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  38. <h1 class="suptitle">supplementary materials</h1>
    39. 

  39. 

  40. <br/>
    41. 

  41. <div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./bi2304.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2304sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2304sup1&amp;Qmime=cif">
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  42. <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./bi2304Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./bi2304sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./bi2304checkcif.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=methylenedicyclohexylaminium%20or%20benzene%20or%20dicarboxylato%20or%20trichloridozinc&amp;from=bi2304">
    43. 

  43. <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>
    44. 

  44. 

  45. <p class="scheme"><img src="./bi2304contents.gif" alt="bi2304 scheme"/></p>
    46. 

  46. 

  47. <div class="bibline">
    48. 

  48. <p><i>Acta Cryst.</i> (2008). E<b>64</b>,
    49. 

  49. m1412    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808033011">doi:10.1107/S1600536808033011</a>
    50. 

  50. ]</p>
    51. 

  51. </div>
    52. 

  52. 

  53. <h3>Bis(4,4'-methylenedicyclohexylaminium) <img alt="[mu]" border="0" src="/logos/entities/mu_rmgif.gif"/>-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)]
    54. 

  54. tetrahydrate</h3>
    55. 

  55. 

  56. <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Hsu,%20C.-Y.">
    57. 

  57. C.-Y. Hsu</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Yeh,%20C.-W.">
    58. 

  58. C.-W. Yeh</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wu,%20C.-P.">
    59. 

  59. C.-P. Wu</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Lin,%20C.-H.">
    60. 

  60. C.-H. Lin</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Chen,%20J.-D.">
    61. 

  61. J.-D. Chen</a></h3>
    62. 

  62. 

  63. <div class="abstract"><a id="abstract" name="abstract"/> 
    64. 

  64. 

  65. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    66. 

  66. </div>
    67. 

  67. 

  68. <!-- endheading2div -->
    69. 

  69. <p>The title compound, (C<span class="inf"><sub>13</sub></span>H<span class="inf"><sub>28</sub></span>N<span class="inf"><sub>2</sub></span>)<span class="inf"><sub>2</sub></span>[Zn<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>8</sub></span>H<span class="inf"><sub>4</sub></span>O<span class="inf"><sub>4</sub></span>)Cl<span class="inf"><sub>6</sub></span>]·4H<span class="inf"><sub>2</sub></span>O, was prepared by the reaction of
    70. 

  70. ZnCl<span class="inf"><sub>2</sub></span>·6H<span class="inf"><sub>2</sub></span>O, benzene-1,4-dicarboxylic acid and
    71. 

  71. 4,4'-diaminodicyclohexylmethane in methanol. The [Zn<span class="inf"><sub>2</sub></span>Cl<span class="inf"><sub>6</sub></span>(C<span class="inf"><sub>8</sub></span>H<span class="inf"><sub>4</sub></span>O<span class="inf"><sub>4</sub></span>)]<span class="sup"><sup>4-</sup></span> anions lie on centres of inversion
    72. 

  72. and comprise two ZnCl<span class="inf"><sub>3</sub></span> groups
    73. 

  73. bridged by benzene-1,4-dicarboxylate. In addition to N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl and
    74. 

  74. N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds between
    75. 

  75. the cations and anions, solvent water molecules form O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O and
    76. 

  76. O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl hydrogen bonds to give a
    77. 

  77. three-dimensional network.</p>
    78. 

  78. </div>
    79. 

  79. 

  80. <!-- endabstractdiv -->
    81. 

  81. <div class="contentslist">
    82. 

  82. <ul>
    83. 

  83. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    84. 

  84. 

  85. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    86. 

  86. 

  87. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    88. 

  88. 

  89. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    90. 

  90. 

  91. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    92. 

  92. 

  93. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    94. 

  94. 

  95. <li><a title="(I)" href="#chemicalname1">Bis(4,4'-methylenedicyclohexylaminium)
    96. 

  96. µ-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)]
    97. 

  97. tetrahydrate</a> 
    98. 

  98. 

  99. <ul>
    100. 

  100. <li><a title="Crystal data" href="#crystaldata1">Crystal
    101. 

  101. data</a></li>
    102. 

  102. 

  103. <li><a title="Data collection" href="#datacollection1">Data
    104. 

  104. collection</a></li>
    105. 

  105. 

  106. <li><a title="Refinement data" href="#refinementdata1">Refinement
    107. 

  107. data</a></li>
    108. 

  108. 

  109. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    110. 

  110. 

  111. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
    112. 

  112. coordinates</a></li>
    113. 

  113. 

  114. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    115. 

  115. 

  116. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    117. 

  117. 

  118. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    119. 

  119. 

  120. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    121. 

  121. </ul>
    122. 

  122. </li>
    123. 

  123. 

  124. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    125. 

  125. 

  126. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    127. 

  127. </ul>
    128. 

  128. </div>
    129. 

  129. 

  130. <!-- endcontentslistdiv -->
    131. 

  131. <div class="comment"><a id="comment" name="comment"/> 
    132. 

  132. 

  133. <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    134. 

  134. </div>
    135. 

  135. 

  136. <!-- endheading2div -->
    137. 

  137. <p>The dianion of benzene-1,4-dicarboxylic acid is an important
    138. 

  138. linker to bridge metal atoms which show significant chemical and
    139. 

  139. physical properties (Clausen <i>et al.</i>, 2005; Thirumurugan
    140. 

  140. &amp; Rao, 2005; Li <i>et al.</i>, 1998, 1999). Since the anions
    141. 

  141. contain four O atoms which are good hydrogen-bond acceptors,
    142. 

  142. co-crystallization with organic cations would be expected to result
    143. 

  143. in extensive hydrogen-bond networks. The title compound (Fig. 1)
    144. 

  144. contains N-H···Cl and N-H···O
    145. 

  145. hydrogen bonds between the cations and the anions, as well as
    146. 

  146. O-H···O and O-H···Cl interactions
    147. 

  147. formed by the lattice water molecules.</p>
    148. 

  148. </div>
    149. 

  149. 

  150. <!-- endcommentdiv -->
    151. 

  151. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
    152. 

  152. 

  153. <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    154. 

  154. </div>
    155. 

  155. 

  156. <!-- endheading2div -->
    157. 

  157. <p>For related structures, see: Clausen <i>et al.</i> (2005);
    158. 

  158. Thirumurugan &amp; Rao (2005); Li <i>et al.</i> (1998, 1999).</p>
    159. 

  159. </div>
    160. 

  160. 

  161. <!-- endrelatedliteraturediv -->
    162. 

  162. <div class="experimental"><a id="experimental" name="experimental"/> 
    163. 

  163. 

  164. <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    165. 

  165. </div>
    166. 

  166. 

  167. <!-- endheading2div -->
    168. 

  168. <p>ZnCl<sub>2</sub>.6H<sub>2</sub>O (0.49 g, 2.00 mmol) was added
    169. 

  169. to a solution of 4,4'-diaminodicyclohexylmethane (0.21 g,1.00
    170. 

  170. mmol) and benzene-1,4-dicarboxylic acid (0.17 g, 1.00 mmol) in 30
    171. 

  171. ml MeOH. The mixture was refluxed for 24 h to yield a colorless
    172. 

  172. solution with some white solid. The solution was filtered and then
    173. 

  173. diethyl ether was added to induce precipitation. The precipitate
    174. 

  174. was filtered and washed by ether (3 × 10 ml), then dried under
    175. 

  175. reduced pressure to give a white powder. Colourless crystals were
    176. 

  176. obtained by slow diffusion of ether into a methanol solution of the
    177. 

  177. white powder over several weeks.</p>
    178. 

  178. </div>
    179. 

  179. 

  180. <!-- endexperimentaldiv -->
    181. 

  181. <div class="refinement"><a id="refinement" name="refinement"/> 
    182. 

  182. 

  183. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    184. 

  184. </div>
    185. 

  185. 

  186. <!-- endheading2div -->
    187. 

  187. <p>H atoms bound to C and N atoms were placed in idealized
    188. 

  188. positions and constrained to ride on their parent atoms, with C-H =
    189. 

  189. 0.93-0.98 Å and N-H = 0.89 Å, and with
    190. 

  190. <i>U</i><sub>iso</sub>(H) = 1.2 or 1.5<i>U</i><sub>eq</sub>(C/N).
    191. 

  191. The H atoms of the water molecules were located in difference
    192. 

  192. Fourier maps, then constrained to ride on their parent O atom with
    193. 

  193. <i>U</i><sub>iso</sub>(H) = 1.5<i>U</i><sub>eq</sub>(O). The C8-C11
    194. 

  194. and C11-C12 bond distances were restrained to be identical with a
    195. 

  195. standard uncertainty of 0.02 Å.</p>
    196. 

  196. </div>
    197. 

  197. 

  198. <!-- endrefinementdiv -->
    199. 

  199. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
    200. 

  200. 

  201. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    202. 

  202. </div>
    203. 

  203. 

  204. <!-- endheading2div -->
    205. 

  205. <p>Data collection: <i>XSCANS</i> (Siemens, 1995); cell refinement:
    206. 

