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  34. <h1 class="suptitle">supplementary materials</h1>
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  36. <br/>
    37. 

  37. <div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./at2668.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2668sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2668sup1&amp;Qmime=cif">
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  38. <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./at2668Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./at2668sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./at2668checkcif.html"><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=pyrazole%20or%20nitrato%20or%20cadmium&amp;from=at2668">
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  39. <img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0"/></a> <a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0"/></a></div>
    40. 

  40. 

  41. <p class="scheme"><img src="./at2668contents.gif" alt="at2668 scheme"/></p>
    42. 

  42. 

  43. <div class="bibline">
    44. 

  44. <p><i>Acta Cryst.</i> (2008). E<b>64</b>,
    45. 

  45. m1532    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S160053680803626X">doi:10.1107/S160053680803626X</a>
    46. 

  46. ]</p>
    47. 

  47. </div>
    48. 

  48. 

  49. <h3>Tetrakis(3,5-dimethyl-1<span class="it"><i>H</i></span>-pyrazole-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>N</i></span><span class="sup"><sup>2</sup></span>)(nitrato-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="sup"><sup>2</sup></span><span class="it"><i>O</i></span>,<span class="it"><i>O</i></span>')cadmium(II) nitrate</h3>
    50. 

    51. 

  51. <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wang,%20S.-Q.">
    52. 

  52. S.-Q. Wang</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Jian,%20F.-F.">
    53. 

  53. F.-F. Jian</a></h3>
    54. 

  54. 

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

  56. 

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

  58. </div>
    59. 

  59. 

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

  61. <p>The title compound, [Cd(NO<span class="inf"><sub>3</sub></span>)(C<span class="inf"><sub>5</sub></span>H<span class="inf"><sub>8</sub></span>N<span class="inf"><sub>2</sub></span>)<span class="inf"><sub>4</sub></span>]NO<span class="inf"><sub>3</sub></span>, was prepared by reaction of
    62. 

  62. cadmium nitrate and 3,5-dimethylpyrazole in ethanol solution. The
    63. 

  63. Cd atom adopts a distorted <span class="it"><i>cis</i></span>-CdO<span class="inf"><sub>2</sub></span>N<span class="inf"><sub>4</sub></span> octahedral geometry involving four
    64. 

  64. dimethylpyrazole molecules and one bidentate nitrate anion. The
    65. 

  65. molecular structure and packing are stabilized by N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O and C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O
    66. 

  66. inter- and intramolecular hydrogen-bonding interactions.</p>
    67. 

  67. </div>
    68. 

  68. 

  69. <!-- endabstractdiv -->
    70. 

  70. <div class="contentslist">
    71. 

  71. <ul>
    72. 

  72. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    73. 

  73. 

  74. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    75. 

  75. 

  76. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    77. 

  77. 

  78. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    79. 

  79. 

  80. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    81. 

  81. 

  82. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    83. 

  83. 

  84. <li><a title="(I)" href="#chemicalname1">Tetrakis(3,5-dimethyl-1H-pyrazole-<span style="font-family:Times">?</span>N<sup>2</sup>)(nitrato-<span style="font-family:Times">?</span><sup>2</sup>O,O')cadmium(II)
    85. 

  85. nitrate</a> 
    86. 

  86. 

  87. <ul>
    88. 

  88. <li><a title="Crystal data" href="#crystaldata1">Crystal
    89. 

  89. data</a></li>
    90. 

  90. 

  91. <li><a title="Data collection" href="#datacollection1">Data
    92. 

  92. collection</a></li>
    93. 

  93. 

  94. <li><a title="Refinement data" href="#refinementdata1">Refinement
    95. 

  95. data</a></li>
    96. 

  96. 

  97. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    98. 

  98. 

  99. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
    100. 

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

  101. 

  102. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    103. 

  103. 

  104. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    105. 

  105. 

  106. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    107. 

  107. 

  108. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    109. 

  109. </ul>
    110. 

  110. </li>
    111. 

  111. 

  112. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    113. 

  113. </ul>
    114. 

  114. </div>
    115. 

  115. 

  116. <!-- endcontentslistdiv -->
    117. 

  117. <div class="comment"><a id="comment" name="comment"/> 
    118. 

  118. 

  119. <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    120. 

  120. </div>
    121. 

  121. 

  122. <!-- endheading2div -->
    123. 

  123. <p>It is also known that most of the Cd(II) in biological systems
    124. 

  124. is not in the form of free Cd(II) ions, but is coordinated by the
    125. 

  125. abundance of biological ligands (Dressing <i>et al.</i>, 1982).
    126. 

  126. Therefore the coordination chemistry of Cd(II) with ligands is of
    127. 

  127. great interest. In this paper, we reported the synthesis and the
    128. 

  128. crystal structure of tri(3,5-dimenthyl pyrazolyl)cadmium(II)
    129. 

  129. nitrate (I).</p>
    130. 

  130. 

  131. <p>In the molecule of (I) (Fig. 1), each Cd atoms is coordinated by
    132. 

  132. four nitrogen atoms from four 3,5-dimethyl pyrazoles respectively
    133. 

  133. and two oxygen atoms from nitrate anion. All the bond length and
    134. 

  134. angle are in the normal range. Another nitrate anion exists in the
    135. 

  135. crystal lattice.</p>
    136. 

  136. 

  137. <p>The molecular structure and packing are stabilized by the
    138. 

  138. N-H···O and C-H···O inter and
    139. 

  139. intraintermolecular hydrogen-bonding intercations.</p>
    140. 

  140. </div>
    141. 

  141. 

  142. <!-- endcommentdiv -->
    143. 

  143. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
    144. 

  144. 

  145. <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    146. 

  146. </div>
    147. 

  147. 

  148. <!-- endheading2div -->
    149. 

  149. <p>For background on the coordination chemistry</p>
    150. 

  150. 

  151. <p>of Cd(II) in biological systems, see: Dressing <i>et al.</i>
    152. 

  152. (1982). For related literature, see: Addison <i>et al.</i>
    153. 

  153. (1984).</p>
    154. 

  154. </div>
    155. 

  155. 

  156. <!-- endrelatedliteraturediv -->
    157. 

  157. <div class="experimental"><a id="experimental" name="experimental"/> 
    158. 

  158. 

  159. <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    160. 

  160. </div>
    161. 

  161. 

  162. <!-- endheading2div -->
    163. 

  163. <p>Solid 3,5-dimethyl pyrazole 0.96 g (0.01 mol) and cadmium
    164. 

  164. nitrate 0.77 g (0.0025 mol) were added in 50 ml anhydrous alcohol
    165. 

  165. under stirring. The mixture was refluxed for 3.5 h. The colourless
    166. 

  166. solution was filtered and the filtrate was left to stand
    167. 

  167. undisturbed. Upon slow evaporation at room temperature, a
    168. 

  168. colourless crystalline solid appeared three days later and was
    169. 

  169. separated by filtration.</p>
    170. 

  170. </div>
    171. 

  171. 

  172. <!-- endexperimentaldiv -->
    173. 

  173. <div class="refinement"><a id="refinement" name="refinement"/> 
    174. 

  174. 

  175. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    176. 

  176. </div>
    177. 

  177. 

  178. <!-- endheading2div -->
    179. 

  179. <p>H atoms were positioned geometrically and allowed to ride on
    180. 

  180. their parent atoms, with C-H distances of 0.93 and 0.96 Å, and
    181. 

  181. with <i>U</i><sub>iso</sub>(H) = 1.2 or 1.5<i>U</i><sub>eq</sub> of
    182. 

  182. the parent atoms.</p>
    183. 

  183. </div>
    184. 

  184. 

  185. <!-- endrefinementdiv -->
    186. 

  186. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
    187. 

  187. 

  188. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    189. 

  189. </div>
    190. 

  190. 

  191. <!-- endheading2div -->
    192. 

  192. <p>Data collection: <i>SMART</i> (Bruker, 1997); cell refinement:
    193. 

  193. <i>SAINT</i> (Bruker, 1997); data reduction: <i>SAINT</i> (Bruker,
    194. 

  194. 1997); program(s) used to solve structure: <i>SHELXS97</i>
    195. 

  195. (Sheldrick, 2008); program(s) used to refine structure:
    196. 

  196. <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics:
    197. 

  197. <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
    198. 

  198. for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
    199. 

  199. </div>
    200. 

  200. 

  201. <!-- endcomputingdetailsdiv -->
    202. 

  202. <div class="schemes"><a href="./at2668scheme1.gif"/></div>
    203. 

  203. 

  204. <!-- endschemesdiv -->
    205. 

  205. <div class="figures"><a id="figures" name="figures"/> 
    206. 

  206. 

  207. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    208. 

  208. </div>
    209. 

  209. 

  210. <!-- endheading2div -->
    211. 

  211. <table style="table-layout:fixed" width="100%" class="nodecs">
    212. 

  212. <colgroup span="2">
    213. 

  213. <col width="110"/>
    214. 

  214. <col/></colgroup>
    215. 

  215. 

  216. <tr>
    217. 

  217. <td class="nodecs" align="center" width="110"><a href="./at2668fig1.html"><img width="100" src="./at2668fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    218. 

  218. <td class="nodecs" valign="middle">Fig. 1. The molecular structure
    219. 

  219. and atom-labeling scheme for (I), with displacement ellipsoids
    220. 

  220. drawn at the 30% probability level. </td>
    221. 

  221. </tr>
    222. 

  222. </table>
    223. 

  223. </div>
    224. 

  224. 

  225. <!-- endfiguresdiv -->
    226. 

  226. <div class="datablock1">
    227. 

