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  29. <h1 class="suptitle">supplementary materials</h1>
  30. <br/>
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  34. <p class="scheme"><img src="./bi2319contents.gif" alt="bi2319 scheme"/></p>
  35. <div class="bibline">
  36. <p><i>Acta Cryst.</i> (2008). E<b>64</b>,
  37. o2488-o2489    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808039548">doi:10.1107/S1600536808039548</a>
  38. ]</p>
  39. </div>
  40. <h3>Ethyl
  41. 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
  42. monohydrate</h3>
  43. <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Das,%20U.">
  44. U. Das</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Chheda,%20S.B.">
  45. S. B. Chheda</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Pednekar,%20S.R.">
  46. S. R. Pednekar</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Karambelkar,%20N.P.">
  47. N. P. Karambelkar</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Guru%20Row,%20T.N.">
  48. T. N. . Guru Row</a></h3>
  49. <div class="abstract"><a id="abstract" name="abstract"/>
  50. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  51. </div>
  52. <!-- endheading2div -->
  53. <p>There are three formula units in the asymmetric unit of the
  54. title compound, C<span class="inf"><sub>14</sub></span>H<span class="inf"><sub>16</sub></span>N<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>4</sub></span>·H<span class="inf"><sub>2</sub></span>O. Molecules are linked by N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O
  55. hydrogen bonds into dimers with the common <span class="it"><i>R</i></span><span class="inf"><sub>2</sub></span><span class="sup"><sup>2</sup></span>(8) graph-set motif. Between dimers,
  56. single N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds are formed
  57. between the other N-H group of each pyrimidine ring and the
  58. hydroxyl groups. The water molecules accept O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds
  59. from the hydroxyl groups and donate hydrogen bonds to the ester
  60. groups.</p>
  61. </div>
  62. <!-- endabstractdiv -->
  63. <div class="contentslist">
  64. <ul>
  65. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
  66. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
  67. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
  68. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
  69. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
  70. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
  71. <li><a title="(I)" href="#chemicalname1">Ethyl
  72. 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
  73. monohydrate</a>
  74. <ul>
  75. <li><a title="Crystal data" href="#crystaldata1">Crystal
  76. data</a></li>
  77. <li><a title="Data collection" href="#datacollection1">Data
  78. collection</a></li>
  79. <li><a title="Refinement data" href="#refinementdata1">Refinement
  80. data</a></li>
  81. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
  82. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
  83. coordinates</a></li>
  84. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
  85. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
  86. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
  87. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
  88. </ul>
  89. </li>
  90. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
  91. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
  92. </ul>
  93. </div>
  94. <!-- endcontentslistdiv -->
  95. <div class="comment"><a id="comment" name="comment"/>
  96. <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  97. </div>
  98. <!-- endheading2div -->
  99. <p>Heterocyclic compounds containing the pyrimidine subunit have
  100. been found to have strong bioactivity especially as calcium
  101. antagonists. In addition, some of these compounds have also been
  102. found to exhibit antihypertensive, antiviral, anti-tumor,
  103. antibacterial and anti-inflammatory activity. They can also be
  104. potentially used in prevention of coronary artery spasm (Kappe,
  105. 2000). The title compound has been synthesized using a Biginelli
  106. reaction (Biginelli, 1891), a century-old multi-component reaction
  107. (MCR) used to design alkaloids with dihydropyrimidine cores (List,
  108. 2006; Mabry &amp; Ganem, 2006).</p>
  109. <p>The compound crystallizes in space group
  110. <i>P</i>2<sub>1</sub>/<i>c</i> with an unusual <i>Z</i> value of
  111. 12. A search of the Cambridge Structural Database (CSD) yielded
  112. only 275 structures having <i>Z</i> = 12, which is less than 0.5%
  113. of the 75,822 <i>P</i>2<sub>1</sub>/<i>c</i> structures. In each
  114. molecule in the asymmetric unit (Fig. 1), the tetrahydropyrimidine
  115. ring adopts a twist boat conformation [C29-N2-C30-C24 =
  116. -13.09°, C8-N4-C23-C32 = -14.55°, C38-N6-C33-C37 =
  117. 14.90°, C29-N1-C9-C24 = -21.8°, C8-N3-C34-C32 =
  118. -31.09°, C38-N5-C52-C37 = 28.07°]. The C-N bond lengths
  119. in the tetrahydropyrimidine ring (1.327 (3) to 1.473 (3)
  120. Å) are in accordance with those in similar structures. The
  121. mean plane of the pyrimidine ring is nearly perpendicular to the
  122. phenyl ring [C37-C52-N5 = 110.05°, C14-C34-N3 = 110.25°,
  123. C18-C9-N1 = 110.38°].</p>
  124. <p>The structure contains extensive intermolecular
  125. N-H···O hydrogen bonding (see Table). Atom N2 acts
  126. as a hydrogen-bond donor to O2 to form a centrosymmetric dimer
  127. centered at (1/2,1/2,1/2) with the common
  128. <i>R</i><sub>2</sub><sup>2</sup>(8) graph-set motif. Atom N6 acts
  129. as a hydrogen-bond donor to O6 and N4 acts as a donor to O10 to
  130. form another dimeric <i>R</i><sub>2</sub><sup>2</sup>(8) motif.
  131. However, such <i>R</i><sub>2</sub><sup>2</sup>(8) motifs are not
  132. generated <i>via</i> N1, N3 and N5. Instead, these N atoms form
  133. single N-H···O hydrogen bonds to hydroxyl groups: N1
  134. to O5, N3 to O9 and N5 to O1.</p>
  135. </div>
  136. <!-- endcommentdiv -->
  137. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/>
  138. <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  139. </div>
  140. <!-- endheading2div -->
  141. <p>For background literature concerning pyrimidine compounds and
  142. for synthesis details, see: Kappe (2000); Biginelli (1891); List
  143. (2006); Mabry &amp; Ganem (2006).</p>
  144. </div>
  145. <!-- endrelatedliteraturediv -->
  146. <div class="experimental"><a id="experimental" name="experimental"/>
  147. <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  148. </div>
  149. <!-- endheading2div -->
  150. <p>4-Hydroxybenzaldehyde (0.01 mol), ethyl acetoacetate (0.01 mol),
  151. urea (0.02 mol) and <i>p</i>-TSA (0.002 mol) were ground for 4-5
  152. min using a mortar and pestle. The initial syrupy reaction mixture
  153. solidified within 15 min. The solid was filtered, washed and
  154. recrystallized from a water-acetic acid mixture (yield 95%, m.p.
  155. 509-511 K).</p>
  156. <p><sup>1</sup>H NMR (DMSO):<span style="font-family:Times">?</span> 6.66 (<i>d</i>, 2H), 7.02
  157. (<i>d</i>, 2H), 1.07 (<i>t</i>, 2H), 3.98 (<i>q</i>, 2 H), 2.23
  158. (<i>s</i>, 3 H), 5.08 (<i>s</i>, 1 H), 7.58 (<i>s</i>, 1H), 9.08
  159. (<i>s</i>, 1H), 9.30 (<i>s</i>, 1H).</p>
  160. </div>
  161. <!-- endexperimentaldiv -->
  162. <div class="refinement"><a id="refinement" name="refinement"/>
  163. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  164. </div>
  165. <!-- endheading2div -->
  166. <p>H atoms bound to C atoms were placed geometrically and allowed
  167. to ride during subsequent refinement with C-H =
  168. 0.93 (3)-0.98 (3) Å and <i>U</i><sub>iso</sub>(H) =
  169. 1.2 or 1.5 <i>U</i><sub>eq</sub>(C). H atoms of the hydroxyl groups
  170. were placed geometrically with C-H = 0.82 Å and allowed to
  171. rotate around the C-O bond with <i>U</i><sub>iso</sub>(H) = 1.5
  172. <i>U</i><sub>eq</sub>(O). H atoms of the water molecules were
  173. located in difference Fourier maps and refined freely with
  174. isotropic displacement parameters.</p>
  175. </div>
  176. <!-- endrefinementdiv -->
  177. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/>
  178. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  179. </div>
  180. <!-- endheading2div -->
  181. <p>Data collection: <i>SMART</i> (Bruker, 2004); cell refinement:
  182. <i>SAINT</i> (Bruker, 2004); data reduction: <i>SAINT</i> (Bruker,
  183. 2004); program(s) used to solve structure: <i>SHELXS97</i>
  184. (Sheldrick, 2008); program(s) used to refine structure:
  185. <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>ORTEP-3
  186. for Windows</i> (Farrugia, 1999) and <i>CAMERON</i> (Watkin <i>et
  187. al.</i>, 1993); software used to prepare material for publication:
  188. <i>PLATON</i> (Spek, 2003).</p>
  189. </div>
  190. <!-- endcomputingdetailsdiv -->
  191. <div class="schemes"><a href="./bi2319scheme1.gif"/></div>
  192. <!-- endschemesdiv -->
  193. <div class="figures"><a id="figures" name="figures"/>
  194. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  195. </div>
  196. <!-- endheading2div -->
  197. <table style="table-layout:fixed" width="100%" class="nodecs">
  198. <colgroup span="2">
  199. <col width="110"/>
  200. <col/></colgroup>
  201. <tr>
  202. <td class="nodecs" align="center" width="110"><a href="./bi2319fig1.html"><img width="100" src="./bi2319fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
  203. <td class="nodecs" valign="middle">Fig. 1. The asymmetric unit of
  204. the title compound with displacement ellipsoids drawn at the 50%
  205. probability level. H atoms are omitted. </td>
  206. </tr>
  207. <tr>
  208. <td class="nodecs" align="center" width="110"><a href="./bi2319fig2.html"><img width="100" src="./bi2319fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
  209. <td class="nodecs" valign="middle">Fig. 2. Partial packing diagram
  210. showing the <i>R</i><sub>2</sub><sup>2</sup>(8) motifs formed by
  211. N-H···O hydrogen bonds. </td>
  212. </tr>
  213. </table>
  214. </div>
  215. <!-- endfiguresdiv -->
  216. <div class="datablock1">
  217. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Ethyl
  218. 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
  219. monohydrate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  220. </div>
  221. <!-- endheading2div -->
  222. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
  223. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  224. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  225. <colgroup span="2">
  226. <col width="50%"/>
  227. <col width="50%"/></colgroup>
  228. <tr>
  229. <td width="50%" class="tabledata">
  230. C<sub>14</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub>·H<sub>2</sub>O</td>
  231. <td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
  232. 1872</td>
  233. </tr>
  234. <tr>
  235. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
  236. 294.30</td>
  237. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.364 Mg
  238. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
  239. </tr>
  240. <tr>
  241. <td width="50%" class="tabledata">Monoclinic,
  242. <i>P</i>2<sub>1</sub>/<i>c</i></td>
  243. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
  244. <span style="font-family:Times">?</span> = 0.71073 Å</td>
  245. </tr>
  246. <tr>
  247. <td width="50%" class="tabledata">Hall symbol: -P 2ybc</td>
  248. <td width="50%" class="tabledata">Cell parameters from 1328
  249. reflections</td>
  250. </tr>
  251. <tr>
  252. <td width="50%" class="tabledata"><i>a</i> = 11.1583 (15)
  253. Å</td>
  254. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 1.8-26.0º</td>
  255. </tr>
  256. <tr>
  257. <td width="50%" class="tabledata"><i>b</i> = 17.773 (2) Å</td>
  258. <td width="50%" class="tabledata">µ = 0.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
  259. </tr>
  260. <tr>
  261. <td width="50%" class="tabledata"><i>c</i> = 21.686 (3) Å</td>
  262. <td width="50%" class="tabledata"><i>T</i> = 292 (2) K</td>
  263. </tr>
  264. <tr>
  265. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 91.448 (2)º</td>
  266. <td width="50%" class="tabledata">Lath, colourless</td>
  267. </tr>
  268. <tr>
  269. <td width="50%" class="tabledata"><i>V</i> = 4299.3 (10)
  270. Å<sup>3</sup></td>
  271. <td width="50%" class="tabledata">0.50 × 0.20 × 0.10
  272. mm</td>
  273. </tr>
  274. <tr>
  275. <td width="50%" class="tabledata"><i>Z</i> = 12</td>
  276. <td width="50%" class="tabledata"/>
  277. </tr>
  278. </table>
  279. <!-- endtabledatatable -->
  280. </div>
  281. <!-- endtablewrapcrystaldatalongdiv -->
  282. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
  283. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  284. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  285. <colgroup span="2">
  286. <col width="50%"/>
  287. <col width="50%"/></colgroup>
  288. <tr>
  289. <td width="50%" class="tabledata">Bruker SMART APEX CCD<br/>
  290. diffractometer</td>
  291. <td width="50%" class="tabledata">8419 independent reflections</td>
  292. </tr>
  293. <tr>
  294. <td width="50%" class="tabledata">Radiation source: fine-focus
  295. sealed tube</td>
  296. <td width="50%" class="tabledata">3947 reflections with <i>I</i>
  297. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
  298. </tr>
  299. <tr>
  300. <td width="50%" class="tabledata">Monochromator: graphite</td>
  301. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
  302. 0.083</td>
  303. </tr>
  304. <tr>
  305. <td width="50%" class="tabledata"><i>T</i> = 292(2) K</td>
  306. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
  307. 26.0º</td>
  308. </tr>
  309. <tr>
  310. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
  311. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
  312. 1.8º</td>
  313. </tr>
  314. <tr>
  315. <td width="50%" class="tabledata">Absorption correction:
  316. multi-scan<br/>
  317. (SADABS; Sheldrick, 1996)</td>
  318. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>13?13</td>
  319. </tr>
  320. <tr>
  321. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.906,
  322. <i>T</i><sub>max</sub> = 0.990</td>
  323. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>20?21</td>
  324. </tr>
  325. <tr>
  326. <td width="50%" class="tabledata">33204 measured reflections</td>
  327. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>26?26</td>
  328. </tr>
  329. </table>
  330. <!-- endtabledatatable -->
  331. </div>
  332. <!-- endtablewrapdatacollectionlongdiv -->
  333. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
  334. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  335. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  336. <colgroup span="2">
  337. <col width="50%"/>
  338. <col width="50%"/></colgroup>
  339. <tr>
  340. <td width="50%" class="tabledata">Refinement on
  341. <i>F</i><sup>2</sup></td>
  342. <td width="50%" class="tabledata">Secondary atom site location:
  343. difference Fourier map</td>
  344. </tr>
  345. <tr>
  346. <td width="50%" class="tabledata">Least-squares matrix: full</td>
  347. <td width="50%" class="tabledata">Hydrogen site location: inferred
  348. from neighbouring sites</td>
  349. </tr>
  350. <tr>
  351. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
  352. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
  353. 0.054</td>
  354. <td width="50%" class="tabledata">H atoms treated by a mixture
  355. of<br/>
  356. independent and constrained refinement</td>
  357. </tr>
  358. <tr>
  359. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
  360. 0.138</td>
  361. <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>
  362. 2</sup>) + (0.0537<i>P</i>)<sup>2</sup> + 0.2183<i>P</i>]<br/>
  363. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
  364. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
  365. </tr>
  366. <tr>
  367. <td width="50%" class="tabledata"><i>S</i> = 0.90</td>
  368. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.048</td>
  369. </tr>
  370. <tr>
  371. <td width="50%" class="tabledata">8419 reflections</td>
  372. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.19 e
  373. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
  374. </tr>
  375. <tr>
  376. <td width="50%" class="tabledata">601 parameters</td>
  377. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
  378. </tr>
  379. <tr>
  380. <td width="50%" class="tabledata">Primary atom site location:
  381. structure-invariant direct methods</td>
  382. <td width="50%" class="tabledata">Extinction correction: none</td>
  383. </tr>
  384. </table>
  385. <!-- endtabledatatable -->
  386. </div>
  387. <!-- endtablewraprefinementdatalongdiv -->
  388. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
  389. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  390. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  391. <colgroup span="2">
  392. <col width="50%"/>
  393. <col width="50%"/></colgroup>
  394. <tr>
  395. <td width="50%" class="tabledata">
  396. C<sub>14</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub>·H<sub>2</sub>O</td>
  397. <td width="50%" class="tabledata"><i>V</i> = 4299.3 (10)
  398. Å<sup>3</sup></td>
  399. </tr>
  400. <tr>
  401. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
  402. 294.30</td>
  403. <td width="50%" class="tabledata"><i>Z</i> = 12</td>
  404. </tr>
  405. <tr>
  406. <td width="50%" class="tabledata">Monoclinic,
  407. <i>P</i>2<sub>1</sub>/<i>c</i></td>
  408. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
  409. </tr>
  410. <tr>
  411. <td width="50%" class="tabledata"><i>a</i> = 11.1583 (15)
  412. Å</td>
  413. <td width="50%" class="tabledata">µ = 0.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
  414. </tr>
  415. <tr>
  416. <td width="50%" class="tabledata"><i>b</i> = 17.773 (2) Å</td>
  417. <td width="50%" class="tabledata"><i>T</i> = 292 (2) K</td>
  418. </tr>
  419. <tr>
  420. <td width="50%" class="tabledata"><i>c</i> = 21.686 (3) Å</td>
  421. <td width="50%" class="tabledata">0.50 × 0.20 × 0.10
  422. mm</td>
  423. </tr>
  424. <tr>
  425. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 91.448 (2)º</td>
  426. <td width="50%" class="tabledata"/>
  427. </tr>
  428. </table>
  429. <!-- endtabledatatable -->
  430. </div>
  431. <!-- endtablewrapcrystaldatashortdiv -->
  432. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
  433. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  434. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  435. <colgroup span="2">
  436. <col width="50%"/>
  437. <col width="50%"/></colgroup>
  438. <tr>
  439. <td width="50%" class="tabledata">Bruker SMART APEX CCD<br/>
  440. diffractometer</td>
  441. <td width="50%" class="tabledata">8419 independent reflections</td>
  442. </tr>
  443. <tr>
  444. <td width="50%" class="tabledata">Absorption correction:
  445. multi-scan<br/>
  446. (SADABS; Sheldrick, 1996)</td>
  447. <td width="50%" class="tabledata">3947 reflections with <i>I</i>
  448. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
  449. </tr>
  450. <tr>
  451. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.906,
  452. <i>T</i><sub>max</sub> = 0.990</td>
  453. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
  454. 0.083</td>
  455. </tr>
  456. <tr>
  457. <td width="50%" class="tabledata">33204 measured reflections</td>
  458. <td width="50%" class="tabledata"/>
  459. </tr>
  460. </table>
  461. <!-- endtabledatatable -->
  462. </div>
  463. <!-- endtablewrapdatacollectionshortdiv -->
  464. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
  465. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  466. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
  467. <colgroup span="2">
  468. <col width="50%"/>
  469. <col width="50%"/></colgroup>
  470. <tr>
  471. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
  472. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
  473. 0.054</td>
  474. <td width="50%" class="tabledata">601 parameters</td>
  475. </tr>
  476. <tr>
  477. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
  478. 0.138</td>
  479. <td width="50%" class="tabledata">H atoms treated by a mixture
  480. of<br/>
  481. independent and constrained refinement</td>
  482. </tr>
  483. <tr>
  484. <td width="50%" class="tabledata"><i>S</i> = 0.90</td>
  485. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.19 e
  486. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
  487. </tr>
  488. <tr>
  489. <td width="50%" class="tabledata">8419 reflections</td>
  490. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
  491. </tr>
  492. </table>
  493. <!-- endtabledatatable -->
  494. </div>
  495. <!-- endtablewraprefinementdatashortdiv -->
  496. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
  497. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  498. <table style="table-layout:fixed" width="100%" class="tabledata">
  499. <tr>
  500. <td class="tabledata">
  501. <p><b>Geometry</b>. Bond distances, angles <i>etc</i>. have been
  502. calculated using the rounded fractional coordinates. All su's
  503. are estimated from the variances of the (full) variance-covariance
  504. matrix. The cell e.s.d.'s are taken into account in the
  505. estimation of distances, angles and torsion angles</p>
  506. </td>
  507. </tr>
  508. <tr>
  509. <td class="tabledata">
  510. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
  511. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
  512. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
  513. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
  514. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
  515. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
  516. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
  517. not relevant to the choice of reflections for refinement.
  518. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
  519. about twice as large as those based on <i>F</i>, and <i>R</i>-
  520. factors based on ALL data will be even larger.</p>
  521. </td>
  522. </tr>
  523. </table>
  524. </div>
  525. <!-- endspecialdetailsdiv -->
  526. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
  527. equivalent isotropic displacement parameters
  528. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
  529. <!-- endtoplinkspan -->
  530. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
  531. <tr>
  532. <td class="tabledata"/>
  533. <td class="tabledata"><i>x</i></td>
  534. <td class="tabledata"><i>y</i></td>
  535. <td class="tabledata"><i>z</i></td>
  536. <td class="tabledata">
  537. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
  538. <td class="tabledata"/>
  539. </tr>
  540. <tr>
  541. <td class="tabledata">O1</td>
  542. <td class="tabledata">0.33773 (18)</td>
  543. <td class="tabledata">0.41538 (12)</td>
  544. <td class="tabledata">0.11596 (8)</td>
  545. <td class="tabledata">0.0621 (8)</td>
  546. <td class="tabledata"/>
  547. </tr>
  548. <tr>
  549. <td class="tabledata">O2</td>
  550. <td class="tabledata">0.57587 (15)</td>
  551. <td class="tabledata">0.42885 (10)</td>
  552. <td class="tabledata">0.45666 (8)</td>
  553. <td class="tabledata">0.0497 (7)</td>
  554. <td class="tabledata"/>
  555. </tr>
  556. <tr>
  557. <td class="tabledata">O3</td>
  558. <td class="tabledata">0.02224 (16)</td>
  559. <td class="tabledata">0.37128 (12)</td>
  560. <td class="tabledata">0.41500 (9)</td>
  561. <td class="tabledata">0.0719 (9)</td>
  562. <td class="tabledata"/>
  563. </tr>
  564. <tr>
  565. <td class="tabledata">O4</td>
  566. <td class="tabledata">0.11134 (15)</td>
  567. <td class="tabledata">0.28500 (11)</td>
  568. <td class="tabledata">0.35739 (8)</td>
  569. <td class="tabledata">0.0557 (7)</td>
  570. <td class="tabledata"/>
  571. </tr>
  572. <tr>
  573. <td class="tabledata">N1</td>
  574. <td class="tabledata">0.45115 (16)</td>
  575. <td class="tabledata">0.35440 (12)</td>
  576. <td class="tabledata">0.39975 (9)</td>
  577. <td class="tabledata">0.0422 (8)</td>
  578. <td class="tabledata"/>
  579. </tr>
  580. <tr>
