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  38. <h1 class="suptitle">supplementary materials</h1>
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  40. <br/>
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  41. <div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./at2629.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2629sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2629sup1&amp;Qmime=cif">
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  42. <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./at2629Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./at2629sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./at2629checkcif.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=fluorobenzylidene%20or%20ethane%20or%20diamine&amp;from=at2629">
    43. 

  43. <img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0"/></a> <a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0"/></a></div>
    44. 

  44. 

  45. <div class="bibline">
    46. 

  46. <p><i>Acta Cryst.</i> (2008). E<b>64</b>,
    47. 

  47. o1941-o1942    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808029000">doi:10.1107/S1600536808029000</a>
    48. 

  48. ]</p>
    49. 

  49. </div>
    50. 

  50. 

  51. <h3><span class="it"><i>N</i></span>,<span class="it"><i>N</i></span>'-Bis(4-bromo-2-fluorobenzylidene)ethane-1,2-diamine</h3>
    52. 

    53. 

  53. <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Fun,%20H.-K.">
    54. 

  54. H.-K. Fun</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kia,%20R.">
    55. 

  55. R. Kia</a></h3>
    56. 

  56. 

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

  58. 

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

  60. </div>
    61. 

  61. 

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

  63. <p>The molecule of the title Schiff base compound, C<span class="inf"><sub>16</sub></span>H<span class="inf"><sub>12</sub></span>Br<span class="inf"><sub>2</sub></span>F<span class="inf"><sub>2</sub></span>N<span class="inf"><sub>2</sub></span>, lies across a crystallographic
    64. 

  64. inversion centre and adopts an <span class="it"><i>E</i></span>
    65. 

  65. configuration with respect to the azomethine C=N bonds. The imino
    66. 

  66. groups are coplanar with the aromatic rings. Within the molecule,
    67. 

  67. the planar units are parallel, but extend in opposite directions
    68. 

  68. from the dimethylene bridge. An interesting feature of the crystal
    69. 

  69. structure is the short intermolecular Br<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>F interactions
    70. 

  70. [3.2347 (16) Å, which is shorter than the sum of the
    71. 

  71. van der Waals radii of these atoms]. These interactions link
    72. 

  72. neighbouring molecules along the <span class="it"><i>c</i></span>
    73. 

  73. axis. The crystal structure is further stabilized by intermolecular
    74. 

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

  75. </div>
    76. 

  76. 

  77. <!-- endabstractdiv -->
    78. 

  78. <div class="contentslist">
    79. 

  79. <ul>
    80. 

  80. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    81. 

  81. 

  82. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    83. 

  83. 

  84. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    85. 

  85. 

  86. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    87. 

  87. 

  88. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    89. 

  89. 

  90. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    91. 

  91. 

  92. <li><a title="(I)" href="#chemicalname1">N,N'-Bis(4-bromo-2-fluorobenzylidene)ethane-1,2-diamine</a>
    93. 

    94. 

  94. 

  95. <ul>
    96. 

  96. <li><a title="Crystal data" href="#crystaldata1">Crystal
    97. 

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

  98. 

  99. <li><a title="Data collection" href="#datacollection1">Data
    100. 

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

  101. 

  102. <li><a title="Refinement data" href="#refinementdata1">Refinement
    103. 

  103. data</a></li>
    104. 

  104. 

  105. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    106. 

  106. 

  107. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
    108. 

  108. coordinates</a></li>
    109. 

  109. 

  110. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    111. 

  111. 

  112. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    113. 

  113. 

  114. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    115. 

  115. 

  116. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    117. 

  117. </ul>
    118. 

  118. </li>
    119. 

  119. 

  120. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    121. 

  121. 

  122. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    123. 

  123. </ul>
    124. 

  124. </div>
    125. 

  125. 

  126. <!-- endcontentslistdiv -->
    127. 

  127. <div class="comment"><a id="comment" name="comment"/> 
    128. 

  128. 

  129. <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    130. 

  130. </div>
    131. 

  131. 

  132. <!-- endheading2div -->
    133. 

  133. <p>Schiff bases are one of most prevalent mixed-donor ligands in
    134. 

  134. the field of coordination chemistry. There has been growing
    135. 

  135. interest in Schiff base ligands, mainly because of their wide
    136. 

  136. application in the field of biochemistry, synthesis, and catalysis
    137. 

  137. (Pal <i>et al.</i>, 2005; Hou <i>et al.</i>, 2001; Ren <i>et
    138. 

  138. al.</i>, 2002). Many Schiff base complexes have been structurally
    139. 

  139. characterized, but only a relatively small number of free Schiff
    140. 

  140. bases have been characterized (Calligaris &amp; Randaccio, 1987).
    141. 

  141. As an extension of our work (Fun &amp; Kia 2008<i>a,b,c</i>; Fun
    142. 

  142. <i>et al.</i>, 2008) on the structural characterization of Schiff
    143. 

  143. base ligands, and the halogen-halogen interactions in the
    144. 

  144. halogen-subtituated Schiff bases, the title compound (I), is
    145. 

  145. reported here.</p>
    146. 

  146. 

  147. <p>The molecule of the title compound, (I), (Fig. 1), lies across a
    148. 

  148. crystallographic inversion centre and adopts an <i>E</i>
    149. 

  149. configuration with respect to the azomethine C<span style="font-family:Times">?</span>N bond. The bond lengths
    150. 

  150. (Allen <i>et al.</i>, 1987) and angles are within normal ranges and
    151. 

  151. are comparable with the related structures (Fun &amp; Kia
    152. 

  152. 2008<i>a,b,c</i>; Fun <i>et al.</i>, 2008). The two planar units
    153. 

  153. are parallel but extend in opposite directions from the dimethylene
    154. 

  154. bridge. The interesting feature of the crystal structure is the
    155. 

  155. short intermolecular Br···F interactions [symmetry
    156. 

  156. code: 1 - <i>x</i>, -1/2 + <i>y</i>, 1/2 - <i>z</i>] with the
    157. 

  157. distance of 3.2347 (16) Å, which is shorter than the sum
    158. 

  158. of the van der Waals radii of these atoms. The directionality of
    159. 

  159. these interactions, C-<i>X</i>···<i>X</i>-C
    160. 

  160. (<i>X</i> = halogens), has been attributed to anisotropic van der
    161. 

  161. Waals radii for terminally bound halogens or ascribed to
    162. 

  162. donor-acceptor interactions involving a lone pair donor orbital on
    163. 

  163. one halogen and a C-<i>X</i> <span style="font-family:Times">?</span><sup>*</sup> acceptor
    164. 

  164. orbital on the other (Ramasubbu <i>et al.</i>, 1986; Brammer <i>et
    165. 

  165. al.</i>, 2003). These interactions link neighbouring molecules
    166. 

  166. along the <i>c</i>-axis (Fig. 2). The crystal structure is further
    167. 

  167. stabilized by intermolecular C-H···N hydrogen bonds
    168. 

  168. (Table 1).</p>
    169. 

  169. </div>
    170. 

  170. 

  171. <!-- endcommentdiv -->
    172. 

  172. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
    173. 

  173. 

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

  175. </div>
    176. 

  176. 

  177. <!-- endheading2div -->
    178. 

  178. <p>For bond-length data, see: Allen <i>et al.</i> (1987). For
    179. 

  179. halogen-halogen interactions, see: Ramasubbu <i>et al.</i> (1986);
    180. 

  180. Brammer <i>et al.</i> (2003). For related structures, see, for
    181. 

  181. example: Fun &amp; Kia (2008<i>a</i>,<i>b</i>,<i>c</i>): Fun <i>et
    182. 

  182. al.</i> (2008). For Schiff base complexes and their applications,
    183. 

  183. see, for example: Pal <i>et al.</i> (2005); Calligaris &amp;
    184. 

  184. Randaccio, (1987); Hou <i>et al.</i> (2001); Ren <i>et al.</i>
    185. 

  185. (2002).</p>
    186. 

  186. </div>
    187. 

  187. 

  188. <!-- endrelatedliteraturediv -->
    189. 

  189. <div class="experimental"><a id="experimental" name="experimental"/> 
    190. 