  227. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Tetrakis(3,5-dimethyl-1H-pyrazole-<span style="font-family:Times">?</span>N<sup>2</sup>)(nitrato-<span style="font-family:Times">?</span><sup>2</sup>O,O')cadmium(II)
    228. 

  228. nitrate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    229. 

  229. </div>
    230. 

  230. 

  231. <!-- endheading2div -->
    232. 

  232. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    233. 

  233. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    234. 

  234. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    235. 

  235. <colgroup span="2">
    236. 

  236. <col width="50%"/>
    237. 

  237. <col width="50%"/></colgroup>
    238. 

  238. 

  239. <tr>
    240. 

  240. <td width="50%" class="tabledata">
    241. 

  241. [Cd(NO<sub>3</sub>)(C<sub>5</sub>H<sub>8</sub>N<sub>2</sub>)<sub>4</sub>]N<sub>
    242. 

  242. 1</sub>O<sub>3</sub></td>
    243. 

  243. <td width="50%" class="tabledata"><i>Z</i> = 2</td>
    244. 

  244. </tr>
    245. 

  245. 

  246. <tr>
    247. 

  247. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    248. 

  248. 620.97</td>
    249. 

  249. <td width="50%" class="tabledata"><i>F</i><sub>000</sub> = 636</td>
    250. 

  250. </tr>
    251. 

  251. 

  252. <tr>
    253. 

  253. <td width="50%" class="tabledata">Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td>
    254. 

  254. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.509 Mg
    255. 

  255. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    256. 

  256. </tr>
    257. 

  257. 

  258. <tr>
    259. 

  259. <td width="50%" class="tabledata">Hall symbol: -P 1</td>
    260. 

  260. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
    261. 

  261. <span style="font-family:Times">?</span> = 0.71073 Å</td>
    262. 

  262. </tr>
    263. 

  263. 

  264. <tr>
    265. 

  265. <td width="50%" class="tabledata"><i>a</i> = 9.1790 (18)
    266. 

  266. Å</td>
    267. 

  267. <td width="50%" class="tabledata">Cell parameters from 6067
    268. 

  268. reflections</td>
    269. 

  269. </tr>
    270. 

  270. 

  271. <tr>
    272. 

  272. <td width="50%" class="tabledata"><i>b</i> = 11.353 (2) Å</td>
    273. 

  273. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2.3-28.2º</td>
    274. 

  274. </tr>
    275. 

  275. 

  276. <tr>
    277. 

  277. <td width="50%" class="tabledata"><i>c</i> = 13.669 (3) Å</td>
    278. 

  278. <td width="50%" class="tabledata">µ = 0.85 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    279. 

  279. </tr>
    280. 

  280. 

  281. <tr>
    282. 

  282. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 94.79 (3)º</td>
    283. 

  283. <td width="50%" class="tabledata"><i>T</i> = 293 (2) K</td>
    284. 

  284. </tr>
    285. 

  285. 

  286. <tr>
    287. 

  287. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 105.61 (3)º</td>
    288. 

  288. <td width="50%" class="tabledata">Block, colourless</td>
    289. 

  289. </tr>
    290. 

  290. 

  291. <tr>
    292. 

  292. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 90.68 (3)º</td>
    293. 

  293. <td width="50%" class="tabledata">0.25 × 0.20 × 0.18
    294. 

  294. mm</td>
    295. 

  295. </tr>
    296. 

  296. 

  297. <tr>
    298. 

  298. <td width="50%" class="tabledata"><i>V</i> = 1366.2 (5)
    299. 

  299. Å<sup>3</sup></td>
    300. 

  300. <td width="50%" class="tabledata"/>
    301. 

  301. </tr>
    302. 

  302. </table>
    303. 

  303. 

  304. <!-- endtabledatatable -->
    305. 

  305. </div>
    306. 

  306. 

  307. <!-- endtablewrapcrystaldatalongdiv -->
    308. 

  308. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    309. 

  309. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    310. 

  310. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    311. 

  311. <colgroup span="2">
    312. 

  312. <col width="50%"/>
    313. 

  313. <col width="50%"/></colgroup>
    314. 

  314. 

  315. <tr>
    316. 

  316. <td width="50%" class="tabledata">Bruker SMART CCD
    317. 

  317. area-detector<br/>
    318. 

  318. diffractometer</td>
    319. 

  319. <td width="50%" class="tabledata">4677 reflections with <i>I</i>
    320. 

  320. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    321. 

  321. </tr>
    322. 

  322. 

  323. <tr>
    324. 

  324. <td width="50%" class="tabledata">Radiation source: fine-focus
    325. 

  325. sealed tube</td>
    326. 

  326. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    327. 

  327. 0.016</td>
    328. 

  328. </tr>
    329. 

  329. 

  330. <tr>
    331. 

  331. <td width="50%" class="tabledata">Monochromator: graphite</td>
    332. 

  332. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
    333. 

  333. 25.5º</td>
    334. 

  334. </tr>
    335. 

  335. 

  336. <tr>
    337. 

  337. <td width="50%" class="tabledata"><i>T</i> = 273(2) K</td>
    338. 

  338. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
    339. 

  339. 2.3º</td>
    340. 

  340. </tr>
    341. 

  341. 

  342. <tr>
    343. 

  343. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
    344. 

  344. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>10?11</td>
    345. 

  345. </tr>
    346. 

  346. 

  347. <tr>
    348. 

  348. <td width="50%" class="tabledata">Absorption correction: none</td>
    349. 

  349. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>13?13</td>
    350. 

  350. </tr>
    351. 

  351. 

  352. <tr>
    353. 

  353. <td width="50%" class="tabledata">7482 measured reflections</td>
    354. 

  354. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>16?11</td>
    355. 

  355. </tr>
    356. 

  356. 

  357. <tr>
    358. 

  358. <td width="50%" class="tabledata">5035 independent reflections</td>
    359. 

  359. <td width="50%" class="tabledata"/>
    360. 

  360. </tr>
    361. 

  361. </table>
    362. 

  362. 

  363. <!-- endtabledatatable -->
    364. 

  364. </div>
    365. 

  365. 

  366. <!-- endtablewrapdatacollectionlongdiv -->
    367. 

  367. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    368. 

  368. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    369. 

  369. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    370. 

  370. <colgroup span="2">
    371. 

  371. <col width="50%"/>
    372. 

  372. <col width="50%"/></colgroup>
    373. 

  373. 

  374. <tr>
    375. 

  375. <td width="50%" class="tabledata">Refinement on
    376. 

  376. <i>F</i><sup>2</sup></td>
    377. 

  377. <td width="50%" class="tabledata">Secondary atom site location:
    378. 

  378. difference Fourier map</td>
    379. 

  379. </tr>
    380. 

  380. 

  381. <tr>
    382. 

  382. <td width="50%" class="tabledata">Least-squares matrix: full</td>
    383. 

  383. <td width="50%" class="tabledata">Hydrogen site location: inferred
    384. 

  384. from neighbouring sites</td>
    385. 

  385. </tr>
    386. 

  386. 

  387. <tr>
    388. 

  388. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    389. 

  389. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    390. 

  390. 0.047</td>
    391. 

  391. <td width="50%" class="tabledata">H-atom parameters
    392. 

  392. constrained</td>
    393. 

  393. </tr>
    394. 

  394. 

  395. <tr>
    396. 

  396. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    397. 

  397. 0.137</td>
    398. 

  398. <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>
    399. 

  399. 2</sup>) + (0.0885<i>P</i>)<sup>2</sup> + 1.8569<i>P</i>]<br/>
    400. 

  400. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
    401. 

  401. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
    402. 

  402. </tr>
    403. 

  403. 

  404. <tr>
    405. 

  405. <td width="50%" class="tabledata"><i>S</i> = 1.06</td>
    406. 

  406. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
    407. 

  407. 0.001</td>
    408. 

  408. </tr>
    409. 

  409. 

  410. <tr>
    411. 

  411. <td width="50%" class="tabledata">5035 reflections</td>
    412. 

  412. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.66 e
    413. 

  413. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    414. 

  414. </tr>
    415. 

  415. 

  416. <tr>
    417. 

  417. <td width="50%" class="tabledata">319 parameters</td>
    418. 

  418. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.87 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    419. 

  419. </tr>
    420. 

  420. 

  421. <tr>
    422. 

  422. <td width="50%" class="tabledata">1 restraint</td>
    423. 

  423. <td width="50%" class="tabledata">Extinction correction: none</td>
    424. 

  424. </tr>
    425. 

  425. 

  426. <tr>
    427. 

  427. <td width="50%" class="tabledata">Primary atom site location:
    428. 

  428. structure-invariant direct methods</td>
    429. 

  429. <td width="50%" class="tabledata"/>
    430. 

  430. </tr>
    431. 

  431. </table>
    432. 

  432. 

  433. <!-- endtabledatatable -->
    434. 

  434. </div>
    435. 

  435. 

  436. <!-- endtablewraprefinementdatalongdiv -->
    437. 

  437. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    438. 

  438. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    439. 

  439. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    440. 

  440. <colgroup span="2">
    441. 

  441. <col width="50%"/>
    442. 

  442. <col width="50%"/></colgroup>
    443. 

  443. 

  444. <tr>
    445. 

  445. <td width="50%" class="tabledata">
    446. 

  446. [Cd(NO<sub>3</sub>)(C<sub>5</sub>H<sub>8</sub>N<sub>2</sub>)<sub>4</sub>]N<sub>
    447. 

  447. 1</sub>O<sub>3</sub></td>
    448. 

  448. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 90.68 (3)º</td>
    449. 

  449. </tr>
    450. 

  450. 

  451. <tr>
    452. 

  452. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    453. 

  453. 620.97</td>
    454. 

