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  34<h1 class="suptitle">supplementary materials</h1>
  35
  36<br/>
  37<div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./at2668.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2668sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2668sup1&amp;Qmime=cif">
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  40
  41<p class="scheme"><img src="./at2668contents.gif" alt="at2668 scheme"/></p>
  42
  43<div class="bibline">
  44<p><i>Acta Cryst.</i> (2008). E<b>64</b>,
  45m1532����[ <a title="Open URL link" href="http://dx.doi.org/10.1107/S160053680803626X">doi:10.1107/S160053680803626X</a>
  46]</p>
  47</div>
  48
  49<h3>Tetrakis(3,5-dimethyl-1<span class="it"><i>H</i></span>-pyrazole-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>N</i></span><span class="sup"><sup>2</sup></span>)(nitrato-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="sup"><sup>2</sup></span><span class="it"><i>O</i></span>,<span class="it"><i>O</i></span>')cadmium(II) nitrate</h3>
  50
  51<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wang,%20S.-Q.">
  52S.-Q. Wang</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Jian,%20F.-F.">
  53F.-F. Jian</a></h3>
  54
  55<div class="abstract"><a id="abstract" name="abstract"/> 
  56
  57<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  58</div>
  59
  60<!-- endheading2div -->
  61<p>The title compound, [Cd(NO<span class="inf"><sub>3</sub></span>)(C<span class="inf"><sub>5</sub></span>H<span class="inf"><sub>8</sub></span>N<span class="inf"><sub>2</sub></span>)<span class="inf"><sub>4</sub></span>]NO<span class="inf"><sub>3</sub></span>, was prepared by reaction of
  62cadmium nitrate and 3,5-dimethylpyrazole in ethanol solution. The
  63Cd atom adopts a distorted <span class="it"><i>cis</i></span>-CdO<span class="inf"><sub>2</sub></span>N<span class="inf"><sub>4</sub></span> octahedral geometry involving four
  64dimethylpyrazole molecules and one bidentate nitrate anion. The
  65molecular structure and packing are stabilized by N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O and C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O
  66inter- and intramolecular hydrogen-bonding interactions.</p>
  67</div>
  68
  69<!-- endabstractdiv -->
  70<div class="contentslist">
  71<ul>
  72<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
  73
  74<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
  75
  76<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
  77
  78<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
  79
  80<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
  81
  82<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
  83
  84<li><a title="(I)" href="#chemicalname1">Tetrakis(3,5-dimethyl-1H-pyrazole-<span style="font-family:Times">?</span>N<sup>2</sup>)(nitrato-<span style="font-family:Times">?</span><sup>2</sup>O,O')cadmium(II)
  85nitrate</a> 
  86
  87<ul>
  88<li><a title="Crystal data" href="#crystaldata1">Crystal
  89data</a></li>
  90
  91<li><a title="Data collection" href="#datacollection1">Data
  92collection</a></li>
  93
  94<li><a title="Refinement data" href="#refinementdata1">Refinement
  95data</a></li>
  96
  97<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
  98
  99<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
 100coordinates</a></li>
 101
 102<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 103
 104<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 105
 106<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 107
 108<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 109</ul>
 110</li>
 111
 112<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 113</ul>
 114</div>
 115
 116<!-- endcontentslistdiv -->
 117<div class="comment"><a id="comment" name="comment"/> 
 118
 119<div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 120</div>
 121
 122<!-- endheading2div -->
 123<p>It is also known that most of the Cd(II) in biological systems
 124is not in the form of free Cd(II) ions, but is coordinated by the
 125abundance of biological ligands (Dressing <i>et al.</i>, 1982).
 126Therefore the coordination chemistry of Cd(II) with ligands is of
 127great interest. In this paper, we reported the synthesis and the
 128crystal structure of tri(3,5-dimenthyl pyrazolyl)cadmium(II)
 129nitrate (I).</p>
 130
 131<p>In the molecule of (I) (Fig. 1), each Cd atoms is coordinated by
 132four nitrogen atoms from four 3,5-dimethyl pyrazoles respectively
 133and two oxygen atoms from nitrate anion. All the bond length and
 134angle are in the normal range. Another nitrate anion exists in the
 135crystal lattice.</p>
 136
 137<p>The molecular structure and packing are stabilized by the
 138N-H���O and C-H���O inter and
 139intraintermolecular hydrogen-bonding intercations.</p>
 140</div>
 141
 142<!-- endcommentdiv -->
 143<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
 144
 145<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 146</div>
 147
 148<!-- endheading2div -->
 149<p>For background on the coordination chemistry</p>
 150
 151<p>of Cd(II) in biological systems, see: Dressing <i>et al.</i>
 152(1982). For related literature, see: Addison <i>et al.</i>
 153(1984).</p>
 154</div>
 155
 156<!-- endrelatedliteraturediv -->
 157<div class="experimental"><a id="experimental" name="experimental"/> 
 158
 159<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 160</div>
 161
 162<!-- endheading2div -->
 163<p>Solid 3,5-dimethyl pyrazole 0.96 g (0.01 mol) and cadmium
 164nitrate 0.77 g (0.0025 mol) were added in 50 ml anhydrous alcohol
 165under stirring. The mixture was refluxed for 3.5 h. The colourless
 166solution was filtered and the filtrate was left to stand
 167undisturbed. Upon slow evaporation at room temperature, a
 168colourless crystalline solid appeared three days later and was
 169separated by filtration.</p>
 170</div>
 171
 172<!-- endexperimentaldiv -->
 173<div class="refinement"><a id="refinement" name="refinement"/> 
 174
 175<div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 176</div>
 177
 178<!-- endheading2div -->
 179<p>H atoms were positioned geometrically and allowed to ride on
