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  33. <h1 class="suptitle">supplementary materials</h1>
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  34. 

  35. <br/>
    36. 

  36. <div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./at2501.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2501sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2501sup1&amp;Qmime=cif">
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  37. <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./at2501Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./at2501sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./at2501checkcif.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=(butylimidazo%20and%20benzothieno%20and%20pyrimidine)%20or%20dione&amp;from=at2501">
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  38. <img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0"/></a> <a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0"/></a></div>
    39. 

  39. 

  40. <p class="scheme"><img src="./at2501contents.gif" alt="at2501 scheme"/></p>
    41. 

  41. 

  42. <div class="bibline">
    43. 

  43. <p><i>Acta Cryst.</i> (2008). E<b>64</b>,
    44. 

  44. o10    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536807061521">doi:10.1107/S1600536807061521</a>
    45. 

  45. ]</p>
    46. 

  46. </div>
    47. 

  47. 

  48. <h3>3-Benzyl-1-butylimidazo[1,2-<span class="it"><i>a</i></span>]benzothieno[3,2-<span class="it"><i>d</i></span>]pyrimidine-2,5(1<span class="it"><i>H</i></span>,3<span class="it"><i>H</i></span>)-dione</h3>
    49. 

  49. 

  50. <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Cao,%20M.-H.">
    51. 

  51. M.-H. Cao</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhu,%20J.">
    52. 

  52. J. Zhu</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Ni,%20D.-J.">
    53. 

  53. D.-J. Ni</a></h3>
    54. 

  54. 

  55. <div class="abstract"><a id="abstract" name="abstract"/> 
    56. 

  56. 

  57. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    58. 

  58. </div>
    59. 

  59. 

  60. <!-- endheading2div -->
    61. 

  61. <p>In the crystal structure of the title compound, C<span class="inf"><sub>23</sub></span>H<span class="inf"><sub>21</sub></span>N<span class="inf"><sub>3</sub></span>O<span class="inf"><sub>2</sub></span>S, all ring atoms of the
    62. 

  62. imidazo[1,2-<span class="it"><i>a</i></span>]benzothieno[3,2-<span class="it"><i>d</i></span>]pyrimidine system are essentially
    63. 

  63. coplanar and the phenyl ring is twisted with respect to it
    64. 

  64. [dihedral angle = 72.60 (9)°]. The crystal packing is
    65. 

  65. mainly governed by C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/><img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif"/> hydrogen bonds and
    66. 

  66. intermolecular <img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif"/>-<img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif"/> interactions, with
    67. 

  67. interplanar distances of 3.54 (1) and
    68. 

  68. 3.56 (1) Å, and with distances between adjacent ring
    69. 

  69. centroids of 3.72 (1) and 3.80 (1) Å. The three
    70. 

  70. terminal C atoms of the butyl group are disordered over two
    71. 

  71. positions; the site occupancy factors are <span class="it"><i>ca</i></span> 0.6 and 0.4.</p>
    72. 

  72. </div>
    73. 

  73. 

  74. <!-- endabstractdiv -->
    75. 

  75. <div class="contentslist">
    76. 

  76. <ul>
    77. 

  77. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    78. 

  78. 

  79. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    80. 

  80. 

  81. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    82. 

  82. 

  83. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    84. 

  84. 

  85. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    86. 

  86. 

  87. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    88. 

  88. 

  89. <li><a title="(I)" href="#chemicalname1">3-Benzyl-1-butylimidazo[1,2-<i>a</i>]benzothieno[3,2-<i>
    90. 

  90. d</i>]pyrimidine- 2,5(1<i>H</i>,3<i>H</i>)-dione</a> 
    91. 

  91. 

  92. <ul>
    93. 

  93. <li><a title="Crystal data" href="#crystaldata1">Crystal
    94. 

  94. data</a></li>
    95. 

  95. 

  96. <li><a title="Data collection" href="#datacollection1">Data
    97. 

  97. collection</a></li>
    98. 

  98. 

  99. <li><a title="Refinement data" href="#refinementdata1">Refinement
    100. 

  100. data</a></li>
    101. 

  101. 

  102. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    103. 

  103. 

  104. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
    105. 

  105. coordinates</a></li>
    106. 

  106. 

  107. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    108. 

  108. 

  109. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    110. 

  110. 

  111. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    112. 

  112. 

  113. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    114. 

  114. </ul>
    115. 

  115. </li>
    116. 

  116. 

  117. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    118. 

  118. 

  119. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    120. 

  120. </ul>
    121. 

  121. </div>
    122. 

  122. 

  123. <!-- endcontentslistdiv -->
    124. 

  124. <div class="comment"><a id="comment" name="comment"/> 
    125. 

  125. 

  126. <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    127. 

  127. </div>
    128. 

  128. 

  129. <!-- endheading2div -->
    130. 

  130. <p>In the field of bioactive molecules, thienopyrimidine have
    131. 

  131. received a great deal of attention (Walter, 1999<i>a</i>,b).
    132. 

  132. Recently, There have being focused on the synthesis of the fused
    133. 

  133. heterocycle systems containing thienopyrimidine <i>via</i>
    134. 

  134. aza-Wittig reaction at room temperature(Ding <i>et al.</i>, 2004).
    135. 

  135. Herein, we present X-ray crystallographic analysis of the compound
    136. 

  136. (I) in this paper, (Fig. 1), which may be used as a new precursor
    137. 

  137. for obtaining bioactive molecules.</p>
    138. 

  138. 

  139. <p>In the molecule, the bond lengths and angles are unexceptional
    140. 

  140. (Cao <i>et al.</i>, 2006; Xu <i>et al.</i>, 2005). The four fused
    141. 

  141. rings are close to coplanarity, with maximum deviations
    142. 

  142. 0.060 (2)Å and -0.033 (3)Å for O3 and C11,
    143. 

  143. respectively, which forms a dihedral angle of 72.60 (9)°
    144. 

  144. with the adjacent C18-C23 phenyl ring.</p>
    145. 

  145. 

  146. <p>Intermolecular C-H···<span style="font-family:Times">?</span> hydrogen bonds (Table 2)
    147. 

  147. seem to be effective in stabilizing the crystal structure. Further
    148. 

  148. stability the crystal structure is provided by offset <span style="font-family:Times">?</span>-<span style="font-family:Times">?</span> stacking interactions
    149. 

  149. (Janiak, 2000) involving the thiophene (A), the imidazoe (B) and
    150. 

  150. the C1-C6 benzene (C) rings. The A:<i>C</i> interplanar distance is
    151. 

  151. 3.54 (1) Å with distances between adjacent ring centroids
    152. 

  152. of 3.72 (1)Å (symmetry code relating the adjacent rings:
    153. 

  153. 1 - <i>x</i>, 2 - <i>y</i>, -<i>z</i>). A further interaction
    154. 

  154. occurs between B adjacent C rings (symmetry code: 1 - <i>x</i>, 1 -
    155. 

  155. <i>y</i>, -<i>z</i>), with an interplanar distance of
    156. 

  156. 3.56 (1)Å and a centroid-to-centroid distance of
    157. 

  157. 3.80 (1)Å (Fig. 2).</p>
    158. 

  158. </div>
    159. 

  159. 

  160. <!-- endcommentdiv -->
    161. 

  161. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
    162. 

  162. 

  163. <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    164. 

  164. </div>
    165. 

  165. 

  166. <!-- endheading2div -->
    167. 

  167. <p>Related preparation and biological activity is described by
    168. 

  168. Walter (1999<i>a</i>,<i>b</i>). For related literature, see: Ding
    169. 

  169. <i>et al.</i> (2004); Janiak (2000). For the crystal structures of
    170. 

  170. other fused pyrimidinone derivatives, see: Cao <i>et al.</i>
    171. 

  171. (2006); Xu <i>et al.</i> (2005).</p>
    172. 

  172. </div>
    173. 

  173. 

  174. <!-- endrelatedliteraturediv -->
    175. 

  175. <div class="experimental"><a id="experimental" name="experimental"/> 
    176. 

  176. 

  177. <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    178. 

  178. </div>
    179. 

  179. 

  180. <!-- endheading2div -->
    181. 

  181. <p>To a solution of the ethyl
    182. 

  182. 3-((butylimino)methyleneamino)benzothiophene-2-carboxylate (3 mmol)
    183. 

  183. in dichloromethane (5 ml) was added ethyl
    184. 

  184. 2-amino-3-phenylpropanoate (3 mmol). After stirring the reaction
    185. 

  185. mixture for 2 h, the solvent was removed and anhydrous ethanol (10
    186. 

  186. ml) with several drops of EtONa in EtOH was added. The mixture was
    187. 

  187. stirred for 5 h at room temperature. The solution was concentrated
    188. 

  188. under reduced pressure and the residue was recrystallized from
    189. 

  189. ethanol to give the title compound in a yield of 86%. Crystals
    190. 

  190. suitable for single-crystal X-ray diffraction were obtained by
    191. 

  191. recrystallization from a mixed solvent of ethanol and
    192. 

  192. dichloromethane (1:3 <i>v</i>/<i>v</i>) at room temperature.</p>
    193. 

  193. </div>
    194. 

  194. 

  195. <!-- endexperimentaldiv -->
    196. 

  196. <div class="refinement"><a id="refinement" name="refinement"/> 
    197. 

  197. 

  198. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    199. 

  199. </div>
    200. 

  200. 

  201. <!-- endheading2div -->
    202. 

  202. <p>All H-atoms were positioned geometrically and refined using a
    203. 

  203. riding model with C-H = 0.93 Å,
    204. 

  204. <i>U</i><sub>iso</sub>=1.2<i>U</i><sub>eq</sub> (C) for
    205. 