  454. <td width="50%" class="tabledata"><i>V</i> = 1366.2 (5)
    455. 

  455. Å<sup>3</sup></td>
    456. 

  456. </tr>
    457. 

  457. 

  458. <tr>
    459. 

  459. <td width="50%" class="tabledata">Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td>
    460. 

  460. <td width="50%" class="tabledata"><i>Z</i> = 2</td>
    461. 

  461. </tr>
    462. 

  462. 

  463. <tr>
    464. 

  464. <td width="50%" class="tabledata"><i>a</i> = 9.1790 (18)
    465. 

  465. Å</td>
    466. 

  466. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
    467. 

  467. </tr>
    468. 

  468. 

  469. <tr>
    470. 

  470. <td width="50%" class="tabledata"><i>b</i> = 11.353 (2) Å</td>
    471. 

  471. <td width="50%" class="tabledata">µ = 0.85 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    472. 

  472. </tr>
    473. 

  473. 

  474. <tr>
    475. 

  475. <td width="50%" class="tabledata"><i>c</i> = 13.669 (3) Å</td>
    476. 

  476. <td width="50%" class="tabledata"><i>T</i> = 293 (2) K</td>
    477. 

  477. </tr>
    478. 

  478. 

  479. <tr>
    480. 

  480. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 94.79 (3)º</td>
    481. 

  481. <td width="50%" class="tabledata">0.25 × 0.20 × 0.18
    482. 

  482. mm</td>
    483. 

  483. </tr>
    484. 

  484. 

  485. <tr>
    486. 

  486. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 105.61 (3)º</td>
    487. 

  487. <td width="50%" class="tabledata"/>
    488. 

  488. </tr>
    489. 

  489. </table>
    490. 

  490. 

  491. <!-- endtabledatatable -->
    492. 

  492. </div>
    493. 

  493. 

  494. <!-- endtablewrapcrystaldatashortdiv -->
    495. 

  495. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    496. 

  496. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    497. 

  497. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    498. 

  498. <colgroup span="2">
    499. 

  499. <col width="50%"/>
    500. 

  500. <col width="50%"/></colgroup>
    501. 

  501. 

  502. <tr>
    503. 

  503. <td width="50%" class="tabledata">Bruker SMART CCD
    504. 

  504. area-detector<br/>
    505. 

  505. diffractometer</td>
    506. 

  506. <td width="50%" class="tabledata">5035 independent reflections</td>
    507. 

  507. </tr>
    508. 

  508. 

  509. <tr>
    510. 

  510. <td width="50%" class="tabledata">Absorption correction: none</td>
    511. 

  511. <td width="50%" class="tabledata">4677 reflections with <i>I</i>
    512. 

  512. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    513. 

  513. </tr>
    514. 

  514. 

  515. <tr>
    516. 

  516. <td width="50%" class="tabledata">7482 measured reflections</td>
    517. 

  517. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    518. 

  518. 0.016</td>
    519. 

  519. </tr>
    520. 

  520. </table>
    521. 

  521. 

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

  523. </div>
    524. 

  524. 

  525. <!-- endtablewrapdatacollectionshortdiv -->
    526. 

  526. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    527. 

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

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

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

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

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

  532. 

  533. <tr>
    534. 

  534. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    535. 

  535. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    536. 

  536. 0.047</td>
    537. 

  537. <td width="50%" class="tabledata">1 restraint</td>
    538. 

  538. </tr>
    539. 

  539. 

  540. <tr>
    541. 

  541. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    542. 

  542. 0.137</td>
    543. 

  543. <td width="50%" class="tabledata">H-atom parameters
    544. 

  544. constrained</td>
    545. 

  545. </tr>
    546. 

  546. 

  547. <tr>
    548. 

  548. <td width="50%" class="tabledata"><i>S</i> = 1.06</td>
    549. 

  549. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.66 e
    550. 

  550. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    551. 

  551. </tr>
    552. 

  552. 

  553. <tr>
    554. 

  554. <td width="50%" class="tabledata">5035 reflections</td>
    555. 

  555. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.87 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    556. 

  556. </tr>
    557. 

  557. 

  558. <tr>
    559. 

  559. <td width="50%" class="tabledata">319 parameters</td>
    560. 

  560. <td width="50%" class="tabledata"/>
    561. 

  561. </tr>
    562. 

  562. </table>
    563. 

  563. 

  564. <!-- endtabledatatable -->
    565. 

  565. </div>
    566. 

  566. 

  567. <!-- endtablewraprefinementdatashortdiv -->
    568. 

  568. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    569. 

  569. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    570. 

  570. <table style="table-layout:fixed" width="100%" class="tabledata">
    571. 

  571. <tr>
    572. 

  572. <td class="tabledata">
    573. 

  573. <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
    574. 

  574. dihedral angle between two l.s. planes) are estimated using the
    575. 

  575. full covariance matrix. The cell e.s.d.'s are taken into
    576. 

  576. account individually in the estimation of e.s.d.'s in
    577. 

  577. distances, angles and torsion angles; correlations between
    578. 

  578. e.s.d.'s in cell parameters are only used when they are defined
    579. 

  579. by crystal symmetry. An approximate (isotropic) treatment of cell
    580. 

  580. e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    581. 

  581. planes.</p>
    582. 

  582. </td>
    583. 

  583. </tr>
    584. 

  584. 

  585. <tr>
    586. 

  586. <td class="tabledata">
    587. 

  587. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
    588. 

  588. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
    589. 

  589. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
    590. 

  590. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
    591. 

  591. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
    592. 

  592. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
    593. 

  593. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
    594. 

  594. not relevant to the choice of reflections for refinement.
    595. 

  595. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
    596. 

  596. about twice as large as those based on <i>F</i>, and <i>R</i>-
    597. 

  597. factors based on ALL data will be even larger.</p>
    598. 

  598. </td>
    599. 

  599. </tr>
    600. 

  600. </table>
    601. 

  601. </div>
    602. 

  602. 

  603. <!-- endspecialdetailsdiv -->
    604. 

  604. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    605. 

  605. equivalent isotropic displacement parameters
    606. 

  606. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    607. 

  607. <!-- endtoplinkspan -->
    608. 

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

  609. <tr>
    610. 

  610. <td class="tabledata"/>
    611. 

  611. <td class="tabledata"><i>x</i></td>
    612. 

  612. <td class="tabledata"><i>y</i></td>
    613. 

  613. <td class="tabledata"><i>z</i></td>
    614. 

  614. <td class="tabledata">
    615. 

  615. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    616. 

  616. <td class="tabledata"/>
    617. 

  617. </tr>
    618. 

  618. 

  619. <tr>
    620. 

  620. <td class="tabledata">Cd1</td>
    621. 

  621. <td class="tabledata">0.13316 (3)</td>
    622. 

  622. <td class="tabledata">0.80806 (2)</td>
    623. 

  623. <td class="tabledata">0.33031 (2)</td>
    624. 

  624. <td class="tabledata">0.03976 (14)</td>
    625. 

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

  626. </tr>
    627. 

  627. 

  628. <tr>
    629. 

  629. <td class="tabledata">O4</td>
    630. 

  630. <td class="tabledata">0.3597 (4)</td>
    631. 

  631. <td class="tabledata">0.8966 (3)</td>
    632. 

  632. <td class="tabledata">0.4877 (3)</td>
    633. 

  633. <td class="tabledata">0.0559 (6)</td>
    634. 

  634. <td class="tabledata"/>
    635. 

  635. </tr>
    636. 

  636. 

  637. <tr>
    638. 

  638. <td class="tabledata">O5</td>
    639. 

  639. <td class="tabledata">0.1497 (4)</td>
    640. 

  640. <td class="tabledata">0.9850 (3)</td>
    641. 

  641. <td class="tabledata">0.4459 (3)</td>
    642. 

  642. <td class="tabledata">0.0538 (6)</td>
    643. 

  643. <td class="tabledata"/>
    644. 

  644. </tr>
    645. 

  645. 

  646. <tr>
    647. 

  647. <td class="tabledata">O6</td>
    648. 

  648. <td class="tabledata">0.3174 (5)</td>
    649. 

  649. <td class="tabledata">1.0465 (4)</td>
    650. 

  650. <td class="tabledata">0.5840 (3)</td>
    651. 

  651. <td class="tabledata">0.0679 (9)</td>
    652. 

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

  653. </tr>
    654. 

  654. 

  655. <tr>
    656. 

  656. <td class="tabledata">N2</td>
    657. 

  657. <td class="tabledata">0.2219 (5)</td>
    658. 

  658. <td class="tabledata">0.6381 (3)</td>
    659. 

  659. <td class="tabledata">0.2677 (3)</td>
    660. 

  660. <td class="tabledata">0.0492 (7)</td>
    661. 

  661. <td class="tabledata"/>
    662. 

  662. </tr>
    663. 

  663. 

  664. <tr>
    665. 

  665. <td class="tabledata">N3</td>
    666. 

  666. <td class="tabledata">0.1348 (5)</td>
    667. 

  667. <td class="tabledata">0.5493 (4)</td>
    668. 

  668. <td class="tabledata">0.2059 (4)</td>
    669. 

  669. <td class="tabledata">0.0600 (9)</td>
    670. 

  670. <td class="tabledata"/>
    671. 

  671. </tr>
    672. 

  672. 

  673. <tr>
    674. 

  674. <td class="tabledata">H4A</td>
    675. 

  675. <td class="tabledata">0.0377</td>
    676. 

  676. <td class="tabledata">0.5444</td>
    677. 

  677. <td class="tabledata">0.1918</td>
    678. 

  678. <td class="tabledata">0.072*</td>
    679. 

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

  680. </tr>
    681. 

