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    33. 

  33. <h1 class="suptitle">supplementary materials</h1>
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  35. <br/>
    36. 

  36. <div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./at2548.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2548sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2548sup1&amp;Qmime=cif">
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  37. <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./at2548Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./at2548sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./at2548checkcif.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=pyridylamino%20or%20nickel&amp;from=at2548">
    38. 

  38. <img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0"/></a> <a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0"/></a></div>
    39. 

  39. 

  40. <p class="scheme"><img src="./at2548contents.gif" alt="at2548 scheme"/></p>
    41. 

  41. 

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

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

  44. m540    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808006569">doi:10.1107/S1600536808006569</a>
    45. 

  45. ]</p>
    46. 

  46. </div>
    47. 

  47. 

  48. <h3>Tetrakis[3-(2-pyridylamino)pyridine-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>N</i></span>]nickel(II) diperchlorate ethanol
    49. 

  49. disolvate</h3>
    50. 

  50. 

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

  52. Z.-M. Wang</a></h3>
    53. 

  53. 

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

  55. 

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

  57. </div>
    58. 

  58. 

  59. <!-- endheading2div -->
    60. 

  60. <p>In the title compound, [Ni(C<span class="inf"><sub>10</sub></span>H<span class="inf"><sub>9</sub></span>N<span class="inf"><sub>3</sub></span>)<span class="inf"><sub>4</sub></span>](ClO<span class="inf"><sub>4</sub></span>)<span class="inf"><sub>2</sub></span>·2C<span class="inf"><sub>2</sub></span>H<span class="inf"><sub>5</sub></span>OH, the metal centre exhibits a
    61. 

  61. four-coordinated environment with four pyridine N atoms of the four
    62. 

  62. different dipyridylamine ligands. A twofold rotation axis passes
    63. 

  63. through the Ni atom. N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O and N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>N hydrogen bonds
    64. 

  64. are present in the crystal structure.</p>
    65. 

  65. </div>
    66. 

  66. 

  67. <!-- endabstractdiv -->
    68. 

  68. <div class="contentslist">
    69. 

  69. <ul>
    70. 

  70. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    71. 

  71. 

  72. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    73. 

  73. 

  74. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    75. 

  75. 

  76. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    77. 

  77. 

  78. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    79. 

  79. 

  80. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    81. 

  81. 

  82. <li><a title="(I)" href="#chemicalname1">Tetrakis[3-(2-pyridylamino)pyridine-<span style="font-family:Times">?</span><i>N</i>]nickel(II)
    83. 

  83. bis(perchlorate) ethanol disolvate</a> 
    84. 

  84. 

  85. <ul>
    86. 

  86. <li><a title="Crystal data" href="#crystaldata1">Crystal
    87. 

  87. data</a></li>
    88. 

  88. 

  89. <li><a title="Data collection" href="#datacollection1">Data
    90. 

  90. collection</a></li>
    91. 

  91. 

  92. <li><a title="Refinement data" href="#refinementdata1">Refinement
    93. 

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

  94. 

  95. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    96. 

  96. 

  97. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
    98. 

  98. coordinates</a></li>
    99. 

  99. 

  100. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    101. 

  101. 

  102. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    103. 

  103. 

  104. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    105. 

  105. 

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

  107. </ul>
    108. 

  108. </li>
    109. 

  109. 

  110. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></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>In recent years, the rational design and assembly of
    124. 

  124. metal-organic frameworks (MOFs) with well regulated network
    125. 

  125. structures have received remarkable attention in order to develop
    126. 

  126. new functional materials with potential applications (Moulton &amp;
    127. 

  127. Zaworotko, 2001). Nevertheless, it is still a great challenge to
    128. 

  128. predict the exact structures and compositions of polymeric
    129. 

  129. compounds assembled in a helical motif, although some structures
    130. 

  130. with various helices have been reported in MOFs. So far, much of
    131. 

  131. the research has been concentrated on the exploitation of angular
    132. 

  132. ligands with a molecular angle, such as ligands with a T-shape,
    133. 

  133. V-shape <i>etc</i>, in the construction of versatile coordination
    134. 

  134. polymer architectures (Gudbjartson <i>et al.</i>, 1999; Su <i>et
    135. 

  135. al.</i>, 2003, Zhou <i>et al.</i>, 2006). In this paper, we report
    136. 

  136. the synthesis and crystal structure of the title complex with a
    137. 

  137. V-shaped ligand,(I).</p>
    138. 

  138. 

  139. <p>As shown in Fig. 1, the complex I is located twofold axis
    140. 

  140. <i>via</i> the 2,3'-dipyridylamine (<i>L</i>) ligands. That I
    141. 

  141. is a neutral, mononuclear molecule with the Ni(II) atom in a square
    142. 

  142. coordination geometry with four pyridine nitrogen atoms of the four
    143. 

  143. different <i>L</i> ligands. The Ni-N bond lengths range from
    144. 

  144. 2.013 (2) to 2.019 (2)Å (Table1), and the
    145. 

  145. N(1)-Ni-N(4) angle is 179.09 (11)°, it can be seen that
    146. 

  146. the Ni(II) ions together with the four nitrogen atoms form a
    147. 

  147. perfect square geometry, and this ideal quadrangle structure is
    148. 

  148. rare in the coordination geometry of Ni(II) atom. Four <i>L</i>
    149. 

  149. ligands present monodenate fashion. Two O atoms of the
    150. 

  150. uncoordinated ClO<sub>4</sub> anions form the acceptors of
    151. 

  151. intermolecular hydrogen bonds and weak interactions, which link the
    152. 

  152. discrete units to form a two-dimensional supramolecular structure.
    153. 

  153. The ethanol molecule present in I only functioned as an acceptor of
    154. 

  154. intramolecular hydrogen bonds between the oxygen atoms of ethonal
    155. 

  155. and amino nitrogen atoms of the ligand (Table 2), which stabilize
    156. 

  156. the extended structure.</p>
    157. 

  157. </div>
    158. 

  158. 

  159. <!-- endcommentdiv -->
    160. 

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

  161. 

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

  163. </div>
    164. 

  164. 

  165. <!-- endheading2div -->
    166. 

  166. <p>For related literature, see: Moulton &amp; Zaworotko (2001); Su
    167. 

  167. <i>et al.</i> (2003); Zhou <i>et al.</i> (2006); Biradha <i>et
    168. 

  168. al.</i> (1999); Gudbjartson <i>et al.</i> (1999).</p>
    169. 

  169. </div>
    170. 

  170. 

  171. <!-- endrelatedliteraturediv -->
    172. 

  172. <div class="experimental"><a id="experimental" name="experimental"/> 
    173. 

  173. 

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

  175. </div>
    176. 

  176. 

  177. <!-- endheading2div -->
    178. 

  178. <p>NiClO<sub>4</sub> (0.027 g, 0.013 mmol), <i>L</i> (0.025 g,
    179. 

  179. 0.014 mmol) were added in a solvent of methanol, the mixture was
    180. 

  180. heated for 6 h under reflux. During the process stirring and influx
    181. 

  181. were required. The resultant was then filtered to give a pure
    182. 

  182. solution which was infiltrated by diethyl ether freely in a closed
    183. 

  183. vessel, Two weeks later some single crystals of the size suitable
    184. 

  184. for X-Ray diffraction analysis.</p>
    185. 

  185. </div>
    186. 

  186. 

  187. <!-- endexperimentaldiv -->
    188. 

  188. <div class="refinement"><a id="refinement" name="refinement"/> 
    189. 

  189. 

  190. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    191. 

  191. </div>
    192. 

  192. 

  193. <!-- endheading2div -->
    194. 

  194. <p>The H atoms (pyridine ring) were placed in calculated positions
    195. 

  195. [C-H = 0.93 - 0.97 Å and N-H = 0.86 Å] and refined using
    196. 

  196. a riding model, with <i>U</i><sub>iso</sub>(H) =
    197. 

  197. 1.2<i>U</i><sub>eq</sub>(C,<i>N</i>) or
    198. 

  198. 1.5<i>U</i><sub>eq</sub>(C<sub>methyl</sub>).</p>
    199. 

  199. </div>
    200. 

  200. 

  201. <!-- endrefinementdiv -->
    202. 

  202. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
    203. 

  203. 

  204. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    205. 

  205. </div>
    206. 

  206. 

  207. <!-- endheading2div -->
    208. 

  208. <p>Data collection: <i>APEX2</i> (Bruker, 2004); cell refinement:
    209. 

  209. <i>SAINT</i> (Bruker, 2004); data reduction: <i>SAINT</i> (Bruker,
    210. 

  210. 2004); program(s) used to solve structure: <i>SHELXS97</i>
    211. 

  211. (Sheldrick, 2008); program(s) used to refine structure:
    212. 

  212. <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics:
    213. 

  213. <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
    214. 

  214. for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
    215. 

  215. </div>
    216. 

  216. 

  217. <!-- endcomputingdetailsdiv -->
    218. 

  218. <div class="schemes"><a href="./at2548scheme1.gif"/></div>
    219. 

  219. 

  220. <!-- endschemesdiv -->
    221. 

  221. <div class="figures"><a id="figures" name="figures"/> 
    222. 

  222. 

  223. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    224. 

  224. </div>
    225. 

  225. 

  226. <!-- endheading2div -->
    227. 

  227. <table style="table-layout:fixed" width="100%" class="nodecs">
    228. 

