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  38<h1 class="suptitle">supplementary materials</h1>
  39
  40<br/>
  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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  44
  45<div class="bibline">
  46<p><i>Acta Cryst.</i> (2008). E<b>64</b>,
  47o1941-o1942����[ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808029000">doi:10.1107/S1600536808029000</a>
  48]</p>
  49</div>
  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<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Fun,%20H.-K.">
  54H.-K. Fun</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kia,%20R.">
  55R. Kia</a></h3>
  56
  57<div class="abstract"><a id="abstract" name="abstract"/> 
  58
  59<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  60</div>
  61
  62<!-- endheading2div -->
  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
  64inversion centre and adopts an <span class="it"><i>E</i></span>
  65configuration with respect to the azomethine C=N bonds. The imino
  66groups are coplanar with the aromatic rings. Within the molecule,
  67the planar units are parallel, but extend in opposite directions
  68from the dimethylene bridge. An interesting feature of the crystal
  69structure is the short intermolecular Br<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>F interactions
  70[3.2347�(16)��, which is shorter than the sum of the
  71van der Waals radii of these atoms]. These interactions link
  72neighbouring molecules along the <span class="it"><i>c</i></span>
  73axis. The crystal structure is further stabilized by intermolecular
  74C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>N hydrogen bonds.</p>
  75</div>
  76
  77<!-- endabstractdiv -->
  78<div class="contentslist">
  79<ul>
  80<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
  81
  82<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
  83
  84<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
  85
  86<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
  87
  88<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
  89
  90<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
  91
  92<li><a title="(I)" href="#chemicalname1">N,N'-Bis(4-bromo-2-fluorobenzylidene)ethane-1,2-diamine</a>
  93
  94
  95<ul>
  96<li><a title="Crystal data" href="#crystaldata1">Crystal
  97data</a></li>
  98
  99<li><a title="Data collection" href="#datacollection1">Data
 100collection</a></li>
 101
 102<li><a title="Refinement data" href="#refinementdata1">Refinement
 103data</a></li>
 104
 105<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 106
 107<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
 108coordinates</a></li>
 109
 110<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 111
 112<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 113
 114<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 115
 116<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 117</ul>
 118</li>
 119
 120<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 121
 122<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 123</ul>
 124</div>
 125
 126<!-- endcontentslistdiv -->
 127<div class="comment"><a id="comment" name="comment"/> 
 128
 129<div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 130</div>
 131
 132<!-- endheading2div -->
 133<p>Schiff bases are one of most prevalent mixed-donor ligands in
 134the field of coordination chemistry. There has been growing
 135interest in Schiff base ligands, mainly because of their wide
 136application in the field of biochemistry, synthesis, and catalysis
 137(Pal <i>et al.</i>, 2005; Hou <i>et al.</i>, 2001; Ren <i>et
 138al.</i>, 2002). Many Schiff base complexes have been structurally
 139characterized, but only a relatively small number of free Schiff
 140bases have been characterized (Calligaris &amp; Randaccio, 1987).
 141As an extension of our work (Fun &amp; Kia 2008<i>a,b,c</i>; Fun
 142<i>et al.</i>, 2008) on the structural characterization of Schiff
 143base ligands, and the halogen-halogen interactions in the
 144halogen-subtituated Schiff bases, the title compound (I), is
 145reported here.</p>
 146
 147<p>The molecule of the title compound, (I), (Fig. 1), lies across a
 148crystallographic inversion centre and adopts an <i>E</i>
 149configuration with respect to the azomethine C<span style="font-family:Times">?</span>N bond. The bond lengths
 150(Allen <i>et al.</i>, 1987) and angles are within normal ranges and
 151are comparable with the related structures (Fun &amp; Kia
 1522008<i>a,b,c</i>; Fun <i>et al.</i>, 2008). The two planar units
 153are parallel but extend in opposite directions from the dimethylene
 154bridge. The interesting feature of the crystal structure is the
 155short intermolecular Br���F interactions [symmetry
 156code: 1 - <i>x</i>, -1/2 + <i>y</i>, 1/2 - <i>z</i>] with the
 157distance of 3.2347�(16) �, which is shorter than the sum
 158of the van der Waals radii of these atoms. The directionality of
 159these interactions, C-<i>X</i>���<i>X</i>-C
 160(<i>X</i> = halogens), has been attributed to anisotropic van der
 161Waals radii for terminally bound halogens or ascribed to
 162donor-acceptor interactions involving a lone pair donor orbital on
 163one halogen and a C-<i>X</i> <span style="font-family:Times">?</span><sup>*</sup> acceptor
 164orbital on the other (Ramasubbu <i>et al.</i>, 1986; Brammer <i>et
 165al.</i>, 2003). These interactions link neighbouring molecules
 166along the <i>c</i>-axis (Fig. 2). The crystal structure is further
 167stabilized by intermolecular C-H���N hydrogen bonds
 168(Table 1).</p>
 169</div>
 170
 171<!-- endcommentdiv -->
 172<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
 173
 174<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 175</div>
 176
 177<!-- endheading2div -->
 178<p>For bond-length data, see: Allen <i>et al.</i> (1987). For
 179halogen-halogen interactions, see: Ramasubbu <i>et al.</i> (1986);
 180Brammer <i>et al.</i> (2003). For related structures, see, for
 181example: Fun &amp; Kia (2008<i>a</i>,<i>b</i>,<i>c</i>): Fun <i>et
 182al.</i> (2008). For Schiff base complexes and their applications,
 183see, for example: Pal <i>et al.</i> (2005); Calligaris &amp;
 184Randaccio, (1987); Hou <i>et al.</i> (2001); Ren <i>et al.</i>
 185(2002).</p>
 186</div>
 187
 188<!-- endrelatedliteraturediv -->
 189<div class="experimental"><a id="experimental" name="experimental"/> 
 190
 191<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 192</div>
 193
 194<!-- endheading2div -->
 195<p>The synthetic method has been described earlier (Fun &amp; Kia
 1962008<i>a</i>). Single crystals suitable for <i>X</i>-ray
 197diffraction were obtained by evaporation of an ethanol solution at
 198room temperature.</p>
 199</div>
 200
 201<!-- endexperimentaldiv -->
 202<div class="refinement"><a id="refinement" name="refinement"/> 
 203
