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  33<h1 class="suptitle">supplementary materials</h1>
  34
  35<br/>
  36<div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./at2548.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2548sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2548sup1&amp;Qmime=cif">
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  39
  40<p class="scheme"><img src="./at2548contents.gif" alt="at2548 scheme"/></p>
  41
  42<div class="bibline">
  43<p><i>Acta Cryst.</i> (2008). E<b>64</b>,
  44m540����[ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808006569">doi:10.1107/S1600536808006569</a>
  45]</p>
  46</div>
  47
  48<h3>Tetrakis[3-(2-pyridylamino)pyridine-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>N</i></span>]nickel(II) diperchlorate ethanol
  49disolvate</h3>
  50
  51<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wang,%20Z.-M.">
  52Z.-M. Wang</a></h3>
  53
  54<div class="abstract"><a id="abstract" name="abstract"/> 
  55
  56<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  57</div>
  58
  59<!-- endheading2div -->
  60<p>In the title compound, [Ni(C<span class="inf"><sub>10</sub></span>H<span class="inf"><sub>9</sub></span>N<span class="inf"><sub>3</sub></span>)<span class="inf"><sub>4</sub></span>](ClO<span class="inf"><sub>4</sub></span>)<span class="inf"><sub>2</sub></span>�2C<span class="inf"><sub>2</sub></span>H<span class="inf"><sub>5</sub></span>OH, the metal centre exhibits a
  61four-coordinated environment with four pyridine N atoms of the four
  62different dipyridylamine ligands. A twofold rotation axis passes
  63through the Ni atom. N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O and N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>N hydrogen bonds
  64are present in the crystal structure.</p>
  65</div>
  66
  67<!-- endabstractdiv -->
  68<div class="contentslist">
  69<ul>
  70<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
  71
  72<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
  73
  74<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
  75
  76<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
  77
  78<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
  79
  80<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
  81
  82<li><a title="(I)" href="#chemicalname1">Tetrakis[3-(2-pyridylamino)pyridine-<span style="font-family:Times">?</span><i>N</i>]nickel(II)
  83bis(perchlorate) ethanol disolvate</a> 
  84
  85<ul>
  86<li><a title="Crystal data" href="#crystaldata1">Crystal
  87data</a></li>
  88
  89<li><a title="Data collection" href="#datacollection1">Data
  90collection</a></li>
  91
  92<li><a title="Refinement data" href="#refinementdata1">Refinement
  93data</a></li>
  94
  95<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
  96
  97<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
  98coordinates</a></li>
  99
 100<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 101
 102<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 103
 104<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 105
 106<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 107</ul>
 108</li>
 109
 110<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></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>In recent years, the rational design and assembly of
 124metal-organic frameworks (MOFs) with well regulated network
 125structures have received remarkable attention in order to develop
 126new functional materials with potential applications (Moulton &amp;
 127Zaworotko, 2001). Nevertheless, it is still a great challenge to
 128predict the exact structures and compositions of polymeric
 129compounds assembled in a helical motif, although some structures
 130with various helices have been reported in MOFs. So far, much of
 131the research has been concentrated on the exploitation of angular
 132ligands with a molecular angle, such as ligands with a T-shape,
 133V-shape <i>etc</i>, in the construction of versatile coordination
 134polymer architectures (Gudbjartson <i>et al.</i>, 1999; Su <i>et
 135al.</i>, 2003, Zhou <i>et al.</i>, 2006). In this paper, we report
 136the synthesis and crystal structure of the title complex with a
 137V-shaped ligand,(I).</p>
 138
 139<p>As shown in Fig. 1, the complex I is located twofold axis
 140<i>via</i> the 2,3'-dipyridylamine (<i>L</i>) ligands. That I
 141is a neutral, mononuclear molecule with the Ni(II) atom in a square
 142coordination geometry with four pyridine nitrogen atoms of the four
 143different <i>L</i> ligands. The Ni-N bond lengths range from
 1442.013�(2) to 2.019�(2)� (Table1), and the
 145N(1)-Ni-N(4) angle is 179.09�(11)�, it can be seen that
 146the Ni(II) ions together with the four nitrogen atoms form a
 147perfect square geometry, and this ideal quadrangle structure is
 148rare in the coordination geometry of Ni(II) atom. Four <i>L</i>
 149ligands present monodenate fashion. Two O atoms of the
 150uncoordinated ClO<sub>4</sub> anions form the acceptors of
 151intermolecular hydrogen bonds and weak interactions, which link the
 152discrete units to form a two-dimensional supramolecular structure.
 153The ethanol molecule present in I only functioned as an acceptor of
 154intramolecular hydrogen bonds between the oxygen atoms of ethonal
 155and amino nitrogen atoms of the ligand (Table 2), which stabilize
 156the extended structure.</p>
 157</div>
 158
 159<!-- endcommentdiv -->
 160<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
 161
 162<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 163</div>
 164
 165<!-- endheading2div -->
 166<p>For related literature, see: Moulton &amp; Zaworotko (2001); Su
 167<i>et al.</i> (2003); Zhou <i>et al.</i> (2006); Biradha <i>et
 168al.</i> (1999); Gudbjartson <i>et al.</i> (1999).</p>
 169</div>
 170
 171<!-- endrelatedliteraturediv -->
 172<div class="experimental"><a id="experimental" name="experimental"/> 
 173
 174<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 175</div>
 176
 177<!-- endheading2div -->
 178<p>NiClO<sub>4</sub> (0.027 g, 0.013 mmol), <i>L</i> (0.025 g,