  228. <colgroup span="2">
    229. 

  229. <col width="110"/>
    230. 

  230. <col/></colgroup>
    231. 

  231. 

  232. <tr>
    233. 

  233. <td class="nodecs" align="center" width="110"><a href="./at2548fig1.html"><img width="100" src="./at2548fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    234. 

  234. <td class="nodecs" valign="middle">Fig. 1. The asymmetric unit of
    235. 

  235. (I), showing 30% probability displacement ellipsoids [symmetrical
    236. 

  236. code: (i) -<i>x</i>, <i>y</i>, 1/2 - <i>z</i>]. </td>
    237. 

  237. </tr>
    238. 

  238. </table>
    239. 

  239. </div>
    240. 

  240. 

  241. <!-- endfiguresdiv -->
    242. 

  242. <div class="datablock1">
    243. 

  243. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Tetrakis[3-(2-pyridylamino)pyridine-<span style="font-family:Times">?</span><i>N</i>]nickel(II)
    244. 

  244. bis(perchlorate) ethanol disolvate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    245. 

  245. </div>
    246. 

  246. 

  247. <!-- endheading2div -->
    248. 

  248. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    249. 

  249. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    250. 

  250. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    251. 

  251. <colgroup span="2">
    252. 

  252. <col width="50%"/>
    253. 

  253. <col width="50%"/></colgroup>
    254. 

  254. 

  255. <tr>
    256. 

  256. <td width="50%" class="tabledata">
    257. 

  257. [Ni(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)<sub>4</sub>](ClO<sub>4</sub>)<sub>
    258. 

  258. 2</sub>·2C<sub>2</sub>H<sub>6</sub>O</td>
    259. 

  259. <td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
    260. 

  260. 2152</td>
    261. 

  261. </tr>
    262. 

  262. 

  263. <tr>
    264. 

  264. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    265. 

  265. 1034.55</td>
    266. 

  266. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.416 Mg
    267. 

  267. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    268. 

  268. </tr>
    269. 

  269. 

  270. <tr>
    271. 

  271. <td width="50%" class="tabledata">Monoclinic,
    272. 

  272. <i>C</i>2/<i>c</i></td>
    273. 

  273. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
    274. 

  274. <span style="font-family:Times">?</span> = 0.71073 Å</td>
    275. 

  275. </tr>
    276. 

  276. 

  277. <tr>
    278. 

  278. <td width="50%" class="tabledata">Hall symbol: -C 2yc</td>
    279. 

  279. <td width="50%" class="tabledata">Cell parameters from 4315
    280. 

  280. reflections</td>
    281. 

  281. </tr>
    282. 

  282. 

  283. <tr>
    284. 

  284. <td width="50%" class="tabledata"><i>a</i> = 27.767 (4) Å</td>
    285. 

  285. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 1.6-25.1º</td>
    286. 

  286. </tr>
    287. 

  287. 

  288. <tr>
    289. 

  289. <td width="50%" class="tabledata"><i>b</i> = 10.7067 (14)
    290. 

  290. Å</td>
    291. 

  291. <td width="50%" class="tabledata">µ = 0.58 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    292. 

  292. </tr>
    293. 

  293. 

  294. <tr>
    295. 

  295. <td width="50%" class="tabledata"><i>c</i> = 18.144 (2) Å</td>
    296. 

  296. <td width="50%" class="tabledata"><i>T</i> = 298 (2) K</td>
    297. 

  297. </tr>
    298. 

  298. 

  299. <tr>
    300. 

  300. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 115.891 (9)º</td>
    301. 

  301. <td width="50%" class="tabledata">Block, green</td>
    302. 

  302. </tr>
    303. 

  303. 

  304. <tr>
    305. 

  305. <td width="50%" class="tabledata"><i>V</i> = 4852.6 (11)
    306. 

  306. Å<sup>3</sup></td>
    307. 

  307. <td width="50%" class="tabledata">0.32 × 0.22 × 0.17
    308. 

  308. mm</td>
    309. 

  309. </tr>
    310. 

  310. 

  311. <tr>
    312. 

  312. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
    313. 

  313. <td width="50%" class="tabledata"/>
    314. 

  314. </tr>
    315. 

  315. </table>
    316. 

  316. 

  317. <!-- endtabledatatable -->
    318. 

  318. </div>
    319. 

  319. 

  320. <!-- endtablewrapcrystaldatalongdiv -->
    321. 

  321. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    322. 

  322. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    323. 

  323. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    324. 

  324. <colgroup span="2">
    325. 

  325. <col width="50%"/>
    326. 

  326. <col width="50%"/></colgroup>
    327. 

  327. 

  328. <tr>
    329. 

  329. <td width="50%" class="tabledata">Bruker APEXII area-detector<br/>
    330. 

  330. diffractometer</td>
    331. 

  331. <td width="50%" class="tabledata">4315 independent reflections</td>
    332. 

  332. </tr>
    333. 

  333. 

  334. <tr>
    335. 

  335. <td width="50%" class="tabledata">Radiation source: fine-focus
    336. 

  336. sealed tube</td>
    337. 

  337. <td width="50%" class="tabledata">2875 reflections with <i>I</i>
    338. 

  338. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    339. 

  339. </tr>
    340. 

  340. 

  341. <tr>
    342. 

  342. <td width="50%" class="tabledata">Monochromator: graphite</td>
    343. 

  343. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    344. 

  344. 0.044</td>
    345. 

  345. </tr>
    346. 

  346. 

  347. <tr>
    348. 

  348. <td width="50%" class="tabledata"><i>T</i> = 298(2) K</td>
    349. 

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

  350. 25.1º</td>
    351. 

  351. </tr>
    352. 

  352. 

  353. <tr>
    354. 

  354. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
    355. 

  355. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
    356. 

  356. 1.6º</td>
    357. 

  357. </tr>
    358. 

  358. 

  359. <tr>
    360. 

  360. <td width="50%" class="tabledata">Absorption correction:
    361. 

  361. multi-scan<br/>
    362. 

  362. (SADABS; Sheldrick, 2004)</td>
    363. 

  363. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>33?33</td>
    364. 

  364. </tr>
    365. 

  365. 

  366. <tr>
    367. 

  367. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.836,
    368. 

  368. <i>T</i><sub>max</sub> = 0.908</td>
    369. 

  369. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>12?12</td>
    370. 

  370. </tr>
    371. 

  371. 

  372. <tr>
    373. 

  373. <td width="50%" class="tabledata">11042 measured reflections</td>
    374. 

  374. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>21?21</td>
    375. 

  375. </tr>
    376. 

  376. </table>
    377. 

  377. 

  378. <!-- endtabledatatable -->
    379. 

  379. </div>
    380. 

  380. 

  381. <!-- endtablewrapdatacollectionlongdiv -->
    382. 

  382. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    383. 

  383. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    384. 

  384. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    385. 

  385. <colgroup span="2">
    386. 

  386. <col width="50%"/>
    387. 

  387. <col width="50%"/></colgroup>
    388. 

  388. 

  389. <tr>
    390. 

  390. <td width="50%" class="tabledata">Refinement on
    391. 

  391. <i>F</i><sup>2</sup></td>
    392. 

  392. <td width="50%" class="tabledata">Secondary atom site location:
    393. 

  393. difference Fourier map</td>
    394. 

  394. </tr>
    395. 

  395. 

  396. <tr>
    397. 

  397. <td width="50%" class="tabledata">Least-squares matrix: full</td>
    398. 

  398. <td width="50%" class="tabledata">Hydrogen site location: inferred
    399. 

  399. from neighbouring sites</td>
    400. 

  400. </tr>
    401. 

  401. 

  402. <tr>
    403. 

  403. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    404. 

  404. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    405. 

  405. 0.048</td>
    406. 

  406. <td width="50%" class="tabledata">H-atom parameters
    407. 

  407. constrained</td>
    408. 

  408. </tr>
    409. 

  409. 

  410. <tr>
    411. 

  411. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    412. 

  412. 0.134</td>
    413. 

  413. <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>
    414. 

  414. 2</sup>) + (0.0501<i>P</i>)<sup>2</sup> + 1.1196<i>P</i>]<br/>
    415. 

  415. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
    416. 

  416. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
    417. 

  417. </tr>
    418. 

  418. 

  419. <tr>
    420. 

  420. <td width="50%" class="tabledata"><i>S</i> = 1.08</td>
    421. 

  421. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.084</td>
    422. 

  422. </tr>
    423. 

  423. 

  424. <tr>
    425. 

  425. <td width="50%" class="tabledata">4315 reflections</td>
    426. 

  426. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.35 e
    427. 

  427. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    428. 

  428. </tr>
    429. 

  429. 

  430. <tr>
    431. 

  431. <td width="50%" class="tabledata">314 parameters</td>
    432. 

  432. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.36 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    433. 

  433. </tr>
    434. 

  434. 

  435. <tr>
    436. 

  436. <td width="50%" class="tabledata">Primary atom site location:
    437. 

  437. structure-invariant direct methods</td>
    438. 

  438. <td width="50%" class="tabledata">Extinction correction: none</td>
    439. 

  439. </tr>
    440. 

  440. </table>
    441. 

  441. 

  442. <!-- endtabledatatable -->
    443. 

  443. </div>
    444. 

  444. 

  445. <!-- endtablewraprefinementdatalongdiv -->
    446. 

  446. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    447. 

  447. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    448. 

  448. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    449. 