  206. <i>XSCANS</i> (Siemens, 1995); data reduction: <i>SHELXTL</i>
    207. 

  207. (Sheldrick, 2008); program(s) used to solve structure:
    208. 

  208. <i>SHELXS97</i> (Sheldrick, 2008); program(s) used to refine
    209. 

  209. structure: <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics:
    210. 

  210. <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
    211. 

  211. for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
    212. 

  212. </div>
    213. 

  213. 

  214. <!-- endcomputingdetailsdiv -->
    215. 

  215. <div class="schemes"><a href="./bi2304scheme1.gif"/></div>
    216. 

  216. 

  217. <!-- endschemesdiv -->
    218. 

  218. <div class="figures"><a id="figures" name="figures"/> 
    219. 

  219. 

  220. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    221. 

  221. </div>
    222. 

  222. 

  223. <!-- endheading2div -->
    224. 

  224. <table style="table-layout:fixed" width="100%" class="nodecs">
    225. 

  225. <colgroup span="2">
    226. 

  226. <col width="110"/>
    227. 

  227. <col/></colgroup>
    228. 

  228. 

  229. <tr>
    230. 

  230. <td class="nodecs" align="center" width="110"><a href="./bi2304fig1.html"><img width="100" src="./bi2304fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    231. 

  231. <td class="nodecs" valign="middle">Fig. 1. Molecular structure of
    232. 

  232. the title compound with displacement ellipsoids drawn at the 30%
    233. 

  233. probability level for non-H atoms. The
    234. 

  234. [Zn<sub>2</sub>Cl<sub>6</sub>(C<sub>8</sub>H<sub>4</sub>O<sub>4</sub>)]<sup>
    235. 

  235. 4-</sup> anion lies on a centre of inversion. Symmetry code:
    236. 

  236. -<i>x</i>, 1 - <i>y</i>, -<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"/>Bis(4,4'-methylenedicyclohexylaminium)
    244. 

  244. µ-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)]
    245. 

  245. tetrahydrate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    246. 

  246. </div>
    247. 

  247. 

  248. <!-- endheading2div -->
    249. 

  249. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    250. 

  250. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    251. 

  251. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    252. 

  252. <colgroup span="2">
    253. 

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

  254. <col width="50%"/></colgroup>
    255. 

  255. 

  256. <tr>
    257. 

  257. <td width="50%" class="tabledata">
    258. 

  258. (C<sub>13</sub>H<sub>28</sub>N<sub>2</sub>)<sub>2</sub>[Zn<sub>2</sub>(C<sub>
    259. 

  259. 8</sub>H<sub>4</sub>O<sub>4</sub>)Cl<sub>6</sub>]·4H<sub>2</sub>O</td>
    260. 

  260. <td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
    261. 

  261. 1052</td>
    262. 

  262. </tr>
    263. 

  263. 

  264. <tr>
    265. 

  265. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    266. 

  266. 1004.36</td>
    267. 

  267. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.430 Mg
    268. 

  268. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    269. 

  269. </tr>
    270. 

  270. 

  271. <tr>
    272. 

  272. <td width="50%" class="tabledata">Monoclinic,
    273. 

  273. <i>P</i>2<sub>1</sub>/<i>c</i></td>
    274. 

  274. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation, <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: -P 2ybc</td>
    279. 

  279. <td width="50%" class="tabledata">Cell parameters from 33
    280. 

  280. reflections</td>
    281. 

  281. </tr>
    282. 

  282. 

  283. <tr>
    284. 

  284. <td width="50%" class="tabledata"><i>a</i> = 14.264 (3) Å</td>
    285. 

  285. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 5.7-12.5º</td>
    286. 

  286. </tr>
    287. 

  287. 

  288. <tr>
    289. 

  289. <td width="50%" class="tabledata"><i>b</i> = 14.202 (2) Å</td>
    290. 

  290. <td width="50%" class="tabledata">µ = 1.42 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    291. 

  291. </tr>
    292. 

  292. 

  293. <tr>
    294. 

  294. <td width="50%" class="tabledata"><i>c</i> = 11.712 (2) Å</td>
    295. 

  295. <td width="50%" class="tabledata"><i>T</i> = 295 K</td>
    296. 

  296. </tr>
    297. 

  297. 

  298. <tr>
    299. 

  299. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.498 (16)º</td>
    300. 

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

  301. </tr>
    302. 

  302. 

  303. <tr>
    304. 

  304. <td width="50%" class="tabledata"><i>V</i> = 2333.0 (7)
    305. 

  305. Å<sup>3</sup></td>
    306. 

  306. <td width="50%" class="tabledata">0.70 × 0.40 × 0.10
    307. 

  307. mm</td>
    308. 

  308. </tr>
    309. 

  309. 

  310. <tr>
    311. 

  311. <td width="50%" class="tabledata"><i>Z</i> = 2</td>
    312. 

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

  313. </tr>
    314. 

  314. </table>
    315. 

  315. 

  316. <!-- endtabledatatable -->
    317. 

  317. </div>
    318. 

  318. 

  319. <!-- endtablewrapcrystaldatalongdiv -->
    320. 

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

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

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

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

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

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

  326. 

  327. <tr>
    328. 

  328. <td width="50%" class="tabledata">Bruker P4<br/>
    329. 

  329. diffractometer</td>
    330. 

  330. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    331. 

  331. 0.027</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"><span style="font-family:Times">?</span><sub>max</sub> =
    338. 

  338. 25.0º</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"><span style="font-family:Times">?</span><sub>min</sub> =
    344. 

  344. 2.0º</td>
    345. 

  345. </tr>
    346. 

  346. 

  347. <tr>
    348. 

  348. <td width="50%" class="tabledata"><i>T</i> = 295 K</td>
    349. 

  349. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>16?16</td>
    350. 

  350. </tr>
    351. 

  351. 

  352. <tr>
    353. 

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

  354. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>1?16</td>
    355. 

  355. </tr>
    356. 

  356. 

  357. <tr>
    358. 

  358. <td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
    359. 

  359. (XSCANS; Siemens, 1995)</td>
    360. 

  360. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>1?13</td>
    361. 

  361. </tr>
    362. 

  362. 

  363. <tr>
    364. 

  364. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.694,
    365. 

  365. <i>T</i><sub>max</sub> = 0.868</td>
    366. 

  366. <td width="50%" class="tabledata">3 standard reflections</td>
    367. 

  367. </tr>
    368. 

  368. 

  369. <tr>
    370. 

  370. <td width="50%" class="tabledata">5093 measured reflections</td>
    371. 

  371. <td width="50%" class="tabledata">every 97 reflections</td>
    372. 

  372. </tr>
    373. 

  373. 

  374. <tr>
    375. 

  375. <td width="50%" class="tabledata">4071 independent reflections</td>
    376. 

  376. <td width="50%" class="tabledata">intensity decay: none</td>
    377. 

  377. </tr>
    378. 

  378. 

  379. <tr>
    380. 

  380. <td width="50%" class="tabledata">3405 reflections with <i>I</i>
    381. 

  381. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    382. 

  382. <td width="50%" class="tabledata"/>
    383. 

  383. </tr>
    384. 

  384. </table>
    385. 

  385. 

  386. <!-- endtabledatatable -->
    387. 

  387. </div>
    388. 

  388. 

  389. <!-- endtablewrapdatacollectionlongdiv -->
    390. 

  390. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    391. 

  391. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    392. 

  392. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    393. 

  393. <colgroup span="2">
    394. 

  394. <col width="50%"/>
    395. 

  395. <col width="50%"/></colgroup>
    396. 

  396. 

  397. <tr>
    398. 

  398. <td width="50%" class="tabledata">Refinement on
    399. 

  399. <i>F</i><sup>2</sup></td>
    400. 

  400. <td width="50%" class="tabledata">Secondary atom site location:
    401. 

  401. difference Fourier map</td>
    402. 

  402. </tr>
    403. 

  403. 

  404. <tr>
    405. 

  405. <td width="50%" class="tabledata">Least-squares matrix: full</td>
    406. 

  406. <td width="50%" class="tabledata">Hydrogen site location: inferred
    407. 

  407. from neighbouring sites</td>
    408. 

  408. </tr>
    409. 

  409. 

  410. <tr>
    411. 

  411. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    412. 

  412. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    413. 

  413. 0.057</td>
    414. 

  414. <td width="50%" class="tabledata">H-atom parameters
    415. 

  415. constrained</td>
    416. 

  416. </tr>
    417. 

  417. 

  418. <tr>
    419. 

  419. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    420. 

  420. 0.132</td>
    421. 

  421. <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>
    422. 

  422. 2</sup>) + (0.0344<i>P</i>)<sup>2</sup> + 8.1458<i>P</i>]<br/>
    423. 

  423. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
    424. 

  424. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
    425. 

  425. </tr>
    426. 

  426. 

  427. <tr>
    428. 

  428. <td width="50%" class="tabledata"><i>S</i> = 1.05</td>
    429. 

  429. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
    430. 