 1790.014 mmol) were added in a solvent of methanol, the mixture was
 180heated for 6 h under reflux. During the process stirring and influx
 181were required. The resultant was then filtered to give a pure
 182solution which was infiltrated by diethyl ether freely in a closed
 183vessel, Two weeks later some single crystals of the size suitable
 184for X-Ray diffraction analysis.</p>
 185</div>
 186
 187<!-- endexperimentaldiv -->
 188<div class="refinement"><a id="refinement" name="refinement"/> 
 189
 190<div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 191</div>
 192
 193<!-- endheading2div -->
 194<p>The H atoms (pyridine ring) were placed in calculated positions
 195[C-H = 0.93 - 0.97 � and N-H = 0.86 �] and refined using
 196a riding model, with <i>U</i><sub>iso</sub>(H) =
 1971.2<i>U</i><sub>eq</sub>(C,<i>N</i>) or
 1981.5<i>U</i><sub>eq</sub>(C<sub>methyl</sub>).</p>
 199</div>
 200
 201<!-- endrefinementdiv -->
 202<div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
 203
 204<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 205</div>
 206
 207<!-- endheading2div -->
 208<p>Data collection: <i>APEX2</i> (Bruker, 2004); cell refinement:
 209<i>SAINT</i> (Bruker, 2004); data reduction: <i>SAINT</i> (Bruker,
 2102004); program(s) used to solve structure: <i>SHELXS97</i>
 211(Sheldrick, 2008); program(s) used to refine structure:
 212<i>SHELXL97</i> (Sheldrick, 2008); molecular graphics:
 213<i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
 214for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
 215</div>
 216
 217<!-- endcomputingdetailsdiv -->
 218<div class="schemes"><a href="./at2548scheme1.gif"/></div>
 219
 220<!-- endschemesdiv -->
 221<div class="figures"><a id="figures" name="figures"/> 
 222
 223<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 224</div>
 225
 226<!-- endheading2div -->
 227<table style="table-layout:fixed" width="100%" class="nodecs">
 228<colgroup span="2">
 229<col width="110"/>
 230<col/></colgroup>
 231
 232<tr>
 233<td class="nodecs" align="center" width="110"><a href="./at2548fig1.html"><img width="100" src="./at2548fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
 234<td class="nodecs" valign="middle">Fig. 1. The asymmetric unit of
 235(I), showing 30% probability displacement ellipsoids [symmetrical
 236code: (i) -<i>x</i>, <i>y</i>, 1/2 - <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"/>Tetrakis[3-(2-pyridylamino)pyridine-<span style="font-family:Times">?</span><i>N</i>]nickel(II)
 244bis(perchlorate) ethanol disolvate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 245</div>
 246
 247<!-- endheading2div -->
 248<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 249<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 250<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 251<colgroup span="2">
 252<col width="50%"/>
 253<col width="50%"/></colgroup>
 254
 255<tr>
 256<td width="50%" class="tabledata">
 257[Ni(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)<sub>4</sub>](ClO<sub>4</sub>)<sub>
 2582</sub>�2C<sub>2</sub>H<sub>6</sub>O</td>
 259<td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
 2602152</td>
 261</tr>
 262
 263<tr>
 264<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 2651034.55</td>
 266<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.416 Mg
 267m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 268</tr>
 269
 270<tr>
 271<td width="50%" class="tabledata">Monoclinic,
 272<i>C</i>2/<i>c</i></td>
 273<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
 274<span style="font-family:Times">?</span> = 0.71073 �</td>
 275</tr>
 276
 277<tr>
 278<td width="50%" class="tabledata">Hall symbol: -C 2yc</td>
 279<td width="50%" class="tabledata">Cell parameters from 4315
 280reflections</td>
 281</tr>
 282
 283<tr>
 284<td width="50%" class="tabledata"><i>a</i> = 27.767 (4) �</td>
 285<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 1.6-25.1�</td>
 286</tr>
 287
 288<tr>
 289<td width="50%" class="tabledata"><i>b</i> = 10.7067 (14)
 290</td>
 291<td width="50%" class="tabledata">� = 0.58 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 292</tr>
 293
 294<tr>
 295<td width="50%" class="tabledata"><i>c</i> = 18.144 (2) �</td>
 296<td width="50%" class="tabledata"><i>T</i> = 298 (2) K</td>
 297</tr>
 298
 299<tr>
 300<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 115.891 (9)�</td>
 301<td width="50%" class="tabledata">Block, green</td>
 302</tr>
 303
 304<tr>
 305<td width="50%" class="tabledata"><i>V</i> = 4852.6 (11)
 306<sup>3</sup></td>
 307<td width="50%" class="tabledata">0.32 � 0.22 � 0.17
 308mm</td>
 309</tr>
 310
 311<tr>
 312<td width="50%" class="tabledata"><i>Z</i> = 4</td>
 313<td width="50%" class="tabledata"/>
 314</tr>
 315</table>
 316
 317<!-- endtabledatatable -->
 318</div>
 319
 320<!-- endtablewrapcrystaldatalongdiv -->
 321<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 322collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 323<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 324<colgroup span="2">
 325<col width="50%"/>
 326<col width="50%"/></colgroup>
 327
 328<tr>
 329<td width="50%" class="tabledata">Bruker APEXII area-detector<br/>
 330diffractometer</td>
 331<td width="50%" class="tabledata">4315 independent reflections</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">2875 reflections with <i>I</i>
 338&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 339</tr>
 340
 341<tr>
 342<td width="50%" class="tabledata">Monochromator: graphite</td>
 343<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 3440.044</td>
 345</tr>
 346
 347<tr>
 348<td width="50%" class="tabledata"><i>T</i> = 298(2) K</td>
 349<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
 35025.1�</td>
 351</tr>
 352
 353<tr>
 354<td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
 355<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
 3561.6�</td>
 357</tr>
 358
 359<tr>
 360<td width="50%" class="tabledata">Absorption correction:
 361multi-scan<br/>
 362(SADABS; Sheldrick, 2004)</td>
 363<td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>33?33</td>
 364</tr>
 365
