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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&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 & 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 & 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> 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> 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> 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> 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> > <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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