 204<div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 205</div>
 206
 207<!-- endheading2div -->
 208<p>All of the hydrogen atoms were positioned geometrically with C-H
 209= 0.93 or 0.97 � and refined in riding model with
 210<i>U</i><sub>iso</sub> (H) = 1.2 <i>U</i><sub>eq</sub> (C). The
 211highest peak is located 1.73 � from Br1 and the deepest hole
 212is located 0.7 � from Br1.</p>
 213</div>
 214
 215<!-- endrefinementdiv -->
 216<div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
 217
 218<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 219</div>
 220
 221<!-- endheading2div -->
 222<p>Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2
 223(Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s)
 224used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used
 225to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics:
 226SHELXTL (Sheldrick, 2008); software used to prepare material for
 227publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003).</p>
 228</div>
 229
 230<!-- endcomputingdetailsdiv -->
 231<div class="schemes"><a href="./at2629scheme1.gif"/></div>
 232
 233<!-- endschemesdiv -->
 234<div class="figures"><a id="figures" name="figures"/> 
 235
 236<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 237</div>
 238
 239<!-- endheading2div -->
 240<table style="table-layout:fixed" width="100%" class="nodecs">
 241<colgroup span="2">
 242<col width="110"/>
 243<col/></colgroup>
 244
 245<tr>
 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<td class="nodecs" valign="middle">Fig. 1. The molecular structure
 248of (I) with atom labels and 50% probability ellipsoids for non-H
 249atoms [symmetry code for A: -<i>x</i>, -<i>y</i>, -<i>z</i>. </td>
 250</tr>
 251
 252<tr>
 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<td class="nodecs" valign="middle">Fig. 2. The crystal packing of
 255(I), viewed down the <i>a</i>-axis, shows linking of molecules by
 256Br���F contacts along the <i>c</i>-axis and the
 257stacking of these molecules down the <i>a</i>-axis. Intermolecular
 258interactions are shown as dashed lines. </td>
 259</tr>
 260</table>
 261</div>
 262
 263<!-- endfiguresdiv -->
 264<div class="datablock1">
 265<div class="heading2"><a id="chemicalname1" name="chemicalname1"/>N,N'-Bis(4-bromo-2-fluorobenzylidene)ethane-1,2-diamine
 266<span class="toplink"><a class="buttons" href="#top">top</a></span>
 267<!-- endtoplinkspan -->
 268</div>
 269
 270<!-- endheading2div -->
 271<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 272<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 273<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 274<colgroup span="2">
 275<col width="50%"/>
 276<col width="50%"/></colgroup>
 277
 278<tr>
 279<td width="50%" class="tabledata">
 280C<sub>16</sub>H<sub>12</sub>Br<sub>2</sub>F<sub>2</sub>N<sub>2</sub></td>
 281<td width="50%" class="tabledata"><i>F</i>(000) = 420</td>
 282</tr>
 283
 284<tr>
 285<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 286430.10</td>
 287<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.868 Mg
 288m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 289</tr>
 290
 291<tr>
 292<td width="50%" class="tabledata">Monoclinic,
 293<i>P</i>2<sub>1</sub>/<i>c</i></td>
 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 �</td>
 295</tr>
 296
 297<tr>
 298<td width="50%" class="tabledata">Hall symbol: -P 2ybc</td>
 299<td width="50%" class="tabledata">Cell parameters from 5643
 300reflections</td>
 301</tr>
 302
 303<tr>
 304<td width="50%" class="tabledata"><i>a</i> = 4.1981 (1) �</td>
 305<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 3.2-30.0�</td>
 306</tr>
 307
 308<tr>
 309<td width="50%" class="tabledata"><i>b</i> = 14.6190 (3)
 310</td>
 311<td width="50%" class="tabledata">� = 5.32 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 312</tr>
 313
 314<tr>
 315<td width="50%" class="tabledata"><i>c</i> = 12.8861 (3)
 316</td>
 317<td width="50%" class="tabledata"><i>T</i> = 100 K</td>
 318</tr>
 319
 320<tr>
 321<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 104.751 (2)�</td>
 322<td width="50%" class="tabledata">Needle, colourless</td>
 323</tr>
 324
 325<tr>
 326<td width="50%" class="tabledata"><i>V</i> = 764.78 (3)
 327<sup>3</sup></td>
 328<td width="50%" class="tabledata">0.51 � 0.07 � 0.05
 329mm</td>
 330</tr>
 331
 332<tr>
 333<td width="50%" class="tabledata"><i>Z</i> = 2</td>
 334<td width="50%" class="tabledata"/>
 335</tr>
 336</table>
 337
 338<!-- endtabledatatable -->
 339</div>
 340
 341<!-- endtablewrapcrystaldatalongdiv -->
 342<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 343collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 344<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 345<colgroup span="2">
 346<col width="50%"/>
 347<col width="50%"/></colgroup>
 348
 349<tr>
 350<td width="50%" class="tabledata">Bruker SMART APEXII CCD
 351area-detector<br/>
 352diffractometer</td>
 353<td width="50%" class="tabledata">2631 independent reflections</td>
 354</tr>
 355
 356<tr>
 357<td width="50%" class="tabledata">Radiation source: fine-focus
 358sealed tube</td>
 359<td width="50%" class="tabledata">1907 reflections with <i>I</i>
 360&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 361</tr>
 362
 363<tr>
 364<td width="50%" class="tabledata">graphite</td>
 365<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 3660.050</td>
 367</tr>
 368
 369<tr>
 370<td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
 371<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> = 32.0�,
 372<span style="font-family:Times">?</span><sub>min</sub> =
 3732.2�</td>
 374</tr>
 375
 376<tr>
 377<td width="50%" class="tabledata">Absorption correction:
 378multi-scan<br/>
 379(SADABS; Bruker, 2005)</td>
 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</tr>
 382
 383<tr>
 384<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.172,
 385<i>T</i><sub>max</sub> = 0.770</td>
 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</tr>
 388
 389<tr>
 390<td width="50%" class="tabledata">19361 measured reflections</td>
 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</tr>
 393</table>
 394
 395<!-- endtabledatatable -->
 396</div>
 397
 398<!-- endtablewrapdatacollectionlongdiv -->
 399<div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 400<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 401<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 402<colgroup span="2">
 403<col width="50%"/>
 404<col width="50%"/></colgroup>
 405
 406<tr>
 407<td width="50%" class="tabledata">Refinement on
 408<i>F</i><sup>2</sup></td>
 409<td width="50%" class="tabledata">Primary atom site location:
 410structure-invariant direct methods</td>
 411</tr>
 412
 413<tr>
 414<td width="50%" class="tabledata">Least-squares matrix: full</td>
 415<td width="50%" class="tabledata">Secondary atom site location:
 416difference Fourier map</td>
 417</tr>
 418
