PageRenderTime 76ms CodeModel.GetById 22ms RepoModel.GetById 0ms app.codeStats 1ms

/html/4/e/5/4e52dcb4-3c9a-4229-bd8f-3667c01685ee/suppText.html

https://bitbucket.org/petermr/crystaleyetestdata
HTML | 2714 lines | 2300 code | 364 blank | 50 comment | 0 complexity | 28031d232654a68648c20fe9c6c05527 MD5 | raw file
    

  1. <?xml version="1.0" encoding="UTF-8"?>

    2. 

  2. <html cmlx:fileId="C:\Users\pm286\workspace\crystaleyeTestData\html\4\e\5\4e52dcb4-3c9a-4229-bd8f-3667c01685ee\suppText.html" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx">
    3. 

  3. <head>
    4. 

  4. <meta name="generator" content="HTML Tidy, see www.w3.org"/>
    5. 

  5. <title>(IUCr) Crystallography Journals Online - supplementary
    6. 

  6. material</title>
    7. 

  7. <meta name="copyright" content="© International Union of Crystallography 2008"/>
    8. 

  8. <style type="text/css">
    9. 

  9.     
    10. 

  10.          <!--/* <![CDATA[ */
    11. 

  11.       a {color:#000066; text-decoration: none;}
    12. 

  12.       a:hover {color:#000000; text-decoration: underline;}
    13. 

  13.           .bluetable {border: 2px solid #99ccff;}
    14. 

  14.           .openurllink {position: absolute; right: 1.0em;} 
    15. 

  15.          /* ]]> */-->
    16. 

  16. </style>
    17. 

  17. 

  18. <script language="JavaScript" src="http://journals.iucr.org/javascript/scripts.js" type="text/javascript">
    19. 

  19. </script>
    20. 

  20. 

  21. <script src="http://www.google-analytics.com/urchin.js" type="text/javascript">
    22. 

  22. </script>
    23. 

  23. 

  24. <script type="text/javascript">
    25. 

  25. _uacct = "UA-187984-3";
    26. 

  26. urchinTracker();
    27. 

  27. </script>
    28. 

  28. 

  29. <link href="../../../../../styles/publcif.css" rel="stylesheet" type="text/css"/>
    30. 

  30. </head>
    31. 

  31. <body bgcolor="#FFFFFF" text="#000000">
    32. 

  32. <a id="top" name="top"/>
    33. 

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

  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">
    37. 

  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">
    38. 

  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="tabledata">0.077 (2)</td>
    1487. 

  1487. <td class="tabledata">0.0451 (13)</td>
    1488. 

  1488. <td class="tabledata">0.0078 (13)</td>
    1489. 

  1489. <td class="tabledata">0.0125 (11)</td>
    1490. 

  1490. <td class="tabledata"><span style="font-family:Times">?</span>0.0049 (13)</td>
    1491. 

  1491. </tr>
    1492. 

  1492. 

  1493. <tr>
    1494. 

  1494. <td class="tabledata">N1</td>
    1495. 

  1495. <td class="tabledata">0.0472 (11)</td>
    1496. 

  1496. <td class="tabledata">0.0540 (12)</td>
    1497. 

  1497. <td class="tabledata">0.0394 (10)</td>
    1498. 

  1498. <td class="tabledata"><span style="font-family:Times">?</span>0.0041 (9)</td>
    1499. 

  1499. <td class="tabledata">0.0104 (9)</td>
    1500. 

  1500. <td class="tabledata"><span style="font-family:Times">?</span>0.0025 (9)</td>
    1501. 

  1501. </tr>
    1502. 

  1502. 

  1503. <tr>
    1504. 

  1504. <td class="tabledata">N2</td>
    1505. 

  1505. <td class="tabledata">0.0554 (11)</td>
    1506. 

  1506. <td class="tabledata">0.0516 (12)</td>
    1507. 

  1507. <td class="tabledata">0.0513 (11)</td>
    1508. 

  1508. <td class="tabledata">0.0024 (9)</td>
    1509. 

  1509. <td class="tabledata">0.0163 (10)</td>
    1510. 

  1510. <td class="tabledata"><span style="font-family:Times">?</span>0.0016 (9)</td>
    1511. 

  1511. </tr>
    1512. 

  1512. 

  1513. <tr>
    1514. 

  1514. <td class="tabledata">N3</td>
    1515. 

  1515. <td class="tabledata">0.0447 (10)</td>
    1516. 

  1516. <td class="tabledata">0.0579 (13)</td>
    1517. 

  1517. <td class="tabledata">0.0406 (10)</td>
    1518. 

  1518. <td class="tabledata"><span style="font-family:Times">?</span>0.0026 (9)</td>
    1519. 

  1519. <td class="tabledata">0.0106 (9)</td>
    1520. 

  1520. <td class="tabledata">0.0074 (9)</td>
    1521. 

  1521. </tr>
    1522. 

  1522. 

  1523. <tr>
    1524. 

  1524. <td class="tabledata">O1</td>
    1525. 

  1525. <td class="tabledata">0.0580 (10)</td>
    1526. 

  1526. <td class="tabledata">0.1020 (15)</td>
    1527. 

  1527. <td class="tabledata">0.0363 (9)</td>
    1528. 

  1528. <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (10)</td>
    1529. 

  1529. <td class="tabledata">0.0116 (8)</td>
    1530. 

  1530. <td class="tabledata">0.0123 (9)</td>
    1531. 

  1531. </tr>
    1532. 

  1532. 

  1533. <tr>
    1534. 

  1534. <td class="tabledata">O2</td>
    1535. 

  1535. <td class="tabledata">0.0705 (12)</td>
    1536. 

  1536. <td class="tabledata">0.0522 (11)</td>
    1537. 

  1537. <td class="tabledata">0.0911 (14)</td>
    1538. 

  1538. <td class="tabledata">0.0144 (9)</td>
    1539. 

  1539. <td class="tabledata">0.0202 (11)</td>
    1540. 

  1540. <td class="tabledata"><span style="font-family:Times">?</span>0.0008 (10)</td>
    1541. 

  1541. </tr>
    1542. 

  1542. 

  1543. <tr>
    1544. 

  1544. <td class="tabledata">S1</td>
    1545. 

  1545. <td class="tabledata">0.0510 (4)</td>
    1546. 

  1546. <td class="tabledata">0.0854 (6)</td>
    1547. 

  1547. <td class="tabledata">0.0405 (4)</td>
    1548. 

  1548. <td class="tabledata"><span style="font-family:Times">?</span>0.0052 (3)</td>
    1549. 

  1549. <td class="tabledata">0.0131 (3)</td>
    1550. 

  1550. <td class="tabledata"><span style="font-family:Times">?</span>0.0096 (3)</td>
    1551. 

  1551. </tr>
    1552. 

  1552. </table>
    1553. 

  1553. </div>
    1554. 

  1554. 

  1555. <!-- endtablewrapadpsdiv -->
    1556. 

  1556. <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
    1557. 

  1557. parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    1558. 

  1558. <!-- endtoplinkspan --><!-- startgeom -->
    1559. 

  1559. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1560. 

  1560. <colgroup span="4">
    1561. 

  1561. <col width="30%"/>
    1562. 

  1562. <col width="20%"/>
    1563. 

  1563. <col width="30%"/>
    1564. 

  1564. <col width="20%"/></colgroup>
    1565. 

  1565. 

  1566. <tr>
    1567. 

  1567. <td width="30%" class="tabledata">C1-C2</td>
    1568. 

  1568. <td width="20%" class="tabledata">1.400 (3)</td>
    1569. 

  1569. <td width="30%" class="tabledata">C13-H13D</td>
    1570. 

  1570. <td width="20%" class="tabledata">0.9700</td>
    1571. 

  1571. </tr>
    1572. 

  1572. 

  1573. <tr>
    1574. 

  1574. <td width="30%" class="tabledata">C1-C6</td>
    1575. 

  1575. <td width="20%" class="tabledata">1.404 (3)</td>
    1576. 

  1576. <td width="30%" class="tabledata">C14-C15</td>
    1577. 

  1577. <td width="20%" class="tabledata">1.527 (7)</td>
    1578. 

  1578. </tr>
    1579. 

  1579. 

  1580. <tr>
    1581. 

  1581. <td width="30%" class="tabledata">C1-C7</td>
    1582. 

  1582. <td width="20%" class="tabledata">1.431 (3)</td>
    1583. 

  1583. <td width="30%" class="tabledata">C14-H14A</td>
    1584. 

  1584. <td width="20%" class="tabledata">0.9700</td>
    1585. 

  1585. </tr>
    1586. 

  1586. 

  1587. <tr>
    1588. 

  1588. <td width="30%" class="tabledata">C2-C3</td>
    1589. 

  1589. <td width="20%" class="tabledata">1.375 (4)</td>
    1590. 

  1590. <td width="30%" class="tabledata">C14-H14B</td>
    1591. 

  1591. <td width="20%" class="tabledata">0.9700</td>
    1592. 

  1592. </tr>
    1593. 

  1593. 

  1594. <tr>
    1595. 

  1595. <td width="30%" class="tabledata">C2-H2</td>
    1596. 

  1596. <td width="20%" class="tabledata">0.9300</td>
    1597. 

  1597. <td width="30%" class="tabledata">C15-C16</td>
    1598. 

  1598. <td width="20%" class="tabledata">1.482 (8)</td>
    1599. 

  1599. </tr>
    1600. 

  1600. 

  1601. <tr>
    1602. 

