tabledata" >C9&#8212;H9A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;N1</td><td width="20%" class="tabledata" >1.453&#160;(3)</td><td width="30%" class="tabledata" >C9&#8212;H9B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C4</td><td width="20%" class="tabledata" >1.388&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;O4</td><td width="20%" class="tabledata" >1.385&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;H2</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C10&#8212;C12</td><td width="20%" class="tabledata" >1.389&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C5</td><td width="20%" class="tabledata" >1.372&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;C11</td><td width="20%" class="tabledata" >1.393&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;H3</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C11&#8212;C13</td><td width="20%" class="tabledata" >1.390&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C6</td><td width="20%" class="tabledata" >1.390&#160;(3)</td><td width="30%" class="tabledata" >C11&#8212;H11</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C12&#8212;C14</td><td width="20%" class="tabledata" >1.387&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6</td><td width="20%" class="tabledata" >1.394&#160;(3)</td><td width="30%" class="tabledata" >C12&#8212;H12</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;H5</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C13&#8212;C15</td><td width="20%" class="tabledata" >1.391&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;O3</td><td width="20%" class="tabledata" >1.361&#160;(3)</td><td width="30%" class="tabledata" >C13&#8212;H13</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;O3</td><td width="20%" class="tabledata" >1.440&#160;(2)</td><td width="30%" class="tabledata" >C14&#8212;C15</td><td width="20%" class="tabledata" >1.394&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8</td><td width="20%" class="tabledata" >1.513&#160;(3)</td><td width="30%" class="tabledata" >C14&#8212;H14</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;H7A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C15&#8212;N2</td><td width="20%" class="tabledata" >1.409&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;H7B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >N1&#8212;O2</td><td width="20%" class="tabledata" >1.221&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9</td><td width="20%" class="tabledata" >1.506&#160;(3)</td><td width="30%" class="tabledata" >N1&#8212;O1</td><td width="20%" class="tabledata" >1.232&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;H8A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >N2&#8212;H2A</td><td width="20%" class="tabledata" >0.8600</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;H8B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >N2&#8212;H2B</td><td width="20%" class="tabledata" >0.8600</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" >C3&#8212;C1&#8212;C2</td><td width="20%" class="tabledata" >121.3&#160;(2)</td><td width="30%" class="tabledata" >O4&#8212;C9&#8212;H9A</td><td width="20%" class="tabledata" >110.1</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C1&#8212;N1</td><td width="20%" class="tabledata" >118.6&#160;(2)</td><td width="30%" class="tabledata" >C8&#8212;C9&#8212;H9A</td><td width="20%" class="tabledata" >110.1</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;N1</td><td width="20%" class="tabledata" >120.1&#160;(2)</td><td width="30%" class="tabledata" >O4&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >110.1</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;C4</td><td width="20%" class="tabledata" >119.5&#160;(2)</td><td width="30%" class="tabledata" >C8&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >110.1</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;H2</td><td width="20%" class="tabledata" >120.2</td><td width="30%" class="tabledata" >H9A&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >108.4</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C2&#8212;H2</td><td width="20%" class="tabledata" >120.2</td><td width="30%" class="tabledata" >O4&#8212;C10&#8212;C12</td><td width="20%" class="tabledata" >116.53&#160;(19)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C3&#8212;C1</td><td width="20%" class="tabledata" >119.3&#160;(2)</td><td width="30%" class="tabledata" >O4&#8212;C10&#8212;C11</td><td width="20%" class="tabledata" >124.51&#160;(19)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C3&#8212;H3</td><td width="20%" class="tabledata" >120.4</td><td width="30%" class="tabledata" >C12&#8212;C10&#8212;C11</td><td width="20%" class="tabledata" >119.0&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C3&#8212;H3</td><td width="20%" class="tabledata" >120.4</td><td width="30%" class="tabledata" >C13&#8212;C11&#8212;C10</td><td width="20%" class="tabledata" >120.0&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C4&#8212;C6</td><td width="20%" class="tabledata" >119.6&#160;(2)</td><td width="30%" class="tabledata" >C13&#8212;C11&#8212;H11</td><td width="20%" class="tabledata" >120.0</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C4&#8212;H4</td><td width="20%" class="tabledata" >120.2</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;H11</td><td width="20%" class="tabledata" >120.0</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C4&#8212;H4</td><td width="20%" class="tabledata" >120.2</td><td width="30%" class="tabledata" >C14&#8212;C12&#8212;C10</td><td width="20%" class="tabledata" >120.5&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C5&#8212;C6</td><td width="20%" class="tabledata" >120.6&#160;(2)</td><td width="30%" class="tabledata" >C14&#8212;C12&#8212;H12</td><td width="20%" class="tabledata" >119.7</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C5&#8212;H5</td><td width="20%" class="tabledata" >119.7</td><td width="30%" class="tabledata" >C10&#8212;C12&#8212;H12</td><td width="20%" class="tabledata" >119.7</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C5&#8212;H5</td><td width="20%" class="tabledata" >119.7</td><td width="30%" class="tabledata" >C11&#8212;C13&#8212;C15</td><td width="20%" class="tabledata" >121.5&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >O3&#8212;C6&#8212;C4</td><td width="20%" class="tabledata" >124.99&#160;(19)</td><td width="30%" class="tabledata" >C11&#8212;C13&#8212;H13</td><td width="20%" class="tabledata" >119.3</td></tr><tr><td width="30%" class="tabledata" >O3&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >115.26&#160;(19)</td><td width="30%" class="tabledata" >C15&#8212;C13&#8212;H13</td><td width="20%" class="tabledata" >119.3</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >119.8&#160;(2)</td><td width="30%" class="tabledata" >C12&#8212;C14&#8212;C15</td><td width="20%" class="tabledata" >121.17&#160;(19)</td></tr><tr><td width="30%" class="tabledata" >O3&#8212;C7&#8212;C8</td><td width="20%" class="tabledata" >106.95&#160;(18)</td><td width="30%" class="tabledata" >C12&#8212;C14&#8212;H14<…
    291.