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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="./bi2304.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2304sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2304sup1&amp;Qmime=cif">
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  44
  45<p class="scheme"><img src="./bi2304contents.gif" alt="bi2304 scheme"/></p>
  46
  47<div class="bibline">
  48<p><i>Acta Cryst.</i> (2008). E<b>64</b>,
  49m1412����[ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808033011">doi:10.1107/S1600536808033011</a>
  50]</p>
  51</div>
  52
  53<h3>Bis(4,4'-methylenedicyclohexylaminium) <img alt="[mu]" border="0" src="/logos/entities/mu_rmgif.gif"/>-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)]
  54tetrahydrate</h3>
  55
  56<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Hsu,%20C.-Y.">
  57C.-Y. Hsu</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Yeh,%20C.-W.">
  58C.-W. Yeh</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wu,%20C.-P.">
  59C.-P. Wu</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Lin,%20C.-H.">
  60C.-H. Lin</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Chen,%20J.-D.">
  61J.-D. Chen</a></h3>
  62
  63<div class="abstract"><a id="abstract" name="abstract"/> 
  64
  65<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  66</div>
  67
  68<!-- endheading2div -->
  69<p>The title compound, (C<span class="inf"><sub>13</sub></span>H<span class="inf"><sub>28</sub></span>N<span class="inf"><sub>2</sub></span>)<span class="inf"><sub>2</sub></span>[Zn<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>8</sub></span>H<span class="inf"><sub>4</sub></span>O<span class="inf"><sub>4</sub></span>)Cl<span class="inf"><sub>6</sub></span>]�4H<span class="inf"><sub>2</sub></span>O, was prepared by the reaction of
  70ZnCl<span class="inf"><sub>2</sub></span>�6H<span class="inf"><sub>2</sub></span>O, benzene-1,4-dicarboxylic acid and
  714,4'-diaminodicyclohexylmethane in methanol. The [Zn<span class="inf"><sub>2</sub></span>Cl<span class="inf"><sub>6</sub></span>(C<span class="inf"><sub>8</sub></span>H<span class="inf"><sub>4</sub></span>O<span class="inf"><sub>4</sub></span>)]<span class="sup"><sup>4-</sup></span> anions lie on centres of inversion
  72and comprise two ZnCl<span class="inf"><sub>3</sub></span> groups
  73bridged by benzene-1,4-dicarboxylate. In addition to N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl and
  74N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds between
  75the cations and anions, solvent water molecules form O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O and
  76O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl hydrogen bonds to give a
  77three-dimensional network.</p>
  78</div>
  79
  80<!-- endabstractdiv -->
  81<div class="contentslist">
  82<ul>
  83<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
  84
  85<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
  86
  87<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
  88
  89<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
  90
  91<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
  92
  93<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
  94
  95<li><a title="(I)" href="#chemicalname1">Bis(4,4'-methylenedicyclohexylaminium)
  96�-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)]
  97tetrahydrate</a> 
  98
  99<ul>
 100<li><a title="Crystal data" href="#crystaldata1">Crystal
 101data</a></li>
 102
 103<li><a title="Data collection" href="#datacollection1">Data
 104collection</a></li>
 105
 106<li><a title="Refinement data" href="#refinementdata1">Refinement
 107data</a></li>
 108
 109<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 110
 111<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
 112coordinates</a></li>
 113
 114<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 115
 116<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 117
 118<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 119
 120<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 121</ul>
 122</li>
 123
 124<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 125
 126<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 127</ul>
 128</div>
 129
 130<!-- endcontentslistdiv -->
 131<div class="comment"><a id="comment" name="comment"/> 
 132
 133<div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 134</div>
 135
 136<!-- endheading2div -->
 137<p>The dianion of benzene-1,4-dicarboxylic acid is an important
 138linker to bridge metal atoms which show significant chemical and
 139physical properties (Clausen <i>et al.</i>, 2005; Thirumurugan
 140&amp; Rao, 2005; Li <i>et al.</i>, 1998, 1999). Since the anions
 141contain four O atoms which are good hydrogen-bond acceptors,
 142co-crystallization with organic cations would be expected to result
 143in extensive hydrogen-bond networks. The title compound (Fig. 1)
 144contains N-H���Cl and N-H���O
 145hydrogen bonds between the cations and the anions, as well as
 146O-H���O and O-H���Cl interactions
 147formed by the lattice water molecules.</p>
 148</div>
 149
 150<!-- endcommentdiv -->
 151<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
 152
 153<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 154</div>
 155
 156<!-- endheading2div -->
 157<p>For related structures, see: Clausen <i>et al.</i> (2005);
 158Thirumurugan &amp; Rao (2005); Li <i>et al.</i> (1998, 1999).</p>
 159</div>
 160
 161<!-- endrelatedliteraturediv -->
 162<div class="experimental"><a id="experimental" name="experimental"/> 
 163
 164<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 165</div>
 166
 167<!-- endheading2div -->
 168<p>ZnCl<sub>2</sub>.6H<sub>2</sub>O (0.49 g, 2.00 mmol) was added
 169to a solution of 4,4'-diaminodicyclohexylmethane (0.21 g,1.00
 170mmol) and benzene-1,4-dicarboxylic acid (0.17 g, 1.00 mmol) in 30
 171ml MeOH. The mixture was refluxed for 24 h to yield a colorless
 172solution with some white solid. The solution was filtered and then
 173diethyl ether was added to induce precipitation. The precipitate
 174was filtered and washed by ether (3 � 10 ml), then dried under
 175reduced pressure to give a white powder. Colourless crystals were
 176obtained by slow diffusion of ether into a methanol solution of the
 177white powder over several weeks.</p>
 178</div>
 179
 180<!-- endexperimentaldiv -->
 181<div class="refinement"><a id="refinement" name="refinement"/> 
 182
 183<div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 184</div>
 185
 186<!-- endheading2div -->
 187<p>H atoms bound to C and N atoms were placed in idealized
 188positions and constrained to ride on their parent atoms, with C-H =
 1890.93-0.98 � and N-H = 0.89 �, and with
 190<i>U</i><sub>iso</sub>(H) = 1.2 or 1.5<i>U</i><sub>eq</sub>(C/N).
