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  33. <h1 class="suptitle">supplementary materials</h1>
    34. 

  34. 

  35. <br/>
    36. 

  36. <div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./at2552.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2552sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2552sup1&amp;Qmime=cif">
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  37. <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./at2552Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./at2552sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./at2552checkcif.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=diaquadimethanolbis%20or%20tetrazol%20or%20benzoato%20or%20zinc&amp;from=at2552">
    38. 

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

  39. 

  40. <p class="scheme"><img src="./at2552contents.gif" alt="at2552 scheme"/></p>
    41. 

  41. 

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

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

  44. m624    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808008490">doi:10.1107/S1600536808008490</a>
    45. 

  45. ]</p>
    46. 

  46. </div>
    47. 

  47. 

  48. <h3>Diaquadimethanolbis[4-(1<span class="it"><i>H</i></span>-tetrazol-1-yl)benzoato]zinc(II)
    49. 

  49. dihydrate</h3>
    50. 

  50. 

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

  52. S.-M. Zhang</a></h3>
    53. 

  53. 

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

  55. 

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

  57. </div>
    58. 

  58. 

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

  60. <p>In the title compound, [Zn(C<span class="inf"><sub>8</sub></span>H<span class="inf"><sub>5</sub></span>N<span class="inf"><sub>4</sub></span>O<span class="inf"><sub>2</sub></span>)<span class="inf"><sub>2</sub></span>(CH<span class="inf"><sub>3</sub></span>OH)<span class="inf"><sub>2</sub></span>(H<span class="inf"><sub>2</sub></span>O)<span class="inf"><sub>2</sub></span>]·2H<span class="inf"><sub>2</sub></span>O, the Zn<span class="sup"><sup>II</sup></span> ion lies on an inversion centre
    61. 

  61. and is coordinated by two O atoms from two
    62. 

  62. 4-(tetrazol-1-yl)benzoate ligands, two O atoms from two methanol
    63. 

  63. molecules and two O atoms from two water molecules in a slightly
    64. 

  64. distorted octahedral geometry. In addition, there are two
    65. 

  65. uncoordinated water molecules in the crystal structure. The crystal
    66. 

  66. structure is stabilized by intermolecular O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen
    67. 

  67. bonds.</p>
    68. 

  68. </div>
    69. 

  69. 

  70. <!-- endabstractdiv -->
    71. 

  71. <div class="contentslist">
    72. 

  72. <ul>
    73. 

  73. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    74. 

  74. 

  75. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    76. 

  76. 

  77. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    78. 

  78. 

  79. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    80. 

  80. 

  81. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    82. 

  82. 

  83. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    84. 

  84. 

  85. <li><a title="(I)" href="#chemicalname1">Diaquadimethanolbis[4-(1H-tetrazol-1-yl)benzoato]zinc(II)
    86. 

  86. dihydrate</a> 
    87. 

  87. 

  88. <ul>
    89. 

  89. <li><a title="Crystal data" href="#crystaldata1">Crystal
    90. 

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

  91. 

  92. <li><a title="Data collection" href="#datacollection1">Data
    93. 

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

  94. 

  95. <li><a title="Refinement data" href="#refinementdata1">Refinement
    96. 

  96. data</a></li>
    97. 

  97. 

  98. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    99. 

  99. 

  100. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
    101. 

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

  102. 

  103. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    104. 

  104. 

  105. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    106. 

  106. 

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

  108. 

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

  110. 

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

  112. </ul>
    113. 

  113. </li>
    114. 

  114. 

  115. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></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>Coordination architectures formed from 1<i>H</i>-tetrazol and
    129. 

  129. its derivatives have attracted wide attentions in recent years, due
    130. 

  130. to not only their fascinating structures and topologies, but also
    131. 

  131. their potential applications in luminescence, magnetism and gas
    132. 

  132. storage (Dinca, <i>et al.</i>, 2006; Li, <i>et al.</i>, 2007).
    133. 

  133. However, there are rare reports (Zou, <i>et al.</i>, 2005) of the
    134. 

  134. coordination systems using the benzoic acids with N-heterocycle as
    135. 

  135. ligands. So we synthesized several coordination compounds by such
    136. 

  136. ligands. And here we report the structure of title compound
    137. 

  137. (I).</p>
    138. 

  138. 

  139. <p>The structure of (I) consists of discrete neutral unit
    140. 

  140. [Zn(C<sub>8</sub>H<sub>5</sub>N<sub>4</sub>O<sub>2</sub>)<sub>2</sub>(CH<sub>
    141. 

  141. 3</sub>OH)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>], and two
    142. 

  142. lattice water molecules (Fig. 1), atom Zn1 lies on an inversion
    143. 

  143. centre and is coordinated by two O atoms from two 4-(tetrazol-1-yl)
    144. 

  144. benzoate ligands, two O atoms from two methanol molecules and two O
    145. 

  145. atoms from two water molecules in a distorted octahedral
    146. 

  146. geometry.The metal ion of (I) is bonded to the carboxyl group of
    147. 

  147. 4-(tetrazol-1-yl) benzoate, which is remarkably different from our
    148. 

  148. previous reported compound that using the same ligand with N donor
    149. 

  149. coordinating to metal ion (Zhang <i>et al.</i>, 2007). The crystal
    150. 

  150. stacking of (I) (Fig. 2) is stabilized by the intermolecular
    151. 

  151. O-H···O hydrogen bonds (Table 2).</p>
    152. 

  152. </div>
    153. 

  153. 

  154. <!-- endcommentdiv -->
    155. 

  155. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
    156. 

  156. 

  157. <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    158. 

  158. </div>
    159. 

  159. 

  160. <!-- endheading2div -->
    161. 

  161. <p>For related literature, see: Zou <i>et al.</i> (2005); Dinca
    162. 

  162. <i>et al.</i> (2006); Li <i>et al.</i> (2007); Zhang &amp; Du
    163. 

  163. (2007).</p>
    164. 

  164. </div>
    165. 

  165. 

  166. <!-- endrelatedliteraturediv -->
    167. 

  167. <div class="experimental"><a id="experimental" name="experimental"/> 
    168. 

  168. 

  169. <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    170. 

  170. </div>
    171. 

  171. 

  172. <!-- endheading2div -->
    173. 

  173. <p>A solution of Zn(NO<sub>3</sub>)<sub>2</sub>.6H<sub>2</sub>O
    174. 

  174. (0.1 mmol) in water (5 ml) was added to a solution of
    175. 

  175. 4-(tetrazol-1-yl) benzoic acid (38 mg, 0.2 mmol) and sodium
    176. 

  176. hydroxide (8 mg, 0.2 mmol) in methanol (5 mL). The reaction mixture
    177. 

  177. was stirred for 30 min and then filtered. Colourless crystals of
    178. 

  178. (I) suitable for X-ray diffraction were obtained by slow
    179. 

  179. evaporation after two weeks [yield: 46%].</p>
    180. 

  180. </div>
    181. 

  181. 

  182. <!-- endexperimentaldiv -->
    183. 

  183. <div class="refinement"><a id="refinement" name="refinement"/> 
    184. 

  184. 

  185. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    186. 

  186. </div>
    187. 

  187. 

  188. <!-- endheading2div -->
    189. 

  189. <p>H atoms of C were included in calculated positions and treated
    190. 

  190. in the subsequent refinement as riding atoms, with C-H = 0.93 and
    191. 

  191. 0.96 Å and <i>U</i><sub>iso</sub>(H) = 1.2 and 1.5
    192. 

  192. <i>U</i><sub>eq</sub>(C,<i>N</i>). The H atoms of water was located
    193. 

  193. in Fourier difference map and refined without restraint.</p>
    194. 

  194. </div>
    195. 

  195. 

  196. <!-- endrefinementdiv -->
    197. 

  197. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
    198. 

  198. 

  199. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    200. 

  200. </div>
    201. 

  201. 

  202. <!-- endheading2div -->
    203. 

  203. <p>Data collection: <i>SMART</i> (Bruker, 1998); cell refinement:
    204. 

  204. <i>SAINT</i> (Bruker, 1998); data reduction: <i>SAINT</i> (Bruker,
    205. 

  205. 1998); program(s) used to solve structure: <i>SHELXS97</i>
    206. 

  206. (Sheldrick, 2008); program(s) used to refine structure:
    207. 

  207. <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics:
    208. 

  208. <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
    209. 

  209. for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
    210. 

  210. </div>
    211. 

  211. 

  212. <!-- endcomputingdetailsdiv -->
    213. 

  213. <div class="schemes"><a href="./at2552scheme1.gif"/></div>
    214. 

  214. 

  215. <!-- endschemesdiv -->
    216. 

  216. <div class="figures"><a id="figures" name="figures"/> 
    217. 

  217. 

  218. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    219. 

  219. </div>
    220. 

  220. 

  221. <!-- endheading2div -->
    222. 

  222. <table style="table-layout:fixed" width="100%" class="nodecs">
    223. 

  223. <colgroup span="2">
    224. 

  224. <col width="110"/>
    225. 

  225. <col/></colgroup>
    226. 

  226. 

  227. <tr>
    228. 

  228. <td class="nodecs" align="center" width="110"><a href="./at2552fig1.html"><img width="100" src="./at2552fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    229. 

  229. <td class="nodecs" valign="middle">Fig. 1. The molecular structure
    230. 

  230. of (I), with 30% probability displacement ellipsoids. [Symmetry
    231. 