  430. 0.001</td>
    431. 

  431. </tr>
    432. 

  432. 

  433. <tr>
    434. 

  434. <td width="50%" class="tabledata">4071 reflections</td>
    435. 

  435. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.10 e
    436. 

  436. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    437. 

  437. </tr>
    438. 

  438. 

  439. <tr>
    440. 

  440. <td width="50%" class="tabledata">244 parameters</td>
    441. 

  441. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.83 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    442. 

  442. </tr>
    443. 

  443. 

  444. <tr>
    445. 

  445. <td width="50%" class="tabledata">2 restraints</td>
    446. 

  446. <td width="50%" class="tabledata">Extinction correction: none</td>
    447. 

  447. </tr>
    448. 

  448. 

  449. <tr>
    450. 

  450. <td width="50%" class="tabledata">Primary atom site location:
    451. 

  451. structure-invariant direct methods</td>
    452. 

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

  453. </tr>
    454. 

  454. </table>
    455. 

  455. 

  456. <!-- endtabledatatable -->
    457. 

  457. </div>
    458. 

  458. 

  459. <!-- endtablewraprefinementdatalongdiv -->
    460. 

  460. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    461. 

  461. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    462. 

  462. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    463. 

  463. <colgroup span="2">
    464. 

  464. <col width="50%"/>
    465. 

  465. <col width="50%"/></colgroup>
    466. 

  466. 

  467. <tr>
    468. 

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

  469. (C<sub>13</sub>H<sub>28</sub>N<sub>2</sub>)<sub>2</sub>[Zn<sub>2</sub>(C<sub>
    470. 

  470. 8</sub>H<sub>4</sub>O<sub>4</sub>)Cl<sub>6</sub>]·4H<sub>2</sub>O</td>
    471. 

  471. <td width="50%" class="tabledata"><i>V</i> = 2333.0 (7)
    472. 

  472. Å<sup>3</sup></td>
    473. 

  473. </tr>
    474. 

  474. 

  475. <tr>
    476. 

  476. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    477. 

  477. 1004.36</td>
    478. 

  478. <td width="50%" class="tabledata"><i>Z</i> = 2</td>
    479. 

  479. </tr>
    480. 

  480. 

  481. <tr>
    482. 

  482. <td width="50%" class="tabledata">Monoclinic,
    483. 

  483. <i>P</i>2<sub>1</sub>/<i>c</i></td>
    484. 

  484. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
    485. 

  485. </tr>
    486. 

  486. 

  487. <tr>
    488. 

  488. <td width="50%" class="tabledata"><i>a</i> = 14.264 (3) Å</td>
    489. 

  489. <td width="50%" class="tabledata">µ = 1.42 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    490. 

  490. </tr>
    491. 

  491. 

  492. <tr>
    493. 

  493. <td width="50%" class="tabledata"><i>b</i> = 14.202 (2) Å</td>
    494. 

  494. <td width="50%" class="tabledata"><i>T</i> = 295 K</td>
    495. 

  495. </tr>
    496. 

  496. 

  497. <tr>
    498. 

  498. <td width="50%" class="tabledata"><i>c</i> = 11.712 (2) Å</td>
    499. 

  499. <td width="50%" class="tabledata">0.70 × 0.40 × 0.10
    500. 

  500. mm</td>
    501. 

  501. </tr>
    502. 

  502. 

  503. <tr>
    504. 

  504. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.498 (16)º</td>
    505. 

  505. <td width="50%" class="tabledata"/>
    506. 

  506. </tr>
    507. 

  507. </table>
    508. 

  508. 

  509. <!-- endtabledatatable -->
    510. 

  510. </div>
    511. 

  511. 

  512. <!-- endtablewrapcrystaldatashortdiv -->
    513. 

  513. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    514. 

  514. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    515. 

  515. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    516. 

  516. <colgroup span="2">
    517. 

  517. <col width="50%"/>
    518. 

  518. <col width="50%"/></colgroup>
    519. 

  519. 

  520. <tr>
    521. 

  521. <td width="50%" class="tabledata">Bruker P4<br/>
    522. 

  522. diffractometer</td>
    523. 

  523. <td width="50%" class="tabledata">3405 reflections with <i>I</i>
    524. 

  524. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    525. 

  525. </tr>
    526. 

  526. 

  527. <tr>
    528. 

  528. <td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
    529. 

  529. (XSCANS; Siemens, 1995)</td>
    530. 

  530. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    531. 

  531. 0.027</td>
    532. 

  532. </tr>
    533. 

  533. 

  534. <tr>
    535. 

  535. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.694,
    536. 

  536. <i>T</i><sub>max</sub> = 0.868</td>
    537. 

  537. <td width="50%" class="tabledata">3 standard reflections</td>
    538. 

  538. </tr>
    539. 

  539. 

  540. <tr>
    541. 

  541. <td width="50%" class="tabledata">5093 measured reflections</td>
    542. 

  542. <td width="50%" class="tabledata">every 97 reflections</td>
    543. 

  543. </tr>
    544. 

  544. 

  545. <tr>
    546. 

  546. <td width="50%" class="tabledata">4071 independent reflections</td>
    547. 

  547. <td width="50%" class="tabledata">intensity decay: none</td>
    548. 

  548. </tr>
    549. 

  549. </table>
    550. 

  550. 

  551. <!-- endtabledatatable -->
    552. 

  552. </div>
    553. 

  553. 

  554. <!-- endtablewrapdatacollectionshortdiv -->
    555. 

  555. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    556. 

  556. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    557. 

  557. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    558. 

  558. <colgroup span="2">
    559. 

  559. <col width="50%"/>
    560. 

  560. <col width="50%"/></colgroup>
    561. 

  561. 

  562. <tr>
    563. 

  563. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    564. 

  564. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    565. 

  565. 0.057</td>
    566. 

  566. <td width="50%" class="tabledata">2 restraints</td>
    567. 

  567. </tr>
    568. 

  568. 

  569. <tr>
    570. 

  570. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    571. 

  571. 0.132</td>
    572. 

  572. <td width="50%" class="tabledata">H-atom parameters
    573. 

  573. constrained</td>
    574. 

  574. </tr>
    575. 

  575. 

  576. <tr>
    577. 

  577. <td width="50%" class="tabledata"><i>S</i> = 1.05</td>
    578. 

  578. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.10 e
    579. 

  579. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    580. 

  580. </tr>
    581. 

  581. 

  582. <tr>
    583. 

  583. <td width="50%" class="tabledata">4071 reflections</td>
    584. 

  584. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.83 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    585. 

  585. </tr>
    586. 

  586. 

  587. <tr>
    588. 

  588. <td width="50%" class="tabledata">244 parameters</td>
    589. 

  589. <td width="50%" class="tabledata"/>
    590. 

  590. </tr>
    591. 

  591. </table>
    592. 

  592. 

  593. <!-- endtabledatatable -->
    594. 

  594. </div>
    595. 

  595. 

  596. <!-- endtablewraprefinementdatashortdiv -->
    597. 

  597. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    598. 

  598. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    599. 

  599. <table style="table-layout:fixed" width="100%" class="tabledata">
    600. 

  600. <tr>
    601. 

  601. <td class="tabledata">
    602. 

  602. <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
    603. 

  603. dihedral angle between two l.s. planes) are estimated using the
    604. 

  604. full covariance matrix. The cell e.s.d.'s are taken into
    605. 

  605. account individually in the estimation of e.s.d.'s in
    606. 

  606. distances, angles and torsion angles; correlations between
    607. 

  607. e.s.d.'s in cell parameters are only used when they are defined
    608. 

  608. by crystal symmetry. An approximate (isotropic) treatment of cell
    609. 

  609. e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    610. 

  610. planes.</p>
    611. 

  611. </td>
    612. 

  612. </tr>
    613. 

  613. 

  614. <tr>
    615. 

  615. <td class="tabledata">
    616. 

  616. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
    617. 

  617. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
    618. 

  618. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
    619. 

  619. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
    620. 

  620. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
    621. 

  621. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
    622. 

  622. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
    623. 

  623. not relevant to the choice of reflections for refinement.
    624. 

  624. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
    625. 

  625. about twice as large as those based on <i>F</i>, and <i>R</i>-
    626. 

  626. factors based on ALL data will be even larger.</p>
    627. 

  627. </td>
    628. 

  628. </tr>
    629. 

  629. </table>
    630. 

  630. </div>
    631. 

  631. 

  632. <!-- endspecialdetailsdiv -->
    633. 

  633. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    634. 

  634. equivalent isotropic displacement parameters
    635. 

  635. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    636. 

  636. <!-- endtoplinkspan -->
    637. 

  637. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    638. 

  638. <tr>
    639. 

  639. <td class="tabledata"/>
    640. 

  640. <td class="tabledata"><i>x</i></td>
    641. 

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

  642. <td class="tabledata"><i>z</i></td>
    643. 

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

  644. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    645. 

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

  646. </tr>
    647. 

  647. 

  648. <tr>
    649. 

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

  650. <td class="tabledata">0.37495 (3)</td>
    651. 

