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

  37. <div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./at2651.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2651sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2651sup1&amp;Qmime=cif">
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    39. 

  39. <img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0"/></a> <a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0"/></a></div>
    40. 

  40. 

  41. <p class="scheme"><img src="./at2651contents.gif" alt="at2651 scheme"/></p>
    42. 

  42. 

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

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

  45. m1495    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808035368">doi:10.1107/S1600536808035368</a>
    46. 

  46. ]</p>
    47. 

  47. </div>
    48. 

  48. 

  49. <h3>Bis{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>O</i></span><span class="sup"><sup>1</sup></span>}bis(thiocyanato-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>N</i></span>)zinc(II)</h3>
    50. 

  50. 

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

  52. H.-Q. Li</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Xian,%20H.-D.">
    53. 

  53. H.-D. Xian</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Liu,%20J.-F.">
    54. 

  54. J.-F. Liu</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhao,%20G.-L.">
    55. 

  55. G.-L. Zhao</a></h3>
    56. 

  56. 

  57. <div class="abstract"><a id="abstract" name="abstract"/> 
    58. 

  58. 

  59. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    60. 

  60. </div>
    61. 

  61. 

  62. <!-- endheading2div -->
    63. 

  63. <p>The Schiff base 2-[(4-methylphenyl)iminomethyl]-6-methoxyphenol
    64. 

  64. (H<span class="it"><i>L</i></span>) forms a complex with a Zn<span class="sup"><sup>2+</sup></span> atom and two independent
    65. 

  65. thiocyanate ions, [Zn(NCS)<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>15</sub></span>H<span class="inf"><sub>15</sub></span>NO<span class="inf"><sub>2</sub></span>)<span class="inf"><sub>2</sub></span>], in which two phenolate O atoms
    66. 

  66. the two independent Schiff base ligands are coordinated to thee
    67. 

  67. Zn<span class="sup"><sup>2+</sup></span> atom. The protonated imine
    68. 

  68. N atoms are involved in an intramolecular hydrogen bond with the
    69. 

  69. phenoxide group. The Zn atom is also coordinated by two N atoms of
    70. 

  70. two thiocyanate ligands. The coordination environment of the Zn
    71. 

  71. atom is distorted-tetrahedral.</p>
    72. 

  72. </div>
    73. 

  73. 

  74. <!-- endabstractdiv -->
    75. 

  75. <div class="contentslist">
    76. 

  76. <ul>
    77. 

  77. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    78. 

  78. 

  79. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    80. 

  80. 

  81. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    82. 

  82. 

  83. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    84. 

  84. 

  85. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    86. 

  86. 

  87. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    88. 

  88. 

  89. <li><a title="(I)" href="#chemicalname1">Bis{6-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-
    90. 

  90. <span style="font-family:Times">?</span><i>O</i><sup>1</sup>}bis(thiocyanato-<span style="font-family:Times">?</span><i>N</i>)zinc(II)</a> 
    91. 

  91. 

  92. <ul>
    93. 

  93. <li><a title="Crystal data" href="#crystaldata1">Crystal
    94. 

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

  95. 

  96. <li><a title="Data collection" href="#datacollection1">Data
    97. 

  97. collection</a></li>
    98. 

  98. 

  99. <li><a title="Refinement data" href="#refinementdata1">Refinement
    100. 

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

  101. 

  102. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    103. 

  103. 

  104. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
    105. 

  105. coordinates</a></li>
    106. 

  106. 

  107. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    108. 

  108. 

  109. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    110. 

  110. 

  111. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    112. 

  112. 

  113. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    114. 

  114. </ul>
    115. 

  115. </li>
    116. 

  116. 

  117. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    118. 

  118. </ul>
    119. 

  119. </div>
    120. 

  120. 

  121. <!-- endcontentslistdiv -->
    122. 

  122. <div class="comment"><a id="comment" name="comment"/> 
    123. 

  123. 

  124. <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    125. 

  125. </div>
    126. 

  126. 

  127. <!-- endheading2div -->
    128. 

  128. <p>The Schiff base ligands, the products of condensation of
    129. 

  129. <i>o</i>-vanillin with amines, viewed several different kind of
    130. 

  130. coordination modes with the centre metals (Sen <i>et al.</i>,
    131. 

  131. 2006). And, in early articles, researchers have reported three
    132. 

  132. coordination modes of the Schiff base ligand, HL, derived from
    133. 

  133. condensation of <i>o</i>-vanillin and <i>p</i>-toluidine. The first
    134. 

  134. mode was that two O atoms of the Schiff base ligand were
    135. 

  135. coordinated to the centre metal (Zhou &amp; Zhao, 2007; Yu <i>et
    136. 

  136. al.</i>, 2007; Zhao <i>et al.</i>, 2007). The second one was that
    137. 

  137. the ligands coordinate to centre metal through hydroxy O atom and
    138. 

  138. the azomethine N atom (Iyere <i>et al.</i>, 2004). The third one
    139. 

  139. was that the centre metal only coordinated to the phenol O atoms
    140. 

  140. (Zhou <i>et al.</i>, 2007). In fact, there was still another
    141. 

  141. coordination mode of the Schiff base ligand. It was that all the
    142. 

  142. three donor atoms were coordinated to centre metal, but without its
    143. 

  143. X-ray crystallographic conformations (Maurya <i>et al.</i>, 1994).
    144. 

  144. Here we decribe the synthesis and crystal structure of a new
    145. 

  145. zinc(II) complex (Fig. 1), Zn(HL)<sub>2</sub>(NCS)<sub>2</sub>,
    146. 

  146. involing the Schiff base HL, with the third coordination mode.</p>
    147. 

  147. 

  148. <p>As shown in Fig. 1, the tridentate ligands coordinate to the Zn
    149. 

  149. atom through two phenolic hydroxy O atoms and two isothiocyanate N
    150. 

  150. atoms, forming a distorted tetrahedral geometry around the metal
    151. 

  151. ion. The isothiocyanate group was not used as a bridged ligand, in
    152. 

  152. the same way to the other Zn complexes with the ligand of
    153. 

  153. isothiocyanate (Li, 2007; Zhang &amp; Wang, 2007; Groeneveld <i>et
    154. 

  154. al.</i>, 1982).</p>
    155. 

  155. </div>
    156. 

  156. 

  157. <!-- endcommentdiv -->
    158. 

  158. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
    159. 

  159. 

  160. <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    161. 

  161. </div>
    162. 

  162. 

  163. <!-- endheading2div -->
    164. 

  164. <p>For related literature, see: Groeneveld <i>et al.</i> (1982);
    165. 

  165. Iyere <i>et al.</i> (2004); Li (2007); Maurya <i>et al.</i> (1994);
    166. 

  166. Sen <i>et al.</i> (2006); Yu <i>et al.</i> (2007); Zhang &amp; Wang
    167. 

  167. (2007); Zhao <i>et al.</i> (2007); Zhou &amp; Zhao (2007); Zhou
    168. 

  168. <i>et al.</i> (2007). It would be much more useful to readers if
    169. 

  169. the "Related literature" section had some kind of simple
    170. 

  170. sub-division, so that, instead of just "For related
    171. 

  171. literature, see···" it said, for example,
    172. 

  172. "For general background, see···. For related
    173. 

  173. structures, see···.? etc. Please revise this section
    174. 

  174. as indicated.</p>
    175. 

  175. </div>
    176. 

  176. 

  177. <!-- endrelatedliteraturediv -->
    178. 

  178. <div class="experimental"><a id="experimental" name="experimental"/> 
    179. 

  179. 

  180. <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    181. 

  181. </div>
    182. 

  182. 

  183. <!-- endheading2div -->
    184. 

  184. <p>The Schiff base was prepared by refluxing <i>o</i>-vanillin (10
    185. 

  185. mmol, 1.5251 g) and <i>p</i>-toluidine (10 mmol, 1.0700 g) in
    186. 

  186. ethanol. The colour of the mixture changed from light yellow to
    187. 

  187. orange. Then, for the preparation of the complex, the zinc sulfate
    188. 

  188. heptahydrate (1 mmol, 0.2876 g) and potassium thiocyanate (0.1945
    189. 

  189. g, 2 mmol) in methanol (10 ml) was added to a methanol (30 ml)
    190. 

  190. solution of the Schiff base ligand (2 mmol, 0.4826 g). Red crystals
    191. 

  191. were obtained after 10 days.</p>
    192. 

  192. </div>
    193. 

  193. 

  194. <!-- endexperimentaldiv -->
    195. 

  195. <div class="refinement"><a id="refinement" name="refinement"/> 
    196. 

  196. 

  197. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    198. 

  198. </div>
    199. 

  199. 

  200. <!-- endheading2div -->
    201. 