  449. <colgroup span="2">
    450. 

  450. <col width="50%"/>
    451. 

  451. <col width="50%"/></colgroup>
    452. 

  452. 

  453. <tr>
    454. 

  454. <td width="50%" class="tabledata">
    455. 

  455. [Ni(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)<sub>4</sub>](ClO<sub>4</sub>)<sub>
    456. 

  456. 2</sub>·2C<sub>2</sub>H<sub>6</sub>O</td>
    457. 

  457. <td width="50%" class="tabledata"><i>V</i> = 4852.6 (11)
    458. 

  458. Å<sup>3</sup></td>
    459. 

  459. </tr>
    460. 

  460. 

  461. <tr>
    462. 

  462. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    463. 

  463. 1034.55</td>
    464. 

  464. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
    465. 

  465. </tr>
    466. 

  466. 

  467. <tr>
    468. 

  468. <td width="50%" class="tabledata">Monoclinic,
    469. 

  469. <i>C</i>2/<i>c</i></td>
    470. 

  470. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
    471. 

  471. </tr>
    472. 

  472. 

  473. <tr>
    474. 

  474. <td width="50%" class="tabledata"><i>a</i> = 27.767 (4) Å</td>
    475. 

  475. <td width="50%" class="tabledata">µ = 0.58 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    476. 

  476. </tr>
    477. 

  477. 

  478. <tr>
    479. 

  479. <td width="50%" class="tabledata"><i>b</i> = 10.7067 (14)
    480. 

  480. Å</td>
    481. 

  481. <td width="50%" class="tabledata"><i>T</i> = 298 (2) K</td>
    482. 

  482. </tr>
    483. 

  483. 

  484. <tr>
    485. 

  485. <td width="50%" class="tabledata"><i>c</i> = 18.144 (2) Å</td>
    486. 

  486. <td width="50%" class="tabledata">0.32 × 0.22 × 0.17
    487. 

  487. mm</td>
    488. 

  488. </tr>
    489. 

  489. 

  490. <tr>
    491. 

  491. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 115.891 (9)º</td>
    492. 

  492. <td width="50%" class="tabledata"/>
    493. 

  493. </tr>
    494. 

  494. </table>
    495. 

  495. 

  496. <!-- endtabledatatable -->
    497. 

  497. </div>
    498. 

  498. 

  499. <!-- endtablewrapcrystaldatashortdiv -->
    500. 

  500. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    501. 

  501. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    502. 

  502. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    503. 

  503. <colgroup span="2">
    504. 

  504. <col width="50%"/>
    505. 

  505. <col width="50%"/></colgroup>
    506. 

  506. 

  507. <tr>
    508. 

  508. <td width="50%" class="tabledata">Bruker APEXII area-detector<br/>
    509. 

  509. diffractometer</td>
    510. 

  510. <td width="50%" class="tabledata">4315 independent reflections</td>
    511. 

  511. </tr>
    512. 

  512. 

  513. <tr>
    514. 

  514. <td width="50%" class="tabledata">Absorption correction:
    515. 

  515. multi-scan<br/>
    516. 

  516. (SADABS; Sheldrick, 2004)</td>
    517. 

  517. <td width="50%" class="tabledata">2875 reflections with <i>I</i>
    518. 

  518. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    519. 

  519. </tr>
    520. 

  520. 

  521. <tr>
    522. 

  522. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.836,
    523. 

  523. <i>T</i><sub>max</sub> = 0.908</td>
    524. 

  524. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    525. 

  525. 0.044</td>
    526. 

  526. </tr>
    527. 

  527. 

  528. <tr>
    529. 

  529. <td width="50%" class="tabledata">11042 measured reflections</td>
    530. 

  530. <td width="50%" class="tabledata"/>
    531. 

  531. </tr>
    532. 

  532. </table>
    533. 

  533. 

  534. <!-- endtabledatatable -->
    535. 

  535. </div>
    536. 

  536. 

  537. <!-- endtablewrapdatacollectionshortdiv -->
    538. 

  538. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    539. 

  539. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    540. 

  540. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    541. 

  541. <colgroup span="2">
    542. 

  542. <col width="50%"/>
    543. 

  543. <col width="50%"/></colgroup>
    544. 

  544. 

  545. <tr>
    546. 

  546. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    547. 

  547. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    548. 

  548. 0.048</td>
    549. 

  549. <td width="50%" class="tabledata">314 parameters</td>
    550. 

  550. </tr>
    551. 

  551. 

  552. <tr>
    553. 

  553. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    554. 

  554. 0.134</td>
    555. 

  555. <td width="50%" class="tabledata">H-atom parameters
    556. 

  556. constrained</td>
    557. 

  557. </tr>
    558. 

  558. 

  559. <tr>
    560. 

  560. <td width="50%" class="tabledata"><i>S</i> = 1.08</td>
    561. 

  561. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.35 e
    562. 

  562. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    563. 

  563. </tr>
    564. 

  564. 

  565. <tr>
    566. 

  566. <td width="50%" class="tabledata">4315 reflections</td>
    567. 

  567. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.36 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    568. 

  568. </tr>
    569. 

  569. </table>
    570. 

  570. 

  571. <!-- endtabledatatable -->
    572. 

  572. </div>
    573. 

  573. 

  574. <!-- endtablewraprefinementdatashortdiv -->
    575. 

  575. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    576. 

  576. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    577. 

  577. <table style="table-layout:fixed" width="100%" class="tabledata">
    578. 

  578. <tr>
    579. 

  579. <td class="tabledata">
    580. 

  580. <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
    581. 

  581. dihedral angle between two l.s. planes) are estimated using the
    582. 

  582. full covariance matrix. The cell e.s.d.'s are taken into
    583. 

  583. account individually in the estimation of e.s.d.'s in
    584. 

  584. distances, angles and torsion angles; correlations between
    585. 

  585. e.s.d.'s in cell parameters are only used when they are defined
    586. 

  586. by crystal symmetry. An approximate (isotropic) treatment of cell
    587. 

  587. e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    588. 

  588. planes.</p>
    589. 

  589. </td>
    590. 

  590. </tr>
    591. 

  591. 

  592. <tr>
    593. 

  593. <td class="tabledata">
    594. 

  594. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
    595. 

  595. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
    596. 

  596. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
    597. 

  597. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
    598. 

  598. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
    599. 

  599. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
    600. 

  600. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
    601. 

  601. not relevant to the choice of reflections for refinement.
    602. 

  602. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
    603. 

  603. about twice as large as those based on <i>F</i>, and <i>R</i>-
    604. 

  604. factors based on ALL data will be even larger.</p>
    605. 

  605. </td>
    606. 

  606. </tr>
    607. 

  607. </table>
    608. 

  608. </div>
    609. 

  609. 

  610. <!-- endspecialdetailsdiv -->
    611. 

  611. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    612. 

  612. equivalent isotropic displacement parameters
    613. 

  613. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    614. 

  614. <!-- endtoplinkspan -->
    615. 

  615. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    616. 

  616. <tr>
    617. 

  617. <td class="tabledata"/>
    618. 

  618. <td class="tabledata"><i>x</i></td>
    619. 

  619. <td class="tabledata"><i>y</i></td>
    620. 

  620. <td class="tabledata"><i>z</i></td>
    621. 

  621. <td class="tabledata">
    622. 

  622. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    623. 

  623. <td class="tabledata"/>
    624. 

  624. </tr>
    625. 

  625. 

  626. <tr>
    627. 

  627. <td class="tabledata">Ni1</td>
    628. 

  628. <td class="tabledata">0.5000</td>
    629. 

  629. <td class="tabledata">0.23720 (5)</td>
    630. 

  630. <td class="tabledata">0.7500</td>
    631. 

  631. <td class="tabledata">0.0397 (2)</td>
    632. 

  632. <td class="tabledata"/>
    633. 

  633. </tr>
    634. 

  634. 

  635. <tr>
    636. 

  636. <td class="tabledata">N1</td>
    637. 

  637. <td class="tabledata">0.54118 (10)</td>
    638. 

  638. <td class="tabledata">0.1032 (2)</td>
    639. 

  639. <td class="tabledata">0.72421 (16)</td>
    640. 

  640. <td class="tabledata">0.0455 (6)</td>
    641. 

  641. <td class="tabledata"/>
    642. 

  642. </tr>
    643. 

  643. 

  644. <tr>
    645. 

  645. <td class="tabledata">N2</td>
    646. 

  646. <td class="tabledata">0.60983 (11)</td>
    647. 

  647. <td class="tabledata"><span style="font-family:Times">?</span>0.1938 (3)</td>
    648. 

  648. <td class="tabledata">0.80972 (17)</td>
    649. 

  649. <td class="tabledata">0.0586 (8)</td>
    650. 

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

  651. </tr>
    652. 

  652. 

  653. <tr>
    654. 

  654. <td class="tabledata">H2</td>
    655. 

  655. <td class="tabledata">0.6337</td>
    656. 

  656. <td class="tabledata"><span style="font-family:Times">?</span>0.2349</td>
    657. 

  657. <td class="tabledata">0.8016</td>
    658. 

  658. <td class="tabledata">0.070*</td>
    659. 

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

  660. </tr>
    661. 

  661. 

  662. <tr>
    663. 

  663. <td class="tabledata">N3</td>
    664. 

  664. <td class="tabledata">0.56191 (11)</td>
    665. 