 419<tr>
 420<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 421&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 4220.040</td>
 423<td width="50%" class="tabledata">Hydrogen site location: inferred
 424from neighbouring sites</td>
 425</tr>
 426
 427<tr>
 428<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 4290.100</td>
 430<td width="50%" class="tabledata">H-atom parameters
 431constrained</td>
 432</tr>
 433
 434<tr>
 435<td width="50%" class="tabledata"><i>S</i> = 1.05</td>
 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>
 4372</sup>) + (0.0539<i>P</i>)<sup>2</sup>]<br/>
 438where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
 4392<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
 440</tr>
 441
 442<tr>
 443<td width="50%" class="tabledata">2631 reflections</td>
 444<td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
 4450.001</td>
 446</tr>
 447
 448<tr>
 449<td width="50%" class="tabledata">100 parameters</td>
 450<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.40 e
 451<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 452</tr>
 453
 454<tr>
 455<td width="50%" class="tabledata">0 restraints</td>
 456<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.86 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 457</tr>
 458</table>
 459
 460<!-- endtabledatatable -->
 461</div>
 462
 463<!-- endtablewraprefinementdatalongdiv -->
 464<div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 465<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 466<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 467<colgroup span="2">
 468<col width="50%"/>
 469<col width="50%"/></colgroup>
 470
 471<tr>
 472<td width="50%" class="tabledata">
 473C<sub>16</sub>H<sub>12</sub>Br<sub>2</sub>F<sub>2</sub>N<sub>2</sub></td>
 474<td width="50%" class="tabledata"><i>V</i> = 764.78 (3)
 475<sup>3</sup></td>
 476</tr>
 477
 478<tr>
 479<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 480430.10</td>
 481<td width="50%" class="tabledata"><i>Z</i> = 2</td>
 482</tr>
 483
 484<tr>
 485<td width="50%" class="tabledata">Monoclinic,
 486<i>P</i>2<sub>1</sub>/<i>c</i></td>
 487<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation</td>
 488</tr>
 489
 490<tr>
 491<td width="50%" class="tabledata"><i>a</i> = 4.1981 (1) �</td>
 492<td width="50%" class="tabledata">� = 5.32 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 493</tr>
 494
 495<tr>
 496<td width="50%" class="tabledata"><i>b</i> = 14.6190 (3)
 497</td>
 498<td width="50%" class="tabledata"><i>T</i> = 100 K</td>
 499</tr>
 500
 501<tr>
 502<td width="50%" class="tabledata"><i>c</i> = 12.8861 (3)
 503</td>
 504<td width="50%" class="tabledata">0.51 � 0.07 � 0.05
 505mm</td>
 506</tr>
 507
 508<tr>
 509<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 104.751 (2)�</td>
 510<td width="50%" class="tabledata"/>
 511</tr>
 512</table>
 513
 514<!-- endtabledatatable -->
 515</div>
 516
 517<!-- endtablewrapcrystaldatashortdiv -->
 518<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 519collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 520<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 521<colgroup span="2">
 522<col width="50%"/>
 523<col width="50%"/></colgroup>
 524
 525<tr>
 526<td width="50%" class="tabledata">Bruker SMART APEXII CCD
 527area-detector<br/>
 528diffractometer</td>
 529<td width="50%" class="tabledata">2631 independent reflections</td>
 530</tr>
 531
 532<tr>
 533<td width="50%" class="tabledata">Absorption correction:
 534multi-scan<br/>
 535(SADABS; Bruker, 2005)</td>
 536<td width="50%" class="tabledata">1907 reflections with <i>I</i>
 537&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 538</tr>
 539
 540<tr>
 541<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.172,
 542<i>T</i><sub>max</sub> = 0.770</td>
 543<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 5440.050</td>
 545</tr>
 546
 547<tr>
 548<td width="50%" class="tabledata">19361 measured reflections</td>
 549<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
 55032.0�</td>
 551</tr>
 552</table>
 553
 554<!-- endtabledatatable -->
 555</div>
 556
 557<!-- endtablewrapdatacollectionshortdiv -->
 558<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 559<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 560<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 561<colgroup span="2">
 562<col width="50%"/>
 563<col width="50%"/></colgroup>
 564
 565<tr>
 566<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 567&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 5680.040</td>
 569<td width="50%" class="tabledata">H-atom parameters
 570constrained</td>
 571</tr>
 572
 573<tr>
 574<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 5750.100</td>
 576<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.40 e
 577<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 578</tr>
 579
 580<tr>
 581<td width="50%" class="tabledata"><i>S</i> = 1.05</td>
 582<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.86 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 583</tr>
 584
 585<tr>
 586<td width="50%" class="tabledata">2631 reflections</td>
 587<td width="50%" class="tabledata">Absolute structure: ?</td>
 588</tr>
 589
 590<tr>
 591<td width="50%" class="tabledata">100 parameters</td>
 592<td width="50%" class="tabledata">Flack parameter: ?</td>
 593</tr>
 594
 595<tr>
 596<td width="50%" class="tabledata">0 restraints</td>
 597<td width="50%" class="tabledata">Rogers parameter: ?</td>
 598</tr>
 599</table>
 600
 601<!-- endtabledatatable -->
 602</div>
 603
 604<!-- endtablewraprefinementdatashortdiv -->
 605<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
 606details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 607<table style="table-layout:fixed" width="100%" class="tabledata">
 608<tr>
 609<td class="tabledata">
 610<p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
 611dihedral angle between two l.s. planes) are estimated using the
 612full covariance matrix. The cell e.s.d.'s are taken into
 613account individually in the estimation of e.s.d.'s in
 614distances, angles and torsion angles; correlations between
 615e.s.d.'s in cell parameters are only used when they are defined
 616by crystal symmetry. An approximate (isotropic) treatment of cell
 617e.s.d.'s is used for estimating e.s.d.'s involving l.s.
 618planes.</p>
 619</td>
 620</tr>
 621
 622<tr>
 623<td class="tabledata">
 624<p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
 625ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
 626goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
 627conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
 628<i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
 629threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
 630used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
 631not relevant to the choice of reflections for refinement.