 366<tr>
 367<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.836,
 368<i>T</i><sub>max</sub> = 0.908</td>
 369<td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>12?12</td>
 370</tr>
 371
 372<tr>
 373<td width="50%" class="tabledata">11042 measured reflections</td>
 374<td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>21?21</td>
 375</tr>
 376</table>
 377
 378<!-- endtabledatatable -->
 379</div>
 380
 381<!-- endtablewrapdatacollectionlongdiv -->
 382<div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 383<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 384<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 385<colgroup span="2">
 386<col width="50%"/>
 387<col width="50%"/></colgroup>
 388
 389<tr>
 390<td width="50%" class="tabledata">Refinement on
 391<i>F</i><sup>2</sup></td>
 392<td width="50%" class="tabledata">Secondary atom site location:
 393difference Fourier map</td>
 394</tr>
 395
 396<tr>
 397<td width="50%" class="tabledata">Least-squares matrix: full</td>
 398<td width="50%" class="tabledata">Hydrogen site location: inferred
 399from neighbouring sites</td>
 400</tr>
 401
 402<tr>
 403<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 404&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 4050.048</td>
 406<td width="50%" class="tabledata">H-atom parameters
 407constrained</td>
 408</tr>
 409
 410<tr>
 411<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 4120.134</td>
 413<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>
 4142</sup>) + (0.0501<i>P</i>)<sup>2</sup> + 1.1196<i>P</i>]<br/>
 415where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
 4162<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
 417</tr>
 418
 419<tr>
 420<td width="50%" class="tabledata"><i>S</i> = 1.08</td>
 421<td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.084</td>
 422</tr>
 423
 424<tr>
 425<td width="50%" class="tabledata">4315 reflections</td>
 426<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.35 e
 427<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 428</tr>
 429
 430<tr>
 431<td width="50%" class="tabledata">314 parameters</td>
 432<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.36 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 433</tr>
 434
 435<tr>
 436<td width="50%" class="tabledata">Primary atom site location:
 437structure-invariant direct methods</td>
 438<td width="50%" class="tabledata">Extinction correction: none</td>
 439</tr>
 440</table>
 441
 442<!-- endtabledatatable -->
 443</div>
 444
 445<!-- endtablewraprefinementdatalongdiv -->
 446<div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 447<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 448<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 449<colgroup span="2">
 450<col width="50%"/>
 451<col width="50%"/></colgroup>
 452
 453<tr>
 454<td width="50%" class="tabledata">
 455[Ni(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)<sub>4</sub>](ClO<sub>4</sub>)<sub>
 4562</sub>�2C<sub>2</sub>H<sub>6</sub>O</td>
 457<td width="50%" class="tabledata"><i>V</i> = 4852.6 (11)
 458<sup>3</sup></td>
 459</tr>
 460
 461<tr>
 462<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 4631034.55</td>
 464<td width="50%" class="tabledata"><i>Z</i> = 4</td>
 465</tr>
 466
 467<tr>
 468<td width="50%" class="tabledata">Monoclinic,
 469<i>C</i>2/<i>c</i></td>
 470<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
 471</tr>
 472
 473<tr>
 474<td width="50%" class="tabledata"><i>a</i> = 27.767 (4) �</td>
 475<td width="50%" class="tabledata">� = 0.58 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 476</tr>
 477
 478<tr>
 479<td width="50%" class="tabledata"><i>b</i> = 10.7067 (14)
 480</td>
 481<td width="50%" class="tabledata"><i>T</i> = 298 (2) K</td>
 482</tr>
 483
 484<tr>
 485<td width="50%" class="tabledata"><i>c</i> = 18.144 (2) �</td>
 486<td width="50%" class="tabledata">0.32 � 0.22 � 0.17
 487mm</td>
 488</tr>
 489
 490<tr>
 491<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 115.891 (9)�</td>
 492<td width="50%" class="tabledata"/>
 493</tr>
 494</table>
 495
 496<!-- endtabledatatable -->
 497</div>
 498
 499<!-- endtablewrapcrystaldatashortdiv -->
 500<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 501collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 502<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 503<colgroup span="2">
 504<col width="50%"/>
 505<col width="50%"/></colgroup>
 506
 507<tr>
 508<td width="50%" class="tabledata">Bruker APEXII area-detector<br/>
 509diffractometer</td>
 510<td width="50%" class="tabledata">4315 independent reflections</td>
 511</tr>
 512
 513<tr>
 514<td width="50%" class="tabledata">Absorption correction:
 515multi-scan<br/>
 516(SADABS; Sheldrick, 2004)</td>
 517<td width="50%" class="tabledata">2875 reflections with <i>I</i>
 518&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 519</tr>
 520
 521<tr>
 522<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.836,
 523<i>T</i><sub>max</sub> = 0.908</td>
 524<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 5250.044</td>
 526</tr>
 527
 528<tr>
 529<td width="50%" class="tabledata">11042 measured reflections</td>
 530<td width="50%" class="tabledata"/>
 531</tr>
 532</table>
 533
 534<!-- endtabledatatable -->
 535</div>
 536
 537<!-- endtablewrapdatacollectionshortdiv -->
 538<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 539<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 540<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 541<colgroup span="2">
 542<col width="50%"/>
 543<col width="50%"/></colgroup>
 544
 545<tr>
 546<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 547&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 5480.048</td>
 549<td width="50%" class="tabledata">314 parameters</td>
 550</tr>
 551
 552<tr>
 553<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 5540.134</td>
 555<td width="50%" class="tabledata">H-atom parameters
 556constrained</td>
 557</tr>
 558
 559<tr>
 560<td width="50%" class="tabledata"><i>S</i> = 1.08</td>
 561<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.35 e