  231. code: (A) -x+1, -y, -z+2.] </td>
    232. 

  232. </tr>
    233. 

  233. 

  234. <tr>
    235. 

  235. <td class="nodecs" align="center" width="110"><a href="./at2552fig2.html"><img width="100" src="./at2552fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
    236. 

  236. <td class="nodecs" valign="middle">Fig. 2. A portion of the crystal
    237. 

  237. stacking structure, showing the intermolecular
    238. 

  238. O-H···O, hydrogen bonds as dashed lines. </td>
    239. 

  239. </tr>
    240. 

  240. </table>
    241. 

  241. </div>
    242. 

  242. 

  243. <!-- endfiguresdiv -->
    244. 

  244. <div class="datablock1">
    245. 

  245. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Diaquadimethanolbis[4-(1H-tetrazol-1-yl)benzoato]zinc(II)
    246. 

  246. dihydrate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    247. 

  247. </div>
    248. 

  248. 

  249. <!-- endheading2div -->
    250. 

  250. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    251. 

  251. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    252. 

  252. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    253. 

  253. <colgroup span="2">
    254. 

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

  255. <col width="50%"/></colgroup>
    256. 

  256. 

  257. <tr>
    258. 

  258. <td width="50%" class="tabledata">
    259. 

  259. [Zn(C<sub>8</sub>H<sub>5</sub>N<sub>4</sub>O<sub>2</sub>)<sub>2</sub>(CH<sub>
    260. 

  260. 4</sub>O)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]·2H<sub>2</sub>O</td>
    261. 

  261. <td width="50%" class="tabledata"><i>F</i><sub>000</sub> = 600</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. 579.84</td>
    267. 

  267. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.611 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<br/>
    275. 

  275. <span style="font-family:Times">?</span> = 0.71073 Å</td>
    276. 

  276. </tr>
    277. 

  277. 

  278. <tr>
    279. 

  279. <td width="50%" class="tabledata">Hall symbol: -P 2ybc</td>
    280. 

  280. <td width="50%" class="tabledata">Cell parameters from 11248
    281. 

  281. reflections</td>
    282. 

  282. </tr>
    283. 

  283. 

  284. <tr>
    285. 

  285. <td width="50%" class="tabledata"><i>a</i> = 13.220 (3) Å</td>
    286. 

  286. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 3.1-27.6º</td>
    287. 

  287. </tr>
    288. 

  288. 

  289. <tr>
    290. 

  290. <td width="50%" class="tabledata"><i>b</i> = 7.1551 (14)
    291. 

  291. Å</td>
    292. 

  292. <td width="50%" class="tabledata">µ = 1.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    293. 

  293. </tr>
    294. 

  294. 

  295. <tr>
    296. 

  296. <td width="50%" class="tabledata"><i>c</i> = 12.636 (3) Å</td>
    297. 

  297. <td width="50%" class="tabledata"><i>T</i> = 293 (2) K</td>
    298. 

  298. </tr>
    299. 

  299. 

  300. <tr>
    301. 

  301. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 90.24 (3)º</td>
    302. 

  302. <td width="50%" class="tabledata">Block, colourless</td>
    303. 

  303. </tr>
    304. 

  304. 

  305. <tr>
    306. 

  306. <td width="50%" class="tabledata"><i>V</i> = 1195.3 (4)
    307. 

  307. Å<sup>3</sup></td>
    308. 

  308. <td width="50%" class="tabledata">0.20 × 0.18 × 0.16
    309. 

  309. mm</td>
    310. 

  310. </tr>
    311. 

  311. 

  312. <tr>
    313. 

  313. <td width="50%" class="tabledata"><i>Z</i> = 2</td>
    314. 

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

  315. </tr>
    316. 

  316. </table>
    317. 

  317. 

  318. <!-- endtabledatatable -->
    319. 

  319. </div>
    320. 

  320. 

  321. <!-- endtablewrapcrystaldatalongdiv -->
    322. 

  322. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    323. 

  323. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    324. 

  324. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    325. 

  325. <colgroup span="2">
    326. 

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

  327. <col width="50%"/></colgroup>
    328. 

  328. 

  329. <tr>
    330. 

  330. <td width="50%" class="tabledata">Bruker P4<br/>
    331. 

  331. diffractometer</td>
    332. 

  332. <td width="50%" class="tabledata">2746 independent reflections</td>
    333. 

  333. </tr>
    334. 

  334. 

  335. <tr>
    336. 

  336. <td width="50%" class="tabledata">Radiation source: fine-focus
    337. 

  337. sealed tube</td>
    338. 

  338. <td width="50%" class="tabledata">2359 reflections with <i>I</i>
    339. 

  339. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    340. 

  340. </tr>
    341. 

  341. 

  342. <tr>
    343. 

  343. <td width="50%" class="tabledata">Monochromator: graphite</td>
    344. 

  344. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    345. 

  345. 0.045</td>
    346. 

  346. </tr>
    347. 

  347. 

  348. <tr>
    349. 

  349. <td width="50%" class="tabledata"><i>T</i> = 293(2) K</td>
    350. 

  350. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
    351. 

  351. 27.5º</td>
    352. 

  352. </tr>
    353. 

  353. 

  354. <tr>
    355. 

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

  356. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
    357. 

  357. 3.1º</td>
    358. 

  358. </tr>
    359. 

  359. 

  360. <tr>
    361. 

  361. <td width="50%" class="tabledata">Absorption correction:
    362. 

  362. multi-scan<br/>
    363. 

  363. (SADABS; Bruker, 1998)</td>
    364. 

  364. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>17?17</td>
    365. 

  365. </tr>
    366. 

  366. 

  367. <tr>
    368. 

  368. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.810,
    369. 

  369. <i>T</i><sub>max</sub> = 0.844</td>
    370. 

  370. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>9?9</td>
    371. 

  371. </tr>
    372. 

  372. 

  373. <tr>
    374. 

  374. <td width="50%" class="tabledata">12254 measured reflections</td>
    375. 

  375. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>16?16</td>
    376. 

  376. </tr>
    377. 

  377. </table>
    378. 

  378. 

  379. <!-- endtabledatatable -->
    380. 

  380. </div>
    381. 

  381. 

  382. <!-- endtablewrapdatacollectionlongdiv -->
    383. 

  383. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    384. 

  384. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    385. 

  385. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    386. 

  386. <colgroup span="2">
    387. 

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

  388. <col width="50%"/></colgroup>
    389. 

  389. 

  390. <tr>
    391. 

  391. <td width="50%" class="tabledata">Refinement on
    392. 

  392. <i>F</i><sup>2</sup></td>
    393. 

  393. <td width="50%" class="tabledata">Hydrogen site location: inferred
    394. 

  394. from neighbouring sites</td>
    395. 

  395. </tr>
    396. 

  396. 

  397. <tr>
    398. 

  398. <td width="50%" class="tabledata">Least-squares matrix: full</td>
    399. 

  399. <td width="50%" class="tabledata">H atoms treated by a mixture
    400. 

  400. of<br/>
    401. 

  401.  independent and constrained refinement</td>
    402. 

  402. </tr>
    403. 

  403. 

  404. <tr>
    405. 

  405. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    406. 

  406. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    407. 

  407. 0.032</td>
    408. 

  408. <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>
    409. 

  409. 2</sup>) + (0.0297<i>P</i>)<sup>2</sup> + 0.5826<i>P</i>]<br/>
    410. 

  410. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
    411. 

  411. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
    412. 

  412. </tr>
    413. 

  413. 

  414. <tr>
    415. 

  415. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    416. 

  416. 0.076</td>
    417. 

  417. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.001</td>
    418. 

  418. </tr>
    419. 

  419. 

  420. <tr>
    421. 

  421. <td width="50%" class="tabledata"><i>S</i> = 1.04</td>
    422. 

  422. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.29 e
    423. 

  423. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    424. 

  424. </tr>
    425. 

  425. 

  426. <tr>
    427. 

  427. <td width="50%" class="tabledata">2746 reflections</td>
    428. 

  428. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    429. 

  429. </tr>
    430. 

  430. 

  431. <tr>
    432. 

  432. <td width="50%" class="tabledata">188 parameters</td>
    433. 

  433. <td width="50%" class="tabledata">Extinction correction: SHELXL97
    434. 

  434. (Sheldrick, 2008), Fc<sup>*</sup>=kFc[1+0.001xFc<sup>2</sup><span style="font-family:Times">?</span><sup>3</sup>/sin(2<span style="font-family:Times">?</span>)]<sup>-1/4</sup></td>
    435. 

  435. </tr>
    436. 

  436. 

  437. <tr>
    438. 

  438. <td width="50%" class="tabledata">Primary atom site location:
    439. 

  439. structure-invariant direct methods</td>
    440. 

  440. <td width="50%" class="tabledata">Extinction coefficient: 0.0228
    441. 

  441. (12)</td>
    442. 

  442. </tr>
    443. 

  443. 

  444. <tr>
    445. 

  445. <td width="50%" class="tabledata">Secondary atom site location:
    446. 

  446. difference Fourier map</td>
    447. 

  447. <td width="50%" class="tabledata"/>
    448. 

  448. </tr>
    449. 

  449. </table>
    450. 

  450. 

  451. <!-- endtabledatatable -->
    452. 

  452. </div>
    453. 

  453. 

  454. <!-- endtablewraprefinementdatalongdiv -->
    455. 