 180their parent atoms, with C-H distances of 0.93 and 0.96 �, and
 181with <i>U</i><sub>iso</sub>(H) = 1.2 or 1.5<i>U</i><sub>eq</sub> of
 182the parent atoms.</p>
 183</div>
 184
 185<!-- endrefinementdiv -->
 186<div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
 187
 188<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 189</div>
 190
 191<!-- endheading2div -->
 192<p>Data collection: <i>SMART</i> (Bruker, 1997); cell refinement:
 193<i>SAINT</i> (Bruker, 1997); data reduction: <i>SAINT</i> (Bruker,
 1941997); program(s) used to solve structure: <i>SHELXS97</i>
 195(Sheldrick, 2008); program(s) used to refine structure:
 196<i>SHELXL97</i> (Sheldrick, 2008); molecular graphics:
 197<i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
 198for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
 199</div>
 200
 201<!-- endcomputingdetailsdiv -->
 202<div class="schemes"><a href="./at2668scheme1.gif"/></div>
 203
 204<!-- endschemesdiv -->
 205<div class="figures"><a id="figures" name="figures"/> 
 206
 207<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 208</div>
 209
 210<!-- endheading2div -->
 211<table style="table-layout:fixed" width="100%" class="nodecs">
 212<colgroup span="2">
 213<col width="110"/>
 214<col/></colgroup>
 215
 216<tr>
 217<td class="nodecs" align="center" width="110"><a href="./at2668fig1.html"><img width="100" src="./at2668fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
 218<td class="nodecs" valign="middle">Fig. 1. The molecular structure
 219and atom-labeling scheme for (I), with displacement ellipsoids
 220drawn at the 30% probability level. </td>
 221</tr>
 222</table>
 223</div>
 224
 225<!-- endfiguresdiv -->
 226<div class="datablock1">
 227<div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Tetrakis(3,5-dimethyl-1H-pyrazole-<span style="font-family:Times">?</span>N<sup>2</sup>)(nitrato-<span style="font-family:Times">?</span><sup>2</sup>O,O')cadmium(II)
 228nitrate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 229</div>
 230
 231<!-- endheading2div -->
 232<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 233<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 234<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 235<colgroup span="2">
 236<col width="50%"/>
 237<col width="50%"/></colgroup>
 238
 239<tr>
 240<td width="50%" class="tabledata">
 241[Cd(NO<sub>3</sub>)(C<sub>5</sub>H<sub>8</sub>N<sub>2</sub>)<sub>4</sub>]N<sub>
 2421</sub>O<sub>3</sub></td>
 243<td width="50%" class="tabledata"><i>Z</i> = 2</td>
 244</tr>
 245
 246<tr>
 247<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 248620.97</td>
 249<td width="50%" class="tabledata"><i>F</i><sub>000</sub> = 636</td>
 250</tr>
 251
 252<tr>
 253<td width="50%" class="tabledata">Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td>
 254<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.509 Mg
 255m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 256</tr>
 257
 258<tr>
 259<td width="50%" class="tabledata">Hall symbol: -P 1</td>
 260<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
 261<span style="font-family:Times">?</span> = 0.71073 �</td>
 262</tr>
 263
 264<tr>
 265<td width="50%" class="tabledata"><i>a</i> = 9.1790 (18)
 266</td>
 267<td width="50%" class="tabledata">Cell parameters from 6067
 268reflections</td>
 269</tr>
 270
 271<tr>
 272<td width="50%" class="tabledata"><i>b</i> = 11.353 (2) �</td>
 273<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2.3-28.2�</td>
 274</tr>
 275
 276<tr>
 277<td width="50%" class="tabledata"><i>c</i> = 13.669 (3) �</td>
 278<td width="50%" class="tabledata">� = 0.85 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 279</tr>
 280
 281<tr>
 282<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 94.79 (3)�</td>
 283<td width="50%" class="tabledata"><i>T</i> = 293 (2) K</td>
 284</tr>
 285
 286<tr>
 287<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 105.61 (3)�</td>
 288<td width="50%" class="tabledata">Block, colourless</td>
 289</tr>
 290
 291<tr>
 292<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 90.68 (3)�</td>
 293<td width="50%" class="tabledata">0.25 � 0.20 � 0.18
 294mm</td>
 295</tr>
 296
 297<tr>
 298<td width="50%" class="tabledata"><i>V</i> = 1366.2 (5)
 299<sup>3</sup></td>
 300<td width="50%" class="tabledata"/>
 301</tr>
 302</table>
 303
 304<!-- endtabledatatable -->
 305</div>
 306
 307<!-- endtablewrapcrystaldatalongdiv -->
 308<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 309collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 310<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 311<colgroup span="2">
 312<col width="50%"/>
 313<col width="50%"/></colgroup>
 314
 315<tr>
 316<td width="50%" class="tabledata">Bruker SMART CCD
 317area-detector<br/>
 318diffractometer</td>
 319<td width="50%" class="tabledata">4677 reflections with <i>I</i>
 320&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 321</tr>
 322
 323<tr>
 324<td width="50%" class="tabledata">Radiation source: fine-focus
 325sealed tube</td>
 326<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 3270.016</td>
 328</tr>
 329
 330<tr>
 331<td width="50%" class="tabledata">Monochromator: graphite</td>
 332<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
 33325.5�</td>
 334</tr>
 335
 336<tr>
 337<td width="50%" class="tabledata"><i>T</i> = 273(2) K</td>
 338<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
 3392.3�</td>
 340</tr>
 341
 342<tr>
 343<td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
 344<td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>10?11</td>
 345</tr>
 346
 347<tr>
 348<td width="50%" class="tabledata">Absorption correction: none</td>
 349<td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>13?13</td>
 350</tr>
 351
 352<tr>
 353<td width="50%" class="tabledata">7482 measured reflections</td>
 354<td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>16?11</td>
 355</tr>
 356
 357<tr>
 358<td width="50%" class="tabledata">5035 independent reflections</td>
 359<td width="50%" class="tabledata"/>
 360</tr>
 361</table>
 362
 363<!-- endtabledatatable -->
 364</div>
 365
 366<!-- endtablewrapdatacollectionlongdiv -->