  1602. <td width="30%" class="tabledata">C3-C4</td>
    1603. 

  1603. <td width="20%" class="tabledata">1.383 (4)</td>
    1604. 

  1604. <td width="30%" class="tabledata">C15-H15A</td>
    1605. 

  1605. <td width="20%" class="tabledata">0.9700</td>
    1606. 

  1606. </tr>
    1607. 

  1607. 

  1608. <tr>
    1609. 

  1609. <td width="30%" class="tabledata">C3-H3</td>
    1610. 

  1610. <td width="20%" class="tabledata">0.9300</td>
    1611. 

  1611. <td width="30%" class="tabledata">C15-H15B</td>
    1612. 

  1612. <td width="20%" class="tabledata">0.9700</td>
    1613. 

  1613. </tr>
    1614. 

  1614. 

  1615. <tr>
    1616. 

  1616. <td width="30%" class="tabledata">C4-C5</td>
    1617. 

  1617. <td width="20%" class="tabledata">1.374 (3)</td>
    1618. 

  1618. <td width="30%" class="tabledata">C16-H16A</td>
    1619. 

  1619. <td width="20%" class="tabledata">0.9600</td>
    1620. 

  1620. </tr>
    1621. 

  1621. 

  1622. <tr>
    1623. 

  1623. <td width="30%" class="tabledata">C4-H4</td>
    1624. 

  1624. <td width="20%" class="tabledata">0.9300</td>
    1625. 

  1625. <td width="30%" class="tabledata">C16-H16B</td>
    1626. 

  1626. <td width="20%" class="tabledata">0.9600</td>
    1627. 

  1627. </tr>
    1628. 

  1628. 

  1629. <tr>
    1630. 

  1630. <td width="30%" class="tabledata">C5-C6</td>
    1631. 

  1631. <td width="20%" class="tabledata">1.385 (3)</td>
    1632. 

  1632. <td width="30%" class="tabledata">C16-H16C</td>
    1633. 

  1633. <td width="20%" class="tabledata">0.9600</td>
    1634. 

  1634. </tr>
    1635. 

  1635. 

  1636. <tr>
    1637. 

  1637. <td width="30%" class="tabledata">C5-H5</td>
    1638. 

  1638. <td width="20%" class="tabledata">0.9300</td>
    1639. 

  1639. <td width="30%" class="tabledata">C14'-C15'</td>
    1640. 

  1640. <td width="20%" class="tabledata">1.564 (9)</td>
    1641. 

  1641. </tr>
    1642. 

  1642. 

  1643. <tr>
    1644. 

  1644. <td width="30%" class="tabledata">C6-S1</td>
    1645. 

  1645. <td width="20%" class="tabledata">1.743 (2)</td>
    1646. 

  1646. <td width="30%" class="tabledata">C14'-H14C</td>
    1647. 

  1647. <td width="20%" class="tabledata">0.9700</td>
    1648. 

  1648. </tr>
    1649. 

  1649. 

  1650. <tr>
    1651. 

  1651. <td width="30%" class="tabledata">C7-N1</td>
    1652. 

  1652. <td width="20%" class="tabledata">1.373 (3)</td>
    1653. 

  1653. <td width="30%" class="tabledata">C14'-H14D</td>
    1654. 

  1654. <td width="20%" class="tabledata">0.9700</td>
    1655. 

  1655. </tr>
    1656. 

  1656. 

  1657. <tr>
    1658. 

  1658. <td width="30%" class="tabledata">C7-C8</td>
    1659. 

  1659. <td width="20%" class="tabledata">1.385 (3)</td>
    1660. 

  1660. <td width="30%" class="tabledata">C15'-C16'</td>
    1661. 

  1661. <td width="20%" class="tabledata">1.506 (9)</td>
    1662. 

  1662. </tr>
    1663. 

  1663. 

  1664. <tr>
    1665. 

  1665. <td width="30%" class="tabledata">C8-C9</td>
    1666. 

  1666. <td width="20%" class="tabledata">1.426 (3)</td>
    1667. 

  1667. <td width="30%" class="tabledata">C15'-H15C</td>
    1668. 

  1668. <td width="20%" class="tabledata">0.9700</td>
    1669. 

  1669. </tr>
    1670. 

  1670. 

  1671. <tr>
    1672. 

  1672. <td width="30%" class="tabledata">C8-S1</td>
    1673. 

  1673. <td width="20%" class="tabledata">1.732 (2)</td>
    1674. 

  1674. <td width="30%" class="tabledata">C15'-H15D</td>
    1675. 

  1675. <td width="20%" class="tabledata">0.9700</td>
    1676. 

  1676. </tr>
    1677. 

  1677. 

  1678. <tr>
    1679. 

  1679. <td width="30%" class="tabledata">C9-O1</td>
    1680. 

  1680. <td width="20%" class="tabledata">1.228 (3)</td>
    1681. 

  1681. <td width="30%" class="tabledata">C16'-H16D</td>
    1682. 

  1682. <td width="20%" class="tabledata">0.9600</td>
    1683. 

  1683. </tr>
    1684. 

  1684. 

  1685. <tr>
    1686. 

  1686. <td width="30%" class="tabledata">C9-N3</td>
    1687. 

  1687. <td width="20%" class="tabledata">1.398 (3)</td>
    1688. 

  1688. <td width="30%" class="tabledata">C16'-H16E</td>
    1689. 

  1689. <td width="20%" class="tabledata">0.9600</td>
    1690. 

  1690. </tr>
    1691. 

  1691. 

  1692. <tr>
    1693. 

  1693. <td width="30%" class="tabledata">C10-N1</td>
    1694. 

  1694. <td width="20%" class="tabledata">1.283 (3)</td>
    1695. 

  1695. <td width="30%" class="tabledata">C16'-H16F</td>
    1696. 

  1696. <td width="20%" class="tabledata">0.9600</td>
    1697. 

  1697. </tr>
    1698. 

  1698. 

  1699. <tr>
    1700. 

  1700. <td width="30%" class="tabledata">C10-N2</td>
    1701. 

  1701. <td width="20%" class="tabledata">1.372 (3)</td>
    1702. 

  1702. <td width="30%" class="tabledata">C17-C18</td>
    1703. 

  1703. <td width="20%" class="tabledata">1.503 (3)</td>
    1704. 

  1704. </tr>
    1705. 

  1705. 

  1706. <tr>
    1707. 

  1707. <td width="30%" class="tabledata">C10-N3</td>
    1708. 

  1708. <td width="20%" class="tabledata">1.377 (3)</td>
    1709. 

  1709. <td width="30%" class="tabledata">C17-H17A</td>
    1710. 

  1710. <td width="20%" class="tabledata">0.9700</td>
    1711. 

  1711. </tr>
    1712. 

  1712. 

  1713. <tr>
    1714. 

  1714. <td width="30%" class="tabledata">C11-O2</td>
    1715. 

  1715. <td width="20%" class="tabledata">1.207 (3)</td>
    1716. 

  1716. <td width="30%" class="tabledata">C17-H17B</td>
    1717. 

  1717. <td width="20%" class="tabledata">0.9700</td>
    1718. 

  1718. </tr>
    1719. 

  1719. 

  1720. <tr>
    1721. 

  1721. <td width="30%" class="tabledata">C11-N2</td>
    1722. 

  1722. <td width="20%" class="tabledata">1.377 (3)</td>
    1723. 

  1723. <td width="30%" class="tabledata">C18-C23</td>
    1724. 

  1724. <td width="20%" class="tabledata">1.386 (3)</td>
    1725. 

  1725. </tr>
    1726. 

  1726. 

  1727. <tr>
    1728. 

  1728. <td width="30%" class="tabledata">C11-C12</td>
    1729. 

  1729. <td width="20%" class="tabledata">1.518 (4)</td>
    1730. 

  1730. <td width="30%" class="tabledata">C18-C19</td>
    1731. 

  1731. <td width="20%" class="tabledata">1.389 (3)</td>
    1732. 

  1732. </tr>
    1733. 

  1733. 

  1734. <tr>
    1735. 

  1735. <td width="30%" class="tabledata">C12-N3</td>
    1736. 

  1736. <td width="20%" class="tabledata">1.463 (3)</td>
    1737. 

  1737. <td width="30%" class="tabledata">C19-C20</td>
    1738. 

  1738. <td width="20%" class="tabledata">1.374 (3)</td>
    1739. 

  1739. </tr>
    1740. 

  1740. 

  1741. <tr>
    1742. 

  1742. <td width="30%" class="tabledata">C12-C17</td>
    1743. 

  1743. <td width="20%" class="tabledata">1.529 (3)</td>
    1744. 

  1744. <td width="30%" class="tabledata">C19-H19</td>
    1745. 

  1745. <td width="20%" class="tabledata">0.9300</td>
    1746. 

  1746. </tr>
    1747. 

  1747. 

  1748. <tr>
    1749. 

  1749. <td width="30%" class="tabledata">C12-H12</td>
    1750. 

  1750. <td width="20%" class="tabledata">0.9800</td>
    1751. 

  1751. <td width="30%" class="tabledata">C20-C21</td>
    1752. 

  1752. <td width="20%" class="tabledata">1.377 (3)</td>
    1753. 

  1753. </tr>
    1754. 

  1754. 

  1755. <tr>
    1756. 

  1756. <td width="30%" class="tabledata">C13-N2</td>
    1757. 

  1757. <td width="20%" class="tabledata">1.466 (3)</td>
    1758. 

  1758. <td width="30%" class="tabledata">C20-H20</td>
    1759. 