  581. <td class="tabledata">N2</td>
  582. <td class="tabledata">0.37628 (18)</td>
  583. <td class="tabledata">0.45170 (12)</td>
  584. <td class="tabledata">0.45626 (9)</td>
  585. <td class="tabledata">0.0458 (8)</td>
  586. <td class="tabledata"/>
  587. </tr>
  588. <tr>
  589. <td class="tabledata">C9</td>
  590. <td class="tabledata">0.3345 (2)</td>
  591. <td class="tabledata">0.33601 (14)</td>
  592. <td class="tabledata">0.37022 (11)</td>
  593. <td class="tabledata">0.0389 (9)</td>
  594. <td class="tabledata"/>
  595. </tr>
  596. <tr>
  597. <td class="tabledata">C18</td>
  598. <td class="tabledata">0.3331 (2)</td>
  599. <td class="tabledata">0.35869 (14)</td>
  600. <td class="tabledata">0.30237 (11)</td>
  601. <td class="tabledata">0.0367 (9)</td>
  602. <td class="tabledata"/>
  603. </tr>
  604. <tr>
  605. <td class="tabledata">C24</td>
  606. <td class="tabledata">0.2357 (2)</td>
  607. <td class="tabledata">0.37138 (15)</td>
  608. <td class="tabledata">0.40681 (11)</td>
  609. <td class="tabledata">0.0391 (9)</td>
  610. <td class="tabledata"/>
  611. </tr>
  612. <tr>
  613. <td class="tabledata">C27</td>
  614. <td class="tabledata">0.2886 (2)</td>
  615. <td class="tabledata">0.42710 (15)</td>
  616. <td class="tabledata">0.28185 (12)</td>
  617. <td class="tabledata">0.0425 (10)</td>
  618. <td class="tabledata"/>
  619. </tr>
  620. <tr>
  621. <td class="tabledata">C29</td>
  622. <td class="tabledata">0.4734 (2)</td>
  623. <td class="tabledata">0.41183 (15)</td>
  624. <td class="tabledata">0.43768 (11)</td>
  625. <td class="tabledata">0.0400 (10)</td>
  626. <td class="tabledata"/>
  627. </tr>
  628. <tr>
  629. <td class="tabledata">C30</td>
  630. <td class="tabledata">0.2591 (2)</td>
  631. <td class="tabledata">0.42843 (15)</td>
  632. <td class="tabledata">0.44647 (11)</td>
  633. <td class="tabledata">0.0407 (10)</td>
  634. <td class="tabledata"/>
  635. </tr>
  636. <tr>
  637. <td class="tabledata">C35</td>
  638. <td class="tabledata">0.3341 (2)</td>
  639. <td class="tabledata">0.39763 (17)</td>
  640. <td class="tabledata">0.17742 (12)</td>
  641. <td class="tabledata">0.0452 (10)</td>
  642. <td class="tabledata"/>
  643. </tr>
  644. <tr>
  645. <td class="tabledata">C36</td>
  646. <td class="tabledata">0.2889 (2)</td>
  647. <td class="tabledata">0.44681 (15)</td>
  648. <td class="tabledata">0.22048 (12)</td>
  649. <td class="tabledata">0.0447 (10)</td>
  650. <td class="tabledata"/>
  651. </tr>
  652. <tr>
  653. <td class="tabledata">C41</td>
  654. <td class="tabledata">0.1130 (2)</td>
  655. <td class="tabledata">0.34506 (17)</td>
  656. <td class="tabledata">0.39467 (12)</td>
  657. <td class="tabledata">0.0469 (10)</td>
  658. <td class="tabledata"/>
  659. </tr>
  660. <tr>
  661. <td class="tabledata">C43</td>
  662. <td class="tabledata">0.3778 (2)</td>
  663. <td class="tabledata">0.31030 (15)</td>
  664. <td class="tabledata">0.25840 (12)</td>
  665. <td class="tabledata">0.0461 (10)</td>
  666. <td class="tabledata"/>
  667. </tr>
  668. <tr>
  669. <td class="tabledata">C51</td>
  670. <td class="tabledata">0.3789 (2)</td>
  671. <td class="tabledata">0.32967 (16)</td>
  672. <td class="tabledata">0.19670 (12)</td>
  673. <td class="tabledata">0.0511 (11)</td>
  674. <td class="tabledata"/>
  675. </tr>
  676. <tr>
  677. <td class="tabledata">C58</td>
  678. <td class="tabledata"><span style="font-family:Times">?</span>0.0060 (2)</td>
  679. <td class="tabledata">0.25637 (19)</td>
  680. <td class="tabledata">0.33819 (14)</td>
  681. <td class="tabledata">0.0726 (13)</td>
  682. <td class="tabledata"/>
  683. </tr>
  684. <tr>
  685. <td class="tabledata">C59</td>
  686. <td class="tabledata">0.1717 (2)</td>
  687. <td class="tabledata">0.47050 (15)</td>
  688. <td class="tabledata">0.48439 (12)</td>
  689. <td class="tabledata">0.0564 (11)</td>
  690. <td class="tabledata"/>
  691. </tr>
  692. <tr>
  693. <td class="tabledata">C63</td>
  694. <td class="tabledata">0.0100 (3)</td>
  695. <td class="tabledata">0.19780 (19)</td>
  696. <td class="tabledata">0.29252 (17)</td>
  697. <td class="tabledata">0.0982 (16)</td>
  698. <td class="tabledata"/>
  699. </tr>
  700. <tr>
  701. <td class="tabledata">O5</td>
  702. <td class="tabledata">0.66400 (17)</td>
  703. <td class="tabledata">0.25970 (11)</td>
  704. <td class="tabledata">0.36851 (8)</td>
  705. <td class="tabledata">0.0604 (8)</td>
  706. <td class="tabledata"/>
  707. </tr>
  708. <tr>
  709. <td class="tabledata">O6</td>
  710. <td class="tabledata">0.43755 (14)</td>
  711. <td class="tabledata">0.22711 (11)</td>
  712. <td class="tabledata">0.03821 (8)</td>
  713. <td class="tabledata">0.0521 (7)</td>
  714. <td class="tabledata"/>
  715. </tr>
  716. <tr>
  717. <td class="tabledata">O7</td>
  718. <td class="tabledata">0.99348 (15)</td>
  719. <td class="tabledata">0.17389 (11)</td>
  720. <td class="tabledata">0.07701 (9)</td>
  721. <td class="tabledata">0.0656 (8)</td>
  722. <td class="tabledata"/>
  723. </tr>
  724. <tr>
  725. <td class="tabledata">O8</td>
  726. <td class="tabledata">0.90818 (14)</td>
  727. <td class="tabledata">0.09252 (10)</td>
  728. <td class="tabledata">0.14113 (8)</td>
  729. <td class="tabledata">0.0464 (7)</td>
  730. <td class="tabledata"/>
  731. </tr>
  732. <tr>
  733. <td class="tabledata">N3</td>
  734. <td class="tabledata">0.56592 (16)</td>
  735. <td class="tabledata">0.15289 (12)</td>
  736. <td class="tabledata">0.09325 (9)</td>
  737. <td class="tabledata">0.0402 (8)</td>
  738. <td class="tabledata"/>
  739. </tr>
  740. <tr>
  741. <td class="tabledata">N4</td>
  742. <td class="tabledata">0.63647 (17)</td>
  743. <td class="tabledata">0.25030 (12)</td>
  744. <td class="tabledata">0.03655 (9)</td>
  745. <td class="tabledata">0.0458 (8)</td>
  746. <td class="tabledata"/>
  747. </tr>
  748. <tr>
  749. <td class="tabledata">C8</td>
  750. <td class="tabledata">0.5406 (2)</td>
  751. <td class="tabledata">0.21040 (15)</td>
  752. <td class="tabledata">0.05610 (11)</td>
  753. <td class="tabledata">0.0392 (10)</td>
  754. <td class="tabledata"/>
  755. </tr>
  756. <tr>
  757. <td class="tabledata">C14</td>
  758. <td class="tabledata">0.67912 (19)</td>
  759. <td class="tabledata">0.17523 (14)</td>
  760. <td class="tabledata">0.19033 (11)</td>
  761. <td class="tabledata">0.0340 (9)</td>
  762. <td class="tabledata"/>
  763. </tr>
  764. <tr>
  765. <td class="tabledata">C17</td>
  766. <td class="tabledata">0.9035 (2)</td>
  767. <td class="tabledata">0.14900 (16)</td>
  768. <td class="tabledata">0.09962 (12)</td>
  769. <td class="tabledata">0.0424 (10)</td>
  770. <td class="tabledata"/>
  771. </tr>
  772. <tr>
  773. <td class="tabledata">C23</td>
  774. <td class="tabledata">0.7551 (2)</td>
  775. <td class="tabledata">0.22858 (15)</td>
  776. <td class="tabledata">0.04565 (11)</td>
  777. <td class="tabledata">0.0410 (10)</td>
  778. <td class="tabledata"/>
  779. </tr>
  780. <tr>
  781. <td class="tabledata">C26</td>
  782. <td class="tabledata">0.6355 (2)</td>
  783. <td class="tabledata">0.13308 (15)</td>
  784. <td class="tabledata">0.23857 (11)</td>
  785. <td class="tabledata">0.0434 (10)</td>
  786. <td class="tabledata"/>
  787. </tr>
  788. <tr>
  789. <td class="tabledata">C31</td>
  790. <td class="tabledata">0.6696 (2)</td>
  791. <td class="tabledata">0.23365 (16)</td>
  792. <td class="tabledata">0.30919 (12)</td>
  793. <td class="tabledata">0.0426 (10)</td>
  794. <td class="tabledata"/>
  795. </tr>
  796. <tr>
  797. <td class="tabledata">C32</td>
  798. <td class="tabledata">0.7804 (2)</td>
  799. <td class="tabledata">0.17388 (14)</td>
  800. <td class="tabledata">0.08680 (11)</td>
  801. <td class="tabledata">0.0366 (9)</td>
  802. <td class="tabledata"/>
  803. </tr>
  804. <tr>
  805. <td class="tabledata">C34</td>
  806. <td class="tabledata">0.6820 (2)</td>
  807. <td class="tabledata">0.14156 (14)</td>
  808. <td class="tabledata">0.12561 (10)</td>
  809. <td class="tabledata">0.0368 (9)</td>
  810. <td class="tabledata"/>
  811. </tr>
  812. <tr>
  813. <td class="tabledata">C39</td>
  814. <td class="tabledata">0.7103 (2)</td>
  815. <td class="tabledata">0.27746 (15)</td>
  816. <td class="tabledata">0.26171 (12)</td>
  817. <td class="tabledata">0.0451 (10)</td>
  818. <td class="tabledata"/>
  819. </tr>
  820. <tr>
  821. <td class="tabledata">C47</td>
  822. <td class="tabledata">1.0265 (2)</td>
  823. <td class="tabledata">0.06549 (16)</td>
  824. <td class="tabledata">0.15924 (12)</td>
  825. <td class="tabledata">0.0519 (10)</td>
  826. <td class="tabledata"/>
  827. </tr>
  828. <tr>
  829. <td class="tabledata">C48</td>
  830. <td class="tabledata">0.7151 (2)</td>
  831. <td class="tabledata">0.24819 (14)</td>
  832. <td class="tabledata">0.20283 (11)</td>
  833. <td class="tabledata">0.0416 (10)</td>
  834. <td class="tabledata"/>
  835. </tr>
  836. <tr>
  837. <td class="tabledata">C55</td>
  838. <td class="tabledata">0.8393 (2)</td>
  839. <td class="tabledata">0.27145 (16)</td>
  840. <td class="tabledata">0.00655 (11)</td>
  841. <td class="tabledata">0.0544 (10)</td>
  842. <td class="tabledata"/>
  843. </tr>
  844. <tr>
  845. <td class="tabledata">C57</td>
  846. <td class="tabledata">0.6307 (2)</td>
  847. <td class="tabledata">0.16154 (16)</td>
  848. <td class="tabledata">0.29722 (12)</td>
  849. <td class="tabledata">0.0484 (11)</td>
  850. <td class="tabledata"/>
  851. </tr>
  852. <tr>
  853. <td class="tabledata">C62</td>
  854. <td class="tabledata">1.0128 (3)</td>
  855. <td class="tabledata">0.01022 (16)</td>
  856. <td class="tabledata">0.21043 (14)</td>
  857. <td class="tabledata">0.0651 (11)</td>
  858. <td class="tabledata"/>
  859. </tr>
  860. <tr>
  861. <td class="tabledata">O9</td>
  862. <td class="tabledata">0.35723 (18)</td>
  863. <td class="tabledata">0.05785 (11)</td>
  864. <td class="tabledata">0.14122 (8)</td>
  865. <td class="tabledata">0.0603 (8)</td>
  866. <td class="tabledata"/>
  867. </tr>
  868. <tr>
  869. <td class="tabledata">O10</td>
  870. <td class="tabledata">0.58206 (15)</td>
  871. <td class="tabledata">0.11471 (10)</td>
  872. <td class="tabledata">0.47033 (8)</td>
  873. <td class="tabledata">0.0522 (7)</td>
  874. <td class="tabledata"/>
  875. </tr>
  876. <tr>
  877. <td class="tabledata">O11</td>
  878. <td class="tabledata">0.02324 (17)</td>
  879. <td class="tabledata">0.06082 (12)</td>
  880. <td class="tabledata">0.43805 (10)</td>
  881. <td class="tabledata">0.0759 (9)</td>
  882. <td class="tabledata"/>
  883. </tr>
  884. <tr>
  885. <td class="tabledata">O12</td>
  886. <td class="tabledata">0.10976 (14)</td>
  887. <td class="tabledata"><span style="font-family:Times">?</span>0.03730 (11)</td>
  888. <td class="tabledata">0.39298 (8)</td>
  889. <td class="tabledata">0.0509 (7)</td>
  890. <td class="tabledata"/>
  891. </tr>
  892. <tr>
  893. <td class="tabledata">N5</td>
  894. <td class="tabledata">0.45147 (17)</td>
  895. <td class="tabledata">0.03034 (12)</td>
  896. <td class="tabledata">0.42832 (9)</td>
  897. <td class="tabledata">0.0443 (8)</td>
  898. <td class="tabledata"/>
  899. </tr>
  900. <tr>
  901. <td class="tabledata">N6</td>
  902. <td class="tabledata">0.38344 (17)</td>
  903. <td class="tabledata">0.14147 (12)</td>
  904. <td class="tabledata">0.46649 (9)</td>
  905. <td class="tabledata">0.0440 (8)</td>
  906. <td class="tabledata"/>
  907. </tr>
  908. <tr>
  909. <td class="tabledata">C22</td>
  910. <td class="tabledata">0.3837 (2)</td>
  911. <td class="tabledata"><span style="font-family:Times">?</span>0.01916 (16)</td>
  912. <td class="tabledata">0.22853 (13)</td>
  913. <td class="tabledata">0.0488 (11)</td>
  914. <td class="tabledata"/>
  915. </tr>
  916. <tr>
  917. <td class="tabledata">C25</td>
  918. <td class="tabledata">0.3366 (2)</td>
  919. <td class="tabledata">0.02517 (15)</td>
  920. <td class="tabledata">0.33034 (11)</td>
  921. <td class="tabledata">0.0369 (9)</td>
  922. <td class="tabledata"/>
  923. </tr>
  924. <tr>
  925. <td class="tabledata">C33</td>
  926. <td class="tabledata">0.2636 (2)</td>
  927. <td class="tabledata">0.11928 (15)</td>
  928. <td class="tabledata">0.46115 (11)</td>
  929. <td class="tabledata">0.0411 (10)</td>
  930. <td class="tabledata"/>
  931. </tr>
  932. <tr>
  933. <td class="tabledata">C37</td>
  934. <td class="tabledata">0.2370 (2)</td>
  935. <td class="tabledata">0.05563 (15)</td>
  936. <td class="tabledata">0.43094 (11)</td>
  937. <td class="tabledata">0.0406 (9)</td>
  938. <td class="tabledata"/>
  939. </tr>
  940. <tr>
  941. <td class="tabledata">C38</td>
  942. <td class="tabledata">0.4785 (2)</td>
  943. <td class="tabledata">0.09551 (16)</td>
  944. <td class="tabledata">0.45504 (11)</td>
  945. <td class="tabledata">0.0410 (10)</td>
  946. <td class="tabledata"/>
  947. </tr>
  948. <tr>
  949. <td class="tabledata">C42</td>
  950. <td class="tabledata">0.3491 (2)</td>
  951. <td class="tabledata">0.04858 (17)</td>
  952. <td class="tabledata">0.20369 (12)</td>
  953. <td class="tabledata">0.0449 (10)</td>
  954. <td class="tabledata"/>
  955. </tr>
  956. <tr>
  957. <td class="tabledata">C44</td>
  958. <td class="tabledata">0.3102 (2)</td>
  959. <td class="tabledata">0.10538 (15)</td>
  960. <td class="tabledata">0.24164 (12)</td>
  961. <td class="tabledata">0.0442 (10)</td>
  962. <td class="tabledata"/>
  963. </tr>
  964. <tr>
  965. <td class="tabledata">C49</td>
  966. <td class="tabledata">0.3046 (2)</td>
  967. <td class="tabledata">0.09334 (15)</td>
  968. <td class="tabledata">0.30425 (12)</td>
  969. <td class="tabledata">0.0420 (10)</td>
  970. <td class="tabledata"/>
  971. </tr>
  972. <tr>
  973. <td class="tabledata">C52</td>
  974. <td class="tabledata">0.3344 (2)</td>
  975. <td class="tabledata">0.01124 (15)</td>
  976. <td class="tabledata">0.39965 (11)</td>
  977. <td class="tabledata">0.0386 (9)</td>
  978. <td class="tabledata"/>
  979. </tr>
  980. <tr>
  981. <td class="tabledata">C53</td>
  982. <td class="tabledata">0.1136 (2)</td>
  983. <td class="tabledata">0.02892 (17)</td>
  984. <td class="tabledata">0.42254 (12)</td>
  985. <td class="tabledata">0.0460 (10)</td>
  986. <td class="tabledata"/>
  987. </tr>
  988. <tr>
  989. <td class="tabledata">C54</td>
  990. <td class="tabledata">0.3758 (2)</td>
  991. <td class="tabledata"><span style="font-family:Times">?</span>0.03085 (15)</td>
  992. <td class="tabledata">0.29138 (13)</td>
  993. <td class="tabledata">0.0449 (10)</td>
  994. <td class="tabledata"/>
  995. </tr>
  996. <tr>
  997. <td class="tabledata">C56</td>
  998. <td class="tabledata">0.1815 (2)</td>
  999. <td class="tabledata">0.17336 (15)</td>
  1000. <td class="tabledata">0.49137 (12)</td>
  1001. <td class="tabledata">0.0544 (11)</td>
  1002. <td class="tabledata"/>
  1003. </tr>
  1004. <tr>
  1005. <td class="tabledata">C60</td>
  1006. <td class="tabledata"><span style="font-family:Times">?</span>0.0077 (2)</td>
  1007. <td class="tabledata"><span style="font-family:Times">?</span>0.06677 (15)</td>
  1008. <td class="tabledata">0.37706 (13)</td>
  1009. <td class="tabledata">0.0553 (11)</td>
  1010. <td class="tabledata"/>
  1011. </tr>
  1012. <tr>
  1013. <td class="tabledata">C61</td>
  1014. <td class="tabledata">0.0072 (3)</td>
  1015. <td class="tabledata"><span style="font-family:Times">?</span>0.13722 (16)</td>
  1016. <td class="tabledata">0.34069 (14)</td>
  1017. <td class="tabledata">0.0699 (14)</td>
  1018. <td class="tabledata"/>
  1019. </tr>
  1020. <tr>
  1021. <td class="tabledata">O13</td>
  1022. <td class="tabledata">0.7780 (2)</td>
  1023. <td class="tabledata">0.38763 (15)</td>
  1024. <td class="tabledata">0.38773 (12)</td>
  1025. <td class="tabledata">0.0812 (10)</td>
  1026. <td class="tabledata"/>
  1027. </tr>
  1028. <tr>
  1029. <td class="tabledata">O14</td>
  1030. <td class="tabledata">0.2287 (2)</td>
  1031. <td class="tabledata">0.54269 (15)</td>
  1032. <td class="tabledata">0.08331 (12)</td>
  1033. <td class="tabledata">0.0840 (11)</td>
  1034. <td class="tabledata"/>
  1035. </tr>
  1036. <tr>
  1037. <td class="tabledata">O15</td>
  1038. <td class="tabledata">0.2419 (2)</td>
  1039. <td class="tabledata">0.17780 (15)</td>
  1040. <td class="tabledata">0.10108 (11)</td>
  1041. <td class="tabledata">0.0879 (10)</td>
  1042. <td class="tabledata"/>
  1043. </tr>
  1044. <tr>
  1045. <td class="tabledata">H1</td>
  1046. <td class="tabledata">0.30135</td>
  1047. <td class="tabledata">0.45482</td>
  1048. <td class="tabledata">0.10960</td>
  1049. <td class="tabledata">0.0932*</td>
  1050. <td class="tabledata"/>
  1051. </tr>
  1052. <tr>
  1053. <td class="tabledata">H2</td>
  1054. <td class="tabledata">0.38863</td>
  1055. <td class="tabledata">0.49366</td>
  1056. <td class="tabledata">0.47513</td>
  1057. <td class="tabledata">0.0549*</td>
  1058. <td class="tabledata"/>
  1059. </tr>
  1060. <tr>
  1061. <td class="tabledata">H9</td>
  1062. <td class="tabledata">0.32437</td>
  1063. <td class="tabledata">0.28129</td>
  1064. <td class="tabledata">0.37210</td>
  1065. <td class="tabledata">0.0467*</td>
  1066. <td class="tabledata"/>
  1067. </tr>
  1068. <tr>
  1069. <td class="tabledata">H11</td>
  1070. <td class="tabledata">0.51035</td>
  1071. <td class="tabledata">0.32531</td>
  1072. <td class="tabledata">0.39174</td>
  1073. <td class="tabledata">0.0506*</td>
  1074. <td class="tabledata"/>
  1075. </tr>
  1076. <tr>
  1077. <td class="tabledata">H27</td>
  1078. <td class="tabledata">0.25777</td>
  1079. <td class="tabledata">0.46068</td>
  1080. <td class="tabledata">0.31026</td>
  1081. <td class="tabledata">0.0509*</td>
  1082. <td class="tabledata"/>
  1083. </tr>
  1084. <tr>
  1085. <td class="tabledata">H36</td>
  1086. <td class="tabledata">0.25859</td>
  1087. <td class="tabledata">0.49325</td>
  1088. <td class="tabledata">0.20793</td>
  1089. <td class="tabledata">0.0537*</td>
  1090. <td class="tabledata"/>
  1091. </tr>
  1092. <tr>
  1093. <td class="tabledata">H43</td>
  1094. <td class="tabledata">0.40775</td>
  1095. <td class="tabledata">0.26369</td>
  1096. <td class="tabledata">0.27072</td>
  1097. <td class="tabledata">0.0553*</td>
  1098. <td class="tabledata"/>
  1099. </tr>
  1100. <tr>
  1101. <td class="tabledata">H51</td>
  1102. <td class="tabledata">0.41020</td>
  1103. <td class="tabledata">0.29641</td>
  1104. <td class="tabledata">0.16817</td>
  1105. <td class="tabledata">0.0612*</td>
  1106. <td class="tabledata"/>
  1107. </tr>
  1108. <tr>
  1109. <td class="tabledata">H58A</td>
  1110. <td class="tabledata"><span style="font-family:Times">?</span>0.04686</td>
  1111. <td class="tabledata">0.23614</td>
  1112. <td class="tabledata">0.37349</td>
  1113. <td class="tabledata">0.0871*</td>
  1114. <td class="tabledata"/>
  1115. </tr>
  1116. <tr>
  1117. <td class="tabledata">H58B</td>
  1118. <td class="tabledata"><span style="font-family:Times">?</span>0.05442</td>
  1119. <td class="tabledata">0.29676</td>
  1120. <td class="tabledata">0.32070</td>
  1121. <td class="tabledata">0.0871*</td>
  1122. <td class="tabledata"/>
  1123. </tr>
  1124. <tr>
  1125. <td class="tabledata">H59A</td>
  1126. <td class="tabledata">0.09680</td>
  1127. <td class="tabledata">0.47487</td>
  1128. <td class="tabledata">0.46189</td>
  1129. <td class="tabledata">0.0845*</td>
  1130. <td class="tabledata"/>
  1131. </tr>
  1132. <tr>
  1133. <td class="tabledata">H59B</td>
  1134. <td class="tabledata">0.20257</td>
  1135. <td class="tabledata">0.51979</td>
  1136. <td class="tabledata">0.49344</td>
  1137. <td class="tabledata">0.0845*</td>
  1138. <td class="tabledata"/>
  1139. </tr>
  1140. <tr>
  1141. <td class="tabledata">H59C</td>
  1142. <td class="tabledata">0.15941</td>
  1143. <td class="tabledata">0.44387</td>
  1144. <td class="tabledata">0.52223</td>
  1145. <td class="tabledata">0.0845*</td>
  1146. <td class="tabledata"/>
  1147. </tr>
  1148. <tr>
  1149. <td class="tabledata">H63A</td>
  1150. <td class="tabledata">0.05611</td>
  1151. <td class="tabledata">0.21716</td>
  1152. <td class="tabledata">0.25926</td>
  1153. <td class="tabledata">0.1474*</td>
  1154. <td class="tabledata"/>
  1155. </tr>
  1156. <tr>
  1157. <td class="tabledata">H63B</td>
  1158. <td class="tabledata"><span style="font-family:Times">?</span>0.06690</td>
  1159. <td class="tabledata">0.18151</td>
  1160. <td class="tabledata">0.27685</td>
  1161. <td class="tabledata">0.1474*</td>
  1162. <td class="tabledata"/>
  1163. </tr>
  1164. <tr>
  1165. <td class="tabledata">H63C</td>
  1166. <td class="tabledata">0.05152</td>
  1167. <td class="tabledata">0.15599</td>
  1168. <td class="tabledata">0.31123</td>
  1169. <td class="tabledata">0.1474*</td>
  1170. <td class="tabledata"/>
  1171. </tr>
  1172. <tr>
  1173. <td class="tabledata">H3</td>
  1174. <td class="tabledata">0.51070</td>
  1175. <td class="tabledata">0.11999</td>
  1176. <td class="tabledata">0.09877</td>
  1177. <td class="tabledata">0.0483*</td>
  1178. <td class="tabledata"/>
  1179. </tr>
  1180. <tr>
  1181. <td class="tabledata">H4</td>
  1182. <td class="tabledata">0.62266</td>
  1183. <td class="tabledata">0.29180</td>
  1184. <td class="tabledata">0.01724</td>
  1185. <td class="tabledata">0.0550*</td>
  1186. <td class="tabledata"/>
  1187. </tr>
  1188. <tr>
  1189. <td class="tabledata">H5</td>
  1190. <td class="tabledata">0.70400</td>
  1191. <td class="tabledata">0.29823</td>
  1192. <td class="tabledata">0.37209</td>
  1193. <td class="tabledata">0.0906*</td>
  1194. <td class="tabledata"/>
  1195. </tr>
  1196. <tr>
  1197. <td class="tabledata">H26</td>
  1198. <td class="tabledata">0.60883</td>
  1199. <td class="tabledata">0.08429</td>
  1200. <td class="tabledata">0.23100</td>
  1201. <td class="tabledata">0.0521*</td>
  1202. <td class="tabledata"/>
  1203. </tr>
  1204. <tr>
  1205. <td class="tabledata">H34</td>
  1206. <td class="tabledata">0.69565</td>
  1207. <td class="tabledata">0.08730</td>
  1208. <td class="tabledata">0.12966</td>
  1209. <td class="tabledata">0.0441*</td>
  1210. <td class="tabledata"/>
  1211. </tr>
  1212. <tr>
  1213. <td class="tabledata">H39</td>
  1214. <td class="tabledata">0.73457</td>
  1215. <td class="tabledata">0.32672</td>
  1216. <td class="tabledata">0.26929</td>
  1217. <td class="tabledata">0.0541*</td>
  1218. <td class="tabledata"/>
  1219. </tr>
  1220. <tr>
  1221. <td class="tabledata">H47A</td>
  1222. <td class="tabledata">1.07654</td>
  1223. <td class="tabledata">0.10717</td>
  1224. <td class="tabledata">0.17294</td>
  1225. <td class="tabledata">0.0624*</td>
  1226. <td class="tabledata"/>
  1227. </tr>
  1228. <tr>
  1229. <td class="tabledata">H47B</td>
  1230. <td class="tabledata">1.06404</td>
  1231. <td class="tabledata">0.04155</td>
  1232. <td class="tabledata">0.12448</td>
  1233. <td class="tabledata">0.0624*</td>
  1234. <td class="tabledata"/>
  1235. </tr>
  1236. <tr>
  1237. <td class="tabledata">H48</td>
  1238. <td class="tabledata">0.74299</td>
  1239. <td class="tabledata">0.27808</td>
  1240. <td class="tabledata">0.17104</td>
  1241. <td class="tabledata">0.0499*</td>
  1242. <td class="tabledata"/>
  1243. </tr>
  1244. <tr>
  1245. <td class="tabledata">H55A</td>
  1246. <td class="tabledata">0.85834</td>
  1247. <td class="tabledata">0.31867</td>
  1248. <td class="tabledata">0.02594</td>
  1249. <td class="tabledata">0.0813*</td>
  1250. <td class="tabledata"/>
  1251. </tr>
  1252. <tr>
  1253. <td class="tabledata">H55B</td>
  1254. <td class="tabledata">0.80233</td>
  1255. <td class="tabledata">0.28044</td>
  1256. <td class="tabledata"><span style="font-family:Times">?</span>0.03322</td>
  1257. <td class="tabledata">0.0813*</td>
  1258. <td class="tabledata"/>
  1259. </tr>
  1260. <tr>
  1261. <td class="tabledata">H55C</td>
  1262. <td class="tabledata">0.91146</td>
  1263. <td class="tabledata">0.24286</td>
  1264. <td class="tabledata">0.00175</td>
  1265. <td class="tabledata">0.0813*</td>
  1266. <td class="tabledata"/>
  1267. </tr>
  1268. <tr>
  1269. <td class="tabledata">H57</td>
  1270. <td class="tabledata">0.60112</td>
  1271. <td class="tabledata">0.13213</td>