  205. C<i>sp</i><sup>2</sup>, C-H = 0.97 Å, <i>U</i><sub>iso</sub> =
    206. 

  206. 1.2<i>U</i><sub>eq</sub> (C) for CH<sub>2</sub>, C-H = 0.96 Å,
    207. 

  207. <i>U</i><sub>iso</sub> = 1.5<i>U</i><sub>eq</sub> (C) for
    208. 

  208. CH<sub>3</sub>. C14, C15, C16 and attached hydrogen atoms are
    209. 

  209. disordered over two sites, with refined occupancies of
    210. 

  210. 0.387 (9) and 0.613 (9).</p>
    211. 

  211. </div>
    212. 

  212. 

  213. <!-- endrefinementdiv -->
    214. 

  214. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
    215. 

  215. 

  216. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    217. 

  217. </div>
    218. 

  218. 

  219. <!-- endheading2div -->
    220. 

  220. <p>Data collection: <i>SMART</i> (Bruker, 2001); cell refinement:
    221. 

  221. <i>SAINT-Plus</i> (Bruker, 2001); data reduction:
    222. 

  222. <i>SAINT-Plus</i>; program(s) used to solve structure:
    223. 

  223. <i>SHELXS97</i> (Sheldrick, 1997); program(s) used to refine
    224. 

  224. structure: <i>SHELXL97</i> (Sheldrick, 1997); molecular graphics:
    225. 

  225. <i>PLATON</i> (Spek, 2003); software used to prepare material for
    226. 

  226. publication: <i>SHELXTL</i> (Sheldrick, 2001).</p>
    227. 

  227. </div>
    228. 

  228. 

  229. <!-- endcomputingdetailsdiv -->
    230. 

  230. <div class="schemes"><a href="./at2501scheme1.gif"/></div>
    231. 

  231. 

  232. <!-- endschemesdiv -->
    233. 

  233. <div class="figures"><a id="figures" name="figures"/> 
    234. 

  234. 

  235. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    236. 

  236. </div>
    237. 

  237. 

  238. <!-- endheading2div -->
    239. 

  239. <table style="table-layout:fixed" width="100%" class="nodecs">
    240. 

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

  241. <col width="110"/>
    242. 

  242. <col/></colgroup>
    243. 

  243. 

  244. <tr>
    245. 

  245. <td class="nodecs" align="center" width="110"><a href="./at2501fig1.html"><img width="100" src="./at2501fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    246. 

  246. <td class="nodecs" valign="middle">Fig. 1. The molecular structure
    247. 

  247. of the title compound, showing the atom-labeling scheme.
    248. 

  248. Displacement ellipsoids are drawn at the 50% probability level.
    249. 

  249. Only the major disorder component is shown. </td>
    250. 

  250. </tr>
    251. 

  251. 

  252. <tr>
    253. 

  253. <td class="nodecs" align="center" width="110"><a href="./at2501fig2.html"><img width="100" src="./at2501fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
    254. 

  254. <td class="nodecs" valign="middle">Fig. 2. The packing of the title
    255. 

  255. compound. </td>
    256. 

  256. </tr>
    257. 

  257. </table>
    258. 

  258. </div>
    259. 

  259. 

  260. <!-- endfiguresdiv -->
    261. 

  261. <div class="datablock1">
    262. 

  262. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>3-Benzyl-1-butylimidazo[1,2-<i>a</i>]benzothieno[3,2-<i>
    263. 

  263. d</i>]pyrimidine- 2,5(1<i>H</i>,3<i>H</i>)-dione <span class="toplink"><a class="buttons" href="#top">top</a></span>
    264. 

  264. <!-- endtoplinkspan -->
    265. 

  265. </div>
    266. 

  266. 

  267. <!-- endheading2div -->
    268. 

  268. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    269. 

  269. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    270. 

  270. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    271. 

  271. <colgroup span="2">
    272. 

  272. <col width="50%"/>
    273. 

  273. <col width="50%"/></colgroup>
    274. 

  274. 

  275. <tr>
    276. 

  276. <td width="50%" class="tabledata">
    277. 

  277. C<sub>23</sub>H<sub>21</sub>N<sub>3</sub>O<sub>2</sub>S</td>
    278. 

  278. <td width="50%" class="tabledata"><i>F</i><sub>000</sub> = 848</td>
    279. 

  279. </tr>
    280. 

  280. 

  281. <tr>
    282. 

  282. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    283. 

  283. 403.49</td>
    284. 

  284. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.324 Mg
    285. 

  285. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    286. 

  286. </tr>
    287. 

  287. 

  288. <tr>
    289. 

  289. <td width="50%" class="tabledata">Monoclinic,
    290. 

  290. <i>P</i>2<sub>1</sub>/<i>n</i></td>
    291. 

  291. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
    292. 

  292. <span style="font-family:Times">?</span> = 0.71073 Å</td>
    293. 

  293. </tr>
    294. 

  294. 

  295. <tr>
    296. 

  296. <td width="50%" class="tabledata">Hall symbol: -P 2yn</td>
    297. 

  297. <td width="50%" class="tabledata">Cell parameters from 3589
    298. 

  298. reflections</td>
    299. 

  299. </tr>
    300. 

  300. 

  301. <tr>
    302. 

  302. <td width="50%" class="tabledata"><i>a</i> = 13.1732 (16)
    303. 

  303. Å</td>
    304. 

  304. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2.3-23.5º</td>
    305. 

  305. </tr>
    306. 

  306. 

  307. <tr>
    308. 

  308. <td width="50%" class="tabledata"><i>b</i> = 8.4957 (11)
    309. 

  309. Å</td>
    310. 

  310. <td width="50%" class="tabledata">µ = 0.18 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    311. 

  311. </tr>
    312. 

  312. 

  313. <tr>
    314. 

  314. <td width="50%" class="tabledata"><i>c</i> = 18.584 (2) Å</td>
    315. 

  315. <td width="50%" class="tabledata"><i>T</i> = 298 (2) K</td>
    316. 

  316. </tr>
    317. 

  317. 

  318. <tr>
    319. 

  319. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 103.345 (2)º</td>
    320. 

  320. <td width="50%" class="tabledata">Prism, colourless</td>
    321. 

  321. </tr>
    322. 

  322. 

  323. <tr>
    324. 

  324. <td width="50%" class="tabledata"><i>V</i> = 2023.7 (4)
    325. 

  325. Å<sup>3</sup></td>
    326. 

  326. <td width="50%" class="tabledata">0.26 × 0.16 × 0.10
    327. 

  327. mm</td>
    328. 

  328. </tr>
    329. 

  329. 

  330. <tr>
    331. 

  331. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
    332. 

  332. <td width="50%" class="tabledata"/>
    333. 

  333. </tr>
    334. 

  334. </table>
    335. 

  335. 

  336. <!-- endtabledatatable -->
    337. 

  337. </div>
    338. 

  338. 

  339. <!-- endtablewrapcrystaldatalongdiv -->
    340. 

  340. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    341. 

  341. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    342. 

  342. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    343. 

  343. <colgroup span="2">
    344. 

  344. <col width="50%"/>
    345. 

  345. <col width="50%"/></colgroup>
    346. 

  346. 

  347. <tr>
    348. 

  348. <td width="50%" class="tabledata">Bruker SMART 4K CCD
    349. 

  349. area0detector<br/>
    350. 

  350. diffractometer</td>
    351. 

  351. <td width="50%" class="tabledata">3958 independent reflections</td>
    352. 

  352. </tr>
    353. 

  353. 

  354. <tr>
    355. 

  355. <td width="50%" class="tabledata">Radiation source: fine-focus
    356. 

  356. sealed tube</td>
    357. 

  357. <td width="50%" class="tabledata">2896 reflections with <i>I</i>
    358. 

  358. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    359. 

  359. </tr>
    360. 

  360. 

  361. <tr>
    362. 

  362. <td width="50%" class="tabledata">Monochromator: graphite</td>
    363. 

  363. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    364. 

  364. 0.129</td>
    365. 

  365. </tr>
    366. 

  366. 

  367. <tr>
    368. 

  368. <td width="50%" class="tabledata"><i>T</i> = 298(2) K</td>
    369. 

  369. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
    370. 

  370. 26.0º</td>
    371. 

  371. </tr>
    372. 

  372. 

  373. <tr>
    374. 

  374. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
    375. 

  375. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
    376. 

  376. 1.7º</td>
    377. 

  377. </tr>
    378. 

  378. 

  379. <tr>
    380. 

  380. <td width="50%" class="tabledata">Absorption correction:
    381. 

  381. multi-scan<br/>
    382. 

  382. (SADABS; Sheldrick, 2003)</td>
    383. 

  383. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>16?16</td>
    384. 

  384. </tr>
    385. 

  385. 

  386. <tr>
    387. 

  387. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.954,
    388. 

  388. <i>T</i><sub>max</sub> = 0.982</td>
    389. 

  389. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>10?10</td>
    390. 

  390. </tr>
    391. 

  391. 

  392. <tr>
    393. 

  393. <td width="50%" class="tabledata">15534 measured reflections</td>
    394. 

  394. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>22?22</td>
    395. 

  395. </tr>
    396. 

  396. </table>
    397. 

  397. 

  398. <!-- endtabledatatable -->
    399. 

  399. </div>
    400. 

  400. 

  401. <!-- endtablewrapdatacollectionlongdiv -->
    402. 

  402. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    403. 

  403. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    404. 

  404. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    405. 

  405. <colgroup span="2">
    406. 

  406. <col width="50%"/>
    407. 

  407. <col width="50%"/></colgroup>
    408. 

  408. 

  409. <tr>
    410. 

  410. <td width="50%" class="tabledata">Refinement on
    411. 

  411. <i>F</i><sup>2</sup></td>
    412. 