  681. 

  682. <tr>
    683. 

  683. <td class="tabledata">N4</td>
    684. 

  684. <td class="tabledata"><span style="font-family:Times">?</span>0.2135 (4)</td>
    685. 

  685. <td class="tabledata">0.7666 (4)</td>
    686. 

  686. <td class="tabledata">0.1863 (3)</td>
    687. 

  687. <td class="tabledata">0.0497 (7)</td>
    688. 

  688. <td class="tabledata"/>
    689. 

  689. </tr>
    690. 

  690. 

  691. <tr>
    692. 

  692. <td class="tabledata">H5A</td>
    693. 

  693. <td class="tabledata"><span style="font-family:Times">?</span>0.2040</td>
    694. 

  694. <td class="tabledata">0.6919</td>
    695. 

  695. <td class="tabledata">0.1909</td>
    696. 

  696. <td class="tabledata">0.060*</td>
    697. 

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

  698. </tr>
    699. 

  699. 

  700. <tr>
    701. 

  701. <td class="tabledata">N5</td>
    702. 

  702. <td class="tabledata"><span style="font-family:Times">?</span>0.1073 (4)</td>
    703. 

  703. <td class="tabledata">0.8506 (3)</td>
    704. 

  704. <td class="tabledata">0.2393 (3)</td>
    705. 

  705. <td class="tabledata">0.0451 (6)</td>
    706. 

  706. <td class="tabledata"/>
    707. 

  707. </tr>
    708. 

  708. 

  709. <tr>
    710. 

  710. <td class="tabledata">N6</td>
    711. 

  711. <td class="tabledata"><span style="font-family:Times">?</span>0.0798 (5)</td>
    712. 

  712. <td class="tabledata">0.7578 (3)</td>
    713. 

  713. <td class="tabledata">0.4743 (3)</td>
    714. 

  714. <td class="tabledata">0.0491 (7)</td>
    715. 

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

  716. </tr>
    717. 

  717. 

  718. <tr>
    719. 

  719. <td class="tabledata">H7A</td>
    720. 

  720. <td class="tabledata"><span style="font-family:Times">?</span>0.1426</td>
    721. 

  721. <td class="tabledata">0.8045</td>
    722. 

  722. <td class="tabledata">0.4397</td>
    723. 

  723. <td class="tabledata">0.059*</td>
    724. 

  724. <td class="tabledata"/>
    725. 

  725. </tr>
    726. 

  726. 

  727. <tr>
    728. 

  728. <td class="tabledata">N7</td>
    729. 

  729. <td class="tabledata">0.0527 (5)</td>
    730. 

  730. <td class="tabledata">0.7270 (3)</td>
    731. 

  731. <td class="tabledata">0.4544 (3)</td>
    732. 

  732. <td class="tabledata">0.0495 (6)</td>
    733. 

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

  734. </tr>
    735. 

  735. 

  736. <tr>
    737. 

  737. <td class="tabledata">N8</td>
    738. 

  738. <td class="tabledata">0.2600 (4)</td>
    739. 

  739. <td class="tabledata">0.9168 (3)</td>
    740. 

  740. <td class="tabledata">0.2410 (3)</td>
    741. 

  741. <td class="tabledata">0.0461 (6)</td>
    742. 

  742. <td class="tabledata"/>
    743. 

  743. </tr>
    744. 

  744. 

  745. <tr>
    746. 

  746. <td class="tabledata">N9</td>
    747. 

  747. <td class="tabledata">0.3644 (4)</td>
    748. 

  748. <td class="tabledata">1.0038 (3)</td>
    749. 

  749. <td class="tabledata">0.2868 (3)</td>
    750. 

  750. <td class="tabledata">0.0448 (7)</td>
    751. 

  751. <td class="tabledata"/>
    752. 

  752. </tr>
    753. 

  753. 

  754. <tr>
    755. 

  755. <td class="tabledata">H10A</td>
    756. 

  756. <td class="tabledata">0.4081</td>
    757. 

  757. <td class="tabledata">1.0120</td>
    758. 

  758. <td class="tabledata">0.3512</td>
    759. 

  759. <td class="tabledata">0.054*</td>
    760. 

  760. <td class="tabledata"/>
    761. 

  761. </tr>
    762. 

  762. 

  763. <tr>
    764. 

  764. <td class="tabledata">N10</td>
    765. 

  765. <td class="tabledata">0.2779 (4)</td>
    766. 

  766. <td class="tabledata">0.9758 (3)</td>
    767. 

  767. <td class="tabledata">0.5082 (3)</td>
    768. 

  768. <td class="tabledata">0.0464 (7)</td>
    769. 

  769. <td class="tabledata"/>
    770. 

  770. </tr>
    771. 

  771. 

  772. <tr>
    773. 

  773. <td class="tabledata">C1</td>
    774. 

  774. <td class="tabledata">0.1461 (12)</td>
    775. 

  775. <td class="tabledata">0.3654 (6)</td>
    776. 

  776. <td class="tabledata">0.0977 (7)</td>
    777. 

  777. <td class="tabledata">0.112 (3)</td>
    778. 

  778. <td class="tabledata"/>
    779. 

  779. </tr>
    780. 

  780. 

  781. <tr>
    782. 

  782. <td class="tabledata">H1A</td>
    783. 

  783. <td class="tabledata">0.2229</td>
    784. 

  784. <td class="tabledata">0.3187</td>
    785. 

  785. <td class="tabledata">0.0796</td>
    786. 

  786. <td class="tabledata">0.167*</td>
    787. 

  787. <td class="tabledata"/>
    788. 

  788. </tr>
    789. 

  789. 

  790. <tr>
    791. 

  791. <td class="tabledata">H1B</td>
    792. 

  792. <td class="tabledata">0.0800</td>
    793. 

  793. <td class="tabledata">0.3925</td>
    794. 

  794. <td class="tabledata">0.0373</td>
    795. 

  795. <td class="tabledata">0.167*</td>
    796. 

  796. <td class="tabledata"/>
    797. 

  797. </tr>
    798. 

  798. 

  799. <tr>
    800. 

  800. <td class="tabledata">H1C</td>
    801. 

  801. <td class="tabledata">0.0887</td>
    802. 

  802. <td class="tabledata">0.3183</td>
    803. 

  803. <td class="tabledata">0.1303</td>
    804. 

  804. <td class="tabledata">0.167*</td>
    805. 

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

  806. </tr>
    807. 

  807. 

  808. <tr>
    809. 

  809. <td class="tabledata">C2</td>
    810. 

  810. <td class="tabledata">0.2191 (8)</td>
    811. 

  811. <td class="tabledata">0.4702 (5)</td>
    812. 

  812. <td class="tabledata">0.1697 (5)</td>
    813. 

  813. <td class="tabledata">0.0705 (13)</td>
    814. 

  814. <td class="tabledata"/>
    815. 

  815. </tr>
    816. 

  816. 

  817. <tr>
    818. 

  818. <td class="tabledata">C3</td>
    819. 

  819. <td class="tabledata">0.3657 (8)</td>
    820. 

  820. <td class="tabledata">0.5085 (5)</td>
    821. 

  821. <td class="tabledata">0.2081 (5)</td>
    822. 

  822. <td class="tabledata">0.0731 (14)</td>
    823. 

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

  824. </tr>
    825. 

  825. 

  826. <tr>
    827. 

  827. <td class="tabledata">H3A</td>
    828. 

  828. <td class="tabledata">0.4503</td>
    829. 

  829. <td class="tabledata">0.4715</td>
    830. 

  830. <td class="tabledata">0.1967</td>
    831. 

  831. <td class="tabledata">0.088*</td>
    832. 

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

  833. </tr>
    834. 

  834. 

  835. <tr>
    836. 

  836. <td class="tabledata">C4</td>
    837. 

  837. <td class="tabledata">0.3647 (6)</td>
    838. 

  838. <td class="tabledata">0.6135 (4)</td>
    839. 

  839. <td class="tabledata">0.2678 (4)</td>
    840. 

  840. <td class="tabledata">0.0526 (9)</td>
    841. 

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

  842. </tr>
    843. 

  843. 

  844. <tr>
    845. 

  845. <td class="tabledata">C5</td>
    846. 

  846. <td class="tabledata">0.4955 (6)</td>
    847. 

  847. <td class="tabledata">0.6919 (6)</td>
    848. 

  848. <td class="tabledata">0.3272 (5)</td>
    849. 

  849. <td class="tabledata">0.0731 (16)</td>
    850. 

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

  851. </tr>
    852. 

  852. 

  853. <tr>
    854. 

  854. <td class="tabledata">H5B</td>
    855. 

  855. <td class="tabledata">0.4594</td>
    856. 

  856. <td class="tabledata">0.7572</td>
    857. 

  857. <td class="tabledata">0.3622</td>
    858. 

  858. <td class="tabledata">0.110*</td>
    859. 

  859. <td class="tabledata"/>
    860. 

  860. </tr>
    861. 

  861. 

  862. <tr>
    863. 

  863. <td class="tabledata">H5C</td>
    864. 

  864. <td class="tabledata">0.5480</td>
    865. 

  865. <td class="tabledata">0.7210</td>
    866. 

  866. <td class="tabledata">0.2816</td>
    867. 

  867. <td class="tabledata">0.110*</td>
    868. 

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

  869. </tr>
    870. 

  870. 

  871. <tr>
    872. 

  872. <td class="tabledata">H5D</td>
    873. 

  873. <td class="tabledata">0.5632</td>
    874. 

  874. <td class="tabledata">0.6478</td>
    875. 

  875. <td class="tabledata">0.3760</td>
    876. 

  876. <td class="tabledata">0.110*</td>
    877. 

