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  33. <h1 class="suptitle">supplementary materials</h1>
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  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="./at2521.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2521sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2521sup1&amp;Qmime=cif">
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  37. <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./at2521Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./at2521sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./at2521checkcif.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=dimethylamino%20or%20ethylimino%20or%20phenolato%20or%20ethylzinc&amp;from=at2521">
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  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="./at2521contents.gif" alt="at2521 scheme"/></p>
    41. 

  41. 

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

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

  44. m129-m130    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536807065208">doi:10.1107/S1600536807065208</a>
    45. 

  45. ]</p>
    46. 

  46. </div>
    47. 

  47. 

  48. <h3>(<img alt="[mu]" border="0" src="/logos/entities/mu_rmgif.gif"/>-4-Bromo-2-{1-[2-(dimethylamino)ethylimino]ethyl}phenolato)bis[ethylzinc(II)]</h3>
    49. 

  49. 

  50. <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Hung,%20W.-C.">
    51. 

  51. W.-C. Hung</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Lai,%20S.-L.">
    52. 

  52. S.-L. Lai</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Lin,%20C.-C.">
    53. 

  53. C.-C. Lin</a></h3>
    54. 

  54. 

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

  56. 

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

  58. </div>
    59. 

  59. 

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

  61. <p>The title complex, [Zn<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>2</sub></span>H<span class="inf"><sub>5</sub></span>)<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>12</sub></span>H<span class="inf"><sub>16</sub></span>BrN<span class="inf"><sub>2</sub></span>O)<span class="inf"><sub>2</sub></span>], is dimeric, bridged through the O
    62. 

  62. atoms of the phenolate anions. The molecule lies on a
    63. 

  63. crystallographic twofold rotation axis. Each Zn atom is
    64. 

  64. pentacoordinated by two N atoms and two bridging O atoms of the
    65. 

  65. tridentate salicylideneiminate ligands and one C atom from an ethyl
    66. 

  66. group, forming a distorted square-pyramidal environment.</p>
    67. 

  67. </div>
    68. 

  68. 

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

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

  71. <ul>
    72. 

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

  73. 

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

  75. 

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

  77. 

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

  79. 

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

  81. 

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

  83. 

  84. <li><a title="(I)" href="#chemicalname1">(µ-4-Bromo-2-{1-[2-(dimethylamino)ethylimino]ethyl}phenolato)bis[ethylzinc(II)]</a>
    85. 

  85. 

  86. 

  87. <ul>
    88. 

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

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

  90. 

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

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

  93. 

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

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

  96. 

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

  98. 

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

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

  101. 

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

  103. 

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

  105. 

  106. <li class="ligeomshort"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    107. 

  107. </ul>
    108. 

  108. </li>
    109. 

  109. 

  110. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    111. 

  111. 

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

  113. </ul>
    114. 

  114. </div>
    115. 

  115. 

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

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

  118. 

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

  120. </div>
    121. 

  121. 

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

  123. <p>Poly(<span style="font-family:Times">?</span>-caprolactone)
    124. 

  124. (PCL) and poly(lactide) (PLA) and their copolymers have been
    125. 

  125. attracting considerable attention due to their potential
    126. 

  126. applications in many fields (Gref <i>et al.</i>,1994; Jeong <i>et
    127. 

  127. al.</i>, 1997). The major polymerization method employed to
    128. 

  128. synthesize these polymers is the ring-opening polymerization (ROP)
    129. 

  129. of lactones/lactides. Many zinc complexes with various ligands have
    130. 

  130. been reported to be effective initiators/catalyst for ROP of
    131. 

  131. lactones/lactides (Chamberlain <i>et al.</i>, 2001; Williams <i>et
    132. 

  132. al.</i>, 2003; Dechy-Cabaret <i>et al.</i> 2004; Chen, <i>et
    133. 

  133. al.</i>, 2005, Wu, <i>et al.</i>, 2005; Wu <i>et al.</i>, 2006).
    134. 

  134. Tripodal tridentate ligand supported zinc complexes have been
    135. 

  135. synthesized and used for the polymerization of lactides and the
    136. 

  136. polymerizations are living with relatively low polydispersities
    137. 

  137. (Chisholm <i>et al.</i>, 2000). Recently, we have synthesized a
    138. 

  138. series of Schiff base zinc complexes which have shown high activity
    139. 

  139. in the ROP of lactide (Chen <i>et al.</i>, 2006). We report herein
    140. 

  140. the synthesis and crystal structure of a NNO-tridentate Schifff
    141. 

  141. base zinc complex (I), a potential catalyst for lactide
    142. 

  142. polymerization.</p>
    143. 

  143. 

  144. <p>The solid structure of (I) reveals a dimeric Zn(II) complex
    145. 

  145. (Fig. 1.) containing a Zn<sub>2</sub>O<sub>2</sub> core bridging
    146. 

  146. through the oxygen atoms of the phenolate. The geometry around Zn
    147. 

  147. atom is pentacoordinated with a distorted square pyramid geometry
    148. 

  148. in which two nitrogen atoms and two oxygen atoms are almost
    149. 

  149. coplanar occupied the basal positions. The ethyl group is sitting
    150. 

  150. on the axial position. The zinc atom is <i>ca</i> 0.888 Å
    151. 

  151. above the O1/O1A/N1/N2 mean plane. The distances between the Zn
    152. 

  152. atom and O1, O1A, N1, N2, and C13 are 2.142 (3),
    153. 

  153. 2.060 (3), 2.180 (4), 2.236 (4), 2.022 (4)
    154. 

  154. Å, respectively, which are all within a normal range for
    155. 

  155. Schiff base Zn(II) complexes (Chen <i>et al.</i>, 2006).</p>
    156. 

  156. </div>
    157. 

  157. 

  158. <!-- endcommentdiv -->
    159. 

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

  160. 

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

  162. </div>
    163. 

  163. 

  164. <!-- endheading2div -->
    165. 

  165. <p>For related literature, see: Chamberlain <i>et al.</i> (2001);
    166. 

  166. Chen <i>et al.</i> (2005, 2006); Chisholm <i>et al.</i> (2000);
    167. 

  167. Dechy-Cabaret <i>et al.</i> (2004); Gref <i>et al.</i> (1994);
    168. 

  168. Jeong <i>et al.</i> (1997); Williams <i>et al.</i> (2003); Wu <i>et
    169. 

  169. al.</i> (2005, 2006).</p>
    170. 

  170. </div>
    171. 

  171. 

  172. <!-- endrelatedliteraturediv -->
    173. 

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

  174. 

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

  176. </div>
    177. 

  177. 

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

  179. <p>The ligand,
    180. 

  180. 4-bromo-2-[1-(2-dimethylamino-ethylimino)ethyl]phenol was prepared
    181. 

  181. by the reaction of 2-dimethylaminoethylamine (1.39 g, 22 mmol) with
    182. 

  182. 5-bromo-2-hydroxyacetophenone (4.30 g, 20 mmol) in ethanol (30 ml)
    183. 

  183. at room temperature for 24 h. Volatile materials were removed under
    184. 

  184. vacuum and the resulting material was dissolved in hot hexane (30
    185. 

  185. ml). The solution was then cooled at 250 K for 24 h giving yellow
    186. 

  186. powder.</p>
    187. 

  187. 

  188. <p>The title complex was synthesized by the following procedures.
    189. 

  189. To an ice cold solution (273 K) of
    190. 

  190. 4-bromo-2-[1-(2-dimethylamino-ethylimino)ethyl]phenol (0.57 g, 2.0
    191. 

  191. mmol) in 40 ml hexane was slowly added a diethyl zinc (2.2 ml, 1
    192. 

  192. <i>M</i> in hexane, 2.2 mmol) solution. The mixture was stirred at
    193. 

  193. room temoerature for 3 h during which the formation of yellow
    194. 

  194. precipitate was observed. The resulting solid was collected by
    195. 

  195. filtration and then dried under vacuum to give yellow powder.
    196. 

  196. Yellow crystals was obtained from the recrystallization of a mixed
    197. 

  197. dichloromethane/hexane solution.</p>
    198. 

  198. </div>
    199. 

  199. 

  200. <!-- endexperimentaldiv -->
    201. 

  201. <div class="refinement"><a id="refinement" name="refinement"/> 
    202. 

  202. 

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

  204. </div>
    205. 

  205. 

  206. <!-- endheading2div -->
    207. 

  207. <p>All non-H atoms were initially located in a difference Fourier
    208. 

  208. map. The methyl H atoms were then constrained to an ideal geometry
    209. 

  209. with C-H distances of 0.96 Å and <i>U</i><sub>iso</sub>(H) =
    210. 

  210. 1.5<i>U</i><sub>eq</sub>(C), but each group was allowed to rotate
    211. 

  211. freely about its C-C bond. All other H atoms were placed in
    212. 

  212. geometrically idealized positions and constrained to ride on their
    213. 

  213. parent atoms with C-H distances in the range 0.95-1.00 Å and
    214. 

  214. <i>U</i><sub>iso</sub>(H) =1.2<i>U</i><sub>eq</sub>(C).</p>
    215. 

  215. </div>
    216. 

  216. 

  217. <!-- endrefinementdiv -->
    218. 

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

  219. 

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

  221. </div>
    222. 

  222. 

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

  224. <p>Data collection: <i>SMART</i> (Bruker, 1999); cell refinement:
    225. 

  225. <i>SAINT</i> (Bruker, 1999); data reduction: <i>SAINT</i> (Bruker,
    226. 

  226. 1999); program(s) used to solve structure: <i>SHELXS97</i>
    227. 

  227. (Sheldrick, 1997); program(s) used to refine structure:
    228. 

  228. <i>SHELXL97</i> (Sheldrick, 1997); molecular graphics:
    229. 

  229. <i>SHELXTL</i> (Bruker, 1999); software used to prepare material
    230. 

  230. for publication: <i>SHELXTL</i> (Bruker, 1999).</p>
    231. 

  231. </div>
    232. 

  232. 

  233. <!-- endcomputingdetailsdiv -->
    234. 

  234. <div class="schemes"><a href="./at2521scheme1.gif"/></div>
    235. 

  235. 

  236. <!-- endschemesdiv -->
    237. 

  237. <div class="figures"><a id="figures" name="figures"/> 
    238. 

  238. 

  239. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    240. 

  240. </div>
    241. 

  241. 

  242. <!-- endheading2div -->
    243. 

  243. <table style="table-layout:fixed" width="100%" class="nodecs">
    244. 

  244. <colgroup span="2">
    245. 

  245. <col width="110"/>
    246. 

  246. <col/></colgroup>
    247. 

  247. 

  248. <tr>
    249. 

  249. <td class="nodecs" align="center" width="110"><a href="./at2521fig1.html"><img width="100" src="./at2521fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    250. 

  250. <td class="nodecs" valign="middle">Fig. 1. A view of the molecular
    251. 

  251. structure of (I) with displacement ellipsoids shown at the 20%
    252. 

  252. probability level. </td>
    253. 

  253. </tr>
    254. 

  254. </table>
    255. 

  255. </div>
    256. 

  256. 