 562<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 563</tr>
 564
 565<tr>
 566<td width="50%" class="tabledata">4315 reflections</td>
 567<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.36 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 568</tr>
 569</table>
 570
 571<!-- endtabledatatable -->
 572</div>
 573
 574<!-- endtablewraprefinementdatashortdiv -->
 575<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
 576details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 577<table style="table-layout:fixed" width="100%" class="tabledata">
 578<tr>
 579<td class="tabledata">
 580<p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
 581dihedral angle between two l.s. planes) are estimated using the
 582full covariance matrix. The cell e.s.d.'s are taken into
 583account individually in the estimation of e.s.d.'s in
 584distances, angles and torsion angles; correlations between
 585e.s.d.'s in cell parameters are only used when they are defined
 586by crystal symmetry. An approximate (isotropic) treatment of cell
 587e.s.d.'s is used for estimating e.s.d.'s involving l.s.
 588planes.</p>
 589</td>
 590</tr>
 591
 592<tr>
 593<td class="tabledata">
 594<p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
 595ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
 596goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
 597conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
 598<i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
 599threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
 600used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
 601not relevant to the choice of reflections for refinement.
 602<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
 603about twice as large as those based on <i>F</i>, and <i>R</i>-
 604factors based on ALL data will be even larger.</p>
 605</td>
 606</tr>
 607</table>
 608</div>
 609
 610<!-- endspecialdetailsdiv -->
 611<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
 612equivalent isotropic displacement parameters
 613(�<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
 614<!-- endtoplinkspan -->
 615<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 616<tr>
 617<td class="tabledata"/>
 618<td class="tabledata"><i>x</i></td>
 619<td class="tabledata"><i>y</i></td>
 620<td class="tabledata"><i>z</i></td>
 621<td class="tabledata">
 622<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
 623<td class="tabledata"/>
 624</tr>
 625
 626<tr>
 627<td class="tabledata">Ni1</td>
 628<td class="tabledata">0.5000</td>
 629<td class="tabledata">0.23720 (5)</td>
 630<td class="tabledata">0.7500</td>
 631<td class="tabledata">0.0397 (2)</td>
 632<td class="tabledata"/>
 633</tr>
 634
 635<tr>
 636<td class="tabledata">N1</td>
 637<td class="tabledata">0.54118 (10)</td>
 638<td class="tabledata">0.1032 (2)</td>
 639<td class="tabledata">0.72421 (16)</td>
 640<td class="tabledata">0.0455 (6)</td>
 641<td class="tabledata"/>
 642</tr>
 643
 644<tr>
 645<td class="tabledata">N2</td>
 646<td class="tabledata">0.60983 (11)</td>
 647<td class="tabledata"><span style="font-family:Times">?</span>0.1938 (3)</td>
 648<td class="tabledata">0.80972 (17)</td>
 649<td class="tabledata">0.0586 (8)</td>
 650<td class="tabledata"/>
 651</tr>
 652
 653<tr>
 654<td class="tabledata">H2</td>
 655<td class="tabledata">0.6337</td>
 656<td class="tabledata"><span style="font-family:Times">?</span>0.2349</td>
 657<td class="tabledata">0.8016</td>
 658<td class="tabledata">0.070*</td>
 659<td class="tabledata"/>
 660</tr>
 661
 662<tr>
 663<td class="tabledata">N3</td>
 664<td class="tabledata">0.56191 (11)</td>
 665<td class="tabledata"><span style="font-family:Times">?</span>0.1786 (3)</td>
 666<td class="tabledata">0.88745 (18)</td>
 667<td class="tabledata">0.0577 (7)</td>
 668<td class="tabledata"/>
 669</tr>
 670
 671<tr>
 672<td class="tabledata">N4</td>
 673<td class="tabledata">0.54239 (10)</td>
 674<td class="tabledata">0.3700 (2)</td>
 675<td class="tabledata">0.72509 (16)</td>
 676<td class="tabledata">0.0438 (6)</td>
 677<td class="tabledata"/>
 678</tr>
 679
 680<tr>
 681<td class="tabledata">N5</td>
 682<td class="tabledata">0.68140 (10)</td>
 683<td class="tabledata">0.4606 (3)</td>
 684<td class="tabledata">0.79766 (17)</td>
 685<td class="tabledata">0.0550 (7)</td>
 686<td class="tabledata"/>
 687</tr>
 688
 689<tr>
 690<td class="tabledata">H5B</td>
 691<td class="tabledata">0.6945</td>
 692<td class="tabledata">0.3923</td>
 693<td class="tabledata">0.8237</td>
 694<td class="tabledata">0.066*</td>
 695<td class="tabledata"/>
 696</tr>
 697
 698<tr>
 699<td class="tabledata">N6</td>
 700<td class="tabledata">0.69860 (11)</td>
 701<td class="tabledata">0.6684 (3)</td>
 702<td class="tabledata">0.77848 (18)</td>
 703<td class="tabledata">0.0574 (7)</td>
 704<td class="tabledata"/>
 705</tr>
 706
 707<tr>
 708<td class="tabledata">C1</td>
 709<td class="tabledata">0.56303 (12)</td>
 710<td class="tabledata">0.0085 (3)</td>
 711<td class="tabledata">0.77601 (19)</td>
 712<td class="tabledata">0.0456 (8)</td>
 713<td class="tabledata"/>
 714</tr>
 715
 716<tr>
 717<td class="tabledata">H1</td>
 718<td class="tabledata">0.5621</td>
 719<td class="tabledata">0.0104</td>
 720<td class="tabledata">0.8267</td>
 721<td class="tabledata">0.055*</td>
 722<td class="tabledata"/>
 723</tr>
 724
 725<tr>
 726<td class="tabledata">C2</td>
 727<td class="tabledata">0.58706 (13)</td>
 728<td class="tabledata"><span style="font-family:Times">?</span>0.0930 (3)</td>
 729<td class="tabledata">0.7574 (2)</td>
 730<td class="tabledata">0.0474 (8)</td>
 731<td class="tabledata"/>
 732</tr>
 733
 734<tr>
 735<td class="tabledata">C3</td>
 736<td class="tabledata">0.58891 (14)</td>
 737<td class="tabledata"><span style="font-family:Times">?</span>0.0912 (3)</td>
 738<td class="tabledata">0.6822 (2)</td>
 739<td class="tabledata">0.0547 (9)</td>
 740<td class="tabledata"/>
 741</tr>
 742
 743<tr>
 744<td class="tabledata">H3</td>
 745<td class="tabledata">0.6051</td>
 746<td class="tabledata"><span style="font-family:Times">?</span>0.1566</td>
 747<td class="tabledata">0.6677</td>
