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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="tabl…
    1484.