 191The H atoms of the water molecules were located in difference
 192Fourier maps, then constrained to ride on their parent O atom with
 193<i>U</i><sub>iso</sub>(H) = 1.5<i>U</i><sub>eq</sub>(O). The C8-C11
 194and C11-C12 bond distances were restrained to be identical with a
 195standard uncertainty of 0.02 �.</p>
 196</div>
 197
 198<!-- endrefinementdiv -->
 199<div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
 200
 201<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 202</div>
 203
 204<!-- endheading2div -->
 205<p>Data collection: <i>XSCANS</i> (Siemens, 1995); cell refinement:
 206<i>XSCANS</i> (Siemens, 1995); data reduction: <i>SHELXTL</i>
 207(Sheldrick, 2008); program(s) used to solve structure:
 208<i>SHELXS97</i> (Sheldrick, 2008); program(s) used to refine
 209structure: <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics:
 210<i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
 211for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
 212</div>
 213
 214<!-- endcomputingdetailsdiv -->
 215<div class="schemes"><a href="./bi2304scheme1.gif"/></div>
 216
 217<!-- endschemesdiv -->
 218<div class="figures"><a id="figures" name="figures"/> 
 219
 220<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 221</div>
 222
 223<!-- endheading2div -->
 224<table style="table-layout:fixed" width="100%" class="nodecs">
 225<colgroup span="2">
 226<col width="110"/>
 227<col/></colgroup>
 228
 229<tr>
 230<td class="nodecs" align="center" width="110"><a href="./bi2304fig1.html"><img width="100" src="./bi2304fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
 231<td class="nodecs" valign="middle">Fig. 1. Molecular structure of
 232the title compound with displacement ellipsoids drawn at the 30%
 233probability level for non-H atoms. The
 234[Zn<sub>2</sub>Cl<sub>6</sub>(C<sub>8</sub>H<sub>4</sub>O<sub>4</sub>)]<sup>
 2354-</sup> anion lies on a centre of inversion. Symmetry code:
 236-<i>x</i>, 1 - <i>y</i>, -<i>z</i>. </td>
 237</tr>
 238</table>
 239</div>
 240
 241<!-- endfiguresdiv -->
 242<div class="datablock1">
 243<div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Bis(4,4'-methylenedicyclohexylaminium)
 244�-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)]
 245tetrahydrate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 246</div>
 247
 248<!-- endheading2div -->
 249<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 250<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 251<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 252<colgroup span="2">
 253<col width="50%"/>
 254<col width="50%"/></colgroup>
 255
 256<tr>
 257<td width="50%" class="tabledata">
 258(C<sub>13</sub>H<sub>28</sub>N<sub>2</sub>)<sub>2</sub>[Zn<sub>2</sub>(C<sub>
 2598</sub>H<sub>4</sub>O<sub>4</sub>)Cl<sub>6</sub>]�4H<sub>2</sub>O</td>
 260<td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
 2611052</td>
 262</tr>
 263
 264<tr>
 265<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 2661004.36</td>
 267<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.430 Mg
 268m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 269</tr>
 270
 271<tr>
 272<td width="50%" class="tabledata">Monoclinic,
 273<i>P</i>2<sub>1</sub>/<i>c</i></td>
 274<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>
 275</tr>
 276
 277<tr>
 278<td width="50%" class="tabledata">Hall symbol: -P 2ybc</td>
 279<td width="50%" class="tabledata">Cell parameters from 33
 280reflections</td>
 281</tr>
 282
 283<tr>
 284<td width="50%" class="tabledata"><i>a</i> = 14.264 (3) �</td>
 285<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 5.7-12.5�</td>
 286</tr>
 287
 288<tr>
 289<td width="50%" class="tabledata"><i>b</i> = 14.202 (2) �</td>
 290<td width="50%" class="tabledata">� = 1.42 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 291</tr>
 292
 293<tr>
 294<td width="50%" class="tabledata"><i>c</i> = 11.712 (2) �</td>
 295<td width="50%" class="tabledata"><i>T</i> = 295 K</td>
 296</tr>
 297
 298<tr>
 299<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.498 (16)�</td>
 300<td width="50%" class="tabledata">Plate, colourless</td>
 301</tr>
 302
 303<tr>
 304<td width="50%" class="tabledata"><i>V</i> = 2333.0 (7)
 305<sup>3</sup></td>
 306<td width="50%" class="tabledata">0.70 � 0.40 � 0.10
 307mm</td>
 308</tr>
 309
 310<tr>
 311<td width="50%" class="tabledata"><i>Z</i> = 2</td>
 312<td width="50%" class="tabledata"/>
 313</tr>
 314</table>
 315
 316<!-- endtabledatatable -->
 317</div>
 318
 319<!-- endtablewrapcrystaldatalongdiv -->
 320<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 321collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 322<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 323<colgroup span="2">
 324<col width="50%"/>
 325<col width="50%"/></colgroup>
 326
 327<tr>
 328<td width="50%" class="tabledata">Bruker P4<br/>
 329diffractometer</td>
 330<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 3310.027</td>
 332</tr>
 333
 334<tr>
 335<td width="50%" class="tabledata">Radiation source: fine-focus
 336sealed tube</td>
 337<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
 33825.0�</td>
 339</tr>
 340
 341<tr>
 342<td width="50%" class="tabledata">Monochromator: graphite</td>
 343<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
 3442.0�</td>
 345</tr>
 346
 347<tr>
 348<td width="50%" class="tabledata"><i>T</i> = 295 K</td>
 349<td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>16?16</td>
 350</tr>
 351
 352<tr>
 353<td width="50%" class="tabledata"><span style="font-family:Times">?</span> scans</td>
 354<td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>1?16</td>
 355</tr>
 356
 357<tr>
 358<td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
 359(XSCANS; Siemens, 1995)</td>
 360<td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>1?13</td>
 361</tr>
 362
 363<tr>
 364<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.694,
 365<i>T</i><sub>max</sub> = 0.868</td>
 366<td width="50%" class="tabledata">3 standard reflections</td>
 367</tr>
 368
 369<tr>
 370<td width="50%" class="tabledata">5093 measured reflections</td>
 371<td width="50%" class="tabledata">every 97 reflections</td>
 372</tr>
 373
 374<tr>
 375<td width="50%" class="tabledata">4071 independent reflections</td>
 376<td width="50%" class="tabledata">intensity decay: none</td>
 377</tr>
 378
 379<tr>
 380<td width="50%" class="tabledata">3405 reflections with <i>I</i>
 381&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 382<td width="50%" class="tabledata"/>
 383</tr>
 384</table>
 385
 386<!-- endtabledatatable -->
 387</div>
 388
 389<!-- endtablewrapdatacollectionlongdiv -->
 390<div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 391<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 392<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 393<colgroup span="2">
 394<col width="50%"/>
 395<col width="50%"/></colgroup>
 396
 397<tr>
 398<td width="50%" class="tabledata">Refinement on
 399<i>F</i><sup>2</sup></td>
 400<td width="50%" class="tabledata">Secondary atom site location:
 401difference Fourier map</td>
 402</tr>
 403
 404<tr>
 405<td width="50%" class="tabledata">Least-squares matrix: full</td>