  201. <p>The H atoms bonded to C and N atoms were positioned
    202. 

  202. geometrically and refined using a riding model [aromatic C-H = 0.93
    203. 

  203. Å, methylic C-H = 0.96 Å, N-H = 0.86 Å,
    204. 

  204. <i>U</i><sub>iso</sub>(H) = 1.2 or
    205. 

  205. 1.5<i>U</i><sub>eq</sub>(C,N)].</p>
    206. 

  206. </div>
    207. 

  207. 

  208. <!-- endrefinementdiv -->
    209. 

  209. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
    210. 

  210. 

  211. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    212. 

  212. </div>
    213. 

  213. 

  214. <!-- endheading2div -->
    215. 

  215. <p>Data collection: <i>APEX2</i> (Bruker, 2004); cell refinement:
    216. 

  216. <i>SAINT</i> (Bruker, 2004); data reduction: <i>SAINT</i> (Bruker,
    217. 

  217. 2004); program(s) used to solve structure: <i>SHELXTL</i>
    218. 

  218. (Sheldrick, 2008); program(s) used to refine structure:
    219. 

  219. <i>SHELXTL</i> (Sheldrick, 2008); molecular graphics:
    220. 

  220. <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
    221. 

  221. for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
    222. 

  222. </div>
    223. 

  223. 

  224. <!-- endcomputingdetailsdiv -->
    225. 

  225. <div class="schemes"><a href="./at2651scheme1.gif"/></div>
    226. 

  226. 

  227. <!-- endschemesdiv -->
    228. 

  228. <div class="figures"><a id="figures" name="figures"/> 
    229. 

  229. 

  230. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    231. 

  231. </div>
    232. 

  232. 

  233. <!-- endheading2div -->
    234. 

  234. <table style="table-layout:fixed" width="100%" class="nodecs">
    235. 

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

  236. <col width="110"/>
    237. 

  237. <col/></colgroup>
    238. 

  238. 

  239. <tr>
    240. 

  240. <td class="nodecs" align="center" width="110"><a href="./at2651fig1.html"><img width="100" src="./at2651fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    241. 

  241. <td class="nodecs" valign="middle">Fig. 1. The molecular structure
    242. 

  242. of the title complex, showing the atom-labelling scheme.
    243. 

  243. Displacement ellipsoids are drawn at the 30% probability level.
    244. 

  244. </td>
    245. 

  245. </tr>
    246. 

  246. </table>
    247. 

  247. </div>
    248. 

  248. 

  249. <!-- endfiguresdiv -->
    250. 

  250. <div class="datablock1">
    251. 

  251. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Bis{6-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-
    252. 

  252. <span style="font-family:Times">?</span><i>O</i><sup>1</sup>}bis(thiocyanato-<span style="font-family:Times">?</span><i>N</i>)zinc(II) <span class="toplink"><a class="buttons" href="#top">top</a></span>
    253. 

  253. <!-- endtoplinkspan -->
    254. 

  254. </div>
    255. 

  255. 

  256. <!-- endheading2div -->
    257. 

  257. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    258. 

  258. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    259. 

  259. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    260. 

  260. <colgroup span="2">
    261. 

  261. <col width="50%"/>
    262. 

  262. <col width="50%"/></colgroup>
    263. 

  263. 

  264. <tr>
    265. 

  265. <td width="50%" class="tabledata">
    266. 

  266. [Zn(NCS)<sub>2</sub>(C<sub>15</sub>H<sub>15</sub>NO<sub>2</sub>)<sub>
    267. 

  267. 2</sub>]</td>
    268. 

  268. <td width="50%" class="tabledata"><i>Z</i> = 2</td>
    269. 

  269. </tr>
    270. 

  270. 

  271. <tr>
    272. 

  272. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    273. 

  273. 664.13</td>
    274. 

  274. <td width="50%" class="tabledata"><i>F</i><sub>000</sub> = 688</td>
    275. 

  275. </tr>
    276. 

  276. 

  277. <tr>
    278. 

  278. <td width="50%" class="tabledata">Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td>
    279. 

  279. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.370 Mg
    280. 

  280. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    281. 

  281. </tr>
    282. 

  282. 

  283. <tr>
    284. 

  284. <td width="50%" class="tabledata">Hall symbol: -P 1</td>
    285. 

  285. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
    286. 

  286. <span style="font-family:Times">?</span> = 0.71073 Å</td>
    287. 

  287. </tr>
    288. 

  288. 

  289. <tr>
    290. 

  290. <td width="50%" class="tabledata"><i>a</i> = 9.3830 (2) Å</td>
    291. 

  291. <td width="50%" class="tabledata">Cell parameters from 5295
    292. 

  292. reflections</td>
    293. 

  293. </tr>
    294. 

  294. 

  295. <tr>
    296. 

  296. <td width="50%" class="tabledata"><i>b</i> = 11.7146 (2)
    297. 

  297. Å</td>
    298. 

  298. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 1.4-25.0º</td>
    299. 

  299. </tr>
    300. 

  300. 

  301. <tr>
    302. 

  302. <td width="50%" class="tabledata"><i>c</i> = 15.7328 (3)
    303. 

  303. Å</td>
    304. 

  304. <td width="50%" class="tabledata">µ = 0.93 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    305. 

  305. </tr>
    306. 

  306. 

  307. <tr>
    308. 

  308. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 107.7830 (10)º</td>
    309. 

  309. <td width="50%" class="tabledata"><i>T</i> = 296 (2) K</td>
    310. 

  310. </tr>
    311. 

  311. 

  312. <tr>
    313. 

  313. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 99.4450 (10)º</td>
    314. 

  314. <td width="50%" class="tabledata">Block, red</td>
    315. 

  315. </tr>
    316. 

  316. 

  317. <tr>
    318. 

  318. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 94.1730 (10)º</td>
    319. 

  319. <td width="50%" class="tabledata">0.23 × 0.18 × 0.07
    320. 

  320. mm</td>
    321. 

  321. </tr>
    322. 

  322. 

  323. <tr>
    324. 

  324. <td width="50%" class="tabledata"><i>V</i> = 1610.41 (5)
    325. 

  325. Å<sup>3</sup></td>
    326. 

  326. <td width="50%" class="tabledata"/>
    327. 

  327. </tr>
    328. 

  328. </table>
    329. 

  329. 

  330. <!-- endtabledatatable -->
    331. 

  331. </div>
    332. 

  332. 

  333. <!-- endtablewrapcrystaldatalongdiv -->
    334. 

  334. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    335. 

  335. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    336. 

  336. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    337. 

  337. <colgroup span="2">
    338. 

  338. <col width="50%"/>
    339. 

  339. <col width="50%"/></colgroup>
    340. 

  340. 

  341. <tr>
    342. 

  342. <td width="50%" class="tabledata">Bruker APEXII area-detector<br/>
    343. 

  343. diffractometer</td>
    344. 

  344. <td width="50%" class="tabledata">5672 independent reflections</td>
    345. 

  345. </tr>
    346. 

  346. 

  347. <tr>
    348. 

  348. <td width="50%" class="tabledata">Radiation source: fine-focus
    349. 

  349. sealed tube</td>
    350. 

  350. <td width="50%" class="tabledata">3679 reflections with <i>I</i>
    351. 

  351. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    352. 

  352. </tr>
    353. 

  353. 

  354. <tr>
    355. 

  355. <td width="50%" class="tabledata">Monochromator: graphite</td>
    356. 

  356. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    357. 

  357. 0.034</td>
    358. 

  358. </tr>
    359. 

  359. 

  360. <tr>
    361. 

  361. <td width="50%" class="tabledata"><i>T</i> = 296(2) K</td>
    362. 

  362. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
    363. 

  363. 25.0º</td>
    364. 

  364. </tr>
    365. 

  365. 

  366. <tr>
    367. 

  367. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> scans</td>
    368. 

  368. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
    369. 

  369. 1.4º</td>
    370. 

  370. </tr>
    371. 

  371. 

  372. <tr>
    373. 

  373. <td width="50%" class="tabledata">Absorption correction:
    374. 

  374. multi-scan<br/>
    375. 

  375. (SADABS; Sheldrick, 1996)</td>
    376. 

  376. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>11?11</td>
    377. 

  377. </tr>
    378. 

  378. 

  379. <tr>
    380. 

  380. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.817,
    381. 

  381. <i>T</i><sub>max</sub> = 0.940</td>
    382. 

  382. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>13?13</td>
    383. 

  383. </tr>
    384. 

  384. 

  385. <tr>
    386. 

  386. <td width="50%" class="tabledata">20903 measured reflections</td>
    387. 

  387. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>16?18</td>
    388. 

  388. </tr>
    389. 

  389. </table>
    390. 

  390. 

  391. <!-- endtabledatatable -->
    392. 