  412. <td width="50%" class="tabledata">Secondary atom site location:
    413. 

  413. difference Fourier map</td>
    414. 

  414. </tr>
    415. 

  415. 

  416. <tr>
    417. 

  417. <td width="50%" class="tabledata">Least-squares matrix: full</td>
    418. 

  418. <td width="50%" class="tabledata">Hydrogen site location: inferred
    419. 

  419. from neighbouring sites</td>
    420. 

  420. </tr>
    421. 

  421. 

  422. <tr>
    423. 

  423. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    424. 

  424. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    425. 

  425. 0.059</td>
    426. 

  426. <td width="50%" class="tabledata">H-atom parameters
    427. 

  427. constrained</td>
    428. 

  428. </tr>
    429. 

  429. 

  430. <tr>
    431. 

  431. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    432. 

  432. 0.170</td>
    433. 

  433. <td width="50%" class="tabledata">  <i>w</i> = 1/[<span style="font-family:Times">?</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>
    434. 

  434. 2</sup>) + (0.0962<i>P</i>)<sup>2</sup>]<br/>
    435. 

  435. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
    436. 

  436. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
    437. 

  437. </tr>
    438. 

  438. 

  439. <tr>
    440. 

  440. <td width="50%" class="tabledata"><i>S</i> = 1.00</td>
    441. 

  441. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
    442. 

  442. 0.001</td>
    443. 

  443. </tr>
    444. 

  444. 

  445. <tr>
    446. 

  446. <td width="50%" class="tabledata">3958 reflections</td>
    447. 

  447. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.26 e
    448. 

  448. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    449. 

  449. </tr>
    450. 

  450. 

  451. <tr>
    452. 

  452. <td width="50%" class="tabledata">292 parameters</td>
    453. 

  453. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.32 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    454. 

  454. </tr>
    455. 

  455. 

  456. <tr>
    457. 

  457. <td width="50%" class="tabledata">22 restraints</td>
    458. 

  458. <td width="50%" class="tabledata">Extinction correction: none</td>
    459. 

  459. </tr>
    460. 

  460. 

  461. <tr>
    462. 

  462. <td width="50%" class="tabledata">Primary atom site location:
    463. 

  463. structure-invariant direct methods</td>
    464. 

  464. <td width="50%" class="tabledata"/>
    465. 

  465. </tr>
    466. 

  466. </table>
    467. 

  467. 

  468. <!-- endtabledatatable -->
    469. 

  469. </div>
    470. 

  470. 

  471. <!-- endtablewraprefinementdatalongdiv -->
    472. 

  472. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    473. 

  473. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    474. 

  474. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    475. 

  475. <colgroup span="2">
    476. 

  476. <col width="50%"/>
    477. 

  477. <col width="50%"/></colgroup>
    478. 

  478. 

  479. <tr>
    480. 

  480. <td width="50%" class="tabledata">
    481. 

  481. C<sub>23</sub>H<sub>21</sub>N<sub>3</sub>O<sub>2</sub>S</td>
    482. 

  482. <td width="50%" class="tabledata"><i>V</i> = 2023.7 (4)
    483. 

  483. Å<sup>3</sup></td>
    484. 

  484. </tr>
    485. 

  485. 

  486. <tr>
    487. 

  487. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    488. 

  488. 403.49</td>
    489. 

  489. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
    490. 

  490. </tr>
    491. 

  491. 

  492. <tr>
    493. 

  493. <td width="50%" class="tabledata">Monoclinic,
    494. 

  494. <i>P</i>2<sub>1</sub>/<i>n</i></td>
    495. 

  495. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
    496. 

  496. </tr>
    497. 

  497. 

  498. <tr>
    499. 

  499. <td width="50%" class="tabledata"><i>a</i> = 13.1732 (16)
    500. 

  500. Å</td>
    501. 

  501. <td width="50%" class="tabledata">µ = 0.18 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    502. 

  502. </tr>
    503. 

  503. 

  504. <tr>
    505. 

  505. <td width="50%" class="tabledata"><i>b</i> = 8.4957 (11)
    506. 

  506. Å</td>
    507. 

  507. <td width="50%" class="tabledata"><i>T</i> = 298 (2) K</td>
    508. 

  508. </tr>
    509. 

  509. 

  510. <tr>
    511. 

  511. <td width="50%" class="tabledata"><i>c</i> = 18.584 (2) Å</td>
    512. 

  512. <td width="50%" class="tabledata">0.26 × 0.16 × 0.10
    513. 

  513. mm</td>
    514. 

  514. </tr>
    515. 

  515. 

  516. <tr>
    517. 

  517. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 103.345 (2)º</td>
    518. 

  518. <td width="50%" class="tabledata"/>
    519. 

  519. </tr>
    520. 

  520. </table>
    521. 

  521. 

  522. <!-- endtabledatatable -->
    523. 

  523. </div>
    524. 

  524. 

  525. <!-- endtablewrapcrystaldatashortdiv -->
    526. 

  526. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    527. 

  527. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    528. 

  528. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    529. 

  529. <colgroup span="2">
    530. 

  530. <col width="50%"/>
    531. 

  531. <col width="50%"/></colgroup>
    532. 

  532. 

  533. <tr>
    534. 

  534. <td width="50%" class="tabledata">Bruker SMART 4K CCD
    535. 

  535. area0detector<br/>
    536. 

  536. diffractometer</td>
    537. 

  537. <td width="50%" class="tabledata">3958 independent reflections</td>
    538. 

  538. </tr>
    539. 

  539. 

  540. <tr>
    541. 

  541. <td width="50%" class="tabledata">Absorption correction:
    542. 

  542. multi-scan<br/>
    543. 

  543. (SADABS; Sheldrick, 2003)</td>
    544. 

  544. <td width="50%" class="tabledata">2896 reflections with <i>I</i>
    545. 

  545. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    546. 

  546. </tr>
    547. 

  547. 

  548. <tr>
    549. 

  549. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.954,
    550. 

  550. <i>T</i><sub>max</sub> = 0.982</td>
    551. 

  551. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    552. 

  552. 0.129</td>
    553. 

  553. </tr>
    554. 

  554. 

  555. <tr>
    556. 

  556. <td width="50%" class="tabledata">15534 measured reflections</td>
    557. 

  557. <td width="50%" class="tabledata"/>
    558. 

  558. </tr>
    559. 

  559. </table>
    560. 

  560. 

  561. <!-- endtabledatatable -->
    562. 

  562. </div>
    563. 

  563. 

  564. <!-- endtablewrapdatacollectionshortdiv -->
    565. 

  565. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    566. 

  566. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    567. 

  567. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    568. 

  568. <colgroup span="2">
    569. 

  569. <col width="50%"/>
    570. 

  570. <col width="50%"/></colgroup>
    571. 

  571. 

  572. <tr>
    573. 

  573. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    574. 

  574. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    575. 

  575. 0.059</td>
    576. 

  576. <td width="50%" class="tabledata">22 restraints</td>
    577. 

  577. </tr>
    578. 

  578. 

  579. <tr>
    580. 

  580. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    581. 

  581. 0.170</td>
    582. 

  582. <td width="50%" class="tabledata">H-atom parameters
    583. 

  583. constrained</td>
    584. 

  584. </tr>
    585. 

  585. 

  586. <tr>
    587. 

  587. <td width="50%" class="tabledata"><i>S</i> = 1.00</td>
    588. 

  588. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.26 e
    589. 

  589. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    590. 

  590. </tr>
    591. 

  591. 

  592. <tr>
    593. 

  593. <td width="50%" class="tabledata">3958 reflections</td>
    594. 

  594. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.32 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    595. 

  595. </tr>
    596. 

  596. 

  597. <tr>
    598. 

  598. <td width="50%" class="tabledata">292 parameters</td>
    599. 

  599. <td width="50%" class="tabledata"/>
    600. 

  600. </tr>
    601. 

  601. </table>
    602. 

  602. 

  603. <!-- endtabledatatable -->
    604. 

  604. </div>
    605. 

  605. 

  606. <!-- endtablewraprefinementdatashortdiv -->
    607. 

  607. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    608. 

  608. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    609. 

  609. <table style="table-layout:fixed" width="100%" class="tabledata">
    610. 

  610. <tr>
    611. 

  611. <td class="tabledata">
    612. 

  612. <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
    613. 

  613. dihedral angle between two l.s. planes) are estimated using the
    614. 

  614. full covariance matrix. The cell e.s.d.'s are taken into
    615. 

  615. account individually in the estimation of e.s.d.'s in
    616. 

  616. distances, angles and torsion angles; correlations between
    617. 

  617. e.s.d.'s in cell parameters are only used when they are defined
    618. 

  618. by crystal symmetry. An approximate (isotropic) treatment of cell
    619. 

  619. e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    620. 

  620. planes.</p>
    621. 

  621. </td>
    622. 

  622. </tr>
    623. 

  623. 

  624. <tr>
    625. 

  625. <td class="tabledata">
    626. 

  626. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
    627. 

  627. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
    628. 

  628. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
    629. 

  629. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
    630. 

  630. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
    631. 

  631. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
    632. 

  632. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
    633. 

  633. not relevant to the choice of reflections for refinement.
    634. 

  634. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
    635. 

  635. about twice as large as those based on <i>F</i>, and <i>R</i>-
    636. 

  636. factors based on ALL data will be even larger.</p>
    637. 

  637. </td>
    638. 

  638. </tr>
    639. 

  639. </table>
    640. 

  640. </div>
    641. 

  641. 

  642. <!-- endspecialdetailsdiv -->
    643. 

  643. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    644. 

  644. equivalent isotropic displacement parameters
    645. 

  645. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    646. 

  646. <!-- endtoplinkspan -->
    647. 