 748<td class="tabledata">0.066*</td>
 749<td class="tabledata"/>
 750</tr>
 751
 752<tr>
 753<td class="tabledata">C4</td>
 754<td class="tabledata">0.56711 (14)</td>
 755<td class="tabledata">0.0061 (3)</td>
 756<td class="tabledata">0.6297 (2)</td>
 757<td class="tabledata">0.0565 (9)</td>
 758<td class="tabledata"/>
 759</tr>
 760
 761<tr>
 762<td class="tabledata">H4</td>
 763<td class="tabledata">0.5684</td>
 764<td class="tabledata">0.0073</td>
 765<td class="tabledata">0.5794</td>
 766<td class="tabledata">0.068*</td>
 767<td class="tabledata"/>
 768</tr>
 769
 770<tr>
 771<td class="tabledata">C5</td>
 772<td class="tabledata">0.54302 (13)</td>
 773<td class="tabledata">0.1029 (3)</td>
 774<td class="tabledata">0.6514 (2)</td>
 775<td class="tabledata">0.0515 (8)</td>
 776<td class="tabledata"/>
 777</tr>
 778
 779<tr>
 780<td class="tabledata">H5</td>
 781<td class="tabledata">0.5279</td>
 782<td class="tabledata">0.1687</td>
 783<td class="tabledata">0.6152</td>
 784<td class="tabledata">0.062*</td>
 785<td class="tabledata"/>
 786</tr>
 787
 788<tr>
 789<td class="tabledata">C6</td>
 790<td class="tabledata">0.59913 (15)</td>
 791<td class="tabledata"><span style="font-family:Times">?</span>0.2364 (3)</td>
 792<td class="tabledata">0.8729 (2)</td>
 793<td class="tabledata">0.0544 (9)</td>
 794<td class="tabledata"/>
 795</tr>
 796
 797<tr>
 798<td class="tabledata">C7</td>
 799<td class="tabledata">0.62701 (16)</td>
 800<td class="tabledata"><span style="font-family:Times">?</span>0.3403 (4)</td>
 801<td class="tabledata">0.9173 (2)</td>
 802<td class="tabledata">0.0682 (11)</td>
 803<td class="tabledata"/>
 804</tr>
 805
 806<tr>
 807<td class="tabledata">H7</td>
 808<td class="tabledata">0.6529</td>
 809<td class="tabledata"><span style="font-family:Times">?</span>0.3791</td>
 810<td class="tabledata">0.9058</td>
 811<td class="tabledata">0.082*</td>
 812<td class="tabledata"/>
 813</tr>
 814
 815<tr>
 816<td class="tabledata">C8</td>
 817<td class="tabledata">0.61504 (17)</td>
 818<td class="tabledata"><span style="font-family:Times">?</span>0.3838 (4)</td>
 819<td class="tabledata">0.9787 (2)</td>
 820<td class="tabledata">0.0757 (11)</td>
 821<td class="tabledata"/>
 822</tr>
 823
 824<tr>
 825<td class="tabledata">H8</td>
 826<td class="tabledata">0.6324</td>
 827<td class="tabledata"><span style="font-family:Times">?</span>0.4540</td>
 828<td class="tabledata">1.0089</td>
 829<td class="tabledata">0.091*</td>
 830<td class="tabledata"/>
 831</tr>
 832
 833<tr>
 834<td class="tabledata">C9</td>
 835<td class="tabledata">0.57742 (17)</td>
 836<td class="tabledata"><span style="font-family:Times">?</span>0.3231 (4)</td>
 837<td class="tabledata">0.9951 (2)</td>
 838<td class="tabledata">0.0720 (11)</td>
 839<td class="tabledata"/>
 840</tr>
 841
 842<tr>
 843<td class="tabledata">H9</td>
 844<td class="tabledata">0.5692</td>
 845<td class="tabledata"><span style="font-family:Times">?</span>0.3502</td>
 846<td class="tabledata">1.0369</td>
 847<td class="tabledata">0.086*</td>
 848<td class="tabledata"/>
 849</tr>
 850
 851<tr>
 852<td class="tabledata">C10</td>
 853<td class="tabledata">0.55247 (15)</td>
 854<td class="tabledata"><span style="font-family:Times">?</span>0.2224 (4)</td>
 855<td class="tabledata">0.9489 (2)</td>
 856<td class="tabledata">0.0643 (10)</td>
 857<td class="tabledata"/>
 858</tr>
 859
 860<tr>
 861<td class="tabledata">H10</td>
 862<td class="tabledata">0.5272</td>
 863<td class="tabledata"><span style="font-family:Times">?</span>0.1812</td>
 864<td class="tabledata">0.9606</td>
 865<td class="tabledata">0.077*</td>
 866<td class="tabledata"/>
 867</tr>
 868
 869<tr>
 870<td class="tabledata">C11</td>
 871<td class="tabledata">0.59564 (12)</td>
 872<td class="tabledata">0.3773 (3)</td>
 873<td class="tabledata">0.76688 (19)</td>
 874<td class="tabledata">0.0437 (7)</td>
 875<td class="tabledata"/>
 876</tr>
 877
 878<tr>
 879<td class="tabledata">H11</td>
 880<td class="tabledata">0.6127</td>
 881<td class="tabledata">0.3229</td>
 882<td class="tabledata">0.8106</td>
 883<td class="tabledata">0.052*</td>
 884<td class="tabledata"/>
 885</tr>
 886
 887<tr>
 888<td class="tabledata">C12</td>
 889<td class="tabledata">0.62665 (12)</td>
 890<td class="tabledata">0.4614 (3)</td>
 891<td class="tabledata">0.74861 (19)</td>
 892<td class="tabledata">0.0426 (7)</td>
 893<td class="tabledata"/>
 894</tr>
 895
 896<tr>
 897<td class="tabledata">C13</td>
 898<td class="tabledata">0.60115 (12)</td>
 899<td class="tabledata">0.5367 (3)</td>
 900<td class="tabledata">0.6812 (2)</td>
 901<td class="tabledata">0.0477 (8)</td>
 902<td class="tabledata"/>
 903</tr>
 904
 905<tr>
 906<td class="tabledata">H13</td>
 907<td class="tabledata">0.6208</td>
 908<td class="tabledata">0.5904</td>
 909<td class="tabledata">0.6645</td>
 910<td class="tabledata">0.057*</td>
 911<td class="tabledata"/>
 912</tr>
 913
 914<tr>
 915<td class="tabledata">C14</td>
 916<td class="tabledata">0.54629 (13)</td>
 917<td class="tabledata">0.5316 (3)</td>
 918<td class="tabledata">0.6387 (2)</td>
 919<td class="tabledata">0.0525 (8)</td>
 920<td class="tabledata"/>
 921</tr>
 922
 923<tr>
 924<td class="tabledata">H14</td>
 925<td class="tabledata">0.5285</td>
 926<td class="tabledata">0.5841</td>
 927<td class="tabledata">0.5942</td>
 928<td class="tabledata">0.063*</td>
 929<td class="tabledata"/>
 930</tr>
 931
 932<tr>
 933<td class="tabledata">C15</td>
 934<td class="tabledata">0.51777 (13)</td>
 935<td class="tabledata">0.4489 (3)</td>
 936<td class="tabledata">0.6622 (2)</td>
 937<td class="tabledata">0.0515 (8)</td>
 938<td class="tabledata"/>
 939</tr>
 940
 941<tr>
 942<td class="tabledata">H15</td>
 943<td class="tabledata">0.4806</td>
 944<td class="tabledata">0.4475</td>
 945<td class="tabledata">0.6339</td>
 946<td class="tabledata">0.062*</td>
 947<td class="tabledata"/>
 948</tr>
 949
 950<tr>
 951<td class="tabledata">C16</td>
 952<td class="tabledata">0.71742 (12)</td>
 953<td class="tabledata">0.5563 (3)</td>
 954<td class="tabledata">0.8097 (2)</td>
 955<td class="tabledata">0.0480 (8)</td>
 956<td class="tabledata"/>
 957</tr>
 958
 959<tr>