  1759. <td width="20%" class="tabledata">0.9300</td>
    1760. 

  1760. </tr>
    1761. 

  1761. 

  1762. <tr>
    1763. 

  1763. <td width="30%" class="tabledata">C13-C14'</td>
    1764. 

  1764. <td width="20%" class="tabledata">1.498 (9)</td>
    1765. 

  1765. <td width="30%" class="tabledata">C21-C22</td>
    1766. 

  1766. <td width="20%" class="tabledata">1.371 (4)</td>
    1767. 

  1767. </tr>
    1768. 

  1768. 

  1769. <tr>
    1770. 

  1770. <td width="30%" class="tabledata">C13-C14</td>
    1771. 

  1771. <td width="20%" class="tabledata">1.519 (7)</td>
    1772. 

  1772. <td width="30%" class="tabledata">C21-H21</td>
    1773. 

  1773. <td width="20%" class="tabledata">0.9300</td>
    1774. 

  1774. </tr>
    1775. 

  1775. 

  1776. <tr>
    1777. 

  1777. <td width="30%" class="tabledata">C13-H13A</td>
    1778. 

  1778. <td width="20%" class="tabledata">0.9700</td>
    1779. 

  1779. <td width="30%" class="tabledata">C22-C23</td>
    1780. 

  1780. <td width="20%" class="tabledata">1.385 (4)</td>
    1781. 

  1781. </tr>
    1782. 

  1782. 

  1783. <tr>
    1784. 

  1784. <td width="30%" class="tabledata">C13-H13B</td>
    1785. 

  1785. <td width="20%" class="tabledata">0.9700</td>
    1786. 

  1786. <td width="30%" class="tabledata">C22-H22</td>
    1787. 

  1787. <td width="20%" class="tabledata">0.9300</td>
    1788. 

  1788. </tr>
    1789. 

  1789. 

  1790. <tr>
    1791. 

  1791. <td width="30%" class="tabledata">C13-H13C</td>
    1792. 

  1792. <td width="20%" class="tabledata">0.9700</td>
    1793. 

  1793. <td width="30%" class="tabledata">C23-H23</td>
    1794. 

  1794. <td width="20%" class="tabledata">0.9300</td>
    1795. 

  1795. </tr>
    1796. 

  1796. 

  1797. <tr>
    1798. 

  1798. <td width="25%" class="tabledata"/>
    1799. 

  1799. <td width="25%" class="tabledata"/>
    1800. 

  1800. <td width="25%" class="tabledata"/>
    1801. 

  1801. <td width="25%" class="tabledata"/>
    1802. 

  1802. </tr>
    1803. 

  1803. 

  1804. <tr>
    1805. 

  1805. <td width="30%" class="tabledata">C2-C1-C6</td>
    1806. 

  1806. <td width="20%" class="tabledata">119.1 (2)</td>
    1807. 

  1807. <td width="30%" class="tabledata">C13-C14-H14A</td>
    1808. 

  1808. <td width="20%" class="tabledata">108.6</td>
    1809. 

  1809. </tr>
    1810. 

  1810. 

  1811. <tr>
    1812. 

  1812. <td width="30%" class="tabledata">C2-C1-C7</td>
    1813. 

  1813. <td width="20%" class="tabledata">129.1 (2)</td>
    1814. 

  1814. <td width="30%" class="tabledata">C15-C14-H14A</td>
    1815. 

  1815. <td width="20%" class="tabledata">108.6</td>
    1816. 

  1816. </tr>
    1817. 

  1817. 

  1818. <tr>
    1819. 

  1819. <td width="30%" class="tabledata">C6-C1-C7</td>
    1820. 

  1820. <td width="20%" class="tabledata">111.7 (2)</td>
    1821. 

  1821. <td width="30%" class="tabledata">C13-C14-H14B</td>
    1822. 

  1822. <td width="20%" class="tabledata">108.6</td>
    1823. 

  1823. </tr>
    1824. 

  1824. 

  1825. <tr>
    1826. 

  1826. <td width="30%" class="tabledata">C3-C2-C1</td>
    1827. 

  1827. <td width="20%" class="tabledata">119.1 (2)</td>
    1828. 

  1828. <td width="30%" class="tabledata">C15-C14-H14B</td>
    1829. 

  1829. <td width="20%" class="tabledata">108.6</td>
    1830. 

  1830. </tr>
    1831. 

  1831. 

  1832. <tr>
    1833. 

  1833. <td width="30%" class="tabledata">C3-C2-H2</td>
    1834. 

  1834. <td width="20%" class="tabledata">120.5</td>
    1835. 

  1835. <td width="30%" class="tabledata">H14A-C14-H14B</td>
    1836. 

  1836. <td width="20%" class="tabledata">107.6</td>
    1837. 

  1837. </tr>
    1838. 

  1838. 

  1839. <tr>
    1840. 

  1840. <td width="30%" class="tabledata">C1-C2-H2</td>
    1841. 

  1841. <td width="20%" class="tabledata">120.5</td>
    1842. 

  1842. <td width="30%" class="tabledata">C16-C15-C14</td>
    1843. 

  1843. <td width="20%" class="tabledata">112.8 (6)</td>
    1844. 

  1844. </tr>
    1845. 

  1845. 

  1846. <tr>
    1847. 

  1847. <td width="30%" class="tabledata">C2-C3-C4</td>
    1848. 

  1848. <td width="20%" class="tabledata">120.8 (2)</td>
    1849. 

  1849. <td width="30%" class="tabledata">C16-C15-H15A</td>
    1850. 

  1850. <td width="20%" class="tabledata">109.0</td>
    1851. 

  1851. </tr>
    1852. 

  1852. 

  1853. <tr>
    1854. 

  1854. <td width="30%" class="tabledata">C2-C3-H3</td>
    1855. 

  1855. <td width="20%" class="tabledata">119.6</td>
    1856. 

  1856. <td width="30%" class="tabledata">C14-C15-H15A</td>
    1857. 

  1857. <td width="20%" class="tabledata">109.0</td>
    1858. 

  1858. </tr>
    1859. 

  1859. 

  1860. <tr>
    1861. 

  1861. <td width="30%" class="tabledata">C4-C3-H3</td>
    1862. 

  1862. <td width="20%" class="tabledata">119.6</td>
    1863. 

  1863. <td width="30%" class="tabledata">C16-C15-H15B</td>
    1864. 

  1864. <td width="20%" class="tabledata">109.0</td>
    1865. 

  1865. </tr>
    1866. 

  1866. 

  1867. <tr>
    1868. 

  1868. <td width="30%" class="tabledata">C5-C4-C3</td>
    1869. 

  1869. <td width="20%" class="tabledata">121.5 (2)</td>
    1870. 

  1870. <td width="30%" class="tabledata">C14-C15-H15B</td>
    1871. 

  1871. <td width="20%" class="tabledata">109.0</td>
    1872. 

  1872. </tr>
    1873. 

  1873. 

  1874. <tr>
    1875. 

  1875. <td width="30%" class="tabledata">C5-C4-H4</td>
    1876. 

  1876. <td width="20%" class="tabledata">119.3</td>
    1877. 

  1877. <td width="30%" class="tabledata">H15A-C15-H15B</td>
    1878. 

  1878. <td width="20%" class="tabledata">107.8</td>
    1879. 

  1879. </tr>
    1880. 

  1880. 

  1881. <tr>
    1882. 

  1882. <td width="30%" class="tabledata">C3-C4-H4</td>
    1883. 

  1883. <td width="20%" class="tabledata">119.3</td>
    1884. 

  1884. <td width="30%" class="tabledata">C15-C16-H16A</td>
    1885. 

  1885. <td width="20%" class="tabledata">109.5</td>
    1886. 

  1886. </tr>
    1887. 

  1887. 

  1888. <tr>
    1889. 

  1889. <td width="30%" class="tabledata">C4-C5-C6</td>
    1890. 

  1890. <td width="20%" class="tabledata">118.2 (2)</td>
    1891. 

  1891. <td width="30%" class="tabledata">C15-C16-H16B</td>
    1892. 

  1892. <td width="20%" class="tabledata">109.5</td>
    1893. 

  1893. </tr>
    1894. 

  1894. 

  1895. <tr>
    1896. 

  1896. <td width="30%" class="tabledata">C4-C5-H5</td>
    1897. 

  1897. <td width="20%" class="tabledata">120.9</td>
    1898. 

  1898. <td width="30%" class="tabledata">H16A-C16-H16B</td>
    1899. 

  1899. <td width="20%" class="tabledata">109.5</td>
    1900. 

  1900. </tr>
    1901. 

  1901. 

  1902. <tr>
    1903. 

  1903. <td width="30%" class="tabledata">C6-C5-H5</td>
    1904. 

  1904. <td width="20%" class="tabledata">120.9</td>
    1905. 

  1905. <td width="30%" class="tabledata">C15-C16-H16C</td>
    1906. 

  1906. <td width="20%" class="tabledata">109.5</td>
    1907. 

  1907. </tr>
    1908. 

  1908. 

  1909. <tr>
    1910. 

  1910. <td width="30%" class="tabledata">C5-C6-C1</td>
    1911. 

  1911. <td width="20%" class="tabledata">121.3 (2)</td>
    1912. 

  1912. <td width="30%" class="tabledata">H16A-C16-H16C</td>
    1913. 

  1913. <td width="20%" class="tabledata">109.5</td>
    1914. 

  1914. </tr>
    1915. 

  1915. 