  647. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    648. 

  648. <tr>
    649. 

  649. <td class="tabledata"/>
    650. 

  650. <td class="tabledata"><i>x</i></td>
    651. 

  651. <td class="tabledata"><i>y</i></td>
    652. 

  652. <td class="tabledata"><i>z</i></td>
    653. 

  653. <td class="tabledata">
    654. 

  654. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    655. 

  655. <td class="tabledata">Occ. (&lt;1)</td>
    656. 

  656. </tr>
    657. 

  657. 

  658. <tr>
    659. 

  659. <td class="tabledata">C1</td>
    660. 

  660. <td class="tabledata">0.45304 (17)</td>
    661. 

  661. <td class="tabledata">0.7981 (3)</td>
    662. 

  662. <td class="tabledata">0.00701 (13)</td>
    663. 

  663. <td class="tabledata">0.0455 (6)</td>
    664. 

  664. <td class="tabledata"/>
    665. 

  665. </tr>
    666. 

  666. 

  667. <tr>
    668. 

  668. <td class="tabledata">C2</td>
    669. 

  669. <td class="tabledata">0.40479 (19)</td>
    670. 

  670. <td class="tabledata">0.8227 (3)</td>
    671. 

  671. <td class="tabledata"><span style="font-family:Times">?</span>0.06750 (13)</td>
    672. 

  672. <td class="tabledata">0.0541 (6)</td>
    673. 

  673. <td class="tabledata"/>
    674. 

  674. </tr>
    675. 

  675. 

  676. <tr>
    677. 

  677. <td class="tabledata">H2</td>
    678. 

  678. <td class="tabledata">0.4330</td>
    679. 

  679. <td class="tabledata">0.7798</td>
    680. 

  680. <td class="tabledata"><span style="font-family:Times">?</span>0.1046</td>
    681. 

  681. <td class="tabledata">0.065*</td>
    682. 

  682. <td class="tabledata"/>
    683. 

  683. </tr>
    684. 

  684. 

  685. <tr>
    686. 

  686. <td class="tabledata">C3</td>
    687. 

  687. <td class="tabledata">0.31509 (19)</td>
    688. 

  688. <td class="tabledata">0.9112 (3)</td>
    689. 

  689. <td class="tabledata"><span style="font-family:Times">?</span>0.08510 (14)</td>
    690. 

  690. <td class="tabledata">0.0613 (7)</td>
    691. 

  691. <td class="tabledata"/>
    692. 

  692. </tr>
    693. 

  693. 

  694. <tr>
    695. 

  695. <td class="tabledata">H3</td>
    696. 

  696. <td class="tabledata">0.2828</td>
    697. 

  697. <td class="tabledata">0.9287</td>
    698. 

  698. <td class="tabledata"><span style="font-family:Times">?</span>0.1345</td>
    699. 

  699. <td class="tabledata">0.074*</td>
    700. 

  700. <td class="tabledata"/>
    701. 

  701. </tr>
    702. 

  702. 

  703. <tr>
    704. 

  704. <td class="tabledata">C4</td>
    705. 

  705. <td class="tabledata">0.27219 (19)</td>
    706. 

  706. <td class="tabledata">0.9745 (3)</td>
    707. 

  707. <td class="tabledata"><span style="font-family:Times">?</span>0.03029 (15)</td>
    708. 

  708. <td class="tabledata">0.0658 (8)</td>
    709. 

  709. <td class="tabledata"/>
    710. 

  710. </tr>
    711. 

  711. 

  712. <tr>
    713. 

  713. <td class="tabledata">H4</td>
    714. 

  714. <td class="tabledata">0.2111</td>
    715. 

  715. <td class="tabledata">1.0332</td>
    716. 

  716. <td class="tabledata"><span style="font-family:Times">?</span>0.0435</td>
    717. 

  717. <td class="tabledata">0.079*</td>
    718. 

  718. <td class="tabledata"/>
    719. 

  719. </tr>
    720. 

  720. 

  721. <tr>
    722. 

  722. <td class="tabledata">C5</td>
    723. 

  723. <td class="tabledata">0.31784 (19)</td>
    724. 

  724. <td class="tabledata">0.9528 (3)</td>
    725. 

  725. <td class="tabledata">0.04333 (15)</td>
    726. 

  726. <td class="tabledata">0.0605 (7)</td>
    727. 

  727. <td class="tabledata"/>
    728. 

  728. </tr>
    729. 

  729. 

  730. <tr>
    731. 

  731. <td class="tabledata">H5</td>
    732. 

  732. <td class="tabledata">0.2883</td>
    733. 

  733. <td class="tabledata">0.9956</td>
    734. 

  734. <td class="tabledata">0.0798</td>
    735. 

  735. <td class="tabledata">0.073*</td>
    736. 

  736. <td class="tabledata"/>
    737. 

  737. </tr>
    738. 

  738. 

  739. <tr>
    740. 

  740. <td class="tabledata">C6</td>
    741. 

  741. <td class="tabledata">0.40899 (17)</td>
    742. 

  742. <td class="tabledata">0.8655 (3)</td>
    743. 

  743. <td class="tabledata">0.06174 (13)</td>
    744. 

  744. <td class="tabledata">0.0500 (6)</td>
    745. 

  745. <td class="tabledata"/>
    746. 

  746. </tr>
    747. 

  747. 

  748. <tr>
    749. 

  749. <td class="tabledata">C7</td>
    750. 

  750. <td class="tabledata">0.54724 (16)</td>
    751. 

  751. <td class="tabledata">0.7149 (3)</td>
    752. 

  752. <td class="tabledata">0.03847 (12)</td>
    753. 

  753. <td class="tabledata">0.0441 (5)</td>
    754. 

  754. <td class="tabledata"/>
    755. 

  755. </tr>
    756. 

  756. 

  757. <tr>
    758. 

  758. <td class="tabledata">C8</td>
    759. 

  759. <td class="tabledata">0.57103 (17)</td>
    760. 

  760. <td class="tabledata">0.7199 (3)</td>
    761. 

  761. <td class="tabledata">0.11501 (12)</td>
    762. 

  762. <td class="tabledata">0.0465 (6)</td>
    763. 

  763. <td class="tabledata"/>
    764. 

  764. </tr>
    765. 

  765. 

  766. <tr>
    767. 

  767. <td class="tabledata">C9</td>
    768. 

  768. <td class="tabledata">0.66293 (18)</td>
    769. 

  769. <td class="tabledata">0.6487 (3)</td>
    770. 

  770. <td class="tabledata">0.15852 (12)</td>
    771. 

  771. <td class="tabledata">0.0497 (6)</td>
    772. 

  772. <td class="tabledata"/>
    773. 

  773. </tr>
    774. 

  774. 

  775. <tr>
    776. 

  776. <td class="tabledata">C10</td>
    777. 

  777. <td class="tabledata">0.68847 (18)</td>
    778. 

  778. <td class="tabledata">0.5729 (3)</td>
    779. 

  779. <td class="tabledata">0.03767 (12)</td>
    780. 

  780. <td class="tabledata">0.0454 (5)</td>
    781. 

  781. <td class="tabledata"/>
    782. 

  782. </tr>
    783. 

  783. 

  784. <tr>
    785. 

  785. <td class="tabledata">C11</td>
    786. 

  786. <td class="tabledata">0.8372 (2)</td>
    787. 

  787. <td class="tabledata">0.4266 (3)</td>
    788. 

  788. <td class="tabledata">0.06606 (15)</td>
    789. 

  789. <td class="tabledata">0.0563 (6)</td>
    790. 

  790. <td class="tabledata"/>
    791. 

  791. </tr>
    792. 

  792. 

  793. <tr>
    794. 

  794. <td class="tabledata">C12</td>
    795. 

  795. <td class="tabledata">0.81459 (18)</td>
    796. 

  796. <td class="tabledata">0.4798 (3)</td>
    797. 

  797. <td class="tabledata">0.13877 (14)</td>
    798. 

  798. <td class="tabledata">0.0544 (6)</td>
    799. 

  799. <td class="tabledata"/>
    800. 

  800. </tr>
    801. 

  801. 

  802. <tr>
    803. 

  803. <td class="tabledata">H12</td>
    804. 

  804. <td class="tabledata">0.7970</td>
    805. 

  805. <td class="tabledata">0.3870</td>
    806. 

  806. <td class="tabledata">0.1648</td>
    807. 

  807. <td class="tabledata">0.065*</td>
    808. 

  808. <td class="tabledata"/>
    809. 

  809. </tr>
    810. 

  810. 

  811. <tr>
    812. 

  812. <td class="tabledata">C13</td>
    813. 

  813. <td class="tabledata">0.7543 (2)</td>
    814. 

  814. <td class="tabledata">0.4725 (3)</td>
    815. 

  815. <td class="tabledata"><span style="font-family:Times">?</span>0.06900 (13)</td>
    816. 

  816. <td class="tabledata">0.0638 (7)</td>
    817. 

  817. <td class="tabledata"/>
    818. 

  818. </tr>
    819. 

  819. 

  820. <tr>
    821. 

  821. <td class="tabledata">H13A</td>
    822. 

  822. <td class="tabledata">0.6849</td>
    823. 

  823. <td class="tabledata">0.4359</td>
    824. 

  824. <td class="tabledata"><span style="font-family:Times">?</span>0.0928</td>
    825. 

  825. <td class="tabledata">0.077*</td>
    826. 

  826. <td class="tabledata">0.613 (9)</td>
    827. 

  827. </tr>
    828. 

  828. 

  829. <tr>
    830. 

  830. <td class="tabledata">H13B</td>
    831. 

  831. <td class="tabledata">0.8029</td>
    832. 

  832. <td class="tabledata">0.3908</td>
    833. 