  190. 

  191. <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    192. 

  192. </div>
    193. 

  193. 

  194. <!-- endheading2div -->
    195. 

  195. <p>The synthetic method has been described earlier (Fun &amp; Kia
    196. 

  196. 2008<i>a</i>). Single crystals suitable for <i>X</i>-ray
    197. 

  197. diffraction were obtained by evaporation of an ethanol solution at
    198. 

  198. room temperature.</p>
    199. 

  199. </div>
    200. 

  200. 

  201. <!-- endexperimentaldiv -->
    202. 

  202. <div class="refinement"><a id="refinement" name="refinement"/> 
    203. 

  203. 

  204. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    205. 

  205. </div>
    206. 

  206. 

  207. <!-- endheading2div -->
    208. 

  208. <p>All of the hydrogen atoms were positioned geometrically with C-H
    209. 

  209. = 0.93 or 0.97 Å and refined in riding model with
    210. 

  210. <i>U</i><sub>iso</sub> (H) = 1.2 <i>U</i><sub>eq</sub> (C). The
    211. 

  211. highest peak is located 1.73 Å from Br1 and the deepest hole
    212. 

  212. is located 0.7 Å from Br1.</p>
    213. 

  213. </div>
    214. 

  214. 

  215. <!-- endrefinementdiv -->
    216. 

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

  217. 

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

  219. </div>
    220. 

  220. 

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

  222. <p>Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2
    223. 

  223. (Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s)
    224. 

  224. used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used
    225. 

  225. to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics:
    226. 

  226. SHELXTL (Sheldrick, 2008); software used to prepare material for
    227. 

  227. publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003).</p>
    228. 

  228. </div>
    229. 

  229. 

  230. <!-- endcomputingdetailsdiv -->
    231. 

  231. <div class="schemes"><a href="./at2629scheme1.gif"/></div>
    232. 

  232. 

  233. <!-- endschemesdiv -->
    234. 

  234. <div class="figures"><a id="figures" name="figures"/> 
    235. 

  235. 

  236. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    237. 

  237. </div>
    238. 

  238. 

  239. <!-- endheading2div -->
    240. 

  240. <table style="table-layout:fixed" width="100%" class="nodecs">
    241. 

  241. <colgroup span="2">
    242. 

  242. <col width="110"/>
    243. 

  243. <col/></colgroup>
    244. 

  244. 

  245. <tr>
    246. 

  246. <td class="nodecs" align="center" width="110"><a href="./at2629fig1.html"><img width="100" src="./at2629fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    247. 

  247. <td class="nodecs" valign="middle">Fig. 1. The molecular structure
    248. 

  248. of (I) with atom labels and 50% probability ellipsoids for non-H
    249. 

  249. atoms [symmetry code for A: -<i>x</i>, -<i>y</i>, -<i>z</i>. </td>
    250. 

  250. </tr>
    251. 

  251. 

  252. <tr>
    253. 

  253. <td class="nodecs" align="center" width="110"><a href="./at2629fig2.html"><img width="100" src="./at2629fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
    254. 

  254. <td class="nodecs" valign="middle">Fig. 2. The crystal packing of
    255. 

  255. (I), viewed down the <i>a</i>-axis, shows linking of molecules by
    256. 

  256. Br···F contacts along the <i>c</i>-axis and the
    257. 

  257. stacking of these molecules down the <i>a</i>-axis. Intermolecular
    258. 

  258. interactions are shown as dashed lines. </td>
    259. 

  259. </tr>
    260. 

  260. </table>
    261. 

  261. </div>
    262. 

  262. 

  263. <!-- endfiguresdiv -->
    264. 

  264. <div class="datablock1">
    265. 

  265. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>N,N'-Bis(4-bromo-2-fluorobenzylidene)ethane-1,2-diamine
    266. 

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

  267. <!-- endtoplinkspan -->
    268. 

  268. </div>
    269. 

  269. 

  270. <!-- endheading2div -->
    271. 

  271. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    272. 

  272. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    273. 

  273. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    274. 

  274. <colgroup span="2">
    275. 

  275. <col width="50%"/>
    276. 

  276. <col width="50%"/></colgroup>
    277. 

  277. 

  278. <tr>
    279. 

  279. <td width="50%" class="tabledata">
    280. 

  280. C<sub>16</sub>H<sub>12</sub>Br<sub>2</sub>F<sub>2</sub>N<sub>2</sub></td>
    281. 

  281. <td width="50%" class="tabledata"><i>F</i>(000) = 420</td>
    282. 

  282. </tr>
    283. 

  283. 

  284. <tr>
    285. 

  285. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    286. 

  286. 430.10</td>
    287. 

  287. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.868 Mg
    288. 

  288. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    289. 

  289. </tr>
    290. 

  290. 

  291. <tr>
    292. 

  292. <td width="50%" class="tabledata">Monoclinic,
    293. 

  293. <i>P</i>2<sub>1</sub>/<i>c</i></td>
    294. 

  294. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation, <span style="font-family:Times">?</span> = 0.71073 Å</td>
    295. 

  295. </tr>
    296. 

  296. 

  297. <tr>
    298. 

  298. <td width="50%" class="tabledata">Hall symbol: -P 2ybc</td>
    299. 

  299. <td width="50%" class="tabledata">Cell parameters from 5643
    300. 

  300. reflections</td>
    301. 

  301. </tr>
    302. 

  302. 

  303. <tr>
    304. 

  304. <td width="50%" class="tabledata"><i>a</i> = 4.1981 (1) Å</td>
    305. 

  305. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 3.2-30.0°</td>
    306. 

  306. </tr>
    307. 

  307. 

  308. <tr>
    309. 

  309. <td width="50%" class="tabledata"><i>b</i> = 14.6190 (3)
    310. 

  310. Å</td>
    311. 

  311. <td width="50%" class="tabledata">µ = 5.32 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    312. 

  312. </tr>
    313. 

  313. 

  314. <tr>
    315. 

  315. <td width="50%" class="tabledata"><i>c</i> = 12.8861 (3)
    316. 

  316. Å</td>
    317. 

  317. <td width="50%" class="tabledata"><i>T</i> = 100 K</td>
    318. 

  318. </tr>
    319. 

  319. 

  320. <tr>
    321. 

  321. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 104.751 (2)°</td>
    322. 

  322. <td width="50%" class="tabledata">Needle, colourless</td>
    323. 

  323. </tr>
    324. 

  324. 

  325. <tr>
    326. 

  326. <td width="50%" class="tabledata"><i>V</i> = 764.78 (3)
    327. 

  327. Å<sup>3</sup></td>
    328. 

  328. <td width="50%" class="tabledata">0.51 × 0.07 × 0.05
    329. 

  329. mm</td>
    330. 

  330. </tr>
    331. 

  331. 

  332. <tr>
    333. 

  333. <td width="50%" class="tabledata"><i>Z</i> = 2</td>
    334. 

  334. <td width="50%" class="tabledata"/>
    335. 

  335. </tr>
    336. 

  336. </table>
    337. 

  337. 

  338. <!-- endtabledatatable -->
    339. 

  339. </div>
    340. 

  340. 

  341. <!-- endtablewrapcrystaldatalongdiv -->
    342. 

  342. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    343. 

  343. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    344. 

  344. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    345. 

  345. <colgroup span="2">
    346. 

  346. <col width="50%"/>
    347. 

  347. <col width="50%"/></colgroup>
    348. 

  348. 

  349. <tr>
    350. 

  350. <td width="50%" class="tabledata">Bruker SMART APEXII CCD
    351. 

  351. area-detector<br/>
    352. 

  352. diffractometer</td>
    353. 

  353. <td width="50%" class="tabledata">2631 independent reflections</td>
    354. 

  354. </tr>
    355. 

  355. 

  356. <tr>
    357. 

  357. <td width="50%" class="tabledata">Radiation source: fine-focus
    358. 

  358. sealed tube</td>
    359. 

  359. <td width="50%" class="tabledata">1907 reflections with <i>I</i>
    360. 

  360. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    361. 

  361. </tr>
    362. 