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

  878. </tr>
    879. 

  879. 

  880. <tr>
    881. 

  881. <td class="tabledata">C6</td>
    882. 

  882. <td class="tabledata"><span style="font-family:Times">?</span>0.4658 (7)</td>
    883. 

  883. <td class="tabledata">0.7409 (7)</td>
    884. 

  884. <td class="tabledata">0.0621 (6)</td>
    885. 

  885. <td class="tabledata">0.0848 (19)</td>
    886. 

  886. <td class="tabledata"/>
    887. 

  887. </tr>
    888. 

  888. 

  889. <tr>
    890. 

  890. <td class="tabledata">H6A</td>
    891. 

  891. <td class="tabledata"><span style="font-family:Times">?</span>0.5406</td>
    892. 

  892. <td class="tabledata">0.7909</td>
    893. 

  893. <td class="tabledata">0.0249</td>
    894. 

  894. <td class="tabledata">0.127*</td>
    895. 

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

  896. </tr>
    897. 

  897. 

  898. <tr>
    899. 

  899. <td class="tabledata">H6B</td>
    900. 

  900. <td class="tabledata"><span style="font-family:Times">?</span>0.5090</td>
    901. 

  901. <td class="tabledata">0.6967</td>
    902. 

  902. <td class="tabledata">0.1050</td>
    903. 

  903. <td class="tabledata">0.127*</td>
    904. 

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

  905. </tr>
    906. 

  906. 

  907. <tr>
    908. 

  908. <td class="tabledata">H6C</td>
    909. 

  909. <td class="tabledata"><span style="font-family:Times">?</span>0.4327</td>
    910. 

  910. <td class="tabledata">0.6872</td>
    911. 

  911. <td class="tabledata">0.0151</td>
    912. 

  912. <td class="tabledata">0.127*</td>
    913. 

  913. <td class="tabledata"/>
    914. 

  914. </tr>
    915. 

  915. 

  916. <tr>
    917. 

  917. <td class="tabledata">C7</td>
    918. 

  918. <td class="tabledata"><span style="font-family:Times">?</span>0.3346 (5)</td>
    919. 

  919. <td class="tabledata">0.8148 (5)</td>
    920. 

  920. <td class="tabledata">0.1261 (4)</td>
    921. 

  921. <td class="tabledata">0.0537 (9)</td>
    922. 

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

  923. </tr>
    924. 

  924. 

  925. <tr>
    926. 

  926. <td class="tabledata">C8</td>
    927. 

  927. <td class="tabledata"><span style="font-family:Times">?</span>0.3053 (6)</td>
    928. 

  928. <td class="tabledata">0.9339 (5)</td>
    929. 

  929. <td class="tabledata">0.1395 (4)</td>
    930. 

  930. <td class="tabledata">0.0543 (9)</td>
    931. 

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

  932. </tr>
    933. 

  933. 

  934. <tr>
    935. 

  935. <td class="tabledata">H8A</td>
    936. 

  936. <td class="tabledata"><span style="font-family:Times">?</span>0.3682</td>
    937. 

  937. <td class="tabledata">0.9912</td>
    938. 

  938. <td class="tabledata">0.1079</td>
    939. 

  939. <td class="tabledata">0.065*</td>
    940. 

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

  941. </tr>
    942. 

  942. 

  943. <tr>
    944. 

  944. <td class="tabledata">C9</td>
    945. 

  945. <td class="tabledata"><span style="font-family:Times">?</span>0.1645 (5)</td>
    946. 

  946. <td class="tabledata">0.9538 (4)</td>
    947. 

  947. <td class="tabledata">0.2091 (3)</td>
    948. 

  948. <td class="tabledata">0.0464 (8)</td>
    949. 

  949. <td class="tabledata"/>
    950. 

  950. </tr>
    951. 

  951. 

  952. <tr>
    953. 

  953. <td class="tabledata">C10</td>
    954. 

  954. <td class="tabledata"><span style="font-family:Times">?</span>0.0833 (7)</td>
    955. 

  955. <td class="tabledata">1.0697 (5)</td>
    956. 

  956. <td class="tabledata">0.2516 (5)</td>
    957. 

  957. <td class="tabledata">0.0689 (14)</td>
    958. 

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

  959. </tr>
    960. 

  960. 

  961. <tr>
    962. 

  962. <td class="tabledata">H10B</td>
    963. 

  963. <td class="tabledata">0.0128</td>
    964. 

  964. <td class="tabledata">1.0559</td>
    965. 

  965. <td class="tabledata">0.2979</td>
    966. 

  966. <td class="tabledata">0.103*</td>
    967. 

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

  968. </tr>
    969. 

  969. 

  970. <tr>
    971. 

  971. <td class="tabledata">H10C</td>
    972. 

  972. <td class="tabledata"><span style="font-family:Times">?</span>0.1429</td>
    973. 

  973. <td class="tabledata">1.1160</td>
    974. 

  974. <td class="tabledata">0.2873</td>
    975. 

  975. <td class="tabledata">0.103*</td>
    976. 

  976. <td class="tabledata"/>
    977. 

  977. </tr>
    978. 

  978. 

  979. <tr>
    980. 

  980. <td class="tabledata">H10D</td>
    981. 

  981. <td class="tabledata"><span style="font-family:Times">?</span>0.0676</td>
    982. 

  982. <td class="tabledata">1.1116</td>
    983. 

  983. <td class="tabledata">0.1969</td>
    984. 

  984. <td class="tabledata">0.103*</td>
    985. 

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

  986. </tr>
    987. 

  987. 

  988. <tr>
    989. 

  989. <td class="tabledata">C11</td>
    990. 

  990. <td class="tabledata"><span style="font-family:Times">?</span>0.2363 (8)</td>
    991. 

  991. <td class="tabledata">0.7287 (5)</td>
    992. 

  992. <td class="tabledata">0.5941 (5)</td>
    993. 

  993. <td class="tabledata">0.0694 (13)</td>
    994. 

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

  995. </tr>
    996. 

  996. 

  997. <tr>
    998. 

  998. <td class="tabledata">H11A</td>
    999. 

  999. <td class="tabledata"><span style="font-family:Times">?</span>0.3011</td>
    1000. 

  1000. <td class="tabledata">0.7812</td>
    1001. 

  1001. <td class="tabledata">0.5520</td>
    1002. 

  1002. <td class="tabledata">0.104*</td>
    1003. 

  1003. <td class="tabledata"/>
    1004. 

  1004. </tr>
    1005. 

  1005. 

  1006. <tr>
    1007. 

  1007. <td class="tabledata">H11B</td>
    1008. 

  1008. <td class="tabledata"><span style="font-family:Times">?</span>0.2042</td>
    1009. 

  1009. <td class="tabledata">0.7641</td>
    1010. 

  1010. <td class="tabledata">0.6630</td>
    1011. 

  1011. <td class="tabledata">0.104*</td>
    1012. 

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

  1013. </tr>
    1014. 

  1014. 

  1015. <tr>
    1016. 

  1016. <td class="tabledata">H11C</td>
    1017. 

  1017. <td class="tabledata"><span style="font-family:Times">?</span>0.2906</td>
    1018. 

  1018. <td class="tabledata">0.6553</td>
    1019. 

  1019. <td class="tabledata">0.5920</td>
    1020. 

  1020. <td class="tabledata">0.104*</td>
    1021. 

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

  1022. </tr>
    1023. 

  1023. 

  1024. <tr>
    1025. 

  1025. <td class="tabledata">C12</td>
    1026. 

  1026. <td class="tabledata"><span style="font-family:Times">?</span>0.1004 (6)</td>
    1027. 

  1027. <td class="tabledata">0.7059 (4)</td>
    1028. 

  1028. <td class="tabledata">0.5551 (3)</td>
    1029. 

  1029. <td class="tabledata">0.0509 (8)</td>
    1030. 

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

  1031. </tr>
    1032. 

  1032. 

  1033. <tr>
    1034. 

  1034. <td class="tabledata">C13</td>
    1035. 

  1035. <td class="tabledata">0.0213 (7)</td>
    1036. 

  1036. <td class="tabledata">0.6372 (4)</td>
    1037. 

  1037. <td class="tabledata">0.5865 (4)</td>
    1038. 

  1038. <td class="tabledata">0.0572 (9)</td>
    1039. 

  1039. <td class="tabledata"/>
    1040. 

  1040. </tr>
    1041. 

  1041. 

  1042. <tr>
    1043. 

  1043. <td class="tabledata">H13A</td>
    1044. 

  1044. <td class="tabledata">0.0383</td>
    1045. 

  1045. <td class="tabledata">0.5892</td>
    1046. 

  1046. <td class="tabledata">0.6401</td>
    1047. 

  1047. <td class="tabledata">0.069*</td>
    1048. 

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

  1049. </tr>
    1050. 

  1050. 

  1051. <tr>
    1052. 

  1052. <td class="tabledata">C14</td>
    1053. 

  1053. <td class="tabledata">0.1155 (6)</td>
    1054. 

  1054. <td class="tabledata">0.6525 (4)</td>
    1055. 

  1055. <td class="tabledata">0.5233 (3)</td>
    1056. 

  1056. <td class="tabledata">0.0475 (7)</td>
    1057. 

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

  1058. </tr>
    1059. 

  1059. 

  1060. <tr>
    1061. 

  1061. <td class="tabledata">C15</td>
    1062. 

  1062. <td class="tabledata">0.2634 (6)</td>
    1063. 

  1063. <td class="tabledata">0.5992 (5)</td>
    1064. 

  1064. <td class="tabledata">0.5268 (5)</td>
    1065. 