  833. <td class="tabledata"><span style="font-family:Times">?</span>0.0754</td>
    834. 

  834. <td class="tabledata">0.077*</td>
    835. 

  835. <td class="tabledata">0.613 (9)</td>
    836. 

  836. </tr>
    837. 

  837. 

  838. <tr>
    839. 

  839. <td class="tabledata">H13C</td>
    840. 

  840. <td class="tabledata">0.6838</td>
    841. 

  841. <td class="tabledata">0.4415</td>
    842. 

  842. <td class="tabledata"><span style="font-family:Times">?</span>0.0932</td>
    843. 

  843. <td class="tabledata">0.077*</td>
    844. 

  844. <td class="tabledata">0.387 (9)</td>
    845. 

  845. </tr>
    846. 

  846. 

  847. <tr>
    848. 

  848. <td class="tabledata">H13D</td>
    849. 

  849. <td class="tabledata">0.8002</td>
    850. 

  850. <td class="tabledata">0.3872</td>
    851. 

  851. <td class="tabledata"><span style="font-family:Times">?</span>0.0756</td>
    852. 

  852. <td class="tabledata">0.077*</td>
    853. 

  853. <td class="tabledata">0.387 (9)</td>
    854. 

  854. </tr>
    855. 

  855. 

  856. <tr>
    857. 

  857. <td class="tabledata">C14</td>
    858. 

  858. <td class="tabledata">0.8106 (7)</td>
    859. 

  859. <td class="tabledata">0.6116 (9)</td>
    860. 

  860. <td class="tabledata"><span style="font-family:Times">?</span>0.0933 (4)</td>
    861. 

  861. <td class="tabledata">0.062 (2)</td>
    862. 

  862. <td class="tabledata">0.613 (9)</td>
    863. 

  863. </tr>
    864. 

  864. 

  865. <tr>
    866. 

  866. <td class="tabledata">H14A</td>
    867. 

  867. <td class="tabledata">0.8832</td>
    868. 

  868. <td class="tabledata">0.6084</td>
    869. 

  869. <td class="tabledata"><span style="font-family:Times">?</span>0.0668</td>
    870. 

  870. <td class="tabledata">0.074*</td>
    871. 

  871. <td class="tabledata">0.613 (9)</td>
    872. 

  872. </tr>
    873. 

  873. 

  874. <tr>
    875. 

  875. <td class="tabledata">H14B</td>
    876. 

  876. <td class="tabledata">0.7807</td>
    877. 

  877. <td class="tabledata">0.7079</td>
    878. 

  878. <td class="tabledata"><span style="font-family:Times">?</span>0.0793</td>
    879. 

  879. <td class="tabledata">0.074*</td>
    880. 

  880. <td class="tabledata">0.613 (9)</td>
    881. 

  881. </tr>
    882. 

  882. 

  883. <tr>
    884. 

  884. <td class="tabledata">C15</td>
    885. 

  885. <td class="tabledata">0.8060 (5)</td>
    886. 

  886. <td class="tabledata">0.6175 (9)</td>
    887. 

  887. <td class="tabledata"><span style="font-family:Times">?</span>0.1761 (3)</td>
    888. 

  888. <td class="tabledata">0.087 (2)</td>
    889. 

  889. <td class="tabledata">0.613 (9)</td>
    890. 

  890. </tr>
    891. 

  891. 

  892. <tr>
    893. 

  893. <td class="tabledata">H15A</td>
    894. 

  894. <td class="tabledata">0.8560</td>
    895. 

  895. <td class="tabledata">0.6945</td>
    896. 

  896. <td class="tabledata"><span style="font-family:Times">?</span>0.1852</td>
    897. 

  897. <td class="tabledata">0.105*</td>
    898. 

  898. <td class="tabledata">0.613 (9)</td>
    899. 

  899. </tr>
    900. 

  900. 

  901. <tr>
    902. 

  902. <td class="tabledata">H15B</td>
    903. 

  903. <td class="tabledata">0.8260</td>
    904. 

  904. <td class="tabledata">0.5156</td>
    905. 

  905. <td class="tabledata"><span style="font-family:Times">?</span>0.1920</td>
    906. 

  906. <td class="tabledata">0.105*</td>
    907. 

  907. <td class="tabledata">0.613 (9)</td>
    908. 

  908. </tr>
    909. 

  909. 

  910. <tr>
    911. 

  911. <td class="tabledata">C16</td>
    912. 

  912. <td class="tabledata">0.7009 (7)</td>
    913. 

  913. <td class="tabledata">0.6589 (14)</td>
    914. 

  914. <td class="tabledata"><span style="font-family:Times">?</span>0.2207 (5)</td>
    915. 

  915. <td class="tabledata">0.154 (4)</td>
    916. 

  916. <td class="tabledata">0.613 (9)</td>
    917. 

  917. </tr>
    918. 

  918. 

  919. <tr>
    920. 

  920. <td class="tabledata">H16A</td>
    921. 

  921. <td class="tabledata">0.6520</td>
    922. 

  922. <td class="tabledata">0.5788</td>
    923. 

  923. <td class="tabledata"><span style="font-family:Times">?</span>0.2150</td>
    924. 

  924. <td class="tabledata">0.230*</td>
    925. 

  925. <td class="tabledata">0.613 (9)</td>
    926. 

  926. </tr>
    927. 

  927. 

  928. <tr>
    929. 

  929. <td class="tabledata">H16B</td>
    930. 

  930. <td class="tabledata">0.7031</td>
    931. 

  931. <td class="tabledata">0.6667</td>
    932. 

  932. <td class="tabledata"><span style="font-family:Times">?</span>0.2719</td>
    933. 

  933. <td class="tabledata">0.230*</td>
    934. 

  934. <td class="tabledata">0.613 (9)</td>
    935. 

  935. </tr>
    936. 

  936. 

  937. <tr>
    938. 

  938. <td class="tabledata">H16C</td>
    939. 

  939. <td class="tabledata">0.6797</td>
    940. 

  940. <td class="tabledata">0.7580</td>
    941. 

  941. <td class="tabledata"><span style="font-family:Times">?</span>0.2042</td>
    942. 

  942. <td class="tabledata">0.230*</td>
    943. 

  943. <td class="tabledata">0.613 (9)</td>
    944. 

  944. </tr>
    945. 

  945. 

  946. <tr>
    947. 

  947. <td class="tabledata">C14'</td>
    948. 

  948. <td class="tabledata">0.7768 (13)</td>
    949. 

  949. <td class="tabledata">0.6158 (15)</td>
    950. 

  950. <td class="tabledata"><span style="font-family:Times">?</span>0.1097 (5)</td>
    951. 

  951. <td class="tabledata">0.076 (4)</td>
    952. 

  952. <td class="tabledata">0.387 (9)</td>
    953. 

  953. </tr>
    954. 

  954. 

  955. <tr>
    956. 

  956. <td class="tabledata">H14C</td>
    957. 

  957. <td class="tabledata">0.8496</td>
    958. 

  958. <td class="tabledata">0.6457</td>
    959. 

  959. <td class="tabledata"><span style="font-family:Times">?</span>0.0940</td>
    960. 

  960. <td class="tabledata">0.091*</td>
    961. 

  961. <td class="tabledata">0.387 (9)</td>
    962. 

  962. </tr>
    963. 

  963. 

  964. <tr>
    965. 

  965. <td class="tabledata">H14D</td>
    966. 

  966. <td class="tabledata">0.7337</td>
    967. 

  967. <td class="tabledata">0.7037</td>
    968. 

  968. <td class="tabledata"><span style="font-family:Times">?</span>0.1018</td>
    969. 

  969. <td class="tabledata">0.091*</td>
    970. 

  970. <td class="tabledata">0.387 (9)</td>
    971. 

  971. </tr>
    972. 

  972. 

  973. <tr>
    974. 

  974. <td class="tabledata">C15'</td>
    975. 

  975. <td class="tabledata">0.7494 (10)</td>
    976. 

  976. <td class="tabledata">0.5634 (13)</td>
    977. 

  977. <td class="tabledata"><span style="font-family:Times">?</span>0.1926 (4)</td>
    978. 

  978. <td class="tabledata">0.101 (4)</td>
    979. 

  979. <td class="tabledata">0.387 (9)</td>
    980. 

  980. </tr>
    981. 

  981. 

  982. <tr>
    983. 

  983. <td class="tabledata">H15C</td>
    984. 

  984. <td class="tabledata">0.7920</td>
    985. 

  985. <td class="tabledata">0.4746</td>
    986. 

  986. <td class="tabledata"><span style="font-family:Times">?</span>0.2002</td>
    987. 

  987. <td class="tabledata">0.121*</td>
    988. 

  988. <td class="tabledata">0.387 (9)</td>
    989. 

  989. </tr>
    990. 

  990. 

  991. <tr>
    992. 

  992. <td class="tabledata">H15D</td>
    993. 

  993. <td class="tabledata">0.6765</td>
    994. 

  994. <td class="tabledata">0.5343</td>
    995. 

  995. <td class="tabledata"><span style="font-family:Times">?</span>0.2083</td>
    996. 

  996. <td class="tabledata">0.121*</td>
    997. 

  997. <td class="tabledata">0.387 (9)</td>
    998. 

  998. </tr>
    999. 

  999. 

  1000. <tr>
    1001. 

  1001. <td class="tabledata">C16'</td>
    1002. 

  1002. <td class="tabledata">0.7727 (11)</td>
    1003. 

  1003. <td class="tabledata">0.7057 (14)</td>
    1004. 

  1004. <td class="tabledata"><span style="font-family:Times">?</span>0.2344 (5)</td>
    1005. 

  1005. <td class="tabledata">0.117 (4)</td>
    1006. 