  1916. <tr>
    1917. 

  1917. <td width="30%" class="tabledata">C5-C6-S1</td>
    1918. 

  1918. <td width="20%" class="tabledata">126.4 (2)</td>
    1919. 

  1919. <td width="30%" class="tabledata">H16B-C16-H16C</td>
    1920. 

  1920. <td width="20%" class="tabledata">109.5</td>
    1921. 

  1921. </tr>
    1922. 

  1922. 

  1923. <tr>
    1924. 

  1924. <td width="30%" class="tabledata">C1-C6-S1</td>
    1925. 

  1925. <td width="20%" class="tabledata">112.37 (18)</td>
    1926. 

  1926. <td width="30%" class="tabledata">C13-C14'-C15'</td>
    1927. 

  1927. <td width="20%" class="tabledata">103.8 (7)</td>
    1928. 

  1928. </tr>
    1929. 

  1929. 

  1930. <tr>
    1931. 

  1931. <td width="30%" class="tabledata">N1-C7-C8</td>
    1932. 

  1932. <td width="20%" class="tabledata">123.9 (2)</td>
    1933. 

  1933. <td width="30%" class="tabledata">C13-C14'-H14C</td>
    1934. 

  1934. <td width="20%" class="tabledata">111.0</td>
    1935. 

  1935. </tr>
    1936. 

  1936. 

  1937. <tr>
    1938. 

  1938. <td width="30%" class="tabledata">N1-C7-C1</td>
    1939. 

  1939. <td width="20%" class="tabledata">124.2 (2)</td>
    1940. 

  1940. <td width="30%" class="tabledata">C15'-C14'-H14C</td>
    1941. 

  1941. <td width="20%" class="tabledata">111.0</td>
    1942. 

  1942. </tr>
    1943. 

  1943. 

  1944. <tr>
    1945. 

  1945. <td width="30%" class="tabledata">C8-C7-C1</td>
    1946. 

  1946. <td width="20%" class="tabledata">111.9 (2)</td>
    1947. 

  1947. <td width="30%" class="tabledata">C13-C14'-H14D</td>
    1948. 

  1948. <td width="20%" class="tabledata">111.0</td>
    1949. 

  1949. </tr>
    1950. 

  1950. 

  1951. <tr>
    1952. 

  1952. <td width="30%" class="tabledata">C7-C8-C9</td>
    1953. 

  1953. <td width="20%" class="tabledata">122.0 (2)</td>
    1954. 

  1954. <td width="30%" class="tabledata">C15'-C14'-H14D</td>
    1955. 

  1955. <td width="20%" class="tabledata">111.0</td>
    1956. 

  1956. </tr>
    1957. 

  1957. 

  1958. <tr>
    1959. 

  1959. <td width="30%" class="tabledata">C7-C8-S1</td>
    1960. 

  1960. <td width="20%" class="tabledata">113.44 (18)</td>
    1961. 

  1961. <td width="30%" class="tabledata">H14C-C14'-H14D</td>
    1962. 

  1962. <td width="20%" class="tabledata">109.0</td>
    1963. 

  1963. </tr>
    1964. 

  1964. 

  1965. <tr>
    1966. 

  1966. <td width="30%" class="tabledata">C9-C8-S1</td>
    1967. 

  1967. <td width="20%" class="tabledata">124.51 (17)</td>
    1968. 

  1968. <td width="30%" class="tabledata">C16'-C15'-C14'</td>
    1969. 

  1969. <td width="20%" class="tabledata">104.6 (7)</td>
    1970. 

  1970. </tr>
    1971. 

  1971. 

  1972. <tr>
    1973. 

  1973. <td width="30%" class="tabledata">O1-C9-N3</td>
    1974. 

  1974. <td width="20%" class="tabledata">121.5 (2)</td>
    1975. 

  1975. <td width="30%" class="tabledata">C16'-C15'-H15C</td>
    1976. 

  1976. <td width="20%" class="tabledata">110.8</td>
    1977. 

  1977. </tr>
    1978. 

  1978. 

  1979. <tr>
    1980. 

  1980. <td width="30%" class="tabledata">O1-C9-C8</td>
    1981. 

  1981. <td width="20%" class="tabledata">127.5 (2)</td>
    1982. 

  1982. <td width="30%" class="tabledata">C14'-C15'-H15C</td>
    1983. 

  1983. <td width="20%" class="tabledata">110.8</td>
    1984. 

  1984. </tr>
    1985. 

  1985. 

  1986. <tr>
    1987. 

  1987. <td width="30%" class="tabledata">N3-C9-C8</td>
    1988. 

  1988. <td width="20%" class="tabledata">110.96 (19)</td>
    1989. 

  1989. <td width="30%" class="tabledata">C16'-C15'-H15D</td>
    1990. 

  1990. <td width="20%" class="tabledata">110.8</td>
    1991. 

  1991. </tr>
    1992. 

  1992. 

  1993. <tr>
    1994. 

  1994. <td width="30%" class="tabledata">N1-C10-N2</td>
    1995. 

  1995. <td width="20%" class="tabledata">124.6 (2)</td>
    1996. 

  1996. <td width="30%" class="tabledata">C14'-C15'-H15D</td>
    1997. 

  1997. <td width="20%" class="tabledata">110.8</td>
    1998. 

  1998. </tr>
    1999. 

  1999. 

  2000. <tr>
    2001. 

  2001. <td width="30%" class="tabledata">N1-C10-N3</td>
    2002. 

  2002. <td width="20%" class="tabledata">127.2 (2)</td>
    2003. 

  2003. <td width="30%" class="tabledata">H15C-C15'-H15D</td>
    2004. 

  2004. <td width="20%" class="tabledata">108.9</td>
    2005. 

  2005. </tr>
    2006. 

  2006. 

  2007. <tr>
    2008. 

  2008. <td width="30%" class="tabledata">N2-C10-N3</td>
    2009. 

  2009. <td width="20%" class="tabledata">108.2 (2)</td>
    2010. 

  2010. <td width="30%" class="tabledata">C18-C17-C12</td>
    2011. 

  2011. <td width="20%" class="tabledata">116.25 (18)</td>
    2012. 

  2012. </tr>
    2013. 

  2013. 

  2014. <tr>
    2015. 

  2015. <td width="30%" class="tabledata">O2-C11-N2</td>
    2016. 

  2016. <td width="20%" class="tabledata">126.1 (3)</td>
    2017. 

  2017. <td width="30%" class="tabledata">C18-C17-H17A</td>
    2018. 

  2018. <td width="20%" class="tabledata">108.2</td>
    2019. 

  2019. </tr>
    2020. 

  2020. 

  2021. <tr>
    2022. 

  2022. <td width="30%" class="tabledata">O2-C11-C12</td>
    2023. 

  2023. <td width="20%" class="tabledata">126.8 (2)</td>
    2024. 

  2024. <td width="30%" class="tabledata">C12-C17-H17A</td>
    2025. 

  2025. <td width="20%" class="tabledata">108.2</td>
    2026. 

  2026. </tr>
    2027. 

  2027. 

  2028. <tr>
    2029. 

  2029. <td width="30%" class="tabledata">N2-C11-C12</td>
    2030. 

  2030. <td width="20%" class="tabledata">107.1 (2)</td>
    2031. 

  2031. <td width="30%" class="tabledata">C18-C17-H17B</td>
    2032. 

  2032. <td width="20%" class="tabledata">108.2</td>
    2033. 

  2033. </tr>
    2034. 

  2034. 

  2035. <tr>
    2036. 

  2036. <td width="30%" class="tabledata">N3-C12-C11</td>
    2037. 

  2037. <td width="20%" class="tabledata">101.91 (19)</td>
    2038. 

  2038. <td width="30%" class="tabledata">C12-C17-H17B</td>
    2039. 

  2039. <td width="20%" class="tabledata">108.2</td>
    2040. 

  2040. </tr>
    2041. 

  2041. 

  2042. <tr>
    2043. 

  2043. <td width="30%" class="tabledata">N3-C12-C17</td>
    2044. 

  2044. <td width="20%" class="tabledata">116.3 (2)</td>
    2045. 

  2045. <td width="30%" class="tabledata">H17A-C17-H17B</td>
    2046. 

  2046. <td width="20%" class="tabledata">107.4</td>
    2047. 

  2047. </tr>
    2048. 

  2048. 

  2049. <tr>
    2050. 

  2050. <td width="30%" class="tabledata">C11-C12-C17</td>
    2051. 

  2051. <td width="20%" class="tabledata">112.8 (2)</td>
    2052. 

  2052. <td width="30%" class="tabledata">C23-C18-C19</td>
    2053. 

  2053. <td width="20%" class="tabledata">117.3 (2)</td>
    2054. 

  2054. </tr>
    2055. 

  2055. 

  2056. <tr>
    2057. 

  2057. <td width="30%" class="tabledata">N3-C12-H12</td>
    2058. 

  2058. <td width="20%" class="tabledata">108.5</td>
    2059. 

  2059. <td width="30%" class="tabledata">C23-C18-C17</td>
    2060. 

  2060. <td width="20%" class="tabledata">120.9 (2)</td>
    2061. 

  2061. </tr>
    2062. 

  2062. 

  2063. <tr>
    2064. 

  2064. <td width="30%" class="tabledata">C11-C12-H12</td>
    2065. 

  2065. <td width="20%" class="tabledata">108.5</td>
    2066. 

  2066. <td width="30%" class="tabledata">C19-C18-C17</td>
    2067. 