  392. </div>
    393. 

  393. 

  394. <!-- endtablewrapdatacollectionlongdiv -->
    395. 

  395. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    396. 

  396. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    397. 

  397. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    398. 

  398. <colgroup span="2">
    399. 

  399. <col width="50%"/>
    400. 

  400. <col width="50%"/></colgroup>
    401. 

  401. 

  402. <tr>
    403. 

  403. <td width="50%" class="tabledata">Refinement on
    404. 

  404. <i>F</i><sup>2</sup></td>
    405. 

  405. <td width="50%" class="tabledata">Secondary atom site location:
    406. 

  406. difference Fourier map</td>
    407. 

  407. </tr>
    408. 

  408. 

  409. <tr>
    410. 

  410. <td width="50%" class="tabledata">Least-squares matrix: full</td>
    411. 

  411. <td width="50%" class="tabledata">Hydrogen site location: inferred
    412. 

  412. from neighbouring sites</td>
    413. 

  413. </tr>
    414. 

  414. 

  415. <tr>
    416. 

  416. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    417. 

  417. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    418. 

  418. 0.040</td>
    419. 

  419. <td width="50%" class="tabledata">H-atom parameters
    420. 

  420. constrained</td>
    421. 

  421. </tr>
    422. 

  422. 

  423. <tr>
    424. 

  424. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    425. 

  425. 0.106</td>
    426. 

  426. <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>
    427. 

  427. 2</sup>) + (0.0521<i>P</i>)<sup>2</sup>]<br/>
    428. 

  428. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
    429. 

  429. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
    430. 

  430. </tr>
    431. 

  431. 

  432. <tr>
    433. 

  433. <td width="50%" class="tabledata"><i>S</i> = 1.02</td>
    434. 

  434. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
    435. 

  435. 0.001</td>
    436. 

  436. </tr>
    437. 

  437. 

  438. <tr>
    439. 

  439. <td width="50%" class="tabledata">5672 reflections</td>
    440. 

  440. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.30 e
    441. 

  441. 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">388 parameters</td>
    446. 

  446. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.24 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></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">Extinction correction: none</td>
    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. [Zn(NCS)<sub>2</sub>(C<sub>15</sub>H<sub>15</sub>NO<sub>2</sub>)<sub>
    470. 

  470. 2</sub>]</td>
    471. 

  471. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 94.1730 (10)º</td>
    472. 

  472. </tr>
    473. 

  473. 

  474. <tr>
    475. 

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

  476. 664.13</td>
    477. 

  477. <td width="50%" class="tabledata"><i>V</i> = 1610.41 (5)
    478. 

  478. Å<sup>3</sup></td>
    479. 

  479. </tr>
    480. 

  480. 

  481. <tr>
    482. 

  482. <td width="50%" class="tabledata">Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td>
    483. 

  483. <td width="50%" class="tabledata"><i>Z</i> = 2</td>
    484. 

  484. </tr>
    485. 

  485. 

  486. <tr>
    487. 

  487. <td width="50%" class="tabledata"><i>a</i> = 9.3830 (2) Å</td>
    488. 

  488. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
    489. 

  489. </tr>
    490. 

  490. 

  491. <tr>
    492. 

  492. <td width="50%" class="tabledata"><i>b</i> = 11.7146 (2)
    493. 

  493. Å</td>
    494. 

  494. <td width="50%" class="tabledata">µ = 0.93 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    495. 

  495. </tr>
    496. 

  496. 

  497. <tr>
    498. 

  498. <td width="50%" class="tabledata"><i>c</i> = 15.7328 (3)
    499. 

  499. Å</td>
    500. 

  500. <td width="50%" class="tabledata"><i>T</i> = 296 (2) K</td>
    501. 

  501. </tr>
    502. 

  502. 

  503. <tr>
    504. 

  504. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 107.7830 (10)º</td>
    505. 

  505. <td width="50%" class="tabledata">0.23 × 0.18 × 0.07
    506. 

  506. mm</td>
    507. 

  507. </tr>
    508. 

  508. 

  509. <tr>
    510. 

  510. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 99.4450 (10)º</td>
    511. 

  511. <td width="50%" class="tabledata"/>
    512. 

  512. </tr>
    513. 

  513. </table>
    514. 

  514. 

  515. <!-- endtabledatatable -->
    516. 

  516. </div>
    517. 

  517. 

  518. <!-- endtablewrapcrystaldatashortdiv -->
    519. 

  519. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    520. 

  520. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    521. 

  521. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    522. 

  522. <colgroup span="2">
    523. 

  523. <col width="50%"/>
    524. 

  524. <col width="50%"/></colgroup>
    525. 

  525. 

  526. <tr>
    527. 

  527. <td width="50%" class="tabledata">Bruker APEXII area-detector<br/>
    528. 

  528. diffractometer</td>
    529. 

  529. <td width="50%" class="tabledata">5672 independent reflections</td>
    530. 

  530. </tr>
    531. 

  531. 

  532. <tr>
    533. 

  533. <td width="50%" class="tabledata">Absorption correction:
    534. 

  534. multi-scan<br/>
    535. 

  535. (SADABS; Sheldrick, 1996)</td>
    536. 

  536. <td width="50%" class="tabledata">3679 reflections with <i>I</i>
    537. 

  537. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    538. 

  538. </tr>
    539. 

  539. 

  540. <tr>
    541. 

  541. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.817,
    542. 

  542. <i>T</i><sub>max</sub> = 0.940</td>
    543. 

  543. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    544. 

  544. 0.034</td>
    545. 

  545. </tr>
    546. 

  546. 

  547. <tr>
    548. 

  548. <td width="50%" class="tabledata">20903 measured reflections</td>
    549. 

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

  550. </tr>
    551. 

  551. </table>
    552. 

  552. 

  553. <!-- endtabledatatable -->
    554. 

  554. </div>
    555. 

  555. 

  556. <!-- endtablewrapdatacollectionshortdiv -->
    557. 

  557. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    558. 

  558. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    559. 

  559. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    560. 

  560. <colgroup span="2">
    561. 

  561. <col width="50%"/>
    562. 

  562. <col width="50%"/></colgroup>
    563. 

  563. 

  564. <tr>
    565. 

  565. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    566. 

  566. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    567. 

  567. 0.040</td>
    568. 

  568. <td width="50%" class="tabledata">388 parameters</td>
    569. 

  569. </tr>
    570. 

  570. 

  571. <tr>
    572. 

  572. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    573. 

  573. 0.106</td>
    574. 

  574. <td width="50%" class="tabledata">H-atom parameters
    575. 

  575. constrained</td>
    576. 

  576. </tr>
    577. 

  577. 

  578. <tr>
    579. 

  579. <td width="50%" class="tabledata"><i>S</i> = 1.02</td>
    580. 

  580. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.30 e
    581. 

  581. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    582. 

  582. </tr>
    583. 

  583. 

  584. <tr>
    585. 

  585. <td width="50%" class="tabledata">5672 reflections</td>
    586. 

  586. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.24 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    587. 

  587. </tr>
    588. 

  588. </table>
    589. 

  589. 

  590. <!-- endtabledatatable -->
    591. 

  591. </div>
    592. 

  592. 

  593. <!-- endtablewraprefinementdatashortdiv -->
    594. 

  594. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    595. 

  595. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    596. 

  596. <table style="table-layout:fixed" width="100%" class="tabledata">
    597. 

  597. <tr>
    598. 

  598. <td class="tabledata">
    599. 

  599. <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
    600. 

  600. dihedral angle between two l.s. planes) are estimated using the
    601. 

  601. full covariance matrix. The cell e.s.d.'s are taken into
    602. 

  602. account individually in the estimation of e.s.d.'s in
    603. 

  603. distances, angles and torsion angles; correlations between
    604. 

  604. e.s.d.'s in cell parameters are only used when they are defined
    605. 

  605. by crystal symmetry. An approximate (isotropic) treatment of cell
    606. 

  606. e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    607. 

  607. planes.</p>
    608. 

  608. </td>
    609. 

  609. </tr>
    610. 

  610. 

  611. <tr>
    612. 

  612. <td class="tabledata">
    613. 

  613. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
    614. 

  614. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
    615. 

  615. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
    616. 

  616. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
    617. 

  617. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
    618. 

  618. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
    619. 

  619. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
    620. 

  620. not relevant to the choice of reflections for refinement.
    621. 

  621. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
    622. 

  622. about twice as large as those based on <i>F</i>, and <i>R</i>-
    623. 

  623. factors based on ALL data will be even larger.</p>
    624. 

  624. </td>
    625. 

  625. </tr>
    626. 

  626. </table>
    627. 

  627. </div>
    628. 

  628. 

  629. <!-- endspecialdetailsdiv -->
    630. 

  630. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    631. 