 367<div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 368<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 369<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 370<colgroup span="2">
 371<col width="50%"/>
 372<col width="50%"/></colgroup>
 373
 374<tr>
 375<td width="50%" class="tabledata">Refinement on
 376<i>F</i><sup>2</sup></td>
 377<td width="50%" class="tabledata">Secondary atom site location:
 378difference Fourier map</td>
 379</tr>
 380
 381<tr>
 382<td width="50%" class="tabledata">Least-squares matrix: full</td>
 383<td width="50%" class="tabledata">Hydrogen site location: inferred
 384from neighbouring sites</td>
 385</tr>
 386
 387<tr>
 388<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 389&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 3900.047</td>
 391<td width="50%" class="tabledata">H-atom parameters
 392constrained</td>
 393</tr>
 394
 395<tr>
 396<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 3970.137</td>
 398<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>
 3992</sup>) + (0.0885<i>P</i>)<sup>2</sup> + 1.8569<i>P</i>]<br/>
 400where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
 4012<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
 402</tr>
 403
 404<tr>
 405<td width="50%" class="tabledata"><i>S</i> = 1.06</td>
 406<td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
 4070.001</td>
 408</tr>
 409
 410<tr>
 411<td width="50%" class="tabledata">5035 reflections</td>
 412<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.66 e
 413<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 414</tr>
 415
 416<tr>
 417<td width="50%" class="tabledata">319 parameters</td>
 418<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.87 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 419</tr>
 420
 421<tr>
 422<td width="50%" class="tabledata">1 restraint</td>
 423<td width="50%" class="tabledata">Extinction correction: none</td>
 424</tr>
 425
 426<tr>
 427<td width="50%" class="tabledata">Primary atom site location:
 428structure-invariant direct methods</td>
 429<td width="50%" class="tabledata"/>
 430</tr>
 431</table>
 432
 433<!-- endtabledatatable -->
 434</div>
 435
 436<!-- endtablewraprefinementdatalongdiv -->
 437<div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 438<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 439<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 440<colgroup span="2">
 441<col width="50%"/>
 442<col width="50%"/></colgroup>
 443
 444<tr>
 445<td width="50%" class="tabledata">
 446[Cd(NO<sub>3</sub>)(C<sub>5</sub>H<sub>8</sub>N<sub>2</sub>)<sub>4</sub>]N<sub>
 4471</sub>O<sub>3</sub></td>
 448<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 90.68 (3)�</td>
 449</tr>
 450
 451<tr>
 452<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 453620.97</td>
 454<td width="50%" class="tabledata"><i>V</i> = 1366.2 (5)
 455<sup>3</sup></td>
 456</tr>
 457
 458<tr>
 459<td width="50%" class="tabledata">Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td>
 460<td width="50%" class="tabledata"><i>Z</i> = 2</td>
 461</tr>
 462
 463<tr>
 464<td width="50%" class="tabledata"><i>a</i> = 9.1790 (18)
 465</td>
 466<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
 467</tr>
 468
 469<tr>
 470<td width="50%" class="tabledata"><i>b</i> = 11.353 (2) �</td>
 471<td width="50%" class="tabledata">� = 0.85 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 472</tr>
 473
 474<tr>
 475<td width="50%" class="tabledata"><i>c</i> = 13.669 (3) �</td>
 476<td width="50%" class="tabledata"><i>T</i> = 293 (2) K</td>
 477</tr>
 478
 479<tr>
 480<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 94.79 (3)�</td>
 481<td width="50%" class="tabledata">0.25 � 0.20 � 0.18
 482mm</td>
 483</tr>
 484
 485<tr>
 486<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 105.61 (3)�</td>
 487<td width="50%" class="tabledata"/>
 488</tr>
 489</table>
 490
 491<!-- endtabledatatable -->
 492</div>
 493
 494<!-- endtablewrapcrystaldatashortdiv -->
 495<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 496collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 497<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 498<colgroup span="2">
 499<col width="50%"/>
 500<col width="50%"/></colgroup>
 501
 502<tr>
 503<td width="50%" class="tabledata">Bruker SMART CCD
 504area-detector<br/>
 505diffractometer</td>
 506<td width="50%" class="tabledata">5035 independent reflections</td>
 507</tr>
 508
 509<tr>
 510<td width="50%" class="tabledata">Absorption correction: none</td>
 511<td width="50%" class="tabledata">4677 reflections with <i>I</i>
 512&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 513</tr>
 514
 515<tr>
 516<td width="50%" class="tabledata">7482 measured reflections</td>
 517<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 5180.016</td>
 519</tr>
 520</table>
 521
 522<!-- endtabledatatable -->
 523</div>
 524
 525<!-- endtablewrapdatacollectionshortdiv -->
 526<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 527<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 528<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 529<colgroup span="2">
 530<col width="50%"/>
 531<col width="50%"/></colgroup>
 532
 533<tr>
 534<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 535&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 5360.047</td>
 537<td width="50%" class="tabledata">1 restraint</td>
 538</tr>
 539
 540<tr>
 541<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 5420.137</td>
 543<td width="50%" class="tabledata">H-atom parameters
 544constrained</td>
 545</tr>
 546
 547<tr>
 548<td width="50%" class="tabledata"><i>S</i> = 1.06</td>
 549<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.66 e
 550<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 551</tr>
 552
 553<tr>
 554<td width="50%" class="tabledata">5035 reflections</td>
 555<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.87 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 556</tr>
 557
 558<tr>
 559<td width="50%" class="tabledata">319 parameters</td>
 560<td width="50%" class="tabledata"/>
 561</tr>
 562</table>
 563
 564<!-- endtabledatatable -->
 565</div>
 566