  665. <td class="tabledata"><span style="font-family:Times">?</span>0.1786 (3)</td>
    666. 

  666. <td class="tabledata">0.88745 (18)</td>
    667. 

  667. <td class="tabledata">0.0577 (7)</td>
    668. 

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

  669. </tr>
    670. 

  670. 

  671. <tr>
    672. 

  672. <td class="tabledata">N4</td>
    673. 

  673. <td class="tabledata">0.54239 (10)</td>
    674. 

  674. <td class="tabledata">0.3700 (2)</td>
    675. 

  675. <td class="tabledata">0.72509 (16)</td>
    676. 

  676. <td class="tabledata">0.0438 (6)</td>
    677. 

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

  678. </tr>
    679. 

  679. 

  680. <tr>
    681. 

  681. <td class="tabledata">N5</td>
    682. 

  682. <td class="tabledata">0.68140 (10)</td>
    683. 

  683. <td class="tabledata">0.4606 (3)</td>
    684. 

  684. <td class="tabledata">0.79766 (17)</td>
    685. 

  685. <td class="tabledata">0.0550 (7)</td>
    686. 

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

  687. </tr>
    688. 

  688. 

  689. <tr>
    690. 

  690. <td class="tabledata">H5B</td>
    691. 

  691. <td class="tabledata">0.6945</td>
    692. 

  692. <td class="tabledata">0.3923</td>
    693. 

  693. <td class="tabledata">0.8237</td>
    694. 

  694. <td class="tabledata">0.066*</td>
    695. 

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

  696. </tr>
    697. 

  697. 

  698. <tr>
    699. 

  699. <td class="tabledata">N6</td>
    700. 

  700. <td class="tabledata">0.69860 (11)</td>
    701. 

  701. <td class="tabledata">0.6684 (3)</td>
    702. 

  702. <td class="tabledata">0.77848 (18)</td>
    703. 

  703. <td class="tabledata">0.0574 (7)</td>
    704. 

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

  705. </tr>
    706. 

  706. 

  707. <tr>
    708. 

  708. <td class="tabledata">C1</td>
    709. 

  709. <td class="tabledata">0.56303 (12)</td>
    710. 

  710. <td class="tabledata">0.0085 (3)</td>
    711. 

  711. <td class="tabledata">0.77601 (19)</td>
    712. 

  712. <td class="tabledata">0.0456 (8)</td>
    713. 

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

  714. </tr>
    715. 

  715. 

  716. <tr>
    717. 

  717. <td class="tabledata">H1</td>
    718. 

  718. <td class="tabledata">0.5621</td>
    719. 

  719. <td class="tabledata">0.0104</td>
    720. 

  720. <td class="tabledata">0.8267</td>
    721. 

  721. <td class="tabledata">0.055*</td>
    722. 

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

  723. </tr>
    724. 

  724. 

  725. <tr>
    726. 

  726. <td class="tabledata">C2</td>
    727. 

  727. <td class="tabledata">0.58706 (13)</td>
    728. 

  728. <td class="tabledata"><span style="font-family:Times">?</span>0.0930 (3)</td>
    729. 

  729. <td class="tabledata">0.7574 (2)</td>
    730. 

  730. <td class="tabledata">0.0474 (8)</td>
    731. 

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

  732. </tr>
    733. 

  733. 

  734. <tr>
    735. 

  735. <td class="tabledata">C3</td>
    736. 

  736. <td class="tabledata">0.58891 (14)</td>
    737. 

  737. <td class="tabledata"><span style="font-family:Times">?</span>0.0912 (3)</td>
    738. 

  738. <td class="tabledata">0.6822 (2)</td>
    739. 

  739. <td class="tabledata">0.0547 (9)</td>
    740. 

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

  741. </tr>
    742. 

  742. 

  743. <tr>
    744. 

  744. <td class="tabledata">H3</td>
    745. 

  745. <td class="tabledata">0.6051</td>
    746. 

  746. <td class="tabledata"><span style="font-family:Times">?</span>0.1566</td>
    747. 

  747. <td class="tabledata">0.6677</td>
    748. 

  748. <td class="tabledata">0.066*</td>
    749. 

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

  750. </tr>
    751. 

  751. 

  752. <tr>
    753. 

  753. <td class="tabledata">C4</td>
    754. 

  754. <td class="tabledata">0.56711 (14)</td>
    755. 

  755. <td class="tabledata">0.0061 (3)</td>
    756. 

  756. <td class="tabledata">0.6297 (2)</td>
    757. 

  757. <td class="tabledata">0.0565 (9)</td>
    758. 

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

  759. </tr>
    760. 

  760. 

  761. <tr>
    762. 

  762. <td class="tabledata">H4</td>
    763. 

  763. <td class="tabledata">0.5684</td>
    764. 

  764. <td class="tabledata">0.0073</td>
    765. 

  765. <td class="tabledata">0.5794</td>
    766. 

  766. <td class="tabledata">0.068*</td>
    767. 

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

  768. </tr>
    769. 

  769. 

  770. <tr>
    771. 

  771. <td class="tabledata">C5</td>
    772. 

  772. <td class="tabledata">0.54302 (13)</td>
    773. 

  773. <td class="tabledata">0.1029 (3)</td>
    774. 

  774. <td class="tabledata">0.6514 (2)</td>
    775. 

  775. <td class="tabledata">0.0515 (8)</td>
    776. 

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

  777. </tr>
    778. 

  778. 

  779. <tr>
    780. 

  780. <td class="tabledata">H5</td>
    781. 

  781. <td class="tabledata">0.5279</td>
    782. 

  782. <td class="tabledata">0.1687</td>
    783. 

  783. <td class="tabledata">0.6152</td>
    784. 

  784. <td class="tabledata">0.062*</td>
    785. 

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

  786. </tr>
    787. 

  787. 

  788. <tr>
    789. 

  789. <td class="tabledata">C6</td>
    790. 

  790. <td class="tabledata">0.59913 (15)</td>
    791. 

  791. <td class="tabledata"><span style="font-family:Times">?</span>0.2364 (3)</td>
    792. 

  792. <td class="tabledata">0.8729 (2)</td>
    793. 

  793. <td class="tabledata">0.0544 (9)</td>
    794. 

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

  795. </tr>
    796. 

  796. 

  797. <tr>
    798. 

  798. <td class="tabledata">C7</td>
    799. 

  799. <td class="tabledata">0.62701 (16)</td>
    800. 

  800. <td class="tabledata"><span style="font-family:Times">?</span>0.3403 (4)</td>
    801. 

  801. <td class="tabledata">0.9173 (2)</td>
    802. 

  802. <td class="tabledata">0.0682 (11)</td>
    803. 

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

  804. </tr>
    805. 

  805. 

  806. <tr>
    807. 

  807. <td class="tabledata">H7</td>
    808. 

  808. <td class="tabledata">0.6529</td>
    809. 

  809. <td class="tabledata"><span style="font-family:Times">?</span>0.3791</td>
    810. 

  810. <td class="tabledata">0.9058</td>
    811. 

  811. <td class="tabledata">0.082*</td>
    812. 

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

  813. </tr>
    814. 

  814. 

  815. <tr>
    816. 

  816. <td class="tabledata">C8</td>
    817. 

  817. <td class="tabledata">0.61504 (17)</td>
    818. 

  818. <td class="tabledata"><span style="font-family:Times">?</span>0.3838 (4)</td>
    819. 

  819. <td class="tabledata">0.9787 (2)</td>
    820. 

  820. <td class="tabledata">0.0757 (11)</td>
    821. 

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

  822. </tr>
    823. 

  823. 

  824. <tr>
    825. 

  825. <td class="tabledata">H8</td>
    826. 

  826. <td class="tabledata">0.6324</td>
    827. 

  827. <td class="tabledata"><span style="font-family:Times">?</span>0.4540</td>
    828. 

  828. <td class="tabledata">1.0089</td>
    829. 

  829. <td class="tabledata">0.091*</td>
    830. 

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

  831. </tr>
    832. 

  832. 

  833. <tr>
    834. 

  834. <td class="tabledata">C9</td>
    835. 

  835. <td class="tabledata">0.57742 (17)</td>
    836. 

  836. <td class="tabledata"><span style="font-family:Times">?</span>0.3231 (4)</td>
    837. 

  837. <td class="tabledata">0.9951 (2)</td>
    838. 

  838. <td class="tabledata">0.0720 (11)</td>
    839. 

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

  840. </tr>
    841. 

  841. 

  842. <tr>
    843. 

  843. <td class="tabledata">H9</td>
    844. 

  844. <td class="tabledata">0.5692</td>
    845. 

  845. <td class="tabledata"><span style="font-family:Times">?</span>0.3502</td>
    846. 

  846. <td class="tabledata">1.0369</td>
    847. 

  847. <td class="tabledata">0.086*</td>
    848. 

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

  849. </tr>
    850. 

  850. 

  851. <tr>
    852. 

  852. <td class="tabledata">C10</td>
    853. 

  853. <td class="tabledata">0.55247 (15)</td>
    854. 

  854. <td class="tabledata"><span style="font-family:Times">?</span>0.2224 (4)</td>
    855. 

  855. <td class="tabledata">0.9489 (2)</td>
    856. 

  856. <td class="tabledata">0.0643 (10)</td>
    857. 

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

  858. </tr>
    859. 

  859. 

  860. <tr>
    861. 

  861. <td class="tabledata">H10</td>
    862. 