  362. 

  363. <tr>
    364. 

  364. <td width="50%" class="tabledata">graphite</td>
    365. 

  365. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    366. 

  366. 0.050</td>
    367. 

  367. </tr>
    368. 

  368. 

  369. <tr>
    370. 

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

  371. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> = 32.0°,
    372. 

  372. <span style="font-family:Times">?</span><sub>min</sub> =
    373. 

  373. 2.2°</td>
    374. 

  374. </tr>
    375. 

  375. 

  376. <tr>
    377. 

  377. <td width="50%" class="tabledata">Absorption correction:
    378. 

  378. multi-scan<br/>
    379. 

  379. (SADABS; Bruker, 2005)</td>
    380. 

  380. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>6<span style="font-family:Times">?</span>6</td>
    381. 

  381. </tr>
    382. 

  382. 

  383. <tr>
    384. 

  384. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.172,
    385. 

  385. <i>T</i><sub>max</sub> = 0.770</td>
    386. 

  386. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>21<span style="font-family:Times">?</span>21</td>
    387. 

  387. </tr>
    388. 

  388. 

  389. <tr>
    390. 

  390. <td width="50%" class="tabledata">19361 measured reflections</td>
    391. 

  391. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>19<span style="font-family:Times">?</span>18</td>
    392. 

  392. </tr>
    393. 

  393. </table>
    394. 

  394. 

  395. <!-- endtabledatatable -->
    396. 

  396. </div>
    397. 

  397. 

  398. <!-- endtablewrapdatacollectionlongdiv -->
    399. 

  399. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    400. 

  400. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    401. 

  401. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    402. 

  402. <colgroup span="2">
    403. 

  403. <col width="50%"/>
    404. 

  404. <col width="50%"/></colgroup>
    405. 

  405. 

  406. <tr>
    407. 

  407. <td width="50%" class="tabledata">Refinement on
    408. 

  408. <i>F</i><sup>2</sup></td>
    409. 

  409. <td width="50%" class="tabledata">Primary atom site location:
    410. 

  410. structure-invariant direct methods</td>
    411. 

  411. </tr>
    412. 

  412. 

  413. <tr>
    414. 

  414. <td width="50%" class="tabledata">Least-squares matrix: full</td>
    415. 

  415. <td width="50%" class="tabledata">Secondary atom site location:
    416. 

  416. difference Fourier map</td>
    417. 

  417. </tr>
    418. 

  418. 

  419. <tr>
    420. 

  420. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    421. 

  421. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    422. 

  422. 0.040</td>
    423. 

  423. <td width="50%" class="tabledata">Hydrogen site location: inferred
    424. 

  424. from neighbouring sites</td>
    425. 

  425. </tr>
    426. 

  426. 

  427. <tr>
    428. 

  428. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    429. 

  429. 0.100</td>
    430. 

  430. <td width="50%" class="tabledata">H-atom parameters
    431. 

  431. constrained</td>
    432. 

  432. </tr>
    433. 

  433. 

  434. <tr>
    435. 

  435. <td width="50%" class="tabledata"><i>S</i> = 1.05</td>
    436. 

  436. <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>
    437. 

  437. 2</sup>) + (0.0539<i>P</i>)<sup>2</sup>]<br/>
    438. 

  438. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
    439. 

  439. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
    440. 

  440. </tr>
    441. 

  441. 

  442. <tr>
    443. 

  443. <td width="50%" class="tabledata">2631 reflections</td>
    444. 

  444. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
    445. 

  445. 0.001</td>
    446. 

  446. </tr>
    447. 

  447. 

  448. <tr>
    449. 

  449. <td width="50%" class="tabledata">100 parameters</td>
    450. 

  450. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.40 e
    451. 

  451. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    452. 

  452. </tr>
    453. 

  453. 

  454. <tr>
    455. 

  455. <td width="50%" class="tabledata">0 restraints</td>
    456. 

  456. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.86 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    457. 

  457. </tr>
    458. 

  458. </table>
    459. 

  459. 

  460. <!-- endtabledatatable -->
    461. 

  461. </div>
    462. 

  462. 

  463. <!-- endtablewraprefinementdatalongdiv -->
    464. 

  464. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    465. 

  465. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    466. 

  466. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    467. 

  467. <colgroup span="2">
    468. 

  468. <col width="50%"/>
    469. 

  469. <col width="50%"/></colgroup>
    470. 

  470. 

  471. <tr>
    472. 

  472. <td width="50%" class="tabledata">
    473. 

  473. C<sub>16</sub>H<sub>12</sub>Br<sub>2</sub>F<sub>2</sub>N<sub>2</sub></td>
    474. 

  474. <td width="50%" class="tabledata"><i>V</i> = 764.78 (3)
    475. 

  475. Å<sup>3</sup></td>
    476. 

  476. </tr>
    477. 

  477. 

  478. <tr>
    479. 

  479. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    480. 

  480. 430.10</td>
    481. 

  481. <td width="50%" class="tabledata"><i>Z</i> = 2</td>
    482. 

  482. </tr>
    483. 

  483. 

  484. <tr>
    485. 

  485. <td width="50%" class="tabledata">Monoclinic,
    486. 

  486. <i>P</i>2<sub>1</sub>/<i>c</i></td>
    487. 

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

  488. </tr>
    489. 

  489. 

  490. <tr>
    491. 

  491. <td width="50%" class="tabledata"><i>a</i> = 4.1981 (1) Å</td>
    492. 

  492. <td width="50%" class="tabledata">µ = 5.32 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    493. 

  493. </tr>
    494. 

  494. 

  495. <tr>
    496. 

  496. <td width="50%" class="tabledata"><i>b</i> = 14.6190 (3)
    497. 

  497. Å</td>
    498. 

  498. <td width="50%" class="tabledata"><i>T</i> = 100 K</td>
    499. 

  499. </tr>
    500. 

  500. 

  501. <tr>
    502. 

  502. <td width="50%" class="tabledata"><i>c</i> = 12.8861 (3)
    503. 

  503. Å</td>
    504. 

  504. <td width="50%" class="tabledata">0.51 × 0.07 × 0.05
    505. 

  505. mm</td>
    506. 

  506. </tr>
    507. 

  507. 

  508. <tr>
    509. 

  509. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 104.751 (2)°</td>
    510. 

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

  511. </tr>
    512. 

  512. </table>
    513. 

  513. 

  514. <!-- endtabledatatable -->
    515. 

  515. </div>
    516. 

  516. 

  517. <!-- endtablewrapcrystaldatashortdiv -->
    518. 

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

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

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

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

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

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

  524. 

  525. <tr>
    526. 

  526. <td width="50%" class="tabledata">Bruker SMART APEXII CCD
    527. 

  527. area-detector<br/>
    528. 

  528. diffractometer</td>
    529. 

  529. <td width="50%" class="tabledata">2631 independent reflections</td>
    530. 

  530. </tr>
    531. 

  531. 

  532. <tr>
    533. 

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

  534. multi-scan<br/>
    535. 

  535. (SADABS; Bruker, 2005)</td>
    536. 

  536. <td width="50%" class="tabledata">1907 reflections with <i>I</i>
    537. 

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

  538. </tr>
    539. 

  539. 

  540. <tr>
    541. 

  541. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.172,
    542. 

  542. <i>T</i><sub>max</sub> = 0.770</td>
    543. 

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

  544. 0.050</td>
    545. 

  545. </tr>
    546. 

  546. 

  547. <tr>
    548. 

  548. <td width="50%" class="tabledata">19361 measured reflections</td>
    549. 

  549. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
    550. 

  550. 32.0°</td>
    551. 

  551. </tr>
    552. 

  552. </table>
    553. 

  553. 

  554. <!-- endtabledatatable -->
    555. 

  555. </div>
    556. 

  556. 

  557. <!-- endtablewrapdatacollectionshortdiv -->
    558. 

  558. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    559. 

  559. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    560. 

  560. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    561. 

  561. <colgroup span="2">
    562. 

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

  563. <col width="50%"/></colgroup>
    564. 

  564. 

  565. <tr>
    566. 

  566. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    567. 