  1006. <td class="tabledata">0.387 (9)</td>
    1007. 

  1007. </tr>
    1008. 

  1008. 

  1009. <tr>
    1010. 

  1010. <td class="tabledata">H16D</td>
    1011. 

  1011. <td class="tabledata">0.7340</td>
    1012. 

  1012. <td class="tabledata">0.7943</td>
    1013. 

  1013. <td class="tabledata"><span style="font-family:Times">?</span>0.2230</td>
    1014. 

  1014. <td class="tabledata">0.175*</td>
    1015. 

  1015. <td class="tabledata">0.387 (9)</td>
    1016. 

  1016. </tr>
    1017. 

  1017. 

  1018. <tr>
    1019. 

  1019. <td class="tabledata">H16E</td>
    1020. 

  1020. <td class="tabledata">0.7528</td>
    1021. 

  1021. <td class="tabledata">0.6849</td>
    1022. 

  1022. <td class="tabledata"><span style="font-family:Times">?</span>0.2866</td>
    1023. 

  1023. <td class="tabledata">0.175*</td>
    1024. 

  1024. <td class="tabledata">0.387 (9)</td>
    1025. 

  1025. </tr>
    1026. 

  1026. 

  1027. <tr>
    1028. 

  1028. <td class="tabledata">H16F</td>
    1029. 

  1029. <td class="tabledata">0.8460</td>
    1030. 

  1030. <td class="tabledata">0.7285</td>
    1031. 

  1031. <td class="tabledata"><span style="font-family:Times">?</span>0.2204</td>
    1032. 

  1032. <td class="tabledata">0.175*</td>
    1033. 

  1033. <td class="tabledata">0.387 (9)</td>
    1034. 

  1034. </tr>
    1035. 

  1035. 

  1036. <tr>
    1037. 

  1037. <td class="tabledata">C17</td>
    1038. 

  1038. <td class="tabledata">0.90741 (18)</td>
    1039. 

  1039. <td class="tabledata">0.5630 (3)</td>
    1040. 

  1040. <td class="tabledata">0.18900 (13)</td>
    1041. 

  1041. <td class="tabledata">0.0555 (7)</td>
    1042. 

  1042. <td class="tabledata"/>
    1043. 

  1043. </tr>
    1044. 

  1044. 

  1045. <tr>
    1046. 

  1046. <td class="tabledata">H17A</td>
    1047. 

  1047. <td class="tabledata">0.8906</td>
    1048. 

  1048. <td class="tabledata">0.5818</td>
    1049. 

  1049. <td class="tabledata">0.2364</td>
    1050. 

  1050. <td class="tabledata">0.067*</td>
    1051. 

  1051. <td class="tabledata"/>
    1052. 

  1052. </tr>
    1053. 

  1053. 

  1054. <tr>
    1055. 

  1055. <td class="tabledata">H17B</td>
    1056. 

  1056. <td class="tabledata">0.9667</td>
    1057. 

  1057. <td class="tabledata">0.4920</td>
    1058. 

  1058. <td class="tabledata">0.1975</td>
    1059. 

  1059. <td class="tabledata">0.067*</td>
    1060. 

  1060. <td class="tabledata"/>
    1061. 

  1061. </tr>
    1062. 

  1062. 

  1063. <tr>
    1064. 

  1064. <td class="tabledata">C18</td>
    1065. 

  1065. <td class="tabledata">0.93996 (16)</td>
    1066. 

  1066. <td class="tabledata">0.7166 (3)</td>
    1067. 

  1067. <td class="tabledata">0.16112 (12)</td>
    1068. 

  1068. <td class="tabledata">0.0475 (6)</td>
    1069. 

  1069. <td class="tabledata"/>
    1070. 

  1070. </tr>
    1071. 

  1071. 

  1072. <tr>
    1073. 

  1073. <td class="tabledata">C19</td>
    1074. 

  1074. <td class="tabledata">0.99200 (17)</td>
    1075. 

  1075. <td class="tabledata">0.7229 (3)</td>
    1076. 

  1076. <td class="tabledata">0.10411 (13)</td>
    1077. 

  1077. <td class="tabledata">0.0509 (6)</td>
    1078. 

  1078. <td class="tabledata"/>
    1079. 

  1079. </tr>
    1080. 

  1080. 

  1081. <tr>
    1082. 

  1082. <td class="tabledata">H19</td>
    1083. 

  1083. <td class="tabledata">1.0040</td>
    1084. 

  1084. <td class="tabledata">0.6301</td>
    1085. 

  1085. <td class="tabledata">0.0808</td>
    1086. 

  1086. <td class="tabledata">0.061*</td>
    1087. 

  1087. <td class="tabledata"/>
    1088. 

  1088. </tr>
    1089. 

  1089. 

  1090. <tr>
    1091. 

  1091. <td class="tabledata">C20</td>
    1092. 

  1092. <td class="tabledata">1.02611 (18)</td>
    1093. 

  1093. <td class="tabledata">0.8632 (3)</td>
    1094. 

  1094. <td class="tabledata">0.08140 (14)</td>
    1095. 

  1095. <td class="tabledata">0.0543 (6)</td>
    1096. 

  1096. <td class="tabledata"/>
    1097. 

  1097. </tr>
    1098. 

  1098. 

  1099. <tr>
    1100. 

  1100. <td class="tabledata">H20</td>
    1101. 

  1101. <td class="tabledata">1.0604</td>
    1102. 

  1102. <td class="tabledata">0.8644</td>
    1103. 

  1103. <td class="tabledata">0.0429</td>
    1104. 

  1104. <td class="tabledata">0.065*</td>
    1105. 

  1105. <td class="tabledata"/>
    1106. 

  1106. </tr>
    1107. 

  1107. 

  1108. <tr>
    1109. 

  1109. <td class="tabledata">C21</td>
    1110. 

  1110. <td class="tabledata">1.00975 (19)</td>
    1111. 

  1111. <td class="tabledata">1.0019 (3)</td>
    1112. 

  1112. <td class="tabledata">0.11538 (14)</td>
    1113. 

  1113. <td class="tabledata">0.0593 (7)</td>
    1114. 

  1114. <td class="tabledata"/>
    1115. 

  1115. </tr>
    1116. 

  1116. 

  1117. <tr>
    1118. 

  1118. <td class="tabledata">H21</td>
    1119. 

  1119. <td class="tabledata">1.0336</td>
    1120. 

  1120. <td class="tabledata">1.0966</td>
    1121. 

  1121. <td class="tabledata">0.1004</td>
    1122. 

  1122. <td class="tabledata">0.071*</td>
    1123. 

  1123. <td class="tabledata"/>
    1124. 

  1124. </tr>
    1125. 

  1125. 

  1126. <tr>
    1127. 

  1127. <td class="tabledata">C22</td>
    1128. 

  1128. <td class="tabledata">0.9581 (2)</td>
    1129. 

  1129. <td class="tabledata">0.9992 (3)</td>
    1130. 

  1130. <td class="tabledata">0.17149 (15)</td>
    1131. 

  1131. <td class="tabledata">0.0643 (7)</td>
    1132. 

  1132. <td class="tabledata"/>
    1133. 

  1133. </tr>
    1134. 

  1134. 

  1135. <tr>
    1136. 

  1136. <td class="tabledata">H22</td>
    1137. 

  1137. <td class="tabledata">0.9465</td>
    1138. 

  1138. <td class="tabledata">1.0925</td>
    1139. 

  1139. <td class="tabledata">0.1945</td>
    1140. 

  1140. <td class="tabledata">0.077*</td>
    1141. 

  1141. <td class="tabledata"/>
    1142. 

  1142. </tr>
    1143. 

  1143. 

  1144. <tr>
    1145. 

  1145. <td class="tabledata">C23</td>
    1146. 

  1146. <td class="tabledata">0.92311 (19)</td>
    1147. 

  1147. <td class="tabledata">0.8578 (3)</td>
    1148. 

  1148. <td class="tabledata">0.19387 (13)</td>
    1149. 

  1149. <td class="tabledata">0.0575 (7)</td>
    1150. 

  1150. <td class="tabledata"/>
    1151. 

  1151. </tr>
    1152. 

  1152. 

  1153. <tr>
    1154. 

  1154. <td class="tabledata">H23</td>
    1155. 

  1155. <td class="tabledata">0.8876</td>
    1156. 

  1156. <td class="tabledata">0.8575</td>
    1157. 

  1157. <td class="tabledata">0.2317</td>
    1158. 

  1158. <td class="tabledata">0.069*</td>
    1159. 

  1159. <td class="tabledata"/>
    1160. 

  1160. </tr>
    1161. 

  1161. 

  1162. <tr>
    1163. 

  1163. <td class="tabledata">N1</td>
    1164. 

  1164. <td class="tabledata">0.60676 (14)</td>
    1165. 

  1165. <td class="tabledata">0.6380 (2)</td>
    1166. 

  1166. <td class="tabledata"><span style="font-family:Times">?</span>0.00223 (10)</td>
    1167. 

  1167. <td class="tabledata">0.0468 (5)</td>
    1168. 

  1168. <td class="tabledata"/>
    1169. 

  1169. </tr>
    1170. 

  1170. 

  1171. <tr>
    1172. 

  1172. <td class="tabledata">N2</td>
    1173. 

  1173. <td class="tabledata">0.75950 (15)</td>
    1174. 

  1174. <td class="tabledata">0.4872 (2)</td>
    1175. 

  1175. <td class="tabledata">0.01036 (11)</td>
    1176. 

  1176. <td class="tabledata">0.0521 (5)</td>
    1177. 

  1177. <td class="tabledata"/>
    1178. 

  1178. </tr>
    1179. 

  1179. 