  631. equivalent isotropic displacement parameters
    632. 

  632. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    633. 

  633. <!-- endtoplinkspan -->
    634. 

  634. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    635. 

  635. <tr>
    636. 

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

  637. <td class="tabledata"><i>x</i></td>
    638. 

  638. <td class="tabledata"><i>y</i></td>
    639. 

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

  640. <td class="tabledata">
    641. 

  641. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    642. 

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

  643. </tr>
    644. 

  644. 

  645. <tr>
    646. 

  646. <td class="tabledata">Zn1</td>
    647. 

  647. <td class="tabledata"><span style="font-family:Times">?</span>0.34621 (3)</td>
    648. 

  648. <td class="tabledata"><span style="font-family:Times">?</span>0.06960 (3)</td>
    649. 

  649. <td class="tabledata">0.25870 (2)</td>
    650. 

  650. <td class="tabledata">0.06223 (15)</td>
    651. 

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

  652. </tr>
    653. 

  653. 

  654. <tr>
    655. 

  655. <td class="tabledata">S1</td>
    656. 

  656. <td class="tabledata"><span style="font-family:Times">?</span>0.56733 (13)</td>
    657. 

  657. <td class="tabledata"><span style="font-family:Times">?</span>0.44672 (8)</td>
    658. 

  658. <td class="tabledata">0.24413 (7)</td>
    659. 

  659. <td class="tabledata">0.1062 (4)</td>
    660. 

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

  661. </tr>
    662. 

  662. 

  663. <tr>
    664. 

  664. <td class="tabledata">O1</td>
    665. 

  665. <td class="tabledata"><span style="font-family:Times">?</span>0.3477 (3)</td>
    666. 

  666. <td class="tabledata">0.1704 (2)</td>
    667. 

  667. <td class="tabledata">0.25578 (15)</td>
    668. 

  668. <td class="tabledata">0.0886 (7)</td>
    669. 

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

  670. </tr>
    671. 

  671. 

  672. <tr>
    673. 

  673. <td class="tabledata">N1</td>
    674. 

  674. <td class="tabledata"><span style="font-family:Times">?</span>0.4233 (3)</td>
    675. 

  675. <td class="tabledata"><span style="font-family:Times">?</span>0.2404 (3)</td>
    676. 

  676. <td class="tabledata">0.2301 (2)</td>
    677. 

  677. <td class="tabledata">0.0835 (8)</td>
    678. 

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

  679. </tr>
    680. 

  680. 

  681. <tr>
    682. 

  682. <td class="tabledata">C1</td>
    683. 

  683. <td class="tabledata"><span style="font-family:Times">?</span>1.0051 (5)</td>
    684. 

  684. <td class="tabledata"><span style="font-family:Times">?</span>0.6559 (3)</td>
    685. 

  685. <td class="tabledata"><span style="font-family:Times">?</span>0.1553 (2)</td>
    686. 

  686. <td class="tabledata">0.1179 (15)</td>
    687. 

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

  688. </tr>
    689. 

  689. 

  690. <tr>
    691. 

  691. <td class="tabledata">H1B</td>
    692. 

  692. <td class="tabledata"><span style="font-family:Times">?</span>1.1012</td>
    693. 

  693. <td class="tabledata"><span style="font-family:Times">?</span>0.6514</td>
    694. 

  694. <td class="tabledata"><span style="font-family:Times">?</span>0.1852</td>
    695. 

  695. <td class="tabledata">0.177*</td>
    696. 

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

  697. </tr>
    698. 

  698. 

  699. <tr>
    700. 

  700. <td class="tabledata">H1C</td>
    701. 

  701. <td class="tabledata"><span style="font-family:Times">?</span>1.0118</td>
    702. 

  702. <td class="tabledata"><span style="font-family:Times">?</span>0.6975</td>
    703. 

  703. <td class="tabledata"><span style="font-family:Times">?</span>0.1118</td>
    704. 

  704. <td class="tabledata">0.177*</td>
    705. 

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

  706. </tr>
    707. 

  707. 

  708. <tr>
    709. 

  709. <td class="tabledata">H1D</td>
    710. 

  710. <td class="tabledata"><span style="font-family:Times">?</span>0.9522</td>
    711. 

  711. <td class="tabledata"><span style="font-family:Times">?</span>0.6990</td>
    712. 

  712. <td class="tabledata"><span style="font-family:Times">?</span>0.1996</td>
    713. 

  713. <td class="tabledata">0.177*</td>
    714. 

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

  715. </tr>
    716. 

  716. 

  717. <tr>
    718. 

  718. <td class="tabledata">S2</td>
    719. 

  719. <td class="tabledata">0.05039 (9)</td>
    720. 

  720. <td class="tabledata">0.03726 (9)</td>
    721. 

  721. <td class="tabledata">0.14475 (6)</td>
    722. 

  722. <td class="tabledata">0.0846 (3)</td>
    723. 

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

  724. </tr>
    725. 

  725. 

  726. <tr>
    727. 

  727. <td class="tabledata">O2</td>
    728. 

  728. <td class="tabledata"><span style="font-family:Times">?</span>0.5052 (2)</td>
    729. 

  729. <td class="tabledata"><span style="font-family:Times">?</span>0.04420 (18)</td>
    730. 

  730. <td class="tabledata">0.16903 (13)</td>
    731. 

  731. <td class="tabledata">0.0691 (6)</td>
    732. 

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

  733. </tr>
    734. 

  734. 

  735. <tr>
    736. 

  736. <td class="tabledata">N2</td>
    737. 

  737. <td class="tabledata"><span style="font-family:Times">?</span>0.1629 (3)</td>
    738. 

  738. <td class="tabledata"><span style="font-family:Times">?</span>0.0426 (3)</td>
    739. 

  739. <td class="tabledata">0.22310 (19)</td>
    740. 

  740. <td class="tabledata">0.0825 (8)</td>
    741. 

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

  742. </tr>
    743. 

  743. 

  744. <tr>
    745. 

  745. <td class="tabledata">C2</td>
    746. 

  746. <td class="tabledata"><span style="font-family:Times">?</span>0.9261 (5)</td>
    747. 

  747. <td class="tabledata"><span style="font-family:Times">?</span>0.5293 (3)</td>
    748. 

  748. <td class="tabledata"><span style="font-family:Times">?</span>0.1067 (2)</td>
    749. 

  749. <td class="tabledata">0.0859 (11)</td>
    750. 

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

  751. </tr>
    752. 

  752. 

  753. <tr>
    754. 

  754. <td class="tabledata">N3</td>
    755. 

  755. <td class="tabledata"><span style="font-family:Times">?</span>0.7024 (2)</td>
    756. 

  756. <td class="tabledata"><span style="font-family:Times">?</span>0.1806 (2)</td>
    757. 

  757. <td class="tabledata">0.03326 (16)</td>
    758. 

  758. <td class="tabledata">0.0646 (7)</td>
    759. 

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

  760. </tr>
    761. 

  761. 

  762. <tr>
    763. 

  763. <td class="tabledata">H3A</td>
    764. 

  764. <td class="tabledata"><span style="font-family:Times">?</span>0.6358</td>
    765. 

  765. <td class="tabledata"><span style="font-family:Times">?</span>0.1743</td>
    766. 

  766. <td class="tabledata">0.0797</td>
    767. 

  767. <td class="tabledata">0.077*</td>
    768. 

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

  769. </tr>
    770. 

  770. 

  771. <tr>
    772. 

  772. <td class="tabledata">O3</td>
    773. 

  773. <td class="tabledata"><span style="font-family:Times">?</span>0.1914 (2)</td>
    774. 

  774. <td class="tabledata"><span style="font-family:Times">?</span>0.1235 (2)</td>
    775. 

  775. <td class="tabledata">0.39664 (15)</td>
    776. 

  776. <td class="tabledata">0.0845 (7)</td>
    777. 

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

  778. </tr>
    779. 

  779. 

  780. <tr>
    781. 

  781. <td class="tabledata">C3</td>
    782. 

  782. <td class="tabledata"><span style="font-family:Times">?</span>0.7856 (5)</td>
    783. 

  783. <td class="tabledata"><span style="font-family:Times">?</span>0.5117 (4)</td>
    784. 

  784. <td class="tabledata"><span style="font-family:Times">?</span>0.0581 (3)</td>
    785. 

  785. <td class="tabledata">0.0969 (12)</td>
    786. 

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

  787. </tr>
    788. 

  788. 

  789. <tr>
    790. 

  790. <td class="tabledata">H3B</td>
    791. 

  791. <td class="tabledata"><span style="font-family:Times">?</span>0.7386</td>
    792. 

  792. <td class="tabledata"><span style="font-family:Times">?</span>0.5786</td>
    793. 