  257. <!-- endfiguresdiv -->
    258. 

  258. <div class="datablock1">
    259. 

  259. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>(µ-4-Bromo-2-{1-[2-(dimethylamino)ethylimino]ethyl}phenolato)bis[ethylzinc(II)]
    260. 

  260. <span class="toplink"><a class="buttons" href="#top">top</a></span>
    261. 

  261. <!-- endtoplinkspan -->
    262. 

  262. </div>
    263. 

  263. 

  264. <!-- endheading2div -->
    265. 

  265. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    266. 

  266. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    267. 

  267. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    268. 

  268. <colgroup span="2">
    269. 

  269. <col width="50%"/>
    270. 

  270. <col width="50%"/></colgroup>
    271. 

  271. 

  272. <tr>
    273. 

  273. <td width="50%" class="tabledata">
    274. 

  274. [Zn<sub>2</sub>(C<sub>2</sub>H<sub>5</sub>)<sub>2</sub>(C<sub>12</sub>H<sub>
    275. 

  275. 16</sub>BrN<sub>2</sub>O)<sub>2</sub>]</td>
    276. 

  276. <td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
    277. 

  277. 1536</td>
    278. 

  278. </tr>
    279. 

  279. 

  280. <tr>
    281. 

  281. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    282. 

  282. 757.22</td>
    283. 

  283. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.550 Mg
    284. 

  284. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    285. 

  285. </tr>
    286. 

  286. 

  287. <tr>
    288. 

  288. <td width="50%" class="tabledata">Orthorhombic,
    289. 

  289. <i>P</i><i>b</i><i>c</i><i>n</i></td>
    290. 

  290. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
    291. 

  291. <span style="font-family:Times">?</span> = 0.71073 Å</td>
    292. 

  292. </tr>
    293. 

  293. 

  294. <tr>
    295. 

  295. <td width="50%" class="tabledata">Hall symbol: -P 2n 2ab</td>
    296. 

  296. <td width="50%" class="tabledata">Cell parameters from 3732
    297. 

  297. reflections</td>
    298. 

  298. </tr>
    299. 

  299. 

  300. <tr>
    301. 

  301. <td width="50%" class="tabledata"><i>a</i> = 21.656 (6) Å</td>
    302. 

  302. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2.8-24.0º</td>
    303. 

  303. </tr>
    304. 

  304. 

  305. <tr>
    306. 

  306. <td width="50%" class="tabledata"><i>b</i> = 7.839 (2) Å</td>
    307. 

  307. <td width="50%" class="tabledata">µ = 3.97 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    308. 

  308. </tr>
    309. 

  309. 

  310. <tr>
    311. 

  311. <td width="50%" class="tabledata"><i>c</i> = 19.114 (5) Å</td>
    312. 

  312. <td width="50%" class="tabledata"><i>T</i> = 293 (2) K</td>
    313. 

  313. </tr>
    314. 

  314. 

  315. <tr>
    316. 

  316. <td width="50%" class="tabledata"><i>V</i> = 3244.9 (14)
    317. 

  317. Å<sup>3</sup></td>
    318. 

  318. <td width="50%" class="tabledata">Parallelpiped, yellow</td>
    319. 

  319. </tr>
    320. 

  320. 

  321. <tr>
    322. 

  322. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
    323. 

  323. <td width="50%" class="tabledata">0.17 × 0.16 × 0.15
    324. 

  324. mm</td>
    325. 

  325. </tr>
    326. 

  326. </table>
    327. 

  327. 

  328. <!-- endtabledatatable -->
    329. 

  329. </div>
    330. 

  330. 

  331. <!-- endtablewrapcrystaldatalongdiv -->
    332. 

  332. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    333. 

  333. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    334. 

  334. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    335. 

  335. <colgroup span="2">
    336. 

  336. <col width="50%"/>
    337. 

  337. <col width="50%"/></colgroup>
    338. 

  338. 

  339. <tr>
    340. 

  340. <td width="50%" class="tabledata">Bruker SMART 1K CCD<br/>
    341. 

  341. diffractometer</td>
    342. 

  342. <td width="50%" class="tabledata">1957 reflections with <i>I</i>
    343. 

  343. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    344. 

  344. </tr>
    345. 

  345. 

  346. <tr>
    347. 

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

  348. sealed tube</td>
    349. 

  349. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    350. 

  350. 0.086</td>
    351. 

  351. </tr>
    352. 

  352. 

  353. <tr>
    354. 

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

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

  356. 26.1º</td>
    357. 

  357. </tr>
    358. 

  358. 

  359. <tr>
    360. 

  360. <td width="50%" class="tabledata"><i>T</i> = 298(2) K</td>
    361. 

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

  362. 1.9º</td>
    363. 

  363. </tr>
    364. 

  364. 

  365. <tr>
    366. 

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

  367. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>26?25</td>
    368. 

  368. </tr>
    369. 

  369. 

  370. <tr>
    371. 

  371. <td width="50%" class="tabledata">Absorption correction: none</td>
    372. 

  372. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>9?9</td>
    373. 

  373. </tr>
    374. 

  374. 

  375. <tr>
    376. 

  376. <td width="50%" class="tabledata">17313 measured reflections</td>
    377. 

  377. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>13?23</td>
    378. 

  378. </tr>
    379. 

  379. 

  380. <tr>
    381. 

  381. <td width="50%" class="tabledata">3207 independent reflections</td>
    382. 

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

  383. </tr>
    384. 

  384. </table>
    385. 

  385. 

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

  387. </div>
    388. 

  388. 

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

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

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

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

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

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

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

  396. 

  397. <tr>
    398. 

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

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

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

  401. difference Fourier map</td>
    402. 

  402. </tr>
    403. 

  403. 

  404. <tr>
    405. 

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

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

  407. from neighbouring sites</td>
    408. 

  408. </tr>
    409. 

  409. 

  410. <tr>
    411. 

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

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

  413. 0.040</td>
    414. 

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

  415. constrained</td>
    416. 

  416. </tr>
    417. 

  417. 

  418. <tr>
    419. 

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

  420. 0.107</td>
    421. 

  421. <td width="50%" class="tabledata">  <i>w</i> = 1/[<span style="font-family:Times">?</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>
    422. 

  422. 2</sup>) + (0.052<i>P</i>)<sup>2</sup>]<br/>
    423. 

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

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

  425. </tr>
    426. 

  426. 

  427. <tr>
    428. 

  428. <td width="50%" class="tabledata"><i>S</i> = 1.00</td>
    429. 

  429. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.002</td>
    430. 

  430. </tr>
    431. 

  431. 

  432. <tr>
    433. 

  433. <td width="50%" class="tabledata">3207 reflections</td>
    434. 

  434. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.68 e
    435. 

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

  436. </tr>
    437. 

  437. 

  438. <tr>
    439. 

  439. <td width="50%" class="tabledata">172 parameters</td>
    440. 

  440. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.39 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    441. 

  441. </tr>
    442. 

  442. 

  443. <tr>
    444. 

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

  445. structure-invariant direct methods</td>
    446. 

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

  447. </tr>
    448. 

  448. </table>
    449. 

  449. 

  450. <!-- endtabledatatable -->
    451. 

  451. </div>
    452. 

  452. 

  453. <!-- endtablewraprefinementdatalongdiv -->
    454. 

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

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

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

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

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

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

  460. 

  461. <tr>
    462. 

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

  463. [Zn<sub>2</sub>(C<sub>2</sub>H<sub>5</sub>)<sub>2</sub>(C<sub>12</sub>H<sub>
    464. 

  464. 16</sub>BrN<sub>2</sub>O)<sub>2</sub>]</td>
    465. 

  465. <td width="50%" class="tabledata"><i>V</i> = 3244.9 (14)
    466. 

  466. Å<sup>3</sup></td>
    467. 

  467. </tr>
    468. 

  468. 

  469. <tr>
    470. 

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

  471. 757.22</td>
    472. 

  472. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
    473. 

  473. </tr>
    474. 

  474. 

  475. <tr>
    476. 

  476. <td width="50%" class="tabledata">Orthorhombic,
    477. 

  477. <i>P</i><i>b</i><i>c</i><i>n</i></td>
    478. 

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

  479. </tr>
    480. 

  480. 

  481. <tr>
    482. 

  482. <td width="50%" class="tabledata"><i>a</i> = 21.656 (6) Å</td>
    483. 

  483. <td width="50%" class="tabledata">µ = 3.97 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    484. 

  484. </tr>
    485. 

  485. 

  486. <tr>
    487. 

  487. <td width="50%" class="tabledata"><i>b</i> = 7.839 (2) Å</td>
    488. 

  488. <td width="50%" class="tabledata"><i>T</i> = 293 (2) K</td>
    489. 

  489. </tr>
    490. 

  490. 

  491. <tr>
    492. 

  492. <td width="50%" class="tabledata"><i>c</i> = 19.114 (5) Å</td>
    493. 

  493. <td width="50%" class="tabledata">0.17 × 0.16 × 0.15
    494. 

  494. mm</td>
    495. 

  495. </tr>
    496. 

  496. </table>
    497. 

  497. 

  498. <!-- endtabledatatable -->
    499. 

  499. </div>
    500. 

  500. 

  501. <!-- endtablewrapcrystaldatashortdiv -->
    502. 

  502. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    503. 

  503. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    504. 

  504. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    505. 

  505. <colgroup span="2">
    506. 

  506. <col width="50%"/>
    507. 

  507. <col width="50%"/></colgroup>
    508. 

  508. 

  509. <tr>
    510. 

  510. <td width="50%" class="tabledata">Bruker SMART 1K CCD<br/>
    511. 

  511. diffractometer</td>
    512. 

  512. <td width="50%" class="tabledata">3207 independent reflections</td>
    513. 

  513. </tr>
    514. 

  514. 

  515. <tr>
    516. 

  516. <td width="50%" class="tabledata">Absorption correction: none</td>
    517. 

  517. <td width="50%" class="tabledata">1957 reflections with <i>I</i>
    518. 

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

  519. </tr>
    520. 

  520. 

  521. <tr>
    522. 

  522. <td width="50%" class="tabledata">17313 measured reflections</td>
    523. 

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

  524. 0.086</td>
    525. 

  525. </tr>
    526. 

  526. </table>
    527. 

  527. 

  528. <!-- endtabledatatable -->
    529. 

  529. </div>
    530. 

  530. 

  531. <!-- endtablewrapdatacollectionshortdiv -->
    532. 

  532. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    533. 

  533. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    534. 

  534. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    535. 

  535. <colgroup span="2">
    536. 

  536. <col width="50%"/>
    537. 

  537. <col width="50%"/></colgroup>
    538. 

  538. 

  539. <tr>
    540. 

  540. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    541. 

  541. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    542. 

  542. 0.040</td>
    543. 

  543. <td width="50%" class="tabledata">172 parameters</td>
    544. 

  544. </tr>
    545. 

  545. 

  546. <tr>
    547. 

  547. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    548. 

  548. 0.107</td>
    549. 

  549. <td width="50%" class="tabledata">H-atom parameters
    550. 

  550. constrained</td>
    551. 