  455. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    456. 

  456. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    457. 

  457. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    458. 

  458. <colgroup span="2">
    459. 

  459. <col width="50%"/>
    460. 

  460. <col width="50%"/></colgroup>
    461. 

  461. 

  462. <tr>
    463. 

  463. <td width="50%" class="tabledata">
    464. 

  464. [Zn(C<sub>8</sub>H<sub>5</sub>N<sub>4</sub>O<sub>2</sub>)<sub>2</sub>(CH<sub>
    465. 

  465. 4</sub>O)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]·2H<sub>2</sub>O</td>
    466. 

  466. <td width="50%" class="tabledata"><i>V</i> = 1195.3 (4)
    467. 

  467. Å<sup>3</sup></td>
    468. 

  468. </tr>
    469. 

  469. 

  470. <tr>
    471. 

  471. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    472. 

  472. 579.84</td>
    473. 

  473. <td width="50%" class="tabledata"><i>Z</i> = 2</td>
    474. 

  474. </tr>
    475. 

  475. 

  476. <tr>
    477. 

  477. <td width="50%" class="tabledata">Monoclinic,
    478. 

  478. <i>P</i>2<sub>1</sub>/<i>c</i></td>
    479. 

  479. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
    480. 

  480. </tr>
    481. 

  481. 

  482. <tr>
    483. 

  483. <td width="50%" class="tabledata"><i>a</i> = 13.220 (3) Å</td>
    484. 

  484. <td width="50%" class="tabledata">µ = 1.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    485. 

  485. </tr>
    486. 

  486. 

  487. <tr>
    488. 

  488. <td width="50%" class="tabledata"><i>b</i> = 7.1551 (14)
    489. 

  489. Å</td>
    490. 

  490. <td width="50%" class="tabledata"><i>T</i> = 293 (2) K</td>
    491. 

  491. </tr>
    492. 

  492. 

  493. <tr>
    494. 

  494. <td width="50%" class="tabledata"><i>c</i> = 12.636 (3) Å</td>
    495. 

  495. <td width="50%" class="tabledata">0.20 × 0.18 × 0.16
    496. 

  496. mm</td>
    497. 

  497. </tr>
    498. 

  498. 

  499. <tr>
    500. 

  500. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 90.24 (3)º</td>
    501. 

  501. <td width="50%" class="tabledata"/>
    502. 

  502. </tr>
    503. 

  503. </table>
    504. 

  504. 

  505. <!-- endtabledatatable -->
    506. 

  506. </div>
    507. 

  507. 

  508. <!-- endtablewrapcrystaldatashortdiv -->
    509. 

  509. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    510. 

  510. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    511. 

  511. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    512. 

  512. <colgroup span="2">
    513. 

  513. <col width="50%"/>
    514. 

  514. <col width="50%"/></colgroup>
    515. 

  515. 

  516. <tr>
    517. 

  517. <td width="50%" class="tabledata">Bruker P4<br/>
    518. 

  518. diffractometer</td>
    519. 

  519. <td width="50%" class="tabledata">2746 independent reflections</td>
    520. 

  520. </tr>
    521. 

  521. 

  522. <tr>
    523. 

  523. <td width="50%" class="tabledata">Absorption correction:
    524. 

  524. multi-scan<br/>
    525. 

  525. (SADABS; Bruker, 1998)</td>
    526. 

  526. <td width="50%" class="tabledata">2359 reflections with <i>I</i>
    527. 

  527. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    528. 

  528. </tr>
    529. 

  529. 

  530. <tr>
    531. 

  531. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.810,
    532. 

  532. <i>T</i><sub>max</sub> = 0.844</td>
    533. 

  533. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    534. 

  534. 0.045</td>
    535. 

  535. </tr>
    536. 

  536. 

  537. <tr>
    538. 

  538. <td width="50%" class="tabledata">12254 measured reflections</td>
    539. 

  539. <td width="50%" class="tabledata"/>
    540. 

  540. </tr>
    541. 

  541. </table>
    542. 

  542. 

  543. <!-- endtabledatatable -->
    544. 

  544. </div>
    545. 

  545. 

  546. <!-- endtablewrapdatacollectionshortdiv -->
    547. 

  547. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    548. 

  548. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    549. 

  549. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    550. 

  550. <colgroup span="2">
    551. 

  551. <col width="50%"/>
    552. 

  552. <col width="50%"/></colgroup>
    553. 

  553. 

  554. <tr>
    555. 

  555. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    556. 

  556. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    557. 

  557. 0.032</td>
    558. 

  558. <td width="50%" class="tabledata">188 parameters</td>
    559. 

  559. </tr>
    560. 

  560. 

  561. <tr>
    562. 

  562. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    563. 

  563. 0.076</td>
    564. 

  564. <td width="50%" class="tabledata">H atoms treated by a mixture
    565. 

  565. of<br/>
    566. 

  566.  independent and constrained refinement</td>
    567. 

  567. </tr>
    568. 

  568. 

  569. <tr>
    570. 

  570. <td width="50%" class="tabledata"><i>S</i> = 1.04</td>
    571. 

  571. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.29 e
    572. 

  572. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    573. 

  573. </tr>
    574. 

  574. 

  575. <tr>
    576. 

  576. <td width="50%" class="tabledata">2746 reflections</td>
    577. 

  577. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    578. 

  578. </tr>
    579. 

  579. </table>
    580. 

  580. 

  581. <!-- endtabledatatable -->
    582. 

  582. </div>
    583. 

  583. 

  584. <!-- endtablewraprefinementdatashortdiv -->
    585. 

  585. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    586. 

  586. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    587. 

  587. <table style="table-layout:fixed" width="100%" class="tabledata">
    588. 

  588. <tr>
    589. 

  589. <td class="tabledata">
    590. 

  590. <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
    591. 

  591. dihedral angle between two l.s. planes) are estimated using the
    592. 

  592. full covariance matrix. The cell e.s.d.'s are taken into
    593. 

  593. account individually in the estimation of e.s.d.'s in
    594. 

  594. distances, angles and torsion angles; correlations between
    595. 

  595. e.s.d.'s in cell parameters are only used when they are defined
    596. 

  596. by crystal symmetry. An approximate (isotropic) treatment of cell
    597. 

  597. e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    598. 

  598. planes.</p>
    599. 

  599. </td>
    600. 

  600. </tr>
    601. 

  601. 

  602. <tr>
    603. 

  603. <td class="tabledata">
    604. 

  604. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
    605. 

  605. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
    606. 

  606. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
    607. 

  607. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
    608. 

  608. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
    609. 

  609. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
    610. 

  610. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
    611. 

  611. not relevant to the choice of reflections for refinement.
    612. 

  612. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
    613. 

  613. about twice as large as those based on <i>F</i>, and <i>R</i>-
    614. 

  614. factors based on ALL data will be even larger.</p>
    615. 

  615. </td>
    616. 

  616. </tr>
    617. 

  617. </table>
    618. 

  618. </div>
    619. 

  619. 

  620. <!-- endspecialdetailsdiv -->
    621. 

  621. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    622. 

  622. equivalent isotropic displacement parameters
    623. 

  623. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    624. 

  624. <!-- endtoplinkspan -->
    625. 

  625. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    626. 

  626. <tr>
    627. 

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

  628. <td class="tabledata"><i>x</i></td>
    629. 

  629. <td class="tabledata"><i>y</i></td>
    630. 

  630. <td class="tabledata"><i>z</i></td>
    631. 

  631. <td class="tabledata">
    632. 

  632. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    633. 

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

  634. </tr>
    635. 

  635. 

  636. <tr>
    637. 

  637. <td class="tabledata">Zn1</td>
    638. 

  638. <td class="tabledata">0.5000</td>
    639. 

  639. <td class="tabledata">0.0000</td>
    640. 

  640. <td class="tabledata">1.0000</td>
    641. 

  641. <td class="tabledata">0.02298 (11)</td>
    642. 

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

  643. </tr>
    644. 

  644. 

  645. <tr>
    646. 

  646. <td class="tabledata">O1</td>
    647. 

  647. <td class="tabledata">0.63696 (9)</td>
    648. 

  648. <td class="tabledata">0.0452 (2)</td>
    649. 

  649. <td class="tabledata">0.92928 (10)</td>
    650. 

  650. <td class="tabledata">0.0313 (3)</td>
    651. 

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

  652. </tr>
    653. 

  653. 

  654. <tr>
    655. 

  655. <td class="tabledata">O2</td>
    656. 

  656. <td class="tabledata">0.73211 (10)</td>
    657. 

  657. <td class="tabledata">0.1468 (2)</td>
    658. 

  658. <td class="tabledata">1.06367 (10)</td>
    659. 

  659. <td class="tabledata">0.0399 (4)</td>
    660. 

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

  661. </tr>
    662. 

  662. 

  663. <tr>
    664. 

  664. <td class="tabledata">C2</td>
    665. 

  665. <td class="tabledata">0.97854 (12)</td>
    666. 

  666. <td class="tabledata">0.0991 (2)</td>
    667. 

  667. <td class="tabledata">0.77039 (14)</td>
    668. 

  668. <td class="tabledata">0.0231 (4)</td>
    669. 

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

  670. </tr>
    671. 

  671. 

  672. <tr>
    673. 

  673. <td class="tabledata">N4</td>
    674. 

  674. <td class="tabledata">1.06694 (11)</td>
    675. 