  651. <td class="tabledata">0.50908 (4)</td>
    652. 

  652. <td class="tabledata">0.23918 (5)</td>
    653. 

  653. <td class="tabledata">0.04083 (17)</td>
    654. 

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

  655. </tr>
    656. 

  656. 

  657. <tr>
    658. 

  658. <td class="tabledata">Cl1</td>
    659. 

  659. <td class="tabledata">0.48147 (11)</td>
    660. 

  660. <td class="tabledata">0.41661 (13)</td>
    661. 

  661. <td class="tabledata">0.17455 (16)</td>
    662. 

  662. <td class="tabledata">0.0807 (5)</td>
    663. 

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

  664. </tr>
    665. 

  665. 

  666. <tr>
    667. 

  667. <td class="tabledata">Cl2</td>
    668. 

  668. <td class="tabledata">0.41895 (9)</td>
    669. 

  669. <td class="tabledata">0.66231 (9)</td>
    670. 

  670. <td class="tabledata">0.22022 (11)</td>
    671. 

  671. <td class="tabledata">0.0522 (3)</td>
    672. 

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

  673. </tr>
    674. 

  674. 

  675. <tr>
    676. 

  676. <td class="tabledata">Cl3</td>
    677. 

  677. <td class="tabledata">0.37246 (11)</td>
    678. 

  678. <td class="tabledata">0.48512 (10)</td>
    679. 

  679. <td class="tabledata">0.42863 (12)</td>
    680. 

  680. <td class="tabledata">0.0611 (4)</td>
    681. 

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

  682. </tr>
    683. 

  683. 

  684. <tr>
    685. 

  685. <td class="tabledata">O1</td>
    686. 

  686. <td class="tabledata">0.2401 (2)</td>
    687. 

  687. <td class="tabledata">0.4944 (3)</td>
    688. 

  688. <td class="tabledata">0.1703 (3)</td>
    689. 

  689. <td class="tabledata">0.0528 (9)</td>
    690. 

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

  691. </tr>
    692. 

  692. 

  693. <tr>
    694. 

  694. <td class="tabledata">O2</td>
    695. 

  695. <td class="tabledata">0.2553 (2)</td>
    696. 

  696. <td class="tabledata">0.4968 (3)</td>
    697. 

  697. <td class="tabledata"><span style="font-family:Times">?</span>0.0161 (3)</td>
    698. 

  698. <td class="tabledata">0.0515 (8)</td>
    699. 

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

  700. </tr>
    701. 

  701. 

  702. <tr>
    703. 

  703. <td class="tabledata">O3</td>
    704. 

  704. <td class="tabledata">0.3060 (3)</td>
    705. 

  705. <td class="tabledata">0.6499 (3)</td>
    706. 

  706. <td class="tabledata"><span style="font-family:Times">?</span>0.1424 (4)</td>
    707. 

  707. <td class="tabledata">0.0829 (14)</td>
    708. 

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

  709. </tr>
    710. 

  710. 

  711. <tr>
    712. 

  712. <td class="tabledata">H3B</td>
    713. 

  713. <td class="tabledata">0.2830</td>
    714. 

  714. <td class="tabledata">0.5919</td>
    715. 

  715. <td class="tabledata"><span style="font-family:Times">?</span>0.1077</td>
    716. 

  716. <td class="tabledata">0.124*</td>
    717. 

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

  718. </tr>
    719. 

  719. 

  720. <tr>
    721. 

  721. <td class="tabledata">H3C</td>
    722. 

  722. <td class="tabledata">0.3735</td>
    723. 

  723. <td class="tabledata">0.6415</td>
    724. 

  724. <td class="tabledata"><span style="font-family:Times">?</span>0.1668</td>
    725. 

  725. <td class="tabledata">0.124*</td>
    726. 

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

  727. </tr>
    728. 

  728. 

  729. <tr>
    730. 

  730. <td class="tabledata">O4</td>
    731. 

  731. <td class="tabledata">0.4724 (3)</td>
    732. 

  732. <td class="tabledata">0.2921 (3)</td>
    733. 

  733. <td class="tabledata">0.5161 (3)</td>
    734. 

  734. <td class="tabledata">0.0663 (11)</td>
    735. 

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

  736. </tr>
    737. 

  737. 

  738. <tr>
    739. 

  739. <td class="tabledata">H4B</td>
    740. 

  740. <td class="tabledata">0.4531</td>
    741. 

  741. <td class="tabledata">0.3555</td>
    742. 

  742. <td class="tabledata">0.4871</td>
    743. 

  743. <td class="tabledata">0.099*</td>
    744. 

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

  745. </tr>
    746. 

  746. 

  747. <tr>
    748. 

  748. <td class="tabledata">H4C</td>
    749. 

  749. <td class="tabledata">0.4917</td>
    750. 

  750. <td class="tabledata">0.2894</td>
    751. 

  751. <td class="tabledata">0.5972</td>
    752. 

  752. <td class="tabledata">0.099*</td>
    753. 

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

  754. </tr>
    755. 

  755. 

  756. <tr>
    757. 

  757. <td class="tabledata">N1</td>
    758. 

  758. <td class="tabledata">0.3214 (3)</td>
    759. 

  759. <td class="tabledata">0.6947 (3)</td>
    760. 

  760. <td class="tabledata">0.5109 (4)</td>
    761. 

  761. <td class="tabledata">0.0624 (12)</td>
    762. 

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

  763. </tr>
    764. 

  764. 

  765. <tr>
    766. 

  766. <td class="tabledata">H1A</td>
    767. 

  767. <td class="tabledata">0.3470</td>
    768. 

  768. <td class="tabledata">0.6458</td>
    769. 

  769. <td class="tabledata">0.4802</td>
    770. 

  770. <td class="tabledata">0.094*</td>
    771. 

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

  772. </tr>
    773. 

  773. 

  774. <tr>
    775. 

  775. <td class="tabledata">H1B</td>
    776. 

  776. <td class="tabledata">0.3575</td>
    777. 

  777. <td class="tabledata">0.7097</td>
    778. 

  778. <td class="tabledata">0.5787</td>
    779. 

  779. <td class="tabledata">0.094*</td>
    780. 

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

  781. </tr>
    782. 

  782. 

  783. <tr>
    784. 

  784. <td class="tabledata">H1C</td>
    785. 

  785. <td class="tabledata">0.3179</td>
    786. 

  786. <td class="tabledata">0.7437</td>
    787. 

  787. <td class="tabledata">0.4629</td>
    788. 

  788. <td class="tabledata">0.094*</td>
    789. 

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

  790. </tr>
    791. 

  791. 

  792. <tr>
    793. 

  793. <td class="tabledata">N2</td>
    794. 

  794. <td class="tabledata"><span style="font-family:Times">?</span>0.3906 (3)</td>
    795. 

  795. <td class="tabledata">0.6298 (3)</td>
    796. 

  796. <td class="tabledata">0.0987 (4)</td>
    797. 

  797. <td class="tabledata">0.0495 (10)</td>
    798. 

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

  799. </tr>
    800. 

  800. 

  801. <tr>
    802. 

  802. <td class="tabledata">H2A</td>
    803. 

  803. <td class="tabledata"><span style="font-family:Times">?</span>0.4399</td>
    804. 

  804. <td class="tabledata">0.6000</td>
    805. 

  805. <td class="tabledata">0.1193</td>
    806. 

  806. <td class="tabledata">0.074*</td>
    807. 

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

  808. </tr>
    809. 

  809. 

  810. <tr>
    811. 

  811. <td class="tabledata">H2B</td>
    812. 

  812. <td class="tabledata"><span style="font-family:Times">?</span>0.3577</td>
    813. 

  813. <td class="tabledata">0.5897</td>
    814. 

  814. <td class="tabledata">0.0629</td>
    815. 

  815. <td class="tabledata">0.074*</td>
    816. 

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

  817. </tr>
    818. 

  818. 

  819. <tr>
    820. 

  820. <td class="tabledata">H2C</td>
    821. 

  821. <td class="tabledata"><span style="font-family:Times">?</span>0.4119</td>
    822. 

  822. <td class="tabledata">0.6769</td>
    823. 

  823. <td class="tabledata">0.0508</td>
    824. 

  824. <td class="tabledata">0.074*</td>
    825. 

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

  826. </tr>
    827. 

  827. 

  828. <tr>
    829. 

  829. <td class="tabledata">C1</td>
    830. 

  830. <td class="tabledata">0.2069 (3)</td>
    831. 

  831. <td class="tabledata">0.4959 (3)</td>
    832. 

  832. <td class="tabledata">0.0619 (4)</td>
    833. 

  833. <td class="tabledata">0.0392 (10)</td>
    834. 

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

  835. </tr>
    836. 

  836. 

  837. <tr>
    838. 

  838. <td class="tabledata">C2</td>
    839. 

  839. <td class="tabledata">0.0992 (3)</td>
    840. 

  840. <td class="tabledata">0.4974 (3)</td>
    841. 

  841. <td class="tabledata">0.0298 (4)</td>
    842. 