 406<td width="50%" class="tabledata">Hydrogen site location: inferred
 407from neighbouring sites</td>
 408</tr>
 409
 410<tr>
 411<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 412&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 4130.057</td>
 414<td width="50%" class="tabledata">H-atom parameters
 415constrained</td>
 416</tr>
 417
 418<tr>
 419<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 4200.132</td>
 421<td width="50%" class="tabledata"><i>w</i> = 1/[<span style="font-family:Times">?</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>
 4222</sup>) + (0.0344<i>P</i>)<sup>2</sup> + 8.1458<i>P</i>]<br/>
 423where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
 4242<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
 425</tr>
 426
 427<tr>
 428<td width="50%" class="tabledata"><i>S</i> = 1.05</td>
 429<td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
 4300.001</td>
 431</tr>
 432
 433<tr>
 434<td width="50%" class="tabledata">4071 reflections</td>
 435<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.10 e
 436<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 437</tr>
 438
 439<tr>
 440<td width="50%" class="tabledata">244 parameters</td>
 441<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.83 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 442</tr>
 443
 444<tr>
 445<td width="50%" class="tabledata">2 restraints</td>
 446<td width="50%" class="tabledata">Extinction correction: none</td>
 447</tr>
 448
 449<tr>
 450<td width="50%" class="tabledata">Primary atom site location:
 451structure-invariant direct methods</td>
 452<td width="50%" class="tabledata"/>
 453</tr>
 454</table>
 455
 456<!-- endtabledatatable -->
 457</div>
 458
 459<!-- endtablewraprefinementdatalongdiv -->
 460<div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 461<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 462<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 463<colgroup span="2">
 464<col width="50%"/>
 465<col width="50%"/></colgroup>
 466
 467<tr>
 468<td width="50%" class="tabledata">
 469(C<sub>13</sub>H<sub>28</sub>N<sub>2</sub>)<sub>2</sub>[Zn<sub>2</sub>(C<sub>
 4708</sub>H<sub>4</sub>O<sub>4</sub>)Cl<sub>6</sub>]�4H<sub>2</sub>O</td>
 471<td width="50%" class="tabledata"><i>V</i> = 2333.0 (7)
 472<sup>3</sup></td>
 473</tr>
 474
 475<tr>
 476<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 4771004.36</td>
 478<td width="50%" class="tabledata"><i>Z</i> = 2</td>
 479</tr>
 480
 481<tr>
 482<td width="50%" class="tabledata">Monoclinic,
 483<i>P</i>2<sub>1</sub>/<i>c</i></td>
 484<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
 485</tr>
 486
 487<tr>
 488<td width="50%" class="tabledata"><i>a</i> = 14.264 (3) �</td>
 489<td width="50%" class="tabledata">� = 1.42 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 490</tr>
 491
 492<tr>
 493<td width="50%" class="tabledata"><i>b</i> = 14.202 (2) �</td>
 494<td width="50%" class="tabledata"><i>T</i> = 295 K</td>
 495</tr>
 496
 497<tr>
 498<td width="50%" class="tabledata"><i>c</i> = 11.712 (2) �</td>
 499<td width="50%" class="tabledata">0.70 � 0.40 � 0.10
 500mm</td>
 501</tr>
 502
 503<tr>
 504<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.498 (16)�</td>
 505<td width="50%" class="tabledata"/>
 506</tr>
 507</table>
 508
 509<!-- endtabledatatable -->
 510</div>
 511
 512<!-- endtablewrapcrystaldatashortdiv -->
 513<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 514collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 515<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 516<colgroup span="2">
 517<col width="50%"/>
 518<col width="50%"/></colgroup>
 519
 520<tr>
 521<td width="50%" class="tabledata">Bruker P4<br/>
 522diffractometer</td>
 523<td width="50%" class="tabledata">3405 reflections with <i>I</i>
 524&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 525</tr>
 526
 527<tr>
 528<td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
 529(XSCANS; Siemens, 1995)</td>
 530<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 5310.027</td>
 532</tr>
 533
 534<tr>
 535<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.694,
 536<i>T</i><sub>max</sub> = 0.868</td>
 537<td width="50%" class="tabledata">3 standard reflections</td>
 538</tr>
 539
 540<tr>
 541<td width="50%" class="tabledata">5093 measured reflections</td>
 542<td width="50%" class="tabledata">every 97 reflections</td>
 543</tr>
 544
 545<tr>
 546<td width="50%" class="tabledata">4071 independent reflections</td>
 547<td width="50%" class="tabledata">intensity decay: none</td>
 548</tr>
 549</table>
 550
 551<!-- endtabledatatable -->
 552</div>
 553
 554<!-- endtablewrapdatacollectionshortdiv -->
 555<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 556<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 557<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 558<colgroup span="2">
 559<col width="50%"/>
 560<col width="50%"/></colgroup>
 561
 562<tr>
 563<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 564&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 5650.057</td>
 566<td width="50%" class="tabledata">2 restraints</td>
 567</tr>
 568
 569<tr>
 570<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 5710.132</td>
 572<td width="50%" class="tabledata">H-atom parameters
 573constrained</td>
 574</tr>
 575
 576<tr>
 577<td width="50%" class="tabledata"><i>S</i> = 1.05</td>
 578<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.10 e
 579<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 580</tr>
 581
 582<tr>
 583<td width="50%" class="tabledata">4071 reflections</td>
 584<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.83 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 585</tr>
 586
 587<tr>
 588<td width="50%" class="tabledata">244 parameters</td>
 589<td width="50%" class="tabledata"/>
 590</tr>
 591</table>
 592
 593<!-- endtabledatatable -->
 594</div>
 595
 596<!-- endtablewraprefinementdatashortdiv -->
 597<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
 598details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 599<table style="table-layout:fixed" width="100%" class="tabledata">
 600<tr>
 601<td class="tabledata">
 602<p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
 603dihedral angle between two l.s. planes) are estimated using the
 604full covariance matrix. The cell e.s.d.'s are taken into
 605account individually in the estimation of e.s.d.'s in
 606distances, angles and torsion angles; correlations between
 607e.s.d.'s in cell parameters are only used when they are defined
 608by crystal symmetry. An approximate (isotropic) treatment of cell
 609e.s.d.'s is used for estimating e.s.d.'s involving l.s.
 610planes.</p>
 611</td>
 612</tr>
 613
 614<tr>
 615<td class="tabledata">
 616<p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
 617ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
 618goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
 619conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
 620<i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
 621threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
 622used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
 623not relevant to the choice of reflections for refinement.