  1180. <tr>
    1181. 

  1181. <td class="tabledata">N3</td>
    1182. 

  1182. <td class="tabledata">0.72009 (13)</td>
    1183. 

  1183. <td class="tabledata">0.5741 (2)</td>
    1184. 

  1184. <td class="tabledata">0.11365 (9)</td>
    1185. 

  1185. <td class="tabledata">0.0476 (5)</td>
    1186. 

  1186. <td class="tabledata"/>
    1187. 

  1187. </tr>
    1188. 

  1188. 

  1189. <tr>
    1190. 

  1190. <td class="tabledata">O1</td>
    1191. 

  1191. <td class="tabledata">0.69271 (13)</td>
    1192. 

  1192. <td class="tabledata">0.6488 (2)</td>
    1193. 

  1193. <td class="tabledata">0.22618 (9)</td>
    1194. 

  1194. <td class="tabledata">0.0653 (5)</td>
    1195. 

  1195. <td class="tabledata"/>
    1196. 

  1196. </tr>
    1197. 

  1197. 

  1198. <tr>
    1199. 

  1199. <td class="tabledata">O2</td>
    1200. 

  1200. <td class="tabledata">0.91073 (15)</td>
    1201. 

  1201. <td class="tabledata">0.3495 (2)</td>
    1202. 

  1202. <td class="tabledata">0.05804 (11)</td>
    1203. 

  1203. <td class="tabledata">0.0710 (6)</td>
    1204. 

  1204. <td class="tabledata"/>
    1205. 

  1205. </tr>
    1206. 

  1206. 

  1207. <tr>
    1208. 

  1208. <td class="tabledata">S1</td>
    1209. 

  1209. <td class="tabledata">0.48079 (5)</td>
    1210. 

  1210. <td class="tabledata">0.82378 (9)</td>
    1211. 

  1211. <td class="tabledata">0.15079 (3)</td>
    1212. 

  1212. <td class="tabledata">0.0585 (3)</td>
    1213. 

  1213. <td class="tabledata"/>
    1214. 

  1214. </tr>
    1215. 

  1215. </table>
    1216. 

  1216. </div>
    1217. 

  1217. 

  1218. <!-- endtablewrapcoordsdiv -->
    1219. 

  1219. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
    1220. 

  1220. displacement parameters (Å<sup>2</sup>)</span>
    1221. 

  1221. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    1222. 

  1222. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1223. 

  1223. <tr>
    1224. 

  1224. <td class="tabledata"/>
    1225. 

  1225. <td class="tabledata"><i>U</i><sup>11</sup></td>
    1226. 

  1226. <td class="tabledata"><i>U</i><sup>22</sup></td>
    1227. 

  1227. <td class="tabledata"><i>U</i><sup>33</sup></td>
    1228. 

  1228. <td class="tabledata"><i>U</i><sup>12</sup></td>
    1229. 

  1229. <td class="tabledata"><i>U</i><sup>13</sup></td>
    1230. 

  1230. <td class="tabledata"><i>U</i><sup>23</sup></td>
    1231. 

  1231. </tr>
    1232. 

  1232. 

  1233. <tr>
    1234. 

  1234. <td class="tabledata">C1</td>
    1235. 

  1235. <td class="tabledata">0.0434 (12)</td>
    1236. 

  1236. <td class="tabledata">0.0490 (14)</td>
    1237. 

  1237. <td class="tabledata">0.0430 (12)</td>
    1238. 

  1238. <td class="tabledata"><span style="font-family:Times">?</span>0.0121 (10)</td>
    1239. 

  1239. <td class="tabledata">0.0076 (10)</td>
    1240. 

  1240. <td class="tabledata"><span style="font-family:Times">?</span>0.0026 (10)</td>
    1241. 

  1241. </tr>
    1242. 

  1242. 

  1243. <tr>
    1244. 

  1244. <td class="tabledata">C2</td>
    1245. 

  1245. <td class="tabledata">0.0530 (14)</td>
    1246. 

  1246. <td class="tabledata">0.0616 (16)</td>
    1247. 

  1247. <td class="tabledata">0.0450 (13)</td>
    1248. 

  1248. <td class="tabledata"><span style="font-family:Times">?</span>0.0097 (12)</td>
    1249. 

  1249. <td class="tabledata">0.0054 (11)</td>
    1250. 

  1250. <td class="tabledata"><span style="font-family:Times">?</span>0.0037 (11)</td>
    1251. 

  1251. </tr>
    1252. 

  1252. 

  1253. <tr>
    1254. 

  1254. <td class="tabledata">C3</td>
    1255. 

  1255. <td class="tabledata">0.0555 (15)</td>
    1256. 

  1256. <td class="tabledata">0.0682 (18)</td>
    1257. 

  1257. <td class="tabledata">0.0539 (14)</td>
    1258. 

  1258. <td class="tabledata"><span style="font-family:Times">?</span>0.0071 (13)</td>
    1259. 

  1259. <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (12)</td>
    1260. 

  1260. <td class="tabledata">0.0033 (13)</td>
    1261. 

  1261. </tr>
    1262. 

  1262. 

  1263. <tr>
    1264. 

  1264. <td class="tabledata">C4</td>
    1265. 

  1265. <td class="tabledata">0.0513 (15)</td>
    1266. 

  1266. <td class="tabledata">0.0627 (18)</td>
    1267. 

  1267. <td class="tabledata">0.0779 (19)</td>
    1268. 

  1268. <td class="tabledata">0.0005 (13)</td>
    1269. 

  1269. <td class="tabledata">0.0037 (14)</td>
    1270. 

  1270. <td class="tabledata"><span style="font-family:Times">?</span>0.0013 (15)</td>
    1271. 

  1271. </tr>
    1272. 

  1272. 

  1273. <tr>
    1274. 

  1274. <td class="tabledata">C5</td>
    1275. 

  1275. <td class="tabledata">0.0517 (14)</td>
    1276. 

  1276. <td class="tabledata">0.0638 (17)</td>
    1277. 

  1277. <td class="tabledata">0.0666 (16)</td>
    1278. 

  1278. <td class="tabledata"><span style="font-family:Times">?</span>0.0008 (12)</td>
    1279. 

  1279. <td class="tabledata">0.0149 (12)</td>
    1280. 

  1280. <td class="tabledata"><span style="font-family:Times">?</span>0.0094 (13)</td>
    1281. 

  1281. </tr>
    1282. 

  1282. 

  1283. <tr>
    1284. 

  1284. <td class="tabledata">C6</td>
    1285. 

  1285. <td class="tabledata">0.0454 (13)</td>
    1286. 

  1286. <td class="tabledata">0.0577 (15)</td>
    1287. 

  1287. <td class="tabledata">0.0463 (13)</td>
    1288. 

  1288. <td class="tabledata"><span style="font-family:Times">?</span>0.0114 (11)</td>
    1289. 

  1289. <td class="tabledata">0.0093 (11)</td>
    1290. 

  1290. <td class="tabledata"><span style="font-family:Times">?</span>0.0051 (11)</td>
    1291. 

  1291. </tr>
    1292. 

  1292. 

  1293. <tr>
    1294. 

  1294. <td class="tabledata">C7</td>
    1295. 

  1295. <td class="tabledata">0.0422 (12)</td>
    1296. 

  1296. <td class="tabledata">0.0504 (14)</td>
    1297. 

  1297. <td class="tabledata">0.0396 (11)</td>
    1298. 

  1298. <td class="tabledata"><span style="font-family:Times">?</span>0.0098 (10)</td>
    1299. 

  1299. <td class="tabledata">0.0092 (10)</td>
    1300. 

  1300. <td class="tabledata"><span style="font-family:Times">?</span>0.0035 (10)</td>
    1301. 

  1301. </tr>
    1302. 

  1302. 

  1303. <tr>
    1304. 

  1304. <td class="tabledata">C8</td>
    1305. 

  1305. <td class="tabledata">0.0448 (12)</td>
    1306. 

  1306. <td class="tabledata">0.0572 (15)</td>
    1307. 

  1307. <td class="tabledata">0.0391 (12)</td>
    1308. 

  1308. <td class="tabledata"><span style="font-family:Times">?</span>0.0085 (11)</td>
    1309. 

  1309. <td class="tabledata">0.0132 (10)</td>
    1310. 

  1310. <td class="tabledata"><span style="font-family:Times">?</span>0.0015 (10)</td>
    1311. 

  1311. </tr>
    1312. 

  1312. 

  1313. <tr>
    1314. 

  1314. <td class="tabledata">C9</td>
    1315. 

  1315. <td class="tabledata">0.0477 (13)</td>
    1316. 

  1316. <td class="tabledata">0.0636 (16)</td>
    1317. 

  1317. <td class="tabledata">0.0390 (12)</td>
    1318. 

  1318. <td class="tabledata"><span style="font-family:Times">?</span>0.0122 (11)</td>
    1319. 

  1319. <td class="tabledata">0.0124 (10)</td>
    1320. 

  1320. <td class="tabledata">0.0058 (11)</td>
    1321. 

  1321. </tr>
    1322. 

  1322. 

  1323. <tr>
    1324. 

  1324. <td class="tabledata">C10</td>
    1325. 

  1325. <td class="tabledata">0.0520 (13)</td>
    1326. 

  1326. <td class="tabledata">0.0441 (13)</td>
    1327. 

  1327. <td class="tabledata">0.0422 (12)</td>
    1328. 

  1328. <td class="tabledata"><span style="font-family:Times">?</span>0.0078 (11)</td>
    1329. 

  1329. <td class="tabledata">0.0150 (11)</td>
    1330. 

  1330. <td class="tabledata"><span style="font-family:Times">?</span>0.0013 (10)</td>
    1331. 

  1331. </tr>
    1332. 