  793. <td class="tabledata"><span style="font-family:Times">?</span>0.0571</td>
    794. 

  794. <td class="tabledata">0.116*</td>
    795. 

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

  796. </tr>
    797. 

  797. 

  798. <tr>
    799. 

  799. <td class="tabledata">O4</td>
    800. 

  800. <td class="tabledata"><span style="font-family:Times">?</span>0.3720 (2)</td>
    801. 

  801. <td class="tabledata">0.03332 (17)</td>
    802. 

  802. <td class="tabledata">0.37738 (12)</td>
    803. 

  803. <td class="tabledata">0.0650 (5)</td>
    804. 

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

  805. </tr>
    806. 

  806. 

  807. <tr>
    808. 

  808. <td class="tabledata">N4</td>
    809. 

  809. <td class="tabledata"><span style="font-family:Times">?</span>0.5101 (2)</td>
    810. 

  810. <td class="tabledata">0.2110 (2)</td>
    811. 

  811. <td class="tabledata">0.44824 (15)</td>
    812. 

  812. <td class="tabledata">0.0573 (6)</td>
    813. 

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

  814. </tr>
    815. 

  815. 

  816. <tr>
    817. 

  817. <td class="tabledata">H4A</td>
    818. 

  818. <td class="tabledata"><span style="font-family:Times">?</span>0.4896</td>
    819. 

  819. <td class="tabledata">0.1612</td>
    820. 

  820. <td class="tabledata">0.4004</td>
    821. 

  821. <td class="tabledata">0.069*</td>
    822. 

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

  823. </tr>
    824. 

  824. 

  825. <tr>
    826. 

  826. <td class="tabledata">C4</td>
    827. 

  827. <td class="tabledata"><span style="font-family:Times">?</span>0.7124 (4)</td>
    828. 

  828. <td class="tabledata"><span style="font-family:Times">?</span>0.3966 (3)</td>
    829. 

  829. <td class="tabledata"><span style="font-family:Times">?</span>0.0106 (2)</td>
    830. 

  830. <td class="tabledata">0.0852 (10)</td>
    831. 

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

  832. </tr>
    833. 

  833. 

  834. <tr>
    835. 

  835. <td class="tabledata">H4B</td>
    836. 

  836. <td class="tabledata"><span style="font-family:Times">?</span>0.6186</td>
    837. 

  837. <td class="tabledata"><span style="font-family:Times">?</span>0.3867</td>
    838. 

  838. <td class="tabledata">0.0232</td>
    839. 

  839. <td class="tabledata">0.102*</td>
    840. 

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

  841. </tr>
    842. 

  842. 

  843. <tr>
    844. 

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

  845. <td class="tabledata"><span style="font-family:Times">?</span>0.7802 (3)</td>
    846. 

  846. <td class="tabledata"><span style="font-family:Times">?</span>0.2975 (3)</td>
    847. 

  847. <td class="tabledata"><span style="font-family:Times">?</span>0.0143 (2)</td>
    848. 

  848. <td class="tabledata">0.0650 (8)</td>
    849. 

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

  850. </tr>
    851. 

  851. 

  852. <tr>
    853. 

  853. <td class="tabledata">C6</td>
    854. 

  854. <td class="tabledata"><span style="font-family:Times">?</span>0.9205 (4)</td>
    855. 

  855. <td class="tabledata"><span style="font-family:Times">?</span>0.3138 (3)</td>
    856. 

  856. <td class="tabledata"><span style="font-family:Times">?</span>0.0617 (2)</td>
    857. 

  857. <td class="tabledata">0.0771 (9)</td>
    858. 

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

  859. </tr>
    860. 

  860. 

  861. <tr>
    862. 

  862. <td class="tabledata">H6A</td>
    863. 

  863. <td class="tabledata"><span style="font-family:Times">?</span>0.9679</td>
    864. 

  864. <td class="tabledata"><span style="font-family:Times">?</span>0.2472</td>
    865. 

  865. <td class="tabledata"><span style="font-family:Times">?</span>0.0631</td>
    866. 

  866. <td class="tabledata">0.093*</td>
    867. 

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

  868. </tr>
    869. 

  869. 

  870. <tr>
    871. 

  871. <td class="tabledata">C7</td>
    872. 

  872. <td class="tabledata"><span style="font-family:Times">?</span>0.9912 (4)</td>
    873. 

  873. <td class="tabledata"><span style="font-family:Times">?</span>0.4295 (4)</td>
    874. 

  874. <td class="tabledata"><span style="font-family:Times">?</span>0.1073 (2)</td>
    875. 

  875. <td class="tabledata">0.0851 (10)</td>
    876. 

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

  877. </tr>
    878. 

  878. 

  879. <tr>
    880. 

  880. <td class="tabledata">H7A</td>
    881. 

  881. <td class="tabledata"><span style="font-family:Times">?</span>1.0862</td>
    882. 

  882. <td class="tabledata"><span style="font-family:Times">?</span>0.4393</td>
    883. 

  883. <td class="tabledata"><span style="font-family:Times">?</span>0.1395</td>
    884. 

  884. <td class="tabledata">0.102*</td>
    885. 

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

  886. </tr>
    887. 

  887. 

  888. <tr>
    889. 

  889. <td class="tabledata">C8</td>
    890. 

  890. <td class="tabledata"><span style="font-family:Times">?</span>0.7217 (3)</td>
    891. 

  891. <td class="tabledata"><span style="font-family:Times">?</span>0.0826 (3)</td>
    892. 

  892. <td class="tabledata">0.0137 (2)</td>
    893. 

  893. <td class="tabledata">0.0647 (8)</td>
    894. 

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

  895. </tr>
    896. 

  896. 

  897. <tr>
    898. 

  898. <td class="tabledata">H8A</td>
    899. 

  899. <td class="tabledata"><span style="font-family:Times">?</span>0.7944</td>
    900. 

  900. <td class="tabledata"><span style="font-family:Times">?</span>0.0879</td>
    901. 

  901. <td class="tabledata"><span style="font-family:Times">?</span>0.0357</td>
    902. 

  902. <td class="tabledata">0.078*</td>
    903. 

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

  904. </tr>
    905. 

  905. 

  906. <tr>
    907. 

  907. <td class="tabledata">C9</td>
    908. 

  908. <td class="tabledata"><span style="font-family:Times">?</span>0.6408 (3)</td>
    909. 

  909. <td class="tabledata">0.0308 (3)</td>
    910. 

  910. <td class="tabledata">0.06162 (19)</td>
    911. 

  911. <td class="tabledata">0.0576 (8)</td>
    912. 

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

  913. </tr>
    914. 

  914. 

  915. <tr>
    916. 

  916. <td class="tabledata">C10</td>
    917. 

  917. <td class="tabledata"><span style="font-family:Times">?</span>0.5307 (3)</td>
    918. 

  918. <td class="tabledata">0.0460 (3)</td>
    919. 

  919. <td class="tabledata">0.13859 (19)</td>
    920. 

  920. <td class="tabledata">0.0560 (7)</td>
    921. 

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

  922. </tr>
    923. 

  923. 

  924. <tr>
    925. 

  925. <td class="tabledata">C11</td>
    926. 

  926. <td class="tabledata"><span style="font-family:Times">?</span>0.4505 (3)</td>
    927. 

  927. <td class="tabledata">0.1624 (3)</td>
    928. 

  928. <td class="tabledata">0.18105 (19)</td>
    929. 

  929. <td class="tabledata">0.0637 (8)</td>
    930. 

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

  931. </tr>
    932. 

  932. 

  933. <tr>
    934. 

  934. <td class="tabledata">C12</td>
    935. 

  935. <td class="tabledata"><span style="font-family:Times">?</span>0.4809 (4)</td>
    936. 

  936. <td class="tabledata">0.2564 (3)</td>
    937. 

  937. <td class="tabledata">0.1503 (2)</td>
    938. 

  938. <td class="tabledata">0.0739 (9)</td>
    939. 

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

  940. </tr>
    941. 

  941. 

  942. <tr>
    943. 

  943. <td class="tabledata">H12A</td>
    944. 

  944. <td class="tabledata"><span style="font-family:Times">?</span>0.4268</td>
    945. 

  945. <td class="tabledata">0.3322</td>
    946. 

  946. <td class="tabledata">0.1794</td>
    947. 

  947. <td class="tabledata">0.089*</td>
    948. 

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

  949. </tr>
    950. 

  950. 

  951. <tr>
    952. 

  952. <td class="tabledata">C13</td>
    953. 

  953. <td class="tabledata"><span style="font-family:Times">?</span>0.5930 (4)</td>
    954. 

  954. <td class="tabledata">0.2400 (3)</td>
    955. 

  955. <td class="tabledata">0.0753 (2)</td>
    956. 