 624<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
 625about twice as large as those based on <i>F</i>, and <i>R</i>-
 626factors based on ALL data will be even larger.</p>
 627</td>
 628</tr>
 629</table>
 630</div>
 631
 632<!-- endspecialdetailsdiv -->
 633<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
 634equivalent isotropic displacement parameters
 635(�<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
 636<!-- endtoplinkspan -->
 637<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 638<tr>
 639<td class="tabledata"/>
 640<td class="tabledata"><i>x</i></td>
 641<td class="tabledata"><i>y</i></td>
 642<td class="tabledata"><i>z</i></td>
 643<td class="tabledata">
 644<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
 645<td class="tabledata"/>
 646</tr>
 647
 648<tr>
 649<td class="tabledata">Zn</td>
 650<td class="tabledata">0.37495 (3)</td>
 651<td class="tabledata">0.50908 (4)</td>
 652<td class="tabledata">0.23918 (5)</td>
 653<td class="tabledata">0.04083 (17)</td>
 654<td class="tabledata"/>
 655</tr>
 656
 657<tr>
 658<td class="tabledata">Cl1</td>
 659<td class="tabledata">0.48147 (11)</td>
 660<td class="tabledata">0.41661 (13)</td>
 661<td class="tabledata">0.17455 (16)</td>
 662<td class="tabledata">0.0807 (5)</td>
 663<td class="tabledata"/>
 664</tr>
 665
 666<tr>
 667<td class="tabledata">Cl2</td>
 668<td class="tabledata">0.41895 (9)</td>
 669<td class="tabledata">0.66231 (9)</td>
 670<td class="tabledata">0.22022 (11)</td>
 671<td class="tabledata">0.0522 (3)</td>
 672<td class="tabledata"/>
 673</tr>
 674
 675<tr>
 676<td class="tabledata">Cl3</td>
 677<td class="tabledata">0.37246 (11)</td>
 678<td class="tabledata">0.48512 (10)</td>
 679<td class="tabledata">0.42863 (12)</td>
 680<td class="tabledata">0.0611 (4)</td>
 681<td class="tabledata"/>
 682</tr>
 683
 684<tr>
 685<td class="tabledata">O1</td>
 686<td class="tabledata">0.2401 (2)</td>
 687<td class="tabledata">0.4944 (3)</td>
 688<td class="tabledata">0.1703 (3)</td>
 689<td class="tabledata">0.0528 (9)</td>
 690<td class="tabledata"/>
 691</tr>
 692
 693<tr>
 694<td class="tabledata">O2</td>
 695<td class="tabledata">0.2553 (2)</td>
 696<td class="tabledata">0.4968 (3)</td>
 697<td class="tabledata"><span style="font-family:Times">?</span>0.0161 (3)</td>
 698<td class="tabledata">0.0515 (8)</td>
 699<td class="tabledata"/>
 700</tr>
 701
 702<tr>
 703<td class="tabledata">O3</td>
 704<td class="tabledata">0.3060 (3)</td>
 705<td class="tabledata">0.6499 (3)</td>
 706<td class="tabledata"><span style="font-family:Times">?</span>0.1424 (4)</td>
 707<td class="tabledata">0.0829 (14)</td>
 708<td class="tabledata"/>
 709</tr>
 710
 711<tr>
 712<td class="tabledata">H3B</td>
 713<td class="tabledata">0.2830</td>
 714<td class="tabledata">0.5919</td>
 715<td class="tabledata"><span style="font-family:Times">?</span>0.1077</td>
 716<td class="tabledata">0.124*</td>
 717<td class="tabledata"/>
 718</tr>
 719
 720<tr>
 721<td class="tabledata">H3C</td>
 722<td class="tabledata">0.3735</td>
 723<td class="tabledata">0.6415</td>
 724<td class="tabledata"><span style="font-family:Times">?</span>0.1668</td>
 725<td class="tabledata">0.124*</td>
 726<td class="tabledata"/>
 727</tr>
 728
 729<tr>
 730<td class="tabledata">O4</td>
 731<td class="tabledata">0.4724 (3)</td>
 732<td class="tabledata">0.2921 (3)</td>
 733<td class="tabledata">0.5161 (3)</td>
 734<td class="tabledata">0.0663 (11)</td>
 735<td class="tabledata"/>
 736</tr>
 737
 738<tr>
 739<td class="tabledata">H4B</td>
 740<td class="tabledata">0.4531</td>
 741<td class="tabledata">0.3555</td>
 742<td class="tabledata">0.4871</td>
 743<td class="tabledata">0.099*</td>
 744<td class="tabledata"/>
 745</tr>
 746
 747<tr>
 748<td class="tabledata">H4C</td>
 749<td class="tabledata">0.4917</td>
 750<td class="tabledata">0.2894</td>
 751<td class="tabledata">0.5972</td>
 752<td class="tabledata">0.099*</td>
 753<td class="tabledata"/>
 754</tr>
 755
 756<tr>
 757<td class="tabledata">N1</td>
 758<td class="tabledata">0.3214 (3)</td>
 759<td class="tabledata">0.6947 (3)</td>
 760<td class="tabledata">0.5109 (4)</td>
 761<td class="tabledata">0.0624 (12)</td>
 762<td class="tabledata"/>
 763</tr>
 764
 765<tr>
 766<td class="tabledata">H1A</td>
 767<td class="tabledata">0.3470</td>
 768<td class="tabledata">0.6458</td>
 769<td class="tabledata">0.4802</td>
 770<td class="tabledata">0.094*</td>
 771<td class="tabledata"/>
 772</tr>
 773
 774<tr>
 775<td class="tabledata">H1B</td>
 776<td class="tabledata">0.3575</td>
 777<td class="tabledata">0.7097</td>
 778<td class="tabledata">0.5787</td>
 779<td class="tabledata">0.094*</td>
 780<td class="tabledata"/>
 781</tr>
 782
 783<tr>
 784<td class="tabledata">H1C</td>
 785<td class="tabledata">0.3179</td>
 786<td class="tabledata">0.7437</td>
 787<td class="tabledata">0.4629</td>
 788<td class="tabledata">0.094*</td>
 789<td class="tabledata"/>
 790</tr>
 791
 792<tr>
 793<td class="tabledata">N2</td>
 794<td class="tabledata"><span style="font-family:Times">?</span>0.3906 (3)</td>
 795<td class="tabledata">0.6298 (3)</td>
 796<td class="tabledata">0.0987 (4)</td>
 797<td class="tabledata">0.0495 (10)</td>
 798<td class="tabledata"/>
 799</tr>
 800
 801<tr>
 802<td class="tabledata">H2A</td>
 803<td class="tabledata"><span style="font-family:Times">?</span>0.4399</td>
 804<td class="tabledata">0.6000</td>
 805<td class="tabledata">0.1193</td>
 806<td class="tabledata">0.074*</td>
 807<td class="tabledata"/>
 808</tr>
 809
 810<tr>