  567. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    568. 

  568. 0.040</td>
    569. 

  569. <td width="50%" class="tabledata">H-atom parameters
    570. 

  570. constrained</td>
    571. 

  571. </tr>
    572. 

  572. 

  573. <tr>
    574. 

  574. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    575. 

  575. 0.100</td>
    576. 

  576. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.40 e
    577. 

  577. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    578. 

  578. </tr>
    579. 

  579. 

  580. <tr>
    581. 

  581. <td width="50%" class="tabledata"><i>S</i> = 1.05</td>
    582. 

  582. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.86 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    583. 

  583. </tr>
    584. 

  584. 

  585. <tr>
    586. 

  586. <td width="50%" class="tabledata">2631 reflections</td>
    587. 

  587. <td width="50%" class="tabledata">Absolute structure: ?</td>
    588. 

  588. </tr>
    589. 

  589. 

  590. <tr>
    591. 

  591. <td width="50%" class="tabledata">100 parameters</td>
    592. 

  592. <td width="50%" class="tabledata">Flack parameter: ?</td>
    593. 

  593. </tr>
    594. 

  594. 

  595. <tr>
    596. 

  596. <td width="50%" class="tabledata">0 restraints</td>
    597. 

  597. <td width="50%" class="tabledata">Rogers parameter: ?</td>
    598. 

  598. </tr>
    599. 

  599. </table>
    600. 

  600. 

  601. <!-- endtabledatatable -->
    602. 

  602. </div>
    603. 

  603. 

  604. <!-- endtablewraprefinementdatashortdiv -->
    605. 

  605. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    606. 

  606. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    607. 

  607. <table style="table-layout:fixed" width="100%" class="tabledata">
    608. 

  608. <tr>
    609. 

  609. <td class="tabledata">
    610. 

  610. <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
    611. 

  611. dihedral angle between two l.s. planes) are estimated using the
    612. 

  612. full covariance matrix. The cell e.s.d.'s are taken into
    613. 

  613. account individually in the estimation of e.s.d.'s in
    614. 

  614. distances, angles and torsion angles; correlations between
    615. 

  615. e.s.d.'s in cell parameters are only used when they are defined
    616. 

  616. by crystal symmetry. An approximate (isotropic) treatment of cell
    617. 

  617. e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    618. 

  618. planes.</p>
    619. 

  619. </td>
    620. 

  620. </tr>
    621. 

  621. 

  622. <tr>
    623. 

  623. <td class="tabledata">
    624. 

  624. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
    625. 

  625. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
    626. 

  626. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
    627. 

  627. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
    628. 

  628. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
    629. 

  629. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
    630. 

  630. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
    631. 

  631. not relevant to the choice of reflections for refinement.
    632. 

  632. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
    633. 

  633. about twice as large as those based on <i>F</i>, and <i>R</i>-
    634. 

  634. factors based on ALL data will be even larger.</p>
    635. 

  635. </td>
    636. 

  636. </tr>
    637. 

  637. </table>
    638. 

  638. </div>
    639. 

  639. 

  640. <!-- endspecialdetailsdiv -->
    641. 

  641. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    642. 

  642. equivalent isotropic displacement parameters
    643. 

  643. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    644. 

  644. <!-- endtoplinkspan -->
    645. 

  645. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    646. 

  646. <tr>
    647. 

  647. <td class="tabledata"/>
    648. 

  648. <td class="tabledata"><i>x</i></td>
    649. 

  649. <td class="tabledata"><i>y</i></td>
    650. 

  650. <td class="tabledata"><i>z</i></td>
    651. 

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

  652. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    653. 

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

  654. </tr>
    655. 

  655. 

  656. <tr>
    657. 

  657. <td class="tabledata">Br1</td>
    658. 

  658. <td class="tabledata"><span style="font-family:Times">?</span>0.74079 (7)</td>
    659. 

  659. <td class="tabledata"><span style="font-family:Times">?</span>0.51485 (2)</td>
    660. 

  660. <td class="tabledata">0.18481 (2)</td>
    661. 

  661. <td class="tabledata">0.02329 (11)</td>
    662. 

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

  663. </tr>
    664. 

  664. 

  665. <tr>
    666. 

  666. <td class="tabledata">F1</td>
    667. 

  667. <td class="tabledata"><span style="font-family:Times">?</span>0.0347 (4)</td>
    668. 

  668. <td class="tabledata"><span style="font-family:Times">?</span>0.22639 (11)</td>
    669. 

  669. <td class="tabledata">0.31348 (12)</td>
    670. 

  670. <td class="tabledata">0.0267 (4)</td>
    671. 

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

  672. </tr>
    673. 

  673. 

  674. <tr>
    675. 

  675. <td class="tabledata">N1</td>
    676. 

  676. <td class="tabledata"><span style="font-family:Times">?</span>0.0960 (6)</td>
    677. 

  677. <td class="tabledata"><span style="font-family:Times">?</span>0.12204 (15)</td>
    678. 

  678. <td class="tabledata">0.01873 (19)</td>
    679. 

  679. <td class="tabledata">0.0192 (5)</td>
    680. 

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

  681. </tr>
    682. 

  682. 

  683. <tr>
    684. 

  684. <td class="tabledata">C1</td>
    685. 

  685. <td class="tabledata"><span style="font-family:Times">?</span>0.2112 (7)</td>
    686. 

  686. <td class="tabledata"><span style="font-family:Times">?</span>0.27577 (19)</td>
    687. 

  687. <td class="tabledata">0.2280 (2)</td>
    688. 

  688. <td class="tabledata">0.0199 (5)</td>
    689. 

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

  690. </tr>
    691. 

  691. 

  692. <tr>
    693. 

  693. <td class="tabledata">C2</td>
    694. 

  694. <td class="tabledata"><span style="font-family:Times">?</span>0.3675 (7)</td>
    695. 

  695. <td class="tabledata"><span style="font-family:Times">?</span>0.35336 (19)</td>
    696. 

  696. <td class="tabledata">0.2493 (2)</td>
    697. 

  697. <td class="tabledata">0.0206 (6)</td>
    698. 

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

  699. </tr>
    700. 

  700. 

  701. <tr>
    702. 

  702. <td class="tabledata">H2A</td>
    703. 

  703. <td class="tabledata"><span style="font-family:Times">?</span>0.3576</td>
    704. 

  704. <td class="tabledata"><span style="font-family:Times">?</span>0.3716</td>
    705. 

  705. <td class="tabledata">0.3192</td>
    706. 

  706. <td class="tabledata">0.025*</td>
    707. 

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

  708. </tr>
    709. 

  709. 

  710. <tr>
    711. 

  711. <td class="tabledata">C3</td>
    712. 

  712. <td class="tabledata"><span style="font-family:Times">?</span>0.5404 (7)</td>
    713. 

  713. <td class="tabledata"><span style="font-family:Times">?</span>0.40314 (18)</td>
    714. 

  714. <td class="tabledata">0.1619 (2)</td>
    715. 

  715. <td class="tabledata">0.0181 (5)</td>
    716. 

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

  717. </tr>
    718. 

  718. 

  719. <tr>
    720. 

  720. <td class="tabledata">C4</td>
    721. 

  721. <td class="tabledata"><span style="font-family:Times">?</span>0.5632 (7)</td>
    722. 

  722. <td class="tabledata"><span style="font-family:Times">?</span>0.37558 (19)</td>
    723. 

  723. <td class="tabledata">0.0569 (2)</td>
    724. 

  724. <td class="tabledata">0.0215 (6)</td>
    725. 

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

  726. </tr>
    727. 

  727. 

  728. <tr>
    729. 

  729. <td class="tabledata">H4A</td>
    730. 

  730. <td class="tabledata"><span style="font-family:Times">?</span>0.6819</td>
    731. 

  731. <td class="tabledata"><span style="font-family:Times">?</span>0.4099</td>
    732. 

  732. <td class="tabledata"><span style="font-family:Times">?</span>0.0009</td>
    733. 

  733. <td class="tabledata">0.026*</td>
    734. 

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

  735. </tr>
    736. 

  736. 

  737. <tr>
    738. 