  551. </tr>
    552. 

  552. 

  553. <tr>
    554. 

  554. <td width="50%" class="tabledata"><i>S</i> = 1.00</td>
    555. 

  555. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.68 e
    556. 

  556. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    557. 

  557. </tr>
    558. 

  558. 

  559. <tr>
    560. 

  560. <td width="50%" class="tabledata">3207 reflections</td>
    561. 

  561. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.39 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    562. 

  562. </tr>
    563. 

  563. </table>
    564. 

  564. 

  565. <!-- endtabledatatable -->
    566. 

  566. </div>
    567. 

  567. 

  568. <!-- endtablewraprefinementdatashortdiv -->
    569. 

  569. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    570. 

  570. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    571. 

  571. <table style="table-layout:fixed" width="100%" class="tabledata">
    572. 

  572. <tr>
    573. 

  573. <td class="tabledata">
    574. 

  574. <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
    575. 

  575. dihedral angle between two l.s. planes) are estimated using the
    576. 

  576. full covariance matrix. The cell e.s.d.'s are taken into
    577. 

  577. account individually in the estimation of e.s.d.'s in
    578. 

  578. distances, angles and torsion angles; correlations between
    579. 

  579. e.s.d.'s in cell parameters are only used when they are defined
    580. 

  580. by crystal symmetry. An approximate (isotropic) treatment of cell
    581. 

  581. e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    582. 

  582. planes.</p>
    583. 

  583. </td>
    584. 

  584. </tr>
    585. 

  585. 

  586. <tr>
    587. 

  587. <td class="tabledata">
    588. 

  588. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
    589. 

  589. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
    590. 

  590. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
    591. 

  591. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
    592. 

  592. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
    593. 

  593. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
    594. 

  594. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
    595. 

  595. not relevant to the choice of reflections for refinement.
    596. 

  596. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
    597. 

  597. about twice as large as those based on <i>F</i>, and <i>R</i>-
    598. 

  598. factors based on ALL data will be even larger.</p>
    599. 

  599. </td>
    600. 

  600. </tr>
    601. 

  601. </table>
    602. 

  602. </div>
    603. 

  603. 

  604. <!-- endspecialdetailsdiv -->
    605. 

  605. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    606. 

  606. equivalent isotropic displacement parameters
    607. 

  607. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    608. 

  608. <!-- endtoplinkspan -->
    609. 

  609. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    610. 

  610. <tr>
    611. 

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

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

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

  614. <td class="tabledata"><i>z</i></td>
    615. 

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

  616. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    617. 

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

  618. </tr>
    619. 

  619. 

  620. <tr>
    621. 

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

  622. <td class="tabledata">0.93264 (2)</td>
    623. 

  623. <td class="tabledata">0.18811 (6)</td>
    624. 

  624. <td class="tabledata">0.70779 (3)</td>
    625. 

  625. <td class="tabledata">0.04040 (17)</td>
    626. 

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

  627. </tr>
    628. 

  628. 

  629. <tr>
    630. 

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

  631. <td class="tabledata">0.79595 (3)</td>
    632. 

  632. <td class="tabledata">0.47079 (8)</td>
    633. 

  633. <td class="tabledata">1.01986 (3)</td>
    634. 

  634. <td class="tabledata">0.0781 (2)</td>
    635. 

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

  636. </tr>
    637. 

  637. 

  638. <tr>
    639. 

  639. <td class="tabledata">O1</td>
    640. 

  640. <td class="tabledata">0.97357 (12)</td>
    641. 

  641. <td class="tabledata">0.1816 (4)</td>
    642. 

  642. <td class="tabledata">0.80980 (15)</td>
    643. 

  643. <td class="tabledata">0.0476 (8)</td>
    644. 

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

  645. </tr>
    646. 

  646. 

  647. <tr>
    648. 

  648. <td class="tabledata">N1</td>
    649. 

  649. <td class="tabledata">0.87340 (16)</td>
    650. 

  650. <td class="tabledata">0.0062 (4)</td>
    651. 

  651. <td class="tabledata">0.7620 (2)</td>
    652. 

  652. <td class="tabledata">0.0462 (9)</td>
    653. 

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

  654. </tr>
    655. 

  655. 

  656. <tr>
    657. 

  657. <td class="tabledata">N2</td>
    658. 

  658. <td class="tabledata">0.92031 (17)</td>
    659. 

  659. <td class="tabledata"><span style="font-family:Times">?</span>0.0132 (5)</td>
    660. 

  660. <td class="tabledata">0.6261 (2)</td>
    661. 

  661. <td class="tabledata">0.0569 (10)</td>
    662. 

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

  663. </tr>
    664. 

  664. 

  665. <tr>
    666. 

  666. <td class="tabledata">C1</td>
    667. 

  667. <td class="tabledata">0.93610 (19)</td>
    668. 

  668. <td class="tabledata">0.2386 (6)</td>
    669. 

  669. <td class="tabledata">0.8581 (2)</td>
    670. 

  670. <td class="tabledata">0.0424 (10)</td>
    671. 

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

  672. </tr>
    673. 

  673. 

  674. <tr>
    675. 

  675. <td class="tabledata">C2</td>
    676. 

  676. <td class="tabledata">0.87745 (18)</td>
    677. 

  677. <td class="tabledata">0.1621 (5)</td>
    678. 

  678. <td class="tabledata">0.8681 (2)</td>
    679. 

  679. <td class="tabledata">0.0395 (10)</td>
    680. 

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

  681. </tr>
    682. 

  682. 

  683. <tr>
    684. 

  684. <td class="tabledata">C3</td>
    685. 

  685. <td class="tabledata">0.8368 (2)</td>
    686. 

  686. <td class="tabledata">0.2322 (6)</td>
    687. 

  687. <td class="tabledata">0.9182 (2)</td>
    688. 

  688. <td class="tabledata">0.0461 (11)</td>
    689. 

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

  690. </tr>
    691. 

  691. 

  692. <tr>
    693. 

  693. <td class="tabledata">H3A</td>
    694. 

  694. <td class="tabledata">0.7984</td>
    695. 

  695. <td class="tabledata">0.1821</td>
    696. 

  696. <td class="tabledata">0.9254</td>
    697. 

  697. <td class="tabledata">0.055*</td>
    698. 

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

  699. </tr>
    700. 

  700. 

  701. <tr>
    702. 

  702. <td class="tabledata">C4</td>
    703. 

  703. <td class="tabledata">0.8534 (2)</td>
    704. 

  704. <td class="tabledata">0.3742 (6)</td>
    705. 

  705. <td class="tabledata">0.9567 (2)</td>
    706. 

  706. <td class="tabledata">0.0536 (12)</td>
    707. 

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

  708. </tr>
    709. 

  709. 

  710. <tr>
    711. 

  711. <td class="tabledata">C5</td>
    712. 

  712. <td class="tabledata">0.9115 (2)</td>
    713. 

  713. <td class="tabledata">0.4456 (6)</td>
    714. 

  714. <td class="tabledata">0.9490 (3)</td>
    715. 

  715. <td class="tabledata">0.0613 (14)</td>
    716. 

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

  717. </tr>
    718. 

  718. 

  719. <tr>
    720. 

  720. <td class="tabledata">H5A</td>
    721. 

  721. <td class="tabledata">0.9231</td>
    722. 

  722. <td class="tabledata">0.5387</td>
    723. 

  723. <td class="tabledata">0.9761</td>
    724. 

  724. <td class="tabledata">0.074*</td>
    725. 

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

  726. </tr>
    727. 

  727. 

  728. <tr>
    729. 

  729. <td class="tabledata">C6</td>
    730. 

  730. <td class="tabledata">0.9519 (2)</td>
    731. 

  731. <td class="tabledata">0.3770 (6)</td>
    732. 

  732. <td class="tabledata">0.9005 (3)</td>
    733. 

  733. <td class="tabledata">0.0566 (13)</td>
    734. 

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

  735. </tr>
    736. 

  736. 

  737. <tr>
    738. 

  738. <td class="tabledata">H6A</td>
    739. 

  739. <td class="tabledata">0.9911</td>
    740. 

  740. <td class="tabledata">0.4247</td>
    741. 

  741. <td class="tabledata">0.8961</td>
    742. 

  742. <td class="tabledata">0.068*</td>
    743. 

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

  744. </tr>
    745. 

  745. 

  746. <tr>
    747. 

  747. <td class="tabledata">C7</td>
    748. 

  748. <td class="tabledata">0.85761 (18)</td>
    749. 

  749. <td class="tabledata">0.0141 (5)</td>
    750. 

  750. <td class="tabledata">0.8261 (3)</td>
    751. 

  751. <td class="tabledata">0.0428 (10)</td>
    752. 

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

  753. </tr>
    754. 

  754. 

  755. <tr>
    756. 

  756. <td class="tabledata">C8</td>
    757. 

  757. <td class="tabledata">0.8185 (3)</td>
    758. 

  758. <td class="tabledata"><span style="font-family:Times">?</span>0.1206 (7)</td>
    759. 

  759. <td class="tabledata">0.8618 (3)</td>
    760. 

  760. <td class="tabledata">0.0779 (17)</td>
    761. 

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

  762. </tr>
    763. 

  763. 

  764. <tr>
    765. 

  765. <td class="tabledata">H8A</td>
    766. 

  766. <td class="tabledata">0.8087</td>
    767. 

  767. <td class="tabledata"><span style="font-family:Times">?</span>0.2092</td>
    768. 

  768. <td class="tabledata">0.8289</td>
    769. 

  769. <td class="tabledata">0.117*</td>
    770. 

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

  771. </tr>
    772. 

  772. 

  773. <tr>
    774. 

  774. <td class="tabledata">H8B</td>
    775. 

  775. <td class="tabledata">0.7810</td>
    776. 

  776. <td class="tabledata"><span style="font-family:Times">?</span>0.0697</td>
    777. 

  777. <td class="tabledata">0.8786</td>
    778. 

  778. <td class="tabledata">0.117*</td>
    779. 

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

  780. </tr>
    781. 

  781. 

  782. <tr>
    783. 

  783. <td class="tabledata">H8C</td>
    784. 

  784. <td class="tabledata">0.8410</td>
    785. 

  785. <td class="tabledata"><span style="font-family:Times">?</span>0.1683</td>
    786. 

  786. <td class="tabledata">0.9003</td>
    787. 

  787. <td class="tabledata">0.117*</td>
    788. 

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

  789. </tr>
    790. 

  790. 

  791. <tr>
    792. 

  792. <td class="tabledata">C9</td>
    793. 

  793. <td class="tabledata">0.8539 (2)</td>
    794. 

  794. <td class="tabledata"><span style="font-family:Times">?</span>0.1357 (6)</td>
    795. 

  795. <td class="tabledata">0.7177 (3)</td>
    796. 

  796. <td class="tabledata">0.0655 (15)</td>
    797. 

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

  798. </tr>
    799. 

  799. 

  800. <tr>
    801. 

  801. <td class="tabledata">H9A</td>
    802. 

  802. <td class="tabledata">0.8114</td>
    803. 