  2067. <td width="20%" class="tabledata">121.8 (2)</td>
    2068. 

  2068. </tr>
    2069. 

  2069. 

  2070. <tr>
    2071. 

  2071. <td width="30%" class="tabledata">C17-C12-H12</td>
    2072. 

  2072. <td width="20%" class="tabledata">108.5</td>
    2073. 

  2073. <td width="30%" class="tabledata">C20-C19-C18</td>
    2074. 

  2074. <td width="20%" class="tabledata">121.4 (2)</td>
    2075. 

  2075. </tr>
    2076. 

  2076. 

  2077. <tr>
    2078. 

  2078. <td width="30%" class="tabledata">N2-C13-C14'</td>
    2079. 

  2079. <td width="20%" class="tabledata">118.0 (5)</td>
    2080. 

  2080. <td width="30%" class="tabledata">C20-C19-H19</td>
    2081. 

  2081. <td width="20%" class="tabledata">119.3</td>
    2082. 

  2082. </tr>
    2083. 

  2083. 

  2084. <tr>
    2085. 

  2085. <td width="30%" class="tabledata">N2-C13-C14</td>
    2086. 

  2086. <td width="20%" class="tabledata">108.7 (3)</td>
    2087. 

  2087. <td width="30%" class="tabledata">C18-C19-H19</td>
    2088. 

  2088. <td width="20%" class="tabledata">119.3</td>
    2089. 

  2089. </tr>
    2090. 

  2090. 

  2091. <tr>
    2092. 

  2092. <td width="30%" class="tabledata">C14'-C13-C14</td>
    2093. 

  2093. <td width="20%" class="tabledata">18.3 (7)</td>
    2094. 

  2094. <td width="30%" class="tabledata">C19-C20-C21</td>
    2095. 

  2095. <td width="20%" class="tabledata">120.3 (2)</td>
    2096. 

  2096. </tr>
    2097. 

  2097. 

  2098. <tr>
    2099. 

  2099. <td width="30%" class="tabledata">N2-C13-H13A</td>
    2100. 

  2100. <td width="20%" class="tabledata">107.8</td>
    2101. 

  2101. <td width="30%" class="tabledata">C19-C20-H20</td>
    2102. 

  2102. <td width="20%" class="tabledata">119.9</td>
    2103. 

  2103. </tr>
    2104. 

  2104. 

  2105. <tr>
    2106. 

  2106. <td width="30%" class="tabledata">C14'-C13-H13A</td>
    2107. 

  2107. <td width="20%" class="tabledata">107.8</td>
    2108. 

  2108. <td width="30%" class="tabledata">C21-C20-H20</td>
    2109. 

  2109. <td width="20%" class="tabledata">119.9</td>
    2110. 

  2110. </tr>
    2111. 

  2111. 

  2112. <tr>
    2113. 

  2113. <td width="30%" class="tabledata">C14-C13-H13A</td>
    2114. 

  2114. <td width="20%" class="tabledata">126.0</td>
    2115. 

  2115. <td width="30%" class="tabledata">C22-C21-C20</td>
    2116. 

  2116. <td width="20%" class="tabledata">119.5 (3)</td>
    2117. 

  2117. </tr>
    2118. 

  2118. 

  2119. <tr>
    2120. 

  2120. <td width="30%" class="tabledata">N2-C13-H13B</td>
    2121. 

  2121. <td width="20%" class="tabledata">107.8</td>
    2122. 

  2122. <td width="30%" class="tabledata">C22-C21-H21</td>
    2123. 

  2123. <td width="20%" class="tabledata">120.2</td>
    2124. 

  2124. </tr>
    2125. 

  2125. 

  2126. <tr>
    2127. 

  2127. <td width="30%" class="tabledata">C14'-C13-H13B</td>
    2128. 

  2128. <td width="20%" class="tabledata">107.8</td>
    2129. 

  2129. <td width="30%" class="tabledata">C20-C21-H21</td>
    2130. 

  2130. <td width="20%" class="tabledata">120.2</td>
    2131. 

  2131. </tr>
    2132. 

  2132. 

  2133. <tr>
    2134. 

  2134. <td width="30%" class="tabledata">C14-C13-H13B</td>
    2135. 

  2135. <td width="20%" class="tabledata">97.9</td>
    2136. 

  2136. <td width="30%" class="tabledata">C21-C22-C23</td>
    2137. 

  2137. <td width="20%" class="tabledata">120.0 (2)</td>
    2138. 

  2138. </tr>
    2139. 

  2139. 

  2140. <tr>
    2141. 

  2141. <td width="30%" class="tabledata">H13A-C13-H13B</td>
    2142. 

  2142. <td width="20%" class="tabledata">107.1</td>
    2143. 

  2143. <td width="30%" class="tabledata">C21-C22-H22</td>
    2144. 

  2144. <td width="20%" class="tabledata">120.0</td>
    2145. 

  2145. </tr>
    2146. 

  2146. 

  2147. <tr>
    2148. 

  2148. <td width="30%" class="tabledata">N2-C13-H13C</td>
    2149. 

  2149. <td width="20%" class="tabledata">107.9</td>
    2150. 

  2150. <td width="30%" class="tabledata">C23-C22-H22</td>
    2151. 

  2151. <td width="20%" class="tabledata">120.0</td>
    2152. 

  2152. </tr>
    2153. 

  2153. 

  2154. <tr>
    2155. 

  2155. <td width="30%" class="tabledata">C14'-C13-H13C</td>
    2156. 

  2156. <td width="20%" class="tabledata">105.5</td>
    2157. 

  2157. <td width="30%" class="tabledata">C18-C23-C22</td>
    2158. 

  2158. <td width="20%" class="tabledata">121.4 (2)</td>
    2159. 

  2159. </tr>
    2160. 

  2160. 

  2161. <tr>
    2162. 

  2162. <td width="30%" class="tabledata">C14-C13-H13C</td>
    2163. 

  2163. <td width="20%" class="tabledata">123.7</td>
    2164. 

  2164. <td width="30%" class="tabledata">C18-C23-H23</td>
    2165. 

  2165. <td width="20%" class="tabledata">119.3</td>
    2166. 

  2166. </tr>
    2167. 

  2167. 

  2168. <tr>
    2169. 

  2169. <td width="30%" class="tabledata">H13A-C13-H13C</td>
    2170. 

  2170. <td width="20%" class="tabledata">2.9</td>
    2171. 

  2171. <td width="30%" class="tabledata">C22-C23-H23</td>
    2172. 

  2172. <td width="20%" class="tabledata">119.3</td>
    2173. 

  2173. </tr>
    2174. 

  2174. 

  2175. <tr>
    2176. 

  2176. <td width="30%" class="tabledata">H13B-C13-H13C</td>
    2177. 

  2177. <td width="20%" class="tabledata">109.7</td>
    2178. 

  2178. <td width="30%" class="tabledata">C10-N1-C7</td>
    2179. 

  2179. <td width="20%" class="tabledata">113.33 (18)</td>
    2180. 

  2180. </tr>
    2181. 

  2181. 

  2182. <tr>
    2183. 

  2183. <td width="30%" class="tabledata">N2-C13-H13D</td>
    2184. 

  2184. <td width="20%" class="tabledata">107.8</td>
    2185. 

  2185. <td width="30%" class="tabledata">C10-N2-C11</td>
    2186. 

  2186. <td width="20%" class="tabledata">111.9 (2)</td>
    2187. 

  2187. </tr>
    2188. 

  2188. 

  2189. <tr>
    2190. 

  2190. <td width="30%" class="tabledata">C14'-C13-H13D</td>
    2191. 

  2191. <td width="20%" class="tabledata">109.9</td>
    2192. 

  2192. <td width="30%" class="tabledata">C10-N2-C13</td>
    2193. 

  2193. <td width="20%" class="tabledata">122.7 (2)</td>
    2194. 

  2194. </tr>
    2195. 

  2195. 

  2196. <tr>
    2197. 

  2197. <td width="30%" class="tabledata">C14-C13-H13D</td>
    2198. 

  2198. <td width="20%" class="tabledata">100.5</td>
    2199. 

  2199. <td width="30%" class="tabledata">C11-N2-C13</td>
    2200. 

  2200. <td width="20%" class="tabledata">125.4 (2)</td>
    2201. 

  2201. </tr>
    2202. 

  2202. 

  2203. <tr>
    2204. 

  2204. <td width="30%" class="tabledata">H13A-C13-H13D</td>
    2205. 

  2205. <td width="20%" class="tabledata">104.6</td>
    2206. 

  2206. <td width="30%" class="tabledata">C10-N3-C9</td>
    2207. 

  2207. <td width="20%" class="tabledata">122.56 (19)</td>
    2208. 

  2208. </tr>
    2209. 

  2209. 

  2210. <tr>
    2211. 

  2211. <td width="30%" class="tabledata">H13B-C13-H13D</td>
    2212. 

  2212. <td width="20%" class="tabledata">2.8</td>
    2213. 

  2213. <td width="30%" class="tabledata">C10-N3-C12</td>
    2214. 

  2214. <td width="20%" class="tabledata">110.89 (19)</td>
    2215. 

  2215. </tr>
    2216. 

  2216. 

  2217. <tr>
    2218. 

  2218. <td width="30%" class="tabledata">H13C-C13-H13D</td>
    2219. 

  2219. <td width="20%" class="tabledata">107.2</td>
    2220. 

  2220. <td width="30%" class="tabledata">C9-N3-C12</td>
    2221. 

  2221. <td width="20%" class="tabledata">126.42 (18)</td>
    2222. 