 960<td class="tabledata">C17</td>
 961<td class="tabledata">0.77153 (13)</td>
 962<td class="tabledata">0.5330 (4)</td>
 963<td class="tabledata">0.8563 (2)</td>
 964<td class="tabledata">0.0653 (10)</td>
 965<td class="tabledata"/>
 966</tr>
 967
 968<tr>
 969<td class="tabledata">H17</td>
 970<td class="tabledata">0.7835</td>
 971<td class="tabledata">0.4542</td>
 972<td class="tabledata">0.8784</td>
 973<td class="tabledata">0.078*</td>
 974<td class="tabledata"/>
 975</tr>
 976
 977<tr>
 978<td class="tabledata">C18</td>
 979<td class="tabledata">0.80698 (16)</td>
 980<td class="tabledata">0.6289 (5)</td>
 981<td class="tabledata">0.8690 (3)</td>
 982<td class="tabledata">0.0827 (13)</td>
 983<td class="tabledata"/>
 984</tr>
 985
 986<tr>
 987<td class="tabledata">H18</td>
 988<td class="tabledata">0.8434</td>
 989<td class="tabledata">0.6163</td>
 990<td class="tabledata">0.9007</td>
 991<td class="tabledata">0.099*</td>
 992<td class="tabledata"/>
 993</tr>
 994
 995<tr>
 996<td class="tabledata">C19</td>
 997<td class="tabledata">0.78839 (18)</td>
 998<td class="tabledata">0.7437 (4)</td>
 999<td class="tabledata">0.8349 (3)</td>
1000<td class="tabledata">0.0815 (13)</td>
1001<td class="tabledata"/>
1002</tr>
1003
1004<tr>
1005<td class="tabledata">H19</td>
1006<td class="tabledata">0.8118</td>
1007<td class="tabledata">0.8094</td>
1008<td class="tabledata">0.8415</td>
1009<td class="tabledata">0.098*</td>
1010<td class="tabledata"/>
1011</tr>
1012
1013<tr>
1014<td class="tabledata">C20</td>
1015<td class="tabledata">0.73503 (16)</td>
1016<td class="tabledata">0.7584 (4)</td>
1017<td class="tabledata">0.7913 (3)</td>
1018<td class="tabledata">0.0701 (11)</td>
1019<td class="tabledata"/>
1020</tr>
1021
1022<tr>
1023<td class="tabledata">H20</td>
1024<td class="tabledata">0.7226</td>
1025<td class="tabledata">0.8366</td>
1026<td class="tabledata">0.7686</td>
1027<td class="tabledata">0.084*</td>
1028<td class="tabledata"/>
1029</tr>
1030
1031<tr>
1032<td class="tabledata">Cl1</td>
1033<td class="tabledata">0.39899 (4)</td>
1034<td class="tabledata">0.22782 (8)</td>
1035<td class="tabledata">0.51603 (5)</td>
1036<td class="tabledata">0.0580 (3)</td>
1037<td class="tabledata"/>
1038</tr>
1039
1040<tr>
1041<td class="tabledata">O1</td>
1042<td class="tabledata">0.42456 (13)</td>
1043<td class="tabledata">0.2385 (3)</td>
1044<td class="tabledata">0.60132 (16)</td>
1045<td class="tabledata">0.0903 (10)</td>
1046<td class="tabledata"/>
1047</tr>
1048
1049<tr>
1050<td class="tabledata">O2</td>
1051<td class="tabledata">0.43498 (15)</td>
1052<td class="tabledata">0.2706 (3)</td>
1053<td class="tabledata">0.4854 (2)</td>
1054<td class="tabledata">0.1180 (13)</td>
1055<td class="tabledata"/>
1056</tr>
1057
1058<tr>
1059<td class="tabledata">O3</td>
1060<td class="tabledata">0.38628 (16)</td>
1061<td class="tabledata">0.1017 (3)</td>
1062<td class="tabledata">0.4956 (2)</td>
1063<td class="tabledata">0.1268 (14)</td>
1064<td class="tabledata"/>
1065</tr>
1066
1067<tr>
1068<td class="tabledata">O4</td>
1069<td class="tabledata">0.35263 (17)</td>
1070<td class="tabledata">0.2973 (5)</td>
1071<td class="tabledata">0.4863 (4)</td>
1072<td class="tabledata">0.196 (2)</td>
1073<td class="tabledata"/>
1074</tr>
1075
1076<tr>
1077<td class="tabledata">O5</td>
1078<td class="tabledata">0.7269 (3)</td>
1079<td class="tabledata">0.2376 (3)</td>
1080<td class="tabledata">0.8974 (3)</td>
1081<td class="tabledata">0.166 (2)</td>
1082<td class="tabledata"/>
1083</tr>
1084
1085<tr>
1086<td class="tabledata">H5A</td>
1087<td class="tabledata">0.7075</td>
1088<td class="tabledata">0.2571</td>
1089<td class="tabledata">0.9190</td>
1090<td class="tabledata">0.249*</td>
1091<td class="tabledata"/>
1092</tr>
1093
1094<tr>
1095<td class="tabledata">C21</td>
1096<td class="tabledata">0.7270 (3)</td>
1097<td class="tabledata">0.0252 (6)</td>
1098<td class="tabledata">0.9344 (4)</td>
1099<td class="tabledata">0.143 (2)</td>
1100<td class="tabledata"/>
1101</tr>
1102
1103<tr>
1104<td class="tabledata">H21A</td>
1105<td class="tabledata">0.7532</td>
1106<td class="tabledata">0.0553</td>
1107<td class="tabledata">0.9863</td>
1108<td class="tabledata">0.215*</td>
1109<td class="tabledata"/>
1110</tr>
1111
1112<tr>
1113<td class="tabledata">H21B</td>
1114<td class="tabledata">0.7396</td>
1115<td class="tabledata"><span style="font-family:Times">?</span>0.0506</td>
1116<td class="tabledata">0.9206</td>
1117<td class="tabledata">0.215*</td>
1118<td class="tabledata"/>
1119</tr>
1120
1121<tr>
1122<td class="tabledata">H21C</td>
1123<td class="tabledata">0.6940</td>
1124<td class="tabledata">0.0094</td>
1125<td class="tabledata">0.9378</td>
1126<td class="tabledata">0.215*</td>
1127<td class="tabledata"/>
1128</tr>
1129
1130<tr>
1131<td class="tabledata">C22</td>
1132<td class="tabledata">0.7186 (3)</td>
1133<td class="tabledata">0.1150 (6)</td>
1134<td class="tabledata">0.8741 (4)</td>
1135<td class="tabledata">0.151 (3)</td>
1136<td class="tabledata"/>
1137</tr>
1138
1139<tr>
1140<td class="tabledata">H22A</td>
1141<td class="tabledata">0.7416</td>
1142<td class="tabledata">0.0948</td>
1143<td class="tabledata">0.8482</td>
1144<td class="tabledata">0.181*</td>
1145<td class="tabledata"/>
1146</tr>
1147
1148<tr>
1149<td class="tabledata">H22B</td>
1150<td class="tabledata">0.6819</td>
1151<td class="tabledata">0.1068</td>
1152<td class="tabledata">0.8327</td>
1153<td class="tabledata">0.181*</td>
1154<td class="tabledata"/>
1155</tr>
1156</table>
1157</div>
1158
1159<!-- endtablewrapcoordsdiv -->
1160<div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
1161displacement parameters (�<sup>2</sup>)</span>
1162<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
1163<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1164<tr>
1165<td class="tabledata"/>
1166<td class="tabledata"><i>U</i><sup>11</sup></td>
1167<td class="tabledata"><i>U</i><sup>22</sup></td>
1168<td class="tabledata"><i>U</i><sup>33</sup></td>
1169<td class="tabledata"><i>U</i><sup>12</sup></td>
1170<td class="tabledata"><i>U</i><sup>13</sup></td>
1171<td class="tabledata"><i>U</i><sup>23</sup></td>
1172</tr>
1173