  803. <td class="tabledata"><span style="font-family:Times">?</span>0.1653</td>
    804. 

  804. <td class="tabledata">0.7279</td>
    805. 

  805. <td class="tabledata">0.079*</td>
    806. 

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

  807. </tr>
    808. 

  808. 

  809. <tr>
    810. 

  810. <td class="tabledata">H9B</td>
    811. 

  811. <td class="tabledata">0.8795</td>
    812. 

  812. <td class="tabledata"><span style="font-family:Times">?</span>0.2348</td>
    813. 

  813. <td class="tabledata">0.7269</td>
    814. 

  814. <td class="tabledata">0.079*</td>
    815. 

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

  816. </tr>
    817. 

  817. 

  818. <tr>
    819. 

  819. <td class="tabledata">C10</td>
    820. 

  820. <td class="tabledata">0.8600 (2)</td>
    821. 

  821. <td class="tabledata"><span style="font-family:Times">?</span>0.0839 (7)</td>
    822. 

  822. <td class="tabledata">0.6419 (3)</td>
    823. 

  823. <td class="tabledata">0.0780 (18)</td>
    824. 

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

  825. </tr>
    826. 

  826. 

  827. <tr>
    828. 

  828. <td class="tabledata">H10A</td>
    829. 

  829. <td class="tabledata">0.8529</td>
    830. 

  830. <td class="tabledata"><span style="font-family:Times">?</span>0.1827</td>
    831. 

  831. <td class="tabledata">0.6125</td>
    832. 

  832. <td class="tabledata">0.094*</td>
    833. 

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

  834. </tr>
    835. 

  835. 

  836. <tr>
    837. 

  837. <td class="tabledata">H10B</td>
    838. 

  838. <td class="tabledata">0.8286</td>
    839. 

  839. <td class="tabledata">0.0002</td>
    840. 

  840. <td class="tabledata">0.6310</td>
    841. 

  841. <td class="tabledata">0.094*</td>
    842. 

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

  843. </tr>
    844. 

  844. 

  845. <tr>
    846. 

  846. <td class="tabledata">C11</td>
    847. 

  847. <td class="tabledata">0.9207 (3)</td>
    848. 

  848. <td class="tabledata">0.0648 (9)</td>
    849. 

  849. <td class="tabledata">0.5561 (3)</td>
    850. 

  850. <td class="tabledata">0.104 (2)</td>
    851. 

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

  852. </tr>
    853. 

  853. 

  854. <tr>
    855. 

  855. <td class="tabledata">H11A</td>
    856. 

  856. <td class="tabledata">0.9154</td>
    857. 

  857. <td class="tabledata"><span style="font-family:Times">?</span>0.0223</td>
    858. 

  858. <td class="tabledata">0.5213</td>
    859. 

  859. <td class="tabledata">0.156*</td>
    860. 

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

  861. </tr>
    862. 

  862. 

  863. <tr>
    864. 

  864. <td class="tabledata">H11B</td>
    865. 

  865. <td class="tabledata">0.9593</td>
    866. 

  866. <td class="tabledata">0.1219</td>
    867. 

  867. <td class="tabledata">0.5486</td>
    868. 

  868. <td class="tabledata">0.156*</td>
    869. 

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

  870. </tr>
    871. 

  871. 

  872. <tr>
    873. 

  873. <td class="tabledata">H11C</td>
    874. 

  874. <td class="tabledata">0.8875</td>
    875. 

  875. <td class="tabledata">0.1457</td>
    876. 

  876. <td class="tabledata">0.5526</td>
    877. 

  877. <td class="tabledata">0.156*</td>
    878. 

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

  879. </tr>
    880. 

  880. 

  881. <tr>
    882. 

  882. <td class="tabledata">C12</td>
    883. 

  883. <td class="tabledata">0.9678 (3)</td>
    884. 

  884. <td class="tabledata"><span style="font-family:Times">?</span>0.1460 (7)</td>
    885. 

  885. <td class="tabledata">0.6266 (4)</td>
    886. 

  886. <td class="tabledata">0.092 (2)</td>
    887. 

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

  888. </tr>
    889. 

  889. 

  890. <tr>
    891. 

  891. <td class="tabledata">H12A</td>
    892. 

  892. <td class="tabledata">0.9593</td>
    893. 

  893. <td class="tabledata"><span style="font-family:Times">?</span>0.2274</td>
    894. 

  894. <td class="tabledata">0.5903</td>
    895. 

  895. <td class="tabledata">0.138*</td>
    896. 

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

  897. </tr>
    898. 

  898. 

  899. <tr>
    900. 

  900. <td class="tabledata">H12B</td>
    901. 

  901. <td class="tabledata">0.9677</td>
    902. 

  902. <td class="tabledata"><span style="font-family:Times">?</span>0.2026</td>
    903. 

  903. <td class="tabledata">0.6711</td>
    904. 

  904. <td class="tabledata">0.138*</td>
    905. 

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

  906. </tr>
    907. 

  907. 

  908. <tr>
    909. 

  909. <td class="tabledata">H12C</td>
    910. 

  910. <td class="tabledata">1.0075</td>
    911. 

  911. <td class="tabledata"><span style="font-family:Times">?</span>0.0952</td>
    912. 

  912. <td class="tabledata">0.6186</td>
    913. 

  913. <td class="tabledata">0.138*</td>
    914. 

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

  915. </tr>
    916. 

  916. 

  917. <tr>
    918. 

  918. <td class="tabledata">C13</td>
    919. 

  919. <td class="tabledata">0.88570 (19)</td>
    920. 

  920. <td class="tabledata">0.4061 (5)</td>
    921. 

  921. <td class="tabledata">0.6884 (2)</td>
    922. 

  922. <td class="tabledata">0.0469 (11)</td>
    923. 

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

  924. </tr>
    925. 

  925. 

  926. <tr>
    927. 

  927. <td class="tabledata">H13A</td>
    928. 

  928. <td class="tabledata">0.9059</td>
    929. 

  929. <td class="tabledata">0.4986</td>
    930. 

  930. <td class="tabledata">0.7132</td>
    931. 

  931. <td class="tabledata">0.056*</td>
    932. 

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

  933. </tr>
    934. 

  934. 

  935. <tr>
    936. 

  936. <td class="tabledata">H13B</td>
    937. 

  937. <td class="tabledata">0.8885</td>
    938. 

  938. <td class="tabledata">0.4307</td>
    939. 

  939. <td class="tabledata">0.6388</td>
    940. 

  940. <td class="tabledata">0.056*</td>
    941. 

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

  942. </tr>
    943. 

  943. 

  944. <tr>
    945. 

  945. <td class="tabledata">C14</td>
    946. 

  946. <td class="tabledata">0.8200 (2)</td>
    947. 

  947. <td class="tabledata">0.4042 (8)</td>
    948. 

  948. <td class="tabledata">0.7084 (3)</td>
    949. 

  949. <td class="tabledata">0.0851 (19)</td>
    950. 

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

  951. </tr>
    952. 

  952. 

  953. <tr>
    954. 

  954. <td class="tabledata">H14A</td>
    955. 

  955. <td class="tabledata">0.8016</td>
    956. 

  956. <td class="tabledata">0.5121</td>
    957. 

  957. <td class="tabledata">0.6970</td>
    958. 

  958. <td class="tabledata">0.128*</td>
    959. 

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

  960. </tr>
    961. 

  961. 

  962. <tr>
    963. 

  963. <td class="tabledata">H14B</td>
    964. 

  964. <td class="tabledata">0.8165</td>
    965. 

  965. <td class="tabledata">0.3843</td>
    966. 

  966. <td class="tabledata">0.7578</td>
    967. 

  967. <td class="tabledata">0.128*</td>
    968. 

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

  969. </tr>
    970. 

  970. 

  971. <tr>
    972. 

  972. <td class="tabledata">H14C</td>
    973. 

  973. <td class="tabledata">0.7992</td>
    974. 

  974. <td class="tabledata">0.3150</td>
    975. 

  975. <td class="tabledata">0.6834</td>
    976. 

  976. <td class="tabledata">0.128*</td>
    977. 

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

  978. </tr>
    979. 

  979. </table>
    980. 

  980. </div>
    981. 

  981. 

  982. <!-- endtablewrapcoordsdiv -->
    983. 

  983. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
    984. 

  984. displacement parameters (Å<sup>2</sup>)</span>
    985. 

  985. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    986. 

  986. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    987. 

  987. <tr>
    988. 

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

  989. <td class="tabledata"><i>U</i><sup>11</sup></td>
    990. 

  990. <td class="tabledata"><i>U</i><sup>22</sup></td>
    991. 

  991. <td class="tabledata"><i>U</i><sup>33</sup></td>
    992. 

  992. <td class="tabledata"><i>U</i><sup>12</sup></td>
    993. 

  993. <td class="tabledata"><i>U</i><sup>13</sup></td>
    994. 

  994. <td class="tabledata"><i>U</i><sup>23</sup></td>
    995. 

  995. </tr>
    996. 

  996. 

  997. <tr>
    998. 

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

  999. <td class="tabledata">0.0380 (3)</td>
    1000. 

  1000. <td class="tabledata">0.0341 (3)</td>
    1001. 

  1001. <td class="tabledata">0.0490 (3)</td>
    1002. 

  1002. <td class="tabledata">0.0014 (2)</td>
    1003. 

  1003. <td class="tabledata"><span style="font-family:Times">?</span>0.0007 (2)</td>
    1004. 

  1004. <td class="tabledata"><span style="font-family:Times">?</span>0.0017 (2)</td>
    1005. 

  1005. </tr>
    1006. 

  1006. 

  1007. <tr>
    1008. 

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

  1009. <td class="tabledata">0.0802 (4)</td>
    1010. 

  1010. <td class="tabledata">0.0978 (5)</td>
    1011. 

  1011. <td class="tabledata">0.0562 (4)</td>
    1012. 

  1012. <td class="tabledata">0.0351 (3)</td>
    1013. 

  1013. <td class="tabledata"><span style="font-family:Times">?</span>0.0039 (3)</td>
    1014. 

  1014. <td class="tabledata"><span style="font-family:Times">?</span>0.0238 (3)</td>
    1015. 

  1015. </tr>
    1016. 

  1016. 

  1017. <tr>
    1018. 

  1018. <td class="tabledata">O1</td>
    1019. 

  1019. <td class="tabledata">0.0353 (15)</td>
    1020. 

  1020. <td class="tabledata">0.0560 (19)</td>
    1021. 

  1021. <td class="tabledata">0.052 (2)</td>
    1022. 

  1022. <td class="tabledata">0.0020 (14)</td>
    1023. 

  1023. <td class="tabledata">0.0015 (13)</td>
    1024. 

  1024. <td class="tabledata"><span style="font-family:Times">?</span>0.0005 (15)</td>
    1025. 

  1025. </tr>
    1026. 

  1026. 

  1027. <tr>
    1028. 

  1028. <td class="tabledata">N1</td>
    1029. 

  1029. <td class="tabledata">0.047 (2)</td>
    1030. 

  1030. <td class="tabledata">0.032 (2)</td>
    1031. 