  675. <td class="tabledata">0.0940 (2)</td>
    676. 

  676. <td class="tabledata">0.70586 (12)</td>
    677. 

  677. <td class="tabledata">0.0243 (3)</td>
    678. 

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

  679. </tr>
    680. 

  680. 

  681. <tr>
    682. 

  682. <td class="tabledata">C5</td>
    683. 

  683. <td class="tabledata">0.80990 (13)</td>
    684. 

  684. <td class="tabledata">0.1028 (2)</td>
    685. 

  685. <td class="tabledata">0.89760 (14)</td>
    686. 

  686. <td class="tabledata">0.0228 (4)</td>
    687. 

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

  688. </tr>
    689. 

  689. 

  690. <tr>
    691. 

  691. <td class="tabledata">N3</td>
    692. 

  692. <td class="tabledata">1.06465 (12)</td>
    693. 

  693. <td class="tabledata">0.1453 (3)</td>
    694. 

  694. <td class="tabledata">0.60316 (13)</td>
    695. 

  695. <td class="tabledata">0.0339 (4)</td>
    696. 

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

  697. </tr>
    698. 

  698. 

  699. <tr>
    700. 

  700. <td class="tabledata">C4</td>
    701. 

  701. <td class="tabledata">0.90418 (13)</td>
    702. 

  702. <td class="tabledata">0.1480 (3)</td>
    703. 

  703. <td class="tabledata">0.93867 (14)</td>
    704. 

  704. <td class="tabledata">0.0259 (4)</td>
    705. 

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

  706. </tr>
    707. 

  707. 

  708. <tr>
    709. 

  709. <td class="tabledata">H4</td>
    710. 

  710. <td class="tabledata">0.9104</td>
    711. 

  711. <td class="tabledata">0.1793</td>
    712. 

  712. <td class="tabledata">1.0098</td>
    713. 

  713. <td class="tabledata">0.031*</td>
    714. 

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

  715. </tr>
    716. 

  716. 

  717. <tr>
    718. 

  718. <td class="tabledata">N1</td>
    719. 

  719. <td class="tabledata">1.21854 (12)</td>
    720. 

  720. <td class="tabledata">0.0669 (3)</td>
    721. 

  721. <td class="tabledata">0.64661 (14)</td>
    722. 

  722. <td class="tabledata">0.0342 (4)</td>
    723. 

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

  724. </tr>
    725. 

  725. 

  726. <tr>
    727. 

  727. <td class="tabledata">C7</td>
    728. 

  728. <td class="tabledata">0.88492 (14)</td>
    729. 

  729. <td class="tabledata">0.0580 (3)</td>
    730. 

  730. <td class="tabledata">0.72624 (15)</td>
    731. 

  731. <td class="tabledata">0.0282 (4)</td>
    732. 

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

  733. </tr>
    734. 

  734. 

  735. <tr>
    736. 

  736. <td class="tabledata">H7</td>
    737. 

  737. <td class="tabledata">0.8786</td>
    738. 

  738. <td class="tabledata">0.0294</td>
    739. 

  739. <td class="tabledata">0.6547</td>
    740. 

  740. <td class="tabledata">0.034*</td>
    741. 

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

  742. </tr>
    743. 

  743. 

  744. <tr>
    745. 

  745. <td class="tabledata">C3</td>
    746. 

  746. <td class="tabledata">0.98863 (14)</td>
    747. 

  747. <td class="tabledata">0.1470 (3)</td>
    748. 

  748. <td class="tabledata">0.87560 (15)</td>
    749. 

  749. <td class="tabledata">0.0274 (4)</td>
    750. 

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

  751. </tr>
    752. 

  752. 

  753. <tr>
    754. 

  754. <td class="tabledata">H3</td>
    755. 

  755. <td class="tabledata">1.0516</td>
    756. 

  756. <td class="tabledata">0.1782</td>
    757. 

  757. <td class="tabledata">0.9035</td>
    758. 

  758. <td class="tabledata">0.033*</td>
    759. 

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

  760. </tr>
    761. 

  761. 

  762. <tr>
    763. 

  763. <td class="tabledata">C8</td>
    764. 

  764. <td class="tabledata">0.71954 (13)</td>
    765. 

  765. <td class="tabledata">0.0989 (3)</td>
    766. 

  766. <td class="tabledata">0.96960 (14)</td>
    767. 

  767. <td class="tabledata">0.0256 (4)</td>
    768. 

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

  769. </tr>
    770. 

  770. 

  771. <tr>
    772. 

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

  773. <td class="tabledata">1.16184 (14)</td>
    774. 

  774. <td class="tabledata">0.0462 (3)</td>
    775. 

  775. <td class="tabledata">0.72993 (16)</td>
    776. 

  776. <td class="tabledata">0.0291 (4)</td>
    777. 

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

  778. </tr>
    779. 

  779. 

  780. <tr>
    781. 

  781. <td class="tabledata">H1</td>
    782. 

  782. <td class="tabledata">1.1840</td>
    783. 

  783. <td class="tabledata">0.0047</td>
    784. 

  784. <td class="tabledata">0.7958</td>
    785. 

  785. <td class="tabledata">0.035*</td>
    786. 

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

  787. </tr>
    788. 

  788. 

  789. <tr>
    790. 

  790. <td class="tabledata">C6</td>
    791. 

  791. <td class="tabledata">0.80137 (14)</td>
    792. 

  792. <td class="tabledata">0.0608 (3)</td>
    793. 

  793. <td class="tabledata">0.79125 (15)</td>
    794. 

  794. <td class="tabledata">0.0279 (4)</td>
    795. 

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

  796. </tr>
    797. 

  797. 

  798. <tr>
    799. 

  799. <td class="tabledata">H6</td>
    800. 

  800. <td class="tabledata">0.7380</td>
    801. 

  801. <td class="tabledata">0.0339</td>
    802. 

  802. <td class="tabledata">0.7629</td>
    803. 

  803. <td class="tabledata">0.033*</td>
    804. 

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

  805. </tr>
    806. 

  806. 

  807. <tr>
    808. 

  808. <td class="tabledata">N2</td>
    809. 

  809. <td class="tabledata">1.15560 (13)</td>
    810. 

  810. <td class="tabledata">0.1290 (3)</td>
    811. 

  811. <td class="tabledata">0.56869 (14)</td>
    812. 

  812. <td class="tabledata">0.0375 (4)</td>
    813. 

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

  814. </tr>
    815. 

  815. 

  816. <tr>
    817. 

  817. <td class="tabledata">O3</td>
    818. 

  818. <td class="tabledata">0.54347 (11)</td>
    819. 

  819. <td class="tabledata"><span style="font-family:Times">?</span>0.2616 (2)</td>
    820. 

  820. <td class="tabledata">1.06193 (13)</td>
    821. 

  821. <td class="tabledata">0.0380 (4)</td>
    822. 

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

  823. </tr>
    824. 

  824. 

  825. <tr>
    826. 

  826. <td class="tabledata">C9</td>
    827. 

  827. <td class="tabledata">0.63908 (16)</td>
    828. 

  828. <td class="tabledata"><span style="font-family:Times">?</span>0.3252 (3)</td>
    829. 

  829. <td class="tabledata">1.0949 (2)</td>
    830. 

  830. <td class="tabledata">0.0470 (6)</td>
    831. 

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

  832. </tr>
    833. 

  833. 

  834. <tr>
    835. 

  835. <td class="tabledata">H9A</td>
    836. 

  836. <td class="tabledata">0.6907</td>
    837. 

  837. <td class="tabledata"><span style="font-family:Times">?</span>0.2579</td>
    838. 

  838. <td class="tabledata">1.0578</td>
    839. 

  839. <td class="tabledata">0.071*</td>
    840. 

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

  841. </tr>
    842. 

  842. 

  843. <tr>
    844. 

  844. <td class="tabledata">H9B</td>
    845. 

  845. <td class="tabledata">0.6451</td>
    846. 

  846. <td class="tabledata"><span style="font-family:Times">?</span>0.4563</td>
    847. 

  847. <td class="tabledata">1.0799</td>
    848. 

  848. <td class="tabledata">0.071*</td>
    849. 

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

  850. </tr>
    851. 

  851. 

  852. <tr>
    853. 

  853. <td class="tabledata">H9C</td>
    854. 

  854. <td class="tabledata">0.6467</td>
    855. 

  855. <td class="tabledata"><span style="font-family:Times">?</span>0.3050</td>
    856. 

  856. <td class="tabledata">1.1696</td>
    857. 

  857. <td class="tabledata">0.071*</td>
    858. 

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

  859. </tr>
    860. 

  860. 

  861. <tr>
    862. 

  862. <td class="tabledata">O2W</td>
    863. 

  863. <td class="tabledata">0.43377 (14)</td>
    864. 

  864. <td class="tabledata">0.4734 (2)</td>
    865. 

  865. <td class="tabledata">0.16558 (13)</td>
    866. 

  866. <td class="tabledata">0.0340 (3)</td>
    867. 

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

  868. </tr>
    869. 

  869. 

  870. <tr>
    871. 

  871. <td class="tabledata">O1W</td>
    872. 

  872. <td class="tabledata">0.54904 (11)</td>
    873. 

  873. <td class="tabledata">0.14327 (19)</td>
    874. 

  874. <td class="tabledata">1.13919 (10)</td>
    875. 