  1272. <td class="tabledata">0.32889</td>
  1273. <td class="tabledata">0.0581*</td>
  1274. <td class="tabledata"/>
  1275. </tr>
  1276. <tr>
  1277. <td class="tabledata">H62A</td>
  1278. <td class="tabledata">0.96886</td>
  1279. <td class="tabledata">0.03302</td>
  1280. <td class="tabledata">0.24302</td>
  1281. <td class="tabledata">0.0977*</td>
  1282. <td class="tabledata"/>
  1283. </tr>
  1284. <tr>
  1285. <td class="tabledata">H62B</td>
  1286. <td class="tabledata">1.09059</td>
  1287. <td class="tabledata"><span style="font-family:Times">?</span>0.00470</td>
  1288. <td class="tabledata">0.22590</td>
  1289. <td class="tabledata">0.0977*</td>
  1290. <td class="tabledata"/>
  1291. </tr>
  1292. <tr>
  1293. <td class="tabledata">H62C</td>
  1294. <td class="tabledata">0.97019</td>
  1295. <td class="tabledata"><span style="font-family:Times">?</span>0.03319</td>
  1296. <td class="tabledata">0.19528</td>
  1297. <td class="tabledata">0.0977*</td>
  1298. <td class="tabledata"/>
  1299. </tr>
  1300. <tr>
  1301. <td class="tabledata">H6</td>
  1302. <td class="tabledata">0.39839</td>
  1303. <td class="tabledata">0.18699</td>
  1304. <td class="tabledata">0.47771</td>
  1305. <td class="tabledata">0.0527*</td>
  1306. <td class="tabledata"/>
  1307. </tr>
  1308. <tr>
  1309. <td class="tabledata">H9A</td>
  1310. <td class="tabledata">0.31708</td>
  1311. <td class="tabledata">0.09432</td>
  1312. <td class="tabledata">0.13021</td>
  1313. <td class="tabledata">0.0904*</td>
  1314. <td class="tabledata"/>
  1315. </tr>
  1316. <tr>
  1317. <td class="tabledata">H22</td>
  1318. <td class="tabledata">0.41239</td>
  1319. <td class="tabledata"><span style="font-family:Times">?</span>0.05706</td>
  1320. <td class="tabledata">0.20328</td>
  1321. <td class="tabledata">0.0583*</td>
  1322. <td class="tabledata"/>
  1323. </tr>
  1324. <tr>
  1325. <td class="tabledata">H44</td>
  1326. <td class="tabledata">0.28789</td>
  1327. <td class="tabledata">0.15168</td>
  1328. <td class="tabledata">0.22501</td>
  1329. <td class="tabledata">0.0530*</td>
  1330. <td class="tabledata"/>
  1331. </tr>
  1332. <tr>
  1333. <td class="tabledata">H49</td>
  1334. <td class="tabledata">0.27868</td>
  1335. <td class="tabledata">0.13203</td>
  1336. <td class="tabledata">0.32952</td>
  1337. <td class="tabledata">0.0503*</td>
  1338. <td class="tabledata"/>
  1339. </tr>
  1340. <tr>
  1341. <td class="tabledata">H52</td>
  1342. <td class="tabledata">0.31950</td>
  1343. <td class="tabledata"><span style="font-family:Times">?</span>0.04243</td>
  1344. <td class="tabledata">0.40642</td>
  1345. <td class="tabledata">0.0464*</td>
  1346. <td class="tabledata"/>
  1347. </tr>
  1348. <tr>
  1349. <td class="tabledata">H54</td>
  1350. <td class="tabledata">0.39733</td>
  1351. <td class="tabledata"><span style="font-family:Times">?</span>0.07741</td>
  1352. <td class="tabledata">0.30781</td>
  1353. <td class="tabledata">0.0538*</td>
  1354. <td class="tabledata"/>
  1355. </tr>
  1356. <tr>
  1357. <td class="tabledata">H56A</td>
  1358. <td class="tabledata">0.19101</td>
  1359. <td class="tabledata">0.16920</td>
  1360. <td class="tabledata">0.53535</td>
  1361. <td class="tabledata">0.0815*</td>
  1362. <td class="tabledata"/>
  1363. </tr>
  1364. <tr>
  1365. <td class="tabledata">H56B</td>
  1366. <td class="tabledata">0.20054</td>
  1367. <td class="tabledata">0.22368</td>
  1368. <td class="tabledata">0.47884</td>
  1369. <td class="tabledata">0.0815*</td>
  1370. <td class="tabledata"/>
  1371. </tr>
  1372. <tr>
  1373. <td class="tabledata">H56C</td>
  1374. <td class="tabledata">0.10009</td>
  1375. <td class="tabledata">0.16203</td>
  1376. <td class="tabledata">0.47936</td>
  1377. <td class="tabledata">0.0815*</td>
  1378. <td class="tabledata"/>
  1379. </tr>
  1380. <tr>
  1381. <td class="tabledata">H60A</td>
  1382. <td class="tabledata"><span style="font-family:Times">?</span>0.05117</td>
  1383. <td class="tabledata"><span style="font-family:Times">?</span>0.07733</td>
  1384. <td class="tabledata">0.41424</td>
  1385. <td class="tabledata">0.0662*</td>
  1386. <td class="tabledata"/>
  1387. </tr>
  1388. <tr>
  1389. <td class="tabledata">H60B</td>
  1390. <td class="tabledata"><span style="font-family:Times">?</span>0.05286</td>
  1391. <td class="tabledata"><span style="font-family:Times">?</span>0.03009</td>
  1392. <td class="tabledata">0.35289</td>
  1393. <td class="tabledata">0.0662*</td>
  1394. <td class="tabledata"/>
  1395. </tr>
  1396. <tr>
  1397. <td class="tabledata">H61A</td>
  1398. <td class="tabledata">0.04801</td>
  1399. <td class="tabledata"><span style="font-family:Times">?</span>0.17420</td>
  1400. <td class="tabledata">0.36572</td>
  1401. <td class="tabledata">0.1045*</td>
  1402. <td class="tabledata"/>
  1403. </tr>
  1404. <tr>
  1405. <td class="tabledata">H61B</td>
  1406. <td class="tabledata"><span style="font-family:Times">?</span>0.07023</td>
  1407. <td class="tabledata"><span style="font-family:Times">?</span>0.15608</td>
  1408. <td class="tabledata">0.32804</td>
  1409. <td class="tabledata">0.1045*</td>
  1410. <td class="tabledata"/>
  1411. </tr>
  1412. <tr>
  1413. <td class="tabledata">H61C</td>
  1414. <td class="tabledata">0.05328</td>
  1415. <td class="tabledata"><span style="font-family:Times">?</span>0.12674</td>
  1416. <td class="tabledata">0.30491</td>
  1417. <td class="tabledata">0.1045*</td>
  1418. <td class="tabledata"/>
  1419. </tr>
  1420. <tr>
  1421. <td class="tabledata">H511</td>
  1422. <td class="tabledata">0.50667</td>
  1423. <td class="tabledata"><span style="font-family:Times">?</span>0.00340</td>
  1424. <td class="tabledata">0.42770</td>
  1425. <td class="tabledata">0.0532*</td>
  1426. <td class="tabledata"/>
  1427. </tr>
  1428. <tr>
  1429. <td class="tabledata">H13A</td>
  1430. <td class="tabledata">0.854 (3)</td>
  1431. <td class="tabledata">0.3808 (19)</td>
  1432. <td class="tabledata">0.4000 (15)</td>
  1433. <td class="tabledata">0.109 (14)*</td>
  1434. <td class="tabledata"/>
  1435. </tr>
  1436. <tr>
  1437. <td class="tabledata">H13B</td>
  1438. <td class="tabledata">0.730 (3)</td>
  1439. <td class="tabledata">0.409 (2)</td>
  1440. <td class="tabledata">0.4129 (16)</td>
  1441. <td class="tabledata">0.117 (15)*</td>
  1442. <td class="tabledata"/>
  1443. </tr>
  1444. <tr>
  1445. <td class="tabledata">H14A</td>
  1446. <td class="tabledata">0.276 (4)</td>
  1447. <td class="tabledata">0.570 (2)</td>
  1448. <td class="tabledata">0.0565 (18)</td>
  1449. <td class="tabledata">0.140 (17)*</td>
  1450. <td class="tabledata"/>
  1451. </tr>
  1452. <tr>
  1453. <td class="tabledata">H14B</td>
  1454. <td class="tabledata">0.157 (3)</td>
  1455. <td class="tabledata">0.555 (2)</td>
  1456. <td class="tabledata">0.0722 (17)</td>
  1457. <td class="tabledata">0.121 (16)*</td>
  1458. <td class="tabledata"/>
  1459. </tr>
  1460. <tr>
  1461. <td class="tabledata">H15A</td>
  1462. <td class="tabledata">0.297 (4)</td>
  1463. <td class="tabledata">0.199 (2)</td>
  1464. <td class="tabledata">0.0682 (17)</td>
  1465. <td class="tabledata">0.153 (16)*</td>
  1466. <td class="tabledata"/>
  1467. </tr>
  1468. <tr>
  1469. <td class="tabledata">H15B</td>
  1470. <td class="tabledata">0.165 (3)</td>
  1471. <td class="tabledata">0.1797 (18)</td>
  1472. <td class="tabledata">0.0914 (14)</td>
  1473. <td class="tabledata">0.096 (13)*</td>
  1474. <td class="tabledata"/>
  1475. </tr>
  1476. </table>
  1477. </div>
  1478. <!-- endtablewrapcoordsdiv -->
  1479. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
  1480. displacement parameters (Å<sup>2</sup>)</span>
  1481. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  1482. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
  1483. <tr>
  1484. <td class="tabledata"/>
  1485. <td class="tabledata"><i>U</i><sup>11</sup></td>
  1486. <td class="tabledata"><i>U</i><sup>22</sup></td>
  1487. <td class="tabledata"><i>U</i><sup>33</sup></td>
  1488. <td class="tabledata"><i>U</i><sup>12</sup></td>
  1489. <td class="tabledata"><i>U</i><sup>13</sup></td>
  1490. <td class="tabledata"><i>U</i><sup>23</sup></td>
  1491. </tr>
  1492. <tr>
  1493. <td class="tabledata">O1</td>
  1494. <td class="tabledata">0.0634 (14)</td>
  1495. <td class="tabledata">0.0856 (17)</td>
  1496. <td class="tabledata">0.0372 (12)</td>
  1497. <td class="tabledata">0.0017 (12)</td>
  1498. <td class="tabledata"><span style="font-family:Times">?</span>0.0015 (10)</td>
  1499. <td class="tabledata">0.0022 (10)</td>
  1500. </tr>
  1501. <tr>
  1502. <td class="tabledata">O2</td>
  1503. <td class="tabledata">0.0299 (10)</td>
  1504. <td class="tabledata">0.0717 (14)</td>
  1505. <td class="tabledata">0.0473 (12)</td>
  1506. <td class="tabledata"><span style="font-family:Times">?</span>0.0014 (10)</td>
  1507. <td class="tabledata"><span style="font-family:Times">?</span>0.0008 (9)</td>
  1508. <td class="tabledata"><span style="font-family:Times">?</span>0.0075 (10)</td>
  1509. </tr>
  1510. <tr>
  1511. <td class="tabledata">O3</td>
  1512. <td class="tabledata">0.0325 (12)</td>
  1513. <td class="tabledata">0.1028 (18)</td>
  1514. <td class="tabledata">0.0806 (16)</td>
  1515. <td class="tabledata"><span style="font-family:Times">?</span>0.0027 (11)</td>
  1516. <td class="tabledata">0.0056 (10)</td>
  1517. <td class="tabledata"><span style="font-family:Times">?</span>0.0294 (13)</td>
  1518. </tr>
  1519. <tr>
  1520. <td class="tabledata">O4</td>
  1521. <td class="tabledata">0.0359 (11)</td>
  1522. <td class="tabledata">0.0668 (14)</td>
  1523. <td class="tabledata">0.0643 (13)</td>
  1524. <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (10)</td>
  1525. <td class="tabledata">0.0002 (9)</td>
  1526. <td class="tabledata"><span style="font-family:Times">?</span>0.0132 (11)</td>
  1527. </tr>
  1528. <tr>
  1529. <td class="tabledata">N1</td>
  1530. <td class="tabledata">0.0281 (12)</td>
  1531. <td class="tabledata">0.0581 (16)</td>
  1532. <td class="tabledata">0.0401 (13)</td>
  1533. <td class="tabledata">0.0072 (11)</td>
  1534. <td class="tabledata"><span style="font-family:Times">?</span>0.0022 (10)</td>
  1535. <td class="tabledata"><span style="font-family:Times">?</span>0.0083 (12)</td>
  1536. </tr>
  1537. <tr>
  1538. <td class="tabledata">N2</td>
  1539. <td class="tabledata">0.0324 (13)</td>
  1540. <td class="tabledata">0.0503 (15)</td>
  1541. <td class="tabledata">0.0547 (15)</td>
  1542. <td class="tabledata">0.0007 (11)</td>
  1543. <td class="tabledata">0.0023 (11)</td>
  1544. <td class="tabledata"><span style="font-family:Times">?</span>0.0085 (12)</td>
  1545. </tr>
  1546. <tr>
  1547. <td class="tabledata">C9</td>
  1548. <td class="tabledata">0.0346 (15)</td>
  1549. <td class="tabledata">0.0408 (17)</td>
  1550. <td class="tabledata">0.0413 (16)</td>
  1551. <td class="tabledata"><span style="font-family:Times">?</span>0.0010 (12)</td>
  1552. <td class="tabledata">0.0000 (12)</td>
  1553. <td class="tabledata"><span style="font-family:Times">?</span>0.0005 (13)</td>
  1554. </tr>
  1555. <tr>
  1556. <td class="tabledata">C18</td>
  1557. <td class="tabledata">0.0279 (13)</td>
  1558. <td class="tabledata">0.0398 (17)</td>
  1559. <td class="tabledata">0.0422 (16)</td>
  1560. <td class="tabledata"><span style="font-family:Times">?</span>0.0020 (12)</td>
  1561. <td class="tabledata"><span style="font-family:Times">?</span>0.0035 (12)</td>
  1562. <td class="tabledata"><span style="font-family:Times">?</span>0.0039 (13)</td>
  1563. </tr>
  1564. <tr>
  1565. <td class="tabledata">C24</td>
  1566. <td class="tabledata">0.0309 (14)</td>
  1567. <td class="tabledata">0.0492 (18)</td>
  1568. <td class="tabledata">0.0371 (16)</td>
  1569. <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (13)</td>
  1570. <td class="tabledata">0.0020 (12)</td>
  1571. <td class="tabledata">0.0023 (14)</td>
  1572. </tr>
  1573. <tr>
  1574. <td class="tabledata">C27</td>
  1575. <td class="tabledata">0.0368 (15)</td>
  1576. <td class="tabledata">0.0492 (19)</td>
  1577. <td class="tabledata">0.0414 (18)</td>
  1578. <td class="tabledata">0.0023 (13)</td>
  1579. <td class="tabledata">0.0011 (13)</td>
  1580. <td class="tabledata"><span style="font-family:Times">?</span>0.0066 (14)</td>
  1581. </tr>
  1582. <tr>
  1583. <td class="tabledata">C29</td>
  1584. <td class="tabledata">0.0313 (16)</td>
  1585. <td class="tabledata">0.0551 (19)</td>
  1586. <td class="tabledata">0.0335 (16)</td>
  1587. <td class="tabledata"><span style="font-family:Times">?</span>0.0006 (14)</td>
  1588. <td class="tabledata">0.0015 (12)</td>
  1589. <td class="tabledata">0.0042 (14)</td>
  1590. </tr>
  1591. <tr>
  1592. <td class="tabledata">C30</td>
  1593. <td class="tabledata">0.0316 (15)</td>
  1594. <td class="tabledata">0.0512 (19)</td>
  1595. <td class="tabledata">0.0392 (16)</td>
  1596. <td class="tabledata">0.0011 (13)</td>
  1597. <td class="tabledata">0.0010 (12)</td>
  1598. <td class="tabledata">0.0024 (14)</td>
  1599. </tr>
  1600. <tr>
  1601. <td class="tabledata">C35</td>
  1602. <td class="tabledata">0.0376 (16)</td>
  1603. <td class="tabledata">0.062 (2)</td>
  1604. <td class="tabledata">0.0359 (17)</td>
  1605. <td class="tabledata"><span style="font-family:Times">?</span>0.0069 (14)</td>
  1606. <td class="tabledata"><span style="font-family:Times">?</span>0.0004 (13)</td>
  1607. <td class="tabledata"><span style="font-family:Times">?</span>0.0024 (15)</td>
  1608. </tr>
  1609. <tr>
  1610. <td class="tabledata">C36</td>
  1611. <td class="tabledata">0.0392 (16)</td>
  1612. <td class="tabledata">0.0460 (18)</td>
  1613. <td class="tabledata">0.0489 (18)</td>
  1614. <td class="tabledata">0.0012 (13)</td>
  1615. <td class="tabledata"><span style="font-family:Times">?</span>0.0010 (13)</td>
  1616. <td class="tabledata">0.0004 (14)</td>
  1617. </tr>
  1618. <tr>
  1619. <td class="tabledata">C41</td>
  1620. <td class="tabledata">0.0368 (16)</td>
  1621. <td class="tabledata">0.061 (2)</td>
  1622. <td class="tabledata">0.0431 (18)</td>
  1623. <td class="tabledata">0.0006 (15)</td>
  1624. <td class="tabledata">0.0027 (13)</td>
  1625. <td class="tabledata">0.0029 (15)</td>
  1626. </tr>
  1627. <tr>
  1628. <td class="tabledata">C43</td>
  1629. <td class="tabledata">0.0395 (16)</td>
  1630. <td class="tabledata">0.0473 (18)</td>
  1631. <td class="tabledata">0.0514 (19)</td>
  1632. <td class="tabledata">0.0042 (13)</td>
  1633. <td class="tabledata"><span style="font-family:Times">?</span>0.0003 (14)</td>
  1634. <td class="tabledata"><span style="font-family:Times">?</span>0.0063 (14)</td>
  1635. </tr>
  1636. <tr>
  1637. <td class="tabledata">C51</td>
  1638. <td class="tabledata">0.0518 (18)</td>
  1639. <td class="tabledata">0.060 (2)</td>
  1640. <td class="tabledata">0.0418 (18)</td>
  1641. <td class="tabledata">0.0059 (16)</td>
  1642. <td class="tabledata">0.0056 (14)</td>
  1643. <td class="tabledata"><span style="font-family:Times">?</span>0.0144 (16)</td>
  1644. </tr>
  1645. <tr>
  1646. <td class="tabledata">C58</td>
  1647. <td class="tabledata">0.0372 (17)</td>
  1648. <td class="tabledata">0.096 (3)</td>
  1649. <td class="tabledata">0.084 (2)</td>
  1650. <td class="tabledata"><span style="font-family:Times">?</span>0.0118 (17)</td>
  1651. <td class="tabledata"><span style="font-family:Times">?</span>0.0087 (16)</td>
  1652. <td class="tabledata"><span style="font-family:Times">?</span>0.027 (2)</td>
  1653. </tr>
  1654. <tr>
  1655. <td class="tabledata">C59</td>
  1656. <td class="tabledata">0.0444 (17)</td>
  1657. <td class="tabledata">0.069 (2)</td>
  1658. <td class="tabledata">0.056 (2)</td>
  1659. <td class="tabledata">0.0030 (16)</td>
  1660. <td class="tabledata">0.0080 (14)</td>
  1661. <td class="tabledata"><span style="font-family:Times">?</span>0.0133 (16)</td>
  1662. </tr>
  1663. <tr>
  1664. <td class="tabledata">C63</td>
  1665. <td class="tabledata">0.057 (2)</td>
  1666. <td class="tabledata">0.097 (3)</td>
  1667. <td class="tabledata">0.139 (3)</td>
  1668. <td class="tabledata">0.011 (2)</td>
  1669. <td class="tabledata"><span style="font-family:Times">?</span>0.026 (2)</td>
  1670. <td class="tabledata"><span style="font-family:Times">?</span>0.054 (3)</td>
  1671. </tr>
  1672. <tr>
  1673. <td class="tabledata">O5</td>
  1674. <td class="tabledata">0.0576 (14)</td>
  1675. <td class="tabledata">0.0820 (17)</td>
  1676. <td class="tabledata">0.0417 (12)</td>
  1677. <td class="tabledata">0.0082 (11)</td>
  1678. <td class="tabledata">0.0026 (10)</td>
  1679. <td class="tabledata"><span style="font-family:Times">?</span>0.0114 (11)</td>
  1680. </tr>
  1681. <tr>
  1682. <td class="tabledata">O6</td>
  1683. <td class="tabledata">0.0270 (10)</td>
  1684. <td class="tabledata">0.0748 (14)</td>
  1685. <td class="tabledata">0.0543 (12)</td>
  1686. <td class="tabledata">0.0008 (10)</td>
  1687. <td class="tabledata"><span style="font-family:Times">?</span>0.0032 (9)</td>
  1688. <td class="tabledata">0.0147 (10)</td>
  1689. </tr>
  1690. <tr>
  1691. <td class="tabledata">O7</td>
  1692. <td class="tabledata">0.0294 (11)</td>
  1693. <td class="tabledata">0.0941 (16)</td>
  1694. <td class="tabledata">0.0734 (14)</td>
  1695. <td class="tabledata">0.0036 (10)</td>
  1696. <td class="tabledata">0.0048 (10)</td>
  1697. <td class="tabledata">0.0304 (12)</td>
  1698. </tr>
  1699. <tr>
  1700. <td class="tabledata">O8</td>
  1701. <td class="tabledata">0.0317 (10)</td>
  1702. <td class="tabledata">0.0578 (13)</td>
  1703. <td class="tabledata">0.0496 (12)</td>
  1704. <td class="tabledata">0.0032 (9)</td>
  1705. <td class="tabledata"><span style="font-family:Times">?</span>0.0022 (8)</td>
  1706. <td class="tabledata">0.0079 (10)</td>
  1707. </tr>
  1708. <tr>
  1709. <td class="tabledata">N3</td>
  1710. <td class="tabledata">0.0318 (12)</td>
  1711. <td class="tabledata">0.0496 (15)</td>
  1712. <td class="tabledata">0.0391 (13)</td>
  1713. <td class="tabledata"><span style="font-family:Times">?</span>0.0108 (10)</td>
  1714. <td class="tabledata"><span style="font-family:Times">?</span>0.0032 (10)</td>
  1715. <td class="tabledata">0.0063 (11)</td>
  1716. </tr>
  1717. <tr>
  1718. <td class="tabledata">N4</td>
  1719. <td class="tabledata">0.0306 (12)</td>
  1720. <td class="tabledata">0.0542 (15)</td>
  1721. <td class="tabledata">0.0527 (14)</td>
  1722. <td class="tabledata">0.0001 (11)</td>
  1723. <td class="tabledata">0.0004 (10)</td>
  1724. <td class="tabledata">0.0168 (12)</td>
  1725. </tr>
  1726. <tr>
  1727. <td class="tabledata">C8</td>
  1728. <td class="tabledata">0.0321 (15)</td>
  1729. <td class="tabledata">0.0518 (19)</td>
  1730. <td class="tabledata">0.0338 (16)</td>
  1731. <td class="tabledata"><span style="font-family:Times">?</span>0.0057 (14)</td>
  1732. <td class="tabledata">0.0033 (12)</td>
  1733. <td class="tabledata">0.0001 (14)</td>
  1734. </tr>
  1735. <tr>
  1736. <td class="tabledata">C14</td>
  1737. <td class="tabledata">0.0258 (13)</td>
  1738. <td class="tabledata">0.0406 (17)</td>
  1739. <td class="tabledata">0.0355 (15)</td>
  1740. <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (12)</td>
  1741. <td class="tabledata"><span style="font-family:Times">?</span>0.0015 (11)</td>
  1742. <td class="tabledata">0.0010 (13)</td>
  1743. </tr>
  1744. <tr>
  1745. <td class="tabledata">C17</td>
  1746. <td class="tabledata">0.0365 (16)</td>
  1747. <td class="tabledata">0.0526 (19)</td>
  1748. <td class="tabledata">0.0381 (16)</td>
  1749. <td class="tabledata">0.0017 (14)</td>
  1750. <td class="tabledata">0.0009 (13)</td>
  1751. <td class="tabledata"><span style="font-family:Times">?</span>0.0011 (14)</td>
  1752. </tr>
  1753. <tr>
  1754. <td class="tabledata">C23</td>
  1755. <td class="tabledata">0.0287 (14)</td>
  1756. <td class="tabledata">0.0584 (19)</td>
  1757. <td class="tabledata">0.0359 (16)</td>
  1758. <td class="tabledata">0.0008 (13)</td>
  1759. <td class="tabledata">0.0024 (12)</td>
  1760. <td class="tabledata">0.0008 (14)</td>
  1761. </tr>
  1762. <tr>
  1763. <td class="tabledata">C26</td>
  1764. <td class="tabledata">0.0441 (16)</td>
  1765. <td class="tabledata">0.0421 (17)</td>
  1766. <td class="tabledata">0.0440 (18)</td>
  1767. <td class="tabledata"><span style="font-family:Times">?</span>0.0064 (13)</td>
  1768. <td class="tabledata">0.0001 (13)</td>
  1769. <td class="tabledata">0.0040 (14)</td>
  1770. </tr>
  1771. <tr>
  1772. <td class="tabledata">C31</td>
  1773. <td class="tabledata">0.0345 (15)</td>
  1774. <td class="tabledata">0.058 (2)</td>
  1775. <td class="tabledata">0.0352 (16)</td>
  1776. <td class="tabledata">0.0096 (14)</td>
  1777. <td class="tabledata">0.0010 (12)</td>
  1778. <td class="tabledata"><span style="font-family:Times">?</span>0.0061 (15)</td>
  1779. </tr>
  1780. <tr>
  1781. <td class="tabledata">C32</td>
  1782. <td class="tabledata">0.0282 (14)</td>
  1783. <td class="tabledata">0.0474 (18)</td>
  1784. <td class="tabledata">0.0341 (15)</td>
  1785. <td class="tabledata">0.0012 (12)</td>
  1786. <td class="tabledata"><span style="font-family:Times">?</span>0.0030 (11)</td>
  1787. <td class="tabledata"><span style="font-family:Times">?</span>0.0003 (13)</td>
  1788. </tr>
  1789. <tr>
  1790. <td class="tabledata">C34</td>
  1791. <td class="tabledata">0.0291 (14)</td>
  1792. <td class="tabledata">0.0411 (16)</td>
  1793. <td class="tabledata">0.0399 (16)</td>
  1794. <td class="tabledata">0.0011 (12)</td>
  1795. <td class="tabledata"><span style="font-family:Times">?</span>0.0046 (12)</td>
  1796. <td class="tabledata">0.0035 (13)</td>
  1797. </tr>
  1798. <tr>
  1799. <td class="tabledata">C39</td>
  1800. <td class="tabledata">0.0403 (16)</td>
  1801. <td class="tabledata">0.0453 (18)</td>
  1802. <td class="tabledata">0.0495 (19)</td>
  1803. <td class="tabledata">0.0000 (13)</td>
  1804. <td class="tabledata"><span style="font-family:Times">?</span>0.0004 (13)</td>
  1805. <td class="tabledata"><span style="font-family:Times">?</span>0.0054 (15)</td>
  1806. </tr>
  1807. <tr>
  1808. <td class="tabledata">C47</td>
  1809. <td class="tabledata">0.0318 (15)</td>
  1810. <td class="tabledata">0.067 (2)</td>
  1811. <td class="tabledata">0.0568 (19)</td>
  1812. <td class="tabledata">0.0066 (14)</td>
  1813. <td class="tabledata"><span style="font-family:Times">?</span>0.0026 (13)</td>
  1814. <td class="tabledata">0.0089 (16)</td>
  1815. </tr>
  1816. <tr>
  1817. <td class="tabledata">C48</td>
  1818. <td class="tabledata">0.0437 (16)</td>
  1819. <td class="tabledata">0.0440 (18)</td>
  1820. <td class="tabledata">0.0370 (16)</td>
  1821. <td class="tabledata"><span style="font-family:Times">?</span>0.0037 (13)</td>
  1822. <td class="tabledata">0.0002 (12)</td>
  1823. <td class="tabledata">0.0037 (14)</td>
  1824. </tr>
  1825. <tr>
  1826. <td class="tabledata">C55</td>
  1827. <td class="tabledata">0.0383 (16)</td>
  1828. <td class="tabledata">0.080 (2)</td>
  1829. <td class="tabledata">0.0450 (18)</td>
  1830. <td class="tabledata"><span style="font-family:Times">?</span>0.0029 (15)</td>
  1831. <td class="tabledata">0.0054 (13)</td>
  1832. <td class="tabledata">0.0156 (15)</td>
  1833. </tr>
  1834. <tr>
  1835. <td class="tabledata">C57</td>
  1836. <td class="tabledata">0.0512 (18)</td>
  1837. <td class="tabledata">0.059 (2)</td>
  1838. <td class="tabledata">0.0354 (17)</td>
  1839. <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (15)</td>
  1840. <td class="tabledata">0.0069 (13)</td>
  1841. <td class="tabledata">0.0072 (15)</td>
  1842. </tr>
  1843. <tr>
  1844. <td class="tabledata">C62</td>
  1845. <td class="tabledata">0.0480 (19)</td>
  1846. <td class="tabledata">0.070 (2)</td>
  1847. <td class="tabledata">0.077 (2)</td>
  1848. <td class="tabledata">0.0000 (16)</td>
  1849. <td class="tabledata"><span style="font-family:Times">?</span>0.0039 (16)</td>
  1850. <td class="tabledata">0.0214 (18)</td>
  1851. </tr>
  1852. <tr>
  1853. <td class="tabledata">O9</td>
  1854. <td class="tabledata">0.0626 (14)</td>
  1855. <td class="tabledata">0.0743 (16)</td>
  1856. <td class="tabledata">0.0444 (12)</td>