 811<td class="tabledata">H2B</td>
 812<td class="tabledata"><span style="font-family:Times">?</span>0.3577</td>
 813<td class="tabledata">0.5897</td>
 814<td class="tabledata">0.0629</td>
 815<td class="tabledata">0.074*</td>
 816<td class="tabledata"/>
 817</tr>
 818
 819<tr>
 820<td class="tabledata">H2C</td>
 821<td class="tabledata"><span style="font-family:Times">?</span>0.4119</td>
 822<td class="tabledata">0.6769</td>
 823<td class="tabledata">0.0508</td>
 824<td class="tabledata">0.074*</td>
 825<td class="tabledata"/>
 826</tr>
 827
 828<tr>
 829<td class="tabledata">C1</td>
 830<td class="tabledata">0.2069 (3)</td>
 831<td class="tabledata">0.4959 (3)</td>
 832<td class="tabledata">0.0619 (4)</td>
 833<td class="tabledata">0.0392 (10)</td>
 834<td class="tabledata"/>
 835</tr>
 836
 837<tr>
 838<td class="tabledata">C2</td>
 839<td class="tabledata">0.0992 (3)</td>
 840<td class="tabledata">0.4974 (3)</td>
 841<td class="tabledata">0.0298 (4)</td>
 842<td class="tabledata">0.0365 (9)</td>
 843<td class="tabledata"/>
 844</tr>
 845
 846<tr>
 847<td class="tabledata">C3</td>
 848<td class="tabledata">0.0434 (3)</td>
 849<td class="tabledata">0.4915 (4)</td>
 850<td class="tabledata">0.1146 (4)</td>
 851<td class="tabledata">0.0447 (11)</td>
 852<td class="tabledata"/>
 853</tr>
 854
 855<tr>
 856<td class="tabledata">H3A</td>
 857<td class="tabledata">0.0724</td>
 858<td class="tabledata">0.4857</td>
 859<td class="tabledata">0.1922</td>
 860<td class="tabledata">0.054*</td>
 861<td class="tabledata"/>
 862</tr>
 863
 864<tr>
 865<td class="tabledata">C4</td>
 866<td class="tabledata"><span style="font-family:Times">?</span>0.0549 (3)</td>
 867<td class="tabledata">0.4940 (3)</td>
 868<td class="tabledata">0.0853 (4)</td>
 869<td class="tabledata">0.0425 (11)</td>
 870<td class="tabledata"/>
 871</tr>
 872
 873<tr>
 874<td class="tabledata">H4A</td>
 875<td class="tabledata"><span style="font-family:Times">?</span>0.0915</td>
 876<td class="tabledata">0.4900</td>
 877<td class="tabledata">0.1432</td>
 878<td class="tabledata">0.051*</td>
 879<td class="tabledata"/>
 880</tr>
 881
 882<tr>
 883<td class="tabledata">C5</td>
 884<td class="tabledata">0.2238 (3)</td>
 885<td class="tabledata">0.6694 (4)</td>
 886<td class="tabledata">0.5292 (5)</td>
 887<td class="tabledata">0.0494 (12)</td>
 888<td class="tabledata"/>
 889</tr>
 890
 891<tr>
 892<td class="tabledata">H5A</td>
 893<td class="tabledata">0.2286</td>
 894<td class="tabledata">0.6161</td>
 895<td class="tabledata">0.5831</td>
 896<td class="tabledata">0.059*</td>
 897<td class="tabledata"/>
 898</tr>
 899
 900<tr>
 901<td class="tabledata">C6</td>
 902<td class="tabledata">0.1788 (4)</td>
 903<td class="tabledata">0.7515 (4)</td>
 904<td class="tabledata">0.5812 (5)</td>
 905<td class="tabledata">0.0599 (14)</td>
 906<td class="tabledata"/>
 907</tr>
 908
 909<tr>
 910<td class="tabledata">H6A</td>
 911<td class="tabledata">0.2171</td>
 912<td class="tabledata">0.7677</td>
 913<td class="tabledata">0.6558</td>
 914<td class="tabledata">0.072*</td>
 915<td class="tabledata"/>
 916</tr>
 917
 918<tr>
 919<td class="tabledata">H6B</td>
 920<td class="tabledata">0.1766</td>
 921<td class="tabledata">0.8058</td>
 922<td class="tabledata">0.5306</td>
 923<td class="tabledata">0.072*</td>
 924<td class="tabledata"/>
 925</tr>
 926
 927<tr>
 928<td class="tabledata">C7</td>
 929<td class="tabledata">0.0792 (4)</td>
 930<td class="tabledata">0.7268 (6)</td>
 931<td class="tabledata">0.5970 (6)</td>
 932<td class="tabledata">0.087 (2)</td>
 933<td class="tabledata"/>
 934</tr>
 935
 936<tr>
 937<td class="tabledata">H7A</td>
 938<td class="tabledata">0.0504</td>
 939<td class="tabledata">0.7796</td>
 940<td class="tabledata">0.6301</td>
 941<td class="tabledata">0.104*</td>
 942<td class="tabledata"/>
 943</tr>
 944
 945<tr>
 946<td class="tabledata">H7B</td>
 947<td class="tabledata">0.0806</td>
 948<td class="tabledata">0.6733</td>
 949<td class="tabledata">0.6487</td>
 950<td class="tabledata">0.104*</td>
 951<td class="tabledata"/>
 952</tr>
 953
 954<tr>
 955<td class="tabledata">C8</td>
 956<td class="tabledata">0.0217 (4)</td>
 957<td class="tabledata">0.7026 (8)</td>
 958<td class="tabledata">0.4758 (9)</td>
 959<td class="tabledata">0.153 (5)</td>
 960<td class="tabledata"/>
 961</tr>
 962
 963<tr>
 964<td class="tabledata">H8A</td>
 965<td class="tabledata">0.0323</td>
 966<td class="tabledata">0.7544</td>
 967<td class="tabledata">0.4244</td>
 968<td class="tabledata">0.183*</td>
 969<td class="tabledata"/>
 970</tr>
 971
 972<tr>
 973<td class="tabledata">C9</td>
 974<td class="tabledata">0.0658 (4)</td>
 975<td class="tabledata">0.6144 (7)</td>
 976<td class="tabledata">0.4308 (9)</td>
 977<td class="tabledata">0.144 (5)</td>
 978<td class="tabledata"/>
 979</tr>
 980
 981<tr>
 982<td class="tabledata">H9A</td>
 983<td class="tabledata">0.0680</td>
 984<td class="tabledata">0.5633</td>
 985<td class="tabledata">0.4862</td>
 986<td class="tabledata">0.173*</td>
 987<td class="tabledata"/>
 988</tr>
 989
 990<tr>
 991<td class="tabledata">H9B</td>
 992<td class="tabledata">0.0278</td>
 993<td class="tabledata">0.5943</td>
 994<td class="tabledata">0.3576</td>
 995<td class="tabledata">0.173*</td>
 996<td class="tabledata"/>
 997</tr>
 998
 999<tr>
1000<td class="tabledata">C10</td>
1001<td class="tabledata">0.1653 (4)</td>
1002<td class="tabledata">0.6397 (5)</td>
1003<td class="tabledata">0.4146 (6)</td>
1004<td class="tabledata">0.084 (2)</td>