1174<tr>
1175<td class="tabledata">Ni1</td>
1176<td class="tabledata">0.0470 (3)</td>
1177<td class="tabledata">0.0271 (3)</td>
1178<td class="tabledata">0.0562 (4)</td>
1179<td class="tabledata">0.000</td>
1180<td class="tabledata">0.0329 (3)</td>
1181<td class="tabledata">0.000</td>
1182</tr>
1183
1184<tr>
1185<td class="tabledata">N1</td>
1186<td class="tabledata">0.0539 (16)</td>
1187<td class="tabledata">0.0367 (15)</td>
1188<td class="tabledata">0.0564 (16)</td>
1189<td class="tabledata">0.0018 (12)</td>
1190<td class="tabledata">0.0340 (14)</td>
1191<td class="tabledata">0.0022 (13)</td>
1192</tr>
1193
1194<tr>
1195<td class="tabledata">N2</td>
1196<td class="tabledata">0.070 (2)</td>
1197<td class="tabledata">0.0493 (17)</td>
1198<td class="tabledata">0.0644 (19)</td>
1199<td class="tabledata">0.0226 (15)</td>
1200<td class="tabledata">0.0365 (17)</td>
1201<td class="tabledata">0.0081 (15)</td>
1202</tr>
1203
1204<tr>
1205<td class="tabledata">N3</td>
1206<td class="tabledata">0.0660 (19)</td>
1207<td class="tabledata">0.0489 (18)</td>
1208<td class="tabledata">0.0645 (19)</td>
1209<td class="tabledata">0.0046 (14)</td>
1210<td class="tabledata">0.0344 (17)</td>
1211<td class="tabledata">0.0068 (15)</td>
1212</tr>
1213
1214<tr>
1215<td class="tabledata">N4</td>
1216<td class="tabledata">0.0470 (16)</td>
1217<td class="tabledata">0.0328 (14)</td>
1218<td class="tabledata">0.0556 (16)</td>
1219<td class="tabledata">0.0043 (12)</td>
1220<td class="tabledata">0.0261 (14)</td>
1221<td class="tabledata">0.0038 (13)</td>
1222</tr>
1223
1224<tr>
1225<td class="tabledata">N5</td>
1226<td class="tabledata">0.0428 (16)</td>
1227<td class="tabledata">0.0420 (16)</td>
1228<td class="tabledata">0.071 (2)</td>
1229<td class="tabledata">0.0045 (12)</td>
1230<td class="tabledata">0.0166 (15)</td>
1231<td class="tabledata">0.0154 (14)</td>
1232</tr>
1233
1234<tr>
1235<td class="tabledata">N6</td>
1236<td class="tabledata">0.0506 (17)</td>
1237<td class="tabledata">0.0438 (18)</td>
1238<td class="tabledata">0.073 (2)</td>
1239<td class="tabledata"><span style="font-family:Times">?</span>0.0016 (14)</td>
1240<td class="tabledata">0.0221 (16)</td>
1241<td class="tabledata">0.0044 (15)</td>
1242</tr>
1243
1244<tr>
1245<td class="tabledata">C1</td>
1246<td class="tabledata">0.057 (2)</td>
1247<td class="tabledata">0.0342 (17)</td>
1248<td class="tabledata">0.0531 (19)</td>
1249<td class="tabledata">0.0017 (15)</td>
1250<td class="tabledata">0.0311 (17)</td>
1251<td class="tabledata">0.0019 (16)</td>
1252</tr>
1253
1254<tr>
1255<td class="tabledata">C2</td>
1256<td class="tabledata">0.0508 (19)</td>
1257<td class="tabledata">0.0390 (18)</td>
1258<td class="tabledata">0.058 (2)</td>
1259<td class="tabledata">0.0035 (15)</td>
1260<td class="tabledata">0.0285 (17)</td>
1261<td class="tabledata"><span style="font-family:Times">?</span>0.0007 (16)</td>
1262</tr>
1263
1264<tr>
1265<td class="tabledata">C3</td>
1266<td class="tabledata">0.065 (2)</td>
1267<td class="tabledata">0.046 (2)</td>
1268<td class="tabledata">0.064 (2)</td>
1269<td class="tabledata">0.0063 (17)</td>
1270<td class="tabledata">0.0384 (19)</td>
1271<td class="tabledata"><span style="font-family:Times">?</span>0.0056 (18)</td>
1272</tr>
1273
1274<tr>
1275<td class="tabledata">C4</td>
1276<td class="tabledata">0.072 (2)</td>
1277<td class="tabledata">0.052 (2)</td>
1278<td class="tabledata">0.059 (2)</td>
1279<td class="tabledata">0.0061 (18)</td>
1280<td class="tabledata">0.041 (2)</td>
1281<td class="tabledata">0.0009 (18)</td>
1282</tr>
1283
1284<tr>
1285<td class="tabledata">C5</td>
1286<td class="tabledata">0.063 (2)</td>
1287<td class="tabledata">0.046 (2)</td>
1288<td class="tabledata">0.058 (2)</td>
1289<td class="tabledata">0.0033 (16)</td>
1290<td class="tabledata">0.0376 (18)</td>
1291<td class="tabledata">0.0063 (17)</td>
1292</tr>
1293
1294<tr>
1295<td class="tabledata">C6</td>
1296<td class="tabledata">0.061 (2)</td>
1297<td class="tabledata">0.044 (2)</td>
1298<td class="tabledata">0.054 (2)</td>
1299<td class="tabledata">0.0017 (17)</td>
1300<td class="tabledata">0.0212 (18)</td>
1301<td class="tabledata"><span style="font-family:Times">?</span>0.0013 (17)</td>
1302</tr>
1303
1304<tr>
1305<td class="tabledata">C7</td>
1306<td class="tabledata">0.079 (3)</td>
1307<td class="tabledata">0.054 (2)</td>
1308<td class="tabledata">0.068 (3)</td>
1309<td class="tabledata">0.017 (2)</td>
1310<td class="tabledata">0.029 (2)</td>
1311<td class="tabledata">0.011 (2)</td>
1312</tr>
1313
1314<tr>
1315<td class="tabledata">C8</td>
1316<td class="tabledata">0.086 (3)</td>
1317<td class="tabledata">0.056 (3)</td>
1318<td class="tabledata">0.065 (3)</td>
1319<td class="tabledata">0.003 (2)</td>
1320<td class="tabledata">0.014 (2)</td>
1321<td class="tabledata">0.012 (2)</td>
1322</tr>
1323
1324<tr>
1325<td class="tabledata">C9</td>
1326<td class="tabledata">0.075 (3)</td>
1327<td class="tabledata">0.075 (3)</td>
1328<td class="tabledata">0.059 (2)</td>
1329<td class="tabledata"><span style="font-family:Times">?</span>0.012 (2)</td>
1330<td class="tabledata">0.023 (2)</td>
1331<td class="tabledata">0.014 (2)</td>
1332</tr>
1333
1334<tr>
1335<td class="tabledata">C10</td>
1336<td class="tabledata">0.061 (2)</td>
1337<td class="tabledata">0.069 (3)</td>
1338<td class="tabledata">0.065 (2)</td>
1339<td class="tabledata"><span style="font-family:Times">?</span>0.0037 (19)</td>
1340<td class="tabledata">0.029 (2)</td>
1341<td class="tabledata">0.006 (2)</td>
1342</tr>
1343
1344<tr>
1345<td class="tabledata">C11</td>
1346<td class="tabledata">0.045 (2)</td>
1347<td class="tabledata">0.0372 (18)</td>
1348<td class="tabledata">0.0494 (19)</td>
1349<td class="tabledata">0.0069 (14)</td>
1350<td class="tabledata">0.0213 (16)</td>
1351<td class="tabledata">0.0081 (15)</td>
1352</tr>
1353
1354<tr>
1355<td class="tabledata">C12</td>
1356<td class="tabledata">0.0455 (18)</td>
1357<td class="tabledata">0.0325 (16)</td>
1358<td class="tabledata">0.0498 (18)</td>
1359<td class="tabledata">0.0019 (13)</td>
1360<td class="tabledata">0.0208 (16)</td>
1361<td class="tabledata">0.0001 (14)</td>
1362</tr>
1363
1364<tr>