  1857. <td class="tabledata"><span style="font-family:Times">?</span>0.0070 (11)</td>
  1858. <td class="tabledata">0.0098 (10)</td>
  1859. <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (10)</td>
  1860. </tr>
  1861. <tr>
  1862. <td class="tabledata">O10</td>
  1863. <td class="tabledata">0.0288 (10)</td>
  1864. <td class="tabledata">0.0685 (14)</td>
  1865. <td class="tabledata">0.0592 (13)</td>
  1866. <td class="tabledata"><span style="font-family:Times">?</span>0.0029 (9)</td>
  1867. <td class="tabledata"><span style="font-family:Times">?</span>0.0033 (9)</td>
  1868. <td class="tabledata"><span style="font-family:Times">?</span>0.0138 (10)</td>
  1869. </tr>
  1870. <tr>
  1871. <td class="tabledata">O11</td>
  1872. <td class="tabledata">0.0315 (12)</td>
  1873. <td class="tabledata">0.0871 (17)</td>
  1874. <td class="tabledata">0.1094 (18)</td>
  1875. <td class="tabledata"><span style="font-family:Times">?</span>0.0028 (11)</td>
  1876. <td class="tabledata">0.0055 (11)</td>
  1877. <td class="tabledata"><span style="font-family:Times">?</span>0.0312 (13)</td>
  1878. </tr>
  1879. <tr>
  1880. <td class="tabledata">O12</td>
  1881. <td class="tabledata">0.0302 (10)</td>
  1882. <td class="tabledata">0.0586 (14)</td>
  1883. <td class="tabledata">0.0637 (13)</td>
  1884. <td class="tabledata"><span style="font-family:Times">?</span>0.0065 (9)</td>
  1885. <td class="tabledata"><span style="font-family:Times">?</span>0.0012 (9)</td>
  1886. <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (11)</td>
  1887. </tr>
  1888. <tr>
  1889. <td class="tabledata">N5</td>
  1890. <td class="tabledata">0.0310 (12)</td>
  1891. <td class="tabledata">0.0509 (16)</td>
  1892. <td class="tabledata">0.0505 (14)</td>
  1893. <td class="tabledata">0.0057 (11)</td>
  1894. <td class="tabledata"><span style="font-family:Times">?</span>0.0108 (10)</td>
  1895. <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (12)</td>
  1896. </tr>
  1897. <tr>
  1898. <td class="tabledata">N6</td>
  1899. <td class="tabledata">0.0308 (12)</td>
  1900. <td class="tabledata">0.0519 (15)</td>
  1901. <td class="tabledata">0.0492 (14)</td>
  1902. <td class="tabledata"><span style="font-family:Times">?</span>0.0020 (11)</td>
  1903. <td class="tabledata">0.0015 (10)</td>
  1904. <td class="tabledata"><span style="font-family:Times">?</span>0.0118 (11)</td>
  1905. </tr>
  1906. <tr>
  1907. <td class="tabledata">C22</td>
  1908. <td class="tabledata">0.0477 (18)</td>
  1909. <td class="tabledata">0.051 (2)</td>
  1910. <td class="tabledata">0.0478 (19)</td>
  1911. <td class="tabledata">0.0030 (15)</td>
  1912. <td class="tabledata">0.0062 (14)</td>
  1913. <td class="tabledata"><span style="font-family:Times">?</span>0.0099 (15)</td>
  1914. </tr>
  1915. <tr>
  1916. <td class="tabledata">C25</td>
  1917. <td class="tabledata">0.0276 (14)</td>
  1918. <td class="tabledata">0.0390 (17)</td>
  1919. <td class="tabledata">0.0437 (17)</td>
  1920. <td class="tabledata"><span style="font-family:Times">?</span>0.0014 (12)</td>
  1921. <td class="tabledata"><span style="font-family:Times">?</span>0.0043 (12)</td>
  1922. <td class="tabledata"><span style="font-family:Times">?</span>0.0044 (14)</td>
  1923. </tr>
  1924. <tr>
  1925. <td class="tabledata">C33</td>
  1926. <td class="tabledata">0.0301 (14)</td>
  1927. <td class="tabledata">0.059 (2)</td>
  1928. <td class="tabledata">0.0342 (15)</td>
  1929. <td class="tabledata">0.0027 (14)</td>
  1930. <td class="tabledata">0.0019 (12)</td>
  1931. <td class="tabledata">0.0018 (14)</td>
  1932. </tr>
  1933. <tr>
  1934. <td class="tabledata">C37</td>
  1935. <td class="tabledata">0.0313 (15)</td>
  1936. <td class="tabledata">0.0489 (18)</td>
  1937. <td class="tabledata">0.0414 (16)</td>
  1938. <td class="tabledata"><span style="font-family:Times">?</span>0.0010 (13)</td>
  1939. <td class="tabledata"><span style="font-family:Times">?</span>0.0003 (12)</td>
  1940. <td class="tabledata"><span style="font-family:Times">?</span>0.0002 (14)</td>
  1941. </tr>
  1942. <tr>
  1943. <td class="tabledata">C38</td>
  1944. <td class="tabledata">0.0361 (16)</td>
  1945. <td class="tabledata">0.053 (2)</td>
  1946. <td class="tabledata">0.0339 (16)</td>
  1947. <td class="tabledata">0.0029 (14)</td>
  1948. <td class="tabledata"><span style="font-family:Times">?</span>0.0011 (12)</td>
  1949. <td class="tabledata">0.0003 (14)</td>
  1950. </tr>
  1951. <tr>
  1952. <td class="tabledata">C42</td>
  1953. <td class="tabledata">0.0357 (16)</td>
  1954. <td class="tabledata">0.061 (2)</td>
  1955. <td class="tabledata">0.0380 (17)</td>
  1956. <td class="tabledata"><span style="font-family:Times">?</span>0.0056 (14)</td>
  1957. <td class="tabledata">0.0025 (13)</td>
  1958. <td class="tabledata">0.0009 (16)</td>
  1959. </tr>
  1960. <tr>
  1961. <td class="tabledata">C44</td>
  1962. <td class="tabledata">0.0403 (16)</td>
  1963. <td class="tabledata">0.0462 (18)</td>
  1964. <td class="tabledata">0.0459 (18)</td>
  1965. <td class="tabledata"><span style="font-family:Times">?</span>0.0027 (13)</td>
  1966. <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (13)</td>
  1967. <td class="tabledata">0.0001 (15)</td>
  1968. </tr>
  1969. <tr>
  1970. <td class="tabledata">C49</td>
  1971. <td class="tabledata">0.0413 (16)</td>
  1972. <td class="tabledata">0.0430 (18)</td>
  1973. <td class="tabledata">0.0413 (17)</td>
  1974. <td class="tabledata">0.0030 (13)</td>
  1975. <td class="tabledata"><span style="font-family:Times">?</span>0.0036 (12)</td>
  1976. <td class="tabledata"><span style="font-family:Times">?</span>0.0055 (14)</td>
  1977. </tr>
  1978. <tr>
  1979. <td class="tabledata">C52</td>
  1980. <td class="tabledata">0.0264 (14)</td>
  1981. <td class="tabledata">0.0466 (18)</td>
  1982. <td class="tabledata">0.0427 (16)</td>
  1983. <td class="tabledata"><span style="font-family:Times">?</span>0.0025 (12)</td>
  1984. <td class="tabledata"><span style="font-family:Times">?</span>0.0035 (12)</td>
  1985. <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (13)</td>
  1986. </tr>
  1987. <tr>
  1988. <td class="tabledata">C53</td>
  1989. <td class="tabledata">0.0349 (16)</td>
  1990. <td class="tabledata">0.055 (2)</td>
  1991. <td class="tabledata">0.0481 (18)</td>
  1992. <td class="tabledata"><span style="font-family:Times">?</span>0.0014 (15)</td>
  1993. <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (13)</td>
  1994. <td class="tabledata">0.0033 (15)</td>
  1995. </tr>
  1996. <tr>
  1997. <td class="tabledata">C54</td>
  1998. <td class="tabledata">0.0357 (15)</td>
  1999. <td class="tabledata">0.0398 (17)</td>
  2000. <td class="tabledata">0.059 (2)</td>
  2001. <td class="tabledata">0.0057 (13)</td>
  2002. <td class="tabledata"><span style="font-family:Times">?</span>0.0021 (13)</td>
  2003. <td class="tabledata"><span style="font-family:Times">?</span>0.0015 (15)</td>
  2004. </tr>
  2005. <tr>
  2006. <td class="tabledata">C56</td>
  2007. <td class="tabledata">0.0411 (16)</td>
  2008. <td class="tabledata">0.068 (2)</td>
  2009. <td class="tabledata">0.0544 (19)</td>
  2010. <td class="tabledata">0.0036 (15)</td>
  2011. <td class="tabledata">0.0084 (14)</td>
  2012. <td class="tabledata"><span style="font-family:Times">?</span>0.0106 (15)</td>
  2013. </tr>
  2014. <tr>
  2015. <td class="tabledata">C60</td>
  2016. <td class="tabledata">0.0366 (16)</td>
  2017. <td class="tabledata">0.059 (2)</td>
  2018. <td class="tabledata">0.070 (2)</td>
  2019. <td class="tabledata"><span style="font-family:Times">?</span>0.0095 (14)</td>
  2020. <td class="tabledata"><span style="font-family:Times">?</span>0.0065 (14)</td>
  2021. <td class="tabledata"><span style="font-family:Times">?</span>0.0077 (16)</td>
  2022. </tr>
  2023. <tr>
  2024. <td class="tabledata">C61</td>
  2025. <td class="tabledata">0.056 (2)</td>
  2026. <td class="tabledata">0.060 (2)</td>
  2027. <td class="tabledata">0.093 (3)</td>
  2028. <td class="tabledata">0.0000 (17)</td>
  2029. <td class="tabledata"><span style="font-family:Times">?</span>0.0132 (18)</td>
  2030. <td class="tabledata"><span style="font-family:Times">?</span>0.0122 (19)</td>
  2031. </tr>
  2032. <tr>
  2033. <td class="tabledata">O13</td>
  2034. <td class="tabledata">0.0445 (15)</td>
  2035. <td class="tabledata">0.109 (2)</td>
  2036. <td class="tabledata">0.0898 (18)</td>
  2037. <td class="tabledata">0.0123 (14)</td>
  2038. <td class="tabledata"><span style="font-family:Times">?</span>0.0036 (14)</td>
  2039. <td class="tabledata"><span style="font-family:Times">?</span>0.0457 (15)</td>
  2040. </tr>
  2041. <tr>
  2042. <td class="tabledata">O14</td>
  2043. <td class="tabledata">0.0466 (15)</td>
  2044. <td class="tabledata">0.102 (2)</td>
  2045. <td class="tabledata">0.103 (2)</td>
  2046. <td class="tabledata"><span style="font-family:Times">?</span>0.0050 (14)</td>
  2047. <td class="tabledata"><span style="font-family:Times">?</span>0.0046 (14)</td>
  2048. <td class="tabledata">0.0502 (16)</td>
  2049. </tr>
  2050. <tr>
  2051. <td class="tabledata">O15</td>
  2052. <td class="tabledata">0.0438 (14)</td>
  2053. <td class="tabledata">0.131 (2)</td>
  2054. <td class="tabledata">0.0886 (19)</td>
  2055. <td class="tabledata"><span style="font-family:Times">?</span>0.0107 (15)</td>
  2056. <td class="tabledata"><span style="font-family:Times">?</span>0.0047 (13)</td>
  2057. <td class="tabledata">0.0552 (16)</td>
  2058. </tr>
  2059. </table>
  2060. </div>
  2061. <!-- endtablewrapadpsdiv -->
  2062. <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
  2063. parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
  2064. <!-- endtoplinkspan --><!-- startgeom -->
  2065. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
  2066. <colgroup span="4">
  2067. <col width="30%"/>
  2068. <col width="20%"/>
  2069. <col width="30%"/>
  2070. <col width="20%"/></colgroup>
  2071. <tr>
  2072. <td width="30%" class="tabledata">O1-C35</td>
  2073. <td width="20%" class="tabledata">1.371 (3)</td>
  2074. <td width="30%" class="tabledata">C58-H58B</td>
  2075. <td width="20%" class="tabledata">0.97</td>
  2076. </tr>
  2077. <tr>
  2078. <td width="30%" class="tabledata">O2-C29</td>
  2079. <td width="20%" class="tabledata">1.243 (3)</td>
  2080. <td width="30%" class="tabledata">C58-H58A</td>
  2081. <td width="20%" class="tabledata">0.97</td>
  2082. </tr>
  2083. <tr>
  2084. <td width="30%" class="tabledata">O3-C41</td>
  2085. <td width="20%" class="tabledata">1.208 (3)</td>
  2086. <td width="30%" class="tabledata">C59-H59A</td>
  2087. <td width="20%" class="tabledata">0.96</td>
  2088. </tr>
  2089. <tr>
  2090. <td width="30%" class="tabledata">O4-C41</td>
  2091. <td width="20%" class="tabledata">1.339 (3)</td>
  2092. <td width="30%" class="tabledata">C59-H59C</td>
  2093. <td width="20%" class="tabledata">0.96</td>
  2094. </tr>
  2095. <tr>
  2096. <td width="30%" class="tabledata">O4-C58</td>
  2097. <td width="20%" class="tabledata">1.456 (3)</td>
  2098. <td width="30%" class="tabledata">C59-H59B</td>
  2099. <td width="20%" class="tabledata">0.96</td>
  2100. </tr>
  2101. <tr>
  2102. <td width="30%" class="tabledata">O1-H1</td>
  2103. <td width="20%" class="tabledata">0.82</td>
  2104. <td width="30%" class="tabledata">C63-H63B</td>
  2105. <td width="20%" class="tabledata">0.96</td>
  2106. </tr>
  2107. <tr>
  2108. <td width="30%" class="tabledata">O5-C31</td>
  2109. <td width="20%" class="tabledata">1.370 (3)</td>
  2110. <td width="30%" class="tabledata">C63-H63C</td>
  2111. <td width="20%" class="tabledata">0.96</td>
  2112. </tr>
  2113. <tr>
  2114. <td width="30%" class="tabledata">O6-C8</td>
  2115. <td width="20%" class="tabledata">1.240 (3)</td>
  2116. <td width="30%" class="tabledata">C63-H63A</td>
  2117. <td width="20%" class="tabledata">0.96</td>
  2118. </tr>
  2119. <tr>
  2120. <td width="30%" class="tabledata">O7-C17</td>
  2121. <td width="20%" class="tabledata">1.212 (3)</td>
  2122. <td width="30%" class="tabledata">C14-C34</td>
  2123. <td width="20%" class="tabledata">1.527 (3)</td>
  2124. </tr>
  2125. <tr>
  2126. <td width="30%" class="tabledata">O8-C17</td>
  2127. <td width="20%" class="tabledata">1.349 (3)</td>
  2128. <td width="30%" class="tabledata">C14-C26</td>
  2129. <td width="20%" class="tabledata">1.385 (3)</td>
  2130. </tr>
  2131. <tr>
  2132. <td width="30%" class="tabledata">O8-C47</td>
  2133. <td width="20%" class="tabledata">1.450 (3)</td>
  2134. <td width="30%" class="tabledata">C14-C48</td>
  2135. <td width="20%" class="tabledata">1.382 (3)</td>
  2136. </tr>
  2137. <tr>
  2138. <td width="30%" class="tabledata">O5-H5</td>
  2139. <td width="20%" class="tabledata">0.82</td>
  2140. <td width="30%" class="tabledata">C17-C32</td>
  2141. <td width="20%" class="tabledata">1.463 (3)</td>
  2142. </tr>
  2143. <tr>
  2144. <td width="30%" class="tabledata">O9-C42</td>
  2145. <td width="20%" class="tabledata">1.370 (3)</td>
  2146. <td width="30%" class="tabledata">C23-C55</td>
  2147. <td width="20%" class="tabledata">1.491 (3)</td>
  2148. </tr>
  2149. <tr>
  2150. <td width="30%" class="tabledata">O10-C38</td>
  2151. <td width="20%" class="tabledata">1.242 (3)</td>
  2152. <td width="30%" class="tabledata">C23-C32</td>
  2153. <td width="20%" class="tabledata">1.345 (4)</td>
  2154. </tr>
  2155. <tr>
  2156. <td width="30%" class="tabledata">O11-C53</td>
  2157. <td width="20%" class="tabledata">1.212 (3)</td>
  2158. <td width="30%" class="tabledata">C26-C57</td>
  2159. <td width="20%" class="tabledata">1.371 (4)</td>
  2160. </tr>
  2161. <tr>
  2162. <td width="30%" class="tabledata">O12-C60</td>
  2163. <td width="20%" class="tabledata">1.445 (3)</td>
  2164. <td width="30%" class="tabledata">C31-C57</td>
  2165. <td width="20%" class="tabledata">1.376 (4)</td>
  2166. </tr>
  2167. <tr>
  2168. <td width="30%" class="tabledata">O12-C53</td>
  2169. <td width="20%" class="tabledata">1.340 (4)</td>
  2170. <td width="30%" class="tabledata">C31-C39</td>
  2171. <td width="20%" class="tabledata">1.377 (4)</td>
  2172. </tr>
  2173. <tr>
  2174. <td width="30%" class="tabledata">O9-H9A</td>
  2175. <td width="20%" class="tabledata">0.82</td>
  2176. <td width="30%" class="tabledata">C32-C34</td>
  2177. <td width="20%" class="tabledata">1.514 (3)</td>
  2178. </tr>
  2179. <tr>
  2180. <td width="30%" class="tabledata">O13-H13A</td>
  2181. <td width="20%" class="tabledata">0.89 (3)</td>
  2182. <td width="30%" class="tabledata">C39-C48</td>
  2183. <td width="20%" class="tabledata">1.381 (4)</td>
  2184. </tr>
  2185. <tr>
  2186. <td width="30%" class="tabledata">O13-H13B</td>
  2187. <td width="20%" class="tabledata">0.86 (3)</td>
  2188. <td width="30%" class="tabledata">C47-C62</td>
  2189. <td width="20%" class="tabledata">1.493 (4)</td>
  2190. </tr>
  2191. <tr>
  2192. <td width="30%" class="tabledata">O14-H14A</td>
  2193. <td width="20%" class="tabledata">0.93 (4)</td>
  2194. <td width="30%" class="tabledata">C26-H26</td>
  2195. <td width="20%" class="tabledata">0.93</td>
  2196. </tr>
  2197. <tr>
  2198. <td width="30%" class="tabledata">O14-H14B</td>
  2199. <td width="20%" class="tabledata">0.86 (3)</td>
  2200. <td width="30%" class="tabledata">C34-H34</td>
  2201. <td width="20%" class="tabledata">0.98</td>
  2202. </tr>
  2203. <tr>
  2204. <td width="30%" class="tabledata">N1-C29</td>
  2205. <td width="20%" class="tabledata">1.330 (3)</td>
  2206. <td width="30%" class="tabledata">C39-H39</td>
  2207. <td width="20%" class="tabledata">0.93</td>
  2208. </tr>
  2209. <tr>
  2210. <td width="30%" class="tabledata">N1-C9</td>
  2211. <td width="20%" class="tabledata">1.473 (3)</td>
  2212. <td width="30%" class="tabledata">C47-H47B</td>
  2213. <td width="20%" class="tabledata">0.97</td>
  2214. </tr>
  2215. <tr>
  2216. <td width="30%" class="tabledata">N2-C29</td>
  2217. <td width="20%" class="tabledata">1.364 (3)</td>
  2218. <td width="30%" class="tabledata">C47-H47A</td>
  2219. <td width="20%" class="tabledata">0.97</td>
  2220. </tr>
  2221. <tr>
  2222. <td width="30%" class="tabledata">N2-C30</td>
  2223. <td width="20%" class="tabledata">1.383 (3)</td>
  2224. <td width="30%" class="tabledata">C48-H48</td>
  2225. <td width="20%" class="tabledata">0.93</td>
  2226. </tr>
  2227. <tr>
  2228. <td width="30%" class="tabledata">N1-H11</td>
  2229. <td width="20%" class="tabledata">0.86</td>
  2230. <td width="30%" class="tabledata">C55-H55C</td>
  2231. <td width="20%" class="tabledata">0.96</td>
  2232. </tr>
  2233. <tr>
  2234. <td width="30%" class="tabledata">N2-H2</td>
  2235. <td width="20%" class="tabledata">0.86</td>
  2236. <td width="30%" class="tabledata">C55-H55A</td>
  2237. <td width="20%" class="tabledata">0.96</td>
  2238. </tr>
  2239. <tr>
  2240. <td width="30%" class="tabledata">O15-H15B</td>
  2241. <td width="20%" class="tabledata">0.88 (3)</td>
  2242. <td width="30%" class="tabledata">C55-H55B</td>
  2243. <td width="20%" class="tabledata">0.96</td>
  2244. </tr>
  2245. <tr>
  2246. <td width="30%" class="tabledata">O15-H15A</td>
  2247. <td width="20%" class="tabledata">1.03 (4)</td>
  2248. <td width="30%" class="tabledata">C57-H57</td>
  2249. <td width="20%" class="tabledata">0.93</td>
  2250. </tr>
  2251. <tr>
  2252. <td width="30%" class="tabledata">N3-C34</td>
  2253. <td width="20%" class="tabledata">1.471 (3)</td>
  2254. <td width="30%" class="tabledata">C62-H62C</td>
  2255. <td width="20%" class="tabledata">0.96</td>
  2256. </tr>
  2257. <tr>
  2258. <td width="30%" class="tabledata">N3-C8</td>
  2259. <td width="20%" class="tabledata">1.327 (3)</td>
  2260. <td width="30%" class="tabledata">C62-H62B</td>
  2261. <td width="20%" class="tabledata">0.96</td>
  2262. </tr>
  2263. <tr>
  2264. <td width="30%" class="tabledata">N4-C23</td>
  2265. <td width="20%" class="tabledata">1.388 (3)</td>
  2266. <td width="30%" class="tabledata">C62-H62A</td>
  2267. <td width="20%" class="tabledata">0.96</td>
  2268. </tr>
  2269. <tr>
  2270. <td width="30%" class="tabledata">N4-C8</td>
  2271. <td width="20%" class="tabledata">1.360 (3)</td>
  2272. <td width="30%" class="tabledata">C22-C54</td>
  2273. <td width="20%" class="tabledata">1.384 (4)</td>
  2274. </tr>
  2275. <tr>
  2276. <td width="30%" class="tabledata">N3-H3</td>
  2277. <td width="20%" class="tabledata">0.86</td>
  2278. <td width="30%" class="tabledata">C22-C42</td>
  2279. <td width="20%" class="tabledata">1.371 (4)</td>
  2280. </tr>
  2281. <tr>
  2282. <td width="30%" class="tabledata">N4-H4</td>
  2283. <td width="20%" class="tabledata">0.86</td>
  2284. <td width="30%" class="tabledata">C25-C54</td>
  2285. <td width="20%" class="tabledata">1.384 (4)</td>
  2286. </tr>
  2287. <tr>
  2288. <td width="30%" class="tabledata">N5-C52</td>
  2289. <td width="20%" class="tabledata">1.472 (3)</td>
  2290. <td width="30%" class="tabledata">C25-C52</td>
  2291. <td width="20%" class="tabledata">1.524 (3)</td>
  2292. </tr>
  2293. <tr>
  2294. <td width="30%" class="tabledata">N5-C38</td>
  2295. <td width="20%" class="tabledata">1.327 (3)</td>
  2296. <td width="30%" class="tabledata">C25-C49</td>
  2297. <td width="20%" class="tabledata">1.380 (4)</td>
  2298. </tr>
  2299. <tr>
  2300. <td width="30%" class="tabledata">N6-C38</td>
  2301. <td width="20%" class="tabledata">1.367 (3)</td>
  2302. <td width="30%" class="tabledata">C33-C56</td>
  2303. <td width="20%" class="tabledata">1.491 (4)</td>
  2304. </tr>
  2305. <tr>
  2306. <td width="30%" class="tabledata">N6-C33</td>
  2307. <td width="20%" class="tabledata">1.396 (3)</td>
  2308. <td width="30%" class="tabledata">C33-C37</td>
  2309. <td width="20%" class="tabledata">1.337 (4)</td>
  2310. </tr>
  2311. <tr>
  2312. <td width="30%" class="tabledata">N5-H511</td>
  2313. <td width="20%" class="tabledata">0.86</td>
  2314. <td width="30%" class="tabledata">C37-C53</td>
  2315. <td width="20%" class="tabledata">1.464 (3)</td>
  2316. </tr>
  2317. <tr>
  2318. <td width="30%" class="tabledata">N6-H6</td>
  2319. <td width="20%" class="tabledata">0.86</td>
  2320. <td width="30%" class="tabledata">C37-C52</td>
  2321. <td width="20%" class="tabledata">1.517 (3)</td>
  2322. </tr>
  2323. <tr>
  2324. <td width="30%" class="tabledata">C9-C24</td>
  2325. <td width="20%" class="tabledata">1.511 (3)</td>
  2326. <td width="30%" class="tabledata">C42-C44</td>
  2327. <td width="20%" class="tabledata">1.379 (4)</td>
  2328. </tr>
  2329. <tr>
  2330. <td width="30%" class="tabledata">C9-C18</td>
  2331. <td width="20%" class="tabledata">1.525 (3)</td>
  2332. <td width="30%" class="tabledata">C44-C49</td>
  2333. <td width="20%" class="tabledata">1.378 (4)</td>
  2334. </tr>
  2335. <tr>
  2336. <td width="30%" class="tabledata">C18-C27</td>
  2337. <td width="20%" class="tabledata">1.383 (4)</td>
  2338. <td width="30%" class="tabledata">C60-C61</td>
  2339. <td width="20%" class="tabledata">1.491 (4)</td>
  2340. </tr>
  2341. <tr>
  2342. <td width="30%" class="tabledata">C18-C43</td>
  2343. <td width="20%" class="tabledata">1.386 (4)</td>
  2344. <td width="30%" class="tabledata">C22-H22</td>
  2345. <td width="20%" class="tabledata">0.93</td>
  2346. </tr>
  2347. <tr>
  2348. <td width="30%" class="tabledata">C24-C30</td>
  2349. <td width="20%" class="tabledata">1.351 (4)</td>
  2350. <td width="30%" class="tabledata">C44-H44</td>
  2351. <td width="20%" class="tabledata">0.93</td>
  2352. </tr>
  2353. <tr>
  2354. <td width="30%" class="tabledata">C24-C41</td>
  2355. <td width="20%" class="tabledata">1.464 (3)</td>
  2356. <td width="30%" class="tabledata">C49-H49</td>
  2357. <td width="20%" class="tabledata">0.93</td>
  2358. </tr>
  2359. <tr>
  2360. <td width="30%" class="tabledata">C27-C36</td>
  2361. <td width="20%" class="tabledata">1.376 (4)</td>
  2362. <td width="30%" class="tabledata">C52-H52</td>
  2363. <td width="20%" class="tabledata">0.98</td>
  2364. </tr>
  2365. <tr>
  2366. <td width="30%" class="tabledata">C30-C59</td>
  2367. <td width="20%" class="tabledata">1.492 (3)</td>
  2368. <td width="30%" class="tabledata">C54-H54</td>
  2369. <td width="20%" class="tabledata">0.93</td>
  2370. </tr>
  2371. <tr>
  2372. <td width="30%" class="tabledata">C35-C36</td>
  2373. <td width="20%" class="tabledata">1.384 (4)</td>
  2374. <td width="30%" class="tabledata">C56-H56A</td>
  2375. <td width="20%" class="tabledata">0.96</td>
  2376. </tr>
  2377. <tr>
  2378. <td width="30%" class="tabledata">C35-C51</td>
  2379. <td width="20%" class="tabledata">1.369 (4)</td>
  2380. <td width="30%" class="tabledata">C56-H56B</td>
  2381. <td width="20%" class="tabledata">0.96</td>
  2382. </tr>
  2383. <tr>
  2384. <td width="30%" class="tabledata">C43-C51</td>
  2385. <td width="20%" class="tabledata">1.382 (4)</td>
  2386. <td width="30%" class="tabledata">C56-H56C</td>
  2387. <td width="20%" class="tabledata">0.96</td>
  2388. </tr>
  2389. <tr>
  2390. <td width="30%" class="tabledata">C58-C63</td>
  2391. <td width="20%" class="tabledata">1.451 (5)</td>
  2392. <td width="30%" class="tabledata">C60-H60A</td>
  2393. <td width="20%" class="tabledata">0.97</td>
  2394. </tr>
  2395. <tr>
  2396. <td width="30%" class="tabledata">C9-H9</td>
  2397. <td width="20%" class="tabledata">0.98</td>
  2398. <td width="30%" class="tabledata">C60-H60B</td>
  2399. <td width="20%" class="tabledata">0.97</td>
  2400. </tr>
  2401. <tr>
  2402. <td width="30%" class="tabledata">C27-H27</td>
  2403. <td width="20%" class="tabledata">0.93</td>
  2404. <td width="30%" class="tabledata">C61-H61C</td>
  2405. <td width="20%" class="tabledata">0.96</td>
  2406. </tr>
  2407. <tr>
  2408. <td width="30%" class="tabledata">C36-H36</td>
  2409. <td width="20%" class="tabledata">0.93</td>
  2410. <td width="30%" class="tabledata">C61-H61A</td>
  2411. <td width="20%" class="tabledata">0.96</td>
  2412. </tr>
  2413. <tr>
  2414. <td width="30%" class="tabledata">C43-H43</td>
  2415. <td width="20%" class="tabledata">0.93</td>
  2416. <td width="30%" class="tabledata">C61-H61B</td>
  2417. <td width="20%" class="tabledata">0.96</td>
  2418. </tr>
  2419. <tr>
  2420. <td width="30%" class="tabledata">C51-H51</td>