  738. <td class="tabledata">C5</td>
    739. 

  739. <td class="tabledata"><span style="font-family:Times">?</span>0.4047 (7)</td>
    740. 

  740. <td class="tabledata"><span style="font-family:Times">?</span>0.29567 (19)</td>
    741. 

  741. <td class="tabledata">0.0405 (2)</td>
    742. 

  742. <td class="tabledata">0.0208 (6)</td>
    743. 

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

  744. </tr>
    745. 

  745. 

  746. <tr>
    747. 

  747. <td class="tabledata">H5A</td>
    748. 

  748. <td class="tabledata"><span style="font-family:Times">?</span>0.4212</td>
    749. 

  749. <td class="tabledata"><span style="font-family:Times">?</span>0.2761</td>
    750. 

  750. <td class="tabledata"><span style="font-family:Times">?</span>0.0293</td>
    751. 

  751. <td class="tabledata">0.025*</td>
    752. 

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

  753. </tr>
    754. 

  754. 

  755. <tr>
    756. 

  756. <td class="tabledata">C6</td>
    757. 

  757. <td class="tabledata"><span style="font-family:Times">?</span>0.2210 (6)</td>
    758. 

  758. <td class="tabledata"><span style="font-family:Times">?</span>0.24370 (18)</td>
    759. 

  759. <td class="tabledata">0.1260 (2)</td>
    760. 

  760. <td class="tabledata">0.0174 (5)</td>
    761. 

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

  762. </tr>
    763. 

  763. 

  764. <tr>
    765. 

  765. <td class="tabledata">C7</td>
    766. 

  766. <td class="tabledata"><span style="font-family:Times">?</span>0.0381 (6)</td>
    767. 

  767. <td class="tabledata"><span style="font-family:Times">?</span>0.16150 (18)</td>
    768. 

  768. <td class="tabledata">0.1090 (2)</td>
    769. 

  769. <td class="tabledata">0.0182 (5)</td>
    770. 

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

  771. </tr>
    772. 

  772. 

  773. <tr>
    774. 

  774. <td class="tabledata">H7A</td>
    775. 

  775. <td class="tabledata">0.1239</td>
    776. 

  776. <td class="tabledata"><span style="font-family:Times">?</span>0.1380</td>
    777. 

  777. <td class="tabledata">0.1659</td>
    778. 

  778. <td class="tabledata">0.022*</td>
    779. 

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

  780. </tr>
    781. 

  781. 

  782. <tr>
    783. 

  783. <td class="tabledata">C8</td>
    784. 

  784. <td class="tabledata">0.1076 (7)</td>
    785. 

  785. <td class="tabledata"><span style="font-family:Times">?</span>0.04254 (19)</td>
    786. 

  786. <td class="tabledata">0.0114 (2)</td>
    787. 

  787. <td class="tabledata">0.0208 (5)</td>
    788. 

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

  789. </tr>
    790. 

  790. 

  791. <tr>
    792. 

  792. <td class="tabledata">H8A</td>
    793. 

  793. <td class="tabledata">0.2171</td>
    794. 

  794. <td class="tabledata"><span style="font-family:Times">?</span>0.0516</td>
    795. 

  795. <td class="tabledata"><span style="font-family:Times">?</span>0.0456</td>
    796. 

  796. <td class="tabledata">0.025*</td>
    797. 

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

  798. </tr>
    799. 

  799. 

  800. <tr>
    801. 

  801. <td class="tabledata">H8B</td>
    802. 

  802. <td class="tabledata">0.2750</td>
    803. 

  803. <td class="tabledata"><span style="font-family:Times">?</span>0.0349</td>
    804. 

  804. <td class="tabledata">0.0783</td>
    805. 

  805. <td class="tabledata">0.025*</td>
    806. 

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

  807. </tr>
    808. 

  808. </table>
    809. 

  809. </div>
    810. 

  810. 

  811. <!-- endtablewrapcoordsdiv -->
    812. 

  812. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
    813. 

  813. displacement parameters (Å<sup>2</sup>)</span>
    814. 

  814. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    815. 

  815. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    816. 

  816. <tr>
    817. 

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

  818. <td class="tabledata"><i>U</i><sup>11</sup></td>
    819. 

  819. <td class="tabledata"><i>U</i><sup>22</sup></td>
    820. 

  820. <td class="tabledata"><i>U</i><sup>33</sup></td>
    821. 

  821. <td class="tabledata"><i>U</i><sup>12</sup></td>
    822. 

  822. <td class="tabledata"><i>U</i><sup>13</sup></td>
    823. 

  823. <td class="tabledata"><i>U</i><sup>23</sup></td>
    824. 

  824. </tr>
    825. 

  825. 

  826. <tr>
    827. 

  827. <td class="tabledata">Br1</td>
    828. 

  828. <td class="tabledata">0.02442 (16)</td>
    829. 

  829. <td class="tabledata">0.01848 (15)</td>
    830. 

  830. <td class="tabledata">0.02622 (17)</td>
    831. 

  831. <td class="tabledata"><span style="font-family:Times">?</span>0.00289 (11)</td>
    832. 

  832. <td class="tabledata">0.00507 (11)</td>
    833. 

  833. <td class="tabledata">0.00316 (11)</td>
    834. 

  834. </tr>
    835. 

  835. 

  836. <tr>
    837. 

  837. <td class="tabledata">F1</td>
    838. 

  838. <td class="tabledata">0.0383 (10)</td>
    839. 

  839. <td class="tabledata">0.0214 (9)</td>
    840. 

  840. <td class="tabledata">0.0173 (8)</td>
    841. 

  841. <td class="tabledata"><span style="font-family:Times">?</span>0.0032 (7)</td>
    842. 

  842. <td class="tabledata">0.0014 (7)</td>
    843. 

  843. <td class="tabledata"><span style="font-family:Times">?</span>0.0029 (6)</td>
    844. 

  844. </tr>
    845. 

  845. 

  846. <tr>
    847. 

  847. <td class="tabledata">N1</td>
    848. 

  848. <td class="tabledata">0.0213 (11)</td>
    849. 

  849. <td class="tabledata">0.0165 (11)</td>
    850. 

  850. <td class="tabledata">0.0209 (11)</td>
    851. 

  851. <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (9)</td>
    852. 

  852. <td class="tabledata">0.0072 (9)</td>
    853. 

  853. <td class="tabledata">0.0004 (9)</td>
    854. 

  854. </tr>
    855. 

  855. 

  856. <tr>
    857. 

  857. <td class="tabledata">C1</td>
    858. 

  858. <td class="tabledata">0.0220 (13)</td>
    859. 

  859. <td class="tabledata">0.0195 (14)</td>
    860. 

  860. <td class="tabledata">0.0163 (12)</td>
    861. 

  861. <td class="tabledata">0.0024 (10)</td>
    862. 

  862. <td class="tabledata">0.0015 (10)</td>
    863. 

  863. <td class="tabledata"><span style="font-family:Times">?</span>0.0035 (10)</td>
    864. 

  864. </tr>
    865. 

  865. 

  866. <tr>
    867. 

  867. <td class="tabledata">C2</td>
    868. 

  868. <td class="tabledata">0.0261 (14)</td>
    869. 

  869. <td class="tabledata">0.0187 (13)</td>
    870. 

  870. <td class="tabledata">0.0168 (13)</td>
    871. 

  871. <td class="tabledata">0.0035 (10)</td>
    872. 

  872. <td class="tabledata">0.0051 (11)</td>
    873. 

  873. <td class="tabledata">0.0018 (10)</td>
    874. 

  874. </tr>
    875. 

  875. 

  876. <tr>
    877. 

  877. <td class="tabledata">C3</td>
    878. 

  878. <td class="tabledata">0.0191 (12)</td>
    879. 

  879. <td class="tabledata">0.0153 (12)</td>
    880. 

  880. <td class="tabledata">0.0209 (13)</td>
    881. 

  881. <td class="tabledata"><span style="font-family:Times">?</span>0.0006 (9)</td>
    882. 

  882. <td class="tabledata">0.0066 (10)</td>
    883. 