 632<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
 633about twice as large as those based on <i>F</i>, and <i>R</i>-
 634factors based on ALL data will be even larger.</p>
 635</td>
 636</tr>
 637</table>
 638</div>
 639
 640<!-- endspecialdetailsdiv -->
 641<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
 642equivalent isotropic displacement parameters
 643(�<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
 644<!-- endtoplinkspan -->
 645<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 646<tr>
 647<td class="tabledata"/>
 648<td class="tabledata"><i>x</i></td>
 649<td class="tabledata"><i>y</i></td>
 650<td class="tabledata"><i>z</i></td>
 651<td class="tabledata">
 652<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
 653<td class="tabledata"/>
 654</tr>
 655
 656<tr>
 657<td class="tabledata">Br1</td>
 658<td class="tabledata"><span style="font-family:Times">?</span>0.74079 (7)</td>
 659<td class="tabledata"><span style="font-family:Times">?</span>0.51485 (2)</td>
 660<td class="tabledata">0.18481 (2)</td>
 661<td class="tabledata">0.02329 (11)</td>
 662<td class="tabledata"/>
 663</tr>
 664
 665<tr>
 666<td class="tabledata">F1</td>
 667<td class="tabledata"><span style="font-family:Times">?</span>0.0347 (4)</td>
 668<td class="tabledata"><span style="font-family:Times">?</span>0.22639 (11)</td>
 669<td class="tabledata">0.31348 (12)</td>
 670<td class="tabledata">0.0267 (4)</td>
 671<td class="tabledata"/>
 672</tr>
 673
 674<tr>
 675<td class="tabledata">N1</td>
 676<td class="tabledata"><span style="font-family:Times">?</span>0.0960 (6)</td>
 677<td class="tabledata"><span style="font-family:Times">?</span>0.12204 (15)</td>
 678<td class="tabledata">0.01873 (19)</td>
 679<td class="tabledata">0.0192 (5)</td>
 680<td class="tabledata"/>
 681</tr>
 682
 683<tr>
 684<td class="tabledata">C1</td>
 685<td class="tabledata"><span style="font-family:Times">?</span>0.2112 (7)</td>
 686<td class="tabledata"><span style="font-family:Times">?</span>0.27577 (19)</td>
 687<td class="tabledata">0.2280 (2)</td>
 688<td class="tabledata">0.0199 (5)</td>
 689<td class="tabledata"/>
 690</tr>
 691
 692<tr>
 693<td class="tabledata">C2</td>
 694<td class="tabledata"><span style="font-family:Times">?</span>0.3675 (7)</td>
 695<td class="tabledata"><span style="font-family:Times">?</span>0.35336 (19)</td>
 696<td class="tabledata">0.2493 (2)</td>
 697<td class="tabledata">0.0206 (6)</td>
 698<td class="tabledata"/>
 699</tr>
 700
 701<tr>
 702<td class="tabledata">H2A</td>
 703<td class="tabledata"><span style="font-family:Times">?</span>0.3576</td>
 704<td class="tabledata"><span style="font-family:Times">?</span>0.3716</td>
 705<td class="tabledata">0.3192</td>
 706<td class="tabledata">0.025*</td>
 707<td class="tabledata"/>
 708</tr>
 709
 710<tr>
 711<td class="tabledata">C3</td>
 712<td class="tabledata"><span style="font-family:Times">?</span>0.5404 (7)</td>
 713<td class="tabledata"><span style="font-family:Times">?</span>0.40314 (18)</td>
 714<td class="tabledata">0.1619 (2)</td>
 715<td class="tabledata">0.0181 (5)</td>
 716<td class="tabledata"/>
 717</tr>
 718
 719<tr>
 720<td class="tabledata">C4</td>
 721<td class="tabledata"><span style="font-family:Times">?</span>0.5632 (7)</td>
 722<td class="tabledata"><span style="font-family:Times">?</span>0.37558 (19)</td>
 723<td class="tabledata">0.0569 (2)</td>
 724<td class="tabledata">0.0215 (6)</td>
 725<td class="tabledata"/>
 726</tr>
 727
 728<tr>
 729<td class="tabledata">H4A</td>
 730<td class="tabledata"><span style="font-family:Times">?</span>0.6819</td>
 731<td class="tabledata"><span style="font-family:Times">?</span>0.4099</td>
 732<td class="tabledata"><span style="font-family:Times">?</span>0.0009</td>
 733<td class="tabledata">0.026*</td>
 734<td class="tabledata"/>
 735</tr>
 736
 737<tr>
 738<td class="tabledata">C5</td>
 739<td class="tabledata"><span style="font-family:Times">?</span>0.4047 (7)</td>
 740<td class="tabledata"><span style="font-family:Times">?</span>0.29567 (19)</td>
 741<td class="tabledata">0.0405 (2)</td>
 742<td class="tabledata">0.0208 (6)</td>
 743<td class="tabledata"/>
 744</tr>
 745
 746<tr>
 747<td class="tabledata">H5A</td>
 748<td class="tabledata"><span style="font-family:Times">?</span>0.4212</td>
 749<td class="tabledata"><span style="font-family:Times">?</span>0.2761</td>
 750<td class="tabledata"><span style="font-family:Times">?</span>0.0293</td>
 751<td class="tabledata">0.025*</td>
 752<td class="tabledata"/>
 753</tr>
 754
 755<tr>
 756<td class="tabledata">C6</td>
 757<td class="tabledata"><span style="font-family:Times">?</span>0.2210 (6)</td>
 758<td class="tabledata"><span style="font-family:Times">?</span>0.24370 (18)</td>
 759<td class="tabledata">0.1260 (2)</td>
 760<td class="tabledata">0.0174 (5)</td>
 761<td class="tabledata"/>
 762</tr>
 763
 764<tr>
 765<td class="tabledata">C7</td>
 766<td class="tabledata"><span style="font-family:Times">?</span>0.0381 (6)</td>
 767<td class="tabledata"><span style="font-family:Times">?</span>0.16150 (18)</td>