  862. <td class="tabledata">0.5272</td>
    863. 

  863. <td class="tabledata"><span style="font-family:Times">?</span>0.1812</td>
    864. 

  864. <td class="tabledata">0.9606</td>
    865. 

  865. <td class="tabledata">0.077*</td>
    866. 

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

  867. </tr>
    868. 

  868. 

  869. <tr>
    870. 

  870. <td class="tabledata">C11</td>
    871. 

  871. <td class="tabledata">0.59564 (12)</td>
    872. 

  872. <td class="tabledata">0.3773 (3)</td>
    873. 

  873. <td class="tabledata">0.76688 (19)</td>
    874. 

  874. <td class="tabledata">0.0437 (7)</td>
    875. 

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

  876. </tr>
    877. 

  877. 

  878. <tr>
    879. 

  879. <td class="tabledata">H11</td>
    880. 

  880. <td class="tabledata">0.6127</td>
    881. 

  881. <td class="tabledata">0.3229</td>
    882. 

  882. <td class="tabledata">0.8106</td>
    883. 

  883. <td class="tabledata">0.052*</td>
    884. 

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

  885. </tr>
    886. 

  886. 

  887. <tr>
    888. 

  888. <td class="tabledata">C12</td>
    889. 

  889. <td class="tabledata">0.62665 (12)</td>
    890. 

  890. <td class="tabledata">0.4614 (3)</td>
    891. 

  891. <td class="tabledata">0.74861 (19)</td>
    892. 

  892. <td class="tabledata">0.0426 (7)</td>
    893. 

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

  894. </tr>
    895. 

  895. 

  896. <tr>
    897. 

  897. <td class="tabledata">C13</td>
    898. 

  898. <td class="tabledata">0.60115 (12)</td>
    899. 

  899. <td class="tabledata">0.5367 (3)</td>
    900. 

  900. <td class="tabledata">0.6812 (2)</td>
    901. 

  901. <td class="tabledata">0.0477 (8)</td>
    902. 

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

  903. </tr>
    904. 

  904. 

  905. <tr>
    906. 

  906. <td class="tabledata">H13</td>
    907. 

  907. <td class="tabledata">0.6208</td>
    908. 

  908. <td class="tabledata">0.5904</td>
    909. 

  909. <td class="tabledata">0.6645</td>
    910. 

  910. <td class="tabledata">0.057*</td>
    911. 

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

  912. </tr>
    913. 

  913. 

  914. <tr>
    915. 

  915. <td class="tabledata">C14</td>
    916. 

  916. <td class="tabledata">0.54629 (13)</td>
    917. 

  917. <td class="tabledata">0.5316 (3)</td>
    918. 

  918. <td class="tabledata">0.6387 (2)</td>
    919. 

  919. <td class="tabledata">0.0525 (8)</td>
    920. 

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

  921. </tr>
    922. 

  922. 

  923. <tr>
    924. 

  924. <td class="tabledata">H14</td>
    925. 

  925. <td class="tabledata">0.5285</td>
    926. 

  926. <td class="tabledata">0.5841</td>
    927. 

  927. <td class="tabledata">0.5942</td>
    928. 

  928. <td class="tabledata">0.063*</td>
    929. 

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

  930. </tr>
    931. 

  931. 

  932. <tr>
    933. 

  933. <td class="tabledata">C15</td>
    934. 

  934. <td class="tabledata">0.51777 (13)</td>
    935. 

  935. <td class="tabledata">0.4489 (3)</td>
    936. 

  936. <td class="tabledata">0.6622 (2)</td>
    937. 

  937. <td class="tabledata">0.0515 (8)</td>
    938. 

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

  939. </tr>
    940. 

  940. 

  941. <tr>
    942. 

  942. <td class="tabledata">H15</td>
    943. 

  943. <td class="tabledata">0.4806</td>
    944. 

  944. <td class="tabledata">0.4475</td>
    945. 

  945. <td class="tabledata">0.6339</td>
    946. 

  946. <td class="tabledata">0.062*</td>
    947. 

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

  948. </tr>
    949. 

  949. 

  950. <tr>
    951. 

  951. <td class="tabledata">C16</td>
    952. 

  952. <td class="tabledata">0.71742 (12)</td>
    953. 

  953. <td class="tabledata">0.5563 (3)</td>
    954. 

  954. <td class="tabledata">0.8097 (2)</td>
    955. 

  955. <td class="tabledata">0.0480 (8)</td>
    956. 

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

  957. </tr>
    958. 

  958. 

  959. <tr>
    960. 

  960. <td class="tabledata">C17</td>
    961. 

  961. <td class="tabledata">0.77153 (13)</td>
    962. 

  962. <td class="tabledata">0.5330 (4)</td>
    963. 

  963. <td class="tabledata">0.8563 (2)</td>
    964. 

  964. <td class="tabledata">0.0653 (10)</td>
    965. 

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

  966. </tr>
    967. 

  967. 

  968. <tr>
    969. 

  969. <td class="tabledata">H17</td>
    970. 

  970. <td class="tabledata">0.7835</td>
    971. 

  971. <td class="tabledata">0.4542</td>
    972. 

  972. <td class="tabledata">0.8784</td>
    973. 

  973. <td class="tabledata">0.078*</td>
    974. 

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

  975. </tr>
    976. 

  976. 

  977. <tr>
    978. 

  978. <td class="tabledata">C18</td>
    979. 

  979. <td class="tabledata">0.80698 (16)</td>
    980. 

  980. <td class="tabledata">0.6289 (5)</td>
    981. 

  981. <td class="tabledata">0.8690 (3)</td>
    982. 

  982. <td class="tabledata">0.0827 (13)</td>
    983. 

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

  984. </tr>
    985. 

  985. 

  986. <tr>
    987. 

  987. <td class="tabledata">H18</td>
    988. 

  988. <td class="tabledata">0.8434</td>
    989. 

  989. <td class="tabledata">0.6163</td>
    990. 

  990. <td class="tabledata">0.9007</td>
    991. 

  991. <td class="tabledata">0.099*</td>
    992. 

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

  993. </tr>
    994. 

  994. 

  995. <tr>
    996. 

  996. <td class="tabledata">C19</td>
    997. 

  997. <td class="tabledata">0.78839 (18)</td>
    998. 

  998. <td class="tabledata">0.7437 (4)</td>
    999. 

  999. <td class="tabledata">0.8349 (3)</td>
    1000. 

  1000. <td class="tabledata">0.0815 (13)</td>
    1001. 

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

  1002. </tr>
    1003. 

  1003. 

  1004. <tr>
    1005. 

  1005. <td class="tabledata">H19</td>
    1006. 

  1006. <td class="tabledata">0.8118</td>
    1007. 

  1007. <td class="tabledata">0.8094</td>
    1008. 

  1008. <td class="tabledata">0.8415</td>
    1009. 

  1009. <td class="tabledata">0.098*</td>
    1010. 

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

  1011. </tr>
    1012. 

  1012. 

  1013. <tr>
    1014. 

  1014. <td class="tabledata">C20</td>
    1015. 

  1015. <td class="tabledata">0.73503 (16)</td>
    1016. 

  1016. <td class="tabledata">0.7584 (4)</td>
    1017. 

  1017. <td class="tabledata">0.7913 (3)</td>
    1018. 

  1018. <td class="tabledata">0.0701 (11)</td>
    1019. 

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

  1020. </tr>
    1021. 

  1021. 

  1022. <tr>
    1023. 

  1023. <td class="tabledata">H20</td>
    1024. 

  1024. <td class="tabledata">0.7226</td>
    1025. 

  1025. <td class="tabledata">0.8366</td>
    1026. 

  1026. <td class="tabledata">0.7686</td>
    1027. 

  1027. <td class="tabledata">0.084*</td>
    1028. 

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

  1029. </tr>
    1030. 

  1030. 

  1031. <tr>
    1032. 

  1032. <td class="tabledata">Cl1</td>
    1033. 

  1033. <td class="tabledata">0.39899 (4)</td>
    1034. 

  1034. <td class="tabledata">0.22782 (8)</td>
    1035. 

  1035. <td class="tabledata">0.51603 (5)</td>
    1036. 

  1036. <td class="tabledata">0.0580 (3)</td>
    1037. 

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

  1038. </tr>
    1039. 

  1039. 

  1040. <tr>
    1041. 

  1041. <td class="tabledata">O1</td>
    1042. 

  1042. <td class="tabledata">0.42456 (13)</td>
    1043. 

  1043. <td class="tabledata">0.2385 (3)</td>
    1044. 

  1044. <td class="tabledata">0.60132 (16)</td>
    1045. 

  1045. <td class="tabledata">0.0903 (10)</td>
    1046. 

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

  1047. </tr>
    1048. 

  1048. 

  1049. <tr>
    1050. 

  1050. <td class="tabledata">O2</td>
    1051. 

  1051. <td class="tabledata">0.43498 (15)</td>
    1052. 

  1052. <td class="tabledata">0.2706 (3)</td>
    1053. 

  1053. <td class="tabledata">0.4854 (2)</td>
    1054. 

  1054. <td class="tabledata">0.1180 (13)</td>
    1055. 

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

  1056. </tr>
    1057. 

  1057. 

  1058. <tr>
    1059. 

  1059. <td class="tabledata">O3</td>
    1060. 

  1060. <td class="tabledata">0.38628 (16)</td>
    1061. 

  1061. <td class="tabledata">0.1017 (3)</td>
    1062. 