  842. <td class="tabledata">0.0365 (9)</td>
    843. 

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

  844. </tr>
    845. 

  845. 

  846. <tr>
    847. 

  847. <td class="tabledata">C3</td>
    848. 

  848. <td class="tabledata">0.0434 (3)</td>
    849. 

  849. <td class="tabledata">0.4915 (4)</td>
    850. 

  850. <td class="tabledata">0.1146 (4)</td>
    851. 

  851. <td class="tabledata">0.0447 (11)</td>
    852. 

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

  853. </tr>
    854. 

  854. 

  855. <tr>
    856. 

  856. <td class="tabledata">H3A</td>
    857. 

  857. <td class="tabledata">0.0724</td>
    858. 

  858. <td class="tabledata">0.4857</td>
    859. 

  859. <td class="tabledata">0.1922</td>
    860. 

  860. <td class="tabledata">0.054*</td>
    861. 

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

  862. </tr>
    863. 

  863. 

  864. <tr>
    865. 

  865. <td class="tabledata">C4</td>
    866. 

  866. <td class="tabledata"><span style="font-family:Times">?</span>0.0549 (3)</td>
    867. 

  867. <td class="tabledata">0.4940 (3)</td>
    868. 

  868. <td class="tabledata">0.0853 (4)</td>
    869. 

  869. <td class="tabledata">0.0425 (11)</td>
    870. 

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

  871. </tr>
    872. 

  872. 

  873. <tr>
    874. 

  874. <td class="tabledata">H4A</td>
    875. 

  875. <td class="tabledata"><span style="font-family:Times">?</span>0.0915</td>
    876. 

  876. <td class="tabledata">0.4900</td>
    877. 

  877. <td class="tabledata">0.1432</td>
    878. 

  878. <td class="tabledata">0.051*</td>
    879. 

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

  880. </tr>
    881. 

  881. 

  882. <tr>
    883. 

  883. <td class="tabledata">C5</td>
    884. 

  884. <td class="tabledata">0.2238 (3)</td>
    885. 

  885. <td class="tabledata">0.6694 (4)</td>
    886. 

  886. <td class="tabledata">0.5292 (5)</td>
    887. 

  887. <td class="tabledata">0.0494 (12)</td>
    888. 

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

  889. </tr>
    890. 

  890. 

  891. <tr>
    892. 

  892. <td class="tabledata">H5A</td>
    893. 

  893. <td class="tabledata">0.2286</td>
    894. 

  894. <td class="tabledata">0.6161</td>
    895. 

  895. <td class="tabledata">0.5831</td>
    896. 

  896. <td class="tabledata">0.059*</td>
    897. 

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

  898. </tr>
    899. 

  899. 

  900. <tr>
    901. 

  901. <td class="tabledata">C6</td>
    902. 

  902. <td class="tabledata">0.1788 (4)</td>
    903. 

  903. <td class="tabledata">0.7515 (4)</td>
    904. 

  904. <td class="tabledata">0.5812 (5)</td>
    905. 

  905. <td class="tabledata">0.0599 (14)</td>
    906. 

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

  907. </tr>
    908. 

  908. 

  909. <tr>
    910. 

  910. <td class="tabledata">H6A</td>
    911. 

  911. <td class="tabledata">0.2171</td>
    912. 

  912. <td class="tabledata">0.7677</td>
    913. 

  913. <td class="tabledata">0.6558</td>
    914. 

  914. <td class="tabledata">0.072*</td>
    915. 

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

  916. </tr>
    917. 

  917. 

  918. <tr>
    919. 

  919. <td class="tabledata">H6B</td>
    920. 

  920. <td class="tabledata">0.1766</td>
    921. 

  921. <td class="tabledata">0.8058</td>
    922. 

  922. <td class="tabledata">0.5306</td>
    923. 

  923. <td class="tabledata">0.072*</td>
    924. 

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

  925. </tr>
    926. 

  926. 

  927. <tr>
    928. 

  928. <td class="tabledata">C7</td>
    929. 

  929. <td class="tabledata">0.0792 (4)</td>
    930. 

  930. <td class="tabledata">0.7268 (6)</td>
    931. 

  931. <td class="tabledata">0.5970 (6)</td>
    932. 

  932. <td class="tabledata">0.087 (2)</td>
    933. 

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

  934. </tr>
    935. 

  935. 

  936. <tr>
    937. 

  937. <td class="tabledata">H7A</td>
    938. 

  938. <td class="tabledata">0.0504</td>
    939. 

  939. <td class="tabledata">0.7796</td>
    940. 

  940. <td class="tabledata">0.6301</td>
    941. 

  941. <td class="tabledata">0.104*</td>
    942. 

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

  943. </tr>
    944. 

  944. 

  945. <tr>
    946. 

  946. <td class="tabledata">H7B</td>
    947. 

  947. <td class="tabledata">0.0806</td>
    948. 

  948. <td class="tabledata">0.6733</td>
    949. 

  949. <td class="tabledata">0.6487</td>
    950. 

  950. <td class="tabledata">0.104*</td>
    951. 

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

  952. </tr>
    953. 

  953. 

  954. <tr>
    955. 

  955. <td class="tabledata">C8</td>
    956. 

  956. <td class="tabledata">0.0217 (4)</td>
    957. 

  957. <td class="tabledata">0.7026 (8)</td>
    958. 

  958. <td class="tabledata">0.4758 (9)</td>
    959. 

  959. <td class="tabledata">0.153 (5)</td>
    960. 

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

  961. </tr>
    962. 

  962. 

  963. <tr>
    964. 

  964. <td class="tabledata">H8A</td>
    965. 

  965. <td class="tabledata">0.0323</td>
    966. 

  966. <td class="tabledata">0.7544</td>
    967. 

  967. <td class="tabledata">0.4244</td>
    968. 

  968. <td class="tabledata">0.183*</td>
    969. 

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

  970. </tr>
    971. 

  971. 

  972. <tr>
    973. 

  973. <td class="tabledata">C9</td>
    974. 

  974. <td class="tabledata">0.0658 (4)</td>
    975. 

  975. <td class="tabledata">0.6144 (7)</td>
    976. 

  976. <td class="tabledata">0.4308 (9)</td>
    977. 

  977. <td class="tabledata">0.144 (5)</td>
    978. 

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

  979. </tr>
    980. 

  980. 

  981. <tr>
    982. 

  982. <td class="tabledata">H9A</td>
    983. 

  983. <td class="tabledata">0.0680</td>
    984. 

  984. <td class="tabledata">0.5633</td>
    985. 

  985. <td class="tabledata">0.4862</td>
    986. 

  986. <td class="tabledata">0.173*</td>
    987. 

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

  988. </tr>
    989. 

  989. 

  990. <tr>
    991. 

  991. <td class="tabledata">H9B</td>
    992. 

  992. <td class="tabledata">0.0278</td>
    993. 

  993. <td class="tabledata">0.5943</td>
    994. 

  994. <td class="tabledata">0.3576</td>
    995. 

  995. <td class="tabledata">0.173*</td>
    996. 

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

  997. </tr>
    998. 

  998. 

  999. <tr>
    1000. 

  1000. <td class="tabledata">C10</td>
    1001. 

  1001. <td class="tabledata">0.1653 (4)</td>
    1002. 

  1002. <td class="tabledata">0.6397 (5)</td>
    1003. 

  1003. <td class="tabledata">0.4146 (6)</td>
    1004. 

  1004. <td class="tabledata">0.084 (2)</td>
    1005. 

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

  1006. </tr>
    1007. 

  1007. 

  1008. <tr>
    1009. 

  1009. <td class="tabledata">H10A</td>
    1010. 

  1010. <td class="tabledata">0.1949</td>
    1011. 

  1011. <td class="tabledata">0.5858</td>
    1012. 

  1012. <td class="tabledata">0.3845</td>
    1013. 

  1013. <td class="tabledata">0.101*</td>
    1014. 

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

  1015. </tr>
    1016. 

  1016. 

  1017. <tr>
    1018. 

  1018. <td class="tabledata">H10B</td>
    1019. 

  1019. <td class="tabledata">0.1626</td>
    1020. 

  1020. <td class="tabledata">0.6907</td>
    1021. 

  1021. <td class="tabledata">0.3590</td>
    1022. 

  1022. <td class="tabledata">0.101*</td>
    1023. 

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

  1024. </tr>
    1025. 

  1025. 

  1026. <tr>
    1027. 

  1027. <td class="tabledata">C11</td>
    1028. 

  1028. <td class="tabledata"><span style="font-family:Times">?</span>0.0777 (4)</td>
    1029. 

  1029. <td class="tabledata">0.6972 (7)</td>
    1030. 

  1030. <td class="tabledata">0.4707 (7)</td>
    1031. 

  1031. <td class="tabledata">0.129 (4)</td>
    1032. 

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

  1033. </tr>
    1034. 

  1034. 

  1035. <tr>
    1036. 

  1036. <td class="tabledata">H11A</td>
    1037. 

  1037. <td class="tabledata"><span style="font-family:Times">?</span>0.0985</td>
    1038. 