  956. <td class="tabledata">0.0845 (10)</td>
    957. 

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

  958. </tr>
    959. 

  959. 

  960. <tr>
    961. 

  961. <td class="tabledata">H13A</td>
    962. 

  962. <td class="tabledata"><span style="font-family:Times">?</span>0.6141</td>
    963. 

  963. <td class="tabledata">0.3051</td>
    964. 

  964. <td class="tabledata">0.0555</td>
    965. 

  965. <td class="tabledata">0.101*</td>
    966. 

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

  967. </tr>
    968. 

  968. 

  969. <tr>
    970. 

  970. <td class="tabledata">C14</td>
    971. 

  971. <td class="tabledata"><span style="font-family:Times">?</span>0.6699 (4)</td>
    972. 

  972. <td class="tabledata">0.1308 (3)</td>
    973. 

  973. <td class="tabledata">0.0321 (2)</td>
    974. 

  974. <td class="tabledata">0.0747 (9)</td>
    975. 

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

  976. </tr>
    977. 

  977. 

  978. <tr>
    979. 

  979. <td class="tabledata">H14A</td>
    980. 

  980. <td class="tabledata"><span style="font-family:Times">?</span>0.7435</td>
    981. 

  981. <td class="tabledata">0.1206</td>
    982. 

  982. <td class="tabledata"><span style="font-family:Times">?</span>0.0180</td>
    983. 

  983. <td class="tabledata">0.090*</td>
    984. 

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

  985. </tr>
    986. 

  986. 

  987. <tr>
    988. 

  988. <td class="tabledata">C15</td>
    989. 

  989. <td class="tabledata"><span style="font-family:Times">?</span>0.2359 (5)</td>
    990. 

  990. <td class="tabledata">0.2698 (3)</td>
    991. 

  991. <td class="tabledata">0.2892 (3)</td>
    992. 

  992. <td class="tabledata">0.1144 (14)</td>
    993. 

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

  994. </tr>
    995. 

  995. 

  996. <tr>
    997. 

  997. <td class="tabledata">H15A</td>
    998. 

  998. <td class="tabledata"><span style="font-family:Times">?</span>0.1725</td>
    999. 

  999. <td class="tabledata">0.2635</td>
    1000. 

  1000. <td class="tabledata">0.3416</td>
    1001. 

  1001. <td class="tabledata">0.172*</td>
    1002. 

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

  1003. </tr>
    1004. 

  1004. 

  1005. <tr>
    1006. 

  1006. <td class="tabledata">H15B</td>
    1007. 

  1007. <td class="tabledata"><span style="font-family:Times">?</span>0.2783</td>
    1008. 

  1008. <td class="tabledata">0.3437</td>
    1009. 

  1009. <td class="tabledata">0.3059</td>
    1010. 

  1010. <td class="tabledata">0.172*</td>
    1011. 

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

  1012. </tr>
    1013. 

  1013. 

  1014. <tr>
    1015. 

  1015. <td class="tabledata">H15C</td>
    1016. 

  1016. <td class="tabledata"><span style="font-family:Times">?</span>0.1810</td>
    1017. 

  1017. <td class="tabledata">0.2697</td>
    1018. 

  1018. <td class="tabledata">0.2428</td>
    1019. 

  1019. <td class="tabledata">0.172*</td>
    1020. 

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

  1021. </tr>
    1022. 

  1022. 

  1023. <tr>
    1024. 

  1024. <td class="tabledata">C16</td>
    1025. 

  1025. <td class="tabledata"><span style="font-family:Times">?</span>0.9135 (4)</td>
    1026. 

  1026. <td class="tabledata">0.5296 (3)</td>
    1027. 

  1027. <td class="tabledata">0.3767 (3)</td>
    1028. 

  1028. <td class="tabledata">0.1022 (12)</td>
    1029. 

  1029. <td class="tabledata"/>
    1030. 

  1030. </tr>
    1031. 

  1031. 

  1032. <tr>
    1033. 

  1033. <td class="tabledata">H16A</td>
    1034. 

  1034. <td class="tabledata"><span style="font-family:Times">?</span>0.9594</td>
    1035. 

  1035. <td class="tabledata">0.5009</td>
    1036. 

  1036. <td class="tabledata">0.3135</td>
    1037. 

  1037. <td class="tabledata">0.153*</td>
    1038. 

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

  1039. </tr>
    1040. 

  1040. 

  1041. <tr>
    1042. 

  1042. <td class="tabledata">H16B</td>
    1043. 

  1043. <td class="tabledata"><span style="font-family:Times">?</span>0.8613</td>
    1044. 

  1044. <td class="tabledata">0.6089</td>
    1045. 

  1045. <td class="tabledata">0.3911</td>
    1046. 

  1046. <td class="tabledata">0.153*</td>
    1047. 

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

  1048. </tr>
    1049. 

  1049. 

  1050. <tr>
    1051. 

  1051. <td class="tabledata">H16C</td>
    1052. 

  1052. <td class="tabledata"><span style="font-family:Times">?</span>0.9865</td>
    1053. 

  1053. <td class="tabledata">0.5333</td>
    1054. 

  1054. <td class="tabledata">0.4133</td>
    1055. 

  1055. <td class="tabledata">0.153*</td>
    1056. 

  1056. <td class="tabledata"/>
    1057. 

  1057. </tr>
    1058. 

  1058. 

  1059. <tr>
    1060. 

  1060. <td class="tabledata">C17</td>
    1061. 

  1061. <td class="tabledata"><span style="font-family:Times">?</span>0.8083 (3)</td>
    1062. 

  1062. <td class="tabledata">0.4442 (3)</td>
    1063. 

  1063. <td class="tabledata">0.3958 (2)</td>
    1064. 

  1064. <td class="tabledata">0.0697 (9)</td>
    1065. 

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

  1066. </tr>
    1067. 

  1067. 

  1068. <tr>
    1069. 

  1069. <td class="tabledata">C18</td>
    1070. 

  1070. <td class="tabledata"><span style="font-family:Times">?</span>0.7874 (3)</td>
    1071. 

  1071. <td class="tabledata">0.3444 (3)</td>
    1072. 

  1072. <td class="tabledata">0.3287 (2)</td>
    1073. 

  1073. <td class="tabledata">0.0785 (10)</td>
    1074. 

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

  1075. </tr>
    1076. 

  1076. 

  1077. <tr>
    1078. 

  1078. <td class="tabledata">H18A</td>
    1079. 

  1079. <td class="tabledata"><span style="font-family:Times">?</span>0.8404</td>
    1080. 

  1080. <td class="tabledata">0.3271</td>
    1081. 

  1081. <td class="tabledata">0.2698</td>
    1082. 

  1082. <td class="tabledata">0.094*</td>
    1083. 

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

  1084. </tr>
    1085. 

  1085. 

  1086. <tr>
    1087. 

  1087. <td class="tabledata">C19</td>
    1088. 

  1088. <td class="tabledata"><span style="font-family:Times">?</span>0.6886 (3)</td>
    1089. 

  1089. <td class="tabledata">0.2687 (3)</td>
    1090. 

  1090. <td class="tabledata">0.3468 (2)</td>
    1091. 

  1091. <td class="tabledata">0.0693 (9)</td>
    1092. 

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

  1093. </tr>
    1094. 

  1094. 

  1095. <tr>
    1096. 

  1096. <td class="tabledata">H19A</td>
    1097. 

  1097. <td class="tabledata"><span style="font-family:Times">?</span>0.6755</td>
    1098. 

  1098. <td class="tabledata">0.2015</td>
    1099. 

  1099. <td class="tabledata">0.3002</td>
    1100. 

  1100. <td class="tabledata">0.083*</td>
    1101. 

  1101. <td class="tabledata"/>
    1102. 

  1102. </tr>
    1103. 

  1103. 

  1104. <tr>
    1105. 

  1105. <td class="tabledata">C20</td>
    1106. 

  1106. <td class="tabledata"><span style="font-family:Times">?</span>0.6098 (3)</td>
    1107. 

  1107. <td class="tabledata">0.2925 (3)</td>
    1108. 

  1108. <td class="tabledata">0.4334 (2)</td>
    1109. 

  1109. <td class="tabledata">0.0553 (7)</td>
    1110. 

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

  1111. </tr>
    1112. 

  1112. 

  1113. <tr>
    1114. 

  1114. <td class="tabledata">C21</td>
    1115. 

  1115. <td class="tabledata"><span style="font-family:Times">?</span>0.6300 (3)</td>
    1116. 

  1116. <td class="tabledata">0.3916 (3)</td>
    1117. 

  1117. <td class="tabledata">0.5016 (2)</td>
    1118. 

  1118. <td class="tabledata">0.0731 (9)</td>
    1119. 

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

  1120. </tr>
    1121. 