1005<td class="tabledata"/>
1006</tr>
1007
1008<tr>
1009<td class="tabledata">H10A</td>
1010<td class="tabledata">0.1949</td>
1011<td class="tabledata">0.5858</td>
1012<td class="tabledata">0.3845</td>
1013<td class="tabledata">0.101*</td>
1014<td class="tabledata"/>
1015</tr>
1016
1017<tr>
1018<td class="tabledata">H10B</td>
1019<td class="tabledata">0.1626</td>
1020<td class="tabledata">0.6907</td>
1021<td class="tabledata">0.3590</td>
1022<td class="tabledata">0.101*</td>
1023<td class="tabledata"/>
1024</tr>
1025
1026<tr>
1027<td class="tabledata">C11</td>
1028<td class="tabledata"><span style="font-family:Times">?</span>0.0777 (4)</td>
1029<td class="tabledata">0.6972 (7)</td>
1030<td class="tabledata">0.4707 (7)</td>
1031<td class="tabledata">0.129 (4)</td>
1032<td class="tabledata"/>
1033</tr>
1034
1035<tr>
1036<td class="tabledata">H11A</td>
1037<td class="tabledata"><span style="font-family:Times">?</span>0.0985</td>
1038<td class="tabledata">0.7584</td>
1039<td class="tabledata">0.4932</td>
1040<td class="tabledata">0.154*</td>
1041<td class="tabledata"/>
1042</tr>
1043
1044<tr>
1045<td class="tabledata">H11B</td>
1046<td class="tabledata"><span style="font-family:Times">?</span>0.0886</td>
1047<td class="tabledata">0.6529</td>
1048<td class="tabledata">0.5299</td>
1049<td class="tabledata">0.154*</td>
1050<td class="tabledata"/>
1051</tr>
1052
1053<tr>
1054<td class="tabledata">C12</td>
1055<td class="tabledata"><span style="font-family:Times">?</span>0.1428 (5)</td>
1056<td class="tabledata">0.6698 (5)</td>
1057<td class="tabledata">0.3598 (5)</td>
1058<td class="tabledata">0.082 (2)</td>
1059<td class="tabledata"/>
1060</tr>
1061
1062<tr>
1063<td class="tabledata">H12A</td>
1064<td class="tabledata"><span style="font-family:Times">?</span>0.1106</td>
1065<td class="tabledata">0.6224</td>
1066<td class="tabledata">0.3200</td>
1067<td class="tabledata">0.099*</td>
1068<td class="tabledata"/>
1069</tr>
1070
1071<tr>
1072<td class="tabledata">C13</td>
1073<td class="tabledata"><span style="font-family:Times">?</span>0.2310 (6)</td>
1074<td class="tabledata">0.6253 (5)</td>
1075<td class="tabledata">0.3937 (6)</td>
1076<td class="tabledata">0.086 (2)</td>
1077<td class="tabledata"/>
1078</tr>
1079
1080<tr>
1081<td class="tabledata">H13A</td>
1082<td class="tabledata"><span style="font-family:Times">?</span>0.2119</td>
1083<td class="tabledata">0.5736</td>
1084<td class="tabledata">0.4470</td>
1085<td class="tabledata">0.104*</td>
1086<td class="tabledata"/>
1087</tr>
1088
1089<tr>
1090<td class="tabledata">H13B</td>
1091<td class="tabledata"><span style="font-family:Times">?</span>0.2637</td>
1092<td class="tabledata">0.6716</td>
1093<td class="tabledata">0.4331</td>
1094<td class="tabledata">0.104*</td>
1095<td class="tabledata"/>
1096</tr>
1097
1098<tr>
1099<td class="tabledata">C14</td>
1100<td class="tabledata"><span style="font-family:Times">?</span>0.2979 (5)</td>
1101<td class="tabledata">0.5892 (4)</td>
1102<td class="tabledata">0.2885 (5)</td>
1103<td class="tabledata">0.0648 (16)</td>
1104<td class="tabledata"/>
1105</tr>
1106
1107<tr>
1108<td class="tabledata">H14A</td>
1109<td class="tabledata"><span style="font-family:Times">?</span>0.2665</td>
1110<td class="tabledata">0.5405</td>
1111<td class="tabledata">0.2512</td>
1112<td class="tabledata">0.078*</td>
1113<td class="tabledata"/>
1114</tr>
1115
1116<tr>
1117<td class="tabledata">H14B</td>
1118<td class="tabledata"><span style="font-family:Times">?</span>0.3538</td>
1119<td class="tabledata">0.5619</td>
1120<td class="tabledata">0.3119</td>
1121<td class="tabledata">0.078*</td>
1122<td class="tabledata"/>
1123</tr>
1124
1125<tr>
1126<td class="tabledata">C15</td>
1127<td class="tabledata"><span style="font-family:Times">?</span>0.3274 (3)</td>
1128<td class="tabledata">0.6681 (3)</td>
1129<td class="tabledata">0.2049 (4)</td>
1130<td class="tabledata">0.0448 (11)</td>
1131<td class="tabledata"/>
1132</tr>
1133
1134<tr>
1135<td class="tabledata">H15A</td>
1136<td class="tabledata"><span style="font-family:Times">?</span>0.3640</td>
1137<td class="tabledata">0.7138</td>
1138<td class="tabledata">0.2416</td>
1139<td class="tabledata">0.054*</td>
1140<td class="tabledata"/>
1141</tr>
1142
1143<tr>
1144<td class="tabledata">C16</td>
1145<td class="tabledata"><span style="font-family:Times">?</span>0.2440 (4)</td>
1146<td class="tabledata">0.7187 (4)</td>
1147<td class="tabledata">0.1693 (5)</td>
1148<td class="tabledata">0.0568 (14)</td>
1149<td class="tabledata"/>
1150</tr>
1151
1152<tr>
1153<td class="tabledata">H16A</td>
1154<td class="tabledata"><span style="font-family:Times">?</span>0.2669</td>
1155<td class="tabledata">0.7726</td>
1156<td class="tabledata">0.1214</td>
1157<td class="tabledata">0.068*</td>
1158<td class="tabledata"/>
1159</tr>
1160
1161<tr>
1162<td class="tabledata">H16B</td>
1163<td class="tabledata"><span style="font-family:Times">?</span>0.2118</td>
1164<td class="tabledata">0.6767</td>
1165<td class="tabledata">0.1237</td>
1166<td class="tabledata">0.068*</td>
1167<td class="tabledata"/>
1168</tr>
1169
1170<tr>
1171<td class="tabledata">C17</td>
1172<td class="tabledata"><span style="font-family:Times">?</span>0.1739 (4)</td>
1173<td class="tabledata">0.7515 (4)</td>
1174<td class="tabledata">0.2759 (5)</td>
1175<td class="tabledata">0.0657 (16)</td>
1176<td class="tabledata"/>
1177</tr>
1178
1179<tr>
1180<td class="tabledata">H17A</td>
1181<td class="tabledata"><span style="font-family:Times">?</span>0.2035</td>
1182<td class="tabledata">0.8001</td>