 567<!-- endtablewraprefinementdatashortdiv -->
 568<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
 569details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 570<table style="table-layout:fixed" width="100%" class="tabledata">
 571<tr>
 572<td class="tabledata">
 573<p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
 574dihedral angle between two l.s. planes) are estimated using the
 575full covariance matrix. The cell e.s.d.'s are taken into
 576account individually in the estimation of e.s.d.'s in
 577distances, angles and torsion angles; correlations between
 578e.s.d.'s in cell parameters are only used when they are defined
 579by crystal symmetry. An approximate (isotropic) treatment of cell
 580e.s.d.'s is used for estimating e.s.d.'s involving l.s.
 581planes.</p>
 582</td>
 583</tr>
 584
 585<tr>
 586<td class="tabledata">
 587<p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
 588ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
 589goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
 590conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
 591<i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
 592threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
 593used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
 594not relevant to the choice of reflections for refinement.
 595<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
 596about twice as large as those based on <i>F</i>, and <i>R</i>-
 597factors based on ALL data will be even larger.</p>
 598</td>
 599</tr>
 600</table>
 601</div>
 602
 603<!-- endspecialdetailsdiv -->
 604<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
 605equivalent isotropic displacement parameters
 606(�<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
 607<!-- endtoplinkspan -->
 608<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 609<tr>
 610<td class="tabledata"/>
 611<td class="tabledata"><i>x</i></td>
 612<td class="tabledata"><i>y</i></td>
 613<td class="tabledata"><i>z</i></td>
 614<td class="tabledata">
 615<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
 616<td class="tabledata"/>
 617</tr>
 618
 619<tr>
 620<td class="tabledata">Cd1</td>
 621<td class="tabledata">0.13316 (3)</td>
 622<td class="tabledata">0.80806 (2)</td>
 623<td class="tabledata">0.33031 (2)</td>
 624<td class="tabledata">0.03976 (14)</td>
 625<td class="tabledata"/>
 626</tr>
 627
 628<tr>
 629<td class="tabledata">O4</td>
 630<td class="tabledata">0.3597 (4)</td>
 631<td class="tabledata">0.8966 (3)</td>
 632<td class="tabledata">0.4877 (3)</td>
 633<td class="tabledata">0.0559 (6)</td>
 634<td class="tabledata"/>
 635</tr>
 636
 637<tr>
 638<td class="tabledata">O5</td>
 639<td class="tabledata">0.1497 (4)</td>
 640<td class="tabledata">0.9850 (3)</td>
 641<td class="tabledata">0.4459 (3)</td>
 642<td class="tabledata">0.0538 (6)</td>
 643<td class="tabledata"/>
 644</tr>
 645
 646<tr>
 647<td class="tabledata">O6</td>
 648<td class="tabledata">0.3174 (5)</td>
 649<td class="tabledata">1.0465 (4)</td>
 650<td class="tabledata">0.5840 (3)</td>
 651<td class="tabledata">0.0679 (9)</td>
 652<td class="tabledata"/>
 653</tr>
 654
 655<tr>
 656<td class="tabledata">N2</td>
 657<td class="tabledata">0.2219 (5)</td>
 658<td class="tabledata">0.6381 (3)</td>
 659<td class="tabledata">0.2677 (3)</td>
 660<td class="tabledata">0.0492 (7)</td>
 661<td class="tabledata"/>
 662</tr>
 663
 664<tr>
 665<td class="tabledata">N3</td>
 666<td class="tabledata">0.1348 (5)</td>
 667<td class="tabledata">0.5493 (4)</td>
 668<td class="tabledata">0.2059 (4)</td>
 669<td class="tabledata">0.0600 (9)</td>
 670<td class="tabledata"/>
 671</tr>
 672
 673<tr>
 674<td class="tabledata">H4A</td>
 675<td class="tabledata">0.0377</td>
 676<td class="tabledata">0.5444</td>
 677<td class="tabledata">0.1918</td>
 678<td class="tabledata">0.072*</td>
 679<td class="tabledata"/>
 680</tr>
 681
 682<tr>
 683<td class="tabledata">N4</td>
 684<td class="tabledata"><span style="font-family:Times">?</span>0.2135 (4)</td>
 685<td class="tabledata">0.7666 (4)</td>
 686<td class="tabledata">0.1863 (3)</td>
 687<td class="tabledata">0.0497 (7)</td>
 688<td class="tabledata"/>
 689</tr>
 690
 691<tr>
 692<td class="tabledata">H5A</td>
 693<td class="tabledata"><span style="font-family:Times">?</span>0.2040</td>
 694<td class="tabledata">0.6919</td>
 695<td class="tabledata">0.1909</td>
 696<td class="tabledata">0.060*</td>
 697<td class="tabledata"/>
 698</tr>
 699
 700<tr>
 701<td class="tabledata">N5</td>
 702<td class="tabledata"><span style="font-family:Times">?</span>0.1073 (4)</td>
 703<td class="tabledata">0.8506 (3)</td>
 704<td class="tabledata">0.2393 (3)</td>
 705<td class="tabledata">0.0451 (6)</td>
 706<td class="tabledata"/>
 707</tr>
 708
 709<tr>
 710<td class="tabledata">N6</td>
 711<td class="tabledata"><span style="font-family:Times">?</span>0.0798 (5)</td>
 712<td class="tabledata">0.7578 (3)</td>
 713<td class="tabledata">0.4743 (3)</td>
 714<td class="tabledata">0.0491 (7)</td>
 715<td class="tabledata"/>
 716</tr>
 717
 718<tr>
 719<td class="tabledata">H7A</td>
 720<td class="tabledata"><span style="font-family:Times">?</span>0.1426</td>
 721<td class="tabledata">0.8045</td>
 722<td class="tabledata">0.4397</td>
 723<td class="tabledata">0.059*</td>
 724<td class="tabledata"/>
 725</tr>
 726
 727<tr>
 728<td class="tabledata">N7</td>
 729<td class="tabledata">0.0527 (5)</td>
 730<td class="tabledata">0.7270 (3)</td>
 731<td class="tabledata">0.4544 (3)</td>
 732<td class="tabledata">0.0495 (6)</td>
 733<td class="tabledata"/>
 734</tr>
 735
 736<tr>
 737<td class="tabledata">N8</td>
 738<td class="tabledata">0.2600 (4)</td>
 739<td class="tabledata">0.9168 (3)</td>
 740<td class="tabledata">0.2410 (3)</td>
 741<td class="tabledata">0.0461 (6)</td>
 742<td class="tabledata"/>
 743</tr>
 744
 745<tr>
 746<td class="tabledata">N9</td>
 747<td class="tabledata">0.3644 (4)</td>
 748<td class="tabledata">1.0038 (3)</td>
 749<td class="tabledata">0.2868 (3)</td>
 750<td class="tabledata">0.0448 (7)</td>
 751<td class="tabledata"/>
 752</tr>
 753
 754<tr>
 755<td class="tabledata">H10A</td>
 756<td class="tabledata">0.4081</td>