  1062. <td class="tabledata">0.4956 (2)</td>
    1063. 

  1063. <td class="tabledata">0.1268 (14)</td>
    1064. 

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

  1065. </tr>
    1066. 

  1066. 

  1067. <tr>
    1068. 

  1068. <td class="tabledata">O4</td>
    1069. 

  1069. <td class="tabledata">0.35263 (17)</td>
    1070. 

  1070. <td class="tabledata">0.2973 (5)</td>
    1071. 

  1071. <td class="tabledata">0.4863 (4)</td>
    1072. 

  1072. <td class="tabledata">0.196 (2)</td>
    1073. 

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

  1074. </tr>
    1075. 

  1075. 

  1076. <tr>
    1077. 

  1077. <td class="tabledata">O5</td>
    1078. 

  1078. <td class="tabledata">0.7269 (3)</td>
    1079. 

  1079. <td class="tabledata">0.2376 (3)</td>
    1080. 

  1080. <td class="tabledata">0.8974 (3)</td>
    1081. 

  1081. <td class="tabledata">0.166 (2)</td>
    1082. 

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

  1083. </tr>
    1084. 

  1084. 

  1085. <tr>
    1086. 

  1086. <td class="tabledata">H5A</td>
    1087. 

  1087. <td class="tabledata">0.7075</td>
    1088. 

  1088. <td class="tabledata">0.2571</td>
    1089. 

  1089. <td class="tabledata">0.9190</td>
    1090. 

  1090. <td class="tabledata">0.249*</td>
    1091. 

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

  1092. </tr>
    1093. 

  1093. 

  1094. <tr>
    1095. 

  1095. <td class="tabledata">C21</td>
    1096. 

  1096. <td class="tabledata">0.7270 (3)</td>
    1097. 

  1097. <td class="tabledata">0.0252 (6)</td>
    1098. 

  1098. <td class="tabledata">0.9344 (4)</td>
    1099. 

  1099. <td class="tabledata">0.143 (2)</td>
    1100. 

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

  1101. </tr>
    1102. 

  1102. 

  1103. <tr>
    1104. 

  1104. <td class="tabledata">H21A</td>
    1105. 

  1105. <td class="tabledata">0.7532</td>
    1106. 

  1106. <td class="tabledata">0.0553</td>
    1107. 

  1107. <td class="tabledata">0.9863</td>
    1108. 

  1108. <td class="tabledata">0.215*</td>
    1109. 

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

  1110. </tr>
    1111. 

  1111. 

  1112. <tr>
    1113. 

  1113. <td class="tabledata">H21B</td>
    1114. 

  1114. <td class="tabledata">0.7396</td>
    1115. 

  1115. <td class="tabledata"><span style="font-family:Times">?</span>0.0506</td>
    1116. 

  1116. <td class="tabledata">0.9206</td>
    1117. 

  1117. <td class="tabledata">0.215*</td>
    1118. 

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

  1119. </tr>
    1120. 

  1120. 

  1121. <tr>
    1122. 

  1122. <td class="tabledata">H21C</td>
    1123. 

  1123. <td class="tabledata">0.6940</td>
    1124. 

  1124. <td class="tabledata">0.0094</td>
    1125. 

  1125. <td class="tabledata">0.9378</td>
    1126. 

  1126. <td class="tabledata">0.215*</td>
    1127. 

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

  1128. </tr>
    1129. 

  1129. 

  1130. <tr>
    1131. 

  1131. <td class="tabledata">C22</td>
    1132. 

  1132. <td class="tabledata">0.7186 (3)</td>
    1133. 

  1133. <td class="tabledata">0.1150 (6)</td>
    1134. 

  1134. <td class="tabledata">0.8741 (4)</td>
    1135. 

  1135. <td class="tabledata">0.151 (3)</td>
    1136. 

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

  1137. </tr>
    1138. 

  1138. 

  1139. <tr>
    1140. 

  1140. <td class="tabledata">H22A</td>
    1141. 

  1141. <td class="tabledata">0.7416</td>
    1142. 

  1142. <td class="tabledata">0.0948</td>
    1143. 

  1143. <td class="tabledata">0.8482</td>
    1144. 

  1144. <td class="tabledata">0.181*</td>
    1145. 

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

  1146. </tr>
    1147. 

  1147. 

  1148. <tr>
    1149. 

  1149. <td class="tabledata">H22B</td>
    1150. 

  1150. <td class="tabledata">0.6819</td>
    1151. 

  1151. <td class="tabledata">0.1068</td>
    1152. 

  1152. <td class="tabledata">0.8327</td>
    1153. 

  1153. <td class="tabledata">0.181*</td>
    1154. 

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

  1155. </tr>
    1156. 

  1156. </table>
    1157. 

  1157. </div>
    1158. 

  1158. 

  1159. <!-- endtablewrapcoordsdiv -->
    1160. 

  1160. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
    1161. 

  1161. displacement parameters (Å<sup>2</sup>)</span>
    1162. 

  1162. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    1163. 

  1163. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1164. 

  1164. <tr>
    1165. 

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

  1166. <td class="tabledata"><i>U</i><sup>11</sup></td>
    1167. 

  1167. <td class="tabledata"><i>U</i><sup>22</sup></td>
    1168. 

  1168. <td class="tabledata"><i>U</i><sup>33</sup></td>
    1169. 

  1169. <td class="tabledata"><i>U</i><sup>12</sup></td>
    1170. 

  1170. <td class="tabledata"><i>U</i><sup>13</sup></td>
    1171. 

  1171. <td class="tabledata"><i>U</i><sup>23</sup></td>
    1172. 

  1172. </tr>
    1173. 

  1173. 

  1174. <tr>
    1175. 

  1175. <td class="tabledata">Ni1</td>
    1176. 

  1176. <td class="tabledata">0.0470 (3)</td>
    1177. 

  1177. <td class="tabledata">0.0271 (3)</td>
    1178. 

  1178. <td class="tabledata">0.0562 (4)</td>
    1179. 

  1179. <td class="tabledata">0.000</td>
    1180. 

  1180. <td class="tabledata">0.0329 (3)</td>
    1181. 

  1181. <td class="tabledata">0.000</td>
    1182. 

  1182. </tr>
    1183. 

  1183. 

  1184. <tr>
    1185. 

  1185. <td class="tabledata">N1</td>
    1186. 

  1186. <td class="tabledata">0.0539 (16)</td>
    1187. 

  1187. <td class="tabledata">0.0367 (15)</td>
    1188. 

  1188. <td class="tabledata">0.0564 (16)</td>
    1189. 

  1189. <td class="tabledata">0.0018 (12)</td>
    1190. 

  1190. <td class="tabledata">0.0340 (14)</td>
    1191. 

  1191. <td class="tabledata">0.0022 (13)</td>
    1192. 

  1192. </tr>
    1193. 

  1193. 

  1194. <tr>
    1195. 

  1195. <td class="tabledata">N2</td>
    1196. 

  1196. <td class="tabledata">0.070 (2)</td>
    1197. 

  1197. <td class="tabledata">0.0493 (17)</td>
    1198. 

  1198. <td class="tabledata">0.0644 (19)</td>
    1199. 

  1199. <td class="tabledata">0.0226 (15)</td>
    1200. 

  1200. <td class="tabledata">0.0365 (17)</td>
    1201. 

  1201. <td class="tabledata">0.0081 (15)</td>
    1202. 

  1202. </tr>
    1203. 

  1203. 

  1204. <tr>
    1205. 

  1205. <td class="tabledata">N3</td>
    1206. 

  1206. <td class="tabledata">0.0660 (19)</td>
    1207. 

  1207. <td class="tabledata">0.0489 (18)</td>
    1208. 

  1208. <td class="tabledata">0.0645 (19)</td>
    1209. 

  1209. <td class="tabledata">0.0046 (14)</td>
    1210. 

  1210. <td class="tabledata">0.0344 (17)</td>
    1211. 

  1211. <td class="tabledata">0.0068 (15)</td>
    1212. 

  1212. </tr>
    1213. 

  1213. 

  1214. <tr>
    1215. 

  1215. <td class="tabledata">N4</td>
    1216. 

  1216. <td class="tabledata">0.0470 (16)</td>
    1217. 

  1217. <td class="tabledata">0.0328 (14)</td>
    1218. 

  1218. <td class="tabledata">0.0556 (16)</td>
    1219. 

  1219. <td class="tabledata">0.0043 (12)</td>
    1220. 

  1220. <td class="tabledata">0.0261 (14)</td>
    1221. 

  1221. <td class="tabledata">0.0038 (13)</td>
    1222. 

  1222. </tr>
    1223. 

  1223. 

  1224. <tr>
    1225. 

  1225. <td class="tabledata">N5</td>
    1226. 

  1226. <td class="tabledata">0.0428 (16)</td>
    1227. 

  1227. <td class="tabledata">0.0420 (16)</td>
    1228. 

  1228. <td class="tabledata">0.071 (2)</td>
    1229. 

  1229. <td class="tabledata">0.0045 (12)</td>
    1230. 

  1230. <td class="tabledata">0.0166 (15)</td>
    1231. 

  1231. <td class="tabledata">0.0154 (14)</td>
    1232. 

  1232. </tr>
    1233. 

  1233. 

  1234. <tr>
    1235. 

  1235. <td class="tabledata">N6</td>
    1236. 

  1236. <td class="tabledata">0.0506 (17)</td>
    1237. 