1183<td class="tabledata">0.3155</td>
1184<td class="tabledata">0.079*</td>
1185<td class="tabledata"/>
1186</tr>
1187
1188<tr>
1189<td class="tabledata">H17B</td>
1190<td class="tabledata"><span style="font-family:Times">?</span>0.1182</td>
1191<td class="tabledata">0.7786</td>
1192<td class="tabledata">0.2516</td>
1193<td class="tabledata">0.079*</td>
1194<td class="tabledata"/>
1195</tr>
1196</table>
1197</div>
1198
1199<!-- endtablewrapcoordsdiv -->
1200<div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
1201displacement parameters (�<sup>2</sup>)</span>
1202<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
1203<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1204<tr>
1205<td class="tabledata"/>
1206<td class="tabledata"><i>U</i><sup>11</sup></td>
1207<td class="tabledata"><i>U</i><sup>22</sup></td>
1208<td class="tabledata"><i>U</i><sup>33</sup></td>
1209<td class="tabledata"><i>U</i><sup>12</sup></td>
1210<td class="tabledata"><i>U</i><sup>13</sup></td>
1211<td class="tabledata"><i>U</i><sup>23</sup></td>
1212</tr>
1213
1214<tr>
1215<td class="tabledata">Zn</td>
1216<td class="tabledata">0.0279 (3)</td>
1217<td class="tabledata">0.0487 (3)</td>
1218<td class="tabledata">0.0448 (3)</td>
1219<td class="tabledata">0.0002 (2)</td>
1220<td class="tabledata">0.0038 (2)</td>
1221<td class="tabledata"><span style="font-family:Times">?</span>0.0039 (2)</td>
1222</tr>
1223
1224<tr>
1225<td class="tabledata">Cl1</td>
1226<td class="tabledata">0.0513 (8)</td>
1227<td class="tabledata">0.0921 (12)</td>
1228<td class="tabledata">0.0964 (12)</td>
1229<td class="tabledata">0.0202 (8)</td>
1230<td class="tabledata">0.0077 (8)</td>
1231<td class="tabledata"><span style="font-family:Times">?</span>0.0412 (10)</td>
1232</tr>
1233
1234<tr>
1235<td class="tabledata">Cl2</td>
1236<td class="tabledata">0.0443 (6)</td>
1237<td class="tabledata">0.0524 (7)</td>
1238<td class="tabledata">0.0572 (7)</td>
1239<td class="tabledata"><span style="font-family:Times">?</span>0.0055 (5)</td>
1240<td class="tabledata">0.0023 (5)</td>
1241<td class="tabledata">0.0085 (6)</td>
1242</tr>
1243
1244<tr>
1245<td class="tabledata">Cl3</td>
1246<td class="tabledata">0.0727 (9)</td>
1247<td class="tabledata">0.0612 (8)</td>
1248<td class="tabledata">0.0493 (7)</td>
1249<td class="tabledata">0.0159 (7)</td>
1250<td class="tabledata">0.0108 (6)</td>
1251<td class="tabledata">0.0109 (6)</td>
1252</tr>
1253
1254<tr>
1255<td class="tabledata">O1</td>
1256<td class="tabledata">0.0318 (16)</td>
1257<td class="tabledata">0.074 (2)</td>
1258<td class="tabledata">0.050 (2)</td>
1259<td class="tabledata"><span style="font-family:Times">?</span>0.0063 (17)</td>
1260<td class="tabledata"><span style="font-family:Times">?</span>0.0002 (14)</td>
1261<td class="tabledata"><span style="font-family:Times">?</span>0.0007 (18)</td>
1262</tr>
1263
1264<tr>
1265<td class="tabledata">O2</td>
1266<td class="tabledata">0.0348 (17)</td>
1267<td class="tabledata">0.063 (2)</td>
1268<td class="tabledata">0.060 (2)</td>
1269<td class="tabledata">0.0050 (16)</td>
1270<td class="tabledata">0.0154 (15)</td>
1271<td class="tabledata">0.0004 (17)</td>
1272</tr>
1273
1274<tr>
1275<td class="tabledata">O3</td>
1276<td class="tabledata">0.086 (3)</td>
1277<td class="tabledata">0.063 (3)</td>
1278<td class="tabledata">0.112 (4)</td>
1279<td class="tabledata">0.007 (2)</td>
1280<td class="tabledata">0.051 (3)</td>
1281<td class="tabledata">0.012 (2)</td>
1282</tr>
1283
1284<tr>
1285<td class="tabledata">O4</td>
1286<td class="tabledata">0.074 (3)</td>
1287<td class="tabledata">0.052 (2)</td>
1288<td class="tabledata">0.065 (2)</td>
1289<td class="tabledata">0.0020 (19)</td>
1290<td class="tabledata"><span style="font-family:Times">?</span>0.010 (2)</td>
1291<td class="tabledata">0.0026 (18)</td>
1292</tr>
1293
1294<tr>
1295<td class="tabledata">N1</td>
1296<td class="tabledata">0.059 (3)</td>
1297<td class="tabledata">0.057 (3)</td>
1298<td class="tabledata">0.074 (3)</td>
1299<td class="tabledata"><span style="font-family:Times">?</span>0.014 (2)</td>
1300<td class="tabledata">0.020 (2)</td>
1301<td class="tabledata"><span style="font-family:Times">?</span>0.018 (2)</td>
1302</tr>
1303
1304<tr>
1305<td class="tabledata">N2</td>
1306<td class="tabledata">0.034 (2)</td>
1307<td class="tabledata">0.059 (3)</td>
1308<td class="tabledata">0.056 (2)</td>
1309<td class="tabledata"><span style="font-family:Times">?</span>0.0009 (19)</td>
1310<td class="tabledata">0.0076 (18)</td>
1311<td class="tabledata"><span style="font-family:Times">?</span>0.004 (2)</td>
1312</tr>
1313
1314<tr>
1315<td class="tabledata">C1</td>
1316<td class="tabledata">0.032 (2)</td>
1317<td class="tabledata">0.030 (2)</td>
1318<td class="tabledata">0.055 (3)</td>
1319<td class="tabledata">0.0004 (18)</td>
1320<td class="tabledata">0.006 (2)</td>
1321<td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
1322</tr>
1323
1324<tr>
1325<td class="tabledata">C2</td>
1326<td class="tabledata">0.028 (2)</td>
1327<td class="tabledata">0.035 (2)</td>
1328<td class="tabledata">0.046 (2)</td>
1329<td class="tabledata"><span style="font-family:Times">?</span>0.0022 (18)</td>
1330<td class="tabledata">0.0072 (18)</td>
1331<td class="tabledata"><span style="font-family:Times">?</span>0.0064 (19)</td>
1332</tr>
1333
1334<tr>
1335<td class="tabledata">C3</td>
1336<td class="tabledata">0.036 (2)</td>
1337<td class="tabledata">0.059 (3)</td>
1338<td class="tabledata">0.038 (2)</td>
1339<td class="tabledata"><span style="font-family:Times">?</span>0.001 (2)</td>