  1031. <td class="tabledata">0.061 (3)</td>
    1032. 

  1032. <td class="tabledata"><span style="font-family:Times">?</span>0.0057 (16)</td>
    1033. 

  1033. <td class="tabledata">0.0050 (18)</td>
    1034. 

  1034. <td class="tabledata"><span style="font-family:Times">?</span>0.0076 (18)</td>
    1035. 

  1035. </tr>
    1036. 

  1036. 

  1037. <tr>
    1038. 

  1038. <td class="tabledata">N2</td>
    1039. 

  1039. <td class="tabledata">0.060 (3)</td>
    1040. 

  1040. <td class="tabledata">0.055 (2)</td>
    1041. 

  1041. <td class="tabledata">0.055 (3)</td>
    1042. 

  1042. <td class="tabledata"><span style="font-family:Times">?</span>0.012 (2)</td>
    1043. 

  1043. <td class="tabledata">0.0055 (19)</td>
    1044. 

  1044. <td class="tabledata"><span style="font-family:Times">?</span>0.019 (2)</td>
    1045. 

  1045. </tr>
    1046. 

  1046. 

  1047. <tr>
    1048. 

  1048. <td class="tabledata">C1</td>
    1049. 

  1049. <td class="tabledata">0.046 (2)</td>
    1050. 

  1050. <td class="tabledata">0.044 (2)</td>
    1051. 

  1051. <td class="tabledata">0.037 (3)</td>
    1052. 

  1052. <td class="tabledata">0.006 (2)</td>
    1053. 

  1053. <td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
    1054. 

  1054. <td class="tabledata">0.002 (2)</td>
    1055. 

  1055. </tr>
    1056. 

  1056. 

  1057. <tr>
    1058. 

  1058. <td class="tabledata">C2</td>
    1059. 

  1059. <td class="tabledata">0.043 (2)</td>
    1060. 

  1060. <td class="tabledata">0.037 (2)</td>
    1061. 

  1061. <td class="tabledata">0.039 (2)</td>
    1062. 

  1062. <td class="tabledata">0.0009 (19)</td>
    1063. 

  1063. <td class="tabledata">0.0002 (19)</td>
    1064. 

  1064. <td class="tabledata">0.0008 (19)</td>
    1065. 

  1065. </tr>
    1066. 

  1066. 

  1067. <tr>
    1068. 

  1068. <td class="tabledata">C3</td>
    1069. 

  1069. <td class="tabledata">0.045 (2)</td>
    1070. 

  1070. <td class="tabledata">0.051 (3)</td>
    1071. 

  1071. <td class="tabledata">0.042 (3)</td>
    1072. 

  1072. <td class="tabledata">0.003 (2)</td>
    1073. 

  1073. <td class="tabledata">0.001 (2)</td>
    1074. 

  1074. <td class="tabledata">0.002 (2)</td>
    1075. 

  1075. </tr>
    1076. 

  1076. 

  1077. <tr>
    1078. 

  1078. <td class="tabledata">C4</td>
    1079. 

  1079. <td class="tabledata">0.056 (3)</td>
    1080. 

  1080. <td class="tabledata">0.062 (3)</td>
    1081. 

  1081. <td class="tabledata">0.043 (3)</td>
    1082. 

  1082. <td class="tabledata">0.020 (2)</td>
    1083. 

  1083. <td class="tabledata"><span style="font-family:Times">?</span>0.003 (2)</td>
    1084. 

  1084. <td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
    1085. 

  1085. </tr>
    1086. 

  1086. 

  1087. <tr>
    1088. 

  1088. <td class="tabledata">C5</td>
    1089. 

  1089. <td class="tabledata">0.069 (3)</td>
    1090. 

  1090. <td class="tabledata">0.051 (3)</td>
    1091. 

  1091. <td class="tabledata">0.064 (4)</td>
    1092. 

  1092. <td class="tabledata">0.001 (3)</td>
    1093. 

  1093. <td class="tabledata"><span style="font-family:Times">?</span>0.016 (3)</td>
    1094. 

  1094. <td class="tabledata"><span style="font-family:Times">?</span>0.012 (3)</td>
    1095. 

  1095. </tr>
    1096. 

  1096. 

  1097. <tr>
    1098. 

  1098. <td class="tabledata">C6</td>
    1099. 

  1099. <td class="tabledata">0.050 (3)</td>
    1100. 

  1100. <td class="tabledata">0.056 (3)</td>
    1101. 

  1101. <td class="tabledata">0.064 (4)</td>
    1102. 

  1102. <td class="tabledata"><span style="font-family:Times">?</span>0.006 (2)</td>
    1103. 

  1103. <td class="tabledata"><span style="font-family:Times">?</span>0.006 (2)</td>
    1104. 

  1104. <td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
    1105. 

  1105. </tr>
    1106. 

  1106. 

  1107. <tr>
    1108. 

  1108. <td class="tabledata">C7</td>
    1109. 

  1109. <td class="tabledata">0.041 (2)</td>
    1110. 

  1110. <td class="tabledata">0.035 (2)</td>
    1111. 

  1111. <td class="tabledata">0.052 (3)</td>
    1112. 

  1112. <td class="tabledata"><span style="font-family:Times">?</span>0.0002 (19)</td>
    1113. 

  1113. <td class="tabledata">0.007 (2)</td>
    1114. 

  1114. <td class="tabledata">0.001 (2)</td>
    1115. 

  1115. </tr>
    1116. 

  1116. 

  1117. <tr>
    1118. 

  1118. <td class="tabledata">C8</td>
    1119. 

  1119. <td class="tabledata">0.083 (4)</td>
    1120. 

  1120. <td class="tabledata">0.068 (4)</td>
    1121. 

  1121. <td class="tabledata">0.083 (4)</td>
    1122. 

  1122. <td class="tabledata"><span style="font-family:Times">?</span>0.030 (3)</td>
    1123. 

  1123. <td class="tabledata">0.024 (3)</td>
    1124. 

  1124. <td class="tabledata">0.003 (3)</td>
    1125. 

  1125. </tr>
    1126. 

  1126. 

  1127. <tr>
    1128. 

  1128. <td class="tabledata">C9</td>
    1129. 

  1129. <td class="tabledata">0.072 (3)</td>
    1130. 

  1130. <td class="tabledata">0.046 (3)</td>
    1131. 

  1131. <td class="tabledata">0.078 (4)</td>
    1132. 

  1132. <td class="tabledata"><span style="font-family:Times">?</span>0.022 (3)</td>
    1133. 

  1133. <td class="tabledata">0.015 (3)</td>
    1134. 

  1134. <td class="tabledata"><span style="font-family:Times">?</span>0.025 (3)</td>
    1135. 

  1135. </tr>
    1136. 

  1136. 

  1137. <tr>
    1138. 

  1138. <td class="tabledata">C10</td>
    1139. 

  1139. <td class="tabledata">0.065 (4)</td>
    1140. 

  1140. <td class="tabledata">0.079 (4)</td>
    1141. 

  1141. <td class="tabledata">0.089 (5)</td>
    1142. 

  1142. <td class="tabledata"><span style="font-family:Times">?</span>0.029 (3)</td>
    1143. 

  1143. <td class="tabledata">0.006 (3)</td>
    1144. 

  1144. <td class="tabledata"><span style="font-family:Times">?</span>0.041 (3)</td>
    1145. 

  1145. </tr>
    1146. 

  1146. 

  1147. <tr>
    1148. 

  1148. <td class="tabledata">C11</td>
    1149. 

  1149. <td class="tabledata">0.143 (6)</td>
    1150. 

  1150. <td class="tabledata">0.114 (5)</td>
    1151. 

  1151. <td class="tabledata">0.054 (4)</td>
    1152. 

  1152. <td class="tabledata"><span style="font-family:Times">?</span>0.046 (5)</td>
    1153. 

  1153. <td class="tabledata">0.003 (4)</td>
    1154. 

  1154. <td class="tabledata"><span style="font-family:Times">?</span>0.021 (4)</td>
    1155. 

  1155. </tr>
    1156. 

  1156. 

  1157. <tr>
    1158. 

  1158. <td class="tabledata">C12</td>
    1159. 

  1159. <td class="tabledata">0.083 (4)</td>
    1160. 

  1160. <td class="tabledata">0.065 (4)</td>
    1161. 

  1161. <td class="tabledata">0.128 (6)</td>
    1162. 

  1162. <td class="tabledata">0.003 (3)</td>
    1163. 

  1163. <td class="tabledata">0.020 (4)</td>
    1164. 

  1164. <td class="tabledata"><span style="font-family:Times">?</span>0.032 (4)</td>
    1165. 

  1165. </tr>
    1166. 

  1166. 

  1167. <tr>
    1168. 

  1168. <td class="tabledata">C13</td>
    1169. 

  1169. <td class="tabledata">0.046 (2)</td>
    1170. 

  1170. <td class="tabledata">0.029 (2)</td>
    1171. 

  1171. <td class="tabledata">0.066 (3)</td>
    1172. 

  1172. <td class="tabledata">0.0080 (19)</td>
    1173. 

  1173. <td class="tabledata"><span style="font-family:Times">?</span>0.010 (2)</td>
    1174. 

  1174. <td class="tabledata">0.003 (2)</td>
    1175. 

  1175. </tr>
    1176. 

  1176. 

  1177. <tr>
    1178. 

  1178. <td class="tabledata">C14</td>
    1179. 

  1179. <td class="tabledata">0.073 (4)</td>
    1180. 

  1180. <td class="tabledata">0.063 (4)</td>
    1181. 

  1181. <td class="tabledata">0.119 (5)</td>
    1182. 

  1182. <td class="tabledata">0.021 (3)</td>
    1183. 

  1183. <td class="tabledata">0.015 (4)</td>
    1184. 

  1184. <td class="tabledata">0.027 (4)</td>
    1185. 

  1185. </tr>
    1186. 

  1186. </table>
    1187. 

  1187. </div>
    1188. 

  1188. 

  1189. <!-- endtablewrapadpsdiv -->
    1190. 

  1190. <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
    1191. 

  1191. parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    1192. 

  1192. <!-- endtoplinkspan --><!-- startgeom -->
    1193. 

  1193. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1194. 

  1194. <colgroup span="4">
    1195. 

  1195. <col width="30%"/>
    1196. 

  1196. <col width="20%"/>
    1197. 

  1197. <col width="30%"/>
    1198. 

  1198. <col width="20%"/></colgroup>
    1199. 

  1199. 

  1200. <tr>
    1201. 

  1201. <td width="30%" class="tabledata">Zn-C13</td>
    1202. 

  1202. <td width="20%" class="tabledata">2.022 (4)</td>
    1203. 

  1203. <td width="30%" class="tabledata">C6-H6A</td>
    1204. 

  1204. <td width="20%" class="tabledata">0.9300</td>
    1205. 

  1205. </tr>
    1206. 

  1206. 

  1207. <tr>
    1208. 

  1208. <td width="30%" class="tabledata">Zn-O1<sup>i</sup></td>
    1209. 

  1209. <td width="20%" class="tabledata">2.060 (3)</td>
    1210. 