  2421. <td width="20%" class="tabledata">0.93</td>
  2422. <td width="30%" class="tabledata"/>
  2423. <td width="20%" class="tabledata"/>
  2424. </tr>
  2425. <tr>
  2426. <td width="25%" class="tabledata"/>
  2427. <td width="25%" class="tabledata"/>
  2428. <td width="25%" class="tabledata"/>
  2429. <td width="25%" class="tabledata"/>
  2430. </tr>
  2431. <tr>
  2432. <td width="30%" class="tabledata">O1···O14</td>
  2433. <td width="20%" class="tabledata">2.657 (3)</td>
  2434. <td width="30%" class="tabledata">
  2435. C51···H54<sup>ii</sup></td>
  2436. <td width="20%" class="tabledata">3.00</td>
  2437. </tr>
  2438. <tr>
  2439. <td width="30%" class="tabledata">
  2440. O2···C8<sup>i</sup></td>
  2441. <td width="20%" class="tabledata">3.313 (3)</td>
  2442. <td width="30%" class="tabledata">
  2443. C53···H14B<sup>viii</sup></td>
  2444. <td width="20%" class="tabledata">3.06 (3)</td>
  2445. </tr>
  2446. <tr>
  2447. <td width="30%" class="tabledata">O2···O13</td>
  2448. <td width="20%" class="tabledata">2.834 (3)</td>
  2449. <td width="30%" class="tabledata">C53···H56C</td>
  2450. <td width="20%" class="tabledata">2.67</td>
  2451. </tr>
  2452. <tr>
  2453. <td width="30%" class="tabledata">
  2454. O2···O9<sup>ii</sup></td>
  2455. <td width="20%" class="tabledata">3.225 (3)</td>
  2456. <td width="30%" class="tabledata">
  2457. C54···H39<sup>vii</sup></td>
  2458. <td width="20%" class="tabledata">3.09</td>
  2459. </tr>
  2460. <tr>
  2461. <td width="30%" class="tabledata">
  2462. O2···N2<sup>iii</sup></td>
  2463. <td width="20%" class="tabledata">2.882 (3)</td>
  2464. <td width="30%" class="tabledata">
  2465. C56···H60A<sup>xi</sup></td>
  2466. <td width="20%" class="tabledata">3.06</td>
  2467. </tr>
  2468. <tr>
  2469. <td width="30%" class="tabledata">O3···C59</td>
  2470. <td width="20%" class="tabledata">2.834 (3)</td>
  2471. <td width="30%" class="tabledata">
  2472. C56···H15A<sup>i</sup></td>
  2473. <td width="20%" class="tabledata">3.08 (4)</td>
  2474. </tr>
  2475. <tr>
  2476. <td width="30%" class="tabledata">
  2477. O3···O13<sup>iv</sup></td>
  2478. <td width="20%" class="tabledata">2.789 (3)</td>
  2479. <td width="30%" class="tabledata">
  2480. C58···H13A<sup>iv</sup></td>
  2481. <td width="20%" class="tabledata">3.04 (3)</td>
  2482. </tr>
  2483. <tr>
  2484. <td width="30%" class="tabledata">O4···C18</td>
  2485. <td width="20%" class="tabledata">3.068 (3)</td>
  2486. <td width="30%" class="tabledata">
  2487. C60···H14B<sup>viii</sup></td>
  2488. <td width="20%" class="tabledata">2.96 (4)</td>
  2489. </tr>
  2490. <tr>
  2491. <td width="30%" class="tabledata">O5···O13</td>
  2492. <td width="20%" class="tabledata">2.633 (3)</td>
  2493. <td width="30%" class="tabledata">H1···H14A</td>
  2494. <td width="20%" class="tabledata">2.36</td>
  2495. </tr>
  2496. <tr>
  2497. <td width="30%" class="tabledata">O5···N1</td>
  2498. <td width="20%" class="tabledata">32 (3)</td>
  2499. <td width="30%" class="tabledata">H1···H36</td>
  2500. <td width="20%" class="tabledata">2.30</td>
  2501. </tr>
  2502. <tr>
  2503. <td width="30%" class="tabledata">
  2504. O6···N6<sup>v</sup></td>
  2505. <td width="20%" class="tabledata">2.862 (3)</td>
  2506. <td width="30%" class="tabledata">
  2507. H1···H511<sup>ii</sup></td>
  2508. <td width="20%" class="tabledata">2.43</td>
  2509. </tr>
  2510. <tr>
  2511. <td width="30%" class="tabledata">O6···O15</td>
  2512. <td width="20%" class="tabledata">2.747 (3)</td>
  2513. <td width="30%" class="tabledata">H1···H14B</td>
  2514. <td width="20%" class="tabledata">2.52</td>
  2515. </tr>
  2516. <tr>
  2517. <td width="30%" class="tabledata">
  2518. O6···C29<sup>v</sup></td>
  2519. <td width="20%" class="tabledata">3.325 (3)</td>
  2520. <td width="30%" class="tabledata">H1···O14</td>
  2521. <td width="20%" class="tabledata">1.84</td>
  2522. </tr>
  2523. <tr>
  2524. <td width="30%" class="tabledata">O7···C55</td>
  2525. <td width="20%" class="tabledata">2.858 (3)</td>
  2526. <td width="30%" class="tabledata">
  2527. H2···O2<sup>iii</sup></td>
  2528. <td width="20%" class="tabledata">2.05</td>
  2529. </tr>
  2530. <tr>
  2531. <td width="30%" class="tabledata">
  2532. O7···O15<sup>vi</sup></td>
  2533. <td width="20%" class="tabledata">2.809 (3)</td>
  2534. <td width="30%" class="tabledata">H2···H59B</td>
  2535. <td width="20%" class="tabledata">2.17</td>
  2536. </tr>
  2537. <tr>
  2538. <td width="30%" class="tabledata">O8···C14</td>
  2539. <td width="20%" class="tabledata">3.158 (3)</td>
  2540. <td width="30%" class="tabledata">
  2541. H2···C29<sup>iii</sup></td>
  2542. <td width="20%" class="tabledata">2.94</td>
  2543. </tr>
  2544. <tr>
  2545. <td width="30%" class="tabledata">O9···N3</td>
  2546. <td width="20%" class="tabledata">3.079 (3)</td>
  2547. <td width="30%" class="tabledata">H3···O9</td>
  2548. <td width="20%" class="tabledata">2.25</td>
  2549. </tr>
  2550. <tr>
  2551. <td width="30%" class="tabledata">
  2552. O9···O2<sup>vii</sup></td>
  2553. <td width="20%" class="tabledata">3.225 (3)</td>
  2554. <td width="30%" class="tabledata">H3···H9A</td>
  2555. <td width="20%" class="tabledata">2.33</td>
  2556. </tr>
  2557. <tr>
  2558. <td width="30%" class="tabledata">O9···O15</td>
  2559. <td width="20%" class="tabledata">2.627 (3)</td>
  2560. <td width="30%" class="tabledata">
  2561. H4···O10<sup>v</sup></td>
  2562. <td width="20%" class="tabledata">1.99</td>
  2563. </tr>
  2564. <tr>
  2565. <td width="30%" class="tabledata">
  2566. O10···O14<sup>vii</sup></td>
  2567. <td width="20%" class="tabledata">2.752 (3)</td>
  2568. <td width="30%" class="tabledata">H4···H55B</td>
  2569. <td width="20%" class="tabledata">2.32</td>
  2570. </tr>
  2571. <tr>
  2572. <td width="30%" class="tabledata">
  2573. O10···N4<sup>i</sup></td>
  2574. <td width="20%" class="tabledata">2.854 (3)</td>
  2575. <td width="30%" class="tabledata">
  2576. H4···C38<sup>v</sup></td>
  2577. <td width="20%" class="tabledata">2.88</td>
  2578. </tr>
  2579. <tr>
  2580. <td width="30%" class="tabledata">
  2581. O11···O14<sup>viii</sup></td>
  2582. <td width="20%" class="tabledata">2.856 (3)</td>
  2583. <td width="30%" class="tabledata">H5···H13B</td>
  2584. <td width="20%" class="tabledata">2.17</td>
  2585. </tr>
  2586. <tr>
  2587. <td width="30%" class="tabledata">O11···C56</td>
  2588. <td width="20%" class="tabledata">2.890 (3)</td>
  2589. <td width="30%" class="tabledata">H5···H13A</td>
  2590. <td width="20%" class="tabledata">2.30</td>
  2591. </tr>
  2592. <tr>
  2593. <td width="30%" class="tabledata">O12···C25</td>
  2594. <td width="20%" class="tabledata">3.108 (3)</td>
  2595. <td width="30%" class="tabledata">H5···O13</td>
  2596. <td width="20%" class="tabledata">1.82</td>
  2597. </tr>
  2598. <tr>
  2599. <td width="30%" class="tabledata">O13···O5</td>
  2600. <td width="20%" class="tabledata">2.633 (3)</td>
  2601. <td width="30%" class="tabledata">H5···H39</td>
  2602. <td width="20%" class="tabledata">2.32</td>
  2603. </tr>
  2604. <tr>
  2605. <td width="30%" class="tabledata">
  2606. O13···O3<sup>vi</sup></td>
  2607. <td width="20%" class="tabledata">2.789 (3)</td>
  2608. <td width="30%" class="tabledata">H5···H11</td>
  2609. <td width="20%" class="tabledata">2.26</td>
  2610. </tr>
  2611. <tr>
  2612. <td width="30%" class="tabledata">O13···O2</td>
  2613. <td width="20%" class="tabledata">2.834 (3)</td>
  2614. <td width="30%" class="tabledata">
  2615. H6···O6<sup>i</sup></td>
  2616. <td width="20%" class="tabledata">2.05</td>
  2617. </tr>
  2618. <tr>
  2619. <td width="30%" class="tabledata">
  2620. O14···O11<sup>ix</sup></td>
  2621. <td width="20%" class="tabledata">2.856 (3)</td>
  2622. <td width="30%" class="tabledata">H6···H56B</td>
  2623. <td width="20%" class="tabledata">2.30</td>
  2624. </tr>
  2625. <tr>
  2626. <td width="30%" class="tabledata">
  2627. O14···C60<sup>ix</sup></td>
  2628. <td width="20%" class="tabledata">3.273 (3)</td>
  2629. <td width="30%" class="tabledata">
  2630. H6···C8<sup>i</sup></td>
  2631. <td width="20%" class="tabledata">2.93</td>
  2632. </tr>
  2633. <tr>
  2634. <td width="30%" class="tabledata">
  2635. O14···O10<sup>ii</sup></td>
  2636. <td width="20%" class="tabledata">2.752 (3)</td>
  2637. <td width="30%" class="tabledata">H9···O4</td>
  2638. <td width="20%" class="tabledata">2.39</td>
  2639. </tr>
  2640. <tr>
  2641. <td width="30%" class="tabledata">O14···O1</td>
  2642. <td width="20%" class="tabledata">2.657 (3)</td>
  2643. <td width="30%" class="tabledata">H9···H43</td>
  2644. <td width="20%" class="tabledata">2.43</td>
  2645. </tr>
  2646. <tr>
  2647. <td width="30%" class="tabledata">O15···C42</td>
  2648. <td width="20%" class="tabledata">3.395 (4)</td>
  2649. <td width="30%" class="tabledata">H9A···H44</td>
  2650. <td width="20%" class="tabledata">2.33</td>
  2651. </tr>
  2652. <tr>
  2653. <td width="30%" class="tabledata">O15···O9</td>
  2654. <td width="20%" class="tabledata">2.627 (3)</td>
  2655. <td width="30%" class="tabledata">H9A···H15A</td>
  2656. <td width="20%" class="tabledata">2.30</td>
  2657. </tr>
  2658. <tr>
  2659. <td width="30%" class="tabledata">
  2660. O15···C47<sup>iv</sup></td>
  2661. <td width="20%" class="tabledata">3.392 (4)</td>
  2662. <td width="30%" class="tabledata">H9A···H15B</td>
  2663. <td width="20%" class="tabledata">2.41</td>
  2664. </tr>
  2665. <tr>
  2666. <td width="30%" class="tabledata">O15···C44</td>
  2667. <td width="20%" class="tabledata">3.378 (4)</td>
  2668. <td width="30%" class="tabledata">H9A···H3</td>
  2669. <td width="20%" class="tabledata">2.33</td>
  2670. </tr>
  2671. <tr>
  2672. <td width="30%" class="tabledata">O15···O6</td>
  2673. <td width="20%" class="tabledata">2.747 (3)</td>
  2674. <td width="30%" class="tabledata">H9A···O15</td>
  2675. <td width="20%" class="tabledata">1.81</td>
  2676. </tr>
  2677. <tr>
  2678. <td width="30%" class="tabledata">
  2679. O15···O7<sup>iv</sup></td>
  2680. <td width="20%" class="tabledata">2.809 (3)</td>
  2681. <td width="30%" class="tabledata">H11···C31</td>
  2682. <td width="20%" class="tabledata">3.03</td>
  2683. </tr>
  2684. <tr>
  2685. <td width="30%" class="tabledata">
  2686. O1···H511<sup>ii</sup></td>
  2687. <td width="20%" class="tabledata">2.47</td>
  2688. <td width="30%" class="tabledata">H11···H5</td>
  2689. <td width="20%" class="tabledata">2.26</td>
  2690. </tr>
  2691. <tr>
  2692. <td width="30%" class="tabledata">
  2693. O1···H56A<sup>v</sup></td>
  2694. <td width="20%" class="tabledata">2.80</td>
  2695. <td width="30%" class="tabledata">H11···O5</td>
  2696. <td width="20%" class="tabledata">2.14</td>
  2697. </tr>
  2698. <tr>
  2699. <td width="30%" class="tabledata">O2···H13B</td>
  2700. <td width="20%" class="tabledata">2.02 (3)</td>
  2701. <td width="30%" class="tabledata">
  2702. H13A···O3<sup>vi</sup></td>
  2703. <td width="20%" class="tabledata">1.91 (3)</td>
  2704. </tr>
  2705. <tr>
  2706. <td width="30%" class="tabledata">
  2707. O2···H2<sup>iii</sup></td>
  2708. <td width="20%" class="tabledata">2.05</td>
  2709. <td width="30%" class="tabledata">H13A···H5</td>
  2710. <td width="20%" class="tabledata">2.30</td>
  2711. </tr>
  2712. <tr>
  2713. <td width="30%" class="tabledata">
  2714. O2···H59B<sup>iii</sup></td>
  2715. <td width="20%" class="tabledata">2.83</td>
  2716. <td width="30%" class="tabledata">
  2717. H13A···C58<sup>vi</sup></td>
  2718. <td width="20%" class="tabledata">3.04 (3)</td>
  2719. </tr>
  2720. <tr>
  2721. <td width="30%" class="tabledata">
  2722. O3···H13A<sup>iv</sup></td>
  2723. <td width="20%" class="tabledata">1.91 (3)</td>
  2724. <td width="30%" class="tabledata">
  2725. H13A···C41<sup>vi</sup></td>
  2726. <td width="20%" class="tabledata">2.96 (3)</td>
  2727. </tr>
  2728. <tr>
  2729. <td width="30%" class="tabledata">O3···H58B</td>
  2730. <td width="20%" class="tabledata">2.57</td>
  2731. <td width="30%" class="tabledata">
  2732. H13A···H58B<sup>vi</sup></td>
  2733. <td width="20%" class="tabledata">2.51</td>
  2734. </tr>
  2735. <tr>
  2736. <td width="30%" class="tabledata">O3···H58A</td>
  2737. <td width="20%" class="tabledata">2.67</td>
  2738. <td width="30%" class="tabledata">H13B···O5</td>
  2739. <td width="20%" class="tabledata">2.91 (4)</td>
  2740. </tr>
  2741. <tr>
  2742. <td width="30%" class="tabledata">O3···H59A</td>
  2743. <td width="20%" class="tabledata">2.25</td>
  2744. <td width="30%" class="tabledata">H13B···H5</td>
  2745. <td width="20%" class="tabledata">2.17</td>
  2746. </tr>
  2747. <tr>
  2748. <td width="30%" class="tabledata">O4···H9</td>
  2749. <td width="20%" class="tabledata">2.39</td>
  2750. <td width="30%" class="tabledata">H13B···O2</td>
  2751. <td width="20%" class="tabledata">2.02 (3)</td>
  2752. </tr>
  2753. <tr>
  2754. <td width="30%" class="tabledata">O5···H11</td>
  2755. <td width="20%" class="tabledata">2.14</td>
  2756. <td width="30%" class="tabledata">
  2757. H13B···H59B<sup>iii</sup></td>
  2758. <td width="20%" class="tabledata">2.49</td>
  2759. </tr>
  2760. <tr>
  2761. <td width="30%" class="tabledata">O5···H13B</td>
  2762. <td width="20%" class="tabledata">2.91 (4)</td>
  2763. <td width="30%" class="tabledata">H13B···C29</td>
  2764. <td width="20%" class="tabledata">2.93 (3)</td>
  2765. </tr>
  2766. <tr>
  2767. <td width="30%" class="tabledata">
  2768. O5···H55B<sup>i</sup></td>
  2769. <td width="20%" class="tabledata">2.70</td>
  2770. <td width="30%" class="tabledata">
  2771. H14A···C38<sup>ii</sup></td>
  2772. <td width="20%" class="tabledata">2.79 (4)</td>
  2773. </tr>
  2774. <tr>
  2775. <td width="30%" class="tabledata">O6···H15A</td>
  2776. <td width="20%" class="tabledata">1.78 (4)</td>
  2777. <td width="30%" class="tabledata">
  2778. H14A···O10<sup>ii</sup></td>
  2779. <td width="20%" class="tabledata">1.88 (4)</td>
  2780. </tr>
  2781. <tr>
  2782. <td width="30%" class="tabledata">
  2783. O6···H6<sup>v</sup></td>
  2784. <td width="20%" class="tabledata">2.05</td>
  2785. <td width="30%" class="tabledata">H14A···H1</td>
  2786. <td width="20%" class="tabledata">2.36</td>
  2787. </tr>
  2788. <tr>
  2789. <td width="30%" class="tabledata">
  2790. O7···H15B<sup>vi</sup></td>
  2791. <td width="20%" class="tabledata">1.93 (3)</td>
  2792. <td width="30%" class="tabledata">H14B···H1</td>
  2793. <td width="20%" class="tabledata">2.52</td>
  2794. </tr>
  2795. <tr>
  2796. <td width="30%" class="tabledata">O7···H55C</td>
  2797. <td width="20%" class="tabledata">2.22</td>
  2798. <td width="30%" class="tabledata">
  2799. H14B···C60<sup>ix</sup></td>
  2800. <td width="20%" class="tabledata">2.96 (4)</td>
  2801. </tr>
  2802. <tr>
  2803. <td width="30%" class="tabledata">O7···H47A</td>
  2804. <td width="20%" class="tabledata">2.55</td>
  2805. <td width="30%" class="tabledata">
  2806. H14B···C53<sup>ix</sup></td>
  2807. <td width="20%" class="tabledata">3.06 (3)</td>
  2808. </tr>
  2809. <tr>
  2810. <td width="30%" class="tabledata">O7···H47B</td>
  2811. <td width="20%" class="tabledata">2.68</td>
  2812. <td width="30%" class="tabledata">
  2813. H14B···O11<sup>ix</sup></td>
  2814. <td width="20%" class="tabledata">2.02 (3)</td>
  2815. </tr>
  2816. <tr>
  2817. <td width="30%" class="tabledata">O8···H34</td>
  2818. <td width="20%" class="tabledata">2.38</td>
  2819. <td width="30%" class="tabledata">
  2820. H14B···H60B<sup>ix</sup></td>
  2821. <td width="20%" class="tabledata">2.52</td>
  2822. </tr>
  2823. <tr>
  2824. <td width="30%" class="tabledata">O9···H3</td>
  2825. <td width="20%" class="tabledata">2.25</td>
  2826. <td width="30%" class="tabledata">H15A···C8</td>
  2827. <td width="20%" class="tabledata">2.75 (4)</td>
  2828. </tr>
  2829. <tr>
  2830. <td width="30%" class="tabledata">
  2831. O10···H4<sup>i</sup></td>
  2832. <td width="20%" class="tabledata">1.99</td>
  2833. <td width="30%" class="tabledata">
  2834. H15A···C56<sup>v</sup></td>
  2835. <td width="20%" class="tabledata">3.08 (4)</td>
  2836. </tr>
  2837. <tr>
  2838. <td width="30%" class="tabledata">
  2839. O10···H14A<sup>vii</sup></td>
  2840. <td width="20%" class="tabledata">1.88 (4)</td>
  2841. <td width="30%" class="tabledata">H15A···H9A</td>
  2842. <td width="20%" class="tabledata">2.30</td>
  2843. </tr>
  2844. <tr>
  2845. <td width="30%" class="tabledata">O11···H60B</td>
  2846. <td width="20%" class="tabledata">2.58</td>
  2847. <td width="30%" class="tabledata">H15A···O6</td>
  2848. <td width="20%" class="tabledata">1.78 (4)</td>
  2849. </tr>
  2850. <tr>
  2851. <td width="30%" class="tabledata">
  2852. O11···H14B<sup>viii</sup></td>
  2853. <td width="20%" class="tabledata">2.02 (3)</td>
  2854. <td width="30%" class="tabledata">
  2855. H15A···H56B<sup>v</sup></td>
  2856. <td width="20%" class="tabledata">2.59</td>
  2857. </tr>
  2858. <tr>
  2859. <td width="30%" class="tabledata">O11···H60A</td>
  2860. <td width="20%" class="tabledata">2.64</td>
  2861. <td width="30%" class="tabledata">
  2862. H15B···O7<sup>iv</sup></td>
  2863. <td width="20%" class="tabledata">1.93 (3)</td>
  2864. </tr>
  2865. <tr>
  2866. <td width="30%" class="tabledata">O11···H56C</td>
  2867. <td width="20%" class="tabledata">2.18</td>
  2868. <td width="30%" class="tabledata">
  2869. H15B···C17<sup>iv</sup></td>
  2870. <td width="20%" class="tabledata">2.98 (3)</td>
  2871. </tr>
  2872. <tr>
  2873. <td width="30%" class="tabledata">O12···H52</td>
  2874. <td width="20%" class="tabledata">2.35</td>
  2875. <td width="30%" class="tabledata">
  2876. H15B···C47<sup>iv</sup></td>
  2877. <td width="20%" class="tabledata">2.96 (3)</td>
  2878. </tr>
  2879. <tr>
  2880. <td width="30%" class="tabledata">
  2881. O13···H58B<sup>vi</sup></td>
  2882. <td width="20%" class="tabledata">2.89</td>
  2883. <td width="30%" class="tabledata">H15B···H9A</td>
  2884. <td width="20%" class="tabledata">2.41</td>
  2885. </tr>
  2886. <tr>
  2887. <td width="30%" class="tabledata">O13···H5</td>
  2888. <td width="20%" class="tabledata">1.82</td>
  2889. <td width="30%" class="tabledata">
  2890. H15B···H47A<sup>iv</sup></td>
  2891. <td width="20%" class="tabledata">2.42</td>
  2892. </tr>
  2893. <tr>
  2894. <td width="30%" class="tabledata">O13···H39</td>
  2895. <td width="20%" class="tabledata">2.82</td>
  2896. <td width="30%" class="tabledata">H26···C42</td>
  2897. <td width="20%" class="tabledata">3.01</td>
  2898. </tr>
  2899. <tr>
  2900. <td width="30%" class="tabledata">
  2901. O14···H60A<sup>ix</sup></td>
  2902. <td width="20%" class="tabledata">2.91</td>
  2903. <td width="30%" class="tabledata">
  2904. H26···C36<sup>vii</sup></td>
  2905. <td width="20%" class="tabledata">2.88</td>
  2906. </tr>
  2907. <tr>
  2908. <td width="30%" class="tabledata">O14···H36</td>
  2909. <td width="20%" class="tabledata">2.85</td>
  2910. <td width="30%" class="tabledata">H26···H34</td>
  2911. <td width="20%" class="tabledata">2.42</td>
  2912. </tr>
  2913. <tr>
  2914. <td width="30%" class="tabledata">O14···H1</td>
  2915. <td width="20%" class="tabledata">1.84</td>
  2916. <td width="30%" class="tabledata">
  2917. H26···C27<sup>vii</sup></td>
  2918. <td width="20%" class="tabledata">3.03</td>
  2919. </tr>
  2920. <tr>
  2921. <td width="30%" class="tabledata">
  2922. O14···H60B<sup>ix</sup></td>
  2923. <td width="20%" class="tabledata">2.75</td>
  2924. <td width="30%" class="tabledata">
  2925. H26···H36<sup>vii</sup></td>
  2926. <td width="20%" class="tabledata">2.54</td>
  2927. </tr>
  2928. <tr>
  2929. <td width="30%" class="tabledata">
  2930. O15···H59C<sup>v</sup></td>
  2931. <td width="20%" class="tabledata">2.89</td>
  2932. <td width="30%" class="tabledata">
  2933. H27···H62C<sup>ii</sup></td>
  2934. <td width="20%" class="tabledata">2.55</td>
  2935. </tr>
  2936. <tr>
  2937. <td width="30%" class="tabledata">
  2938. O15···H47A<sup>iv</sup></td>
  2939. <td width="20%" class="tabledata">2.75</td>
  2940. <td width="30%" class="tabledata">H27···C24</td>
  2941. <td width="20%" class="tabledata">2.64</td>
  2942. </tr>
  2943. <tr>
  2944. <td width="30%" class="tabledata">O15···H9A</td>
  2945. <td width="20%" class="tabledata">1.81</td>
  2946. <td width="30%" class="tabledata">H27···C30</td>
  2947. <td width="20%" class="tabledata">3.01</td>
  2948. </tr>
  2949. <tr>
  2950. <td width="30%" class="tabledata">O15···H44</td>
  2951. <td width="20%" class="tabledata">2.76</td>
  2952. <td width="30%" class="tabledata">H34···H26</td>
  2953. <td width="20%" class="tabledata">2.42</td>
  2954. </tr>
  2955. <tr>
  2956. <td width="30%" class="tabledata">N1···O5</td>
  2957. <td width="20%" class="tabledata">32 (3)</td>
  2958. <td width="30%" class="tabledata">H34···O8</td>
  2959. <td width="20%" class="tabledata">2.38</td>
  2960. </tr>
  2961. <tr>
  2962. <td width="30%" class="tabledata">
  2963. N2···O2<sup>iii</sup></td>
  2964. <td width="20%" class="tabledata">2.882 (3)</td>
  2965. <td width="30%" class="tabledata">H36···O14</td>
  2966. <td width="20%" class="tabledata">2.85</td>
  2967. </tr>
  2968. <tr>
  2969. <td width="30%" class="tabledata">N3···O9</td>
  2970. <td width="20%" class="tabledata">3.079 (3)</td>
  2971. <td width="30%" class="tabledata">
  2972. H36···H26<sup>ii</sup></td>
  2973. <td width="20%" class="tabledata">2.54</td>
  2974. </tr>
  2975. <tr>
  2976. <td width="30%" class="tabledata">
  2977. N4···O10<sup>v</sup></td>
  2978. <td width="20%" class="tabledata">2.854 (3)</td>
  2979. <td width="30%" class="tabledata">H36···H1</td>
  2980. <td width="20%" class="tabledata">2.30</td>
  2981. </tr>
  2982. <tr>
  2983. <td width="30%" class="tabledata">
  2984. N6···O6<sup>i</sup></td>
  2985. <td width="20%" class="tabledata">2.862 (3)</td>
  2986. <td width="30%" class="tabledata">
  2987. H36···C26<sup>ii</sup></td>
  2988. <td width="20%" class="tabledata">2.97</td>
  2989. </tr>
  2990. <tr>
  2991. <td width="30%" class="tabledata">
  2992. C8···O2<sup>v</sup></td>
  2993. <td width="20%" class="tabledata">3.313 (3)</td>
  2994. <td width="30%" class="tabledata">
  2995. H39···C54<sup>ii</sup></td>
  2996. <td width="20%" class="tabledata">3.09</td>
  2997. </tr>
  2998. <tr>
  2999. <td width="30%" class="tabledata">
  3000. C8···C29<sup>v</sup></td>
  3001. <td width="20%" class="tabledata">3.432 (4)</td>
  3002. <td width="30%" class="tabledata">H39···O13</td>
  3003. <td width="20%" class="tabledata">2.82</td>
  3004. </tr>
  3005. <tr>
  3006. <td width="30%" class="tabledata">C14···O8</td>
  3007. <td width="20%" class="tabledata">3.158 (3)</td>
  3008. <td width="30%" class="tabledata">
  3009. H39···C22<sup>ii</sup></td>
  3010. <td width="20%" class="tabledata">3.04</td>
  3011. </tr>
  3012. <tr>
  3013. <td width="30%" class="tabledata">C17···C48</td>
  3014. <td width="20%" class="tabledata">3.574 (3)</td>
  3015. <td width="30%" class="tabledata">H39···H5</td>
  3016. <td width="20%" class="tabledata">2.32</td>
  3017. </tr>
  3018. <tr>
  3019. <td width="30%" class="tabledata">C18···O4</td>
  3020. <td width="20%" class="tabledata">3.068 (3)</td>
  3021. <td width="30%" class="tabledata">H43···H44</td>
  3022. <td width="20%" class="tabledata">2.58</td>
  3023. </tr>
  3024. <tr>
  3025. <td width="30%" class="tabledata">C23···C48</td>
  3026. <td width="20%" class="tabledata">3.466 (3)</td>
  3027. <td width="30%" class="tabledata">H43···H9</td>
  3028. <td width="20%" class="tabledata">2.43</td>
  3029. </tr>
  3030. <tr>
  3031. <td width="30%" class="tabledata">C25···O12</td>
  3032. <td width="20%" class="tabledata">3.108 (3)</td>
  3033. <td width="30%" class="tabledata">H43···C44</td>
  3034. <td width="20%" class="tabledata">3.08</td>
  3035. </tr>
  3036. <tr>
  3037. <td width="30%" class="tabledata">
  3038. C26···C36<sup>vii</sup></td>
  3039. <td width="20%" class="tabledata">3.525 (4)</td>
  3040. <td width="30%" class="tabledata">H43···C31</td>
  3041. <td width="20%" class="tabledata">3.07</td>
  3042. </tr>
  3043. <tr>
  3044. <td width="30%" class="tabledata">C26···C42</td>
  3045. <td width="20%" class="tabledata">3.594 (3)</td>
