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