  1065. <td class="tabledata">0.0657 (12)</td>
    1066. 

  1066. <td class="tabledata"/>
    1067. 

  1067. </tr>
    1068. 

  1068. 

  1069. <tr>
    1070. 

  1070. <td class="tabledata">H15A</td>
    1071. 

  1071. <td class="tabledata">0.3006</td>
    1072. 

  1072. <td class="tabledata">0.6251</td>
    1073. 

  1073. <td class="tabledata">0.4726</td>
    1074. 

  1074. <td class="tabledata">0.099*</td>
    1075. 

  1075. <td class="tabledata"/>
    1076. 

  1076. </tr>
    1077. 

  1077. 

  1078. <tr>
    1079. 

  1079. <td class="tabledata">H15B</td>
    1080. 

  1080. <td class="tabledata">0.2510</td>
    1081. 

  1081. <td class="tabledata">0.5145</td>
    1082. 

  1082. <td class="tabledata">0.5189</td>
    1083. 

  1083. <td class="tabledata">0.099*</td>
    1084. 

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

  1085. </tr>
    1086. 

  1086. 

  1087. <tr>
    1088. 

  1088. <td class="tabledata">H15C</td>
    1089. 

  1089. <td class="tabledata">0.3345</td>
    1090. 

  1090. <td class="tabledata">0.6234</td>
    1091. 

  1091. <td class="tabledata">0.5912</td>
    1092. 

  1092. <td class="tabledata">0.099*</td>
    1093. 

  1093. <td class="tabledata"/>
    1094. 

  1094. </tr>
    1095. 

  1095. 

  1096. <tr>
    1097. 

  1097. <td class="tabledata">C16</td>
    1098. 

  1098. <td class="tabledata">0.1073 (7)</td>
    1099. 

  1099. <td class="tabledata">0.8553 (6)</td>
    1100. 

  1100. <td class="tabledata">0.0647 (4)</td>
    1101. 

  1101. <td class="tabledata">0.0666 (14)</td>
    1102. 

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

  1103. </tr>
    1104. 

  1104. 

  1105. <tr>
    1106. 

  1106. <td class="tabledata">H16A</td>
    1107. 

  1107. <td class="tabledata">0.0727</td>
    1108. 

  1108. <td class="tabledata">0.7937</td>
    1109. 

  1109. <td class="tabledata">0.0979</td>
    1110. 

  1110. <td class="tabledata">0.100*</td>
    1111. 

  1111. <td class="tabledata"/>
    1112. 

  1112. </tr>
    1113. 

  1113. 

  1114. <tr>
    1115. 

  1115. <td class="tabledata">H16B</td>
    1116. 

  1116. <td class="tabledata">0.1547</td>
    1117. 

  1117. <td class="tabledata">0.8208</td>
    1118. 

  1118. <td class="tabledata">0.0150</td>
    1119. 

  1119. <td class="tabledata">0.100*</td>
    1120. 

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

  1121. </tr>
    1122. 

  1122. 

  1123. <tr>
    1124. 

  1124. <td class="tabledata">H16C</td>
    1125. 

  1125. <td class="tabledata">0.0228</td>
    1126. 

  1126. <td class="tabledata">0.8998</td>
    1127. 

  1127. <td class="tabledata">0.0314</td>
    1128. 

  1128. <td class="tabledata">0.100*</td>
    1129. 

  1129. <td class="tabledata"/>
    1130. 

  1130. </tr>
    1131. 

  1131. 

  1132. <tr>
    1133. 

  1133. <td class="tabledata">C17</td>
    1134. 

  1134. <td class="tabledata">0.2195 (5)</td>
    1135. 

  1135. <td class="tabledata">0.9358 (4)</td>
    1136. 

  1136. <td class="tabledata">0.1424 (3)</td>
    1137. 

  1137. <td class="tabledata">0.0462 (8)</td>
    1138. 

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

  1139. </tr>
    1140. 

  1140. 

  1141. <tr>
    1142. 

  1142. <td class="tabledata">C18</td>
    1143. 

  1143. <td class="tabledata">0.2983 (6)</td>
    1144. 

  1144. <td class="tabledata">1.0353 (4)</td>
    1145. 

  1145. <td class="tabledata">0.1273 (4)</td>
    1146. 

  1146. <td class="tabledata">0.0528 (9)</td>
    1147. 

  1147. <td class="tabledata"/>
    1148. 

  1148. </tr>
    1149. 

  1149. 

  1150. <tr>
    1151. 

  1151. <td class="tabledata">H18A</td>
    1152. 

  1152. <td class="tabledata">0.2891</td>
    1153. 

  1153. <td class="tabledata">1.0679</td>
    1154. 

  1154. <td class="tabledata">0.0658</td>
    1155. 

  1155. <td class="tabledata">0.063*</td>
    1156. 

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

  1157. </tr>
    1158. 

  1158. 

  1159. <tr>
    1160. 

  1160. <td class="tabledata">C19</td>
    1161. 

  1161. <td class="tabledata">0.3919 (5)</td>
    1162. 

  1162. <td class="tabledata">1.0756 (4)</td>
    1163. 

  1163. <td class="tabledata">0.2202 (4)</td>
    1164. 

  1164. <td class="tabledata">0.0459 (8)</td>
    1165. 

  1165. <td class="tabledata"/>
    1166. 

  1166. </tr>
    1167. 

  1167. 

  1168. <tr>
    1169. 

  1169. <td class="tabledata">C20</td>
    1170. 

  1170. <td class="tabledata">0.5065 (7)</td>
    1171. 

  1171. <td class="tabledata">1.1759 (5)</td>
    1172. 

  1172. <td class="tabledata">0.2532 (5)</td>
    1173. 

  1173. <td class="tabledata">0.0652 (13)</td>
    1174. 

  1174. <td class="tabledata"/>
    1175. 

  1175. </tr>
    1176. 

  1176. 

  1177. <tr>
    1178. 

  1178. <td class="tabledata">H20A</td>
    1179. 

  1179. <td class="tabledata">0.5515</td>
    1180. 

  1180. <td class="tabledata">1.1781</td>
    1181. 

  1181. <td class="tabledata">0.3254</td>
    1182. 

  1182. <td class="tabledata">0.098*</td>
    1183. 

  1183. <td class="tabledata"/>
    1184. 

  1184. </tr>
    1185. 

  1185. 

  1186. <tr>
    1187. 

  1187. <td class="tabledata">H20B</td>
    1188. 

  1188. <td class="tabledata">0.4578</td>
    1189. 

  1189. <td class="tabledata">1.2490</td>
    1190. 

  1190. <td class="tabledata">0.2373</td>
    1191. 

  1191. <td class="tabledata">0.098*</td>
    1192. 

  1192. <td class="tabledata"/>
    1193. 

  1193. </tr>
    1194. 

  1194. 

  1195. <tr>
    1196. 

  1196. <td class="tabledata">H20C</td>
    1197. 

  1197. <td class="tabledata">0.5835</td>
    1198. 

  1198. <td class="tabledata">1.1650</td>
    1199. 

  1199. <td class="tabledata">0.2180</td>
    1200. 

  1200. <td class="tabledata">0.098*</td>
    1201. 

  1201. <td class="tabledata"/>
    1202. 

  1202. </tr>
    1203. 

  1203. 

  1204. <tr>
    1205. 

  1205. <td class="tabledata">N1</td>
    1206. 

  1206. <td class="tabledata">0.7643 (6)</td>
    1207. 

  1207. <td class="tabledata">0.4506 (5)</td>
    1208. 

  1208. <td class="tabledata">0.1574 (5)</td>
    1209. 

  1209. <td class="tabledata">0.0806 (16)</td>
    1210. 

  1210. <td class="tabledata"/>
    1211. 

  1211. </tr>
    1212. 

  1212. 

  1213. <tr>
    1214. 

  1214. <td class="tabledata">O1</td>
    1215. 

  1215. <td class="tabledata">0.8224 (7)</td>
    1216. 

  1216. <td class="tabledata">0.5308 (6)</td>
    1217. 

  1217. <td class="tabledata">0.2225 (5)</td>
    1218. 

  1218. <td class="tabledata">0.1116 (18)*</td>
    1219. 

  1219. <td class="tabledata"/>
    1220. 

  1220. </tr>
    1221. 

  1221. 

  1222. <tr>
    1223. 

  1223. <td class="tabledata">O2</td>
    1224. 

  1224. <td class="tabledata">0.7028 (11)</td>
    1225. 

  1225. <td class="tabledata">0.3695 (9)</td>
    1226. 

  1226. <td class="tabledata">0.1665 (7)</td>
    1227. 

  1227. <td class="tabledata">0.164 (3)*</td>
    1228. 

  1228. <td class="tabledata"/>
    1229. 

  1229. </tr>
    1230. 

  1230. 

  1231. <tr>
    1232. 

  1232. <td class="tabledata">O3</td>
    1233. 

  1233. <td class="tabledata">0.7830 (17)</td>
    1234. 

  1234. <td class="tabledata">0.4749 (13)</td>
    1235. 

  1235. <td class="tabledata">0.0795 (12)</td>
    1236. 

  1236. <td class="tabledata">0.247 (6)*</td>
    1237. 

  1237. <td class="tabledata"/>
    1238. 

  1238. </tr>
    1239. 

  1239. </table>
    1240. 

  1240. </div>
    1241. 

  1241. 

  1242. <!-- endtablewrapcoordsdiv -->
    1243. 

  1243. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
    1244. 

  1244. displacement parameters (Å<sup>2</sup>)</span>
    1245. 

  1245. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    1246. 

  1246. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1247. 

  1247. <tr>
    1248. 

  1248. <td class="tabledata"/>
    1249. 