  883. <td class="tabledata">0.0012 (10)</td>
    884. 

  884. </tr>
    885. 

  885. 

  886. <tr>
    887. 

  887. <td class="tabledata">C4</td>
    888. 

  888. <td class="tabledata">0.0221 (13)</td>
    889. 

  889. <td class="tabledata">0.0231 (14)</td>
    890. 

  890. <td class="tabledata">0.0187 (13)</td>
    891. 

  891. <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (11)</td>
    892. 

  892. <td class="tabledata">0.0042 (11)</td>
    893. 

  893. <td class="tabledata"><span style="font-family:Times">?</span>0.0006 (11)</td>
    894. 

  894. </tr>
    895. 

  895. 

  896. <tr>
    897. 

  897. <td class="tabledata">C5</td>
    898. 

  898. <td class="tabledata">0.0231 (13)</td>
    899. 

  899. <td class="tabledata">0.0197 (13)</td>
    900. 

  900. <td class="tabledata">0.0185 (13)</td>
    901. 

  901. <td class="tabledata">0.0003 (10)</td>
    902. 

  902. <td class="tabledata">0.0034 (11)</td>
    903. 

  903. <td class="tabledata">0.0022 (10)</td>
    904. 

  904. </tr>
    905. 

  905. 

  906. <tr>
    907. 

  907. <td class="tabledata">C6</td>
    908. 

  908. <td class="tabledata">0.0192 (13)</td>
    909. 

  909. <td class="tabledata">0.0142 (12)</td>
    910. 

  910. <td class="tabledata">0.0196 (13)</td>
    911. 

  911. <td class="tabledata">0.0031 (9)</td>
    912. 

  912. <td class="tabledata">0.0064 (10)</td>
    913. 

  913. <td class="tabledata">0.0015 (10)</td>
    914. 

  914. </tr>
    915. 

  915. 

  916. <tr>
    917. 

  917. <td class="tabledata">C7</td>
    918. 

  918. <td class="tabledata">0.0182 (12)</td>
    919. 

  919. <td class="tabledata">0.0151 (12)</td>
    920. 

  920. <td class="tabledata">0.0210 (13)</td>
    921. 

  921. <td class="tabledata">0.0016 (9)</td>
    922. 

  922. <td class="tabledata">0.0042 (10)</td>
    923. 

  923. <td class="tabledata"><span style="font-family:Times">?</span>0.0022 (10)</td>
    924. 

  924. </tr>
    925. 

  925. 

  926. <tr>
    927. 

  927. <td class="tabledata">C8</td>
    928. 

  928. <td class="tabledata">0.0178 (12)</td>
    929. 

  929. <td class="tabledata">0.0194 (12)</td>
    930. 

  930. <td class="tabledata">0.0251 (14)</td>
    931. 

  931. <td class="tabledata"><span style="font-family:Times">?</span>0.0027 (10)</td>
    932. 

  932. <td class="tabledata">0.0055 (10)</td>
    933. 

  933. <td class="tabledata"><span style="font-family:Times">?</span>0.0026 (11)</td>
    934. 

  934. </tr>
    935. 

  935. </table>
    936. 

  936. </div>
    937. 

  937. 

  938. <!-- endtablewrapadpsdiv -->
    939. 

  939. <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
    940. 

  940. parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    941. 

  941. <!-- endtoplinkspan --><!-- startgeom -->
    942. 

  942. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    943. 

  943. <colgroup span="4">
    944. 

  944. <col width="30%"/>
    945. 

  945. <col width="20%"/>
    946. 

  946. <col width="30%"/>
    947. 

  947. <col width="20%"/></colgroup>
    948. 

  948. 

  949. <tr>
    950. 

  950. <td width="30%" class="tabledata">Br1-C3</td>
    951. 

  951. <td width="20%" class="tabledata">1.895 (3)</td>
    952. 

  952. <td width="30%" class="tabledata">C4-C5</td>
    953. 

  953. <td width="20%" class="tabledata">1.387 (4)</td>
    954. 

  954. </tr>
    955. 

  955. 

  956. <tr>
    957. 

  957. <td width="30%" class="tabledata">F1-C1</td>
    958. 

  958. <td width="20%" class="tabledata">1.366 (3)</td>
    959. 

  959. <td width="30%" class="tabledata">C4-H4A</td>
    960. 

  960. <td width="20%" class="tabledata">0.9300</td>
    961. 

  961. </tr>
    962. 

  962. 

  963. <tr>
    964. 

  964. <td width="30%" class="tabledata">N1-C7</td>
    965. 

  965. <td width="20%" class="tabledata">1.265 (3)</td>
    966. 

  966. <td width="30%" class="tabledata">C5-C6</td>
    967. 

  967. <td width="20%" class="tabledata">1.398 (4)</td>
    968. 

  968. </tr>
    969. 

  969. 

  970. <tr>
    971. 

  971. <td width="30%" class="tabledata">N1-C8</td>
    972. 

  972. <td width="20%" class="tabledata">1.460 (4)</td>
    973. 

  973. <td width="30%" class="tabledata">C5-H5A</td>
    974. 

  974. <td width="20%" class="tabledata">0.9300</td>
    975. 

  975. </tr>
    976. 

  976. 

  977. <tr>
    978. 

  978. <td width="30%" class="tabledata">C1-C2</td>
    979. 

  979. <td width="20%" class="tabledata">1.373 (4)</td>
    980. 

  980. <td width="30%" class="tabledata">C6-C7</td>
    981. 

  981. <td width="20%" class="tabledata">1.472 (4)</td>
    982. 

  982. </tr>
    983. 

  983. 

  984. <tr>
    985. 

  985. <td width="30%" class="tabledata">C1-C6</td>
    986. 

  986. <td width="20%" class="tabledata">1.387 (4)</td>
    987. 

  987. <td width="30%" class="tabledata">C7-H7A</td>
    988. 

  988. <td width="20%" class="tabledata">0.9300</td>
    989. 

  989. </tr>
    990. 

  990. 

  991. <tr>
    992. 

  992. <td width="30%" class="tabledata">C2-C3</td>
    993. 

  993. <td width="20%" class="tabledata">1.382 (4)</td>
    994. 

  994. <td width="30%" class="tabledata">C8-C8<sup>i</sup></td>
    995. 

  995. <td width="20%" class="tabledata">1.521 (6)</td>
    996. 

  996. </tr>
    997. 

  997. 

  998. <tr>
    999. 

  999. <td width="30%" class="tabledata">C2-H2A</td>
    1000. 

  1000. <td width="20%" class="tabledata">0.9300</td>
    1001. 

  1001. <td width="30%" class="tabledata">C8-H8A</td>
    1002. 

  1002. <td width="20%" class="tabledata">0.9700</td>
    1003. 

  1003. </tr>
    1004. 

  1004. 

  1005. <tr>
    1006. 

  1006. <td width="30%" class="tabledata">C3-C4</td>
    1007. 

  1007. <td width="20%" class="tabledata">1.391 (4)</td>
    1008. 

  1008. <td width="30%" class="tabledata">C8-H8B</td>
    1009. 

  1009. <td width="20%" class="tabledata">0.9700</td>
    1010. 

  1010. </tr>
    1011. 

  1011. 

  1012. <tr>
    1013. 

  1013. <td width="25%" class="tabledata"/>
    1014. 

  1014. <td width="25%" class="tabledata"/>
    1015. 

  1015. <td width="25%" class="tabledata"/>
    1016. 

  1016. <td width="25%" class="tabledata"/>
    1017. 

  1017. </tr>
    1018. 

  1018. 

  1019. <tr>
    1020. 

  1020. <td width="30%" class="tabledata">C7-N1-C8</td>
    1021. 

  1021. <td width="20%" class="tabledata">116.3 (2)</td>
    1022. 

  1022. <td width="30%" class="tabledata">C4-C5-H5A</td>
    1023. 

  1023. <td width="20%" class="tabledata">119.1</td>
    1024. 

  1024. </tr>
    1025. 

  1025. 

  1026. <tr>
    1027. 

  1027. <td width="30%" class="tabledata">F1-C1-C2</td>
    1028. 