  3046. <td width="30%" class="tabledata">H44···C43</td>
  3047. <td width="20%" class="tabledata">3.07</td>
  3048. </tr>
  3049. <tr>
  3050. <td width="30%" class="tabledata">C27···C30</td>
  3051. <td width="20%" class="tabledata">3.593 (4)</td>
  3052. <td width="30%" class="tabledata">H44···O15</td>
  3053. <td width="20%" class="tabledata">2.76</td>
  3054. </tr>
  3055. <tr>
  3056. <td width="30%" class="tabledata">C27···C41</td>
  3057. <td width="20%" class="tabledata">3.492 (4)</td>
  3058. <td width="30%" class="tabledata">H44···H9A</td>
  3059. <td width="20%" class="tabledata">2.33</td>
  3060. </tr>
  3061. <tr>
  3062. <td width="30%" class="tabledata">
  3063. C29···O6<sup>i</sup></td>
  3064. <td width="20%" class="tabledata">3.325 (3)</td>
  3065. <td width="30%" class="tabledata">H44···H43</td>
  3066. <td width="20%" class="tabledata">2.58</td>
  3067. </tr>
  3068. <tr>
  3069. <td width="30%" class="tabledata">
  3070. C29···C8<sup>i</sup></td>
  3071. <td width="20%" class="tabledata">3.432 (4)</td>
  3072. <td width="30%" class="tabledata">
  3073. H47A···H15B<sup>vi</sup></td>
  3074. <td width="20%" class="tabledata">2.42</td>
  3075. </tr>
  3076. <tr>
  3077. <td width="30%" class="tabledata">C30···C27</td>
  3078. <td width="20%" class="tabledata">3.593 (4)</td>
  3079. <td width="30%" class="tabledata">
  3080. H47A···C44<sup>vi</sup></td>
  3081. <td width="20%" class="tabledata">2.97</td>
  3082. </tr>
  3083. <tr>
  3084. <td width="30%" class="tabledata">C33···C49</td>
  3085. <td width="20%" class="tabledata">3.475 (4)</td>
  3086. <td width="30%" class="tabledata">H47A···O7</td>
  3087. <td width="20%" class="tabledata">2.55</td>
  3088. </tr>
  3089. <tr>
  3090. <td width="30%" class="tabledata">
  3091. C35···C54<sup>ii</sup></td>
  3092. <td width="20%" class="tabledata">3.527 (3)</td>
  3093. <td width="30%" class="tabledata">
  3094. H47A···O15<sup>vi</sup></td>
  3095. <td width="20%" class="tabledata">2.75</td>
  3096. </tr>
  3097. <tr>
  3098. <td width="30%" class="tabledata">
  3099. C36···C26<sup>ii</sup></td>
  3100. <td width="20%" class="tabledata">3.525 (4)</td>
  3101. <td width="30%" class="tabledata">H47B···O7</td>
  3102. <td width="20%" class="tabledata">2.68</td>
  3103. </tr>
  3104. <tr>
  3105. <td width="30%" class="tabledata">
  3106. C39···C58<sup>vi</sup></td>
  3107. <td width="20%" class="tabledata">3.556 (3)</td>
  3108. <td width="30%" class="tabledata">
  3109. H47B···H59C<sup>xii</sup></td>
  3110. <td width="20%" class="tabledata">2.50</td>
  3111. </tr>
  3112. <tr>
  3113. <td width="30%" class="tabledata">C41···C27</td>
  3114. <td width="20%" class="tabledata">3.492 (4)</td>
  3115. <td width="30%" class="tabledata">H48···C32</td>
  3116. <td width="20%" class="tabledata">2.64</td>
  3117. </tr>
  3118. <tr>
  3119. <td width="30%" class="tabledata">C42···O15</td>
  3120. <td width="20%" class="tabledata">3.395 (4)</td>
  3121. <td width="30%" class="tabledata">H48···C23</td>
  3122. <td width="20%" class="tabledata">2.86</td>
  3123. </tr>
  3124. <tr>
  3125. <td width="30%" class="tabledata">C42···C26</td>
  3126. <td width="20%" class="tabledata">3.594 (3)</td>
  3127. <td width="30%" class="tabledata">H49···H63C</td>
  3128. <td width="20%" class="tabledata">2.59</td>
  3129. </tr>
  3130. <tr>
  3131. <td width="30%" class="tabledata">C44···O15</td>
  3132. <td width="20%" class="tabledata">3.378 (4)</td>
  3133. <td width="30%" class="tabledata">H49···C37</td>
  3134. <td width="20%" class="tabledata">2.64</td>
  3135. </tr>
  3136. <tr>
  3137. <td width="30%" class="tabledata">
  3138. C47···O15<sup>vi</sup></td>
  3139. <td width="20%" class="tabledata">3.392 (4)</td>
  3140. <td width="30%" class="tabledata">H49···C33</td>
  3141. <td width="20%" class="tabledata">2.87</td>
  3142. </tr>
  3143. <tr>
  3144. <td width="30%" class="tabledata">C48···C23</td>
  3145. <td width="20%" class="tabledata">3.466 (3)</td>
  3146. <td width="30%" class="tabledata">H52···H54</td>
  3147. <td width="20%" class="tabledata">2.41</td>
  3148. </tr>
  3149. <tr>
  3150. <td width="30%" class="tabledata">C48···C17</td>
  3151. <td width="20%" class="tabledata">3.574 (3)</td>
  3152. <td width="30%" class="tabledata">H52···O12</td>
  3153. <td width="20%" class="tabledata">2.35</td>
  3154. </tr>
  3155. <tr>
  3156. <td width="30%" class="tabledata">C49···C33</td>
  3157. <td width="20%" class="tabledata">3.475 (4)</td>
  3158. <td width="30%" class="tabledata">
  3159. H54···C35<sup>vii</sup></td>
  3160. <td width="20%" class="tabledata">3.04</td>
  3161. </tr>
  3162. <tr>
  3163. <td width="30%" class="tabledata">C49···C53</td>
  3164. <td width="20%" class="tabledata">3.565 (4)</td>
  3165. <td width="30%" class="tabledata">
  3166. H54···C51<sup>vii</sup></td>
  3167. <td width="20%" class="tabledata">3.00</td>
  3168. </tr>
  3169. <tr>
  3170. <td width="30%" class="tabledata">C53···C49</td>
  3171. <td width="20%" class="tabledata">3.565 (4)</td>
  3172. <td width="30%" class="tabledata">H54···H52</td>
  3173. <td width="20%" class="tabledata">2.41</td>
  3174. </tr>
  3175. <tr>
  3176. <td width="30%" class="tabledata">
  3177. C54···C35<sup>vii</sup></td>
  3178. <td width="20%" class="tabledata">3.527 (3)</td>
  3179. <td width="30%" class="tabledata">
  3180. H55A···H61A<sup>ii</sup></td>
  3181. <td width="20%" class="tabledata">2.55</td>
  3182. </tr>
  3183. <tr>
  3184. <td width="30%" class="tabledata">C55···O7</td>
  3185. <td width="20%" class="tabledata">2.858 (3)</td>
  3186. <td width="30%" class="tabledata">
  3187. H55B···O5<sup>v</sup></td>
  3188. <td width="20%" class="tabledata">2.70</td>
  3189. </tr>
  3190. <tr>
  3191. <td width="30%" class="tabledata">C56···O11</td>
  3192. <td width="20%" class="tabledata">2.890 (3)</td>
  3193. <td width="30%" class="tabledata">H55B···H4</td>
  3194. <td width="20%" class="tabledata">2.32</td>
  3195. </tr>
  3196. <tr>
  3197. <td width="30%" class="tabledata">
  3198. C58···C39<sup>iv</sup></td>
  3199. <td width="20%" class="tabledata">3.556 (3)</td>
  3200. <td width="30%" class="tabledata">H55C···C17</td>
  3201. <td width="20%" class="tabledata">2.70</td>
  3202. </tr>
  3203. <tr>
  3204. <td width="30%" class="tabledata">C59···O3</td>
  3205. <td width="20%" class="tabledata">2.834 (3)</td>
  3206. <td width="30%" class="tabledata">H55C···O7</td>
  3207. <td width="20%" class="tabledata">2.22</td>
  3208. </tr>
  3209. <tr>
  3210. <td width="30%" class="tabledata">
  3211. C60···O14<sup>viii</sup></td>
  3212. <td width="20%" class="tabledata">3.273 (3)</td>
  3213. <td width="30%" class="tabledata">
  3214. H56A···O1<sup>i</sup></td>
  3215. <td width="20%" class="tabledata">2.80</td>
  3216. </tr>
  3217. <tr>
  3218. <td width="30%" class="tabledata">C8···H15A</td>
  3219. <td width="20%" class="tabledata">2.75 (4)</td>
  3220. <td width="30%" class="tabledata">
  3221. H56A···H60A<sup>xi</sup></td>
  3222. <td width="20%" class="tabledata">2.53</td>
  3223. </tr>
  3224. <tr>
  3225. <td width="30%" class="tabledata">
  3226. C8···H6<sup>v</sup></td>
  3227. <td width="20%" class="tabledata">2.93</td>
  3228. <td width="30%" class="tabledata">H56B···C24</td>
  3229. <td width="20%" class="tabledata">3.08</td>
  3230. </tr>
  3231. <tr>
  3232. <td width="30%" class="tabledata">
  3233. C17···H15B<sup>vi</sup></td>
  3234. <td width="20%" class="tabledata">2.98 (3)</td>
  3235. <td width="30%" class="tabledata">H56B···H6</td>
  3236. <td width="20%" class="tabledata">2.30</td>
  3237. </tr>
  3238. <tr>
  3239. <td width="30%" class="tabledata">C17···H55C</td>
  3240. <td width="20%" class="tabledata">2.70</td>
  3241. <td width="30%" class="tabledata">H56B···C41</td>
  3242. <td width="20%" class="tabledata">2.97</td>
  3243. </tr>
  3244. <tr>
  3245. <td width="30%" class="tabledata">
  3246. C22···H39<sup>vii</sup></td>
  3247. <td width="20%" class="tabledata">3.04</td>
  3248. <td width="30%" class="tabledata">
  3249. H56B···H15A<sup>i</sup></td>
  3250. <td width="20%" class="tabledata">2.59</td>
  3251. </tr>
  3252. <tr>
  3253. <td width="30%" class="tabledata">C23···H48</td>
  3254. <td width="20%" class="tabledata">2.86</td>
  3255. <td width="30%" class="tabledata">H56C···C53</td>
  3256. <td width="20%" class="tabledata">2.67</td>
  3257. </tr>
  3258. <tr>
  3259. <td width="30%" class="tabledata">C24···H27</td>
  3260. <td width="20%" class="tabledata">2.64</td>
  3261. <td width="30%" class="tabledata">H56C···O11</td>
  3262. <td width="20%" class="tabledata">2.18</td>
  3263. </tr>
  3264. <tr>
  3265. <td width="30%" class="tabledata">C24···H56B</td>
  3266. <td width="20%" class="tabledata">3.08</td>
  3267. <td width="30%" class="tabledata">H58A···O3</td>
  3268. <td width="20%" class="tabledata">2.67</td>
  3269. </tr>
  3270. <tr>
  3271. <td width="30%" class="tabledata">
  3272. C26···H36<sup>vii</sup></td>
  3273. <td width="20%" class="tabledata">2.97</td>
  3274. <td width="30%" class="tabledata">
  3275. H58B···H13A<sup>iv</sup></td>
  3276. <td width="20%" class="tabledata">2.51</td>
  3277. </tr>
  3278. <tr>
  3279. <td width="30%" class="tabledata">
  3280. C27···H62C<sup>ii</sup></td>
  3281. <td width="20%" class="tabledata">3.03</td>
  3282. <td width="30%" class="tabledata">
  3283. H58B···O13<sup>iv</sup></td>
  3284. <td width="20%" class="tabledata">2.89</td>
  3285. </tr>
  3286. <tr>
  3287. <td width="30%" class="tabledata">
  3288. C27···H26<sup>ii</sup></td>
  3289. <td width="20%" class="tabledata">3.03</td>
  3290. <td width="30%" class="tabledata">
  3291. H58B···C39<sup>iv</sup></td>
  3292. <td width="20%" class="tabledata">2.91</td>
  3293. </tr>
  3294. <tr>
  3295. <td width="30%" class="tabledata">
  3296. C29···H2<sup>iii</sup></td>
  3297. <td width="20%" class="tabledata">2.94</td>
  3298. <td width="30%" class="tabledata">H58B···O3</td>
  3299. <td width="20%" class="tabledata">2.57</td>
  3300. </tr>
  3301. <tr>
  3302. <td width="30%" class="tabledata">C29···H13B</td>
  3303. <td width="20%" class="tabledata">2.93 (3)</td>
  3304. <td width="30%" class="tabledata">H59A···C41</td>
  3305. <td width="20%" class="tabledata">2.74</td>
  3306. </tr>
  3307. <tr>
  3308. <td width="30%" class="tabledata">C30···H27</td>
  3309. <td width="20%" class="tabledata">3.01</td>
  3310. <td width="30%" class="tabledata">H59A···O3</td>
  3311. <td width="20%" class="tabledata">2.25</td>
  3312. </tr>
  3313. <tr>
  3314. <td width="30%" class="tabledata">C31···H43</td>
  3315. <td width="20%" class="tabledata">3.07</td>
  3316. <td width="30%" class="tabledata">H59B···H2</td>
  3317. <td width="20%" class="tabledata">2.17</td>
  3318. </tr>
  3319. <tr>
  3320. <td width="30%" class="tabledata">C31···H11</td>
  3321. <td width="20%" class="tabledata">3.03</td>
  3322. <td width="30%" class="tabledata">
  3323. H59B···H13B<sup>iii</sup></td>
  3324. <td width="20%" class="tabledata">2.49</td>
  3325. </tr>
  3326. <tr>
  3327. <td width="30%" class="tabledata">C32···H48</td>
  3328. <td width="20%" class="tabledata">2.64</td>
  3329. <td width="30%" class="tabledata">
  3330. H59B···O2<sup>iii</sup></td>
  3331. <td width="20%" class="tabledata">2.83</td>
  3332. </tr>
  3333. <tr>
  3334. <td width="30%" class="tabledata">C33···H49</td>
  3335. <td width="20%" class="tabledata">2.87</td>
  3336. <td width="30%" class="tabledata">
  3337. H59C···O15<sup>i</sup></td>
  3338. <td width="20%" class="tabledata">2.89</td>
  3339. </tr>
  3340. <tr>
  3341. <td width="30%" class="tabledata">
  3342. C35···H61B<sup>ix</sup></td>
  3343. <td width="20%" class="tabledata">3.09</td>
  3344. <td width="30%" class="tabledata">
  3345. H59C···H47B<sup>xiii</sup></td>
  3346. <td width="20%" class="tabledata">2.50</td>
  3347. </tr>
  3348. <tr>
  3349. <td width="30%" class="tabledata">
  3350. C35···H54<sup>ii</sup></td>
  3351. <td width="20%" class="tabledata">3.04</td>
  3352. <td width="30%" class="tabledata">
  3353. H60A···O14<sup>viii</sup></td>
  3354. <td width="20%" class="tabledata">2.91</td>
  3355. </tr>
  3356. <tr>
  3357. <td width="30%" class="tabledata">
  3358. C36···H26<sup>ii</sup></td>
  3359. <td width="20%" class="tabledata">2.88</td>
  3360. <td width="30%" class="tabledata">H60A···O11</td>
  3361. <td width="20%" class="tabledata">2.64</td>
  3362. </tr>
  3363. <tr>
  3364. <td width="30%" class="tabledata">
  3365. C36···H60B<sup>ix</sup></td>
  3366. <td width="20%" class="tabledata">3.07</td>
  3367. <td width="30%" class="tabledata">
  3368. H60A···H56A<sup>xi</sup></td>
  3369. <td width="20%" class="tabledata">2.53</td>
  3370. </tr>
  3371. <tr>
  3372. <td width="30%" class="tabledata">C37···H49</td>
  3373. <td width="20%" class="tabledata">2.64</td>
  3374. <td width="30%" class="tabledata">
  3375. H60A···C56<sup>xi</sup></td>
  3376. <td width="20%" class="tabledata">3.06</td>
  3377. </tr>
  3378. <tr>
  3379. <td width="30%" class="tabledata">
  3380. C38···H4<sup>i</sup></td>
  3381. <td width="20%" class="tabledata">2.88</td>
  3382. <td width="30%" class="tabledata">
  3383. H60B···O14<sup>viii</sup></td>
  3384. <td width="20%" class="tabledata">2.75</td>
  3385. </tr>
  3386. <tr>
  3387. <td width="30%" class="tabledata">
  3388. C38···H14A<sup>vii</sup></td>
  3389. <td width="20%" class="tabledata">2.79 (4)</td>
  3390. <td width="30%" class="tabledata">
  3391. H60B···C36<sup>viii</sup></td>
  3392. <td width="20%" class="tabledata">3.07</td>
  3393. </tr>
  3394. <tr>
  3395. <td width="30%" class="tabledata">
  3396. C38···H511<sup>x</sup></td>
  3397. <td width="20%" class="tabledata">3.03</td>
  3398. <td width="30%" class="tabledata">H60B···O11</td>
  3399. <td width="20%" class="tabledata">2.58</td>
  3400. </tr>
  3401. <tr>
  3402. <td width="30%" class="tabledata">
  3403. C39···H58B<sup>vi</sup></td>
  3404. <td width="20%" class="tabledata">2.91</td>
  3405. <td width="30%" class="tabledata">
  3406. H60B···H14B<sup>viii</sup></td>
  3407. <td width="20%" class="tabledata">2.52</td>
  3408. </tr>
  3409. <tr>
  3410. <td width="30%" class="tabledata">
  3411. C39···H63B<sup>vi</sup></td>
  3412. <td width="20%" class="tabledata">3.03</td>
  3413. <td width="30%" class="tabledata">
  3414. H61A···H55A<sup>vii</sup></td>
  3415. <td width="20%" class="tabledata">2.55</td>
  3416. </tr>
  3417. <tr>
  3418. <td width="30%" class="tabledata">C41···H59A</td>
  3419. <td width="20%" class="tabledata">2.74</td>
  3420. <td width="30%" class="tabledata">
  3421. H61B···C35<sup>viii</sup></td>
  3422. <td width="20%" class="tabledata">3.09</td>
  3423. </tr>
  3424. <tr>
  3425. <td width="30%" class="tabledata">
  3426. C41···H13A<sup>iv</sup></td>
  3427. <td width="20%" class="tabledata">2.96 (3)</td>
  3428. <td width="30%" class="tabledata">
  3429. H62B···C42<sup>vi</sup></td>
  3430. <td width="20%" class="tabledata">3.09</td>
  3431. </tr>
  3432. <tr>
  3433. <td width="30%" class="tabledata">
  3434. C41···H62C<sup>ii</sup></td>
  3435. <td width="20%" class="tabledata">3.04</td>
  3436. <td width="30%" class="tabledata">
  3437. H62C···C27<sup>vii</sup></td>
  3438. <td width="20%" class="tabledata">3.03</td>
  3439. </tr>
  3440. <tr>
  3441. <td width="30%" class="tabledata">C41···H56B</td>
  3442. <td width="20%" class="tabledata">2.97</td>
  3443. <td width="30%" class="tabledata">
  3444. H62C···H27<sup>vii</sup></td>
  3445. <td width="20%" class="tabledata">2.55</td>
  3446. </tr>
  3447. <tr>
  3448. <td width="30%" class="tabledata">
  3449. C42···H62B<sup>iv</sup></td>
  3450. <td width="20%" class="tabledata">3.09</td>
  3451. <td width="30%" class="tabledata">
  3452. H62C···C41<sup>vii</sup></td>
  3453. <td width="20%" class="tabledata">3.04</td>
  3454. </tr>
  3455. <tr>
  3456. <td width="30%" class="tabledata">C42···H26</td>
  3457. <td width="20%" class="tabledata">3.01</td>
  3458. <td width="30%" class="tabledata">
  3459. H63B···C39<sup>iv</sup></td>
  3460. <td width="20%" class="tabledata">3.03</td>
  3461. </tr>
  3462. <tr>
  3463. <td width="30%" class="tabledata">C43···H44</td>
  3464. <td width="20%" class="tabledata">3.07</td>
  3465. <td width="30%" class="tabledata">H63C···C49</td>
  3466. <td width="20%" class="tabledata">3.04</td>
  3467. </tr>
  3468. <tr>
  3469. <td width="30%" class="tabledata">
  3470. C44···H47A<sup>iv</sup></td>
  3471. <td width="20%" class="tabledata">2.97</td>
  3472. <td width="30%" class="tabledata">H63C···H49</td>
  3473. <td width="20%" class="tabledata">2.59</td>
  3474. </tr>
  3475. <tr>
  3476. <td width="30%" class="tabledata">C44···H43</td>
  3477. <td width="20%" class="tabledata">3.08</td>
  3478. <td width="30%" class="tabledata">
  3479. H511···C38<sup>x</sup></td>
  3480. <td width="20%" class="tabledata">3.03</td>
  3481. </tr>
  3482. <tr>
  3483. <td width="30%" class="tabledata">
  3484. C47···H15B<sup>vi</sup></td>
  3485. <td width="20%" class="tabledata">2.96 (3)</td>
  3486. <td width="30%" class="tabledata">
  3487. H511···O1<sup>vii</sup></td>
  3488. <td width="20%" class="tabledata">2.47</td>
  3489. </tr>
  3490. <tr>
  3491. <td width="30%" class="tabledata">C49···H63C</td>
  3492. <td width="20%" class="tabledata">3.04</td>
  3493. <td width="30%" class="tabledata">
  3494. H511···H1<sup>vii</sup></td>
  3495. <td width="20%" class="tabledata">2.43</td>
  3496. </tr>
  3497. <tr>
  3498. <td width="25%" class="tabledata"/>
  3499. <td width="25%" class="tabledata"/>
  3500. <td width="25%" class="tabledata"/>
  3501. <td width="25%" class="tabledata"/>
  3502. </tr>
  3503. <tr>
  3504. <td width="30%" class="tabledata">C41-O4-C58</td>
  3505. <td width="20%" class="tabledata">116.7 (2)</td>
  3506. <td width="30%" class="tabledata">C39-C31-C57</td>
  3507. <td width="20%" class="tabledata">119.6 (2)</td>
  3508. </tr>
  3509. <tr>
  3510. <td width="30%" class="tabledata">C35-O1-H1</td>
  3511. <td width="20%" class="tabledata">109</td>
  3512. <td width="30%" class="tabledata">O5-C31-C57</td>
  3513. <td width="20%" class="tabledata">118.1 (2)</td>
  3514. </tr>
  3515. <tr>
  3516. <td width="30%" class="tabledata">C17-O8-C47</td>
  3517. <td width="20%" class="tabledata">116.56 (18)</td>
  3518. <td width="30%" class="tabledata">C17-C32-C23</td>
  3519. <td width="20%" class="tabledata">121.7 (2)</td>
  3520. </tr>
  3521. <tr>
  3522. <td width="30%" class="tabledata">C31-O5-H5</td>
  3523. <td width="20%" class="tabledata">109</td>
  3524. <td width="30%" class="tabledata">C17-C32-C34</td>
  3525. <td width="20%" class="tabledata">118.1 (2)</td>
  3526. </tr>
  3527. <tr>
  3528. <td width="30%" class="tabledata">C53-O12-C60</td>
  3529. <td width="20%" class="tabledata">116.77 (18)</td>
  3530. <td width="30%" class="tabledata">C23-C32-C34</td>
  3531. <td width="20%" class="tabledata">120.0 (2)</td>
  3532. </tr>
  3533. <tr>
  3534. <td width="30%" class="tabledata">C42-O9-H9A</td>
  3535. <td width="20%" class="tabledata">109</td>
  3536. <td width="30%" class="tabledata">C14-C34-C32</td>
  3537. <td width="20%" class="tabledata">113.26 (19)</td>
  3538. </tr>
  3539. <tr>
  3540. <td width="30%" class="tabledata">H13A-O13-H13B</td>
  3541. <td width="20%" class="tabledata">118 (3)</td>
  3542. <td width="30%" class="tabledata">N3-C34-C32</td>
  3543. <td width="20%" class="tabledata">108.97 (18)</td>
  3544. </tr>
  3545. <tr>
  3546. <td width="30%" class="tabledata">H14A-O14-H14B</td>
  3547. <td width="20%" class="tabledata">103 (4)</td>
  3548. <td width="30%" class="tabledata">N3-C34-C14</td>
  3549. <td width="20%" class="tabledata">110.25 (18)</td>
  3550. </tr>
  3551. <tr>
  3552. <td width="30%" class="tabledata">C9-N1-C29</td>
  3553. <td width="20%" class="tabledata">126.0 (2)</td>
  3554. <td width="30%" class="tabledata">C31-C39-C48</td>
  3555. <td width="20%" class="tabledata">120.0 (2)</td>
  3556. </tr>
  3557. <tr>
  3558. <td width="30%" class="tabledata">C29-N2-C30</td>
  3559. <td width="20%" class="tabledata">123.7 (2)</td>
  3560. <td width="30%" class="tabledata">O8-C47-C62</td>
  3561. <td width="20%" class="tabledata">108.1 (2)</td>
  3562. </tr>
  3563. <tr>
  3564. <td width="30%" class="tabledata">C29-N1-H11</td>
  3565. <td width="20%" class="tabledata">117</td>
  3566. <td width="30%" class="tabledata">C14-C48-C39</td>
  3567. <td width="20%" class="tabledata">121.1 (2)</td>
  3568. </tr>
  3569. <tr>
  3570. <td width="30%" class="tabledata">C9-N1-H11</td>
  3571. <td width="20%" class="tabledata">117</td>
  3572. <td width="30%" class="tabledata">C26-C57-C31</td>
  3573. <td width="20%" class="tabledata">120.0 (2)</td>
  3574. </tr>
  3575. <tr>
  3576. <td width="30%" class="tabledata">C29-N2-H2</td>
  3577. <td width="20%" class="tabledata">118</td>
  3578. <td width="30%" class="tabledata">C14-C26-H26</td>
  3579. <td width="20%" class="tabledata">119</td>
  3580. </tr>
  3581. <tr>
  3582. <td width="30%" class="tabledata">C30-N2-H2</td>
  3583. <td width="20%" class="tabledata">118</td>
  3584. <td width="30%" class="tabledata">C57-C26-H26</td>
  3585. <td width="20%" class="tabledata">119</td>
  3586. </tr>
  3587. <tr>
  3588. <td width="30%" class="tabledata">H15A-O15-H15B</td>
  3589. <td width="20%" class="tabledata">115 (3)</td>
  3590. <td width="30%" class="tabledata">C14-C34-H34</td>
  3591. <td width="20%" class="tabledata">108</td>
  3592. </tr>
  3593. <tr>
  3594. <td width="30%" class="tabledata">C8-N3-C34</td>
  3595. <td width="20%" class="tabledata">124.5 (2)</td>
  3596. <td width="30%" class="tabledata">C32-C34-H34</td>
  3597. <td width="20%" class="tabledata">108</td>
  3598. </tr>
  3599. <tr>
  3600. <td width="30%" class="tabledata">C8-N4-C23</td>
  3601. <td width="20%" class="tabledata">124.4 (2)</td>
  3602. <td width="30%" class="tabledata">N3-C34-H34</td>
  3603. <td width="20%" class="tabledata">108</td>
  3604. </tr>
  3605. <tr>
  3606. <td width="30%" class="tabledata">C34-N3-H3</td>
  3607. <td width="20%" class="tabledata">118</td>
  3608. <td width="30%" class="tabledata">C31-C39-H39</td>
  3609. <td width="20%" class="tabledata">120</td>
  3610. </tr>
  3611. <tr>
  3612. <td width="30%" class="tabledata">C8-N3-H3</td>
  3613. <td width="20%" class="tabledata">118</td>
  3614. <td width="30%" class="tabledata">C48-C39-H39</td>
  3615. <td width="20%" class="tabledata">120</td>
  3616. </tr>
  3617. <tr>
  3618. <td width="30%" class="tabledata">C23-N4-H4</td>
  3619. <td width="20%" class="tabledata">118</td>
  3620. <td width="30%" class="tabledata">O8-C47-H47A</td>
  3621. <td width="20%" class="tabledata">110</td>
  3622. </tr>
  3623. <tr>
  3624. <td width="30%" class="tabledata">C8-N4-H4</td>
  3625. <td width="20%" class="tabledata">118</td>
  3626. <td width="30%" class="tabledata">H47A-C47-H47B</td>
  3627. <td width="20%" class="tabledata">108</td>
  3628. </tr>
  3629. <tr>
  3630. <td width="30%" class="tabledata">C38-N5-C52</td>
  3631. <td width="20%" class="tabledata">125.1 (2)</td>
  3632. <td width="30%" class="tabledata">C62-C47-H47A</td>
  3633. <td width="20%" class="tabledata">110</td>
  3634. </tr>
  3635. <tr>
  3636. <td width="30%" class="tabledata">C33-N6-C38</td>
  3637. <td width="20%" class="tabledata">124.2 (2)</td>
  3638. <td width="30%" class="tabledata">C62-C47-H47B</td>
  3639. <td width="20%" class="tabledata">110</td>
  3640. </tr>
  3641. <tr>
  3642. <td width="30%" class="tabledata">C52-N5-H511</td>
  3643. <td width="20%" class="tabledata">117</td>
  3644. <td width="30%" class="tabledata">O8-C47-H47B</td>
  3645. <td width="20%" class="tabledata">110</td>
  3646. </tr>
  3647. <tr>
  3648. <td width="30%" class="tabledata">C38-N5-H511</td>
  3649. <td width="20%" class="tabledata">117</td>
  3650. <td width="30%" class="tabledata">C14-C48-H48</td>
  3651. <td width="20%" class="tabledata">119</td>
  3652. </tr>
  3653. <tr>
  3654. <td width="30%" class="tabledata">C38-N6-H6</td>
  3655. <td width="20%" class="tabledata">118</td>
  3656. <td width="30%" class="tabledata">C39-C48-H48</td>
  3657. <td width="20%" class="tabledata">119</td>
  3658. </tr>
  3659. <tr>
  3660. <td width="30%" class="tabledata">C33-N6-H6</td>
  3661. <td width="20%" class="tabledata">118</td>
  3662. <td width="30%" class="tabledata">H55A-C55-H55C</td>