  1249. <td class="tabledata"><i>U</i><sup>11</sup></td>
    1250. 

  1250. <td class="tabledata"><i>U</i><sup>22</sup></td>
    1251. 

  1251. <td class="tabledata"><i>U</i><sup>33</sup></td>
    1252. 

  1252. <td class="tabledata"><i>U</i><sup>12</sup></td>
    1253. 

  1253. <td class="tabledata"><i>U</i><sup>13</sup></td>
    1254. 

  1254. <td class="tabledata"><i>U</i><sup>23</sup></td>
    1255. 

  1255. </tr>
    1256. 

  1256. 

  1257. <tr>
    1258. 

  1258. <td class="tabledata">Cd1</td>
    1259. 

  1259. <td class="tabledata">0.0405 (2)</td>
    1260. 

  1260. <td class="tabledata">0.0371 (2)</td>
    1261. 

  1261. <td class="tabledata">0.0402 (2)</td>
    1262. 

  1262. <td class="tabledata"><span style="font-family:Times">?</span>0.00263 (12)</td>
    1263. 

  1263. <td class="tabledata">0.00835 (13)</td>
    1264. 

  1264. <td class="tabledata">0.00418 (12)</td>
    1265. 

  1265. </tr>
    1266. 

  1266. 

  1267. <tr>
    1268. 

  1268. <td class="tabledata">O4</td>
    1269. 

  1269. <td class="tabledata">0.0536 (12)</td>
    1270. 

  1270. <td class="tabledata">0.0644 (18)</td>
    1271. 

  1271. <td class="tabledata">0.0442 (11)</td>
    1272. 

  1272. <td class="tabledata">0.0005 (9)</td>
    1273. 

  1273. <td class="tabledata">0.0059 (9)</td>
    1274. 

  1274. <td class="tabledata"><span style="font-family:Times">?</span>0.0028 (10)</td>
    1275. 

  1275. </tr>
    1276. 

  1276. 

  1277. <tr>
    1278. 

  1278. <td class="tabledata">O5</td>
    1279. 

  1279. <td class="tabledata">0.0618 (15)</td>
    1280. 

  1280. <td class="tabledata">0.0429 (11)</td>
    1281. 

  1281. <td class="tabledata">0.0496 (14)</td>
    1282. 

  1282. <td class="tabledata">0.0006 (11)</td>
    1283. 

  1283. <td class="tabledata">0.0051 (9)</td>
    1284. 

  1284. <td class="tabledata"><span style="font-family:Times">?</span>0.0030 (9)</td>
    1285. 

  1285. </tr>
    1286. 

  1286. 

  1287. <tr>
    1288. 

  1288. <td class="tabledata">O6</td>
    1289. 

  1289. <td class="tabledata">0.079 (2)</td>
    1290. 

  1290. <td class="tabledata">0.068 (2)</td>
    1291. 

  1291. <td class="tabledata">0.0463 (17)</td>
    1292. 

  1292. <td class="tabledata"><span style="font-family:Times">?</span>0.0047 (17)</td>
    1293. 

  1293. <td class="tabledata">0.0045 (13)</td>
    1294. 

  1294. <td class="tabledata"><span style="font-family:Times">?</span>0.0119 (13)</td>
    1295. 

  1295. </tr>
    1296. 

  1296. 

  1297. <tr>
    1298. 

  1298. <td class="tabledata">N2</td>
    1299. 

  1299. <td class="tabledata">0.0505 (12)</td>
    1300. 

  1300. <td class="tabledata">0.0401 (10)</td>
    1301. 

  1301. <td class="tabledata">0.0565 (19)</td>
    1302. 

  1302. <td class="tabledata"><span style="font-family:Times">?</span>0.0024 (10)</td>
    1303. 

  1303. <td class="tabledata">0.0156 (13)</td>
    1304. 

  1304. <td class="tabledata"><span style="font-family:Times">?</span>0.0010 (10)</td>
    1305. 

  1305. </tr>
    1306. 

  1306. 

  1307. <tr>
    1308. 

  1308. <td class="tabledata">N3</td>
    1309. 

  1309. <td class="tabledata">0.0675 (15)</td>
    1310. 

  1310. <td class="tabledata">0.0397 (16)</td>
    1311. 

  1311. <td class="tabledata">0.070 (3)</td>
    1312. 

  1312. <td class="tabledata"><span style="font-family:Times">?</span>0.0119 (14)</td>
    1313. 

  1313. <td class="tabledata">0.0175 (19)</td>
    1314. 

  1314. <td class="tabledata"><span style="font-family:Times">?</span>0.0051 (14)</td>
    1315. 

  1315. </tr>
    1316. 

  1316. 

  1317. <tr>
    1318. 

  1318. <td class="tabledata">N4</td>
    1319. 

  1319. <td class="tabledata">0.0429 (13)</td>
    1320. 

  1320. <td class="tabledata">0.0510 (12)</td>
    1321. 

  1321. <td class="tabledata">0.051 (2)</td>
    1322. 

  1322. <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (11)</td>
    1323. 

  1323. <td class="tabledata">0.0065 (11)</td>
    1324. 

  1324. <td class="tabledata">0.0048 (14)</td>
    1325. 

  1325. </tr>
    1326. 

  1326. 

  1327. <tr>
    1328. 

  1328. <td class="tabledata">N5</td>
    1329. 

  1329. <td class="tabledata">0.0432 (9)</td>
    1330. 

  1330. <td class="tabledata">0.0431 (12)</td>
    1331. 

  1331. <td class="tabledata">0.0471 (15)</td>
    1332. 

  1332. <td class="tabledata"><span style="font-family:Times">?</span>0.0030 (8)</td>
    1333. 

  1333. <td class="tabledata">0.0076 (8)</td>
    1334. 

  1334. <td class="tabledata">0.0091 (11)</td>
    1335. 

  1335. </tr>
    1336. 

  1336. 

  1337. <tr>
    1338. 

  1338. <td class="tabledata">N6</td>
    1339. 

  1339. <td class="tabledata">0.0595 (18)</td>
    1340. 

  1340. <td class="tabledata">0.0430 (19)</td>
    1341. 

  1341. <td class="tabledata">0.0497 (19)</td>
    1342. 

  1342. <td class="tabledata">0.0036 (14)</td>
    1343. 

  1343. <td class="tabledata">0.0214 (15)</td>
    1344. 

  1344. <td class="tabledata">0.0103 (13)</td>
    1345. 

  1345. </tr>
    1346. 

  1346. 

  1347. <tr>
    1348. 

  1348. <td class="tabledata">N7</td>
    1349. 

  1349. <td class="tabledata">0.0581 (15)</td>
    1350. 

  1350. <td class="tabledata">0.0460 (15)</td>
    1351. 

  1351. <td class="tabledata">0.0482 (16)</td>
    1352. 

  1352. <td class="tabledata">0.0079 (11)</td>
    1353. 

  1353. <td class="tabledata">0.0175 (12)</td>
    1354. 

  1354. <td class="tabledata">0.0144 (12)</td>
    1355. 

  1355. </tr>
    1356. 

  1356. 

  1357. <tr>
    1358. 

  1358. <td class="tabledata">N8</td>
    1359. 

  1359. <td class="tabledata">0.0434 (14)</td>
    1360. 

  1360. <td class="tabledata">0.0460 (14)</td>
    1361. 

  1361. <td class="tabledata">0.0456 (10)</td>
    1362. 

  1362. <td class="tabledata"><span style="font-family:Times">?</span>0.0075 (11)</td>
    1363. 

  1363. <td class="tabledata">0.0050 (10)</td>
    1364. 

  1364. <td class="tabledata">0.0097 (11)</td>
    1365. 

  1365. </tr>
    1366. 

  1366. 

  1367. <tr>
    1368. 

  1368. <td class="tabledata">N9</td>
    1369. 

  1369. <td class="tabledata">0.0458 (18)</td>
    1370. 

  1370. <td class="tabledata">0.0451 (18)</td>
    1371. 

  1371. <td class="tabledata">0.0430 (12)</td>
    1372. 

  1372. <td class="tabledata"><span style="font-family:Times">?</span>0.0069 (11)</td>
    1373. 

  1373. <td class="tabledata">0.0113 (12)</td>
    1374. 

  1374. <td class="tabledata">0.0045 (12)</td>
    1375. 

  1375. </tr>
    1376. 

  1376. 

  1377. <tr>
    1378. 

  1378. <td class="tabledata">N10</td>
    1379. 

  1379. <td class="tabledata">0.0557 (16)</td>
    1380. 

  1380. <td class="tabledata">0.0430 (17)</td>
    1381. 

  1381. <td class="tabledata">0.0392 (15)</td>
    1382. 

  1382. <td class="tabledata"><span style="font-family:Times">?</span>0.0088 (11)</td>
    1383. 

  1383. <td class="tabledata">0.0116 (10)</td>
    1384. 

  1384. <td class="tabledata">0.0023 (9)</td>
    1385. 

  1385. </tr>
    1386. 

  1386. 

  1387. <tr>
    1388. 

  1388. <td class="tabledata">C1</td>
    1389. 

  1389. <td class="tabledata">0.148 (6)</td>
    1390. 

  1390. <td class="tabledata">0.059 (4)</td>
    1391. 

  1391. <td class="tabledata">0.116 (6)</td>
    1392. 

  1392. <td class="tabledata"><span style="font-family:Times">?</span>0.019 (4)</td>
    1393. 

  1393. <td class="tabledata">0.031 (5)</td>
    1394. 

  1394. <td class="tabledata"><span style="font-family:Times">?</span>0.038 (3)</td>
    1395. 

  1395. </tr>
    1396. 