  1028. <td width="20%" class="tabledata">117.7 (2)</td>
    1029. 

  1029. <td width="30%" class="tabledata">C6-C5-H5A</td>
    1030. 

  1030. <td width="20%" class="tabledata">119.1</td>
    1031. 

  1031. </tr>
    1032. 

  1032. 

  1033. <tr>
    1034. 

  1034. <td width="30%" class="tabledata">F1-C1-C6</td>
    1035. 

  1035. <td width="20%" class="tabledata">117.7 (2)</td>
    1036. 

  1036. <td width="30%" class="tabledata">C1-C6-C5</td>
    1037. 

  1037. <td width="20%" class="tabledata">116.2 (2)</td>
    1038. 

  1038. </tr>
    1039. 

  1039. 

  1040. <tr>
    1041. 

  1041. <td width="30%" class="tabledata">C2-C1-C6</td>
    1042. 

  1042. <td width="20%" class="tabledata">124.6 (3)</td>
    1043. 

  1043. <td width="30%" class="tabledata">C1-C6-C7</td>
    1044. 

  1044. <td width="20%" class="tabledata">121.8 (2)</td>
    1045. 

  1045. </tr>
    1046. 

  1046. 

  1047. <tr>
    1048. 

  1048. <td width="30%" class="tabledata">C1-C2-C3</td>
    1049. 

  1049. <td width="20%" class="tabledata">116.8 (3)</td>
    1050. 

  1050. <td width="30%" class="tabledata">C5-C6-C7</td>
    1051. 

  1051. <td width="20%" class="tabledata">122.0 (2)</td>
    1052. 

  1052. </tr>
    1053. 

  1053. 

  1054. <tr>
    1055. 

  1055. <td width="30%" class="tabledata">C1-C2-H2A</td>
    1056. 

  1056. <td width="20%" class="tabledata">121.6</td>
    1057. 

  1057. <td width="30%" class="tabledata">N1-C7-C6</td>
    1058. 

  1058. <td width="20%" class="tabledata">121.6 (2)</td>
    1059. 

  1059. </tr>
    1060. 

  1060. 

  1061. <tr>
    1062. 

  1062. <td width="30%" class="tabledata">C3-C2-H2A</td>
    1063. 

  1063. <td width="20%" class="tabledata">121.6</td>
    1064. 

  1064. <td width="30%" class="tabledata">N1-C7-H7A</td>
    1065. 

  1065. <td width="20%" class="tabledata">119.2</td>
    1066. 

  1066. </tr>
    1067. 

  1067. 

  1068. <tr>
    1069. 

  1069. <td width="30%" class="tabledata">C2-C3-C4</td>
    1070. 

  1070. <td width="20%" class="tabledata">122.2 (2)</td>
    1071. 

  1071. <td width="30%" class="tabledata">C6-C7-H7A</td>
    1072. 

  1072. <td width="20%" class="tabledata">119.2</td>
    1073. 

  1073. </tr>
    1074. 

  1074. 

  1075. <tr>
    1076. 

  1076. <td width="30%" class="tabledata">C2-C3-Br1</td>
    1077. 

  1077. <td width="20%" class="tabledata">119.2 (2)</td>
    1078. 

  1078. <td width="30%" class="tabledata">N1-C8-C8<sup>i</sup></td>
    1079. 

  1079. <td width="20%" class="tabledata">109.6 (3)</td>
    1080. 

  1080. </tr>
    1081. 

  1081. 

  1082. <tr>
    1083. 

  1083. <td width="30%" class="tabledata">C4-C3-Br1</td>
    1084. 

  1084. <td width="20%" class="tabledata">118.6 (2)</td>
    1085. 

  1085. <td width="30%" class="tabledata">N1-C8-H8A</td>
    1086. 

  1086. <td width="20%" class="tabledata">109.8</td>
    1087. 

  1087. </tr>
    1088. 

  1088. 

  1089. <tr>
    1090. 

  1090. <td width="30%" class="tabledata">C5-C4-C3</td>
    1091. 

  1091. <td width="20%" class="tabledata">118.4 (3)</td>
    1092. 

  1092. <td width="30%" class="tabledata">C8<sup>i</sup>-C8-H8A</td>
    1093. 

  1093. <td width="20%" class="tabledata">109.8</td>
    1094. 

  1094. </tr>
    1095. 

  1095. 

  1096. <tr>
    1097. 

  1097. <td width="30%" class="tabledata">C5-C4-H4A</td>
    1098. 

  1098. <td width="20%" class="tabledata">120.8</td>
    1099. 

  1099. <td width="30%" class="tabledata">N1-C8-H8B</td>
    1100. 

  1100. <td width="20%" class="tabledata">109.8</td>
    1101. 

  1101. </tr>
    1102. 

  1102. 

  1103. <tr>
    1104. 

  1104. <td width="30%" class="tabledata">C3-C4-H4A</td>
    1105. 

  1105. <td width="20%" class="tabledata">120.8</td>
    1106. 

  1106. <td width="30%" class="tabledata">C8<sup>i</sup>-C8-H8B</td>
    1107. 

  1107. <td width="20%" class="tabledata">109.8</td>
    1108. 

  1108. </tr>
    1109. 

  1109. 

  1110. <tr>
    1111. 

  1111. <td width="30%" class="tabledata">C4-C5-C6</td>
    1112. 

  1112. <td width="20%" class="tabledata">121.9 (3)</td>
    1113. 

  1113. <td width="30%" class="tabledata">H8A-C8-H8B</td>
    1114. 

  1114. <td width="20%" class="tabledata">108.2</td>
    1115. 

  1115. </tr>
    1116. 

  1116. 

  1117. <tr>
    1118. 

  1118. <td width="25%" class="tabledata"/>
    1119. 

  1119. <td width="25%" class="tabledata"/>
    1120. 

  1120. <td width="25%" class="tabledata"/>
    1121. 

  1121. <td width="25%" class="tabledata"/>
    1122. 

  1122. </tr>
    1123. 

  1123. 

  1124. <tr>
    1125. 

  1125. <td width="30%" class="tabledata">F1-C1-C2-C3</td>
    1126. 

  1126. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.0 (2)</td>
    1127. 

  1127. <td width="30%" class="tabledata">F1-C1-C6-C7</td>
    1128. 

  1128. <td width="20%" class="tabledata">2.4 (4)</td>
    1129. 

  1129. </tr>
    1130. 

  1130. 

  1131. <tr>
    1132. 

  1132. <td width="30%" class="tabledata">C6-C1-C2-C3</td>
    1133. 

  1133. <td width="20%" class="tabledata">1.3 (4)</td>
    1134. 

  1134. <td width="30%" class="tabledata">C2-C1-C6-C7</td>
    1135. 

  1135. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>177.9 (3)</td>
    1136. 

  1136. </tr>
    1137. 

  1137. 

  1138. <tr>
    1139. 

  1139. <td width="30%" class="tabledata">C1-C2-C3-C4</td>
    1140. 

  1140. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.5 (4)</td>
    1141. 

  1141. <td width="30%" class="tabledata">C4-C5-C6-C1</td>
    1142. 

  1142. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.1 (4)</td>
    1143. 

  1143. </tr>
    1144. 

  1144. 

  1145. <tr>
    1146. 

  1146. <td width="30%" class="tabledata">C1-C2-C3-Br1</td>
    1147. 

  1147. <td width="20%" class="tabledata">176.3 (2)</td>
    1148. 

  1148. <td width="30%" class="tabledata">C4-C5-C6-C7</td>
    1149. 

  1149. <td width="20%" class="tabledata">176.7 (3)</td>
    1150. 

  1150. </tr>
    1151. 

  1151. 

  1152. <tr>
    1153. 

  1153. <td width="30%" class="tabledata">C2-C3-C4-C5</td>
    1154. 

  1154. <td width="20%" class="tabledata">0.4 (4)</td>
    1155. 

  1155. <td width="30%" class="tabledata">C8-N1-C7-C6</td>
    1156. 

  1156. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.5 (2)</td>
    1157. 

  1157. </tr>
    1158. 

  1158. 