  1237. <td class="tabledata">0.0438 (18)</td>
    1238. 

  1238. <td class="tabledata">0.073 (2)</td>
    1239. 

  1239. <td class="tabledata"><span style="font-family:Times">?</span>0.0016 (14)</td>
    1240. 

  1240. <td class="tabledata">0.0221 (16)</td>
    1241. 

  1241. <td class="tabledata">0.0044 (15)</td>
    1242. 

  1242. </tr>
    1243. 

  1243. 

  1244. <tr>
    1245. 

  1245. <td class="tabledata">C1</td>
    1246. 

  1246. <td class="tabledata">0.057 (2)</td>
    1247. 

  1247. <td class="tabledata">0.0342 (17)</td>
    1248. 

  1248. <td class="tabledata">0.0531 (19)</td>
    1249. 

  1249. <td class="tabledata">0.0017 (15)</td>
    1250. 

  1250. <td class="tabledata">0.0311 (17)</td>
    1251. 

  1251. <td class="tabledata">0.0019 (16)</td>
    1252. 

  1252. </tr>
    1253. 

  1253. 

  1254. <tr>
    1255. 

  1255. <td class="tabledata">C2</td>
    1256. 

  1256. <td class="tabledata">0.0508 (19)</td>
    1257. 

  1257. <td class="tabledata">0.0390 (18)</td>
    1258. 

  1258. <td class="tabledata">0.058 (2)</td>
    1259. 

  1259. <td class="tabledata">0.0035 (15)</td>
    1260. 

  1260. <td class="tabledata">0.0285 (17)</td>
    1261. 

  1261. <td class="tabledata"><span style="font-family:Times">?</span>0.0007 (16)</td>
    1262. 

  1262. </tr>
    1263. 

  1263. 

  1264. <tr>
    1265. 

  1265. <td class="tabledata">C3</td>
    1266. 

  1266. <td class="tabledata">0.065 (2)</td>
    1267. 

  1267. <td class="tabledata">0.046 (2)</td>
    1268. 

  1268. <td class="tabledata">0.064 (2)</td>
    1269. 

  1269. <td class="tabledata">0.0063 (17)</td>
    1270. 

  1270. <td class="tabledata">0.0384 (19)</td>
    1271. 

  1271. <td class="tabledata"><span style="font-family:Times">?</span>0.0056 (18)</td>
    1272. 

  1272. </tr>
    1273. 

  1273. 

  1274. <tr>
    1275. 

  1275. <td class="tabledata">C4</td>
    1276. 

  1276. <td class="tabledata">0.072 (2)</td>
    1277. 

  1277. <td class="tabledata">0.052 (2)</td>
    1278. 

  1278. <td class="tabledata">0.059 (2)</td>
    1279. 

  1279. <td class="tabledata">0.0061 (18)</td>
    1280. 

  1280. <td class="tabledata">0.041 (2)</td>
    1281. 

  1281. <td class="tabledata">0.0009 (18)</td>
    1282. 

  1282. </tr>
    1283. 

  1283. 

  1284. <tr>
    1285. 

  1285. <td class="tabledata">C5</td>
    1286. 

  1286. <td class="tabledata">0.063 (2)</td>
    1287. 

  1287. <td class="tabledata">0.046 (2)</td>
    1288. 

  1288. <td class="tabledata">0.058 (2)</td>
    1289. 

  1289. <td class="tabledata">0.0033 (16)</td>
    1290. 

  1290. <td class="tabledata">0.0376 (18)</td>
    1291. 

  1291. <td class="tabledata">0.0063 (17)</td>
    1292. 

  1292. </tr>
    1293. 

  1293. 

  1294. <tr>
    1295. 

  1295. <td class="tabledata">C6</td>
    1296. 

  1296. <td class="tabledata">0.061 (2)</td>
    1297. 

  1297. <td class="tabledata">0.044 (2)</td>
    1298. 

  1298. <td class="tabledata">0.054 (2)</td>
    1299. 

  1299. <td class="tabledata">0.0017 (17)</td>
    1300. 

  1300. <td class="tabledata">0.0212 (18)</td>
    1301. 

  1301. <td class="tabledata"><span style="font-family:Times">?</span>0.0013 (17)</td>
    1302. 

  1302. </tr>
    1303. 

  1303. 

  1304. <tr>
    1305. 

  1305. <td class="tabledata">C7</td>
    1306. 

  1306. <td class="tabledata">0.079 (3)</td>
    1307. 

  1307. <td class="tabledata">0.054 (2)</td>
    1308. 

  1308. <td class="tabledata">0.068 (3)</td>
    1309. 

  1309. <td class="tabledata">0.017 (2)</td>
    1310. 

  1310. <td class="tabledata">0.029 (2)</td>
    1311. 

  1311. <td class="tabledata">0.011 (2)</td>
    1312. 

  1312. </tr>
    1313. 

  1313. 

  1314. <tr>
    1315. 

  1315. <td class="tabledata">C8</td>
    1316. 

  1316. <td class="tabledata">0.086 (3)</td>
    1317. 

  1317. <td class="tabledata">0.056 (3)</td>
    1318. 

  1318. <td class="tabledata">0.065 (3)</td>
    1319. 

  1319. <td class="tabledata">0.003 (2)</td>
    1320. 

  1320. <td class="tabledata">0.014 (2)</td>
    1321. 

  1321. <td class="tabledata">0.012 (2)</td>
    1322. 

  1322. </tr>
    1323. 

  1323. 

  1324. <tr>
    1325. 

  1325. <td class="tabledata">C9</td>
    1326. 

  1326. <td class="tabledata">0.075 (3)</td>
    1327. 

  1327. <td class="tabledata">0.075 (3)</td>
    1328. 

  1328. <td class="tabledata">0.059 (2)</td>
    1329. 

  1329. <td class="tabledata"><span style="font-family:Times">?</span>0.012 (2)</td>
    1330. 

  1330. <td class="tabledata">0.023 (2)</td>
    1331. 

  1331. <td class="tabledata">0.014 (2)</td>
    1332. 

  1332. </tr>
    1333. 

  1333. 

  1334. <tr>
    1335. 

  1335. <td class="tabledata">C10</td>
    1336. 

  1336. <td class="tabledata">0.061 (2)</td>
    1337. 

  1337. <td class="tabledata">0.069 (3)</td>
    1338. 

  1338. <td class="tabledata">0.065 (2)</td>
    1339. 

  1339. <td class="tabledata"><span style="font-family:Times">?</span>0.0037 (19)</td>
    1340. 

  1340. <td class="tabledata">0.029 (2)</td>
    1341. 

  1341. <td class="tabledata">0.006 (2)</td>
    1342. 

  1342. </tr>
    1343. 

  1343. 

  1344. <tr>
    1345. 

  1345. <td class="tabledata">C11</td>
    1346. 

  1346. <td class="tabledata">0.045 (2)</td>
    1347. 

  1347. <td class="tabledata">0.0372 (18)</td>
    1348. 

  1348. <td class="tabledata">0.0494 (19)</td>
    1349. 

  1349. <td class="tabledata">0.0069 (14)</td>
    1350. 

  1350. <td class="tabledata">0.0213 (16)</td>
    1351. 

  1351. <td class="tabledata">0.0081 (15)</td>
    1352. 

  1352. </tr>
    1353. 

  1353. 

  1354. <tr>
    1355. 

  1355. <td class="tabledata">C12</td>
    1356. 

  1356. <td class="tabledata">0.0455 (18)</td>
    1357. 

  1357. <td class="tabledata">0.0325 (16)</td>
    1358. 

  1358. <td class="tabledata">0.0498 (18)</td>
    1359. 

  1359. <td class="tabledata">0.0019 (13)</td>
    1360. 

  1360. <td class="tabledata">0.0208 (16)</td>
    1361. 

  1361. <td class="tabledata">0.0001 (14)</td>
    1362. 

  1362. </tr>
    1363. 

  1363. 

  1364. <tr>
    1365. 

  1365. <td class="tabledata">C13</td>
    1366. 

  1366. <td class="tabledata">0.051 (2)</td>
    1367. 

  1367. <td class="tabledata">0.0383 (18)</td>
    1368. 

  1368. <td class="tabledata">0.054 (2)</td>
    1369. 

  1369. <td class="tabledata"><span style="font-family:Times">?</span>0.0073 (15)</td>
    1370. 

  1370. <td class="tabledata">0.0230 (17)</td>
    1371. 

  1371. <td class="tabledata">0.0052 (16)</td>
    1372. 

  1372. </tr>
    1373. 

  1373. 

  1374. <tr>
    1375. 

  1375. <td class="tabledata">C14</td>
    1376. 

  1376. <td class="tabledata">0.048 (2)</td>
    1377. 

  1377. <td class="tabledata">0.0414 (19)</td>
    1378. 

  1378. <td class="tabledata">0.057 (2)</td>
    1379. 

  1379. <td class="tabledata"><span style="font-family:Times">?</span>0.0002 (15)</td>
    1380. 

  1380. <td class="tabledata">0.0123 (17)</td>
    1381. 

  1381. <td class="tabledata">0.0124 (16)</td>
    1382. 

  1382. </tr>
    1383. 

  1383. 

  1384. <tr>
    1385. 

  1385. <td class="tabledata">C15</td>
    1386. 

  1386. <td class="tabledata">0.0446 (19)</td>
    1387. 