 757<td class="tabledata">1.0120</td>
 758<td class="tabledata">0.3512</td>
 759<td class="tabledata">0.054*</td>
 760<td class="tabledata"/>
 761</tr>
 762
 763<tr>
 764<td class="tabledata">N10</td>
 765<td class="tabledata">0.2779 (4)</td>
 766<td class="tabledata">0.9758 (3)</td>
 767<td class="tabledata">0.5082 (3)</td>
 768<td class="tabledata">0.0464 (7)</td>
 769<td class="tabledata"/>
 770</tr>
 771
 772<tr>
 773<td class="tabledata">C1</td>
 774<td class="tabledata">0.1461 (12)</td>
 775<td class="tabledata">0.3654 (6)</td>
 776<td class="tabledata">0.0977 (7)</td>
 777<td class="tabledata">0.112 (3)</td>
 778<td class="tabledata"/>
 779</tr>
 780
 781<tr>
 782<td class="tabledata">H1A</td>
 783<td class="tabledata">0.2229</td>
 784<td class="tabledata">0.3187</td>
 785<td class="tabledata">0.0796</td>
 786<td class="tabledata">0.167*</td>
 787<td class="tabledata"/>
 788</tr>
 789
 790<tr>
 791<td class="tabledata">H1B</td>
 792<td class="tabledata">0.0800</td>
 793<td class="tabledata">0.3925</td>
 794<td class="tabledata">0.0373</td>
 795<td class="tabledata">0.167*</td>
 796<td class="tabledata"/>
 797</tr>
 798
 799<tr>
 800<td class="tabledata">H1C</td>
 801<td class="tabledata">0.0887</td>
 802<td class="tabledata">0.3183</td>
 803<td class="tabledata">0.1303</td>
 804<td class="tabledata">0.167*</td>
 805<td class="tabledata"/>
 806</tr>
 807
 808<tr>
 809<td class="tabledata">C2</td>
 810<td class="tabledata">0.2191 (8)</td>
 811<td class="tabledata">0.4702 (5)</td>
 812<td class="tabledata">0.1697 (5)</td>
 813<td class="tabledata">0.0705 (13)</td>
 814<td class="tabledata"/>
 815</tr>
 816
 817<tr>
 818<td class="tabledata">C3</td>
 819<td class="tabledata">0.3657 (8)</td>
 820<td class="tabledata">0.5085 (5)</td>
 821<td class="tabledata">0.2081 (5)</td>
 822<td class="tabledata">0.0731 (14)</td>
 823<td class="tabledata"/>
 824</tr>
 825
 826<tr>
 827<td class="tabledata">H3A</td>
 828<td class="tabledata">0.4503</td>
 829<td class="tabledata">0.4715</td>
 830<td class="tabledata">0.1967</td>
 831<td class="tabledata">0.088*</td>
 832<td class="tabledata"/>
 833</tr>
 834
 835<tr>
 836<td class="tabledata">C4</td>
 837<td class="tabledata">0.3647 (6)</td>
 838<td class="tabledata">0.6135 (4)</td>
 839<td class="tabledata">0.2678 (4)</td>
 840<td class="tabledata">0.0526 (9)</td>
 841<td class="tabledata"/>
 842</tr>
 843
 844<tr>
 845<td class="tabledata">C5</td>
 846<td class="tabledata">0.4955 (6)</td>
 847<td class="tabledata">0.6919 (6)</td>
 848<td class="tabledata">0.3272 (5)</td>
 849<td class="tabledata">0.0731 (16)</td>
 850<td class="tabledata"/>
 851</tr>
 852
 853<tr>
 854<td class="tabledata">H5B</td>
 855<td class="tabledata">0.4594</td>
 856<td class="tabledata">0.7572</td>
 857<td class="tabledata">0.3622</td>
 858<td class="tabledata">0.110*</td>
 859<td class="tabledata"/>
 860</tr>
 861
 862<tr>
 863<td class="tabledata">H5C</td>
 864<td class="tabledata">0.5480</td>
 865<td class="tabledata">0.7210</td>
 866<td class="tabledata">0.2816</td>
 867<td class="tabledata">0.110*</td>
 868<td class="tabledata"/>
 869</tr>
 870
 871<tr>
 872<td class="tabledata">H5D</td>
 873<td class="tabledata">0.5632</td>
 874<td class="tabledata">0.6478</td>
 875<td class="tabledata">0.3760</td>
 876<td class="tabledata">0.110*</td>
 877<td class="tabledata"/>
 878</tr>
 879
 880<tr>
 881<td class="tabledata">C6</td>
 882<td class="tabledata"><span style="font-family:Times">?</span>0.4658 (7)</td>
 883<td class="tabledata">0.7409 (7)</td>
 884<td class="tabledata">0.0621 (6)</td>
 885<td class="tabledata">0.0848 (19)</td>
 886<td class="tabledata"/>
 887</tr>
 888
 889<tr>
 890<td class="tabledata">H6A</td>
 891<td class="tabledata"><span style="font-family:Times">?</span>0.5406</td>
 892<td class="tabledata">0.7909</td>
 893<td class="tabledata">0.0249</td>
 894<td class="tabledata">0.127*</td>
 895<td class="tabledata"/>
 896</tr>
 897
 898<tr>
 899<td class="tabledata">H6B</td>
 900<td class="tabledata"><span style="font-family:Times">?</span>0.5090</td>
 901<td class="tabledata">0.6967</td>
 902<td class="tabledata">0.1050</td>
 903<td class="tabledata">0.127*</td>
 904<td class="tabledata"/>
 905</tr>
 906
 907<tr>
 908<td class="tabledata">H6C</td>
 909<td class="tabledata"><span style="font-family:Times">?</span>0.4327</td>
 910<td class="tabledata">0.6872</td>
 911<td class="tabledata">0.0151</td>
 912<td class="tabledata">0.127*</td>
 913<td class="tabledata"/>
 914</tr>
 915
 916<tr>
 917<td class="tabledata">C7</td>
 918<td class="tabledata"><span style="font-family:Times">?</span>0.3346 (5)</td>
 919<td class="tabledata">0.8148 (5)</td>
 920<td class="tabledata">0.1261 (4)</td>
 921<td class="tabledata">0.0537 (9)</td>
 922<td class="tabledata"/>
 923</tr>
 924
 925<tr>
 926<td class="tabledata">C8</td>
 927<td class="tabledata"><span style="font-family:Times">?</span>0.3053 (6)</td>
 928<td class="tabledata">0.9339 (5)</td>
 929<td class="tabledata">0.1395 (4)</td>
 930<td class="tabledata">0.0543 (9)</td>
 931<td class="tabledata"/>
 932</tr>
 933
 934<tr>
 935<td class="tabledata">H8A</td>
 936<td class="tabledata"><span style="font-family:Times">?</span>0.3682</td>
 937<td class="tabledata">0.9912</td>
 938<td class="tabledata">0.1079</td>
 939<td class="tabledata">0.065*</td>
 940<td class="tabledata"/>
 941</tr>
 942
 943<tr>
 944<td class="tabledata">C9</td>
 945<td class="tabledata"><span style="font-family:Times">?</span>0.1645 (5)</td>
 946<td class="tabledata">0.9538 (4)</td>
 947<td class="tabledata">0.2091 (3)</td>
 948<td class="tabledata">0.0464 (8)</td>
 949<td class="tabledata"/>
 950</tr>
 951
 952<tr>
 953<td class="tabledata">C10</td>
 954<td class="tabledata"><span style="font-family:Times">?</span>0.0833 (7)</td>
 955<td class="tabledata">1.0697 (5)</td>
 956<td class="tabledata">0.2516 (5)</td>
 957<td class="tabledata">0.0689 (14)</td>
 958<td class="tabledata"/>
 959</tr>
 960
 961<tr>
 962<td class="tabledata">H10B</td>
 963<td class="tabledata">0.0128</td>
 964<td class="tabledata">1.0559</td>
 965<td class="tabledata">0.2979</td>
 966<td class="tabledata">0.103*</td>
 967<td class="tabledata"/>
 968</tr>
 969
 970<tr>
 971<td class="tabledata">H10C</td>