  1210. <td width="30%" class="tabledata">C7-C8</td>
    1211. 

  1211. <td width="20%" class="tabledata">1.516 (6)</td>
    1212. 

  1212. </tr>
    1213. 

  1213. 

  1214. <tr>
    1215. 

  1215. <td width="30%" class="tabledata">Zn-O1</td>
    1216. 

  1216. <td width="20%" class="tabledata">2.142 (3)</td>
    1217. 

  1217. <td width="30%" class="tabledata">C8-H8A</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">Zn-N1</td>
    1223. 

  1223. <td width="20%" class="tabledata">2.180 (4)</td>
    1224. 

  1224. <td width="30%" class="tabledata">C8-H8B</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">Zn-N2</td>
    1230. 

  1230. <td width="20%" class="tabledata">2.236 (4)</td>
    1231. 

  1231. <td width="30%" class="tabledata">C8-H8C</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">Br-C4</td>
    1237. 

  1237. <td width="20%" class="tabledata">1.892 (4)</td>
    1238. 

  1238. <td width="30%" class="tabledata">C9-C10</td>
    1239. 

  1239. <td width="20%" class="tabledata">1.509 (7)</td>
    1240. 

  1240. </tr>
    1241. 

  1241. 

  1242. <tr>
    1243. 

  1243. <td width="30%" class="tabledata">O1-C1</td>
    1244. 

  1244. <td width="20%" class="tabledata">1.307 (5)</td>
    1245. 

  1245. <td width="30%" class="tabledata">C9-H9A</td>
    1246. 

  1246. <td width="20%" class="tabledata">0.9700</td>
    1247. 

  1247. </tr>
    1248. 

  1248. 

  1249. <tr>
    1250. 

  1250. <td width="30%" class="tabledata">O1-Zn<sup>i</sup></td>
    1251. 

  1251. <td width="20%" class="tabledata">2.060 (3)</td>
    1252. 

  1252. <td width="30%" class="tabledata">C9-H9B</td>
    1253. 

  1253. <td width="20%" class="tabledata">0.9700</td>
    1254. 

  1254. </tr>
    1255. 

  1255. 

  1256. <tr>
    1257. 

  1257. <td width="30%" class="tabledata">N1-C7</td>
    1258. 

  1258. <td width="20%" class="tabledata">1.273 (5)</td>
    1259. 

  1259. <td width="30%" class="tabledata">C10-H10A</td>
    1260. 

  1260. <td width="20%" class="tabledata">0.9700</td>
    1261. 

  1261. </tr>
    1262. 

  1262. 

  1263. <tr>
    1264. 

  1264. <td width="30%" class="tabledata">N1-C9</td>
    1265. 

  1265. <td width="20%" class="tabledata">1.460 (6)</td>
    1266. 

  1266. <td width="30%" class="tabledata">C10-H10B</td>
    1267. 

  1267. <td width="20%" class="tabledata">0.9700</td>
    1268. 

  1268. </tr>
    1269. 

  1269. 

  1270. <tr>
    1271. 

  1271. <td width="30%" class="tabledata">N2-C10</td>
    1272. 

  1272. <td width="20%" class="tabledata">1.451 (6)</td>
    1273. 

  1273. <td width="30%" class="tabledata">C11-H11A</td>
    1274. 

  1274. <td width="20%" class="tabledata">0.9600</td>
    1275. 

  1275. </tr>
    1276. 

  1276. 

  1277. <tr>
    1278. 

  1278. <td width="30%" class="tabledata">N2-C12</td>
    1279. 

  1279. <td width="20%" class="tabledata">1.464 (6)</td>
    1280. 

  1280. <td width="30%" class="tabledata">C11-H11B</td>
    1281. 

  1281. <td width="20%" class="tabledata">0.9600</td>
    1282. 

  1282. </tr>
    1283. 

  1283. 

  1284. <tr>
    1285. 

  1285. <td width="30%" class="tabledata">N2-C11</td>
    1286. 

  1286. <td width="20%" class="tabledata">1.471 (7)</td>
    1287. 

  1287. <td width="30%" class="tabledata">C11-H11C</td>
    1288. 

  1288. <td width="20%" class="tabledata">0.9600</td>
    1289. 

  1289. </tr>
    1290. 

  1290. 

  1291. <tr>
    1292. 

  1292. <td width="30%" class="tabledata">C1-C6</td>
    1293. 

  1293. <td width="20%" class="tabledata">1.398 (6)</td>
    1294. 

  1294. <td width="30%" class="tabledata">C12-H12A</td>
    1295. 

  1295. <td width="20%" class="tabledata">0.9600</td>
    1296. 

  1296. </tr>
    1297. 

  1297. 

  1298. <tr>
    1299. 

  1299. <td width="30%" class="tabledata">C1-C2</td>
    1300. 

  1300. <td width="20%" class="tabledata">1.417 (6)</td>
    1301. 

  1301. <td width="30%" class="tabledata">C12-H12B</td>
    1302. 

  1302. <td width="20%" class="tabledata">0.9600</td>
    1303. 

  1303. </tr>
    1304. 

  1304. 

  1305. <tr>
    1306. 

  1306. <td width="30%" class="tabledata">C2-C3</td>
    1307. 

  1307. <td width="20%" class="tabledata">1.413 (6)</td>
    1308. 

  1308. <td width="30%" class="tabledata">C12-H12C</td>
    1309. 

  1309. <td width="20%" class="tabledata">0.9600</td>
    1310. 

  1310. </tr>
    1311. 

  1311. 

  1312. <tr>
    1313. 

  1313. <td width="30%" class="tabledata">C2-C7</td>
    1314. 

  1314. <td width="20%" class="tabledata">1.475 (6)</td>
    1315. 

  1315. <td width="30%" class="tabledata">C13-C14</td>
    1316. 

  1316. <td width="20%" class="tabledata">1.472 (7)</td>
    1317. 

  1317. </tr>
    1318. 

  1318. 

  1319. <tr>
    1320. 

  1320. <td width="30%" class="tabledata">C3-C4</td>
    1321. 

  1321. <td width="20%" class="tabledata">1.382 (6)</td>
    1322. 

  1322. <td width="30%" class="tabledata">C13-H13A</td>
    1323. 

  1323. <td width="20%" class="tabledata">0.9700</td>
    1324. 

  1324. </tr>
    1325. 

  1325. 

  1326. <tr>
    1327. 

  1327. <td width="30%" class="tabledata">C3-H3A</td>
    1328. 

  1328. <td width="20%" class="tabledata">0.9300</td>
    1329. 

  1329. <td width="30%" class="tabledata">C13-H13B</td>
    1330. 

  1330. <td width="20%" class="tabledata">0.9700</td>
    1331. 

  1331. </tr>
    1332. 

  1332. 

  1333. <tr>
    1334. 

  1334. <td width="30%" class="tabledata">C4-C5</td>
    1335. 

  1335. <td width="20%" class="tabledata">1.384 (6)</td>
    1336. 

  1336. <td width="30%" class="tabledata">C14-H14A</td>
    1337. 

  1337. <td width="20%" class="tabledata">0.9600</td>
    1338. 

  1338. </tr>
    1339. 

  1339. 

  1340. <tr>
    1341. 

  1341. <td width="30%" class="tabledata">C5-C6</td>
    1342. 

  1342. <td width="20%" class="tabledata">1.383 (7)</td>
    1343. 

  1343. <td width="30%" class="tabledata">C14-H14B</td>
    1344. 

  1344. <td width="20%" class="tabledata">0.9600</td>
    1345. 

  1345. </tr>
    1346. 

  1346. 

  1347. <tr>
    1348. 

  1348. <td width="30%" class="tabledata">C5-H5A</td>
    1349. 

  1349. <td width="20%" class="tabledata">0.9300</td>
    1350. 

  1350. <td width="30%" class="tabledata">C14-H14C</td>
    1351. 

  1351. <td width="20%" class="tabledata">0.9600</td>
    1352. 

  1352. </tr>
    1353. 

  1353. 

  1354. <tr>
    1355. 

  1355. <td width="25%" class="tabledata"/>
    1356. 

  1356. <td width="25%" class="tabledata"/>
    1357. 

  1357. <td width="25%" class="tabledata"/>
    1358. 

  1358. <td width="25%" class="tabledata"/>
    1359. 

  1359. </tr>
    1360. 

  1360. 

  1361. <tr>
    1362. 

  1362. <td width="30%" class="tabledata">C13-Zn-O1<sup>i</sup></td>
    1363. 

  1363. <td width="20%" class="tabledata">119.14 (15)</td>
    1364. 

  1364. <td width="30%" class="tabledata">C7-C8-H8A</td>
    1365. 

  1365. <td width="20%" class="tabledata">109.5</td>
    1366. 

  1366. </tr>
    1367. 

  1367. 

  1368. <tr>
    1369. 

  1369. <td width="30%" class="tabledata">C13-Zn-O1</td>
    1370. 

  1370. <td width="20%" class="tabledata">113.25 (15)</td>
    1371. 

  1371. <td width="30%" class="tabledata">C7-C8-H8B</td>
    1372. 

  1372. <td width="20%" class="tabledata">109.5</td>
    1373. 

  1373. </tr>
    1374. 

  1374. 

  1375. <tr>
    1376. 

  1376. <td width="30%" class="tabledata">O1<sup>i</sup>-Zn-O1</td>
    1377. 

  1377. <td width="20%" class="tabledata">74.93 (13)</td>
    1378. 

  1378. <td width="30%" class="tabledata">H8A-C8-H8B</td>
    1379. 

  1379. <td width="20%" class="tabledata">109.5</td>
    1380. 

  1380. </tr>
    1381. 

  1381. 

  1382. <tr>
    1383. 

  1383. <td width="30%" class="tabledata">C13-Zn-N1</td>
    1384. 

  1384. <td width="20%" class="tabledata">110.12 (16)</td>
    1385. 

  1385. <td width="30%" class="tabledata">C7-C8-H8C</td>
    1386. 

  1386. <td width="20%" class="tabledata">109.5</td>
    1387. 

  1387. </tr>
    1388. 

  1388. 

  1389. <tr>
    1390. 

  1390. <td width="30%" class="tabledata">O1<sup>i</sup>-Zn-N1</td>
    1391. 

  1391. <td width="20%" class="tabledata">129.91 (12)</td>
    1392. 

  1392. <td width="30%" class="tabledata">H8A-C8-H8C</td>
    1393. 

  1393. <td width="20%" class="tabledata">109.5</td>
    1394. 

  1394. </tr>
    1395. 

  1395. 

  1396. <tr>
    1397. 

  1397. <td width="30%" class="tabledata">O1-Zn-N1</td>
    1398. 

  1398. <td width="20%" class="tabledata">78.18 (13)</td>
    1399. 

  1399. <td width="30%" class="tabledata">H8B-C8-H8C</td>
    1400. 

  1400. <td width="20%" class="tabledata">109.5</td>
    1401. 

  1401. </tr>
    1402. 

  1402. 

  1403. <tr>
    1404. 

  1404. <td width="30%" class="tabledata">C13-Zn-N2</td>
    1405. 