  2222. </tr>
    2223. 

  2223. 

  2224. <tr>
    2225. 

  2225. <td width="30%" class="tabledata">C13-C14-C15</td>
    2226. 

  2226. <td width="20%" class="tabledata">114.6 (6)</td>
    2227. 

  2227. <td width="30%" class="tabledata">C8-S1-C6</td>
    2228. 

  2228. <td width="20%" class="tabledata">90.52 (11)</td>
    2229. 

  2229. </tr>
    2230. 

  2230. 

  2231. <tr>
    2232. 

  2232. <td width="25%" class="tabledata"/>
    2233. 

  2233. <td width="25%" class="tabledata"/>
    2234. 

  2234. <td width="25%" class="tabledata"/>
    2235. 

  2235. <td width="25%" class="tabledata"/>
    2236. 

  2236. </tr>
    2237. 

  2237. 

  2238. <tr>
    2239. 

  2239. <td width="30%" class="tabledata">C6-C1-C2-C3</td>
    2240. 

  2240. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.5 (3)</td>
    2241. 

  2241. <td width="30%" class="tabledata">C18-C19-C20-C21</td>
    2242. 

  2242. <td width="20%" class="tabledata">0.4 (4)</td>
    2243. 

  2243. </tr>
    2244. 

  2244. 

  2245. <tr>
    2246. 

  2246. <td width="30%" class="tabledata">C7-C1-C2-C3</td>
    2247. 

  2247. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.2 (2)</td>
    2248. 

  2248. <td width="30%" class="tabledata">C19-C20-C21-C22</td>
    2249. 

  2249. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.8 (4)</td>
    2250. 

  2250. </tr>
    2251. 

  2251. 

  2252. <tr>
    2253. 

  2253. <td width="30%" class="tabledata">C1-C2-C3-C4</td>
    2254. 

  2254. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.4 (4)</td>
    2255. 

  2255. <td width="30%" class="tabledata">C20-C21-C22-C23</td>
    2256. 

  2256. <td width="20%" class="tabledata">0.3 (4)</td>
    2257. 

  2257. </tr>
    2258. 

  2258. 

  2259. <tr>
    2260. 

  2260. <td width="30%" class="tabledata">C2-C3-C4-C5</td>
    2261. 

  2261. <td width="20%" class="tabledata">0.6 (4)</td>
    2262. 

  2262. <td width="30%" class="tabledata">C19-C18-C23-C22</td>
    2263. 

  2263. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.0 (3)</td>
    2264. 

  2264. </tr>
    2265. 

  2265. 

  2266. <tr>
    2267. 

  2267. <td width="30%" class="tabledata">C3-C4-C5-C6</td>
    2268. 

  2268. <td width="20%" class="tabledata">0.2 (4)</td>
    2269. 

  2269. <td width="30%" class="tabledata">C17-C18-C23-C22</td>
    2270. 

  2270. <td width="20%" class="tabledata">176.2 (2)</td>
    2271. 

  2271. </tr>
    2272. 

  2272. 

  2273. <tr>
    2274. 

  2274. <td width="30%" class="tabledata">C4-C5-C6-C1</td>
    2275. 

  2275. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.2 (4)</td>
    2276. 

  2276. <td width="30%" class="tabledata">C21-C22-C23-C18</td>
    2277. 

  2277. <td width="20%" class="tabledata">0.6 (4)</td>
    2278. 

  2278. </tr>
    2279. 

  2279. 

  2280. <tr>
    2281. 

  2281. <td width="30%" class="tabledata">C4-C5-C6-S1</td>
    2282. 

  2282. <td width="20%" class="tabledata">179.5 (2)</td>
    2283. 

  2283. <td width="30%" class="tabledata">N2-C10-N1-C7</td>
    2284. 

  2284. <td width="20%" class="tabledata">178.9 (2)</td>
    2285. 

  2285. </tr>
    2286. 

  2286. 

  2287. <tr>
    2288. 

  2288. <td width="30%" class="tabledata">C2-C1-C6-C5</td>
    2289. 

  2289. <td width="20%" class="tabledata">1.3 (3)</td>
    2290. 

  2290. <td width="30%" class="tabledata">N3-C10-N1-C7</td>
    2291. 

  2291. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.4 (3)</td>
    2292. 

  2292. </tr>
    2293. 

  2293. 

  2294. <tr>
    2295. 

  2295. <td width="30%" class="tabledata">C7-C1-C6-C5</td>
    2296. 

  2296. <td width="20%" class="tabledata">179.4 (2)</td>
    2297. 

  2297. <td width="30%" class="tabledata">C8-C7-N1-C10</td>
    2298. 

  2298. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.2 (3)</td>
    2299. 

  2299. </tr>
    2300. 

  2300. 

  2301. <tr>
    2302. 

  2302. <td width="30%" class="tabledata">C2-C1-C6-S1</td>
    2303. 

  2303. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.29 (18)</td>
    2304. 

  2304. <td width="30%" class="tabledata">C1-C7-N1-C10</td>
    2305. 

  2305. <td width="20%" class="tabledata">179.3 (2)</td>
    2306. 

  2306. </tr>
    2307. 

  2307. 

  2308. <tr>
    2309. 

  2309. <td width="30%" class="tabledata">C7-C1-C6-S1</td>
    2310. 

  2310. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.2 (2)</td>
    2311. 

  2311. <td width="30%" class="tabledata">N1-C10-N2-C11</td>
    2312. 

  2312. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>177.8 (2)</td>
    2313. 

  2313. </tr>
    2314. 

  2314. 

  2315. <tr>
    2316. 

  2316. <td width="30%" class="tabledata">C2-C1-C7-N1</td>
    2317. 

  2317. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>2.0 (4)</td>
    2318. 

  2318. <td width="30%" class="tabledata">N3-C10-N2-C11</td>
    2319. 

  2319. <td width="20%" class="tabledata">1.6 (3)</td>
    2320. 

  2320. </tr>
    2321. 

  2321. 

  2322. <tr>
    2323. 

  2323. <td width="30%" class="tabledata">C6-C1-C7-N1</td>
    2324. 

  2324. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.8 (2)</td>
    2325. 

  2325. <td width="30%" class="tabledata">N1-C10-N2-C13</td>
    2326. 

  2326. <td width="20%" class="tabledata">5.6 (4)</td>
    2327. 

  2327. </tr>
    2328. 

  2328. 

  2329. <tr>
    2330. 

  2330. <td width="30%" class="tabledata">C2-C1-C7-C8</td>
    2331. 

  2331. <td width="20%" class="tabledata">178.4 (2)</td>
    2332. 

  2332. <td width="30%" class="tabledata">N3-C10-N2-C13</td>
    2333. 

  2333. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>174.9 (2)</td>
    2334. 

  2334. </tr>
    2335. 

  2335. 

  2336. <tr>
    2337. 

  2337. <td width="30%" class="tabledata">C6-C1-C7-C8</td>
    2338. 

  2338. <td width="20%" class="tabledata">0.6 (3)</td>
    2339. 

  2339. <td width="30%" class="tabledata">O2-C11-N2-C10</td>
    2340. 

  2340. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.5 (2)</td>
    2341. 

  2341. </tr>
    2342. 

  2342. 

  2343. <tr>
    2344. 

  2344. <td width="30%" class="tabledata">N1-C7-C8-C9</td>
    2345. 

  2345. <td width="20%" class="tabledata">2.1 (4)</td>
    2346. 

  2346. <td width="30%" class="tabledata">C12-C11-N2-C10</td>
    2347. 

  2347. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.3 (3)</td>
    2348. 

  2348. </tr>
    2349. 

  2349. 

  2350. <tr>
    2351. 

  2351. <td width="30%" class="tabledata">C1-C7-C8-C9</td>
    2352. 

  2352. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.3 (2)</td>
    2353. 

  2353. <td width="30%" class="tabledata">O2-C11-N2-C13</td>
    2354. 

  2354. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>2.0 (4)</td>
    2355. 

  2355. </tr>
    2356. 

  2356. 

  2357. <tr>
    2358. 

  2358. <td width="30%" class="tabledata">N1-C7-C8-S1</td>
    2359. 

  2359. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.33 (17)</td>
    2360. 

  2360. <td width="30%" class="tabledata">C12-C11-N2-C13</td>
    2361. 

  2361. <td width="20%" class="tabledata">176.1 (2)</td>
    2362. 

  2362. </tr>
    2363. 

  2363. 

  2364. <tr>
    2365. 

  2365. <td width="30%" class="tabledata">C1-C7-C8-S1</td>
    2366. 

  2366. <td width="20%" class="tabledata">0.3 (3)</td>
    2367. 

  2367. <td width="30%" class="tabledata">C14'-C13-N2-C10</td>
    2368. 

  2368. <td width="20%" class="tabledata">69.0 (8)</td>
    2369. 

  2369. </tr>
    2370. 

  2370. 

  2371. <tr>
    2372. 

  2372. <td width="30%" class="tabledata">C7-C8-C9-O1</td>
    2373. 

  2373. <td width="20%" class="tabledata">178.4 (2)</td>
    2374. 

  2374. <td width="30%" class="tabledata">C14-C13-N2-C10</td>
    2375. 

  2375. <td width="20%" class="tabledata">86.1 (5)</td>
    2376. 

  2376. </tr>
    2377. 

  2377. 

  2378. <tr>
    2379. 

  2379. <td width="30%" class="tabledata">S1-C8-C9-O1</td>
    2380. 