  1396. 

  1397. <tr>
    1398. 

  1398. <td class="tabledata">C2</td>
    1399. 

  1399. <td class="tabledata">0.093 (2)</td>
    1400. 

  1400. <td class="tabledata">0.044 (2)</td>
    1401. 

  1401. <td class="tabledata">0.072 (3)</td>
    1402. 

  1402. <td class="tabledata"><span style="font-family:Times">?</span>0.0035 (19)</td>
    1403. 

  1403. <td class="tabledata">0.022 (3)</td>
    1404. 

  1404. <td class="tabledata"><span style="font-family:Times">?</span>0.0101 (18)</td>
    1405. 

  1405. </tr>
    1406. 

  1406. 

  1407. <tr>
    1408. 

  1408. <td class="tabledata">C3</td>
    1409. 

  1409. <td class="tabledata">0.0842 (19)</td>
    1410. 

  1410. <td class="tabledata">0.053 (3)</td>
    1411. 

  1411. <td class="tabledata">0.088 (4)</td>
    1412. 

  1412. <td class="tabledata">0.004 (2)</td>
    1413. 

  1413. <td class="tabledata">0.040 (3)</td>
    1414. 

  1414. <td class="tabledata"><span style="font-family:Times">?</span>0.012 (2)</td>
    1415. 

  1415. </tr>
    1416. 

  1416. 

  1417. <tr>
    1418. 

  1418. <td class="tabledata">C4</td>
    1419. 

  1419. <td class="tabledata">0.0555 (13)</td>
    1420. 

  1420. <td class="tabledata">0.045 (2)</td>
    1421. 

  1421. <td class="tabledata">0.059 (3)</td>
    1422. 

  1422. <td class="tabledata">0.0029 (12)</td>
    1423. 

  1423. <td class="tabledata">0.0205 (19)</td>
    1424. 

  1424. <td class="tabledata">0.0004 (15)</td>
    1425. 

  1425. </tr>
    1426. 

  1426. 

  1427. <tr>
    1428. 

  1428. <td class="tabledata">C5</td>
    1429. 

  1429. <td class="tabledata">0.0479 (17)</td>
    1430. 

  1430. <td class="tabledata">0.077 (3)</td>
    1431. 

  1431. <td class="tabledata">0.086 (4)</td>
    1432. 

  1432. <td class="tabledata">0.002 (2)</td>
    1433. 

  1433. <td class="tabledata">0.010 (3)</td>
    1434. 

  1434. <td class="tabledata"><span style="font-family:Times">?</span>0.013 (3)</td>
    1435. 

  1435. </tr>
    1436. 

  1436. 

  1437. <tr>
    1438. 

  1438. <td class="tabledata">C6</td>
    1439. 

  1439. <td class="tabledata">0.054 (3)</td>
    1440. 

  1440. <td class="tabledata">0.100 (3)</td>
    1441. 

  1441. <td class="tabledata">0.082 (4)</td>
    1442. 

  1442. <td class="tabledata"><span style="font-family:Times">?</span>0.009 (2)</td>
    1443. 

  1443. <td class="tabledata"><span style="font-family:Times">?</span>0.010 (2)</td>
    1444. 

  1444. <td class="tabledata"><span style="font-family:Times">?</span>0.004 (3)</td>
    1445. 

  1445. </tr>
    1446. 

  1446. 

  1447. <tr>
    1448. 

  1448. <td class="tabledata">C7</td>
    1449. 

  1449. <td class="tabledata">0.0426 (17)</td>
    1450. 

  1450. <td class="tabledata">0.0707 (17)</td>
    1451. 

  1451. <td class="tabledata">0.045 (2)</td>
    1452. 

  1452. <td class="tabledata">0.0005 (13)</td>
    1453. 

  1453. <td class="tabledata">0.0080 (12)</td>
    1454. 

  1454. <td class="tabledata">0.0024 (18)</td>
    1455. 

  1455. </tr>
    1456. 

  1456. 

  1457. <tr>
    1458. 

  1458. <td class="tabledata">C8</td>
    1459. 

  1459. <td class="tabledata">0.0503 (19)</td>
    1460. 

  1460. <td class="tabledata">0.0663 (15)</td>
    1461. 

  1461. <td class="tabledata">0.045 (2)</td>
    1462. 

  1462. <td class="tabledata">0.0131 (14)</td>
    1463. 

  1463. <td class="tabledata">0.0091 (14)</td>
    1464. 

  1464. <td class="tabledata">0.0079 (18)</td>
    1465. 

  1465. </tr>
    1466. 

  1466. 

  1467. <tr>
    1468. 

  1468. <td class="tabledata">C9</td>
    1469. 

  1469. <td class="tabledata">0.0482 (17)</td>
    1470. 

  1470. <td class="tabledata">0.0466 (11)</td>
    1471. 

  1471. <td class="tabledata">0.045 (2)</td>
    1472. 

  1472. <td class="tabledata">0.0081 (10)</td>
    1473. 

  1473. <td class="tabledata">0.0124 (13)</td>
    1474. 

  1474. <td class="tabledata">0.0054 (15)</td>
    1475. 

  1475. </tr>
    1476. 

  1476. 

  1477. <tr>
    1478. 

  1478. <td class="tabledata">C10</td>
    1479. 

  1479. <td class="tabledata">0.071 (3)</td>
    1480. 

  1480. <td class="tabledata">0.0418 (14)</td>
    1481. 

  1481. <td class="tabledata">0.085 (4)</td>
    1482. 

  1482. <td class="tabledata">0.0075 (18)</td>
    1483. 

  1483. <td class="tabledata">0.006 (3)</td>
    1484. 

  1484. <td class="tabledata">0.005 (2)</td>
    1485. 

  1485. </tr>
    1486. 

  1486. 

  1487. <tr>
    1488. 

  1488. <td class="tabledata">C11</td>
    1489. 

  1489. <td class="tabledata">0.089 (3)</td>
    1490. 

  1490. <td class="tabledata">0.066 (3)</td>
    1491. 

  1491. <td class="tabledata">0.064 (3)</td>
    1492. 

  1492. <td class="tabledata"><span style="font-family:Times">?</span>0.009 (2)</td>
    1493. 

  1493. <td class="tabledata">0.043 (3)</td>
    1494. 

  1494. <td class="tabledata">0.000 (2)</td>
    1495. 

  1495. </tr>
    1496. 

  1496. 

  1497. <tr>
    1498. 

  1498. <td class="tabledata">C12</td>
    1499. 

  1499. <td class="tabledata">0.074 (2)</td>
    1500. 

  1500. <td class="tabledata">0.039 (2)</td>
    1501. 

  1501. <td class="tabledata">0.043 (2)</td>
    1502. 

  1502. <td class="tabledata"><span style="font-family:Times">?</span>0.0074 (16)</td>
    1503. 

  1503. <td class="tabledata">0.0224 (17)</td>
    1504. 

  1504. <td class="tabledata"><span style="font-family:Times">?</span>0.0003 (14)</td>
    1505. 

  1505. </tr>
    1506. 

  1506. 

  1507. <tr>
    1508. 

  1508. <td class="tabledata">C13</td>
    1509. 

  1509. <td class="tabledata">0.081 (3)</td>
    1510. 

  1510. <td class="tabledata">0.046 (2)</td>
    1511. 

  1511. <td class="tabledata">0.044 (2)</td>
    1512. 

  1512. <td class="tabledata"><span style="font-family:Times">?</span>0.0043 (18)</td>
    1513. 

  1513. <td class="tabledata">0.0141 (18)</td>
    1514. 

  1514. <td class="tabledata">0.0110 (15)</td>
    1515. 

  1515. </tr>
    1516. 

  1516. 

  1517. <tr>
    1518. 

  1518. <td class="tabledata">C14</td>
    1519. 

  1519. <td class="tabledata">0.0612 (19)</td>
    1520. 

  1520. <td class="tabledata">0.033 (2)</td>
    1521. 

  1521. <td class="tabledata">0.044 (2)</td>
    1522. 

  1522. <td class="tabledata"><span style="font-family:Times">?</span>0.0021 (14)</td>
    1523. 

  1523. <td class="tabledata">0.0061 (15)</td>
    1524. 

  1524. <td class="tabledata">0.0065 (13)</td>
    1525. 

  1525. </tr>
    1526. 

  1526. 

  1527. <tr>
    1528. 

  1528. <td class="tabledata">C15</td>
    1529. 

  1529. <td class="tabledata">0.061 (2)</td>
    1530. 

  1530. <td class="tabledata">0.051 (3)</td>
    1531. 

  1531. <td class="tabledata">0.078 (4)</td>
    1532. 

  1532. <td class="tabledata">0.0071 (19)</td>
    1533. 

  1533. <td class="tabledata">0.003 (2)</td>
    1534. 

  1534. <td class="tabledata">0.016 (2)</td>
    1535. 

  1535. </tr>
    1536. 

  1536. 

  1537. <tr>
    1538. 

  1538. <td class="tabledata">C16</td>
    1539. 

  1539. <td class="tabledata">0.067 (3)</td>
    1540. 

  1540. <td class="tabledata">0.080 (3)</td>
    1541. 

  1541. <td class="tabledata">0.0456 (19)</td>
    1542. 

  1542. <td class="tabledata"><span style="font-family:Times">?</span>0.015 (2)</td>
    1543. 

  1543. <td class="tabledata">0.0061 (19)</td>
    1544. 

  1544. <td class="tabledata"><span style="font-family:Times">?</span>0.002 (2)</td>
    1545. 

  1545. </tr>
    1546. 

  1546. 

  1547. <tr>
    1548. 

  1548. <td class="tabledata">C17…
    1549.