  1405. <td width="20%" class="tabledata">114.09 (17)</td>
    1406. 

  1406. <td width="30%" class="tabledata">N1-C9-C10</td>
    1407. 

  1407. <td width="20%" class="tabledata">109.1 (4)</td>
    1408. 

  1408. </tr>
    1409. 

  1409. 

  1410. <tr>
    1411. 

  1411. <td width="30%" class="tabledata">O1<sup>i</sup>-Zn-N2</td>
    1412. 

  1412. <td width="20%" class="tabledata">89.20 (13)</td>
    1413. 

  1413. <td width="30%" class="tabledata">N1-C9-H9A</td>
    1414. 

  1414. <td width="20%" class="tabledata">109.9</td>
    1415. 

  1415. </tr>
    1416. 

  1416. 

  1417. <tr>
    1418. 

  1418. <td width="30%" class="tabledata">O1-Zn-N2</td>
    1419. 

  1419. <td width="20%" class="tabledata">131.93 (14)</td>
    1420. 

  1420. <td width="30%" class="tabledata">C10-C9-H9A</td>
    1421. 

  1421. <td width="20%" class="tabledata">109.9</td>
    1422. 

  1422. </tr>
    1423. 

  1423. 

  1424. <tr>
    1425. 

  1425. <td width="30%" class="tabledata">N1-Zn-N2</td>
    1426. 

  1426. <td width="20%" class="tabledata">78.48 (14)</td>
    1427. 

  1427. <td width="30%" class="tabledata">N1-C9-H9B</td>
    1428. 

  1428. <td width="20%" class="tabledata">109.9</td>
    1429. 

  1429. </tr>
    1430. 

  1430. 

  1431. <tr>
    1432. 

  1432. <td width="30%" class="tabledata">C1-O1-Zn<sup>i</sup></td>
    1433. 

  1433. <td width="20%" class="tabledata">136.0 (3)</td>
    1434. 

  1434. <td width="30%" class="tabledata">C10-C9-H9B</td>
    1435. 

  1435. <td width="20%" class="tabledata">109.9</td>
    1436. 

  1436. </tr>
    1437. 

  1437. 

  1438. <tr>
    1439. 

  1439. <td width="30%" class="tabledata">C1-O1-Zn</td>
    1440. 

  1440. <td width="20%" class="tabledata">112.2 (2)</td>
    1441. 

  1441. <td width="30%" class="tabledata">H9A-C9-H9B</td>
    1442. 

  1442. <td width="20%" class="tabledata">108.3</td>
    1443. 

  1443. </tr>
    1444. 

  1444. 

  1445. <tr>
    1446. 

  1446. <td width="30%" class="tabledata">Zn<sup>i</sup>-O1-Zn</td>
    1447. 

  1447. <td width="20%" class="tabledata">105.00 (13)</td>
    1448. 

  1448. <td width="30%" class="tabledata">N2-C10-C9</td>
    1449. 

  1449. <td width="20%" class="tabledata">112.4 (4)</td>
    1450. 

  1450. </tr>
    1451. 

  1451. 

  1452. <tr>
    1453. 

  1453. <td width="30%" class="tabledata">C7-N1-C9</td>
    1454. 

  1454. <td width="20%" class="tabledata">121.2 (4)</td>
    1455. 

  1455. <td width="30%" class="tabledata">N2-C10-H10A</td>
    1456. 

  1456. <td width="20%" class="tabledata">109.1</td>
    1457. 

  1457. </tr>
    1458. 

  1458. 

  1459. <tr>
    1460. 

  1460. <td width="30%" class="tabledata">C7-N1-Zn</td>
    1461. 

  1461. <td width="20%" class="tabledata">125.7 (3)</td>
    1462. 

  1462. <td width="30%" class="tabledata">C9-C10-H10A</td>
    1463. 

  1463. <td width="20%" class="tabledata">109.1</td>
    1464. 

  1464. </tr>
    1465. 

  1465. 

  1466. <tr>
    1467. 

  1467. <td width="30%" class="tabledata">C9-N1-Zn</td>
    1468. 

  1468. <td width="20%" class="tabledata">113.1 (3)</td>
    1469. 

  1469. <td width="30%" class="tabledata">N2-C10-H10B</td>
    1470. 

  1470. <td width="20%" class="tabledata">109.1</td>
    1471. 

  1471. </tr>
    1472. 

  1472. 

  1473. <tr>
    1474. 

  1474. <td width="30%" class="tabledata">C10-N2-C12</td>
    1475. 

  1475. <td width="20%" class="tabledata">111.1 (4)</td>
    1476. 

  1476. <td width="30%" class="tabledata">C9-C10-H10B</td>
    1477. 

  1477. <td width="20%" class="tabledata">109.1</td>
    1478. 

  1478. </tr>
    1479. 

  1479. 

  1480. <tr>
    1481. 

  1481. <td width="30%" class="tabledata">C10-N2-C11</td>
    1482. 

  1482. <td width="20%" class="tabledata">110.7 (5)</td>
    1483. 

  1483. <td width="30%" class="tabledata">H10A-C10-H10B</td>
    1484. 

  1484. <td width="20%" class="tabledata">107.8</td>
    1485. 

  1485. </tr>
    1486. 

  1486. 

  1487. <tr>
    1488. 

  1488. <td width="30%" class="tabledata">C12-N2-C11</td>
    1489. 

  1489. <td width="20%" class="tabledata">107.3 (5)</td>
    1490. 

  1490. <td width="30%" class="tabledata">N2-C11-H11A</td>
    1491. 

  1491. <td width="20%" class="tabledata">109.5</td>
    1492. 

  1492. </tr>
    1493. 

  1493. 

  1494. <tr>
    1495. 

  1495. <td width="30%" class="tabledata">C10-N2-Zn</td>
    1496. 

  1496. <td width="20%" class="tabledata">103.4 (3)</td>
    1497. 

  1497. <td width="30%" class="tabledata">N2-C11-H11B</td>
    1498. 

  1498. <td width="20%" class="tabledata">109.5</td>
    1499. 

  1499. </tr>
    1500. 

  1500. 

  1501. <tr>
    1502. 

  1502. <td width="30%" class="tabledata">C12-N2-Zn</td>
    1503. 

  1503. <td width="20%" class="tabledata">114.4 (3)</td>
    1504. 

  1504. <td width="30%" class="tabledata">H11A-C11-H11B</td>
    1505. 

  1505. <td width="20%" class="tabledata">109.5</td>
    1506. 

  1506. </tr>
    1507. 

  1507. 

  1508. <tr>
    1509. 

  1509. <td width="30%" class="tabledata">C11-N2-Zn</td>
    1510. 

  1510. <td width="20%" class="tabledata">110.0 (3)</td>
    1511. 

  1511. <td width="30%" class="tabledata">N2-C11-H11C</td>
    1512. 

  1512. <td width="20%" class="tabledata">109.5</td>
    1513. 

  1513. </tr>
    1514. 

  1514. 

  1515. <tr>
    1516. 

  1516. <td width="30%" class="tabledata">O1-C1-C6</td>
    1517. 

  1517. <td width="20%" class="tabledata">121.5 (4)</td>
    1518. 

  1518. <td width="30%" class="tabledata">H11A-C11-H11C</td>
    1519. 

  1519. <td width="20%" class="tabledata">109.5</td>
    1520. 

  1520. </tr>
    1521. 

  1521. 

  1522. <tr>
    1523. 

  1523. <td width="30%" class="tabledata">O1-C1-C2</td>
    1524. 

  1524. <td width="20%" class="tabledata">120.4 (4)</td>
    1525. 

  1525. <td width="30%" class="tabledata">H11B-C11-H11C</td>
    1526. 

  1526. <td width="20%" class="tabledata">109.5</td>
    1527. 

  1527. </tr>
    1528. 

  1528. 

  1529. <tr>
    1530. 

  1530. <td width="30%" class="tabledata">C6-C1-C2</td>
    1531. 

  1531. <td width="20%" class="tabledata">118.0 (4)</td>
    1532. 

  1532. <td width="30%" class="tabledata">N2-C12-H12A</td>
    1533. 

  1533. <td width="20%" class="tabledata">109.5</td>
    1534. 

  1534. </tr>
    1535. 

  1535. 

  1536. <tr>
    1537. 

  1537. <td width="30%" class="tabledata">C3-C2-C1</td>
    1538. 

  1538. <td width="20%" class="tabledata">119.1 (4)</td>
    1539. 

  1539. <td width="30%" class="tabledata">N2-C12-H12B</td>
    1540. 

  1540. <td width="20%" class="tabledata">109.5</td>
    1541. 

  1541. </tr>
    1542. 

  1542. 

  1543. <tr>
    1544. 

  1544. <td width="30%" class="tabledata">C3-C2-C7</td>
    1545. 

  1545. <td width="20%" class="tabledata">119.6 (4)</td>
    1546. 

  1546. <td width="30%" class="tabledata">H12A-C12-H12B</td>
    1547. 

  1547. <td width="20%" class="tabledata">109.5</td>
    1548. 

  1548. </tr>
    1549. 

  1549. 

  1550. <tr>
    1551. 

  1551. <td width="30%" class="tabledata">C1-C2-C7</td>
    1552. 

  1552. <td width="20%" class="tabledata">121.4 (4)</td>
    1553. 

  1553. <td width="30%" class="tabledata">N2-C12-H12C</td>
    1554. 

  1554. <td width="20%" class="tabledata">109.5</td>
    1555. 

  1555. </tr>
    1556. 

  1556. 

  1557. <tr>
    1558. 

  1558. <td width="30%" class="tabledata">C4-C3-C2</td>
    1559. 

  1559. <td width="20%" class="tabledata">120.8 (4)</td>
    1560. 

  1560. <td width="30%" class="tabledata">H12A-C12-H12C</td>
    1561. 

  1561. <td width="20%" class="tabledata">109.5</td>
    1562. 

  1562. </tr>
    1563. 

  1563. 

  1564. <tr>
    1565. 

  1565. <td width="30%" class="tabledata">C4-C3-H3A</td>
    1566. 

  1566. <td width="20%" class="tabledata">119.6</td>
    1567. 

  1567. <td width="30%" class="tabledata">H12B-C12-H12C</td>
    1568. 

  1568. <td width="20%" class="tabledata">109.5</td>
    1569. 

  1569. </tr>
    1570. 

  1570. 

  1571. <tr>
    1572. 

  1572. <td width="30%" class="tabledata">C2-C3-H3A</td>
    1573. 

  1573. <td width="20%" class="tabledata">119.6</td>
    1574. 

  1574. <td width="30%" class="tabledata">C14-C13-Zn</td>
    1575. 

  1575. <td width="20%" class="tabledata">115.4 (3)</td>
    1576. 

  1576. </tr>
    1577. 

  1577. 

  1578. <tr>
    1579. 

  1579. <td width="30%" class="tabledata">C3-C4-C5</td>
    1580. 

  1580. <td width="20%" class="tabledata">120.4 (4)</td>
    1581. 

  1581. <td width="30%" class="tabledata">C14-C13-H13A</td>
    1582. 