 768<td class="tabledata">0.1090 (2)</td>
 769<td class="tabledata">0.0182 (5)</td>
 770<td class="tabledata"/>
 771</tr>
 772
 773<tr>
 774<td class="tabledata">H7A</td>
 775<td class="tabledata">0.1239</td>
 776<td class="tabledata"><span style="font-family:Times">?</span>0.1380</td>
 777<td class="tabledata">0.1659</td>
 778<td class="tabledata">0.022*</td>
 779<td class="tabledata"/>
 780</tr>
 781
 782<tr>
 783<td class="tabledata">C8</td>
 784<td class="tabledata">0.1076 (7)</td>
 785<td class="tabledata"><span style="font-family:Times">?</span>0.04254 (19)</td>
 786<td class="tabledata">0.0114 (2)</td>
 787<td class="tabledata">0.0208 (5)</td>
 788<td class="tabledata"/>
 789</tr>
 790
 791<tr>
 792<td class="tabledata">H8A</td>
 793<td class="tabledata">0.2171</td>
 794<td class="tabledata"><span style="font-family:Times">?</span>0.0516</td>
 795<td class="tabledata"><span style="font-family:Times">?</span>0.0456</td>
 796<td class="tabledata">0.025*</td>
 797<td class="tabledata"/>
 798</tr>
 799
 800<tr>
 801<td class="tabledata">H8B</td>
 802<td class="tabledata">0.2750</td>
 803<td class="tabledata"><span style="font-family:Times">?</span>0.0349</td>
 804<td class="tabledata">0.0783</td>
 805<td class="tabledata">0.025*</td>
 806<td class="tabledata"/>
 807</tr>
 808</table>
 809</div>
 810
 811<!-- endtablewrapcoordsdiv -->
 812<div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
 813displacement parameters (�<sup>2</sup>)</span>
 814<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 815<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 816<tr>
 817<td class="tabledata"/>
 818<td class="tabledata"><i>U</i><sup>11</sup></td>
 819<td class="tabledata"><i>U</i><sup>22</sup></td>
 820<td class="tabledata"><i>U</i><sup>33</sup></td>
 821<td class="tabledata"><i>U</i><sup>12</sup></td>
 822<td class="tabledata"><i>U</i><sup>13</sup></td>
 823<td class="tabledata"><i>U</i><sup>23</sup></td>
 824</tr>
 825
 826<tr>
 827<td class="tabledata">Br1</td>
 828<td class="tabledata">0.02442 (16)</td>
 829<td class="tabledata">0.01848 (15)</td>
 830<td class="tabledata">0.02622 (17)</td>
 831<td class="tabledata"><span style="font-family:Times">?</span>0.00289 (11)</td>
 832<td class="tabledata">0.00507 (11)</td>
 833<td class="tabledata">0.00316 (11)</td>
 834</tr>
 835
 836<tr>
 837<td class="tabledata">F1</td>
 838<td class="tabledata">0.0383 (10)</td>
 839<td class="tabledata">0.0214 (9)</td>
 840<td class="tabledata">0.0173 (8)</td>
 841<td class="tabledata"><span style="font-family:Times">?</span>0.0032 (7)</td>
 842<td class="tabledata">0.0014 (7)</td>
 843<td class="tabledata"><span style="font-family:Times">?</span>0.0029 (6)</td>
 844</tr>
 845
 846<tr>
 847<td class="tabledata">N1</td>
 848<td class="tabledata">0.0213 (11)</td>
 849<td class="tabledata">0.0165 (11)</td>
 850<td class="tabledata">0.0209 (11)</td>
 851<td class="tabledata"><span style="font-family:Times">?</span>0.0001 (9)</td>
 852<td class="tabledata">0.0072 (9)</td>
 853<td class="tabledata">0.0004 (9)</td>
 854</tr>
 855
 856<tr>
 857<td class="tabledata">C1</td>
 858<td class="tabledata">0.0220 (13)</td>
 859<td class="tabledata">0.0195 (14)</td>
 860<td class="tabledata">0.0163 (12)</td>
 861<td class="tabledata">0.0024 (10)</td>
 862<td class="tabledata">0.0015 (10)</td>
 863<td class="tabledata"><span style="font-family:Times">?</span>0.0035 (10)</td>
 864</tr>
 865
 866<tr>
 867<td class="tabledata">C2</td>
 868<td class="tabledata">0.0261 (14)</td>
 869<td class="tabledata">0.0187 (13)</td>
 870<td class="tabledata">0.0168 (13)</td>
 871<td class="tabledata">0.0035 (10)</td>
 872<td class="tabledata">0.0051 (11)</td>
 873<td class="tabledata">0.0018 (10)</td>
 874</tr>
 875
 876<tr>
 877<td class="tabledata">C3</td>
 878<td class="tabledata">0.0191 (12)</td>
 879<td class="tabledata">0.0153 (12)</td>
 880<td class="tabledata">0.0209 (13)</td>
 881<td class="tabledata"><span style="font-family:Times">?</span>0.0006 (9)</td>
 882<td class="tabledata">0.0066 (10)</td>
 883<td class="tabledata">0.0012 (10)</td>
 884</tr>
 885
 886<tr>
 887<td class="tabledata">C4</td>
 888<td class="tabledata">0.0221 (13)</td>
 889<td class="tabledata">0.0231 (14)</td>
 890<td class="tabledata">0.0187 (13)</td>
 891<td class="tabledata"><span style="font-family:Times">?</span>0.0001 (11)</td>
 892<td class="tabledata">0.0042 (11)</td>
 893<td class="tabledata"><span style="font-family:Times">?</span>0.0006 (11)</td>
 894</tr>
 895
 896<tr>
 897<td class="tabledata">C5</td>
 898<td class="tabledata">0.0231 (13)</td>
 899<td class="tabledata">0.0197 (13)</td>
 900<td class="tabledata">0.0185 (13)</td>
 901<td class="tabledata">0.0003 (10)</td>
 902<td class="tabledata">0.0034 (11)</td>
 903<td class="tabledata">0.0022 (10)</td>
 904</tr>
 905
 906<tr>
 907<td class="tabledata">C6</td>
 908<td class="tabledata">0.0192 (13)</td>
 909<td class="tabledata">0.0142 (12)</td>
 910<td class="tabledata">0.0196 (13)</td>
 911<td class="tabledata">0.0031 (9)</td>
 912<td class="tabledata">0.0064 (10)</td>