  875. <td class="tabledata">0.0289 (3)</td>
    876. 

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

  877. </tr>
    878. 

  878. 

  879. <tr>
    880. 

  880. <td class="tabledata">H1WA</td>
    881. 

  881. <td class="tabledata">0.5471</td>
    882. 

  882. <td class="tabledata">0.0718</td>
    883. 

  883. <td class="tabledata">1.1898</td>
    884. 

  884. <td class="tabledata">0.043*</td>
    885. 

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

  886. </tr>
    887. 

  887. 

  888. <tr>
    889. 

  889. <td class="tabledata">H2WA</td>
    890. 

  890. <td class="tabledata">0.378 (2)</td>
    891. 

  891. <td class="tabledata">0.457 (4)</td>
    892. 

  892. <td class="tabledata">0.156 (2)</td>
    893. 

  893. <td class="tabledata">0.053 (9)*</td>
    894. 

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

  895. </tr>
    896. 

  896. 

  897. <tr>
    898. 

  898. <td class="tabledata">H2WB</td>
    899. 

  899. <td class="tabledata">0.463 (2)</td>
    900. 

  900. <td class="tabledata">0.382 (4)</td>
    901. 

  901. <td class="tabledata">0.156 (2)</td>
    902. 

  902. <td class="tabledata">0.061 (10)*</td>
    903. 

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

  904. </tr>
    905. 

  905. 

  906. <tr>
    907. 

  907. <td class="tabledata">H1WB</td>
    908. 

  908. <td class="tabledata">0.612 (2)</td>
    909. 

  909. <td class="tabledata">0.155 (4)</td>
    910. 

  910. <td class="tabledata">1.121 (2)</td>
    911. 

  911. <td class="tabledata">0.058 (8)*</td>
    912. 

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

  913. </tr>
    914. 

  914. 

  915. <tr>
    916. 

  916. <td class="tabledata">H3M</td>
    917. 

  917. <td class="tabledata">0.5060 (19)</td>
    918. 

  918. <td class="tabledata"><span style="font-family:Times">?</span>0.325 (4)</td>
    919. 

  919. <td class="tabledata">1.088 (2)</td>
    920. 

  920. <td class="tabledata">0.047 (8)*</td>
    921. 

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

  922. </tr>
    923. 

  923. </table>
    924. 

  924. </div>
    925. 

  925. 

  926. <!-- endtablewrapcoordsdiv -->
    927. 

  927. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
    928. 

  928. displacement parameters (Å<sup>2</sup>)</span>
    929. 

  929. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    930. 

  930. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    931. 

  931. <tr>
    932. 

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

  933. <td class="tabledata"><i>U</i><sup>11</sup></td>
    934. 

  934. <td class="tabledata"><i>U</i><sup>22</sup></td>
    935. 

  935. <td class="tabledata"><i>U</i><sup>33</sup></td>
    936. 

  936. <td class="tabledata"><i>U</i><sup>12</sup></td>
    937. 

  937. <td class="tabledata"><i>U</i><sup>13</sup></td>
    938. 

  938. <td class="tabledata"><i>U</i><sup>23</sup></td>
    939. 

  939. </tr>
    940. 

  940. 

  941. <tr>
    942. 

  942. <td class="tabledata">Zn1</td>
    943. 

  943. <td class="tabledata">0.01705 (16)</td>
    944. 

  944. <td class="tabledata">0.02848 (18)</td>
    945. 

  945. <td class="tabledata">0.02340 (17)</td>
    946. 

  946. <td class="tabledata">0.00002 (12)</td>
    947. 

  947. <td class="tabledata"><span style="font-family:Times">?</span>0.00056 (11)</td>
    948. 

  948. <td class="tabledata">0.00133 (13)</td>
    949. 

  949. </tr>
    950. 

  950. 

  951. <tr>
    952. 

  952. <td class="tabledata">O1</td>
    953. 

  953. <td class="tabledata">0.0173 (6)</td>
    954. 

  954. <td class="tabledata">0.0487 (9)</td>
    955. 

  955. <td class="tabledata">0.0279 (7)</td>
    956. 

  956. <td class="tabledata"><span style="font-family:Times">?</span>0.0049 (6)</td>
    957. 

  957. <td class="tabledata">0.0003 (5)</td>
    958. 

  958. <td class="tabledata">0.0000 (6)</td>
    959. 

  959. </tr>
    960. 

  960. 

  961. <tr>
    962. 

  962. <td class="tabledata">O2</td>
    963. 

  963. <td class="tabledata">0.0265 (7)</td>
    964. 

  964. <td class="tabledata">0.0670 (11)</td>
    965. 

  965. <td class="tabledata">0.0261 (7)</td>
    966. 

  966. <td class="tabledata"><span style="font-family:Times">?</span>0.0095 (7)</td>
    967. 

  967. <td class="tabledata">0.0019 (6)</td>
    968. 

  968. <td class="tabledata"><span style="font-family:Times">?</span>0.0061 (7)</td>
    969. 

  969. </tr>
    970. 

  970. 

  971. <tr>
    972. 

  972. <td class="tabledata">C2</td>
    973. 

  973. <td class="tabledata">0.0174 (9)</td>
    974. 

  974. <td class="tabledata">0.0241 (9)</td>
    975. 

  975. <td class="tabledata">0.0279 (9)</td>
    976. 

  976. <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (7)</td>
    977. 

  977. <td class="tabledata">0.0021 (7)</td>
    978. 

  978. <td class="tabledata">0.0030 (7)</td>
    979. 

  979. </tr>
    980. 

  980. 

  981. <tr>
    982. 

  982. <td class="tabledata">N4</td>
    983. 

  983. <td class="tabledata">0.0191 (7)</td>
    984. 

  984. <td class="tabledata">0.0275 (8)</td>
    985. 

  985. <td class="tabledata">0.0261 (8)</td>
    986. 

  986. <td class="tabledata">0.0008 (6)</td>
    987. 

  987. <td class="tabledata"><span style="font-family:Times">?</span>0.0003 (6)</td>
    988. 

  988. <td class="tabledata">0.0027 (7)</td>
    989. 

  989. </tr>
    990. 

  990. 

  991. <tr>
    992. 

  992. <td class="tabledata">C5</td>
    993. 

  993. <td class="tabledata">0.0184 (8)</td>
    994. 

  994. <td class="tabledata">0.0231 (9)</td>
    995. 

  995. <td class="tabledata">0.0270 (9)</td>
    996. 

  996. <td class="tabledata"><span style="font-family:Times">?</span>0.0014 (7)</td>
    997. 

  997. <td class="tabledata">0.0000 (7)</td>
    998. 

  998. <td class="tabledata">0.0016 (7)</td>
    999. 

  999. </tr>
    1000. 

  1000. 

  1001. <tr>
    1002. 

  1002. <td class="tabledata">N3</td>
    1003. 

  1003. <td class="tabledata">0.0277 (9)</td>
    1004. 

  1004. <td class="tabledata">0.0455 (10)</td>
    1005. 

  1005. <td class="tabledata">0.0284 (9)</td>
    1006. 

  1006. <td class="tabledata">0.0043 (7)</td>
    1007. 

  1007. <td class="tabledata">0.0021 (7)</td>
    1008. 

  1008. <td class="tabledata">0.0072 (8)</td>
    1009. 

  1009. </tr>
    1010. 

  1010. 

  1011. <tr>
    1012. 

  1012. <td class="tabledata">C4</td>
    1013. 

  1013. <td class="tabledata">0.0240 (9)</td>
    1014. 

  1014. <td class="tabledata">0.0310 (10)</td>
    1015. 

  1015. <td class="tabledata">0.0227 (9)</td>
    1016. 

  1016. <td class="tabledata"><span style="font-family:Times">?</span>0.0040 (7)</td>
    1017. 

  1017. <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (7)</td>
    1018. 

  1018. <td class="tabledata">0.0004 (8)</td>
    1019. 

  1019. </tr>
    1020. 

  1020. 

  1021. <tr>
    1022. 

  1022. <td class="tabledata">N1</td>
    1023. 

  1023. <td class="tabledata">0.0239 (9)</td>
    1024. 

  1024. <td class="tabledata">0.0384 (9)</td>
    1025. 

  1025. <td class="tabledata">0.0403 (10)</td>
    1026. 

  1026. <td class="tabledata">0.0029 (7)</td>
    1027. 

  1027. <td class="tabledata">0.0040 (7)</td>
    1028. 

  1028. <td class="tabledata">0.0031 (8)</td>
    1029. 

  1029. </tr>
    1030. 

  1030. 

  1031. <tr>
    1032. 

  1032. <td class="tabledata">C7</td>
    1033. 

  1033. <td class="tabledata">0.0244 (9)</td>
    1034. 

  1034. <td class="tabledata">0.0352 (10)</td>
    1035. 

  1035. <td class="tabledata">0.0249 (9)</td>
    1036. 

  1036. <td class="tabledata"><span style="font-family:Times">?</span>0.0018 (8)</td>
    1037. 

  1037. <td class="tabledata"><span style="font-family:Times">?</span>0.0025 (8)</td>
    1038. 

  1038. <td class="tabledata"><span style="font-family:Times">?</span>0.0039 (8)</td>
    1039. 

  1039. </tr>
    1040. 

  1040. 

  1041. <tr>
    1042. 

  1042. <td class="tabledata">C3</td>
    1043. 