  1038. <td class="tabledata">0.7584</td>
    1039. 

  1039. <td class="tabledata">0.4932</td>
    1040. 

  1040. <td class="tabledata">0.154*</td>
    1041. 

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

  1042. </tr>
    1043. 

  1043. 

  1044. <tr>
    1045. 

  1045. <td class="tabledata">H11B</td>
    1046. 

  1046. <td class="tabledata"><span style="font-family:Times">?</span>0.0886</td>
    1047. 

  1047. <td class="tabledata">0.6529</td>
    1048. 

  1048. <td class="tabledata">0.5299</td>
    1049. 

  1049. <td class="tabledata">0.154*</td>
    1050. 

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

  1051. </tr>
    1052. 

  1052. 

  1053. <tr>
    1054. 

  1054. <td class="tabledata">C12</td>
    1055. 

  1055. <td class="tabledata"><span style="font-family:Times">?</span>0.1428 (5)</td>
    1056. 

  1056. <td class="tabledata">0.6698 (5)</td>
    1057. 

  1057. <td class="tabledata">0.3598 (5)</td>
    1058. 

  1058. <td class="tabledata">0.082 (2)</td>
    1059. 

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

  1060. </tr>
    1061. 

  1061. 

  1062. <tr>
    1063. 

  1063. <td class="tabledata">H12A</td>
    1064. 

  1064. <td class="tabledata"><span style="font-family:Times">?</span>0.1106</td>
    1065. 

  1065. <td class="tabledata">0.6224</td>
    1066. 

  1066. <td class="tabledata">0.3200</td>
    1067. 

  1067. <td class="tabledata">0.099*</td>
    1068. 

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

  1069. </tr>
    1070. 

  1070. 

  1071. <tr>
    1072. 

  1072. <td class="tabledata">C13</td>
    1073. 

  1073. <td class="tabledata"><span style="font-family:Times">?</span>0.2310 (6)</td>
    1074. 

  1074. <td class="tabledata">0.6253 (5)</td>
    1075. 

  1075. <td class="tabledata">0.3937 (6)</td>
    1076. 

  1076. <td class="tabledata">0.086 (2)</td>
    1077. 

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

  1078. </tr>
    1079. 

  1079. 

  1080. <tr>
    1081. 

  1081. <td class="tabledata">H13A</td>
    1082. 

  1082. <td class="tabledata"><span style="font-family:Times">?</span>0.2119</td>
    1083. 

  1083. <td class="tabledata">0.5736</td>
    1084. 

  1084. <td class="tabledata">0.4470</td>
    1085. 

  1085. <td class="tabledata">0.104*</td>
    1086. 

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

  1087. </tr>
    1088. 

  1088. 

  1089. <tr>
    1090. 

  1090. <td class="tabledata">H13B</td>
    1091. 

  1091. <td class="tabledata"><span style="font-family:Times">?</span>0.2637</td>
    1092. 

  1092. <td class="tabledata">0.6716</td>
    1093. 

  1093. <td class="tabledata">0.4331</td>
    1094. 

  1094. <td class="tabledata">0.104*</td>
    1095. 

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

  1096. </tr>
    1097. 

  1097. 

  1098. <tr>
    1099. 

  1099. <td class="tabledata">C14</td>
    1100. 

  1100. <td class="tabledata"><span style="font-family:Times">?</span>0.2979 (5)</td>
    1101. 

  1101. <td class="tabledata">0.5892 (4)</td>
    1102. 

  1102. <td class="tabledata">0.2885 (5)</td>
    1103. 

  1103. <td class="tabledata">0.0648 (16)</td>
    1104. 

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

  1105. </tr>
    1106. 

  1106. 

  1107. <tr>
    1108. 

  1108. <td class="tabledata">H14A</td>
    1109. 

  1109. <td class="tabledata"><span style="font-family:Times">?</span>0.2665</td>
    1110. 

  1110. <td class="tabledata">0.5405</td>
    1111. 

  1111. <td class="tabledata">0.2512</td>
    1112. 

  1112. <td class="tabledata">0.078*</td>
    1113. 

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

  1114. </tr>
    1115. 

  1115. 

  1116. <tr>
    1117. 

  1117. <td class="tabledata">H14B</td>
    1118. 

  1118. <td class="tabledata"><span style="font-family:Times">?</span>0.3538</td>
    1119. 

  1119. <td class="tabledata">0.5619</td>
    1120. 

  1120. <td class="tabledata">0.3119</td>
    1121. 

  1121. <td class="tabledata">0.078*</td>
    1122. 

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

  1123. </tr>
    1124. 

  1124. 

  1125. <tr>
    1126. 

  1126. <td class="tabledata">C15</td>
    1127. 

  1127. <td class="tabledata"><span style="font-family:Times">?</span>0.3274 (3)</td>
    1128. 

  1128. <td class="tabledata">0.6681 (3)</td>
    1129. 

  1129. <td class="tabledata">0.2049 (4)</td>
    1130. 

  1130. <td class="tabledata">0.0448 (11)</td>
    1131. 

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

  1132. </tr>
    1133. 

  1133. 

  1134. <tr>
    1135. 

  1135. <td class="tabledata">H15A</td>
    1136. 

  1136. <td class="tabledata"><span style="font-family:Times">?</span>0.3640</td>
    1137. 

  1137. <td class="tabledata">0.7138</td>
    1138. 

  1138. <td class="tabledata">0.2416</td>
    1139. 

  1139. <td class="tabledata">0.054*</td>
    1140. 

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

  1141. </tr>
    1142. 

  1142. 

  1143. <tr>
    1144. 

  1144. <td class="tabledata">C16</td>
    1145. 

  1145. <td class="tabledata"><span style="font-family:Times">?</span>0.2440 (4)</td>
    1146. 

  1146. <td class="tabledata">0.7187 (4)</td>
    1147. 

  1147. <td class="tabledata">0.1693 (5)</td>
    1148. 

  1148. <td class="tabledata">0.0568 (14)</td>
    1149. 

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

  1150. </tr>
    1151. 

  1151. 

  1152. <tr>
    1153. 

  1153. <td class="tabledata">H16A</td>
    1154. 

  1154. <td class="tabledata"><span style="font-family:Times">?</span>0.2669</td>
    1155. 

  1155. <td class="tabledata">0.7726</td>
    1156. 

  1156. <td class="tabledata">0.1214</td>
    1157. 

  1157. <td class="tabledata">0.068*</td>
    1158. 

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

  1159. </tr>
    1160. 

  1160. 

  1161. <tr>
    1162. 

  1162. <td class="tabledata">H16B</td>
    1163. 

  1163. <td class="tabledata"><span style="font-family:Times">?</span>0.2118</td>
    1164. 

  1164. <td class="tabledata">0.6767</td>
    1165. 

  1165. <td class="tabledata">0.1237</td>
    1166. 

  1166. <td class="tabledata">0.068*</td>
    1167. 

  1167. <td class="tabledata"/>
    1168. 

  1168. </tr>
    1169. 

  1169. 

  1170. <tr>
    1171. 

  1171. <td class="tabledata">C17</td>
    1172. 

  1172. <td class="tabledata"><span style="font-family:Times">?</span>0.1739 (4)</td>
    1173. 

  1173. <td class="tabledata">0.7515 (4)</td>
    1174. 

  1174. <td class="tabledata">0.2759 (5)</td>
    1175. 

  1175. <td class="tabledata">0.0657 (16)</td>
    1176. 

  1176. <td class="tabledata"/>
    1177. 

  1177. </tr>
    1178. 

  1178. 

  1179. <tr>
    1180. 

  1180. <td class="tabledata">H17A</td>
    1181. 

  1181. <td class="tabledata"><span style="font-family:Times">?</span>0.2035</td>
    1182. 

  1182. <td class="tabledata">0.8001</td>
    1183. 

  1183. <td class="tabledata">0.3155</td>
    1184. 

  1184. <td class="tabledata">0.079*</td>
    1185. 

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

  1186. </tr>
    1187. 

  1187. 

  1188. <tr>
    1189. 

  1189. <td class="tabledata">H17B</td>
    1190. 

  1190. <td class="tabledata"><span style="font-family:Times">?</span>0.1182</td>
    1191. 

  1191. <td class="tabledata">0.7786</td>
    1192. 

  1192. <td class="tabledata">0.2516</td>
    1193. 

  1193. <td class="tabledata">0.079*</td>
    1194. 

  1194. <td class="tabledata"/>
    1195. 

  1195. </tr>
    1196. 

  1196. </table>
    1197. 

  1197. </div>
    1198. 

  1198. 

  1199. <!-- endtablewrapcoordsdiv -->
    1200. 

  1200. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
    1201. 

  1201. displacement parameters (Å<sup>2</sup>)</span>
    1202. 

  1202. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    1203. 

  1203. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1204. 

  1204. <tr>
    1205. 

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

  1206. <td class="tabledata"><i>U</i><sup>11</sup></td>
    1207. 