 913<td class="tabledata">0.0015 (10)</td>
 914</tr>
 915
 916<tr>
 917<td class="tabledata">C7</td>
 918<td class="tabledata">0.0182 (12)</td>
 919<td class="tabledata">0.0151 (12)</td>
 920<td class="tabledata">0.0210 (13)</td>
 921<td class="tabledata">0.0016 (9)</td>
 922<td class="tabledata">0.0042 (10)</td>
 923<td class="tabledata"><span style="font-family:Times">?</span>0.0022 (10)</td>
 924</tr>
 925
 926<tr>
 927<td class="tabledata">C8</td>
 928<td class="tabledata">0.0178 (12)</td>
 929<td class="tabledata">0.0194 (12)</td>
 930<td class="tabledata">0.0251 (14)</td>
 931<td class="tabledata"><span style="font-family:Times">?</span>0.0027 (10)</td>
 932<td class="tabledata">0.0055 (10)</td>
 933<td class="tabledata"><span style="font-family:Times">?</span>0.0026 (11)</td>
 934</tr>
 935</table>
 936</div>
 937
 938<!-- endtablewrapadpsdiv -->
 939<div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
 940parameters (�, �)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
 941<!-- endtoplinkspan --><!-- startgeom -->
 942<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 943<colgroup span="4">
 944<col width="30%"/>
 945<col width="20%"/>
 946<col width="30%"/>
 947<col width="20%"/></colgroup>
 948
 949<tr>
 950<td width="30%" class="tabledata">Br1-C3</td>
 951<td width="20%" class="tabledata">1.895�(3)</td>
 952<td width="30%" class="tabledata">C4-C5</td>
 953<td width="20%" class="tabledata">1.387�(4)</td>
 954</tr>
 955
 956<tr>
 957<td width="30%" class="tabledata">F1-C1</td>
 958<td width="20%" class="tabledata">1.366�(3)</td>
 959<td width="30%" class="tabledata">C4-H4A</td>
 960<td width="20%" class="tabledata">0.9300</td>
 961</tr>
 962
 963<tr>
 964<td width="30%" class="tabledata">N1-C7</td>
 965<td width="20%" class="tabledata">1.265�(3)</td>
 966<td width="30%" class="tabledata">C5-C6</td>
 967<td width="20%" class="tabledata">1.398�(4)</td>
 968</tr>
 969
 970<tr>
 971<td width="30%" class="tabledata">N1-C8</td>
 972<td width="20%" class="tabledata">1.460�(4)</td>
 973<td width="30%" class="tabledata">C5-H5A</td>
 974<td width="20%" class="tabledata">0.9300</td>
 975</tr>
 976
 977<tr>
 978<td width="30%" class="tabledata">C1-C2</td>
 979<td width="20%" class="tabledata">1.373�(4)</td>
 980<td width="30%" class="tabledata">C6-C7</td>
 981<td width="20%" class="tabledata">1.472�(4)</td>
 982</tr>
 983
 984<tr>
 985<td width="30%" class="tabledata">C1-C6</td>
 986<td width="20%" class="tabledata">1.387�(4)</td>
 987<td width="30%" class="tabledata">C7-H7A</td>
 988<td width="20%" class="tabledata">0.9300</td>
 989</tr>
 990
 991<tr>
 992<td width="30%" class="tabledata">C2-C3</td>
 993<td width="20%" class="tabledata">1.382�(4)</td>
 994<td width="30%" class="tabledata">C8-C8<sup>i</sup></td>
 995<td width="20%" class="tabledata">1.521�(6)</td>
 996</tr>
 997
 998<tr>
 999<td width="30%" class="tabledata">C2-H2A</td>
1000<td width="20%" class="tabledata">0.9300</td>
1001<td width="30%" class="tabledata">C8-H8A</td>
1002<td width="20%" class="tabledata">0.9700</td>
1003</tr>
1004
1005<tr>
1006<td width="30%" class="tabledata">C3-C4</td>
1007<td width="20%" class="tabledata">1.391�(4)</td>
1008<td width="30%" class="tabledata">C8-H8B</td>
1009<td width="20%" class="tabledata">0.9700</td>
1010</tr>
1011
1012<tr>
1013<td width="25%" class="tabledata"/>
1014<td width="25%" class="tabledata"/>
1015<td width="25%" class="tabledata"/>
1016<td width="25%" class="tabledata"/>
1017</tr>
1018
1019<tr>
1020<td width="30%" class="tabledata">C7-N1-C8</td>
1021<td width="20%" class="tabledata">116.3�(2)</td>
1022<td width="30%" class="tabledata">C4-C5-H5A</td>
1023<td width="20%" class="tabledata">119.1</td>
1024</tr>
1025
1026<tr>
1027<td width="30%" class="tabledata">F1-C1-C2</td>
1028<td width="20%" class="tabledata">117.7�(2)</td>
1029<td width="30%" class="tabledata">C6-C5-H5A</td>
1030<td width="20%" class="tabledata">119.1</td>
1031</tr>
1032
1033<tr>
1034<td width="30%" class="tabledata">F1-C1-C6</td>
1035<td width="20%" class="tabledata">117.7�(2)</td>
1036<td width="30%" class="tabledata">C1-C6-C5</td>
1037<td width="20%" class="tabledata">116.2�(2)</td>
1038</tr>
1039
1040<tr>
1041<td width="30%" class="tabledata">C2-C1-C6</td>
1042<td width="20%" class="tabledata">124.6�(3)</td>
1043<td width="30%" class="tabledata">C1-C6-C7</td>
1044<td width="20%" class="tabledata">121.8�(2)</td>
1045</tr>
1046
1047<tr>
1048<td width="30%" class="tabledata">C1-C2-C3</td>
1049<td width="20%" class="tabledata">116.8�(3)</td>
1050<td width="30%" class="tabledata">C5-C6-C7</td>
1051<td width="20%" class="tabledata">122.0�(2)</td>
1052</tr>
1053
1054<tr>
1055<td width="30%" class="tabledata">C1-C2-H2A</td>
1056<td width="20%" class="tabledata">121.6</td>
1057<td width="30%" class="tabledata">N1-C7-C6</td>
1058<td width="20%" class="tabledata">121.6�(2)</td>
1059</tr>
1060
1061<tr>
1062<td width="30%" class="tabledata">C3-C2-H2A</td>
1063<td width="20%" class="tabledata">121.6</td>
1064<td width="30%" class="tabledata">N1-C7-H7A</td>