 972<td class="tabledata"><span style="font-family:Times">?</span>0.1429</td>
 973<td class="tabledata">1.1160</td>
 974<td class="tabledata">0.2873</td>
 975<td class="tabledata">0.103*</td>
 976<td class="tabledata"/>
 977</tr>
 978
 979<tr>
 980<td class="tabledata">H10D</td>
 981<td class="tabledata"><span style="font-family:Times">?</span>0.0676</td>
 982<td class="tabledata">1.1116</td>
 983<td class="tabledata">0.1969</td>
 984<td class="tabledata">0.103*</td>
 985<td class="tabledata"/>
 986</tr>
 987
 988<tr>
 989<td class="tabledata">C11</td>
 990<td class="tabledata"><span style="font-family:Times">?</span>0.2363 (8)</td>
 991<td class="tabledata">0.7287 (5)</td>
 992<td class="tabledata">0.5941 (5)</td>
 993<td class="tabledata">0.0694 (13)</td>
 994<td class="tabledata"/>
 995</tr>
 996
 997<tr>
 998<td class="tabledata">H11A</td>
 999<td class="tabledata"><span style="font-family:Times">?</span>0.3011</td>
1000<td class="tabledata">0.7812</td>
1001<td class="tabledata">0.5520</td>
1002<td class="tabledata">0.104*</td>
1003<td class="tabledata"/>
1004</tr>
1005
1006<tr>
1007<td class="tabledata">H11B</td>
1008<td class="tabledata"><span style="font-family:Times">?</span>0.2042</td>
1009<td class="tabledata">0.7641</td>
1010<td class="tabledata">0.6630</td>
1011<td class="tabledata">0.104*</td>
1012<td class="tabledata"/>
1013</tr>
1014
1015<tr>
1016<td class="tabledata">H11C</td>
1017<td class="tabledata"><span style="font-family:Times">?</span>0.2906</td>
1018<td class="tabledata">0.6553</td>
1019<td class="tabledata">0.5920</td>
1020<td class="tabledata">0.104*</td>
1021<td class="tabledata"/>
1022</tr>
1023
1024<tr>
1025<td class="tabledata">C12</td>
1026<td class="tabledata"><span style="font-family:Times">?</span>0.1004 (6)</td>
1027<td class="tabledata">0.7059 (4)</td>
1028<td class="tabledata">0.5551 (3)</td>
1029<td class="tabledata">0.0509 (8)</td>
1030<td class="tabledata"/>
1031</tr>
1032
1033<tr>
1034<td class="tabledata">C13</td>
1035<td class="tabledata">0.0213 (7)</td>
1036<td class="tabledata">0.6372 (4)</td>
1037<td class="tabledata">0.5865 (4)</td>
1038<td class="tabledata">0.0572 (9)</td>
1039<td class="tabledata"/>
1040</tr>
1041
1042<tr>
1043<td class="tabledata">H13A</td>
1044<td class="tabledata">0.0383</td>
1045<td class="tabledata">0.5892</td>
1046<td class="tabledata">0.6401</td>
1047<td class="tabledata">0.069*</td>
1048<td class="tabledata"/>
1049</tr>
1050
1051<tr>
1052<td class="tabledata">C14</td>
1053<td class="tabledata">0.1155 (6)</td>
1054<td class="tabledata">0.6525 (4)</td>
1055<td class="tabledata">0.5233 (3)</td>
1056<td class="tabledata">0.0475 (7)</td>
1057<td class="tabledata"/>
1058</tr>
1059
1060<tr>
1061<td class="tabledata">C15</td>
1062<td class="tabledata">0.2634 (6)</td>
1063<td class="tabledata">0.5992 (5)</td>
1064<td class="tabledata">0.5268 (5)</td>
1065<td class="tabledata">0.0657 (12)</td>
1066<td class="tabledata"/>
1067</tr>
1068
1069<tr>
1070<td class="tabledata">H15A</td>
1071<td class="tabledata">0.3006</td>
1072<td class="tabledata">0.6251</td>
1073<td class="tabledata">0.4726</td>
1074<td class="tabledata">0.099*</td>
1075<td class="tabledata"/>
1076</tr>
1077
1078<tr>
1079<td class="tabledata">H15B</td>
1080<td class="tabledata">0.2510</td>
1081<td class="tabledata">0.5145</td>
1082<td class="tabledata">0.5189</td>
1083<td class="tabledata">0.099*</td>
1084<td class="tabledata"/>
1085</tr>
1086
1087<tr>
1088<td class="tabledata">H15C</td>
1089<td class="tabledata">0.3345</td>
1090<td class="tabledata">0.6234</td>
1091<td class="tabledata">0.5912</td>
1092<td class="tabledata">0.099*</td>
1093<td class="tabledata"/>
1094</tr>
1095
1096<tr>
1097<td class="tabledata">C16</td>
1098<td class="tabledata">0.1073 (7)</td>
1099<td class="tabledata">0.8553 (6)</td>
1100<td class="tabledata">0.0647 (4)</td>
1101<td class="tabledata">0.0666 (14)</td>
1102<td class="tabledata"/>
1103</tr>
1104
1105<tr>
1106<td class="tabledata">H16A</td>
1107<td class="tabledata">0.0727</td>
1108<td class="tabledata">0.7937</td>
1109<td class="tabledata">0.0979</td>
1110<td class="tabledata">0.100*</td>
1111<td class="tabledata"/>
1112</tr>
1113
1114<tr>
1115<td class="tabledata">H16B</td>
1116<td class="tabledata">0.1547</td>
1117<td class="tabledata">0.8208</td>
1118<td class="tabledata">0.0150</td>
1119<td class="tabledata">0.100*</td>
1120<td class="tabledata"/>
1121</tr>
1122
1123<tr>
1124<td class="tabledata">H16C</td>
1125<td class="tabledata">0.0228</td>
1126<td class="tabledata">0.8998</td>
1127<td class="tabledata">0.0314</td>
1128<td class="tabledata">0.100*</td>
1129<td class="tabledata"/>
1130</tr>
1131
1132<tr>
1133<td class="tabledata">C17</td>
1134<td class="tabledata">0.2195 (5)</td>
1135<td class="tabledata">0.9358 (4)</td>
1136<td class="tabledata">0.1424 (3)</td>
1137<td class="tabledata">0.0462 (8)</td>
1138<td class="tabledata"/>
1139</tr>
1140
1141<tr>
1142<td class="tabledata">C18</td>
1143<td class="tabledata">0.2983 (6)</td>
1144<td class="tabledata">1.0353 (4)</td>
1145<td class="tabledata">0.1273 (4)</td>
1146<td class="tabledata">0.0528 (9)</td>
1147<td class="tabledata"/>
1148</tr>
1149
1150<tr>
1151<td class="tabledata">H18A</td>
1152<td class="tabledata">0.2891</td>
1153<td class="tabledata">1.0679</td>
1154<td class="tabledata">0.0658</td>
1155<td class="tabledata">0.063*</td>
1156<td class="tabledata"/>
1157</tr>
1158
1159<tr>
1160<td class="tabledata">C19</td>
1161<td class="tabledata">0.3919 (5)</td>
1162<td class="tabledata">1.0756 (4)</td>
1163<td class="tabledata">0.2202 (4)</td>
1164<td class="tabledata">0.0459 (8)</td>
1165<td class="tabledata"/>
1166</tr>
1167
1168<tr>
1169<td class="tabledata">C20</td>
1170<td class="tabledata">0.5065 (7)</td>
1171<td class="tabledata">1.1759 (5)</td>
1172<td class="tabledata">0.2532 (5)</td>
1173<td class="tabledata">0.0652 (13)</td>
1174<td class="tabledata"/>
1175</tr>
1176
1177<tr>
1178<td class="tabledata">H20A</td>
1179<td class="tabledata">0.5515</td>
1180<td class="tabledata">1.1781</td>
1181<td class="tabledata">0.3254</td>
1182<td class="tabledata">0.098*</td>
1183<td class="tabledata"/>
1184</tr>
1185
1186<tr>
1187<td class="tabledata">H20B</td>