  3663. <td width="20%" class="tabledata">109</td>
  3664. </tr>
  3665. <tr>
  3666. <td width="30%" class="tabledata">C18-C9-C24</td>
  3667. <td width="20%" class="tabledata">114.0 (2)</td>
  3668. <td width="30%" class="tabledata">H55A-C55-H55B</td>
  3669. <td width="20%" class="tabledata">109</td>
  3670. </tr>
  3671. <tr>
  3672. <td width="30%" class="tabledata">N1-C9-C18</td>
  3673. <td width="20%" class="tabledata">110.38 (18)</td>
  3674. <td width="30%" class="tabledata">C23-C55-H55A</td>
  3675. <td width="20%" class="tabledata">109</td>
  3676. </tr>
  3677. <tr>
  3678. <td width="30%" class="tabledata">N1-C9-C24</td>
  3679. <td width="20%" class="tabledata">109.13 (19)</td>
  3680. <td width="30%" class="tabledata">C23-C55-H55B</td>
  3681. <td width="20%" class="tabledata">109</td>
  3682. </tr>
  3683. <tr>
  3684. <td width="30%" class="tabledata">C9-C18-C27</td>
  3685. <td width="20%" class="tabledata">122.5 (2)</td>
  3686. <td width="30%" class="tabledata">H55B-C55-H55C</td>
  3687. <td width="20%" class="tabledata">109</td>
  3688. </tr>
  3689. <tr>
  3690. <td width="30%" class="tabledata">C27-C18-C43</td>
  3691. <td width="20%" class="tabledata">117.2 (2)</td>
  3692. <td width="30%" class="tabledata">C23-C55-H55C</td>
  3693. <td width="20%" class="tabledata">109</td>
  3694. </tr>
  3695. <tr>
  3696. <td width="30%" class="tabledata">C9-C18-C43</td>
  3697. <td width="20%" class="tabledata">120.3 (2)</td>
  3698. <td width="30%" class="tabledata">C26-C57-H57</td>
  3699. <td width="20%" class="tabledata">120</td>
  3700. </tr>
  3701. <tr>
  3702. <td width="30%" class="tabledata">C9-C24-C41</td>
  3703. <td width="20%" class="tabledata">117.6 (2)</td>
  3704. <td width="30%" class="tabledata">C31-C57-H57</td>
  3705. <td width="20%" class="tabledata">120</td>
  3706. </tr>
  3707. <tr>
  3708. <td width="30%" class="tabledata">C30-C24-C41</td>
  3709. <td width="20%" class="tabledata">121.3 (2)</td>
  3710. <td width="30%" class="tabledata">C47-C62-H62A</td>
  3711. <td width="20%" class="tabledata">109</td>
  3712. </tr>
  3713. <tr>
  3714. <td width="30%" class="tabledata">C9-C24-C30</td>
  3715. <td width="20%" class="tabledata">121.0 (2)</td>
  3716. <td width="30%" class="tabledata">C47-C62-H62B</td>
  3717. <td width="20%" class="tabledata">109</td>
  3718. </tr>
  3719. <tr>
  3720. <td width="30%" class="tabledata">C18-C27-C36</td>
  3721. <td width="20%" class="tabledata">121.7 (2)</td>
  3722. <td width="30%" class="tabledata">H62A-C62-H62C</td>
  3723. <td width="20%" class="tabledata">109</td>
  3724. </tr>
  3725. <tr>
  3726. <td width="30%" class="tabledata">O2-C29-N2</td>
  3727. <td width="20%" class="tabledata">120.5 (2)</td>
  3728. <td width="30%" class="tabledata">H62A-C62-H62B</td>
  3729. <td width="20%" class="tabledata">109</td>
  3730. </tr>
  3731. <tr>
  3732. <td width="30%" class="tabledata">N1-C29-N2</td>
  3733. <td width="20%" class="tabledata">116.4 (2)</td>
  3734. <td width="30%" class="tabledata">H62B-C62-H62C</td>
  3735. <td width="20%" class="tabledata">109</td>
  3736. </tr>
  3737. <tr>
  3738. <td width="30%" class="tabledata">O2-C29-N1</td>
  3739. <td width="20%" class="tabledata">123.2 (2)</td>
  3740. <td width="30%" class="tabledata">C47-C62-H62C</td>
  3741. <td width="20%" class="tabledata">109</td>
  3742. </tr>
  3743. <tr>
  3744. <td width="30%" class="tabledata">C24-C30-C59</td>
  3745. <td width="20%" class="tabledata">127.5 (2)</td>
  3746. <td width="30%" class="tabledata">C42-C22-C54</td>
  3747. <td width="20%" class="tabledata">119.7 (3)</td>
  3748. </tr>
  3749. <tr>
  3750. <td width="30%" class="tabledata">N2-C30-C24</td>
  3751. <td width="20%" class="tabledata">119.3 (2)</td>
  3752. <td width="30%" class="tabledata">C52-C25-C54</td>
  3753. <td width="20%" class="tabledata">119.9 (2)</td>
  3754. </tr>
  3755. <tr>
  3756. <td width="30%" class="tabledata">N2-C30-C59</td>
  3757. <td width="20%" class="tabledata">113.2 (2)</td>
  3758. <td width="30%" class="tabledata">C49-C25-C52</td>
  3759. <td width="20%" class="tabledata">122.4 (2)</td>
  3760. </tr>
  3761. <tr>
  3762. <td width="30%" class="tabledata">C36-C35-C51</td>
  3763. <td width="20%" class="tabledata">119.2 (2)</td>
  3764. <td width="30%" class="tabledata">C49-C25-C54</td>
  3765. <td width="20%" class="tabledata">117.6 (2)</td>
  3766. </tr>
  3767. <tr>
  3768. <td width="30%" class="tabledata">O1-C35-C36</td>
  3769. <td width="20%" class="tabledata">122.1 (3)</td>
  3770. <td width="30%" class="tabledata">N6-C33-C37</td>
  3771. <td width="20%" class="tabledata">118.7 (2)</td>
  3772. </tr>
  3773. <tr>
  3774. <td width="30%" class="tabledata">O1-C35-C51</td>
  3775. <td width="20%" class="tabledata">118.7 (2)</td>
  3776. <td width="30%" class="tabledata">C37-C33-C56</td>
  3777. <td width="20%" class="tabledata">129.0 (2)</td>
  3778. </tr>
  3779. <tr>
  3780. <td width="30%" class="tabledata">C27-C36-C35</td>
  3781. <td width="20%" class="tabledata">120.1 (2)</td>
  3782. <td width="30%" class="tabledata">N6-C33-C56</td>
  3783. <td width="20%" class="tabledata">112.3 (2)</td>
  3784. </tr>
  3785. <tr>
  3786. <td width="30%" class="tabledata">O4-C41-C24</td>
  3787. <td width="20%" class="tabledata">111.2 (2)</td>
  3788. <td width="30%" class="tabledata">C33-C37-C52</td>
  3789. <td width="20%" class="tabledata">120.4 (2)</td>
  3790. </tr>
  3791. <tr>
  3792. <td width="30%" class="tabledata">O3-C41-O4</td>
  3793. <td width="20%" class="tabledata">121.9 (2)</td>
  3794. <td width="30%" class="tabledata">C33-C37-C53</td>
  3795. <td width="20%" class="tabledata">122.1 (2)</td>
  3796. </tr>
  3797. <tr>
  3798. <td width="30%" class="tabledata">O3-C41-C24</td>
  3799. <td width="20%" class="tabledata">126.9 (3)</td>
  3800. <td width="30%" class="tabledata">C52-C37-C53</td>
  3801. <td width="20%" class="tabledata">117.3 (2)</td>
  3802. </tr>
  3803. <tr>
  3804. <td width="30%" class="tabledata">C18-C43-C51</td>
  3805. <td width="20%" class="tabledata">121.6 (2)</td>
  3806. <td width="30%" class="tabledata">O10-C38-N5</td>
  3807. <td width="20%" class="tabledata">123.8 (2)</td>
  3808. </tr>
  3809. <tr>
  3810. <td width="30%" class="tabledata">C35-C51-C43</td>
  3811. <td width="20%" class="tabledata">120.2 (2)</td>
  3812. <td width="30%" class="tabledata">N5-C38-N6</td>
  3813. <td width="20%" class="tabledata">115.6 (2)</td>
  3814. </tr>
  3815. <tr>
  3816. <td width="30%" class="tabledata">O4-C58-C63</td>
  3817. <td width="20%" class="tabledata">108.7 (2)</td>
  3818. <td width="30%" class="tabledata">O10-C38-N6</td>
  3819. <td width="20%" class="tabledata">120.6 (2)</td>
  3820. </tr>
  3821. <tr>
  3822. <td width="30%" class="tabledata">N1-C9-H9</td>
  3823. <td width="20%" class="tabledata">108</td>
  3824. <td width="30%" class="tabledata">O9-C42-C22</td>
  3825. <td width="20%" class="tabledata">118.0 (2)</td>
  3826. </tr>
  3827. <tr>
  3828. <td width="30%" class="tabledata">C24-C9-H9</td>
  3829. <td width="20%" class="tabledata">108</td>
  3830. <td width="30%" class="tabledata">O9-C42-C44</td>
  3831. <td width="20%" class="tabledata">122.1 (3)</td>
  3832. </tr>
  3833. <tr>
  3834. <td width="30%" class="tabledata">C18-C9-H9</td>
  3835. <td width="20%" class="tabledata">108</td>
  3836. <td width="30%" class="tabledata">C22-C42-C44</td>
  3837. <td width="20%" class="tabledata">119.9 (2)</td>
  3838. </tr>
  3839. <tr>
  3840. <td width="30%" class="tabledata">C36-C27-H27</td>
  3841. <td width="20%" class="tabledata">119</td>
  3842. <td width="30%" class="tabledata">C42-C44-C49</td>
  3843. <td width="20%" class="tabledata">119.8 (2)</td>
  3844. </tr>
  3845. <tr>
  3846. <td width="30%" class="tabledata">C18-C27-H27</td>
  3847. <td width="20%" class="tabledata">119</td>
  3848. <td width="30%" class="tabledata">C25-C49-C44</td>
  3849. <td width="20%" class="tabledata">121.5 (2)</td>
  3850. </tr>
  3851. <tr>
  3852. <td width="30%" class="tabledata">C27-C36-H36</td>
  3853. <td width="20%" class="tabledata">120</td>
  3854. <td width="30%" class="tabledata">N5-C52-C37</td>
  3855. <td width="20%" class="tabledata">109.2 (2)</td>
  3856. </tr>
  3857. <tr>
  3858. <td width="30%" class="tabledata">C35-C36-H36</td>
  3859. <td width="20%" class="tabledata">120</td>
  3860. <td width="30%" class="tabledata">N5-C52-C25</td>
  3861. <td width="20%" class="tabledata">110.05 (19)</td>
  3862. </tr>
  3863. <tr>
  3864. <td width="30%" class="tabledata">C18-C43-H43</td>
  3865. <td width="20%" class="tabledata">119</td>
  3866. <td width="30%" class="tabledata">C25-C52-C37</td>
  3867. <td width="20%" class="tabledata">112.7 (2)</td>
  3868. </tr>
  3869. <tr>
  3870. <td width="30%" class="tabledata">C51-C43-H43</td>
  3871. <td width="20%" class="tabledata">119</td>
  3872. <td width="30%" class="tabledata">O11-C53-O12</td>
  3873. <td width="20%" class="tabledata">121.8 (2)</td>
  3874. </tr>
  3875. <tr>
  3876. <td width="30%" class="tabledata">C35-C51-H51</td>
  3877. <td width="20%" class="tabledata">120</td>
  3878. <td width="30%" class="tabledata">O11-C53-C37</td>
  3879. <td width="20%" class="tabledata">126.9 (3)</td>
  3880. </tr>
  3881. <tr>
  3882. <td width="30%" class="tabledata">C43-C51-H51</td>
  3883. <td width="20%" class="tabledata">120</td>
  3884. <td width="30%" class="tabledata">O12-C53-C37</td>
  3885. <td width="20%" class="tabledata">111.3 (2)</td>
  3886. </tr>
  3887. <tr>
  3888. <td width="30%" class="tabledata">C63-C58-H58A</td>
  3889. <td width="20%" class="tabledata">110</td>
  3890. <td width="30%" class="tabledata">C22-C54-C25</td>
  3891. <td width="20%" class="tabledata">121.5 (2)</td>
  3892. </tr>
  3893. <tr>
  3894. <td width="30%" class="tabledata">O4-C58-H58B</td>
  3895. <td width="20%" class="tabledata">110</td>
  3896. <td width="30%" class="tabledata">O12-C60-C61</td>
  3897. <td width="20%" class="tabledata">108.6 (2)</td>
  3898. </tr>
  3899. <tr>
  3900. <td width="30%" class="tabledata">C63-C58-H58B</td>
  3901. <td width="20%" class="tabledata">110</td>
  3902. <td width="30%" class="tabledata">C42-C22-H22</td>
  3903. <td width="20%" class="tabledata">120</td>
  3904. </tr>
  3905. <tr>
  3906. <td width="30%" class="tabledata">O4-C58-H58A</td>
  3907. <td width="20%" class="tabledata">110</td>
  3908. <td width="30%" class="tabledata">C54-C22-H22</td>
  3909. <td width="20%" class="tabledata">120</td>
  3910. </tr>
  3911. <tr>
  3912. <td width="30%" class="tabledata">H58A-C58-H58B</td>
  3913. <td width="20%" class="tabledata">108</td>
  3914. <td width="30%" class="tabledata">C42-C44-H44</td>
  3915. <td width="20%" class="tabledata">120</td>
  3916. </tr>
  3917. <tr>
  3918. <td width="30%" class="tabledata">H59A-C59-H59B</td>
  3919. <td width="20%" class="tabledata">109</td>
  3920. <td width="30%" class="tabledata">C49-C44-H44</td>
  3921. <td width="20%" class="tabledata">120</td>
  3922. </tr>
  3923. <tr>
  3924. <td width="30%" class="tabledata">C30-C59-H59C</td>
  3925. <td width="20%" class="tabledata">109</td>
  3926. <td width="30%" class="tabledata">C25-C49-H49</td>
  3927. <td width="20%" class="tabledata">119</td>
  3928. </tr>
  3929. <tr>
  3930. <td width="30%" class="tabledata">H59A-C59-H59C</td>
  3931. <td width="20%" class="tabledata">109</td>
  3932. <td width="30%" class="tabledata">C44-C49-H49</td>
  3933. <td width="20%" class="tabledata">119</td>
  3934. </tr>
  3935. <tr>
  3936. <td width="30%" class="tabledata">H59B-C59-H59C</td>
  3937. <td width="20%" class="tabledata">109</td>
  3938. <td width="30%" class="tabledata">C37-C52-H52</td>
  3939. <td width="20%" class="tabledata">108</td>
  3940. </tr>
  3941. <tr>
  3942. <td width="30%" class="tabledata">C30-C59-H59B</td>
  3943. <td width="20%" class="tabledata">110</td>
  3944. <td width="30%" class="tabledata">N5-C52-H52</td>
  3945. <td width="20%" class="tabledata">108</td>
  3946. </tr>
  3947. <tr>
  3948. <td width="30%" class="tabledata">C30-C59-H59A</td>
  3949. <td width="20%" class="tabledata">109</td>
  3950. <td width="30%" class="tabledata">C25-C52-H52</td>
  3951. <td width="20%" class="tabledata">108</td>
  3952. </tr>
  3953. <tr>
  3954. <td width="30%" class="tabledata">C58-C63-H63A</td>
  3955. <td width="20%" class="tabledata">109</td>
  3956. <td width="30%" class="tabledata">C22-C54-H54</td>
  3957. <td width="20%" class="tabledata">119</td>
  3958. </tr>
  3959. <tr>
  3960. <td width="30%" class="tabledata">C58-C63-H63C</td>
  3961. <td width="20%" class="tabledata">109</td>
  3962. <td width="30%" class="tabledata">C25-C54-H54</td>
  3963. <td width="20%" class="tabledata">119</td>
  3964. </tr>
  3965. <tr>
  3966. <td width="30%" class="tabledata">C58-C63-H63B</td>
  3967. <td width="20%" class="tabledata">110</td>
  3968. <td width="30%" class="tabledata">C33-C56-H56A</td>
  3969. <td width="20%" class="tabledata">109</td>
  3970. </tr>
  3971. <tr>
  3972. <td width="30%" class="tabledata">H63B-C63-H63C</td>
  3973. <td width="20%" class="tabledata">109</td>
  3974. <td width="30%" class="tabledata">C33-C56-H56B</td>
  3975. <td width="20%" class="tabledata">109</td>
  3976. </tr>
  3977. <tr>
  3978. <td width="30%" class="tabledata">H63A-C63-H63C</td>
  3979. <td width="20%" class="tabledata">109</td>
  3980. <td width="30%" class="tabledata">H56B-C56-H56C</td>
  3981. <td width="20%" class="tabledata">109</td>
  3982. </tr>
  3983. <tr>
  3984. <td width="30%" class="tabledata">H63A-C63-H63B</td>
  3985. <td width="20%" class="tabledata">109</td>
  3986. <td width="30%" class="tabledata">H56A-C56-H56C</td>
  3987. <td width="20%" class="tabledata">109</td>
  3988. </tr>
  3989. <tr>
  3990. <td width="30%" class="tabledata">O6-C8-N4</td>
  3991. <td width="20%" class="tabledata">120.5 (2)</td>
  3992. <td width="30%" class="tabledata">C33-C56-H56C</td>
  3993. <td width="20%" class="tabledata">109</td>
  3994. </tr>
  3995. <tr>
  3996. <td width="30%" class="tabledata">O6-C8-N3</td>
  3997. <td width="20%" class="tabledata">123.8 (2)</td>
  3998. <td width="30%" class="tabledata">H56A-C56-H56B</td>
  3999. <td width="20%" class="tabledata">109</td>
  4000. </tr>
  4001. <tr>
  4002. <td width="30%" class="tabledata">N3-C8-N4</td>
  4003. <td width="20%" class="tabledata">115.7 (2)</td>
  4004. <td width="30%" class="tabledata">O12-C60-H60A</td>
  4005. <td width="20%" class="tabledata">110</td>
  4006. </tr>
  4007. <tr>
  4008. <td width="30%" class="tabledata">C34-C14-C48</td>
  4009. <td width="20%" class="tabledata">122.4 (2)</td>
  4010. <td width="30%" class="tabledata">O12-C60-H60B</td>
  4011. <td width="20%" class="tabledata">110</td>
  4012. </tr>
  4013. <tr>
  4014. <td width="30%" class="tabledata">C26-C14-C34</td>
  4015. <td width="20%" class="tabledata">119.9 (2)</td>
  4016. <td width="30%" class="tabledata">C61-C60-H60A</td>
  4017. <td width="20%" class="tabledata">110</td>
  4018. </tr>
  4019. <tr>
  4020. <td width="30%" class="tabledata">C26-C14-C48</td>
  4021. <td width="20%" class="tabledata">117.7 (2)</td>
  4022. <td width="30%" class="tabledata">C61-C60-H60B</td>
  4023. <td width="20%" class="tabledata">110</td>
  4024. </tr>
  4025. <tr>
  4026. <td width="30%" class="tabledata">O7-C17-O8</td>
  4027. <td width="20%" class="tabledata">121.6 (2)</td>
  4028. <td width="30%" class="tabledata">H60A-C60-H60B</td>
  4029. <td width="20%" class="tabledata">108</td>
  4030. </tr>
  4031. <tr>
  4032. <td width="30%" class="tabledata">O7-C17-C32</td>
  4033. <td width="20%" class="tabledata">126.6 (2)</td>
  4034. <td width="30%" class="tabledata">C60-C61-H61C</td>
  4035. <td width="20%" class="tabledata">109</td>
  4036. </tr>
  4037. <tr>
  4038. <td width="30%" class="tabledata">O8-C17-C32</td>
  4039. <td width="20%" class="tabledata">111.9 (2)</td>
  4040. <td width="30%" class="tabledata">H61A-C61-H61C</td>
  4041. <td width="20%" class="tabledata">110</td>
  4042. </tr>
  4043. <tr>
  4044. <td width="30%" class="tabledata">N4-C23-C55</td>
  4045. <td width="20%" class="tabledata">112.9 (2)</td>
  4046. <td width="30%" class="tabledata">H61B-C61-H61C</td>
  4047. <td width="20%" class="tabledata">109</td>
  4048. </tr>
  4049. <tr>
  4050. <td width="30%" class="tabledata">N4-C23-C32</td>
  4051. <td width="20%" class="tabledata">118.6 (2)</td>
  4052. <td width="30%" class="tabledata">H61A-C61-H61B</td>
  4053. <td width="20%" class="tabledata">109</td>
  4054. </tr>
  4055. <tr>
  4056. <td width="30%" class="tabledata">C32-C23-C55</td>
  4057. <td width="20%" class="tabledata">128.5 (2)</td>
  4058. <td width="30%" class="tabledata">C60-C61-H61A</td>
  4059. <td width="20%" class="tabledata">109</td>
  4060. </tr>
  4061. <tr>
  4062. <td width="30%" class="tabledata">C14-C26-C57</td>
  4063. <td width="20%" class="tabledata">121.6 (2)</td>
  4064. <td width="30%" class="tabledata">C60-C61-H61B</td>
  4065. <td width="20%" class="tabledata">109</td>
  4066. </tr>
  4067. <tr>
  4068. <td width="30%" class="tabledata">O5-C31-C39</td>
  4069. <td width="20%" class="tabledata">122.3 (2)</td>
  4070. <td width="30%" class="tabledata"/>
  4071. <td width="20%" class="tabledata"/>
  4072. </tr>
  4073. <tr>
  4074. <td width="25%" class="tabledata"/>
  4075. <td width="25%" class="tabledata"/>
  4076. <td width="25%" class="tabledata"/>
  4077. <td width="25%" class="tabledata"/>
  4078. </tr>
  4079. <tr>
  4080. <td width="30%" class="tabledata">C58-O4-C41-O3</td>
  4081. <td width="20%" class="tabledata">5.0 (4)</td>
  4082. <td width="30%" class="tabledata">C36-C35-C51-C43</td>
  4083. <td width="20%" class="tabledata">0.6 (4)</td>
  4084. </tr>
  4085. <tr>
  4086. <td width="30%" class="tabledata">C58-O4-C41-C24</td>
  4087. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>175.9 (2)</td>
  4088. <td width="30%" class="tabledata">C51-C35-C36-C27</td>
  4089. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.4 (4)</td>
  4090. </tr>
  4091. <tr>
  4092. <td width="30%" class="tabledata">C41-O4-C58-C63</td>
  4093. <td width="20%" class="tabledata">173.1 (2)</td>
  4094. <td width="30%" class="tabledata">C18-C43-C51-C35</td>
  4095. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.7 (4)</td>
  4096. </tr>
  4097. <tr>
  4098. <td width="30%" class="tabledata">C47-O8-C17-O7</td>
  4099. <td width="20%" class="tabledata">2.6 (4)</td>
  4100. <td width="30%" class="tabledata">C48-C14-C26-C57</td>
  4101. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.7 (3)</td>
  4102. </tr>
  4103. <tr>
  4104. <td width="30%" class="tabledata">C47-O8-C17-C32</td>
  4105. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>177.5 (2)</td>
  4106. <td width="30%" class="tabledata">C34-C14-C26-C57</td>
  4107. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.5 (2)</td>
  4108. </tr>
  4109. <tr>
  4110. <td width="30%" class="tabledata">C17-O8-C47-C62</td>
  4111. <td width="20%" class="tabledata">173.3 (2)</td>
  4112. <td width="30%" class="tabledata">C26-C14-C48-C39</td>
  4113. <td width="20%" class="tabledata">1.5 (3)</td>
  4114. </tr>
  4115. <tr>
  4116. <td width="30%" class="tabledata">C60-O12-C53-O11</td>
  4117. <td width="20%" class="tabledata">3.7 (4)</td>
  4118. <td width="30%" class="tabledata">C34-C14-C48-C39</td>
  4119. <td width="20%" class="tabledata">179.3 (2)</td>
  4120. </tr>
  4121. <tr>
  4122. <td width="30%" class="tabledata">C60-O12-C53-C37</td>
  4123. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>174.8 (2)</td>
  4124. <td width="30%" class="tabledata">C26-C14-C34-N3</td>
  4125. <td width="20%" class="tabledata">85.8 (3)</td>
  4126. </tr>
  4127. <tr>
  4128. <td width="30%" class="tabledata">C53-O12-C60-C61</td>
  4129. <td width="20%" class="tabledata">175.9 (2)</td>
  4130. <td width="30%" class="tabledata">C26-C14-C34-C32</td>
  4131. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>151.9 (2)</td>
  4132. </tr>
  4133. <tr>
  4134. <td width="30%" class="tabledata">C29-N1-C9-C18</td>
  4135. <td width="20%" class="tabledata">104.2 (3)</td>
  4136. <td width="30%" class="tabledata">C48-C14-C34-N3</td>
  4137. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>92.0 (3)</td>
  4138. </tr>
  4139. <tr>
  4140. <td width="30%" class="tabledata">C9-N1-C29-O2</td>
  4141. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>173.0 (2)</td>
  4142. <td width="30%" class="tabledata">C48-C14-C34-C32</td>
  4143. <td width="20%" class="tabledata">30.4 (3)</td>
  4144. </tr>
  4145. <tr>
  4146. <td width="30%" class="tabledata">C29-N1-C9-C24</td>
  4147. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>21.8 (3)</td>
  4148. <td width="30%" class="tabledata">O7-C17-C32-C34</td>
  4149. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>172.9 (3)</td>
  4150. </tr>
  4151. <tr>
  4152. <td width="30%" class="tabledata">C9-N1-C29-N2</td>
  4153. <td width="20%" class="tabledata">8.1 (4)</td>
  4154. <td width="30%" class="tabledata">O8-C17-C32-C23</td>
  4155. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.5 (2)</td>
  4156. </tr>
  4157. <tr>
  4158. <td width="30%" class="tabledata">C29-N2-C30-C59</td>
  4159. <td width="20%" class="tabledata">165.2 (2)</td>
  4160. <td width="30%" class="tabledata">O7-C17-C32-C23</td>
  4161. <td width="20%" class="tabledata">1.4 (4)</td>
  4162. </tr>
  4163. <tr>
  4164. <td width="30%" class="tabledata">C30-N2-C29-N1</td>
  4165. <td width="20%" class="tabledata">11.2 (3)</td>
  4166. <td width="30%" class="tabledata">O8-C17-C32-C34</td>
  4167. <td width="20%" class="tabledata">7.2 (3)</td>
  4168. </tr>
  4169. <tr>
  4170. <td width="30%" class="tabledata">C29-N2-C30-C24</td>
  4171. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>13.1 (4)</td>
  4172. <td width="30%" class="tabledata">C55-C23-C32-C17</td>
  4173. <td width="20%" class="tabledata">1.0 (4)</td>
  4174. </tr>
  4175. <tr>
  4176. <td width="30%" class="tabledata">C30-N2-C29-O2</td>
  4177. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>167.8 (2)</td>
  4178. <td width="30%" class="tabledata">N4-C23-C32-C17</td>
  4179. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.9 (2)</td>
  4180. </tr>
  4181. <tr>
  4182. <td width="30%" class="tabledata">C8-N3-C34-C32</td>
  4183. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>31.1 (3)</td>
  4184. <td width="30%" class="tabledata">N4-C23-C32-C34</td>
  4185. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>4.7 (4)</td>
  4186. </tr>
  4187. <tr>
  4188. <td width="30%" class="tabledata">C34-N3-C8-O6</td>
  4189. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>166.1 (2)</td>
  4190. <td width="30%" class="tabledata">C55-C23-C32-C34</td>
  4191. <td width="20%" class="tabledata">175.2 (2)</td>
  4192. </tr>
  4193. <tr>
  4194. <td width="30%" class="tabledata">C34-N3-C8-N4</td>
  4195. <td width="20%" class="tabledata">15.6 (3)</td>
  4196. <td width="30%" class="tabledata">C14-C26-C57-C31</td>
  4197. <td width="20%" class="tabledata">0.1 (4)</td>
  4198. </tr>
  4199. <tr>
  4200. <td width="30%" class="tabledata">C8-N3-C34-C14</td>
  4201. <td width="20%" class="tabledata">93.8 (3)</td>
  4202. <td width="30%" class="tabledata">O5-C31-C39-C48</td>
  4203. <td width="20%" class="tabledata">179.4 (2)</td>
  4204. </tr>
  4205. <tr>
  4206. <td width="30%" class="tabledata">C23-N4-C8-N3</td>
  4207. <td width="20%" class="tabledata">9.5 (3)</td>
  4208. <td width="30%" class="tabledata">C39-C31-C57-C26</td>
  4209. <td width="20%" class="tabledata">1.7 (4)</td>
  4210. </tr>
  4211. <tr>
  4212. <td width="30%" class="tabledata">C8-N4-C23-C32</td>
  4213. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>14.6 (4)</td>
  4214. <td width="30%" class="tabledata">C57-C31-C39-C48</td>
  4215. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.9 (3)</td>
  4216. </tr>
  4217. <tr>
  4218. <td width="30%" class="tabledata">C8-N4-C23-C55</td>
  4219. <td width="20%" class="tabledata">165.5 (2)</td>
  4220. <td width="30%" class="tabledata">O5-C31-C57-C26</td>
  4221. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.6 (2)</td>
  4222. </tr>
  4223. <tr>
  4224. <td width="30%" class="tabledata">C23-N4-C8-O6</td>
  4225. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>168.8 (2)</td>