1065<td width="20%" class="tabledata">119.2</td>
1066</tr>
1067
1068<tr>
1069<td width="30%" class="tabledata">C2-C3-C4</td>
1070<td width="20%" class="tabledata">122.2�(2)</td>
1071<td width="30%" class="tabledata">C6-C7-H7A</td>
1072<td width="20%" class="tabledata">119.2</td>
1073</tr>
1074
1075<tr>
1076<td width="30%" class="tabledata">C2-C3-Br1</td>
1077<td width="20%" class="tabledata">119.2�(2)</td>
1078<td width="30%" class="tabledata">N1-C8-C8<sup>i</sup></td>
1079<td width="20%" class="tabledata">109.6�(3)</td>
1080</tr>
1081
1082<tr>
1083<td width="30%" class="tabledata">C4-C3-Br1</td>
1084<td width="20%" class="tabledata">118.6�(2)</td>
1085<td width="30%" class="tabledata">N1-C8-H8A</td>
1086<td width="20%" class="tabledata">109.8</td>
1087</tr>
1088
1089<tr>
1090<td width="30%" class="tabledata">C5-C4-C3</td>
1091<td width="20%" class="tabledata">118.4�(3)</td>
1092<td width="30%" class="tabledata">C8<sup>i</sup>-C8-H8A</td>
1093<td width="20%" class="tabledata">109.8</td>
1094</tr>
1095
1096<tr>
1097<td width="30%" class="tabledata">C5-C4-H4A</td>
1098<td width="20%" class="tabledata">120.8</td>
1099<td width="30%" class="tabledata">N1-C8-H8B</td>
1100<td width="20%" class="tabledata">109.8</td>
1101</tr>
1102
1103<tr>
1104<td width="30%" class="tabledata">C3-C4-H4A</td>
1105<td width="20%" class="tabledata">120.8</td>
1106<td width="30%" class="tabledata">C8<sup>i</sup>-C8-H8B</td>
1107<td width="20%" class="tabledata">109.8</td>
1108</tr>
1109
1110<tr>
1111<td width="30%" class="tabledata">C4-C5-C6</td>
1112<td width="20%" class="tabledata">121.9�(3)</td>
1113<td width="30%" class="tabledata">H8A-C8-H8B</td>
1114<td width="20%" class="tabledata">108.2</td>
1115</tr>
1116
1117<tr>
1118<td width="25%" class="tabledata"/>
1119<td width="25%" class="tabledata"/>
1120<td width="25%" class="tabledata"/>
1121<td width="25%" class="tabledata"/>
1122</tr>
1123
1124<tr>
1125<td width="30%" class="tabledata">F1-C1-C2-C3</td>
1126<td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.0�(2)</td>
1127<td width="30%" class="tabledata">F1-C1-C6-C7</td>
1128<td width="20%" class="tabledata">2.4�(4)</td>
1129</tr>
1130
1131<tr>
1132<td width="30%" class="tabledata">C6-C1-C2-C3</td>
1133<td width="20%" class="tabledata">1.3�(4)</td>
1134<td width="30%" class="tabledata">C2-C1-C6-C7</td>
1135<td width="20%" class="tabledata"><span style="font-family:Times">?</span>177.9�(3)</td>
1136</tr>
1137
1138<tr>
1139<td width="30%" class="tabledata">C1-C2-C3-C4</td>
1140<td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.5�(4)</td>
1141<td width="30%" class="tabledata">C4-C5-C6-C1</td>
1142<td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.1�(4)</td>
1143</tr>
1144
1145<tr>
1146<td width="30%" class="tabledata">C1-C2-C3-Br1</td>
1147<td width="20%" class="tabledata">176.3�(2)</td>
1148<td width="30%" class="tabledata">C4-C5-C6-C7</td>
1149<td width="20%" class="tabledata">176.7�(3)</td>
1150</tr>
1151
1152<tr>
1153<td width="30%" class="tabledata">C2-C3-C4-C5</td>
1154<td width="20%" class="tabledata">0.4�(4)</td>
1155<td width="30%" class="tabledata">C8-N1-C7-C6</td>
1156<td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.5�(2)</td>
1157</tr>
1158
1159<tr>
1160<td width="30%" class="tabledata">Br1-C3-C4-C5</td>
1161<td width="20%" class="tabledata"><span style="font-family:Times">?</span>177.4�(2)</td>
1162<td width="30%" class="tabledata">C1-C6-C7-N1</td>
1163<td width="20%" class="tabledata"><span style="font-family:Times">?</span>165.9�(3)</td>
1164</tr>
1165
1166<tr>
1167<td width="30%" class="tabledata">C3-C4-C5-C6</td>
1168<td width="20%" class="tabledata">1.0�(4)</td>
1169<td width="30%" class="tabledata">C5-C6-C7-N1</td>
1170<td width="20%" class="tabledata">16.4�(4)</td>
1171</tr>
1172
1173<tr>
1174<td width="30%" class="tabledata">F1-C1-C6-C5</td>
1175<td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.8�(2)</td>
1176<td width="30%" class="tabledata">C7-N1-C8-C8<sup>i</sup></td>
1177<td width="20%" class="tabledata"><span style="font-family:Times">?</span>115.8�(3)</td>
1178</tr>
1179
1180<tr>
1181<td width="30%" class="tabledata">C2-C1-C6-C5</td>
1182<td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.1�(4)</td>
1183<td width="30%" class="tabledata"/>
1184<td width="20%" class="tabledata"/>
1185</tr>
1186</table>
1187
1188<table style="table-layout:fixed" width="100%" class="noborder">
1189<tr>
1190<td class="tabledata">Symmetry codes: (i) ?<i>x</i>,
1191?<i>y</i>, ?<i>z</i>.</td>
1192</tr>
1193</table>
1194</div>
1195
1196<!-- endtablewrapgeomlongdiv -->
1197<div class="tablewraphbondslong"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3">Hydrogen-bond geometry (�, �)</span>
1198<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
1199<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1200<colgroup span="5">
1201<col width="40%"/>
1202<col width="15%"/>
1203<col width="15%"/>
1204<col width="15%"/>
1205<col width="15%"/></colgroup>
1206
1207<tr>
1208<td width="40%" class="tabledata">
1209<i>D</i>-H���<i>A</i></td>
1210<td width="15%" class="tabledata"><i>D</i>-H</td>