1340<td class="tabledata">0.0023 (19)</td>
1341<td class="tabledata"><span style="font-family:Times">?</span>0.002 (2)</td>
1342</tr>
1343
1344<tr>
1345<td class="tabledata">C4</td>
1346<td class="tabledata">0.035 (2)</td>
1347<td class="tabledata">0.054 (3)</td>
1348<td class="tabledata">0.040 (2)</td>
1349<td class="tabledata">0.000 (2)</td>
1350<td class="tabledata">0.0110 (19)</td>
1351<td class="tabledata"><span style="font-family:Times">?</span>0.003 (2)</td>
1352</tr>
1353
1354<tr>
1355<td class="tabledata">C5</td>
1356<td class="tabledata">0.041 (3)</td>
1357<td class="tabledata">0.044 (3)</td>
1358<td class="tabledata">0.060 (3)</td>
1359<td class="tabledata"><span style="font-family:Times">?</span>0.001 (2)</td>
1360<td class="tabledata">0.001 (2)</td>
1361<td class="tabledata"><span style="font-family:Times">?</span>0.006 (2)</td>
1362</tr>
1363
1364<tr>
1365<td class="tabledata">C6</td>
1366<td class="tabledata">0.057 (3)</td>
1367<td class="tabledata">0.064 (3)</td>
1368<td class="tabledata">0.056 (3)</td>
1369<td class="tabledata">0.001 (3)</td>
1370<td class="tabledata">0.003 (3)</td>
1371<td class="tabledata"><span style="font-family:Times">?</span>0.022 (3)</td>
1372</tr>
1373
1374<tr>
1375<td class="tabledata">C7</td>
1376<td class="tabledata">0.042 (3)</td>
1377<td class="tabledata">0.116 (6)</td>
1378<td class="tabledata">0.097 (5)</td>
1379<td class="tabledata">0.002 (3)</td>
1380<td class="tabledata"><span style="font-family:Times">?</span>0.001 (3)</td>
1381<td class="tabledata"><span style="font-family:Times">?</span>0.063 (5)</td>
1382</tr>
1383
1384<tr>
1385<td class="tabledata">C8</td>
1386<td class="tabledata">0.044 (4)</td>
1387<td class="tabledata">0.219 (11)</td>
1388<td class="tabledata">0.181 (9)</td>
1389<td class="tabledata">0.025 (5)</td>
1390<td class="tabledata"><span style="font-family:Times">?</span>0.015 (5)</td>
1391<td class="tabledata"><span style="font-family:Times">?</span>0.162 (9)</td>
1392</tr>
1393
1394<tr>
1395<td class="tabledata">C9</td>
1396<td class="tabledata">0.038 (3)</td>
1397<td class="tabledata">0.181 (9)</td>
1398<td class="tabledata">0.198 (10)</td>
1399<td class="tabledata">0.017 (5)</td>
1400<td class="tabledata"><span style="font-family:Times">?</span>0.018 (5)</td>
1401<td class="tabledata"><span style="font-family:Times">?</span>0.149 (8)</td>
1402</tr>
1403
1404<tr>
1405<td class="tabledata">C10</td>
1406<td class="tabledata">0.065 (4)</td>
1407<td class="tabledata">0.097 (5)</td>
1408<td class="tabledata">0.081 (4)</td>
1409<td class="tabledata">0.030 (4)</td>
1410<td class="tabledata"><span style="font-family:Times">?</span>0.013 (3)</td>
1411<td class="tabledata"><span style="font-family:Times">?</span>0.049 (4)</td>
1412</tr>
1413
1414<tr>
1415<td class="tabledata">C11</td>
1416<td class="tabledata">0.084 (5)</td>
1417<td class="tabledata">0.167 (9)</td>
1418<td class="tabledata">0.113 (6)</td>
1419<td class="tabledata">0.057 (6)</td>
1420<td class="tabledata"><span style="font-family:Times">?</span>0.042 (5)</td>
1421<td class="tabledata"><span style="font-family:Times">?</span>0.090 (6)</td>
1422</tr>
1423
1424<tr>
1425<td class="tabledata">C12</td>
1426<td class="tabledata">0.077 (4)</td>
1427<td class="tabledata">0.090 (5)</td>
1428<td class="tabledata">0.066 (4)</td>
1429<td class="tabledata">0.044 (4)</td>
1430<td class="tabledata"><span style="font-family:Times">?</span>0.024 (3)</td>
1431<td class="tabledata"><span style="font-family:Times">?</span>0.038 (4)</td>
1432</tr>
1433
1434<tr>
1435<td class="tabledata">C13</td>
1436<td class="tabledata">0.120 (6)</td>
1437<td class="tabledata">0.074 (4)</td>
1438<td class="tabledata">0.054 (4)</td>
1439<td class="tabledata"><span style="font-family:Times">?</span>0.001 (4)</td>
1440<td class="tabledata"><span style="font-family:Times">?</span>0.013 (4)</td>
1441<td class="tabledata"><span style="font-family:Times">?</span>0.001 (3)</td>
1442</tr>
1443
1444<tr>
1445<td class="tabledata">C14</td>
1446<td class="tabledata">0.089 (4)</td>
1447<td class="tabledata">0.052 (3)</td>
1448<td class="tabledata">0.049 (3)</td>
1449<td class="tabledata"><span style="font-family:Times">?</span>0.010 (3)</td>
1450<td class="tabledata">0.003 (3)</td>
1451<td class="tabledata"><span style="font-family:Times">?</span>0.001 (3)</td>
1452</tr>
1453
1454<tr>
1455<td class="tabledata">C15</td>
1456<td class="tabledata">0.040 (2)</td>
1457<td class="tabledata">0.048 (3)</td>
1458<td class="tabledata">0.047 (3)</td>
1459<td class="tabledata">0.000 (2)</td>
1460<td class="tabledata">0.011 (2)</td>
1461<td class="tabledata"><span style="font-family:Times">?</span>0.004 (2)</td>
1462</tr>
1463
1464<tr>
1465<td class="tabledata">C16</td>
1466<td class="tabledata">0.046 (3)</td>
1467<td class="tabledata">0.063 (3)</td>
1468<td class="tabledata">0.059 (3)</td>
1469<td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
1470<td class="tabledata">0.005 (2)</td>
1471<td class="tabledata">0.012 (3)</td>
1472</tr>
1473
1474<tr>
1475<td class="tabledata">C17</td>
1476<td class="tabledata">0.046 (3)</td>
1477<td class="tabledata">0.071 (4)</td>
1478<td class="tabledata">0.079 (4)</td>
1479<td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
1480<td class="tabledata">0.009 (3)</td>
1481<td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
1482</tr>
1483</table>
1484</div>
1485
1486<!-- endtablewrapadpsdiv -->
1487<div class="tablewrapgeomlong"><a 

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