  1387. <td class="tabledata">0.0412 (19)</td>
    1388. 

  1388. <td class="tabledata">0.063 (2)</td>
    1389. 

  1389. <td class="tabledata"><span style="font-family:Times">?</span>0.0004 (15)</td>
    1390. 

  1390. <td class="tabledata">0.0184 (17)</td>
    1391. 

  1391. <td class="tabledata">0.0032 (17)</td>
    1392. 

  1392. </tr>
    1393. 

  1393. 

  1394. <tr>
    1395. 

  1395. <td class="tabledata">C16</td>
    1396. 

  1396. <td class="tabledata">0.0405 (18)</td>
    1397. 

  1397. <td class="tabledata">0.047 (2)</td>
    1398. 

  1398. <td class="tabledata">0.056 (2)</td>
    1399. 

  1399. <td class="tabledata"><span style="font-family:Times">?</span>0.0021 (15)</td>
    1400. 

  1400. <td class="tabledata">0.0204 (16)</td>
    1401. 

  1401. <td class="tabledata"><span style="font-family:Times">?</span>0.0038 (16)</td>
    1402. 

  1402. </tr>
    1403. 

  1403. 

  1404. <tr>
    1405. 

  1405. <td class="tabledata">C17</td>
    1406. 

  1406. <td class="tabledata">0.043 (2)</td>
    1407. 

  1407. <td class="tabledata">0.061 (2)</td>
    1408. 

  1408. <td class="tabledata">0.079 (3)</td>
    1409. 

  1409. <td class="tabledata">0.0068 (17)</td>
    1410. 

  1410. <td class="tabledata">0.0141 (19)</td>
    1411. 

  1411. <td class="tabledata">0.003 (2)</td>
    1412. 

  1412. </tr>
    1413. 

  1413. 

  1414. <tr>
    1415. 

  1415. <td class="tabledata">C18</td>
    1416. 

  1416. <td class="tabledata">0.043 (2)</td>
    1417. 

  1417. <td class="tabledata">0.095 (4)</td>
    1418. 

  1418. <td class="tabledata">0.101 (3)</td>
    1419. 

  1419. <td class="tabledata"><span style="font-family:Times">?</span>0.008 (2)</td>
    1420. 

  1420. <td class="tabledata">0.024 (2)</td>
    1421. 

  1421. <td class="tabledata"><span style="font-family:Times">?</span>0.006 (3)</td>
    1422. 

  1422. </tr>
    1423. 

  1423. 

  1424. <tr>
    1425. 

  1425. <td class="tabledata">C19</td>
    1426. 

  1426. <td class="tabledata">0.064 (3)</td>
    1427. 

  1427. <td class="tabledata">0.077 (3)</td>
    1428. 

  1428. <td class="tabledata">0.096 (3)</td>
    1429. 

  1429. <td class="tabledata"><span style="font-family:Times">?</span>0.026 (2)</td>
    1430. 

  1430. <td class="tabledata">0.029 (3)</td>
    1431. 

  1431. <td class="tabledata"><span style="font-family:Times">?</span>0.005 (3)</td>
    1432. 

  1432. </tr>
    1433. 

  1433. 

  1434. <tr>
    1435. 

  1435. <td class="tabledata">C20</td>
    1436. 

  1436. <td class="tabledata">0.067 (3)</td>
    1437. 

  1437. <td class="tabledata">0.054 (2)</td>
    1438. 

  1438. <td class="tabledata">0.078 (3)</td>
    1439. 

  1439. <td class="tabledata"><span style="font-family:Times">?</span>0.0135 (19)</td>
    1440. 

  1440. <td class="tabledata">0.022 (2)</td>
    1441. 

  1441. <td class="tabledata">0.006 (2)</td>
    1442. 

  1442. </tr>
    1443. 

  1443. 

  1444. <tr>
    1445. 

  1445. <td class="tabledata">Cl1</td>
    1446. 

  1446. <td class="tabledata">0.0655 (6)</td>
    1447. 

  1447. <td class="tabledata">0.0541 (6)</td>
    1448. 

  1448. <td class="tabledata">0.0529 (5)</td>
    1449. 

  1449. <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (4)</td>
    1450. 

  1450. <td class="tabledata">0.0243 (5)</td>
    1451. 

  1451. <td class="tabledata"><span style="font-family:Times">?</span>0.0040 (4)</td>
    1452. 

  1452. </tr>
    1453. 

  1453. 

  1454. <tr>
    1455. 

  1455. <td class="tabledata">O1</td>
    1456. 

  1456. <td class="tabledata">0.104 (2)</td>
    1457. 

  1457. <td class="tabledata">0.120 (3)</td>
    1458. 

  1458. <td class="tabledata">0.0521 (16)</td>
    1459. 

  1459. <td class="tabledata"><span style="font-family:Times">?</span>0.0282 (18)</td>
    1460. 

  1460. <td class="tabledata">0.0392 (17)</td>
    1461. 

  1461. <td class="tabledata"><span style="font-family:Times">?</span>0.0173 (15)</td>
    1462. 

  1462. </tr>
    1463. 

  1463. 

  1464. <tr>
    1465. 

  1465. <td class="tabledata">O2</td>
    1466. 

  1466. <td class="tabledata">0.150 (3)</td>
    1467. 

  1467. <td class="tabledata">0.146 (3)</td>
    1468. 

  1468. <td class="tabledata">0.084 (2)</td>
    1469. 

  1469. <td class="tabledata"><span style="font-family:Times">?</span>0.053 (2)</td>
    1470. 

  1470. <td class="tabledata">0.076 (2)</td>
    1471. 

  1471. <td class="tabledata">0.000 (2)</td>
    1472. 

  1472. </tr>
    1473. 

  1473. 

  1474. <tr>
    1475. 

  1475. <td class="tabledata">O3</td>
    1476. 

  1476. <td class="tabledata">0.183 (4)</td>
    1477. 

  1477. <td class="tabledata">0.082 (2)</td>
    1478. 

  1478. <td class="tabledata">0.152 (3)</td>
    1479. 

  1479. <td class="tabledata"><span style="font-family:Times">?</span>0.060 (2)</td>
    1480. 

  1480. <td class="tabledata">0.106 (3)</td>
    1481. 

  1481. <td class="tabledata"><span style="font-family:Times">?</span>0.062 (2)</td>
    1482. 

  1482. </tr>
    1483. 

  1483. 

  1484. <tr>
    1485. 

  1485. <td class="tabledata">O4</td>
    1486. 

  1486. <td class="tabledata">0.095 (3)</td>
    1487. 

  1487. <td class="tabledata">0.162 (4)</td>
    1488. 

  1488. <td class="tabledata">0.274 (6)</td>
    1489. 

  1489. <td class="tabledata">0.057 (3)</td>
    1490. 

  1490. <td class="tabledata">0.026 (4)</td>
    1491. 

  1491. <td class="tabledata">0.053 (4)</td>
    1492. 

  1492. </tr>
    1493. 

  1493. 

  1494. <tr>
    1495. 

  1495. <td class="tabledata">O5</td>
    1496. 

  1496. <td class="tabledata">0.221 (6)</td>
    1497. 

  1497. <td class="tabledata">0.067 (2)</td>
    1498. 

  1498. <td class="tabledata">0.128 (4)</td>
    1499. 

  1499. <td class="tabledata">0.010 (3)</td>
    1500. 

  1500. <td class="tabledata">0.001 (3)</td>
    1501. 

  1501. <td class="tabledata">0.019 (2)</td>
    1502. 

  1502. </tr>
    1503. 

  1503. 

  1504. <tr>
    1505. 

  1505. <td class="tabledata">C21</td>
    1506. 

  1506. <td class="tabledata">0.189 (7)</td>
    1507. 

  1507. <td class="tabledata">0.092 (4)</td>
    1508. 

  1508. <td class="tabledata">0.147 (6)</td>
    1509. 

  1509. <td class="tabledata"><span style="font-family:Times">?</span>0.001 (4)</td>
    1510. 

  1510. <td class="tabledata">0.072 (5)</td>
    1511. 

  1511. <td class="tabledata">0.004 (4)</td>
    1512. 

  1512. </tr>
    1513. 

  1513. 

  1514. <tr>
    1515. 

  1515. <td class="tabledata">C22</td>
    1516. 

  1516. <td class="tabledata">0.187 (7)</td>
    1517. 

  1517. <td class="tabledata">0.080 (4)</td>
    1518. 

  1518. <td class="tabledata">0.129 (5)</td>
    1519. 

  1519. <td class="tabledata"><span style="font-family:Times">?</span>0.028 (4)</td>
    1520. 

  1520. <td class="tabledata">0.017 (5)</td>
    1521. 

  1521. <td class="tabledata">0.013 (4)</td>
    1522. 

  1522. </tr>
    1523. 

  1523. </table>
    1524. 

  1524. </div>
    1525. 

  1525. 

  1526. <!-- endtablewrapadpsdiv -->
    1527. 

  1527. <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
    1528. 

  1528. parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    1529. 

  1529. <!-- endtoplinkspan --><!-- startgeom -->
    1530. 

  1530. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1531. 

  1531. <colgroup span="4">
    1532. 

  1532. <col width="30%"/>
    1533. 

  1533. <col width="20%"/>
    1534. 

  1534. <col width="30%"/>
    1535. 

  1535. <col width="20%"/></colgroup>
    1536. 

  1536. 

  1537. <t…
    1538.