1211<td width="15%" class="tabledata">H���<i>A</i></td>
1212<td width="15%" class="tabledata">
1213<i>D</i>���<i>A</i></td>
1214<td width="15%" class="tabledata">
1215<i>D</i>-H���<i>A</i></td>
1216</tr>
1217
1218<tr>
1219<td width="40%" class="tabledata">
1220C2-H2A���N1<sup>ii</sup></td>
1221<td width="15%" class="tabledata">0.93</td>
1222<td width="15%" class="tabledata">2.53</td>
1223<td width="15%" class="tabledata">3.386�(3)</td>
1224<td width="15%" class="tabledata">154.</td>
1225</tr>
1226</table>
1227
1228<table style="table-layout:fixed" width="100%" class="noborder">
1229<tr>
1230<td class="tabledata">Symmetry codes: (ii) <i>x</i>,
1231?<i>y</i>?1/2, <i>z</i>+1/2.</td>
1232</tr>
1233</table>
1234</div>
1235
1236<!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp -->
1237<!-- startgeom --><!-- endgeom -->
1238<div class="tablewraphbondsshort"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
1239Hydrogen-bond geometry (�, �)</span>
1240<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
1241<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1242<colgroup span="5">
1243<col width="40%"/>
1244<col width="15%"/>
1245<col width="15%"/>
1246<col width="15%"/>
1247<col width="15%"/></colgroup>
1248
1249<tr>
1250<td width="40%" class="tabledata">
1251<i>D</i>-H���<i>A</i></td>
1252<td width="15%" class="tabledata"><i>D</i>-H</td>
1253<td width="15%" class="tabledata">H���<i>A</i></td>
1254<td width="15%" class="tabledata">
1255<i>D</i>���<i>A</i></td>
1256<td width="15%" class="tabledata">
1257<i>D</i>-H���<i>A</i></td>
1258</tr>
1259
1260<tr>
1261<td width="40%" class="tabledata">
1262C2-H2A���N1<sup>i</sup></td>
1263<td width="15%" class="tabledata">0.93</td>
1264<td width="15%" class="tabledata">2.53</td>
1265<td width="15%" class="tabledata">3.386�(3)</td>
1266<td width="15%" class="tabledata">154.</td>
1267</tr>
1268</table>
1269
1270<table style="table-layout:fixed" width="100%" class="noborder">
1271<tr>
1272<td class="tabledata">Symmetry codes: (i) <i>x</i>,
1273?<i>y</i>?1/2, <i>z</i>+1/2.</td>
1274</tr>
1275</table>
1276</div>
1277
1278<!-- endtablewraphbondsshortdiv -->
1279</div>
1280
1281<!-- enddatablockdiv --><a id="extratables" name="extratables"/>
1282
1283
1284<div class="acknowledgements"><a id="acknowledgements" name="acknowledgements"/> 
1285
1286<div class="heading2">Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
1287</div>
1288
1289<!-- endheading2div -->
1290<p>HKF and RK thank the Malaysian Government and Universiti Sains
1291Malaysia for the Science Fund grant No. 305/PFIZIK/613312. RK
1292thanks Universiti Sains Malaysia for the award of a post-doctoral
1293research fellowship.</p>
1294</div>
1295
1296<!-- endacknowledgementsdiv -->
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
1299<!-- endreferencesdiv -->
1300<div class="publreferences"><a id="publreferences" name="publreferences"/> 
1301
1302<div class="heading2">References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
1303</div>
1304
1305<!-- endheading2div -->
1306<p>Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A.
1307G. &amp; Taylor, R. (1987). <i>J. Chem. Soc. Perkin Trans. 2</i>,
1308pp. S1-S19.<br/>
1309<br/>
1310Brammer, L., Espallargas, M. E. &amp; Adams, H. (2003).
1311<i>CrystEngComm</i>, <b>5</b>, 343-345.<br/>
1312<br/>
1313Bruker (2005). <i>APEX2</i>, <i>SAINT</i> and <i>SADABS</i>. Bruker
1314AXS Inc., Madison, Wisconsin, USA.<br/>
1315<br/>
1316Calligaris, M. &amp; Randaccio, L. (1987). <i>Comprehensive
1317Coordination Chemistry</i>, Vol. 2, edited by G. Wilkinson, pp.
1318715-738. London: Pergamon.<br/>
1319<br/>
1320Fun, H.-K., Kargar, H. &amp; Kia, R. (2008). <i>Acta Cryst.</i>
1321E<b>64</b>, o1894.<br/>
1322<br/>
1323Fun, H.-K. &amp; Kia, R. (2008<i>a</i>). <i>Acta Cryst.</i>
1324E<b>64</b>, o1722-o1723.<br/>
1325<br/>
1326Fun, H.-K. &amp; Kia, R. (2008<i>b</i>). <i>Acta Cryst.</i>
1327E<b>64</b>, o1870-o1871.<br/>
1328<br/>
1329Fun, H.-K. &amp; Kia, R. (2008<i>c</i>). <i>Acta Cryst.</i>,
1330E<b>64</b>, submitted <b>[CV2444]</b>.<br/>
1331<br/>
1332Hou, B., Friedman, N., Ruhman, S., Sheves, M. &amp; Ottolenghi, M.
1333(2001). <i>J. Phys. Chem. B</i>, <b>105</b>, 7042-7048.<br/>
1334<br/>
1335Pal, S., Barik, A. K., Gupta, S., Hazra, A., Kar, S. K., Peng,
1336S.-M., Lee, G.-H., Butcher, R. J., El Fallah, M. S. &amp; Ribas, J.
1337(2005). <i>Inorg. Chem.</i> <b>44</b>, 3880-3889.<br/>
1338<br/>
1339Ramasubbu, N., Parthasathy, R. &amp; Murry-Rust, P. (1986). <i>J.
1340Am. Chem. Soc.</i> <b>108</b>, 4308-4314.<br/>
1341<br/>
1342Ren, S., wang, R., Komatsu, K., Bonaz-Krause, P., Zyrianov, Y.,
1343McKenna, C. E., Csipke, C., Tokes, Z. A. &amp; Lien, E. J. (2002).
1344<i>J. Med. Chem.</i> <b>45</b>, 410-419.<br/>
1345<br/>
1346Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>,
1347112-122.<br/>
1348<br/>
1349Spek, A. L. (2003). <i>J. Appl. Cryst.</i> <b>36</b>, 7-13.<br/>
1350<br/>
1351</p>
1352</div>
1353
1354<!-- endpublreferencesdiv -->
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1401</html>