  1043. <td class="tabledata">0.0190 (9)</td>
    1044. 

  1044. <td class="tabledata">0.0330 (10)</td>
    1045. 

  1045. <td class="tabledata">0.0301 (10)</td>
    1046. 

  1046. <td class="tabledata"><span style="font-family:Times">?</span>0.0040 (7)</td>
    1047. 

  1047. <td class="tabledata"><span style="font-family:Times">?</span>0.0053 (7)</td>
    1048. 

  1048. <td class="tabledata">0.0009 (8)</td>
    1049. 

  1049. </tr>
    1050. 

  1050. 

  1051. <tr>
    1052. 

  1052. <td class="tabledata">C8</td>
    1053. 

  1053. <td class="tabledata">0.0199 (9)</td>
    1054. 

  1054. <td class="tabledata">0.0283 (10)</td>
    1055. 

  1055. <td class="tabledata">0.0287 (10)</td>
    1056. 

  1056. <td class="tabledata"><span style="font-family:Times">?</span>0.0013 (7)</td>
    1057. 

  1057. <td class="tabledata"><span style="font-family:Times">?</span>0.0004 (7)</td>
    1058. 

  1058. <td class="tabledata">0.0038 (8)</td>
    1059. 

  1059. </tr>
    1060. 

  1060. 

  1061. <tr>
    1062. 

  1062. <td class="tabledata">C1</td>
    1063. 

  1063. <td class="tabledata">0.0214 (9)</td>
    1064. 

  1064. <td class="tabledata">0.0331 (11)</td>
    1065. 

  1065. <td class="tabledata">0.0328 (10)</td>
    1066. 

  1066. <td class="tabledata">0.0023 (7)</td>
    1067. 

  1067. <td class="tabledata"><span style="font-family:Times">?</span>0.0020 (8)</td>
    1068. 

  1068. <td class="tabledata">0.0010 (8)</td>
    1069. 

  1069. </tr>
    1070. 

  1070. 

  1071. <tr>
    1072. 

  1072. <td class="tabledata">C6</td>
    1073. 

  1073. <td class="tabledata">0.0179 (9)</td>
    1074. 

  1074. <td class="tabledata">0.0362 (10)</td>
    1075. 

  1075. <td class="tabledata">0.0294 (10)</td>
    1076. 

  1076. <td class="tabledata"><span style="font-family:Times">?</span>0.0033 (7)</td>
    1077. 

  1077. <td class="tabledata"><span style="font-family:Times">?</span>0.0039 (7)</td>
    1078. 

  1078. <td class="tabledata"><span style="font-family:Times">?</span>0.0030 (8)</td>
    1079. 

  1079. </tr>
    1080. 

  1080. 

  1081. <tr>
    1082. 

  1082. <td class="tabledata">N2</td>
    1083. 

  1083. <td class="tabledata">0.0290 (9)</td>
    1084. 

  1084. <td class="tabledata">0.0478 (11)</td>
    1085. 

  1085. <td class="tabledata">0.0358 (10)</td>
    1086. 

  1086. <td class="tabledata">0.0035 (8)</td>
    1087. 

  1087. <td class="tabledata">0.0080 (7)</td>
    1088. 

  1088. <td class="tabledata">0.0093 (8)</td>
    1089. 

  1089. </tr>
    1090. 

  1090. 

  1091. <tr>
    1092. 

  1092. <td class="tabledata">O3</td>
    1093. 

  1093. <td class="tabledata">0.0261 (7)</td>
    1094. 

  1094. <td class="tabledata">0.0373 (9)</td>
    1095. 

  1095. <td class="tabledata">0.0505 (9)</td>
    1096. 

  1096. <td class="tabledata">0.0028 (7)</td>
    1097. 

  1097. <td class="tabledata"><span style="font-family:Times">?</span>0.0007 (7)</td>
    1098. 

  1098. <td class="tabledata">0.0194 (7)</td>
    1099. 

  1099. </tr>
    1100. 

  1100. 

  1101. <tr>
    1102. 

  1102. <td class="tabledata">C9</td>
    1103. 

  1103. <td class="tabledata">0.0323 (12)</td>
    1104. 

  1104. <td class="tabledata">0.0468 (14)</td>
    1105. 

  1105. <td class="tabledata">0.0620 (15)</td>
    1106. 

  1106. <td class="tabledata">0.0093 (10)</td>
    1107. 

  1107. <td class="tabledata"><span style="font-family:Times">?</span>0.0041 (11)</td>
    1108. 

  1108. <td class="tabledata">0.0120 (12)</td>
    1109. 

  1109. </tr>
    1110. 

  1110. 

  1111. <tr>
    1112. 

  1112. <td class="tabledata">O2W</td>
    1113. 

  1113. <td class="tabledata">0.0277 (8)</td>
    1114. 

  1114. <td class="tabledata">0.0361 (9)</td>
    1115. 

  1115. <td class="tabledata">0.0382 (8)</td>
    1116. 

  1116. <td class="tabledata"><span style="font-family:Times">?</span>0.0020 (7)</td>
    1117. 

  1117. <td class="tabledata">0.0031 (7)</td>
    1118. 

  1118. <td class="tabledata"><span style="font-family:Times">?</span>0.0057 (7)</td>
    1119. 

  1119. </tr>
    1120. 

  1120. 

  1121. <tr>
    1122. 

  1122. <td class="tabledata">O1W</td>
    1123. 

  1123. <td class="tabledata">0.0251 (7)</td>
    1124. 

  1124. <td class="tabledata">0.0359 (8)</td>
    1125. 

  1125. <td class="tabledata">0.0257 (7)</td>
    1126. 

  1126. <td class="tabledata">0.0002 (6)</td>
    1127. 

  1127. <td class="tabledata">0.0004 (6)</td>
    1128. 

  1128. <td class="tabledata">0.0029 (6)</td>
    1129. 

  1129. </tr>
    1130. 

  1130. </table>
    1131. 

  1131. </div>
    1132. 

  1132. 

  1133. <!-- endtablewrapadpsdiv -->
    1134. 

  1134. <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
    1135. 

  1135. parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    1136. 

  1136. <!-- endtoplinkspan --><!-- startgeom -->
    1137. 

  1137. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1138. 

  1138. <colgroup span="4">
    1139. 

  1139. <col width="30%"/>
    1140. 

  1140. <col width="20%"/>
    1141. 

  1141. <col width="30%"/>
    1142. 

  1142. <col width="20%"/></colgroup>
    1143. 

  1143. 

  1144. <tr>
    1145. 

  1145. <td width="30%" class="tabledata">Zn1-O1</td>
    1146. 

  1146. <td width="20%" class="tabledata">2.0483 (14)</td>
    1147. 

  1147. <td width="30%" class="tabledata">C4-H4</td>
    1148. 

  1148. <td width="20%" class="tabledata">0.9300</td>
    1149. 

  1149. </tr>
    1150. 

  1150. 

  1151. <tr>
    1152. 

  1152. <td width="30%" class="tabledata">Zn1-O1<sup>i</sup></td>
    1153. 

  1153. <td width="20%" class="tabledata">2.0483 (14)</td>
    1154. 

  1154. <td width="30%" class="tabledata">N1-C1</td>
    1155. 

  1155. <td width="20%" class="tabledata">1.304 (3)</td>
    1156. 

  1156. </tr>
    1157. 

  1157. 

  1158. <tr>
    1159. 

  1159. <td width="30%" class="tabledata">Zn1-O3</td>
    1160. 

  1160. <td width="20%" class="tabledata">2.1078 (15)</td>
    1161. 

  1161. <td width="30%" class="tabledata">N1-N2</td>
    1162. 

  1162. <td width="20%" class="tabledata">1.361 (2)</td>
    1163. 

  1163. </tr>
    1164. 

  1164. 

  1165. <tr>
    1166. 

  1166. <td width="30%" class="tabledata">Zn1-O3<sup>i</sup></td>
    1167. 

  1167. <td width="20%" class="tabledata">2.1078 (15)</td>
    1168. 

  1168. <td width="30%" class="tabledata">C7-C6</td>
    1169. 

  1169. <td width="20%" class="tabledata">1.379 (3)</td>
    1170. 

  1170. </tr>
    1171. 

  1171. 

  1172. <tr>
    1173. 

  1173. <td width="30%" class="tabledata">Zn1-O1W<sup>i</sup></td>
    1174. 

  1174. <td width="20%" class="tabledata">2.1342 (14)</td>
    1175. 

  1175. <td width="30%" class="tabledata">C7-H7</td>
    1176. 

  1176. <td width="20%" class="tabledata">0.9300</td>
    1177. 

  1177. </tr>
    1178. 

  1178. 

  1179. <tr>
    1180. 

  1180. <td width="30%" class="tabledata">Zn1-O1W</td>
    1181. 

  1181. <td width="20%" class="tabledata">2.1342 (14)</td>
    1182. 

  1182. <td width="30%" class="tabledata">C3-H3</td>
    1183. 

  1183. <td width="20%" class="tabledata">0.9300</td>
    1184. 

  1184. </tr>
    1185. 

  1185. 

  1186. <tr>
    1187. 

  1187. <td width="30%" class="tabledata">O1-C8</td>
    1188. 

  1188. <td width="20%" class="tabledata">1.263 (2)</td>
    1189. 

  1189. <td width="30%" class="tabledata">C1-H1</td>
    1190. 