  1121. 

  1122. <tr>
    1123. 

  1123. <td class="tabledata">H21A</td>
    1124. 

  1124. <td class="tabledata"><span style="font-family:Times">?</span>0.5774</td>
    1125. 

  1125. <td class="tabledata">0.4087</td>
    1126. 

  1126. <td class="tabledata">0.5605</td>
    1127. 

  1127. <td class="tabledata">0.088*</td>
    1128. 

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

  1129. </tr>
    1130. 

  1130. 

  1131. <tr>
    1132. 

  1132. <td class="tabledata">C22</td>
    1133. 

  1133. <td class="tabledata"><span style="font-family:Times">?</span>0.7291 (4)</td>
    1134. 

  1134. <td class="tabledata">0.4658 (3)</td>
    1135. 

  1135. <td class="tabledata">0.4820 (2)</td>
    1136. 

  1136. <td class="tabledata">0.0789 (10)</td>
    1137. 

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

  1138. </tr>
    1139. 

  1139. 

  1140. <tr>
    1141. 

  1141. <td class="tabledata">H22A</td>
    1142. 

  1142. <td class="tabledata"><span style="font-family:Times">?</span>0.7428</td>
    1143. 

  1143. <td class="tabledata">0.5327</td>
    1144. 

  1144. <td class="tabledata">0.5287</td>
    1145. 

  1145. <td class="tabledata">0.095*</td>
    1146. 

  1146. <td class="tabledata"/>
    1147. 

  1147. </tr>
    1148. 

  1148. 

  1149. <tr>
    1150. 

  1150. <td class="tabledata">C23</td>
    1151. 

  1151. <td class="tabledata"><span style="font-family:Times">?</span>0.4469 (3)</td>
    1152. 

  1152. <td class="tabledata">0.2038 (3)</td>
    1153. 

  1153. <td class="tabledata">0.52612 (19)</td>
    1154. 

  1154. <td class="tabledata">0.0588 (8)</td>
    1155. 

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

  1156. </tr>
    1157. 

  1157. 

  1158. <tr>
    1159. 

  1159. <td class="tabledata">H23A</td>
    1160. 

  1160. <td class="tabledata"><span style="font-family:Times">?</span>0.4672</td>
    1161. 

  1161. <td class="tabledata">0.2573</td>
    1162. 

  1162. <td class="tabledata">0.5786</td>
    1163. 

  1163. <td class="tabledata">0.071*</td>
    1164. 

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

  1165. </tr>
    1166. 

  1166. 

  1167. <tr>
    1168. 

  1168. <td class="tabledata">C24</td>
    1169. 

  1169. <td class="tabledata"><span style="font-family:Times">?</span>0.3500 (3)</td>
    1170. 

  1170. <td class="tabledata">0.1207 (3)</td>
    1171. 

  1171. <td class="tabledata">0.53644 (19)</td>
    1172. 

  1172. <td class="tabledata">0.0538 (7)</td>
    1173. 

  1173. <td class="tabledata"/>
    1174. 

  1174. </tr>
    1175. 

  1175. 

  1176. <tr>
    1177. 

  1177. <td class="tabledata">C25</td>
    1178. 

  1178. <td class="tabledata"><span style="font-family:Times">?</span>0.2911 (3)</td>
    1179. 

  1179. <td class="tabledata">0.1204 (3)</td>
    1180. 

  1180. <td class="tabledata">0.6247 (2)</td>
    1181. 

  1181. <td class="tabledata">0.0752 (9)</td>
    1182. 

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

  1183. </tr>
    1184. 

  1184. 

  1185. <tr>
    1186. 

  1186. <td class="tabledata">H25A</td>
    1187. 

  1187. <td class="tabledata"><span style="font-family:Times">?</span>0.3154</td>
    1188. 

  1188. <td class="tabledata">0.1754</td>
    1189. 

  1189. <td class="tabledata">0.6751</td>
    1190. 

  1190. <td class="tabledata">0.090*</td>
    1191. 

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

  1192. </tr>
    1193. 

  1193. 

  1194. <tr>
    1195. 

  1195. <td class="tabledata">C26</td>
    1196. 

  1196. <td class="tabledata"><span style="font-family:Times">?</span>0.1992 (3)</td>
    1197. 

  1197. <td class="tabledata">0.0401 (3)</td>
    1198. 

  1198. <td class="tabledata">0.6363 (2)</td>
    1199. 

  1199. <td class="tabledata">0.0848 (10)</td>
    1200. 

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

  1201. </tr>
    1202. 

  1202. 

  1203. <tr>
    1204. 

  1204. <td class="tabledata">H26A</td>
    1205. 

  1205. <td class="tabledata"><span style="font-family:Times">?</span>0.1606</td>
    1206. 

  1206. <td class="tabledata">0.0404</td>
    1207. 

  1207. <td class="tabledata">0.6947</td>
    1208. 

  1208. <td class="tabledata">0.102*</td>
    1209. 

  1209. <td class="tabledata"/>
    1210. 

  1210. </tr>
    1211. 

  1211. 

  1212. <tr>
    1213. 

  1213. <td class="tabledata">C27</td>
    1214. 

  1214. <td class="tabledata"><span style="font-family:Times">?</span>0.1621 (3)</td>
    1215. 

  1215. <td class="tabledata"><span style="font-family:Times">?</span>0.0424 (3)</td>
    1216. 

  1216. <td class="tabledata">0.5618 (2)</td>
    1217. 

  1217. <td class="tabledata">0.0712 (9)</td>
    1218. 

  1218. <td class="tabledata"/>
    1219. 

  1219. </tr>
    1220. 

  1220. 

  1221. <tr>
    1222. 

  1222. <td class="tabledata">H27A</td>
    1223. 

  1223. <td class="tabledata"><span style="font-family:Times">?</span>0.0974</td>
    1224. 

  1224. <td class="tabledata"><span style="font-family:Times">?</span>0.0959</td>
    1225. 

  1225. <td class="tabledata">0.5712</td>
    1226. 

  1226. <td class="tabledata">0.085*</td>
    1227. 

  1227. <td class="tabledata"/>
    1228. 

  1228. </tr>
    1229. 

  1229. 

  1230. <tr>
    1231. 

  1231. <td class="tabledata">C28</td>
    1232. 

  1232. <td class="tabledata"><span style="font-family:Times">?</span>0.2183 (3)</td>
    1233. 

  1233. <td class="tabledata"><span style="font-family:Times">?</span>0.0470 (3)</td>
    1234. 

  1234. <td class="tabledata">0.4748 (2)</td>
    1235. 

  1235. <td class="tabledata">0.0597 (8)</td>
    1236. 

  1236. <td class="tabledata"/>
    1237. 

  1237. </tr>
    1238. 

  1238. 

  1239. <tr>
    1240. 

  1240. <td class="tabledata">C29</td>
    1241. 

  1241. <td class="tabledata"><span style="font-family:Times">?</span>0.3157 (3)</td>
    1242. 

  1242. <td class="tabledata">0.0361 (2)</td>
    1243. 

  1243. <td class="tabledata">0.45939 (19)</td>
    1244. 

  1244. <td class="tabledata">0.0517 (7)</td>
    1245. 

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

  1246. </tr>
    1247. 

  1247. 

  1248. <tr>
    1249. 

  1249. <td class="tabledata">C30</td>
    1250. 

  1250. <td class="tabledata"><span style="font-family:Times">?</span>0.1088 (4)</td>
    1251. 

  1251. <td class="tabledata"><span style="font-family:Times">?</span>0.2196 (3)</td>
    1252. 

  1252. <td class="tabledata">0.4021 (3)</td>
    1253. 

  1253. <td class="tabledata">0.0940 (11)</td>
    1254. 

  1254. <td class="tabledata"/>
    1255. 

  1255. </tr>
    1256. 

  1256. 

  1257. <tr>
    1258. 

  1258. <td class="tabledata">H30A</td>
    1259. 

  1259. <td class="tabledata"><span style="font-family:Times">?</span>0.0982</td>
    1260. 

  1260. <td class="tabledata"><span style="font-family:Times">?</span>0.2661</td>
    1261. 

  1261. <td class="tabledata">0.3421</td>
    1262. 

  1262. <td class="tabledata">0.141*</td>
    1263. 

  1263. <td class="tabledata"/>
    1264. 

  1264. </tr>
    1265. 

  1265. 

  1266. <tr>
    1267. 

  1267. <td class="tabledata">H30B</td>
    1268. 

  1268. <td class="tabledata"><span style="font-family:Times">?</span>0.1583</td>
    1269. 

  1269. <td class="tabledata"><span style="font-family:Times">?</span>0.2708</td>
    1270. 

  1270. <td class="tabledata">0.4284</td>
    1271. 