  1159. <tr>
    1160. 

  1160. <td width="30%" class="tabledata">Br1-C3-C4-C5</td>
    1161. 

  1161. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>177.4 (2)</td>
    1162. 

  1162. <td width="30%" class="tabledata">C1-C6-C7-N1</td>
    1163. 

  1163. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>165.9 (3)</td>
    1164. 

  1164. </tr>
    1165. 

  1165. 

  1166. <tr>
    1167. 

  1167. <td width="30%" class="tabledata">C3-C4-C5-C6</td>
    1168. 

  1168. <td width="20%" class="tabledata">1.0 (4)</td>
    1169. 

  1169. <td width="30%" class="tabledata">C5-C6-C7-N1</td>
    1170. 

  1170. <td width="20%" class="tabledata">16.4 (4)</td>
    1171. 

  1171. </tr>
    1172. 

  1172. 

  1173. <tr>
    1174. 

  1174. <td width="30%" class="tabledata">F1-C1-C6-C5</td>
    1175. 

  1175. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.8 (2)</td>
    1176. 

  1176. <td width="30%" class="tabledata">C7-N1-C8-C8<sup>i</sup></td>
    1177. 

  1177. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>115.8 (3)</td>
    1178. 

  1178. </tr>
    1179. 

  1179. 

  1180. <tr>
    1181. 

  1181. <td width="30%" class="tabledata">C2-C1-C6-C5</td>
    1182. 

  1182. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.1 (4)</td>
    1183. 

  1183. <td width="30%" class="tabledata"/>
    1184. 

  1184. <td width="20%" class="tabledata"/>
    1185. 

  1185. </tr>
    1186. 

  1186. </table>
    1187. 

  1187. 

  1188. <table style="table-layout:fixed" width="100%" class="noborder">
    1189. 

  1189. <tr>
    1190. 

  1190. <td class="tabledata">Symmetry codes: (i) ?<i>x</i>,
    1191. 

  1191. ?<i>y</i>, ?<i>z</i>.</td>
    1192. 

  1192. </tr>
    1193. 

  1193. </table>
    1194. 

  1194. </div>
    1195. 

  1195. 

  1196. <!-- endtablewrapgeomlongdiv -->
    1197. 

  1197. <div class="tablewraphbondslong"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3">Hydrogen-bond geometry (Å, °)</span>
    1198. 

  1198. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    1199. 

  1199. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1200. 

  1200. <colgroup span="5">
    1201. 

  1201. <col width="40%"/>
    1202. 

  1202. <col width="15%"/>
    1203. 

  1203. <col width="15%"/>
    1204. 

  1204. <col width="15%"/>
    1205. 

  1205. <col width="15%"/></colgroup>
    1206. 

  1206. 

  1207. <tr>
    1208. 

  1208. <td width="40%" class="tabledata">
    1209. 

  1209. <i>D</i>-H···<i>A</i></td>
    1210. 

  1210. <td width="15%" class="tabledata"><i>D</i>-H</td>
    1211. 

  1211. <td width="15%" class="tabledata">H···<i>A</i></td>
    1212. 

  1212. <td width="15%" class="tabledata">
    1213. 

  1213. <i>D</i>···<i>A</i></td>
    1214. 

  1214. <td width="15%" class="tabledata">
    1215. 

  1215. <i>D</i>-H···<i>A</i></td>
    1216. 

  1216. </tr>
    1217. 

  1217. 

  1218. <tr>
    1219. 

  1219. <td width="40%" class="tabledata">
    1220. 

  1220. C2-H2A···N1<sup>ii</sup></td>
    1221. 

  1221. <td width="15%" class="tabledata">0.93</td>
    1222. 

  1222. <td width="15%" class="tabledata">2.53</td>
    1223. 

  1223. <td width="15%" class="tabledata">3.386 (3)</td>
    1224. 

  1224. <td width="15%" class="tabledata">154.</td>
    1225. 

  1225. </tr>
    1226. 

  1226. </table>
    1227. 

  1227. 

  1228. <table style="table-layout:fixed" width="100%" class="noborder">
    1229. 

  1229. <tr>
    1230. 

  1230. <td class="tabledata">Symmetry codes: (ii) <i>x</i>,
    1231. 

  1231. ?<i>y</i>?1/2, <i>z</i>+1/2.</td>
    1232. 

  1232. </tr>
    1233. 

  1233. </table>
    1234. 

  1234. </div>
    1235. 

  1235. 

  1236. <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp -->
    1237. 

  1237. <!-- startgeom --><!-- endgeom -->
    1238. 

  1238. <div class="tablewraphbondsshort"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
    1239. 

  1239. Hydrogen-bond geometry (Å, °)</span>
    1240. 

  1240. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    1241. 

  1241. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1242. 

  1242. <colgroup span="5">
    1243. 

  1243. <col width="40%"/>
    1244. 

  1244. <col width="15%"/>
    1245. 

  1245. <col width="15%"/>
    1246. 

  1246. <col width="15%"/>
    1247. 

  1247. <col width="15%"/></colgroup>
    1248. 

  1248. 

  1249. <tr>
    1250. 

  1250. <td width="40%" class="tabledata">
    1251. 

  1251. <i>D</i>-H···<i>A</i></td>
    1252. 

  1252. <td width="15%" class="tabledata"><i>D</i>-H</td>
    1253. 

  1253. <td width="15%" class="tabledata">H···<i>A</i></td>
    1254. 

  1254. <td width="15%" class="tabledata">
    1255. 

  1255. <i>D</i>···<i>A</i></td>
    1256. 

  1256. <td width="15%" class="tabledata">
    1257. 

  1257. <i>D</i>-H···<i>A</i></td>
    1258. 

  1258. </tr>
    1259. 

  1259. 

  1260. <tr>
    1261. 

  1261. <td width="40%" class="tabledata">
    1262. 

  1262. C2-H2A···N1<sup>i</sup></td>
    1263. 

  1263. <td width="15%" class="tabledata">0.93</td>
    1264. 

  1264. <td width="15%" class="tabledata">2.53</td>
    1265. 

  1265. <td width="15%" class="tabledata">3.386 (3)</td>
    1266. 

  1266. <td width="15%" class="tabledata">154.</td>
    1267. 

  1267. </tr>
    1268. 

  1268. </table>
    1269. 

  1269. 

  1270. <table style="table-layout:fixed" width="100%" class="noborder">
    1271. 

  1271. <tr>
    1272. 

  1272. <td class="tabledata">Symmetry codes: (i) <i>x</i>,
    1273. 

  1273. ?<i>y</i>?1/2, <i>z</i>+1/2.</td>
    1274. 

  1274. </tr>
    1275. 

  1275. </table>
    1276. 

  1276. </div>
    1277. 

  1277. 

  1278. <!-- endtablewraphbondsshortdiv -->
    1279. 

  1279. </div>
    1280. 

  1280. 

  1281. <!-- enddatablockdiv --><a id="extratables" name="extratables"/>
    1282. 

  1282. 

  1283. 

  1284. <div class="acknowledgements"><a id="acknowledgements" name="acknowledgements"/> 
    1285. 

  1285. 

  1286. <div class="heading2">Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    1287. 

  1287. </div>
    1288. 

  1288. 

  1289. <!-- endheading2div -->
    1290. 

  1290. <p>HKF and RK thank the Malaysian Government and Universiti Sains
    1291. 

  1291. Malaysia for the Science Fund grant No. 305/PFIZIK/613312. RK
    1292. 

  1292. thanks Universiti Sains Malaysia for the award of a post-doctoral
    1293. 

  1293. research fellowship.</p>
    1294. 

  1294. </div>
    1295. 

  1295. 

  1296. <!-- endacknowledgementsdiv -->
    1297. 

  1297. <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./at2629bdy.html#References">references</a></div>
    1298. 

  1298. 

  1299. <!-- endreferencesdiv -->
    1300. 

  1300. <div class="publreferences"><a id="publreferences" name="publreferences"/> 
    1301. 

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  1302. <div class="heading2">References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    1303. 

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  1305. <!-- endheading2div -->
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  1400. </body>
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  1401. </html>
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