1365<td class="tabledata">C13</td>
1366<td class="tabledata">0.051 (2)</td>
1367<td class="tabledata">0.0383 (18)</td>
1368<td class="tabledata">0.054 (2)</td>
1369<td class="tabledata"><span style="font-family:Times">?</span>0.0073 (15)</td>
1370<td class="tabledata">0.0230 (17)</td>
1371<td class="tabledata">0.0052 (16)</td>
1372</tr>
1373
1374<tr>
1375<td class="tabledata">C14</td>
1376<td class="tabledata">0.048 (2)</td>
1377<td class="tabledata">0.0414 (19)</td>
1378<td class="tabledata">0.057 (2)</td>
1379<td class="tabledata"><span style="font-family:Times">?</span>0.0002 (15)</td>
1380<td class="tabledata">0.0123 (17)</td>
1381<td class="tabledata">0.0124 (16)</td>
1382</tr>
1383
1384<tr>
1385<td class="tabledata">C15</td>
1386<td class="tabledata">0.0446 (19)</td>
1387<td class="tabledata">0.0412 (19)</td>
1388<td class="tabledata">0.063 (2)</td>
1389<td class="tabledata"><span style="font-family:Times">?</span>0.0004 (15)</td>
1390<td class="tabledata">0.0184 (17)</td>
1391<td class="tabledata">0.0032 (17)</td>
1392</tr>
1393
1394<tr>
1395<td class="tabledata">C16</td>
1396<td class="tabledata">0.0405 (18)</td>
1397<td class="tabledata">0.047 (2)</td>
1398<td class="tabledata">0.056 (2)</td>
1399<td class="tabledata"><span style="font-family:Times">?</span>0.0021 (15)</td>
1400<td class="tabledata">0.0204 (16)</td>
1401<td class="tabledata"><span style="font-family:Times">?</span>0.0038 (16)</td>
1402</tr>
1403
1404<tr>
1405<td class="tabledata">C17</td>
1406<td class="tabledata">0.043 (2)</td>
1407<td class="tabledata">0.061 (2)</td>
1408<td class="tabledata">0.079 (3)</td>
1409<td class="tabledata">0.0068 (17)</td>
1410<td class="tabledata">0.0141 (19)</td>
1411<td class="tabledata">0.003 (2)</td>
1412</tr>
1413
1414<tr>
1415<td class="tabledata">C18</td>
1416<td class="tabledata">0.043 (2)</td>
1417<td class="tabledata">0.095 (4)</td>
1418<td class="tabledata">0.101 (3)</td>
1419<td class="tabledata"><span style="font-family:Times">?</span>0.008 (2)</td>
1420<td class="tabledata">0.024 (2)</td>
1421<td class="tabledata"><span style="font-family:Times">?</span>0.006 (3)</td>
1422</tr>
1423
1424<tr>
1425<td class="tabledata">C19</td>
1426<td class="tabledata">0.064 (3)</td>
1427<td class="tabledata">0.077 (3)</td>
1428<td class="tabledata">0.096 (3)</td>
1429<td class="tabledata"><span style="font-family:Times">?</span>0.026 (2)</td>
1430<td class="tabledata">0.029 (3)</td>
1431<td class="tabledata"><span style="font-family:Times">?</span>0.005 (3)</td>
1432</tr>
1433
1434<tr>
1435<td class="tabledata">C20</td>
1436<td class="tabledata">0.067 (3)</td>
1437<td class="tabledata">0.054 (2)</td>
1438<td class="tabledata">0.078 (3)</td>
1439<td class="tabledata"><span style="font-family:Times">?</span>0.0135 (19)</td>
1440<td class="tabledata">0.022 (2)</td>
1441<td class="tabledata">0.006 (2)</td>
1442</tr>
1443
1444<tr>
1445<td class="tabledata">Cl1</td>
1446<td class="tabledata">0.0655 (6)</td>
1447<td class="tabledata">0.0541 (6)</td>
1448<td class="tabledata">0.0529 (5)</td>
1449<td class="tabledata"><span style="font-family:Times">?</span>0.0062 (4)</td>
1450<td class="tabledata">0.0243 (5)</td>
1451<td class="tabledata"><span style="font-family:Times">?</span>0.0040 (4)</td>
1452</tr>
1453
1454<tr>
1455<td class="tabledata">O1</td>
1456<td class="tabledata">0.104 (2)</td>
1457<td class="tabledata">0.120 (3)</td>
1458<td class="tabledata">0.0521 (16)</td>
1459<td class="tabledata"><span style="font-family:Times">?</span>0.0282 (18)</td>
1460<td class="tabledata">0.0392 (17)</td>
1461<td class="tabledata"><span style="font-family:Times">?</span>0.0173 (15)</td>
1462</tr>
1463
1464<tr>
1465<td class="tabledata">O2</td>
1466<td class="tabledata">0.150 (3)</td>
1467<td class="tabledata">0.146 (3)</td>
1468<td class="tabledata">0.084 (2)</td>
1469<td class="tabledata"><span style="font-family:Times">?</span>0.053 (2)</td>
1470<td class="tabledata">0.076 (2)</td>
1471<td class="tabledata">0.000 (2)</td>
1472</tr>
1473
1474<tr>
1475<td class="tabledata">O3</td>
1476<td class="tabledata">0.183 (4)</td>
1477<td class="tabledata">0.082 (2)</td>
1478<td class="tabledata">0.152 (3)</td>
1479<td class="tabledata"><span style="font-family:Times">?</span>0.060 (2)</td>
1480<td class="tabledata">0.106 (3)</td>
1481<td class="tabledata"><span style="font-family:Times">?</span>0.062 (2)</td>
1482</tr>
1483
1484<tr>
1485<td class="tabledata">O4</td>
1486<td class="tabledata">0.095 (3)</td>
1487<td class="tabledata">0.162 (4)</td>
1488<td class="tabledata">0.274 (6)</td>
1489<td class="tabledata">0.057 (3)</td>
1490<td class="tabledata">0.026 (4)</td>
1491<td class="tabledata">0.053 (4)</td>
1492</tr>
1493
1494<tr>
1495<td class="tabledata">O5</td>
1496<td class="tabledata">0.221 (6)</td>
1497<td class="tabledata">0.067 (2)</td>
1498<td class="tabledata">0.128 (4)</td>
1499<td class="tabledata">0.010 (3)</td>
1500<td class="tabledata">0.001 (3)</td>
1501<td class="tabledata">0.019 (2)</td>
1502</tr>
1503
1504<tr>
1505<td class="tabledata">C21</td>
1506<td class="tabledata">0.189 (7)</td>
1507<td class="tabledata">0.092 (4)</td>
1508<td class="tabledata">0.147 (6)</td>
1509<td class="tabledata"><span style="font-family:Times">?</span>0.001 (4)</td>
1510<td class="tabledata">0.072 (5)</td>
1511<td class="tabledata">0.004 (4)</td>
1512</tr>
1513
1514<tr>
1515<td class="tabledata">C22</td>
1516<td class="tabledata">0.187 (7)</td>
1517<td class="tabledata">0.080 (4)</td>
1518<td class="tabledata">0.129 (5)</td>
1519<td class="tabledata"><span style="font-family:Times">?</span>0.028 (4)</td>
1520<td class="tabledata">0.017 (5)</td>
1521<td class="tabledata">0.013 (4)</td>
1522</tr>
1523</table>
1524</div>
1525
1526<!-- endtablewrapadpsdiv -->
1527<div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
1528parameters (�, �)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
1529<!-- endtoplinkspan --><!-- startgeom -->
1530<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1531<colgroup span="4">
1532<col width="30%"/>
1533<col width="20%"/>
1534<col width="30%"/>
1535<col width="20%"/></colgroup>
1536
1537<t

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