  2380. <td width="20%" class="tabledata">0.0 (4)</td>
    2381. 

  2381. <td width="30%" class="tabledata">C14'-C13-N2-C11</td>
    2382. 

  2382. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>107.1 (8)</td>
    2383. 

  2383. </tr>
    2384. 

  2384. 

  2385. <tr>
    2386. 

  2386. <td width="30%" class="tabledata">C7-C8-C9-N3</td>
    2387. 

  2387. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.4 (3)</td>
    2388. 

  2388. <td width="30%" class="tabledata">C14-C13-N2-C11</td>
    2389. 

  2389. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>90.0 (5)</td>
    2390. 

  2390. </tr>
    2391. 

  2391. 

  2392. <tr>
    2393. 

  2393. <td width="30%" class="tabledata">S1-C8-C9-N3</td>
    2394. 

  2394. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.76 (16)</td>
    2395. 

  2395. <td width="30%" class="tabledata">N1-C10-N3-C9</td>
    2396. 

  2396. <td width="20%" class="tabledata">1.0 (4)</td>
    2397. 

  2397. </tr>
    2398. 

  2398. 

  2399. <tr>
    2400. 

  2400. <td width="30%" class="tabledata">O2-C11-C12-N3</td>
    2401. 

  2401. <td width="20%" class="tabledata">177.1 (2)</td>
    2402. 

  2402. <td width="30%" class="tabledata">N2-C10-N3-C9</td>
    2403. 

  2403. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.42 (19)</td>
    2404. 

  2404. </tr>
    2405. 

  2405. 

  2406. <tr>
    2407. 

  2407. <td width="30%" class="tabledata">N2-C11-C12-N3</td>
    2408. 

  2408. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.0 (2)</td>
    2409. 

  2409. <td width="30%" class="tabledata">N1-C10-N3-C12</td>
    2410. 

  2410. <td width="20%" class="tabledata">177.1 (2)</td>
    2411. 

  2411. </tr>
    2412. 

  2412. 

  2413. <tr>
    2414. 

  2414. <td width="30%" class="tabledata">O2-C11-C12-C17</td>
    2415. 

  2415. <td width="20%" class="tabledata">51.7 (3)</td>
    2416. 

  2416. <td width="30%" class="tabledata">N2-C10-N3-C12</td>
    2417. 

  2417. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>2.3 (2)</td>
    2418. 

  2418. </tr>
    2419. 

  2419. 

  2420. <tr>
    2421. 

  2421. <td width="30%" class="tabledata">N2-C11-C12-C17</td>
    2422. 

  2422. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>126.5 (2)</td>
    2423. 

  2423. <td width="30%" class="tabledata">O1-C9-N3-C10</td>
    2424. 

  2424. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.8 (2)</td>
    2425. 

  2425. </tr>
    2426. 

  2426. 

  2427. <tr>
    2428. 

  2428. <td width="30%" class="tabledata">N2-C13-C14-C15</td>
    2429. 

  2429. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>176.5 (5)</td>
    2430. 

  2430. <td width="30%" class="tabledata">C8-C9-N3-C10</td>
    2431. 

  2431. <td width="20%" class="tabledata">0.0 (3)</td>
    2432. 

  2432. </tr>
    2433. 

  2433. 

  2434. <tr>
    2435. 

  2435. <td width="30%" class="tabledata">C14'-C13-C14-C15</td>
    2436. 

  2436. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>53 (2)</td>
    2437. 

  2437. <td width="30%" class="tabledata">O1-C9-N3-C12</td>
    2438. 

  2438. <td width="20%" class="tabledata">4.7 (4)</td>
    2439. 

  2439. </tr>
    2440. 

  2440. 

  2441. <tr>
    2442. 

  2442. <td width="30%" class="tabledata">C13-C14-C15-C16</td>
    2443. 

  2443. <td width="20%" class="tabledata">71.4 (10)</td>
    2444. 

  2444. <td width="30%" class="tabledata">C8-C9-N3-C12</td>
    2445. 

  2445. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>175.5 (2)</td>
    2446. 

  2446. </tr>
    2447. 

  2447. 

  2448. <tr>
    2449. 

  2449. <td width="30%" class="tabledata">N2-C13-C14'-C15'</td>
    2450. 

  2450. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>172.5 (7)</td>
    2451. 

  2451. <td width="30%" class="tabledata">C11-C12-N3-C10</td>
    2452. 

  2452. <td width="20%" class="tabledata">2.0 (2)</td>
    2453. 

  2453. </tr>
    2454. 

  2454. 

  2455. <tr>
    2456. 

  2456. <td width="30%" class="tabledata">C14-C13-C14'-C15'</td>
    2457. 

  2457. <td width="20%" class="tabledata">124 (3)</td>
    2458. 

  2458. <td width="30%" class="tabledata">C17-C12-N3-C10</td>
    2459. 

  2459. <td width="20%" class="tabledata">125.1 (2)</td>
    2460. 

  2460. </tr>
    2461. 

  2461. 

  2462. <tr>
    2463. 

  2463. <td width="30%" class="tabledata">
    2464. 

  2464. C13-C14'-C15'-C16'</td>
    2465. 

  2465. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.4 (12)</td>
    2466. 

  2466. <td width="30%" class="tabledata">C11-C12-N3-C9</td>
    2467. 

  2467. <td width="20%" class="tabledata">177.9 (2)</td>
    2468. 

  2468. </tr>
    2469. 

  2469. 

  2470. <tr>
    2471. 

  2471. <td width="30%" class="tabledata">N3-C12-C17-C18</td>
    2472. 

  2472. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>52.3 (3)</td>
    2473. 

  2473. <td width="30%" class="tabledata">C17-C12-N3-C9</td>
    2474. 

  2474. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>59.0 (3)</td>
    2475. 

  2475. </tr>
    2476. 

  2476. 

  2477. <tr>
    2478. 

  2478. <td width="30%" class="tabledata">C11-C12-C17-C18</td>
    2479. 

  2479. <td width="20%" class="tabledata">65.0 (3)</td>
    2480. 

  2480. <td width="30%" class="tabledata">C7-C8-S1-C6</td>
    2481. 

  2481. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.82 (19)</td>
    2482. 

  2482. </tr>
    2483. 

  2483. 

  2484. <tr>
    2485. 

  2485. <td width="30%" class="tabledata">C12-C17-C18-C23</td>
    2486. 

  2486. <td width="20%" class="tabledata">109.3 (3)</td>
    2487. 

  2487. <td width="30%" class="tabledata">C9-C8-S1-C6</td>
    2488. 

  2488. <td width="20%" class="tabledata">177.7 (2)</td>
    2489. 

  2489. </tr>
    2490. 

  2490. 

  2491. <tr>
    2492. 

  2492. <td width="30%" class="tabledata">C12-C17-C18-C19</td>
    2493. 

  2493. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>73.6 (3)</td>
    2494. 

  2494. <td width="30%" class="tabledata">C5-C6-S1-C8</td>
    2495. 

  2495. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.5 (2)</td>
    2496. 

  2496. </tr>
    2497. 

  2497. 

  2498. <tr>
    2499. 

  2499. <td width="30%" class="tabledata">C23-C18-C19-C20</td>
    2500. 

  2500. <td width="20%" class="tabledata">0.5 (3)</td>
    2501. 

  2501. <td width="30%" class="tabledata">C1-C6-S1-C8</td>
    2502. 

  2502. <td width="20%" class="tabledata">1.17 (18)</td>
    2503. 

  2503. </tr>
    2504. 

  2504. 

  2505. <tr>
    2506. 

  2506. <td width="30%" class="tabledata">C17-C18-C19-C20</td>
    2507. 

  2507. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>176.7 (2)</td>
    2508. 

  2508. <td width="30%" class="tabledata"/>
    2509. 

  2509. <td width="20%" class="tabledata"/>
    2510. 

  2510. </tr>
    2511. 

  2511. </table>
    2512. 

  2512. </div>
    2513. 

  2513. 

  2514. <!-- endtablewrapgeomlongdiv -->
    2515. 

  2515. <div class="tablewraphbondslong"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3">Hydrogen-bond geometry (Å, °)</span>
    2516. 

  2516. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    2517. 

  2517. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    2518. 

  2518. <colgroup span="5">
    2519. 

  2519. <col width="40%"/>
    2520. 

  2520. <col width="15%"/>
    2521. 

  2521. <col width="15%"/>
    2522. 

  2522. <col width="15%"/>
    2523. 

  2523. <col width="15%"/></colgroup>
    2524. 

  2524. 

  2525. <tr>
    2526. 

  2526. <td width="40%" class="tabledata">
    2527. 

  2527. <i>D</i>-H···<i>A</i></td>
    2528. 

  2528. <td width="15%" class="tabledata"><i>D</i>-H</td>
    2529. 

  2529. <td width="15%" class="tabledata">H···<i>A</i></td>
    2530. 

  2530. <td width="15%" class="tabledata">
    2531. 

  2531. <i>D</i>···<i>A</i></td>
    2532. 

  2532. <td width="15%" class="tabledata">
    2533. 

  2533. <i>D</i>-H···<i>A</i></td>
    2534. 

  2534. </tr>
    2535. 

  2535. 

  2536. <tr>
    2537. 

  2537. <td width="40%" class="tabledata">
    2538. 

  2538. C4-H4···Cg5<sup>i</sup></td>
    2539. 

  2539. <td width="15%" class="tabledata">0.96</td>
    2540. 

  2540. <td width="15%" class="tabledata">2.81</td>
    2541. 