  1190. <td width="20%" class="tabledata">0.9300</td>
    1191. 

  1191. </tr>
    1192. 

  1192. 

  1193. <tr>
    1194. 

  1194. <td width="30%" class="tabledata">O2-C8</td>
    1195. 

  1195. <td width="20%" class="tabledata">1.247 (2)</td>
    1196. 

  1196. <td width="30%" class="tabledata">C6-H6</td>
    1197. 

  1197. <td width="20%" class="tabledata">0.9300</td>
    1198. 

  1198. </tr>
    1199. 

  1199. 

  1200. <tr>
    1201. 

  1201. <td width="30%" class="tabledata">C2-C3</td>
    1202. 

  1202. <td width="20%" class="tabledata">1.379 (3)</td>
    1203. 

  1203. <td width="30%" class="tabledata">O3-C9</td>
    1204. 

  1204. <td width="20%" class="tabledata">1.405 (2)</td>
    1205. 

  1205. </tr>
    1206. 

  1206. 

  1207. <tr>
    1208. 

  1208. <td width="30%" class="tabledata">C2-C7</td>
    1209. 

  1209. <td width="20%" class="tabledata">1.387 (2)</td>
    1210. 

  1210. <td width="30%" class="tabledata">O3-H3M</td>
    1211. 

  1211. <td width="20%" class="tabledata">0.75 (3)</td>
    1212. 

  1212. </tr>
    1213. 

  1213. 

  1214. <tr>
    1215. 

  1215. <td width="30%" class="tabledata">C2-N4</td>
    1216. 

  1216. <td width="20%" class="tabledata">1.428 (2)</td>
    1217. 

  1217. <td width="30%" class="tabledata">C9-H9A</td>
    1218. 

  1218. <td width="20%" class="tabledata">0.9600</td>
    1219. 

  1219. </tr>
    1220. 

  1220. 

  1221. <tr>
    1222. 

  1222. <td width="30%" class="tabledata">N4-C1</td>
    1223. 

  1223. <td width="20%" class="tabledata">1.334 (2)</td>
    1224. 

  1224. <td width="30%" class="tabledata">C9-H9B</td>
    1225. 

  1225. <td width="20%" class="tabledata">0.9600</td>
    1226. 

  1226. </tr>
    1227. 

  1227. 

  1228. <tr>
    1229. 

  1229. <td width="30%" class="tabledata">N4-N3</td>
    1230. 

  1230. <td width="20%" class="tabledata">1.349 (2)</td>
    1231. 

  1231. <td width="30%" class="tabledata">C9-H9C</td>
    1232. 

  1232. <td width="20%" class="tabledata">0.9600</td>
    1233. 

  1233. </tr>
    1234. 

  1234. 

  1235. <tr>
    1236. 

  1236. <td width="30%" class="tabledata">C5-C6</td>
    1237. 

  1237. <td width="20%" class="tabledata">1.381 (3)</td>
    1238. 

  1238. <td width="30%" class="tabledata">O2W-H2WA</td>
    1239. 

  1239. <td width="20%" class="tabledata">0.75 (3)</td>
    1240. 

  1240. </tr>
    1241. 

  1241. 

  1242. <tr>
    1243. 

  1243. <td width="30%" class="tabledata">C5-C4</td>
    1244. 

  1244. <td width="20%" class="tabledata">1.386 (2)</td>
    1245. 

  1245. <td width="30%" class="tabledata">O2W-H2WB</td>
    1246. 

  1246. <td width="20%" class="tabledata">0.77 (3)</td>
    1247. 

  1247. </tr>
    1248. 

  1248. 

  1249. <tr>
    1250. 

  1250. <td width="30%" class="tabledata">C5-C8</td>
    1251. 

  1251. <td width="20%" class="tabledata">1.505 (2)</td>
    1252. 

  1252. <td width="30%" class="tabledata">O1W-H1WA</td>
    1253. 

  1253. <td width="20%" class="tabledata">0.8200</td>
    1254. 

  1254. </tr>
    1255. 

  1255. 

  1256. <tr>
    1257. 

  1257. <td width="30%" class="tabledata">N3-N2</td>
    1258. 

  1258. <td width="20%" class="tabledata">1.286 (2)</td>
    1259. 

  1259. <td width="30%" class="tabledata">O1W-H1WB</td>
    1260. 

  1260. <td width="20%" class="tabledata">0.87 (3)</td>
    1261. 

  1261. </tr>
    1262. 

  1262. 

  1263. <tr>
    1264. 

  1264. <td width="30%" class="tabledata">C4-C3</td>
    1265. 

  1265. <td width="20%" class="tabledata">1.375 (3)</td>
    1266. 

  1266. <td width="30%" class="tabledata"/>
    1267. 

  1267. <td width="20%" class="tabledata"/>
    1268. 

  1268. </tr>
    1269. 

  1269. 

  1270. <tr>
    1271. 

  1271. <td width="25%" class="tabledata"/>
    1272. 

  1272. <td width="25%" class="tabledata"/>
    1273. 

  1273. <td width="25%" class="tabledata"/>
    1274. 

  1274. <td width="25%" class="tabledata"/>
    1275. 

  1275. </tr>
    1276. 

  1276. 

  1277. <tr>
    1278. 

  1278. <td width="30%" class="tabledata">O1-Zn1-O1<sup>i</sup></td>
    1279. 

  1279. <td width="20%" class="tabledata">180.00 (3)</td>
    1280. 

  1280. <td width="30%" class="tabledata">C6-C7-C2</td>
    1281. 

  1281. <td width="20%" class="tabledata">118.22 (17)</td>
    1282. 

  1282. </tr>
    1283. 

  1283. 

  1284. <tr>
    1285. 

  1285. <td width="30%" class="tabledata">O1-Zn1-O3</td>
    1286. 

  1286. <td width="20%" class="tabledata">93.56 (6)</td>
    1287. 

  1287. <td width="30%" class="tabledata">C6-C7-H7</td>
    1288. 

  1288. <td width="20%" class="tabledata">120.9</td>
    1289. 

  1289. </tr>
    1290. 

  1290. 

  1291. <tr>
    1292. 

  1292. <td width="30%" class="tabledata">O1<sup>i</sup>-Zn1-O3</td>
    1293. 

  1293. <td width="20%" class="tabledata">86.44 (6)</td>
    1294. 

  1294. <td width="30%" class="tabledata">C2-C7-H7</td>
    1295. 

  1295. <td width="20%" class="tabledata">120.9</td>
    1296. 

  1296. </tr>
    1297. 

  1297. 

  1298. <tr>
    1299. 

  1299. <td width="30%" class="tabledata">O1-Zn1-O3<sup>i</sup></td>
    1300. 

  1300. <td width="20%" class="tabledata">86.44 (6)</td>
    1301. 

  1301. <td width="30%" class="tabledata">C4-C3-C2</td>
    1302. 

  1302. <td width="20%" class="tabledata">119.00 (17)</td>
    1303. 

  1303. </tr>
    1304. 

  1304. 

  1305. <tr>
    1306. 

  1306. <td width="30%" class="tabledata">
    1307. 

  1307. O1<sup>i</sup>-Zn1-O3<sup>i</sup></td>
    1308. 

  1308. <td width="20%" class="tabledata">93.56 (6)</td>
    1309. 

  1309. <td width="30%" class="tabledata">C4-C3-H3</td>
    1310. 

  1310. <td width="20%" class="tabledata">120.5</td>
    1311. 

  1311. </tr>
    1312. 

  1312. 

  1313. <tr>
    1314. 

  1314. <td width="30%" class="tabledata">O3-Zn1-O3<sup>i</sup></td>
    1315. 

  1315. <td width="20%" class="tabledata">180.0</td>
    1316. 

  1316. <td width="30%" class="tabledata">C2-C3-H3</td>
    1317. 

  1317. <td width="20%" class="tabledata">120.5</td>
    1318. 

  1318. </tr>
    1319. 

  1319. 

  1320. <tr>
    1321. 

  1321. <td width="30%" class="tabledata">O1-Zn1-O1W<sup>i</sup></td>
    1322. 

  1322. <td width="20%" class="tabledata">88.98 (6)</td>
    1323. 

  1323. <td width="30%" class="tabledata">O2-C8-O1</td>
    1324. 

  1324. <td width="20%" class="tabledata">125.41 (17)</td>
    1325. 

  1325. </tr>
    1326. 

  1326. 

  1327. <tr>
    1328. 

  1328. <td width="30%" class="tabledata">
    1329. 

  1329. O1<sup>i</sup>-Zn1-O1W<sup>i</sup></td>
    1330. 

  1330. <td width="20%" class="tabledata">91.02 (6)</td>
    1331. 

  1331. <td width="30%" class="tabledata">O2-C8-C5</td>
    1332. 

  1332. <td width="20%" class="tabledata">117.92 (16)</td>
    1333. 

  1333. </tr>
    1334. 

  1334. 

  1335. <tr>
    1336. 

  1336. <td width="30%" class="tabledata">O3-Zn1-O1W<sup>i</sup></td>
    1337. 

  1337. <td width="20%" class="tabledata">87.75 (6)</td>
    1338. 

  1338. <td width="30%" class="tabledata">O1-C8-C5</td>
    1339. 

  1339. <td width="20%" class="tabledata">116.66 (16)</td>
    1340. 

  1340. </tr>
    1341. 

  1341. 

  1342. <tr>
    1343. 