  1207. <td class="tabledata"><i>U</i><sup>22</sup></td>
    1208. 

  1208. <td class="tabledata"><i>U</i><sup>33</sup></td>
    1209. 

  1209. <td class="tabledata"><i>U</i><sup>12</sup></td>
    1210. 

  1210. <td class="tabledata"><i>U</i><sup>13</sup></td>
    1211. 

  1211. <td class="tabledata"><i>U</i><sup>23</sup></td>
    1212. 

  1212. </tr>
    1213. 

  1213. 

  1214. <tr>
    1215. 

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

  1216. <td class="tabledata">0.0279 (3)</td>
    1217. 

  1217. <td class="tabledata">0.0487 (3)</td>
    1218. 

  1218. <td class="tabledata">0.0448 (3)</td>
    1219. 

  1219. <td class="tabledata">0.0002 (2)</td>
    1220. 

  1220. <td class="tabledata">0.0038 (2)</td>
    1221. 

  1221. <td class="tabledata"><span style="font-family:Times">?</span>0.0039 (2)</td>
    1222. 

  1222. </tr>
    1223. 

  1223. 

  1224. <tr>
    1225. 

  1225. <td class="tabledata">Cl1</td>
    1226. 

  1226. <td class="tabledata">0.0513 (8)</td>
    1227. 

  1227. <td class="tabledata">0.0921 (12)</td>
    1228. 

  1228. <td class="tabledata">0.0964 (12)</td>
    1229. 

  1229. <td class="tabledata">0.0202 (8)</td>
    1230. 

  1230. <td class="tabledata">0.0077 (8)</td>
    1231. 

  1231. <td class="tabledata"><span style="font-family:Times">?</span>0.0412 (10)</td>
    1232. 

  1232. </tr>
    1233. 

  1233. 

  1234. <tr>
    1235. 

  1235. <td class="tabledata">Cl2</td>
    1236. 

  1236. <td class="tabledata">0.0443 (6)</td>
    1237. 

  1237. <td class="tabledata">0.0524 (7)</td>
    1238. 

  1238. <td class="tabledata">0.0572 (7)</td>
    1239. 

  1239. <td class="tabledata"><span style="font-family:Times">?</span>0.0055 (5)</td>
    1240. 

  1240. <td class="tabledata">0.0023 (5)</td>
    1241. 

  1241. <td class="tabledata">0.0085 (6)</td>
    1242. 

  1242. </tr>
    1243. 

  1243. 

  1244. <tr>
    1245. 

  1245. <td class="tabledata">Cl3</td>
    1246. 

  1246. <td class="tabledata">0.0727 (9)</td>
    1247. 

  1247. <td class="tabledata">0.0612 (8)</td>
    1248. 

  1248. <td class="tabledata">0.0493 (7)</td>
    1249. 

  1249. <td class="tabledata">0.0159 (7)</td>
    1250. 

  1250. <td class="tabledata">0.0108 (6)</td>
    1251. 

  1251. <td class="tabledata">0.0109 (6)</td>
    1252. 

  1252. </tr>
    1253. 

  1253. 

  1254. <tr>
    1255. 

  1255. <td class="tabledata">O1</td>
    1256. 

  1256. <td class="tabledata">0.0318 (16)</td>
    1257. 

  1257. <td class="tabledata">0.074 (2)</td>
    1258. 

  1258. <td class="tabledata">0.050 (2)</td>
    1259. 

  1259. <td class="tabledata"><span style="font-family:Times">?</span>0.0063 (17)</td>
    1260. 

  1260. <td class="tabledata"><span style="font-family:Times">?</span>0.0002 (14)</td>
    1261. 

  1261. <td class="tabledata"><span style="font-family:Times">?</span>0.0007 (18)</td>
    1262. 

  1262. </tr>
    1263. 

  1263. 

  1264. <tr>
    1265. 

  1265. <td class="tabledata">O2</td>
    1266. 

  1266. <td class="tabledata">0.0348 (17)</td>
    1267. 

  1267. <td class="tabledata">0.063 (2)</td>
    1268. 

  1268. <td class="tabledata">0.060 (2)</td>
    1269. 

  1269. <td class="tabledata">0.0050 (16)</td>
    1270. 

  1270. <td class="tabledata">0.0154 (15)</td>
    1271. 

  1271. <td class="tabledata">0.0004 (17)</td>
    1272. 

  1272. </tr>
    1273. 

  1273. 

  1274. <tr>
    1275. 

  1275. <td class="tabledata">O3</td>
    1276. 

  1276. <td class="tabledata">0.086 (3)</td>
    1277. 

  1277. <td class="tabledata">0.063 (3)</td>
    1278. 

  1278. <td class="tabledata">0.112 (4)</td>
    1279. 

  1279. <td class="tabledata">0.007 (2)</td>
    1280. 

  1280. <td class="tabledata">0.051 (3)</td>
    1281. 

  1281. <td class="tabledata">0.012 (2)</td>
    1282. 

  1282. </tr>
    1283. 

  1283. 

  1284. <tr>
    1285. 

  1285. <td class="tabledata">O4</td>
    1286. 

  1286. <td class="tabledata">0.074 (3)</td>
    1287. 

  1287. <td class="tabledata">0.052 (2)</td>
    1288. 

  1288. <td class="tabledata">0.065 (2)</td>
    1289. 

  1289. <td class="tabledata">0.0020 (19)</td>
    1290. 

  1290. <td class="tabledata"><span style="font-family:Times">?</span>0.010 (2)</td>
    1291. 

  1291. <td class="tabledata">0.0026 (18)</td>
    1292. 

  1292. </tr>
    1293. 

  1293. 

  1294. <tr>
    1295. 

  1295. <td class="tabledata">N1</td>
    1296. 

  1296. <td class="tabledata">0.059 (3)</td>
    1297. 

  1297. <td class="tabledata">0.057 (3)</td>
    1298. 

  1298. <td class="tabledata">0.074 (3)</td>
    1299. 

  1299. <td class="tabledata"><span style="font-family:Times">?</span>0.014 (2)</td>
    1300. 

  1300. <td class="tabledata">0.020 (2)</td>
    1301. 

  1301. <td class="tabledata"><span style="font-family:Times">?</span>0.018 (2)</td>
    1302. 

  1302. </tr>
    1303. 

  1303. 

  1304. <tr>
    1305. 

  1305. <td class="tabledata">N2</td>
    1306. 

  1306. <td class="tabledata">0.034 (2)</td>
    1307. 

  1307. <td class="tabledata">0.059 (3)</td>
    1308. 

  1308. <td class="tabledata">0.056 (2)</td>
    1309. 

  1309. <td class="tabledata"><span style="font-family:Times">?</span>0.0009 (19)</td>
    1310. 

  1310. <td class="tabledata">0.0076 (18)</td>
    1311. 

  1311. <td class="tabledata"><span style="font-family:Times">?</span>0.004 (2)</td>
    1312. 

  1312. </tr>
    1313. 

  1313. 

  1314. <tr>
    1315. 

  1315. <td class="tabledata">C1</td>
    1316. 

  1316. <td class="tabledata">0.032 (2)</td>
    1317. 

  1317. <td class="tabledata">0.030 (2)</td>
    1318. 

  1318. <td class="tabledata">0.055 (3)</td>
    1319. 

  1319. <td class="tabledata">0.0004 (18)</td>
    1320. 

  1320. <td class="tabledata">0.006 (2)</td>
    1321. 

  1321. <td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
    1322. 

  1322. </tr>
    1323. 

  1323. 

  1324. <tr>
    1325. 

  1325. <td class="tabledata">C2</td>
    1326. 

  1326. <td class="tabledata">0.028 (2)</td>
    1327. 

  1327. <td class="tabledata">0.035 (2)</td>
    1328. 

  1328. <td class="tabledata">0.046 (2)</td>
    1329. 

  1329. <td class="tabledata"><span style="font-family:Times">?</span>0.0022 (18)</td>
    1330. 

  1330. <td class="tabledata">0.0072 (18)</td>
    1331. 

  1331. <td class="tabledata"><span style="font-family:Times">?</span>0.0064 (19)</td>
    1332. 

  1332. </tr>
    1333. 

  1333. 

  1334. <tr>
    1335. 

  1335. <td class="tabledata">C3</td>
    1336. 

  1336. <td class="tabledata">0.036 (2)</td>
    1337. 

  1337. <td class="tabledata">0.059 (3)</td>
    1338. 

  1338. <td class="tabledata">0.038 (2)</td>
    1339. 

  1339. <td class="tabledata"><span style="font-family:Times">?</span>0.001 (2)</td>
    1340. 

  1340. <td class="tabledata">0.0023 (19)</td>
    1341. 

  1341. <td class="tabledata"><span style="font-family:Times">?</span>0.002 (2)</td>
    1342. 

  1342. </tr>
    1343. 

  1343. 

  1344. <tr>
    1345. 

  1345. <td class="tabledata">C4</td>
    1346. 

  1346. <td class="tabledata">0.035 (2)</td>
    1347. 

  1347. <td class="tabledata">0.054 (3)</td>
    1348. 