  4226. <td width="30%" class="tabledata">C17-C32-C34-C14</td>
  4227. <td width="20%" class="tabledata">75.7 (3)</td>
  4228. </tr>
  4229. <tr>
  4230. <td width="30%" class="tabledata">C38-N5-C52-C37</td>
  4231. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>28.1 (3)</td>
  4232. <td width="30%" class="tabledata">C23-C32-C34-N3</td>
  4233. <td width="20%" class="tabledata">24.4 (3)</td>
  4234. </tr>
  4235. <tr>
  4236. <td width="30%" class="tabledata">C38-N5-C52-C25</td>
  4237. <td width="20%" class="tabledata">96.2 (3)</td>
  4238. <td width="30%" class="tabledata">C23-C32-C34-C14</td>
  4239. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>98.7 (3)</td>
  4240. </tr>
  4241. <tr>
  4242. <td width="30%" class="tabledata">C52-N5-C38-O10</td>
  4243. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>168.4 (2)</td>
  4244. <td width="30%" class="tabledata">C17-C32-C34-N3</td>
  4245. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>161.2 (2)</td>
  4246. </tr>
  4247. <tr>
  4248. <td width="30%" class="tabledata">C52-N5-C38-N6</td>
  4249. <td width="20%" class="tabledata">12.9 (3)</td>
  4250. <td width="30%" class="tabledata">C31-C39-C48-C14</td>
  4251. <td width="20%" class="tabledata">0.3 (3)</td>
  4252. </tr>
  4253. <tr>
  4254. <td width="30%" class="tabledata">C38-N6-C33-C56</td>
  4255. <td width="20%" class="tabledata">165.4 (2)</td>
  4256. <td width="30%" class="tabledata">C54-C22-C42-O9</td>
  4257. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.5 (2)</td>
  4258. </tr>
  4259. <tr>
  4260. <td width="30%" class="tabledata">C33-N6-C38-O10</td>
  4261. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>168.1 (2)</td>
  4262. <td width="30%" class="tabledata">C54-C22-C42-C44</td>
  4263. <td width="20%" class="tabledata">2.0 (4)</td>
  4264. </tr>
  4265. <tr>
  4266. <td width="30%" class="tabledata">C33-N6-C38-N5</td>
  4267. <td width="20%" class="tabledata">10.7 (3)</td>
  4268. <td width="30%" class="tabledata">C42-C22-C54-C25</td>
  4269. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.8 (4)</td>
  4270. </tr>
  4271. <tr>
  4272. <td width="30%" class="tabledata">C38-N6-C33-C37</td>
  4273. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>14.9 (4)</td>
  4274. <td width="30%" class="tabledata">C52-C25-C49-C44</td>
  4275. <td width="20%" class="tabledata">178.3 (2)</td>
  4276. </tr>
  4277. <tr>
  4278. <td width="30%" class="tabledata">N1-C9-C24-C41</td>
  4279. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>165.2 (2)</td>
  4280. <td width="30%" class="tabledata">C54-C25-C49-C44</td>
  4281. <td width="20%" class="tabledata">0.6 (3)</td>
  4282. </tr>
  4283. <tr>
  4284. <td width="30%" class="tabledata">C18-C9-C24-C30</td>
  4285. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>105.1 (3)</td>
  4286. <td width="30%" class="tabledata">C49-C25-C52-N5</td>
  4287. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>90.3 (3)</td>
  4288. </tr>
  4289. <tr>
  4290. <td width="30%" class="tabledata">C18-C9-C24-C41</td>
  4291. <td width="20%" class="tabledata">70.9 (3)</td>
  4292. <td width="30%" class="tabledata">C49-C25-C52-C37</td>
  4293. <td width="20%" class="tabledata">31.9 (3)</td>
  4294. </tr>
  4295. <tr>
  4296. <td width="30%" class="tabledata">C24-C9-C18-C27</td>
  4297. <td width="20%" class="tabledata">28.6 (3)</td>
  4298. <td width="30%" class="tabledata">C54-C25-C52-N5</td>
  4299. <td width="20%" class="tabledata">87.3 (3)</td>
  4300. </tr>
  4301. <tr>
  4302. <td width="30%" class="tabledata">N1-C9-C18-C27</td>
  4303. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>94.6 (3)</td>
  4304. <td width="30%" class="tabledata">C54-C25-C52-C37</td>
  4305. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>150.5 (2)</td>
  4306. </tr>
  4307. <tr>
  4308. <td width="30%" class="tabledata">N1-C9-C18-C43</td>
  4309. <td width="20%" class="tabledata">85.2 (3)</td>
  4310. <td width="30%" class="tabledata">C49-C25-C54-C22</td>
  4311. <td width="20%" class="tabledata">0.5 (3)</td>
  4312. </tr>
  4313. <tr>
  4314. <td width="30%" class="tabledata">C24-C9-C18-C43</td>
  4315. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>151.6 (2)</td>
  4316. <td width="30%" class="tabledata">C52-C25-C54-C22</td>
  4317. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>177.3 (2)</td>
  4318. </tr>
  4319. <tr>
  4320. <td width="30%" class="tabledata">N1-C9-C24-C30</td>
  4321. <td width="20%" class="tabledata">18.8 (3)</td>
  4322. <td width="30%" class="tabledata">N6-C33-C37-C52</td>
  4323. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>3.9 (4)</td>
  4324. </tr>
  4325. <tr>
  4326. <td width="30%" class="tabledata">C9-C18-C27-C36</td>
  4327. <td width="20%" class="tabledata">179.5 (2)</td>
  4328. <td width="30%" class="tabledata">N6-C33-C37-C53</td>
  4329. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.2 (2)</td>
  4330. </tr>
  4331. <tr>
  4332. <td width="30%" class="tabledata">C9-C18-C43-C51</td>
  4333. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.3 (2)</td>
  4334. <td width="30%" class="tabledata">C56-C33-C37-C52</td>
  4335. <td width="20%" class="tabledata">175.8 (2)</td>
  4336. </tr>
  4337. <tr>
  4338. <td width="30%" class="tabledata">C43-C18-C27-C36</td>
  4339. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.3 (3)</td>
  4340. <td width="30%" class="tabledata">C56-C33-C37-C53</td>
  4341. <td width="20%" class="tabledata">0.5 (4)</td>
  4342. </tr>
  4343. <tr>
  4344. <td width="30%" class="tabledata">C27-C18-C43-C51</td>
  4345. <td width="20%" class="tabledata">0.5 (3)</td>
  4346. <td width="30%" class="tabledata">C33-C37-C52-N5</td>
  4347. <td width="20%" class="tabledata">22.4 (3)</td>
  4348. </tr>
  4349. <tr>
  4350. <td width="30%" class="tabledata">C9-C24-C41-O3</td>
  4351. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>172.6 (3)</td>
  4352. <td width="30%" class="tabledata">C33-C37-C52-C25</td>
  4353. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>100.2 (3)</td>
  4354. </tr>
  4355. <tr>
  4356. <td width="30%" class="tabledata">C9-C24-C41-O4</td>
  4357. <td width="20%" class="tabledata">8.3 (3)</td>
  4358. <td width="30%" class="tabledata">C53-C37-C52-N5</td>
  4359. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>162.1 (2)</td>
  4360. </tr>
  4361. <tr>
  4362. <td width="30%" class="tabledata">C41-C24-C30-N2</td>
  4363. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.6 (2)</td>
  4364. <td width="30%" class="tabledata">C53-C37-C52-C25</td>
  4365. <td width="20%" class="tabledata">75.3 (3)</td>
  4366. </tr>
  4367. <tr>
  4368. <td width="30%" class="tabledata">C41-C24-C30-C59</td>
  4369. <td width="20%" class="tabledata">2.3 (4)</td>
  4370. <td width="30%" class="tabledata">C33-C37-C53-O11</td>
  4371. <td width="20%" class="tabledata">3.9 (4)</td>
  4372. </tr>
  4373. <tr>
  4374. <td width="30%" class="tabledata">C9-C24-C30-C59</td>
  4375. <td width="20%" class="tabledata">178.2 (2)</td>
  4376. <td width="30%" class="tabledata">C33-C37-C53-O12</td>
  4377. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>177.6 (2)</td>
  4378. </tr>
  4379. <tr>
  4380. <td width="30%" class="tabledata">C9-C24-C30-N2</td>
  4381. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>3.8 (4)</td>
  4382. <td width="30%" class="tabledata">C52-C37-C53-O11</td>
  4383. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>171.5 (3)</td>
  4384. </tr>
  4385. <tr>
  4386. <td width="30%" class="tabledata">C30-C24-C41-O4</td>
  4387. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>175.7 (2)</td>
  4388. <td width="30%" class="tabledata">C52-C37-C53-O12</td>
  4389. <td width="20%" class="tabledata">6.9 (3)</td>
  4390. </tr>
  4391. <tr>
  4392. <td width="30%" class="tabledata">C30-C24-C41-O3</td>
  4393. <td width="20%" class="tabledata">3.4 (4)</td>
  4394. <td width="30%" class="tabledata">O9-C42-C44-C49</td>
  4395. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.5 (2)</td>
  4396. </tr>
  4397. <tr>
  4398. <td width="30%" class="tabledata">C18-C27-C36-C35</td>
  4399. <td width="20%" class="tabledata">0.2 (4)</td>
  4400. <td width="30%" class="tabledata">C22-C42-C44-C49</td>
  4401. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.0 (4)</td>
  4402. </tr>
  4403. <tr>
  4404. <td width="30%" class="tabledata">O1-C35-C51-C43</td>
  4405. <td width="20%" class="tabledata">179.3 (2)</td>
  4406. <td width="30%" class="tabledata">C42-C44-C49-C25</td>
  4407. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.3 (4)</td>
  4408. </tr>
  4409. <tr>
  4410. <td width="30%" class="tabledata">O1-C35-C36-C27</td>
  4411. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.1 (2)</td>
  4412. <td width="30%" class="tabledata"/>
  4413. <td width="20%" class="tabledata"/>
  4414. </tr>
  4415. </table>
  4416. <table style="table-layout:fixed" width="100%" class="noborder">
  4417. <tr>
  4418. <td class="tabledata">Symmetry codes: (i) <i>x</i>,
  4419. ?<i>y</i>+1/2, <i>z</i>+1/2; (ii) ?<i>x</i>+1,
  4420. <i>y</i>+1/2, ?<i>z</i>+1/2; (iii) ?<i>x</i>+1,
  4421. ?<i>y</i>+1, ?<i>z</i>+1; (iv) <i>x</i>?1,
  4422. <i>y</i>, <i>z</i>; (v) <i>x</i>, ?<i>y</i>+1/2,
  4423. <i>z</i>?1/2; (vi) <i>x</i>+1, <i>y</i>, <i>z</i>; (vii)
  4424. ?<i>x</i>+1, <i>y</i>?1/2, ?<i>z</i>+1/2; (viii)
  4425. ?<i>x</i>, <i>y</i>?1/2, ?<i>z</i>+1/2; (ix)
  4426. ?<i>x</i>, <i>y</i>+1/2, ?<i>z</i>+1/2; (x)
  4427. ?<i>x</i>+1, ?<i>y</i>, ?<i>z</i>+1; (xi)
  4428. ?<i>x</i>, ?<i>y</i>, ?<i>z</i>+1; (xii)
  4429. <i>x</i>+1, ?<i>y</i>+1/2, <i>z</i>?1/2; (xiii)
  4430. <i>x</i>?1, ?<i>y</i>+1/2, <i>z</i>+1/2.</td>
  4431. </tr>
  4432. </table>
  4433. </div>
  4434. <!-- endtablewrapgeomlongdiv -->
  4435. <div class="tablewraphbondslong"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3">Hydrogen-bond geometry (Å, °)</span>
  4436. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  4437. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
  4438. <colgroup span="5">
  4439. <col width="40%"/>
  4440. <col width="15%"/>
  4441. <col width="15%"/>
  4442. <col width="15%"/>
  4443. <col width="15%"/></colgroup>
  4444. <tr>
  4445. <td width="40%" class="tabledata">
  4446. <i>D</i>-H···<i>A</i></td>
  4447. <td width="15%" class="tabledata"><i>D</i>-H</td>
  4448. <td width="15%" class="tabledata">H···<i>A</i></td>
  4449. <td width="15%" class="tabledata">
  4450. <i>D</i>···<i>A</i></td>
  4451. <td width="15%" class="tabledata">
  4452. <i>D</i>-H···<i>A</i></td>
  4453. </tr>
  4454. <tr>
  4455. <td width="40%" class="tabledata">N1-H11···O5</td>
  4456. <td width="15%" class="tabledata">0.86</td>
  4457. <td width="15%" class="tabledata">2.14</td>
  4458. <td width="15%" class="tabledata">3.002 (3)</td>
  4459. <td width="15%" class="tabledata">176</td>
  4460. </tr>
  4461. <tr>
  4462. <td width="40%" class="tabledata">
  4463. N2-H2···O2<sup>iii</sup></td>
  4464. <td width="15%" class="tabledata">0.86</td>
  4465. <td width="15%" class="tabledata">2.05</td>
  4466. <td width="15%" class="tabledata">2.882 (3)</td>
  4467. <td width="15%" class="tabledata">162</td>
  4468. </tr>
  4469. <tr>
  4470. <td width="40%" class="tabledata">N3-H3···O9</td>
  4471. <td width="15%" class="tabledata">0.86</td>
  4472. <td width="15%" class="tabledata">2.25</td>
  4473. <td width="15%" class="tabledata">3.079 (3)</td>
  4474. <td width="15%" class="tabledata">161</td>
  4475. </tr>
  4476. <tr>
  4477. <td width="40%" class="tabledata">
  4478. N4-H4···O10<sup>v</sup></td>
  4479. <td width="15%" class="tabledata">0.86</td>
  4480. <td width="15%" class="tabledata">1.99</td>
  4481. <td width="15%" class="tabledata">2.854 (3)</td>
  4482. <td width="15%" class="tabledata">177</td>
  4483. </tr>
  4484. <tr>
  4485. <td width="40%" class="tabledata">
  4486. N5-H511···O1<sup>vii</sup></td>
  4487. <td width="15%" class="tabledata">0.86</td>
  4488. <td width="15%" class="tabledata">2.47</td>
  4489. <td width="15%" class="tabledata">3.278 (3)</td>
  4490. <td width="15%" class="tabledata">158</td>
  4491. </tr>
  4492. <tr>
  4493. <td width="40%" class="tabledata">
  4494. N6-H6···O6<sup>i</sup></td>
  4495. <td width="15%" class="tabledata">0.86</td>
  4496. <td width="15%" class="tabledata">2.05</td>
  4497. <td width="15%" class="tabledata">2.862 (3)</td>
  4498. <td width="15%" class="tabledata">157</td>
  4499. </tr>
  4500. <tr>
  4501. <td width="40%" class="tabledata">O1-H1···O14</td>
  4502. <td width="15%" class="tabledata">0.82</td>
  4503. <td width="15%" class="tabledata">1.84</td>
  4504. <td width="15%" class="tabledata">2.657 (3)</td>
  4505. <td width="15%" class="tabledata">171</td>
  4506. </tr>
  4507. <tr>
  4508. <td width="40%" class="tabledata">O5-H5···O13</td>
  4509. <td width="15%" class="tabledata">0.82</td>
  4510. <td width="15%" class="tabledata">1.82</td>
  4511. <td width="15%" class="tabledata">2.633 (3)</td>
  4512. <td width="15%" class="tabledata">172</td>
  4513. </tr>
  4514. <tr>
  4515. <td width="40%" class="tabledata">O9-H9A···O15</td>
  4516. <td width="15%" class="tabledata">0.82</td>
  4517. <td width="15%" class="tabledata">1.81</td>
  4518. <td width="15%" class="tabledata">2.627 (3)</td>
  4519. <td width="15%" class="tabledata">174</td>
  4520. </tr>
  4521. <tr>
  4522. <td width="40%" class="tabledata">
  4523. O13-H13A···O3<sup>vi</sup></td>
  4524. <td width="15%" class="tabledata">0.89 (3)</td>
  4525. <td width="15%" class="tabledata">1.91 (3)</td>
  4526. <td width="15%" class="tabledata">2.789 (3)</td>
  4527. <td width="15%" class="tabledata">172 (3)</td>
  4528. </tr>
  4529. <tr>
  4530. <td width="40%" class="tabledata">O13-H13B···O2</td>
  4531. <td width="15%" class="tabledata">0.86 (3)</td>
  4532. <td width="15%" class="tabledata">2.02 (3)</td>
  4533. <td width="15%" class="tabledata">2.834 (3)</td>
  4534. <td width="15%" class="tabledata">158 (3)</td>
  4535. </tr>
  4536. <tr>
  4537. <td width="40%" class="tabledata">
  4538. O14-H14A···O10<sup>ii</sup></td>
  4539. <td width="15%" class="tabledata">0.93 (4)</td>
  4540. <td width="15%" class="tabledata">1.88 (4)</td>
  4541. <td width="15%" class="tabledata">2.752 (3)</td>
  4542. <td width="15%" class="tabledata">156 (4)</td>
  4543. </tr>
  4544. <tr>
  4545. <td width="40%" class="tabledata">
  4546. O14-H14B···O11<sup>ix</sup></td>
  4547. <td width="15%" class="tabledata">0.86 (3)</td>
  4548. <td width="15%" class="tabledata">2.02 (3)</td>
  4549. <td width="15%" class="tabledata">2.856 (3)</td>
  4550. <td width="15%" class="tabledata">164 (3)</td>
  4551. </tr>
  4552. <tr>
  4553. <td width="40%" class="tabledata">O15-H15A···O6</td>
  4554. <td width="15%" class="tabledata">1.03 (4)</td>
  4555. <td width="15%" class="tabledata">1.78 (4)</td>
  4556. <td width="15%" class="tabledata">2.747 (3)</td>
  4557. <td width="15%" class="tabledata">155 (3)</td>
  4558. </tr>
  4559. <tr>
  4560. <td width="40%" class="tabledata">
  4561. O15-H15B···O7<sup>iv</sup></td>
  4562. <td width="15%" class="tabledata">0.88 (3)</td>
  4563. <td width="15%" class="tabledata">1.93 (3)</td>
  4564. <td width="15%" class="tabledata">2.809 (3)</td>
  4565. <td width="15%" class="tabledata">173 (3)</td>
  4566. </tr>
  4567. </table>
  4568. <table style="table-layout:fixed" width="100%" class="noborder">
  4569. <tr>
  4570. <td class="tabledata">Symmetry codes: (iii) ?<i>x</i>+1,
  4571. ?<i>y</i>+1, ?<i>z</i>+1; (v) <i>x</i>,
  4572. ?<i>y</i>+1/2, <i>z</i>?1/2; (vii) ?<i>x</i>+1,
  4573. <i>y</i>?1/2, ?<i>z</i>+1/2; (i) <i>x</i>,
  4574. ?<i>y</i>+1/2, <i>z</i>+1/2; (vi) <i>x</i>+1, <i>y</i>,
  4575. <i>z</i>; (ii) ?<i>x</i>+1, <i>y</i>+1/2,
  4576. ?<i>z</i>+1/2; (ix) ?<i>x</i>, <i>y</i>+1/2,
  4577. ?<i>z</i>+1/2; (iv) <i>x</i>?1, <i>y</i>,
  4578. <i>z</i>.</td>
  4579. </tr>
  4580. </table>
  4581. </div>
  4582. <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp -->
  4583. <!-- startgeom --><!-- endgeom -->
  4584. <div class="tablewraphbondsshort"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
  4585. Hydrogen-bond geometry (Å, °)</span>
  4586. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  4587. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
  4588. <colgroup span="5">
  4589. <col width="40%"/>
  4590. <col width="15%"/>
  4591. <col width="15%"/>
  4592. <col width="15%"/>
  4593. <col width="15%"/></colgroup>
  4594. <tr>
  4595. <td width="40%" class="tabledata">
  4596. <i>D</i>-H···<i>A</i></td>
  4597. <td width="15%" class="tabledata"><i>D</i>-H</td>
  4598. <td width="15%" class="tabledata">H···<i>A</i></td>
  4599. <td width="15%" class="tabledata">
  4600. <i>D</i>···<i>A</i></td>
  4601. <td width="15%" class="tabledata">
  4602. <i>D</i>-H···<i>A</i></td>
  4603. </tr>
  4604. <tr>
  4605. <td width="40%" class="tabledata">N1-H11···O5</td>
  4606. <td width="15%" class="tabledata">0.86</td>
  4607. <td width="15%" class="tabledata">2.14</td>
  4608. <td width="15%" class="tabledata">3.002 (3)</td>
  4609. <td width="15%" class="tabledata">176</td>
  4610. </tr>
  4611. <tr>
  4612. <td width="40%" class="tabledata">
  4613. N2-H2···O2<sup>i</sup></td>
  4614. <td width="15%" class="tabledata">0.86</td>
  4615. <td width="15%" class="tabledata">2.05</td>
  4616. <td width="15%" class="tabledata">2.882 (3)</td>
  4617. <td width="15%" class="tabledata">162</td>
  4618. </tr>
  4619. <tr>
  4620. <td width="40%" class="tabledata">N3-H3···O9</td>
  4621. <td width="15%" class="tabledata">0.86</td>
  4622. <td width="15%" class="tabledata">2.25</td>
  4623. <td width="15%" class="tabledata">3.079 (3)</td>
  4624. <td width="15%" class="tabledata">161</td>
  4625. </tr>
  4626. <tr>
  4627. <td width="40%" class="tabledata">
  4628. N4-H4···O10<sup>ii</sup></td>
  4629. <td width="15%" class="tabledata">0.86</td>
  4630. <td width="15%" class="tabledata">1.99</td>
  4631. <td width="15%" class="tabledata">2.854 (3)</td>
  4632. <td width="15%" class="tabledata">177</td>
  4633. </tr>
  4634. <tr>
  4635. <td width="40%" class="tabledata">
  4636. N5-H511···O1<sup>iii</sup></td>
  4637. <td width="15%" class="tabledata">0.86</td>
  4638. <td width="15%" class="tabledata">2.47</td>
  4639. <td width="15%" class="tabledata">3.278 (3)</td>
  4640. <td width="15%" class="tabledata">158</td>
  4641. </tr>
  4642. <tr>
  4643. <td width="40%" class="tabledata">
  4644. N6-H6···O6<sup>iv</sup></td>
  4645. <td width="15%" class="tabledata">0.86</td>
  4646. <td width="15%" class="tabledata">2.05</td>
  4647. <td width="15%" class="tabledata">2.862 (3)</td>
  4648. <td width="15%" class="tabledata">157</td>
  4649. </tr>
  4650. <tr>
  4651. <td width="40%" class="tabledata">O1-H1···O14</td>
  4652. <td width="15%" class="tabledata">0.82</td>
  4653. <td width="15%" class="tabledata">1.84</td>
  4654. <td width="15%" class="tabledata">2.657 (3)</td>
  4655. <td width="15%" class="tabledata">171</td>
  4656. </tr>
  4657. <tr>
  4658. <td width="40%" class="tabledata">O5-H5···O13</td>
  4659. <td width="15%" class="tabledata">0.82</td>
  4660. <td width="15%" class="tabledata">1.82</td>
  4661. <td width="15%" class="tabledata">2.633 (3)</td>
  4662. <td width="15%" class="tabledata">172</td>
  4663. </tr>
  4664. <tr>
  4665. <td width="40%" class="tabledata">O9-H9A···O15</td>
  4666. <td width="15%" class="tabledata">0.82</td>
  4667. <td width="15%" class="tabledata">1.81</td>
  4668. <td width="15%" class="tabledata">2.627 (3)</td>
  4669. <td width="15%" class="tabledata">174</td>
  4670. </tr>
  4671. <tr>
  4672. <td width="40%" class="tabledata">
  4673. O13-H13A···O3<sup>v</sup></td>
  4674. <td width="15%" class="tabledata">0.89 (3)</td>
  4675. <td width="15%" class="tabledata">1.91 (3)</td>
  4676. <td width="15%" class="tabledata">2.789 (3)</td>
  4677. <td width="15%" class="tabledata">172 (3)</td>
  4678. </tr>
  4679. <tr>
  4680. <td width="40%" class="tabledata">O13-H13B···O2</td>
  4681. <td width="15%" class="tabledata">0.86 (3)</td>
  4682. <td width="15%" class="tabledata">2.02 (3)</td>
  4683. <td width="15%" class="tabledata">2.834 (3)</td>
  4684. <td width="15%" class="tabledata">158 (3)</td>
  4685. </tr>
  4686. <tr>
  4687. <td width="40%" class="tabledata">
  4688. O14-H14A···O10<sup>vi</sup></td>
  4689. <td width="15%" class="tabledata">0.93 (4)</td>
  4690. <td width="15%" class="tabledata">1.88 (4)</td>
  4691. <td width="15%" class="tabledata">2.752 (3)</td>
  4692. <td width="15%" class="tabledata">156 (4)</td>
  4693. </tr>
  4694. <tr>
  4695. <td width="40%" class="tabledata">
  4696. O14-H14B···O11<sup>vii</sup></td>
  4697. <td width="15%" class="tabledata">0.86 (3)</td>
  4698. <td width="15%" class="tabledata">2.02 (3)</td>
  4699. <td width="15%" class="tabledata">2.856 (3)</td>
  4700. <td width="15%" class="tabledata">164 (3)</td>
  4701. </tr>
  4702. <tr>
  4703. <td width="40%" class="tabledata">O15-H15A···O6</td>
  4704. <td width="15%" class="tabledata">1.03 (4)</td>
  4705. <td width="15%" class="tabledata">1.78 (4)</td>
  4706. <td width="15%" class="tabledata">2.747 (3)</td>
  4707. <td width="15%" class="tabledata">155 (3)</td>
  4708. </tr>
  4709. <tr>
  4710. <td width="40%" class="tabledata">
  4711. O15-H15B···O7<sup>viii</sup></td>
  4712. <td width="15%" class="tabledata">0.88 (3)</td>
  4713. <td width="15%" class="tabledata">1.93 (3)</td>
  4714. <td width="15%" class="tabledata">2.809 (3)</td>
  4715. <td width="15%" class="tabledata">173 (3)</td>
  4716. </tr>
  4717. </table>
  4718. <table style="table-layout:fixed" width="100%" class="noborder">
  4719. <tr>
  4720. <td class="tabledata">Symmetry codes: (i) ?<i>x</i>+1,
  4721. ?<i>y</i>+1, ?<i>z</i>+1; (ii) <i>x</i>,
  4722. ?<i>y</i>+1/2, <i>z</i>?1/2; (iii) ?<i>x</i>+1,
  4723. <i>y</i>?1/2, ?<i>z</i>+1/2; (iv) <i>x</i>,
  4724. ?<i>y</i>+1/2, <i>z</i>+1/2; (v) <i>x</i>+1, <i>y</i>,
  4725. <i>z</i>; (vi) ?<i>x</i>+1, <i>y</i>+1/2,
  4726. ?<i>z</i>+1/2; (vii) ?<i>x</i>, <i>y</i>+1/2,
  4727. ?<i>z</i>+1/2; (viii) <i>x</i>?1, <i>y</i>,
  4728. <i>z</i>.</td>
  4729. </tr>
  4730. </table>
  4731. </div>
  4732. <!-- endtablewraphbondsshortdiv -->
  4733. </div>
  4734. <!-- enddatablockdiv --><a id="extratables" name="extratables"/>
  4735. <div class="acknowledgements"><a id="acknowledgements" name="acknowledgements"/>
  4736. <div class="heading2">Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  4737. </div>
  4738. <!-- endheading2div -->
  4739. <p>We thank the Department of Science and Technology, India, for
  4740. use of the CCD facility set up under the IRHPA-DST program at
  4741. IISc.</p>
  4742. </div>
  4743. <!-- endacknowledgementsdiv -->
  4744. <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./bi2319bdy.html#References">references</a></div>
  4745. <!-- endreferencesdiv -->
  4746. <div class="publreferences"><a id="publreferences" name="publreferences"/>
  4747. <div class="heading2">References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  4748. </div>
  4749. <!-- endheading2div -->
  4750. <p>Biginelli, P. (1891). <i>Ber. Dtsch Chem. Ges.</i> <b>24</b>,
  4751. 2962-2965.<br/>
  4752. <br/>
  4753. Bruker (2004). <i>SMART</i> and <i>SAINT</i>. Bruker AXS Inc.,
  4754. Madison, Wisconsin, USA.<br/>
  4755. <br/>
  4756. Farrugia, L. J. (1999). <i>J. Appl. Cryst.</i> <b>32</b>,
  4757. 837-838.<br/>
  4758. <br/>
  4759. Kappe, C. O. (2000). <i>Eur. J. Med. Chem.</i> <b>35</b>,
  4760. 1043-1052.<br/>
  4761. <br/>
  4762. List, B. (2006). <i>Chem. Commun.</i> <b>8</b>, 819-824.<br/>
  4763. <br/>
  4764. Mabry, J. &amp; Ganem, B. (2006). <i>Tetrahedron Lett.</i>
  4765. <b>47</b>, 55-56.<br/>
  4766. <br/>
  4767. Sheldrick, G. M. (1996). <i>SADABS</i>. University of
  4768. Göttingen, Germany.<br/>
  4769. <br/>
  4770. Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>,
  4771. 112-122.<br/>
  4772. <br/>
  4773. Spek, A. L. (2003). <i>J. Appl. Cryst.</i> <b>36</b>, 7-13.<br/>
  4774. <br/>
  4775. Watkin, D. J., Pearce, L. &amp; Prout, C. K. (1993).
  4776. <i>CAMERON</i>. Chemical Crystallography Laboratory, University of
  4777. Oxford, England.<br/>
  4778. <br/>
  4779. </p>
  4780. </div>
  4781. <!-- endpublreferencesdiv -->
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  4827. </body>
  4828. </html>