  1343. <td width="30%" class="tabledata">
    1344. 

  1344. O3<sup>i</sup>-Zn1-O1W<sup>i</sup></td>
    1345. 

  1345. <td width="20%" class="tabledata">92.25 (6)</td>
    1346. 

  1346. <td width="30%" class="tabledata">N1-C1-N4</td>
    1347. 

  1347. <td width="20%" class="tabledata">109.28 (17)</td>
    1348. 

  1348. </tr>
    1349. 

  1349. 

  1350. <tr>
    1351. 

  1351. <td width="30%" class="tabledata">O1-Zn1-O1W</td>
    1352. 

  1352. <td width="20%" class="tabledata">91.02 (6)</td>
    1353. 

  1353. <td width="30%" class="tabledata">N1-C1-H1</td>
    1354. 

  1354. <td width="20%" class="tabledata">125.4</td>
    1355. 

  1355. </tr>
    1356. 

  1356. 

  1357. <tr>
    1358. 

  1358. <td width="30%" class="tabledata">O1<sup>i</sup>-Zn1-O1W</td>
    1359. 

  1359. <td width="20%" class="tabledata">88.98 (6)</td>
    1360. 

  1360. <td width="30%" class="tabledata">N4-C1-H1</td>
    1361. 

  1361. <td width="20%" class="tabledata">125.4</td>
    1362. 

  1362. </tr>
    1363. 

  1363. 

  1364. <tr>
    1365. 

  1365. <td width="30%" class="tabledata">O3-Zn1-O1W</td>
    1366. 

  1366. <td width="20%" class="tabledata">92.25 (6)</td>
    1367. 

  1367. <td width="30%" class="tabledata">C7-C6-C5</td>
    1368. 

  1368. <td width="20%" class="tabledata">121.35 (17)</td>
    1369. 

  1369. </tr>
    1370. 

  1370. 

  1371. <tr>
    1372. 

  1372. <td width="30%" class="tabledata">O3<sup>i</sup>-Zn1-O1W</td>
    1373. 

  1373. <td width="20%" class="tabledata">87.75 (6)</td>
    1374. 

  1374. <td width="30%" class="tabledata">C7-C6-H6</td>
    1375. 

  1375. <td width="20%" class="tabledata">119.3</td>
    1376. 

  1376. </tr>
    1377. 

  1377. 

  1378. <tr>
    1379. 

  1379. <td width="30%" class="tabledata">O1W<sup>i</sup>-Zn1-O1W</td>
    1380. 

  1380. <td width="20%" class="tabledata">180.0</td>
    1381. 

  1381. <td width="30%" class="tabledata">C5-C6-H6</td>
    1382. 

  1382. <td width="20%" class="tabledata">119.3</td>
    1383. 

  1383. </tr>
    1384. 

  1384. 

  1385. <tr>
    1386. 

  1386. <td width="30%" class="tabledata">C8-O1-Zn1</td>
    1387. 

  1387. <td width="20%" class="tabledata">129.52 (12)</td>
    1388. 

  1388. <td width="30%" class="tabledata">N3-N2-N1</td>
    1389. 

  1389. <td width="20%" class="tabledata">110.75 (16)</td>
    1390. 

  1390. </tr>
    1391. 

  1391. 

  1392. <tr>
    1393. 

  1393. <td width="30%" class="tabledata">C3-C2-C7</td>
    1394. 

  1394. <td width="20%" class="tabledata">121.54 (17)</td>
    1395. 

  1395. <td width="30%" class="tabledata">C9-O3-Zn1</td>
    1396. 

  1396. <td width="20%" class="tabledata">129.90 (14)</td>
    1397. 

  1397. </tr>
    1398. 

  1398. 

  1399. <tr>
    1400. 

  1400. <td width="30%" class="tabledata">C3-C2-N4</td>
    1401. 

  1401. <td width="20%" class="tabledata">118.74 (16)</td>
    1402. 

  1402. <td width="30%" class="tabledata">C9-O3-H3M</td>
    1403. 

  1403. <td width="20%" class="tabledata">105 (2)</td>
    1404. 

  1404. </tr>
    1405. 

  1405. 

  1406. <tr>
    1407. 

  1407. <td width="30%" class="tabledata">C7-C2-N4</td>
    1408. 

  1408. <td width="20%" class="tabledata">119.72 (16)</td>
    1409. 

  1409. <td width="30%" class="tabledata">Zn1-O3-H3M</td>
    1410. 

  1410. <td width="20%" class="tabledata">122 (2)</td>
    1411. 

  1411. </tr>
    1412. 

  1412. 

  1413. <tr>
    1414. 

  1414. <td width="30%" class="tabledata">C1-N4-N3</td>
    1415. 

  1415. <td width="20%" class="tabledata">107.84 (15)</td>
    1416. 

  1416. <td width="30%" class="tabledata">O3-C9-H9A</td>
    1417. 

  1417. <td width="20%" class="tabledata">109.5</td>
    1418. 

  1418. </tr>
    1419. 

  1419. 

  1420. <tr>
    1421. 

  1421. <td width="30%" class="tabledata">C1-N4-C2</td>
    1422. 

  1422. <td width="20%" class="tabledata">130.34 (16)</td>
    1423. 

  1423. <td width="30%" class="tabledata">O3-C9-H9B</td>
    1424. 

  1424. <td width="20%" class="tabledata">109.5</td>
    1425. 

  1425. </tr>
    1426. 

  1426. 

  1427. <tr>
    1428. 

  1428. <td width="30%" class="tabledata">N3-N4-C2</td>
    1429. 

  1429. <td width="20%" class="tabledata">121.81 (15)</td>
    1430. 

  1430. <td width="30%" class="tabledata">H9A-C9-H9B</td>
    1431. 

  1431. <td width="20%" class="tabledata">109.5</td>
    1432. 

  1432. </tr>
    1433. 

  1433. 

  1434. <tr>
    1435. 

  1435. <td width="30%" class="tabledata">C6-C5-C4</td>
    1436. 

  1436. <td width="20%" class="tabledata">118.98 (17)</td>
    1437. 

  1437. <td width="30%" class="tabledata">O3-C9-H9C</td>
    1438. 

  1438. <td width="20%" class="tabledata">109.5</td>
    1439. 

  1439. </tr>
    1440. 

  1440. 

  1441. <tr>
    1442. 

  1442. <td width="30%" class="tabledata">C6-C5-C8</td>
    1443. 

  1443. <td width="20%" class="tabledata">121.50 (16)</td>
    1444. 

  1444. <td width="30%" class="tabledata">H9A-C9-H9C</td>
    1445. 

  1445. <td width="20%" class="tabledata">109.5</td>
    1446. 

  1446. </tr>
    1447. 

  1447. 

  1448. <tr>
    1449. 

  1449. <td width="30%" class="tabledata">C4-C5-C8</td>
    1450. 

  1450. <td width="20%" class="tabledata">119.52 (16)</td>
    1451. 

  1451. <td width="30%" class="tabledata">H9B-C9-H9C</td>
    1452. 

  1452. <td width="20%" class="tabledata">109.5</td>
    1453. 

  1453. </tr>
    1454. 

  1454. 

  1455. <tr>
    1456. 

  1456. <td width="30%" class="tabledata">N2-N3-N4</td>
    1457. 

  1457. <td width="20%" class="tabledata">106.50 (15)</td>
    1458. 

  1458. <td width="30%" class="tabledata">H2WA-O2W-H2WB</td>
    1459. 

  1459. <td width="20%" class="tabledata">109 (3)</td>
    1460. 

  1460. </tr>
    1461. 

  1461. 

  1462. <tr>
    1463. 

  1463. <td width="30%" class="tabledata">C3-C4-C5</td>
    1464. 

  1464. <td width="20%" class="tabledata">120.86 (17)</td>
    1465. 

  1465. <td width="30%" class="tabledata">Zn1-O1W-H1WA</td>
    1466. 

  1466. <td width="20%" class="tabledata">109.5</td>
    1467. 

  1467. </tr>
    1468. 

  1468. 

  1469. <tr>
    1470. 

  1470. <td width="30%" class="tabledata">C3-C4-H4</td>
    1471. 

  1471. <td width="20%" class="tabledata">119.6</td>
    1472. 

  1472. <td width="30%" class="tabledata">Zn1-O1W-H1WB</td>
    1473. 

  1473. <td width="20%" class="tabledata">96.5 (17)</td>
    1474. 

  1474. </tr>
    1475. 

  1475. 

  1476. <tr>
    1477. 

  1477. <td width="30%" class="tabledata">C5-C4-H4</td>
    1478. 

  1478. <td width="20%" class="tabledata">119.6</td>
    1479. 

  1479. <td width="30%" class="tabledata">H1WA-O1W-H1WB</td>
    1480. 

  1480. <td width="20%" class="tabledata">107.7</td>
    1481. 

  1481. </tr>
    1482. 

  1482. 

  1483. <tr>
    1484. 

  1484. <td width="30%" class="tabledata">C1-N1-N2</td>
    1485. 

  1485. <td width="20%" class="tabledata">105.63 (15)</td>
    1486. 

  1486. <td width="30%" class="tabledata"/>
    1487. 

  1487. <td width="20%" class="tabledata"/>
    1488. 

  1488. </tr>
    1489. 

  1489. 

  1490. <tr>
    1491. 

  1491. <td width="25%" class="tabledata"/>…
    1492.

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