  1348. <td class="tabledata">0.040 (2)</td>
    1349. 

  1349. <td class="tabledata">0.000 (2)</td>
    1350. 

  1350. <td class="tabledata">0.0110 (19)</td>
    1351. 

  1351. <td class="tabledata"><span style="font-family:Times">?</span>0.003 (2)</td>
    1352. 

  1352. </tr>
    1353. 

  1353. 

  1354. <tr>
    1355. 

  1355. <td class="tabledata">C5</td>
    1356. 

  1356. <td class="tabledata">0.041 (3)</td>
    1357. 

  1357. <td class="tabledata">0.044 (3)</td>
    1358. 

  1358. <td class="tabledata">0.060 (3)</td>
    1359. 

  1359. <td class="tabledata"><span style="font-family:Times">?</span>0.001 (2)</td>
    1360. 

  1360. <td class="tabledata">0.001 (2)</td>
    1361. 

  1361. <td class="tabledata"><span style="font-family:Times">?</span>0.006 (2)</td>
    1362. 

  1362. </tr>
    1363. 

  1363. 

  1364. <tr>
    1365. 

  1365. <td class="tabledata">C6</td>
    1366. 

  1366. <td class="tabledata">0.057 (3)</td>
    1367. 

  1367. <td class="tabledata">0.064 (3)</td>
    1368. 

  1368. <td class="tabledata">0.056 (3)</td>
    1369. 

  1369. <td class="tabledata">0.001 (3)</td>
    1370. 

  1370. <td class="tabledata">0.003 (3)</td>
    1371. 

  1371. <td class="tabledata"><span style="font-family:Times">?</span>0.022 (3)</td>
    1372. 

  1372. </tr>
    1373. 

  1373. 

  1374. <tr>
    1375. 

  1375. <td class="tabledata">C7</td>
    1376. 

  1376. <td class="tabledata">0.042 (3)</td>
    1377. 

  1377. <td class="tabledata">0.116 (6)</td>
    1378. 

  1378. <td class="tabledata">0.097 (5)</td>
    1379. 

  1379. <td class="tabledata">0.002 (3)</td>
    1380. 

  1380. <td class="tabledata"><span style="font-family:Times">?</span>0.001 (3)</td>
    1381. 

  1381. <td class="tabledata"><span style="font-family:Times">?</span>0.063 (5)</td>
    1382. 

  1382. </tr>
    1383. 

  1383. 

  1384. <tr>
    1385. 

  1385. <td class="tabledata">C8</td>
    1386. 

  1386. <td class="tabledata">0.044 (4)</td>
    1387. 

  1387. <td class="tabledata">0.219 (11)</td>
    1388. 

  1388. <td class="tabledata">0.181 (9)</td>
    1389. 

  1389. <td class="tabledata">0.025 (5)</td>
    1390. 

  1390. <td class="tabledata"><span style="font-family:Times">?</span>0.015 (5)</td>
    1391. 

  1391. <td class="tabledata"><span style="font-family:Times">?</span>0.162 (9)</td>
    1392. 

  1392. </tr>
    1393. 

  1393. 

  1394. <tr>
    1395. 

  1395. <td class="tabledata">C9</td>
    1396. 

  1396. <td class="tabledata">0.038 (3)</td>
    1397. 

  1397. <td class="tabledata">0.181 (9)</td>
    1398. 

  1398. <td class="tabledata">0.198 (10)</td>
    1399. 

  1399. <td class="tabledata">0.017 (5)</td>
    1400. 

  1400. <td class="tabledata"><span style="font-family:Times">?</span>0.018 (5)</td>
    1401. 

  1401. <td class="tabledata"><span style="font-family:Times">?</span>0.149 (8)</td>
    1402. 

  1402. </tr>
    1403. 

  1403. 

  1404. <tr>
    1405. 

  1405. <td class="tabledata">C10</td>
    1406. 

  1406. <td class="tabledata">0.065 (4)</td>
    1407. 

  1407. <td class="tabledata">0.097 (5)</td>
    1408. 

  1408. <td class="tabledata">0.081 (4)</td>
    1409. 

  1409. <td class="tabledata">0.030 (4)</td>
    1410. 

  1410. <td class="tabledata"><span style="font-family:Times">?</span>0.013 (3)</td>
    1411. 

  1411. <td class="tabledata"><span style="font-family:Times">?</span>0.049 (4)</td>
    1412. 

  1412. </tr>
    1413. 

  1413. 

  1414. <tr>
    1415. 

  1415. <td class="tabledata">C11</td>
    1416. 

  1416. <td class="tabledata">0.084 (5)</td>
    1417. 

  1417. <td class="tabledata">0.167 (9)</td>
    1418. 

  1418. <td class="tabledata">0.113 (6)</td>
    1419. 

  1419. <td class="tabledata">0.057 (6)</td>
    1420. 

  1420. <td class="tabledata"><span style="font-family:Times">?</span>0.042 (5)</td>
    1421. 

  1421. <td class="tabledata"><span style="font-family:Times">?</span>0.090 (6)</td>
    1422. 

  1422. </tr>
    1423. 

  1423. 

  1424. <tr>
    1425. 

  1425. <td class="tabledata">C12</td>
    1426. 

  1426. <td class="tabledata">0.077 (4)</td>
    1427. 

  1427. <td class="tabledata">0.090 (5)</td>
    1428. 

  1428. <td class="tabledata">0.066 (4)</td>
    1429. 

  1429. <td class="tabledata">0.044 (4)</td>
    1430. 

  1430. <td class="tabledata"><span style="font-family:Times">?</span>0.024 (3)</td>
    1431. 

  1431. <td class="tabledata"><span style="font-family:Times">?</span>0.038 (4)</td>
    1432. 

  1432. </tr>
    1433. 

  1433. 

  1434. <tr>
    1435. 

  1435. <td class="tabledata">C13</td>
    1436. 

  1436. <td class="tabledata">0.120 (6)</td>
    1437. 

  1437. <td class="tabledata">0.074 (4)</td>
    1438. 

  1438. <td class="tabledata">0.054 (4)</td>
    1439. 

  1439. <td class="tabledata"><span style="font-family:Times">?</span>0.001 (4)</td>
    1440. 

  1440. <td class="tabledata"><span style="font-family:Times">?</span>0.013 (4)</td>
    1441. 

  1441. <td class="tabledata"><span style="font-family:Times">?</span>0.001 (3)</td>
    1442. 

  1442. </tr>
    1443. 

  1443. 

  1444. <tr>
    1445. 

  1445. <td class="tabledata">C14</td>
    1446. 

  1446. <td class="tabledata">0.089 (4)</td>
    1447. 

  1447. <td class="tabledata">0.052 (3)</td>
    1448. 

  1448. <td class="tabledata">0.049 (3)</td>
    1449. 

  1449. <td class="tabledata"><span style="font-family:Times">?</span>0.010 (3)</td>
    1450. 

  1450. <td class="tabledata">0.003 (3)</td>
    1451. 

  1451. <td class="tabledata"><span style="font-family:Times">?</span>0.001 (3)</td>
    1452. 

  1452. </tr>
    1453. 

  1453. 

  1454. <tr>
    1455. 

  1455. <td class="tabledata">C15</td>
    1456. 

  1456. <td class="tabledata">0.040 (2)</td>
    1457. 

  1457. <td class="tabledata">0.048 (3)</td>
    1458. 

  1458. <td class="tabledata">0.047 (3)</td>
    1459. 

  1459. <td class="tabledata">0.000 (2)</td>
    1460. 

  1460. <td class="tabledata">0.011 (2)</td>
    1461. 

  1461. <td class="tabledata"><span style="font-family:Times">?</span>0.004 (2)</td>
    1462. 

  1462. </tr>
    1463. 

  1463. 

  1464. <tr>
    1465. 

  1465. <td class="tabledata">C16</td>
    1466. 

  1466. <td class="tabledata">0.046 (3)</td>
    1467. 

  1467. <td class="tabledata">0.063 (3)</td>
    1468. 

  1468. <td class="tabledata">0.059 (3)</td>
    1469. 

  1469. <td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
    1470. 

  1470. <td class="tabledata">0.005 (2)</td>
    1471. 

  1471. <td class="tabledata">0.012 (3)</td>
    1472. 

  1472. </tr>
    1473. 

  1473. 

  1474. <tr>
    1475. 

  1475. <td class="tabledata">C17</td>
    1476. 

  1476. <td class="tabledata">0.046 (3)</td>
    1477. 

  1477. <td class="tabledata">0.071 (4)</td>
    1478. 

  1478. <td class="tabledata">0.079 (4)</td>
    1479. 

  1479. <td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
    1480. 

  1480. <td class="tabledata">0.009 (3)</td>
    1481. 

  1481. <td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
    1482. 

  1482. </tr>
    1483. 

  1483. </table>
    1484. 

  1484. </div>
    1485. 

  1485. 

  1486. <!-- endtablewrapadpsdiv -->
    1487. 

  1487. <div class="tablewrapgeomlong"><a…
    1488.