1188<td class="tabledata">0.4578</td>
1189<td class="tabledata">1.2490</td>
1190<td class="tabledata">0.2373</td>
1191<td class="tabledata">0.098*</td>
1192<td class="tabledata"/>
1193</tr>
1194
1195<tr>
1196<td class="tabledata">H20C</td>
1197<td class="tabledata">0.5835</td>
1198<td class="tabledata">1.1650</td>
1199<td class="tabledata">0.2180</td>
1200<td class="tabledata">0.098*</td>
1201<td class="tabledata"/>
1202</tr>
1203
1204<tr>
1205<td class="tabledata">N1</td>
1206<td class="tabledata">0.7643 (6)</td>
1207<td class="tabledata">0.4506 (5)</td>
1208<td class="tabledata">0.1574 (5)</td>
1209<td class="tabledata">0.0806 (16)</td>
1210<td class="tabledata"/>
1211</tr>
1212
1213<tr>
1214<td class="tabledata">O1</td>
1215<td class="tabledata">0.8224 (7)</td>
1216<td class="tabledata">0.5308 (6)</td>
1217<td class="tabledata">0.2225 (5)</td>
1218<td class="tabledata">0.1116 (18)*</td>
1219<td class="tabledata"/>
1220</tr>
1221
1222<tr>
1223<td class="tabledata">O2</td>
1224<td class="tabledata">0.7028 (11)</td>
1225<td class="tabledata">0.3695 (9)</td>
1226<td class="tabledata">0.1665 (7)</td>
1227<td class="tabledata">0.164 (3)*</td>
1228<td class="tabledata"/>
1229</tr>
1230
1231<tr>
1232<td class="tabledata">O3</td>
1233<td class="tabledata">0.7830 (17)</td>
1234<td class="tabledata">0.4749 (13)</td>
1235<td class="tabledata">0.0795 (12)</td>
1236<td class="tabledata">0.247 (6)*</td>
1237<td class="tabledata"/>
1238</tr>
1239</table>
1240</div>
1241
1242<!-- endtablewrapcoordsdiv -->
1243<div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
1244displacement parameters (�<sup>2</sup>)</span>
1245<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
1246<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1247<tr>
1248<td class="tabledata"/>
1249<td class="tabledata"><i>U</i><sup>11</sup></td>
1250<td class="tabledata"><i>U</i><sup>22</sup></td>
1251<td class="tabledata"><i>U</i><sup>33</sup></td>
1252<td class="tabledata"><i>U</i><sup>12</sup></td>
1253<td class="tabledata"><i>U</i><sup>13</sup></td>
1254<td class="tabledata"><i>U</i><sup>23</sup></td>
1255</tr>
1256
1257<tr>
1258<td class="tabledata">Cd1</td>
1259<td class="tabledata">0.0405 (2)</td>
1260<td class="tabledata">0.0371 (2)</td>
1261<td class="tabledata">0.0402 (2)</td>
1262<td class="tabledata"><span style="font-family:Times">?</span>0.00263 (12)</td>
1263<td class="tabledata">0.00835 (13)</td>
1264<td class="tabledata">0.00418 (12)</td>
1265</tr>
1266
1267<tr>
1268<td class="tabledata">O4</td>
1269<td class="tabledata">0.0536 (12)</td>
1270<td class="tabledata">0.0644 (18)</td>
1271<td class="tabledata">0.0442 (11)</td>
1272<td class="tabledata">0.0005 (9)</td>
1273<td class="tabledata">0.0059 (9)</td>
1274<td class="tabledata"><span style="font-family:Times">?</span>0.0028 (10)</td>
1275</tr>
1276
1277<tr>
1278<td class="tabledata">O5</td>
1279<td class="tabledata">0.0618 (15)</td>
1280<td class="tabledata">0.0429 (11)</td>
1281<td class="tabledata">0.0496 (14)</td>
1282<td class="tabledata">0.0006 (11)</td>
1283<td class="tabledata">0.0051 (9)</td>
1284<td class="tabledata"><span style="font-family:Times">?</span>0.0030 (9)</td>
1285</tr>
1286
1287<tr>
1288<td class="tabledata">O6</td>
1289<td class="tabledata">0.079 (2)</td>
1290<td class="tabledata">0.068 (2)</td>
1291<td class="tabledata">0.0463 (17)</td>
1292<td class="tabledata"><span style="font-family:Times">?</span>0.0047 (17)</td>
1293<td class="tabledata">0.0045 (13)</td>
1294<td class="tabledata"><span style="font-family:Times">?</span>0.0119 (13)</td>
1295</tr>
1296
1297<tr>
1298<td class="tabledata">N2</td>
1299<td class="tabledata">0.0505 (12)</td>
1300<td class="tabledata">0.0401 (10)</td>
1301<td class="tabledata">0.0565 (19)</td>
1302<td class="tabledata"><span style="font-family:Times">?</span>0.0024 (10)</td>
1303<td class="tabledata">0.0156 (13)</td>
1304<td class="tabledata"><span style="font-family:Times">?</span>0.0010 (10)</td>
1305</tr>
1306
1307<tr>
1308<td class="tabledata">N3</td>
1309<td class="tabledata">0.0675 (15)</td>
1310<td class="tabledata">0.0397 (16)</td>
1311<td class="tabledata">0.070 (3)</td>
1312<td class="tabledata"><span style="font-family:Times">?</span>0.0119 (14)</td>
1313<td class="tabledata">0.0175 (19)</td>
1314<td class="tabledata"><span style="font-family:Times">?</span>0.0051 (14)</td>
1315</tr>
1316
1317<tr>
1318<td class="tabledata">N4</td>
1319<td class="tabledata">0.0429 (13)</td>
1320<td class="tabledata">0.0510 (12)</td>
1321<td class="tabledata">0.051 (2)</td>
1322<td class="tabledata"><span style="font-family:Times">?</span>0.0062 (11)</td>
1323<td class="tabledata">0.0065 (11)</td>
1324<td class="tabledata">0.0048 (14)</td>
1325</tr>
1326
1327<tr>
1328<td class="tabledata">N5</td>
1329<td class="tabledata">0.0432 (9)</td>
1330<td class="tabledata">0.0431 (12)</td>
1331<td class="tabledata">0.0471 (15)</td>
1332<td class="tabledata"><span style="font-family:Times">?</span>0.0030 (8)</td>
1333<td class="tabledata">0.0076 (8)</td>
1334<td class="tabledata">0.0091 (11)</td>
1335</tr>
1336
1337<tr>
1338<td class="tabledata">N6</td>
1339<td class="tabledata">0.0595 (18)</td>
1340<td class="tabledata">0.0430 (19)</td>
1341<td class="tabledata">0.0497 (19)</td>
1342<td class="tabledata">0.0036 (14)</td>
1343<td class="tabledata">0.0214 (15)</td>
1344<td class="tabledata">0.0103 (13)</td>
1345</tr>
1346
1347<tr>
1348<td class="tabledata">N7</td>
1349<td class="tabledata">0.0581 (15)</td>
1350<td class="tabledata">0.0460 (15)</td>
1351<td class="tabledata">0.0482 (16)</td>
1352<td class="tabledata">0.0079 (11)</td>
1353<td class="tabledata">0.0175 (12)</td>
1354<td class="tabledata">0.0144 (12)</td>
1355</tr>
1356
1357<tr>
1358<td class="tabledata">N8</td>
1359<td class="tabledata">0.0434 (14)</td>
1360<td class="tabledata">0.0460 (14)</td>
1361<td class="tabledata">0.0456 (10)</td>
1362<td class="tabledata"><span style="font-family:Times">?</span>0.0075 (11)</td>
1363<td class="tabledata">0.0050 (10)</td>
1364<td class="tabledata">0.0097 (11)</td>
1365</tr>
1366
1367<tr>
1368<td class="tabledata">N9</td>
1369<td class="tabledata">0.0458 (18)</td>
1370<td class="tabledata">0.0451 (18)</td>
1371<td class="tabledata">0.0430 (12)</td>