  1271. <td class="tabledata">0.141*</td>
    1272. 

  1272. <td class="tabledata"/>
    1273. 

  1273. </tr>
    1274. 

  1274. 

  1275. <tr>
    1276. 

  1276. <td class="tabledata">H30C</td>
    1277. 

  1277. <td class="tabledata"><span style="font-family:Times">?</span>0.0142</td>
    1278. 

  1278. <td class="tabledata"><span style="font-family:Times">?</span>0.1865</td>
    1279. 

  1279. <td class="tabledata">0.4394</td>
    1280. 

  1280. <td class="tabledata">0.141*</td>
    1281. 

  1281. <td class="tabledata"/>
    1282. 

  1282. </tr>
    1283. 

  1283. 

  1284. <tr>
    1285. 

  1285. <td class="tabledata">C31</td>
    1286. 

  1286. <td class="tabledata"><span style="font-family:Times">?</span>0.4834 (4)</td>
    1287. 

  1287. <td class="tabledata"><span style="font-family:Times">?</span>0.3275 (3)</td>
    1288. 

  1288. <td class="tabledata">0.2352 (2)</td>
    1289. 

  1289. <td class="tabledata">0.0683 (8)</td>
    1290. 

  1290. <td class="tabledata"/>
    1291. 

  1291. </tr>
    1292. 

  1292. 

  1293. <tr>
    1294. 

  1294. <td class="tabledata">C32</td>
    1295. 

  1295. <td class="tabledata"><span style="font-family:Times">?</span>0.0746 (3)</td>
    1296. 

  1296. <td class="tabledata"><span style="font-family:Times">?</span>0.0081 (3)</td>
    1297. 

  1297. <td class="tabledata">0.1911 (2)</td>
    1298. 

  1298. <td class="tabledata">0.0637 (8)</td>
    1299. 

  1299. <td class="tabledata"/>
    1300. 

  1300. </tr>
    1301. 

  1301. </table>
    1302. 

  1302. </div>
    1303. 

  1303. 

  1304. <!-- endtablewrapcoordsdiv -->
    1305. 

  1305. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
    1306. 

  1306. displacement parameters (Å<sup>2</sup>)</span>
    1307. 

  1307. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    1308. 

  1308. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1309. 

  1309. <tr>
    1310. 

  1310. <td class="tabledata"/>
    1311. 

  1311. <td class="tabledata"><i>U</i><sup>11</sup></td>
    1312. 

  1312. <td class="tabledata"><i>U</i><sup>22</sup></td>
    1313. 

  1313. <td class="tabledata"><i>U</i><sup>33</sup></td>
    1314. 

  1314. <td class="tabledata"><i>U</i><sup>12</sup></td>
    1315. 

  1315. <td class="tabledata"><i>U</i><sup>13</sup></td>
    1316. 

  1316. <td class="tabledata"><i>U</i><sup>23</sup></td>
    1317. 

  1317. </tr>
    1318. 

  1318. 

  1319. <tr>
    1320. 

  1320. <td class="tabledata">Zn1</td>
    1321. 

  1321. <td class="tabledata">0.0619 (2)</td>
    1322. 

  1322. <td class="tabledata">0.0679 (3)</td>
    1323. 

  1323. <td class="tabledata">0.0583 (2)</td>
    1324. 

  1324. <td class="tabledata">0.01883 (18)</td>
    1325. 

  1325. <td class="tabledata">0.00923 (17)</td>
    1326. 

  1326. <td class="tabledata">0.02127 (19)</td>
    1327. 

  1327. </tr>
    1328. 

  1328. 

  1329. <tr>
    1330. 

  1330. <td class="tabledata">S1</td>
    1331. 

  1331. <td class="tabledata">0.1446 (10)</td>
    1332. 

  1332. <td class="tabledata">0.0636 (6)</td>
    1333. 

  1333. <td class="tabledata">0.1012 (8)</td>
    1334. 

  1334. <td class="tabledata">0.0019 (6)</td>
    1335. 

  1335. <td class="tabledata">0.0117 (7)</td>
    1336. 

  1336. <td class="tabledata">0.0221 (6)</td>
    1337. 

  1337. </tr>
    1338. 

  1338. 

  1339. <tr>
    1340. 

  1340. <td class="tabledata">O1</td>
    1341. 

  1341. <td class="tabledata">0.1016 (17)</td>
    1342. 

  1342. <td class="tabledata">0.0752 (16)</td>
    1343. 

  1343. <td class="tabledata">0.0740 (15)</td>
    1344. 

  1344. <td class="tabledata"><span style="font-family:Times">?</span>0.0010 (14)</td>
    1345. 

  1345. <td class="tabledata"><span style="font-family:Times">?</span>0.0175 (13)</td>
    1346. 

  1346. <td class="tabledata">0.0231 (13)</td>
    1347. 

  1347. </tr>
    1348. 

  1348. 

  1349. <tr>
    1350. 

  1350. <td class="tabledata">N1</td>
    1351. 

  1351. <td class="tabledata">0.091 (2)</td>
    1352. 

  1352. <td class="tabledata">0.068 (2)</td>
    1353. 

  1353. <td class="tabledata">0.094 (2)</td>
    1354. 

  1354. <td class="tabledata">0.0205 (17)</td>
    1355. 

  1355. <td class="tabledata">0.0160 (17)</td>
    1356. 

  1356. <td class="tabledata">0.0277 (17)</td>
    1357. 

  1357. </tr>
    1358. 

  1358. 

  1359. <tr>
    1360. 

  1360. <td class="tabledata">C1</td>
    1361. 

  1361. <td class="tabledata">0.181 (4)</td>
    1362. 

  1362. <td class="tabledata">0.076 (3)</td>
    1363. 

  1363. <td class="tabledata">0.079 (3)</td>
    1364. 

  1364. <td class="tabledata"><span style="font-family:Times">?</span>0.021 (3)</td>
    1365. 

  1365. <td class="tabledata">0.019 (3)</td>
    1366. 

  1366. <td class="tabledata">0.013 (2)</td>
    1367. 

  1367. </tr>
    1368. 

  1368. 

  1369. <tr>
    1370. 

  1370. <td class="tabledata">S2</td>
    1371. 

  1371. <td class="tabledata">0.0689 (5)</td>
    1372. 

  1372. <td class="tabledata">0.1181 (8)</td>
    1373. 

  1373. <td class="tabledata">0.0777 (6)</td>
    1374. 

  1374. <td class="tabledata">0.0175 (5)</td>
    1375. 

  1375. <td class="tabledata">0.0134 (4)</td>
    1376. 

  1376. <td class="tabledata">0.0466 (6)</td>
    1377. 

  1377. </tr>
    1378. 

  1378. 

  1379. <tr>
    1380. 

  1380. <td class="tabledata">O2</td>
    1381. 

  1381. <td class="tabledata">0.0714 (13)</td>
    1382. 

  1382. <td class="tabledata">0.0656 (13)</td>
    1383. 

  1383. <td class="tabledata">0.0665 (13)</td>
    1384. 

  1384. <td class="tabledata">0.0135 (11)</td>
    1385. 

  1385. <td class="tabledata"><span style="font-family:Times">?</span>0.0055 (10)</td>
    1386. 

  1386. <td class="tabledata">0.0249 (11)</td>
    1387. 

  1387. </tr>
    1388. 

  1388. 

  1389. <tr>
    1390. 

  1390. <td class="tabledata">N2</td>
    1391. 

  1391. <td class="tabledata">0.0642 (19)</td>
    1392. 

  1392. <td class="tabledata">0.113 (2)</td>
    1393. 

  1393. <td class="tabledata">0.080 (2)</td>
    1394. 

  1394. <td class="tabledata">0.0202 (17)</td>
    1395. 

  1395. <td class="tabledata">0.0182 (16)</td>
    1396. 

  1396. <td class="tabledata">0.0419 (18)</td>
    1397. 

  1397. </tr>
    1398. 

  1398. 

  1399. <tr>
    1400. 

  1400. <td class="tabledata">C2</td>
    1401. 

  1401. <td class="tabledata">0.120 (3)</td>
    1402. 

  1402. <td class="tabledata">0.080 (3)</td>
    1403. 

  1403. <td class="tabledata">0.055 (2)</td>
    1404. 

  1404. <td class="tabledata">0.003 (3)</td>
    1405. 

  1405. <td class="tabledata">0.016 (2)</td>
    1406. 

  1406. <td class="tabledata">0.022 (2)</td>
    1407. 

  1407. </tr>
    1408. 

  1408. 

  1409. <tr>
    1410. 

  1410. <td class="tabledata">N3</td>
    1411. 

  1411. <td class="tabledata">0.0606 (15)</td>
    1412. 

  1412. <td class="tabledata">0.0660 (18)</td>…
    1413.