  1332. 

  1333. <tr>
    1334. 

  1334. <td class="tabledata">C11</td>
    1335. 

  1335. <td class="tabledata">0.0602 (15)</td>
    1336. 

  1336. <td class="tabledata">0.0419 (14)</td>
    1337. 

  1337. <td class="tabledata">0.0678 (16)</td>
    1338. 

  1338. <td class="tabledata"><span style="font-family:Times">?</span>0.0027 (12)</td>
    1339. 

  1339. <td class="tabledata">0.0170 (13)</td>
    1340. 

  1340. <td class="tabledata">0.0062 (12)</td>
    1341. 

  1341. </tr>
    1342. 

  1342. 

  1343. <tr>
    1344. 

  1344. <td class="tabledata">C12</td>
    1345. 

  1345. <td class="tabledata">0.0559 (14)</td>
    1346. 

  1346. <td class="tabledata">0.0524 (15)</td>
    1347. 

  1347. <td class="tabledata">0.0562 (14)</td>
    1348. 

  1348. <td class="tabledata"><span style="font-family:Times">?</span>0.0005 (11)</td>
    1349. 

  1349. <td class="tabledata">0.0154 (12)</td>
    1350. 

  1350. <td class="tabledata">0.0185 (12)</td>
    1351. 

  1351. </tr>
    1352. 

  1352. 

  1353. <tr>
    1354. 

  1354. <td class="tabledata">C13</td>
    1355. 

  1355. <td class="tabledata">0.0673 (16)</td>
    1356. 

  1356. <td class="tabledata">0.0719 (19)</td>
    1357. 

  1357. <td class="tabledata">0.0535 (15)</td>
    1358. 

  1358. <td class="tabledata">0.0011 (14)</td>
    1359. 

  1359. <td class="tabledata">0.0163 (13)</td>
    1360. 

  1360. <td class="tabledata"><span style="font-family:Times">?</span>0.0162 (14)</td>
    1361. 

  1361. </tr>
    1362. 

  1362. 

  1363. <tr>
    1364. 

  1364. <td class="tabledata">C14</td>
    1365. 

  1365. <td class="tabledata">0.079 (5)</td>
    1366. 

  1366. <td class="tabledata">0.065 (4)</td>
    1367. 

  1367. <td class="tabledata">0.041 (3)</td>
    1368. 

  1368. <td class="tabledata">0.019 (3)</td>
    1369. 

  1369. <td class="tabledata">0.013 (3)</td>
    1370. 

  1370. <td class="tabledata">0.008 (3)</td>
    1371. 

  1371. </tr>
    1372. 

  1372. 

  1373. <tr>
    1374. 

  1374. <td class="tabledata">C15</td>
    1375. 

  1375. <td class="tabledata">0.101 (5)</td>
    1376. 

  1376. <td class="tabledata">0.110 (5)</td>
    1377. 

  1377. <td class="tabledata">0.047 (3)</td>
    1378. 

  1378. <td class="tabledata"><span style="font-family:Times">?</span>0.012 (4)</td>
    1379. 

  1379. <td class="tabledata">0.010 (3)</td>
    1380. 

  1380. <td class="tabledata">0.005 (3)</td>
    1381. 

  1381. </tr>
    1382. 

  1382. 

  1383. <tr>
    1384. 

  1384. <td class="tabledata">C16</td>
    1385. 

  1385. <td class="tabledata">0.141 (7)</td>
    1386. 

  1386. <td class="tabledata">0.175 (8)</td>
    1387. 

  1387. <td class="tabledata">0.118 (6)</td>
    1388. 

  1388. <td class="tabledata"><span style="font-family:Times">?</span>0.013 (6)</td>
    1389. 

  1389. <td class="tabledata"><span style="font-family:Times">?</span>0.023 (5)</td>
    1390. 

  1390. <td class="tabledata">0.032 (5)</td>
    1391. 

  1391. </tr>
    1392. 

  1392. 

  1393. <tr>
    1394. 

  1394. <td class="tabledata">C14'</td>
    1395. 

  1395. <td class="tabledata">0.096 (11)</td>
    1396. 

  1396. <td class="tabledata">0.095 (8)</td>
    1397. 

  1397. <td class="tabledata">0.037 (5)</td>
    1398. 

  1398. <td class="tabledata">0.030 (6)</td>
    1399. 

  1399. <td class="tabledata">0.014 (6)</td>
    1400. 

  1400. <td class="tabledata">0.017 (5)</td>
    1401. 

  1401. </tr>
    1402. 

  1402. 

  1403. <tr>
    1404. 

  1404. <td class="tabledata">C15'</td>
    1405. 

  1405. <td class="tabledata">0.074 (8)</td>
    1406. 

  1406. <td class="tabledata">0.147 (12)</td>
    1407. 

  1407. <td class="tabledata">0.077 (7)</td>
    1408. 

  1408. <td class="tabledata"><span style="font-family:Times">?</span>0.010 (7)</td>
    1409. 

  1409. <td class="tabledata">0.005 (6)</td>
    1410. 

  1410. <td class="tabledata"><span style="font-family:Times">?</span>0.006 (7)</td>
    1411. 

  1411. </tr>
    1412. 

  1412. 

  1413. <tr>
    1414. 

  1414. <td class="tabledata">C16'</td>
    1415. 

  1415. <td class="tabledata">0.137 (8)</td>
    1416. 

  1416. <td class="tabledata">0.130 (8)</td>
    1417. 

  1417. <td class="tabledata">0.089 (6)</td>
    1418. 

  1418. <td class="tabledata"><span style="font-family:Times">?</span>0.019 (6)</td>
    1419. 

  1419. <td class="tabledata">0.037 (6)</td>
    1420. 

  1420. <td class="tabledata">0.030 (6)</td>
    1421. 

  1421. </tr>
    1422. 

  1422. 

  1423. <tr>
    1424. 

  1424. <td class="tabledata">C17</td>
    1425. 

  1425. <td class="tabledata">0.0504 (13)</td>
    1426. 

  1426. <td class="tabledata">0.0694 (18)</td>
    1427. 

  1427. <td class="tabledata">0.0454 (13)</td>
    1428. 

  1428. <td class="tabledata">0.0088 (12)</td>
    1429. 

  1429. <td class="tabledata">0.0080 (11)</td>
    1430. 

  1430. <td class="tabledata">0.0162 (12)</td>
    1431. 

  1431. </tr>
    1432. 

  1432. 

  1433. <tr>
    1434. 

  1434. <td class="tabledata">C18</td>
    1435. 

  1435. <td class="tabledata">0.0373 (11)</td>
    1436. 

  1436. <td class="tabledata">0.0619 (16)</td>
    1437. 

  1437. <td class="tabledata">0.0397 (12)</td>
    1438. 

  1438. <td class="tabledata">0.0052 (11)</td>
    1439. 

  1439. <td class="tabledata">0.0017 (10)</td>
    1440. 

  1440. <td class="tabledata">0.0068 (11)</td>
    1441. 

  1441. </tr>
    1442. 

  1442. 

  1443. <tr>
    1444. 

  1444. <td class="tabledata">C19</td>
    1445. 

  1445. <td class="tabledata">0.0527 (13)</td>
    1446. 

  1446. <td class="tabledata">0.0534 (15)</td>
    1447. 

  1447. <td class="tabledata">0.0484 (13)</td>
    1448. 

  1448. <td class="tabledata">0.0044 (11)</td>
    1449. 

  1449. <td class="tabledata">0.0151 (11)</td>
    1450. 

  1450. <td class="tabledata"><span style="font-family:Times">?</span>0.0039 (11)</td>
    1451. 

  1451. </tr>
    1452. 

  1452. 

  1453. <tr>
    1454. 

  1454. <td class="tabledata">C20</td>
    1455. 

  1455. <td class="tabledata">0.0549 (14)</td>
    1456. 

  1456. <td class="tabledata">0.0576 (17)</td>
    1457. 

  1457. <td class="tabledata">0.0543 (14)</td>
    1458. 

  1458. <td class="tabledata">0.0015 (12)</td>
    1459. 

  1459. <td class="tabledata">0.0208 (12)</td>
    1460. 

  1460. <td class="tabledata">0.0027 (12)</td>
    1461. 

  1461. </tr>
    1462. 

  1462. 

  1463. <tr>
    1464. 

  1464. <td class="tabledata">C21</td>
    1465. 

  1465. <td class="tabledata">0.0570 (14)</td>
    1466. 

  1466. <td class="tabledata">0.0509 (15)</td>
    1467. 

  1467. <td class="tabledata">0.0690 (17)</td>
    1468. 

  1468. <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (12)</td>
    1469. 

  1469. <td class="tabledata">0.0125 (13)</td>
    1470. 

  1470. <td class="tabledata">0.0031 (13)</td>
    1471. 

  1471. </tr>
    1472. 

  1472. 

  1473. <tr>
    1474. 

  1474. <td class="tabledata">C22</td>
    1475. 

  1475. <td class="tabledata">0.0655 (16)</td>
    1476. 

  1476. <td class="tabledata">0.0589 (18)</td>
    1477. 

  1477. <td class="tabledata">0.0679 (17)</td>
    1478. 

  1478. <td class="tabledata">0.0055 (14)</td>
    1479. 

  1479. <td class="tabledata">0.0138 (14)</td>
    1480. 

  1480. <td class="tabledata"><span style="font-family:Times">?</span>0.0143 (14)</td>
    1481. 

  1481. </tr>
    1482. 

  1482. 

  1483. <tr>
    1484. 

  1484. <td class="tabledata">C23</td>
    1485. 

  1485. <td class="tabledata">0.0510 (14)</td>
    1486. 

  1486. <td class="tabledat…
    1487.