1372<td class="tabledata"><span style="font-family:Times">?</span>0.0069 (11)</td>
1373<td class="tabledata">0.0113 (12)</td>
1374<td class="tabledata">0.0045 (12)</td>
1375</tr>
1376
1377<tr>
1378<td class="tabledata">N10</td>
1379<td class="tabledata">0.0557 (16)</td>
1380<td class="tabledata">0.0430 (17)</td>
1381<td class="tabledata">0.0392 (15)</td>
1382<td class="tabledata"><span style="font-family:Times">?</span>0.0088 (11)</td>
1383<td class="tabledata">0.0116 (10)</td>
1384<td class="tabledata">0.0023 (9)</td>
1385</tr>
1386
1387<tr>
1388<td class="tabledata">C1</td>
1389<td class="tabledata">0.148 (6)</td>
1390<td class="tabledata">0.059 (4)</td>
1391<td class="tabledata">0.116 (6)</td>
1392<td class="tabledata"><span style="font-family:Times">?</span>0.019 (4)</td>
1393<td class="tabledata">0.031 (5)</td>
1394<td class="tabledata"><span style="font-family:Times">?</span>0.038 (3)</td>
1395</tr>
1396
1397<tr>
1398<td class="tabledata">C2</td>
1399<td class="tabledata">0.093 (2)</td>
1400<td class="tabledata">0.044 (2)</td>
1401<td class="tabledata">0.072 (3)</td>
1402<td class="tabledata"><span style="font-family:Times">?</span>0.0035 (19)</td>
1403<td class="tabledata">0.022 (3)</td>
1404<td class="tabledata"><span style="font-family:Times">?</span>0.0101 (18)</td>
1405</tr>
1406
1407<tr>
1408<td class="tabledata">C3</td>
1409<td class="tabledata">0.0842 (19)</td>
1410<td class="tabledata">0.053 (3)</td>
1411<td class="tabledata">0.088 (4)</td>
1412<td class="tabledata">0.004 (2)</td>
1413<td class="tabledata">0.040 (3)</td>
1414<td class="tabledata"><span style="font-family:Times">?</span>0.012 (2)</td>
1415</tr>
1416
1417<tr>
1418<td class="tabledata">C4</td>
1419<td class="tabledata">0.0555 (13)</td>
1420<td class="tabledata">0.045 (2)</td>
1421<td class="tabledata">0.059 (3)</td>
1422<td class="tabledata">0.0029 (12)</td>
1423<td class="tabledata">0.0205 (19)</td>
1424<td class="tabledata">0.0004 (15)</td>
1425</tr>
1426
1427<tr>
1428<td class="tabledata">C5</td>
1429<td class="tabledata">0.0479 (17)</td>
1430<td class="tabledata">0.077 (3)</td>
1431<td class="tabledata">0.086 (4)</td>
1432<td class="tabledata">0.002 (2)</td>
1433<td class="tabledata">0.010 (3)</td>
1434<td class="tabledata"><span style="font-family:Times">?</span>0.013 (3)</td>
1435</tr>
1436
1437<tr>
1438<td class="tabledata">C6</td>
1439<td class="tabledata">0.054 (3)</td>
1440<td class="tabledata">0.100 (3)</td>
1441<td class="tabledata">0.082 (4)</td>
1442<td class="tabledata"><span style="font-family:Times">?</span>0.009 (2)</td>
1443<td class="tabledata"><span style="font-family:Times">?</span>0.010 (2)</td>
1444<td class="tabledata"><span style="font-family:Times">?</span>0.004 (3)</td>
1445</tr>
1446
1447<tr>
1448<td class="tabledata">C7</td>
1449<td class="tabledata">0.0426 (17)</td>
1450<td class="tabledata">0.0707 (17)</td>
1451<td class="tabledata">0.045 (2)</td>
1452<td class="tabledata">0.0005 (13)</td>
1453<td class="tabledata">0.0080 (12)</td>
1454<td class="tabledata">0.0024 (18)</td>
1455</tr>
1456
1457<tr>
1458<td class="tabledata">C8</td>
1459<td class="tabledata">0.0503 (19)</td>
1460<td class="tabledata">0.0663 (15)</td>
1461<td class="tabledata">0.045 (2)</td>
1462<td class="tabledata">0.0131 (14)</td>
1463<td class="tabledata">0.0091 (14)</td>
1464<td class="tabledata">0.0079 (18)</td>
1465</tr>
1466
1467<tr>
1468<td class="tabledata">C9</td>
1469<td class="tabledata">0.0482 (17)</td>
1470<td class="tabledata">0.0466 (11)</td>
1471<td class="tabledata">0.045 (2)</td>
1472<td class="tabledata">0.0081 (10)</td>
1473<td class="tabledata">0.0124 (13)</td>
1474<td class="tabledata">0.0054 (15)</td>
1475</tr>
1476
1477<tr>
1478<td class="tabledata">C10</td>
1479<td class="tabledata">0.071 (3)</td>
1480<td class="tabledata">0.0418 (14)</td>
1481<td class="tabledata">0.085 (4)</td>
1482<td class="tabledata">0.0075 (18)</td>
1483<td class="tabledata">0.006 (3)</td>
1484<td class="tabledata">0.005 (2)</td>
1485</tr>
1486
1487<tr>
1488<td class="tabledata">C11</td>
1489<td class="tabledata">0.089 (3)</td>
1490<td class="tabledata">0.066 (3)</td>
1491<td class="tabledata">0.064 (3)</td>
1492<td class="tabledata"><span style="font-family:Times">?</span>0.009 (2)</td>
1493<td class="tabledata">0.043 (3)</td>
1494<td class="tabledata">0.000 (2)</td>
1495</tr>
1496
1497<tr>
1498<td class="tabledata">C12</td>
1499<td class="tabledata">0.074 (2)</td>
1500<td class="tabledata">0.039 (2)</td>
1501<td class="tabledata">0.043 (2)</td>
1502<td class="tabledata"><span style="font-family:Times">?</span>0.0074 (16)</td>
1503<td class="tabledata">0.0224 (17)</td>
1504<td class="tabledata"><span style="font-family:Times">?</span>0.0003 (14)</td>
1505</tr>
1506
1507<tr>
1508<td class="tabledata">C13</td>
1509<td class="tabledata">0.081 (3)</td>
1510<td class="tabledata">0.046 (2)</td>
1511<td class="tabledata">0.044 (2)</td>
1512<td class="tabledata"><span style="font-family:Times">?</span>0.0043 (18)</td>
1513<td class="tabledata">0.0141 (18)</td>
1514<td class="tabledata">0.0110 (15)</td>
1515</tr>
1516
1517<tr>
1518<td class="tabledata">C14</td>
1519<td class="tabledata">0.0612 (19)</td>
1520<td class="tabledata">0.033 (2)</td>
1521<td class="tabledata">0.044 (2)</td>
1522<td class="tabledata"><span style="font-family:Times">?</span>0.0021 (14)</td>
1523<td class="tabledata">0.0061 (15)</td>
1524<td class="tabledata">0.0065 (13)</td>
1525</tr>
1526
1527<tr>
1528<td class="tabledata">C15</td>
1529<td class="tabledata">0.061 (2)</td>
1530<td class="tabledata">0.051 (3)</td>
1531<td class="tabledata">0.078 (4)</td>
1532<td class="tabledata">0.0071 (19)</td>
1533<td class="tabledata">0.003 (2)</td>
1534<td class="tabledata">0.016 (2)</td>
1535</tr>
1536
1537<tr>
1538<td class="tabledata">C16</td>
1539<td class="tabledata">0.067 (3)</td>
1540<td class="tabledata">0.080 (3)</td>
1541<td class="tabledata">0.0456 (19)</td>
1542<td class="tabledata"><span style="font-family:Times">?</span>0.015 (2)</td>
1543<td class="tabledata">0.0061 (19)</td>
1544<td class="tabledata"><span style="font-family:Times">?</span>0.002 (2)</td>
1545</tr>
1546
1547<tr>
1548<td class="tabledata">C17…

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