  2541. <td width="15%" class="tabledata">3.682 (3)</td>
    2542. 

  2542. <td width="15%" class="tabledata">156</td>
    2543. 

  2543. </tr>
    2544. 

  2544. </table>
    2545. 

  2545. 

  2546. <table style="table-layout:fixed" width="100%" class="noborder">
    2547. 

  2547. <tr>
    2548. 

  2548. <td class="tabledata">Symmetry codes: (i) ?<i>x</i>+1,
    2549. 

  2549. ?<i>y</i>+2, ?<i>z</i>.</td>
    2550. 

  2550. </tr>
    2551. 

  2551. </table>
    2552. 

  2552. </div>
    2553. 

  2553. 

  2554. <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp -->
    2555. 

  2555. <!-- startgeom --><!-- endgeom -->
    2556. 

  2556. <div class="tablewraphbondsshort"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
    2557. 

  2557. Hydrogen-bond geometry (Å, °)</span>
    2558. 

  2558. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    2559. 

  2559. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    2560. 

  2560. <colgroup span="5">
    2561. 

  2561. <col width="40%"/>
    2562. 

  2562. <col width="15%"/>
    2563. 

  2563. <col width="15%"/>
    2564. 

  2564. <col width="15%"/>
    2565. 

  2565. <col width="15%"/></colgroup>
    2566. 

  2566. 

  2567. <tr>
    2568. 

  2568. <td width="40%" class="tabledata">
    2569. 

  2569. <i>D</i>-H···<i>A</i></td>
    2570. 

  2570. <td width="15%" class="tabledata"><i>D</i>-H</td>
    2571. 

  2571. <td width="15%" class="tabledata">H···<i>A</i></td>
    2572. 

  2572. <td width="15%" class="tabledata">
    2573. 

  2573. <i>D</i>···<i>A</i></td>
    2574. 

  2574. <td width="15%" class="tabledata">
    2575. 

  2575. <i>D</i>-H···<i>A</i></td>
    2576. 

  2576. </tr>
    2577. 

  2577. 

  2578. <tr>
    2579. 

  2579. <td width="40%" class="tabledata">
    2580. 

  2580. C4-H4···Cg5<sup>i</sup></td>
    2581. 

  2581. <td width="15%" class="tabledata">0.96</td>
    2582. 

  2582. <td width="15%" class="tabledata">2.81</td>
    2583. 

  2583. <td width="15%" class="tabledata">3.682 (3)</td>
    2584. 

  2584. <td width="15%" class="tabledata">156</td>
    2585. 

  2585. </tr>
    2586. 

  2586. </table>
    2587. 

  2587. 

  2588. <table style="table-layout:fixed" width="100%" class="noborder">
    2589. 

  2589. <tr>
    2590. 

  2590. <td class="tabledata">Symmetry codes: (i) ?<i>x</i>+1,
    2591. 

  2591. ?<i>y</i>+2, ?<i>z</i>.</td>
    2592. 

  2592. </tr>
    2593. 

  2593. </table>
    2594. 

  2594. </div>
    2595. 

  2595. 

  2596. <!-- endtablewraphbondsshortdiv -->
    2597. 

  2597. </div>
    2598. 

  2598. 

  2599. <!-- enddatablockdiv --><a id="extratables" name="extratables"/>
    2600. 

  2600. 

  2601. 

  2602. <div class="acknowledgements"><a id="acknowledgements" name="acknowledgements"/> 
    2603. 

  2603. 

  2604. <div class="heading2">Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    2605. 

  2605. </div>
    2606. 

  2606. 

  2607. <!-- endheading2div -->
    2608. 

  2608. <p>We gratefully acknowledge financial support of this work by the
    2609. 

  2609. National Natural Science Foundation of China (project No.
    2610. 

  2610. 20102001).</p>
    2611. 

  2611. </div>
    2612. 

  2612. 

  2613. <!-- endacknowledgementsdiv -->
    2614. 

  2614. <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./at2501bdy.html#References">references</a></div>
    2615. 

  2615. 

  2616. <!-- endreferencesdiv -->
    2617. 

  2617. <div class="publreferences"><a id="publreferences" name="publreferences"/> 
    2618. 

  2618. 

  2619. <div class="heading2">References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    2620. 

  2620. </div>
    2621. 

  2621. 

  2622. <!-- endheading2div -->
    2623. 

  2623. <p>Bruker (2001). <i>SMART</i> (Version 5.628) and
    2624. 

  2624. <i>SAINT-Plus</i> (Version 6.45). Bruker AXS Inc., Madison,
    2625. 

  2625. Wisconsin, USA.<br/>
    2626. 

  2626. <br/>
    2627. 

  2627. Cao, M.-H., Xu, S.-Z. &amp; Hu, Y.-G. (2006). <i>Acta Cryst.</i>
    2628. 

  2628. E<b>62</b>, o1319-o1320.<br/>
    2629. 

  2629. <br/>
    2630. 

  2630. Ding, M. W., Xu, S. Z. &amp; Zhao, J. F. (2004). <i>J. Org.
    2631. 

  2631. Chem.</i> <b>69</b>, 8366-8371.<br/>
    2632. 

  2632. <br/>
    2633. 

  2633. Janiak, C. (2000). <i>J. Chem. Soc. Dalton Trans.</i> pp.
    2634. 

  2634. 3885-3896.<br/>
    2635. 

  2635. <br/>
    2636. 

  2636. Sheldrick, G. M. (1997). <i>SHELXL97</i> and <i>SHELXS97</i> .
    2637. 

  2637. University of Göttingen, Germany.<br/>
    2638. 

  2638. <br/>
    2639. 

  2639. Sheldrick, G. M. (2001). <i>SHELXTL.</i> Version 5.0. Bruker AXS
    2640. 

  2640. Inc., Madison, Wisconsin, USA.<br/>
    2641. 

  2641. <br/>
    2642. 

  2642. Sheldrick, G. M. (2003). <i>SADABS</i>. Version 2.10. Bruker
    2643. 

  2643. AXS,inc., Madison, Wisconsin, USA.<br/>
    2644. 

  2644. <br/>
    2645. 

  2645. Spek, A. L. (2003). <i>J. Appl. Cryst.</i> <b>36</b>, 7-13.<br/>
    2646. 

  2646. <br/>
    2647. 

  2647. Walter, H. (1999<i>a</i>). <i>Chem. Abstr</i>, <b>130</b>,
    2648. 

  2648. 237580e-?.<br/>
    2649. 

  2649. <br/>
    2650. 

  2650. Walter, H. (1999<i>b</i>). WO Patent No. 9 911 631.<br/>
    2651. 

  2651. <br/>
    2652. 

  2652. Xu, S.-Z., Cao, M.-H., Hu, Y.-G., Ding, M.-W. &amp; Xiao, W.-J.
    2653. 

  2653. (2005). <i>Acta Cryst.</i> E<b>61</b>, o2789-o2790.<br/>
    2654. 

  2654. <br/>
    2655. 

  2655. </p>
    2656. 

  2656. </div>
    2657. 

  2657. 

  2658. <!-- endpublreferencesdiv -->
    2659. 

  2659. <br/>
    2660. 

  2660. <br/>
    2661. 

  2661. <br/>
    2662. 

  2662. <br/>
    2663. 

  2663. <br/>
    2664. 

  2664. <br/>
    2665. 

  2665. <br/>
    2666. 

  2666. <br/>
    2667. 

  2667. <br/>
    2668. 

  2668. <br/>
    2669. 

  2669. <br/>
    2670. 

  2670. <br/>
    2671. 

  2671. <br/>
    2672. 

  2672. <br/>
    2673. 

  2673. <br/>
    2674. 

  2674. <br/>
    2675. 

  2675. <br/>
    2676. 

  2676. <br/>
    2677. 

  2677. <br/>
    2678. 

  2678. <br/>
    2679. 

  2679. <br/>
    2680. 

  2680. <br/>
    2681. 

  2681. <br/>
    2682. 

  2682. <br/>
    2683. 

  2683. <br/>
    2684. 

  2684. <br/>
    2685. 

  2685. <br/>
    2686. 

  2686. <br/>
    2687. 

  2687. <br/>
    2688. 

  2688. <br/>
    2689. 

  2689. <br/>
    2690. 

  2690. <br/>
    2691. 

  2691. <br/>
    2692. 

  2692. <br/>
    2693. 

  2693. <br/>
    2694. 

  2694. <br/>
    2695. 

  2695. <br/>
    2696. 

  2696. <br/>
    2697. 

  2697. <br/>
    2698. 

  2698. <br/>
    2699. 

  2699. <br/>
    2700. 

  2700. <br/>
    2701. 

  2701. <br/>
    2702. 

  2702. <br/>
    2703. 

  2703. <br/>
    2704. 

  2704. <script type="text/javascript">
    2705. 

  2705. var gaJsHost = (("https:" == document.location.protocol) ? "https://ssl." : "http://www.");
    2706. 

  2706. document.write(unescape("%3Cscript src='" + gaJsHost + "google-analytics.com/ga.js' type='text/javascript'%3E%3C/script%3E"));
    2707. 

  2707. </script>
    2708. 

  2708. 

  2709. <script type="text/javascript">
    2710. 

  2710. var pageTracker = _gat._getTracker("UA-187984-1");
    2711. 

  2711. pageTracker._trackPageview();
    2712. 

  2712. </script>
    2713. 

  2713. </body>
    2714. 

  2714. </html>

    2715. 

  2715.