  1582. <td width="20%" class="tabledata">108.4</td>
    1583. 

  1583. </tr>
    1584. 

  1584. 

  1585. <tr>
    1586. 

  1586. <td width="30%" class="tabledata">C3-C4-Br</td>
    1587. 

  1587. <td width="20%" class="tabledata">119.4 (4)</td>
    1588. 

  1588. <td width="30%" class="tabledata">Zn-C13-H13A</td>
    1589. 

  1589. <td width="20%" class="tabledata">108.4</td>
    1590. 

  1590. </tr>
    1591. 

  1591. 

  1592. <tr>
    1593. 

  1593. <td width="30%" class="tabledata">C5-C4-Br</td>
    1594. 

  1594. <td width="20%" class="tabledata">120.2 (4)</td>
    1595. 

  1595. <td width="30%" class="tabledata">C14-C13-H13B</td>
    1596. 

  1596. <td width="20%" class="tabledata">108.4</td>
    1597. 

  1597. </tr>
    1598. 

  1598. 

  1599. <tr>
    1600. 

  1600. <td width="30%" class="tabledata">C4-C5-C6</td>
    1601. 

  1601. <td width="20%" class="tabledata">119.3 (5)</td>
    1602. 

  1602. <td width="30%" class="tabledata">Zn-C13-H13B</td>
    1603. 

  1603. <td width="20%" class="tabledata">108.4</td>
    1604. 

  1604. </tr>
    1605. 

  1605. 

  1606. <tr>
    1607. 

  1607. <td width="30%" class="tabledata">C4-C5-H5A</td>
    1608. 

  1608. <td width="20%" class="tabledata">120.3</td>
    1609. 

  1609. <td width="30%" class="tabledata">H13A-C13-H13B</td>
    1610. 

  1610. <td width="20%" class="tabledata">107.5</td>
    1611. 

  1611. </tr>
    1612. 

  1612. 

  1613. <tr>
    1614. 

  1614. <td width="30%" class="tabledata">C6-C5-H5A</td>
    1615. 

  1615. <td width="20%" class="tabledata">120.3</td>
    1616. 

  1616. <td width="30%" class="tabledata">C13-C14-H14A</td>
    1617. 

  1617. <td width="20%" class="tabledata">109.5</td>
    1618. 

  1618. </tr>
    1619. 

  1619. 

  1620. <tr>
    1621. 

  1621. <td width="30%" class="tabledata">C1-C6-C5</td>
    1622. 

  1622. <td width="20%" class="tabledata">122.3 (4)</td>
    1623. 

  1623. <td width="30%" class="tabledata">C13-C14-H14B</td>
    1624. 

  1624. <td width="20%" class="tabledata">109.5</td>
    1625. 

  1625. </tr>
    1626. 

  1626. 

  1627. <tr>
    1628. 

  1628. <td width="30%" class="tabledata">C1-C6-H6A</td>
    1629. 

  1629. <td width="20%" class="tabledata">118.8</td>
    1630. 

  1630. <td width="30%" class="tabledata">H14A-C14-H14B</td>
    1631. 

  1631. <td width="20%" class="tabledata">109.5</td>
    1632. 

  1632. </tr>
    1633. 

  1633. 

  1634. <tr>
    1635. 

  1635. <td width="30%" class="tabledata">C5-C6-H6A</td>
    1636. 

  1636. <td width="20%" class="tabledata">118.8</td>
    1637. 

  1637. <td width="30%" class="tabledata">C13-C14-H14C</td>
    1638. 

  1638. <td width="20%" class="tabledata">109.5</td>
    1639. 

  1639. </tr>
    1640. 

  1640. 

  1641. <tr>
    1642. 

  1642. <td width="30%" class="tabledata">N1-C7-C2</td>
    1643. 

  1643. <td width="20%" class="tabledata">118.9 (4)</td>
    1644. 

  1644. <td width="30%" class="tabledata">H14A-C14-H14C</td>
    1645. 

  1645. <td width="20%" class="tabledata">109.5</td>
    1646. 

  1646. </tr>
    1647. 

  1647. 

  1648. <tr>
    1649. 

  1649. <td width="30%" class="tabledata">N1-C7-C8</td>
    1650. 

  1650. <td width="20%" class="tabledata">123.3 (4)</td>
    1651. 

  1651. <td width="30%" class="tabledata">H14B-C14-H14C</td>
    1652. 

  1652. <td width="20%" class="tabledata">109.5</td>
    1653. 

  1653. </tr>
    1654. 

  1654. 

  1655. <tr>
    1656. 

  1656. <td width="30%" class="tabledata">C2-C7-C8</td>
    1657. 

  1657. <td width="20%" class="tabledata">117.8 (4)</td>
    1658. 

  1658. <td width="30%" class="tabledata"/>
    1659. 

  1659. <td width="20%" class="tabledata"/>
    1660. 

  1660. </tr>
    1661. 

  1661. </table>
    1662. 

  1662. 

  1663. <table style="table-layout:fixed" width="100%" class="noborder">
    1664. 

  1664. <tr>
    1665. 

  1665. <td class="tabledata">Symmetry codes: (i) ?<i>x</i>+2,
    1666. 

  1666. <i>y</i>, ?<i>z</i>+3/2.</td>
    1667. 

  1667. </tr>
    1668. 

  1668. </table>
    1669. 

  1669. </div>
    1670. 

  1670. 

  1671. <!-- endtablewrapgeomlongdiv --><!-- endcoord --><!-- endadp -->
    1672. 

  1672. <div class="tablewrapgeomshort"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
    1673. 

  1673. Selected geometric parameters (Å, °)</span>
    1674. 

  1674. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><!-- startgeom -->
    1675. 

  1675. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1676. 

  1676. <tr>
    1677. 

  1677. <td width="30%" class="tabledata">Zn-C13</td>
    1678. 

  1678. <td width="20%" class="tabledata">2.022 (4)</td>
    1679. 

  1679. <td width="30%" class="tabledata">Zn-N1</td>
    1680. 

  1680. <td width="20%" class="tabledata">2.180 (4)</td>
    1681. 

  1681. </tr>
    1682. 

  1682. 

  1683. <tr>
    1684. 

  1684. <td width="30%" class="tabledata">Zn-O1<sup>i</sup></td>
    1685. 

  1685. <td width="20%" class="tabledata">2.060 (3)</td>
    1686. 

  1686. <td width="30%" class="tabledata">Zn-N2</td>
    1687. 

  1687. <td width="20%" class="tabledata">2.236 (4)</td>
    1688. 

  1688. </tr>
    1689. 

  1689. 

  1690. <tr>
    1691. 

  1691. <td width="30%" class="tabledata">Zn-O1</td>
    1692. 

  1692. <td width="20%" class="tabledata">2.142 (3)</td>
    1693. 

  1693. <td width="30%" class="tabledata"/>
    1694. 

  1694. <td width="20%" class="tabledata"/>
    1695. 

  1695. </tr>
    1696. 

  1696. 

  1697. <tr>
    1698. 

  1698. <td width="25%" class="tabledata"/>
    1699. 

  1699. <td width="25%" class="tabledata"/>
    1700. 

  1700. <td width="25%" class="tabledata"/>
    1701. 

  1701. <td width="25%" class="tabledata"/>
    1702. 

  1702. </tr>
    1703. 

  1703. 

  1704. <tr>
    1705. 

  1705. <td width="30%" class="tabledata">C13-Zn-O1<sup>i</sup></td>
    1706. 

  1706. <td width="20%" class="tabledata">119.14 (15)</td>
    1707. 

  1707. <td width="30%" class="tabledata">O1-Zn-N1</td>
    1708. 

  1708. <td width="20%" class="tabledata">78.18 (13)</td>
    1709. 

  1709. </tr>
    1710. 

  1710. 

  1711. <tr>
    1712. 

  1712. <td width="30%" class="tabledata">C13-Zn-O1</td>
    1713. 

  1713. <td width="20%" class="tabledata">113.25 (15)</td>
    1714. 

  1714. <td width="30%" class="tabledata">C13-Zn-N2</td>
    1715. 

  1715. <td width="20%" class="tabledata">114.09 (17)</td>
    1716. 

  1716. </tr>
    1717. 

  1717. 

  1718. <tr>
    1719. 

  1719. <td width="30%" class="tabledata">O1<sup>i</sup>-Zn-O1</td>
    1720. 

  1720. <td width="20%" class="tabledata">74.93 (13)</td>
    1721. 

  1721. <td width="30%" class="tabledata">O1<sup>i</sup>-Zn-N2</td>
    1722. 

  1722. <td width="20%" class="tabledata">89.20 (13)</td>
    1723. 

  1723. </tr>
    1724. 

  1724. 

  1725. <tr>
    1726. 

  1726. <td width="30%" class="tabledata">C13-Zn-N1</td>
    1727. 

  1727. <td width="20%" class="tabledata">110.12 (16)</td>
    1728. 

  1728. <td width="30%" class="tabledata">O1-Zn-N2</td>
    1729. 

  1729. <td width="20%" class="tabledata">131.93 (14)</td>
    1730. 

  1730. </tr>
    1731. 

  1731. 

  1732. <tr>
    1733. 

  1733. <td width="30%" class="tabledata">O1<sup>i</sup>-Zn-N1</td>
    1734. 

  1734. <td width="20%" class="tabledata">129.91 (12)</td>
    1735. 

  1735. <td width="30%" class="tabledata">N1-Zn-N2</td>
    1736. 

  1736. <td width="20%" class="tabledata">78.48 (14)</td>
    1737. 

  1737. </tr>
    1738. 

  1738. </table>
    1739. 

  1739. 

  1740. <table style="table-layout:fixed" width="100%" class="noborder">
    1741. 

  1741. <tr>
    1742. 

  1742. <td class="tabledata">Symmetry codes: (i) ?<i>x</i>+2,
    1743. 

  1743. <i>y</i>, ?<i>z</i>+3/2.</td>
    1744. 

  1744. </tr>
    1745. 

  1745. </table>
    1746. 

  1746. </div>
    1747. 

  1747. 

  1748. <!-- endtablewrapgeomshortdiv -->
    1749. 

  1749. </div>
    1750. 

  1750. 

  1751. <!-- enddatablockdiv --><a id="extratables" name="extratables"/>
    1752. 

  1752. 

  1753. 

  1754. <div class="acknowledgements"><a id="acknowledgements" name="acknowledgements"/> 
    1755. 

  1755. 

  1756. <div class="heading2">Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    1757. 

  1757. </div>
    1758. 

  1758. 

  1759. <!-- endheading2div -->
    1760. 

  1760. <p>Financial support from the National Science Council of the
    1761. 

  1761. Republic of China is gratefully appreciated.</p>
    1762. 

  1762. </div>
    1763. 

  1763. 

  1764. <!-- endacknowledgementsdiv -->
    1765. 

  1765. <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./at2521bdy.html#References">references</a></div>
    1766. 

  1766. 

  1767. <!-- endreferencesdiv -->
    1768. 

  1768. <div class="publreferences"><a id="publreferences" name="publreferences"/> 
    1769. 

  1769. 

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