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E<b>64</b>, 49m1412����[ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808033011">doi:10.1107/S1600536808033011</a> 50]</p> 51</div> 52 53<h3>Bis(4,4'-methylenedicyclohexylaminium) <img alt="[mu]" border="0" src="/logos/entities/mu_rmgif.gif"/>-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)] 54tetrahydrate</h3> 55 56<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Hsu,%20C.-Y."> 57C.-Y. Hsu</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Yeh,%20C.-W."> 58C.-W. Yeh</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Wu,%20C.-P."> 59C.-P. Wu</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Lin,%20C.-H."> 60C.-H. Lin</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Chen,%20J.-D."> 61J.-D. Chen</a></h3> 62 63<div class="abstract"><a id="abstract" name="abstract"/> 64 65<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 66</div> 67 68<!-- endheading2div --> 69<p>The title compound, (C<span class="inf"><sub>13</sub></span>H<span class="inf"><sub>28</sub></span>N<span class="inf"><sub>2</sub></span>)<span class="inf"><sub>2</sub></span>[Zn<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>8</sub></span>H<span class="inf"><sub>4</sub></span>O<span class="inf"><sub>4</sub></span>)Cl<span class="inf"><sub>6</sub></span>]�4H<span class="inf"><sub>2</sub></span>O, was prepared by the reaction of 70ZnCl<span class="inf"><sub>2</sub></span>�6H<span class="inf"><sub>2</sub></span>O, benzene-1,4-dicarboxylic acid and 714,4'-diaminodicyclohexylmethane in methanol. The [Zn<span class="inf"><sub>2</sub></span>Cl<span class="inf"><sub>6</sub></span>(C<span class="inf"><sub>8</sub></span>H<span class="inf"><sub>4</sub></span>O<span class="inf"><sub>4</sub></span>)]<span class="sup"><sup>4-</sup></span> anions lie on centres of inversion 72and comprise two ZnCl<span class="inf"><sub>3</sub></span> groups 73bridged by benzene-1,4-dicarboxylate. In addition to N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl and 74N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds between 75the cations and anions, solvent water molecules form O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O and 76O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl hydrogen bonds to give a 77three-dimensional network.</p> 78</div> 79 80<!-- endabstractdiv --> 81<div class="contentslist"> 82<ul> 83<li class="comment"><a title="Comment" href="#comment">Comment</a></li> 84 85<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li> 86 87<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li> 88 89<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li> 90 91<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li> 92 93<li class="figures"><a title="Figures" href="#figures">Figures</a></li> 94 95<li><a title="(I)" href="#chemicalname1">Bis(4,4'-methylenedicyclohexylaminium) 96�-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)] 97tetrahydrate</a> 98 99<ul> 100<li><a title="Crystal data" href="#crystaldata1">Crystal 101data</a></li> 102 103<li><a title="Data collection" href="#datacollection1">Data 104collection</a></li> 105 106<li><a title="Refinement data" href="#refinementdata1">Refinement 107data</a></li> 108 109<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li> 110 111<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic 112coordinates</a></li> 113 114<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li> 115 116<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li> 117 118<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li> 119 120<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li> 121</ul> 122</li> 123 124<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li> 125 126<li class="publreferences"><a title="References" href="#publreferences">References</a></li> 127</ul> 128</div> 129 130<!-- endcontentslistdiv --> 131<div class="comment"><a id="comment" name="comment"/> 132 133<div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 134</div> 135 136<!-- endheading2div --> 137<p>The dianion of benzene-1,4-dicarboxylic acid is an important 138linker to bridge metal atoms which show significant chemical and 139physical properties (Clausen <i>et al.</i>, 2005; Thirumurugan 140& Rao, 2005; Li <i>et al.</i>, 1998, 1999). Since the anions 141contain four O atoms which are good hydrogen-bond acceptors, 142co-crystallization with organic cations would be expected to result 143in extensive hydrogen-bond networks. The title compound (Fig. 1) 144contains N-H���Cl and N-H���O 145hydrogen bonds between the cations and the anions, as well as 146O-H���O and O-H���Cl interactions 147formed by the lattice water molecules.</p> 148</div> 149 150<!-- endcommentdiv --> 151<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 152 153<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 154</div> 155 156<!-- endheading2div --> 157<p>For related structures, see: Clausen <i>et al.</i> (2005); 158Thirumurugan & Rao (2005); Li <i>et al.</i> (1998, 1999).</p> 159</div> 160 161<!-- endrelatedliteraturediv --> 162<div class="experimental"><a id="experimental" name="experimental"/> 163 164<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 165</div> 166 167<!-- endheading2div --> 168<p>ZnCl<sub>2</sub>.6H<sub>2</sub>O (0.49 g, 2.00 mmol) was added 169to a solution of 4,4'-diaminodicyclohexylmethane (0.21 g,1.00 170mmol) and benzene-1,4-dicarboxylic acid (0.17 g, 1.00 mmol) in 30 171ml MeOH. The mixture was refluxed for 24 h to yield a colorless 172solution with some white solid. The solution was filtered and then 173diethyl ether was added to induce precipitation. The precipitate 174was filtered and washed by ether (3 � 10 ml), then dried under 175reduced pressure to give a white powder. Colourless crystals were 176obtained by slow diffusion of ether into a methanol solution of the 177white powder over several weeks.</p> 178</div> 179 180<!-- endexperimentaldiv --> 181<div class="refinement"><a id="refinement" name="refinement"/> 182 183<div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 184</div> 185 186<!-- endheading2div --> 187<p>H atoms bound to C and N atoms were placed in idealized 188positions and constrained to ride on their parent atoms, with C-H = 1890.93-0.98 � and N-H = 0.89 �, and with 190<i>U</i><sub>iso</sub>(H) = 1.2 or 1.5<i>U</i><sub>eq</sub>(C/N). 191The H atoms of the water molecules were located in difference 192Fourier maps, then constrained to ride on their parent O atom with 193<i>U</i><sub>iso</sub>(H) = 1.5<i>U</i><sub>eq</sub>(O). The C8-C11 194and C11-C12 bond distances were restrained to be identical with a 195standard uncertainty of 0.02 �.</p> 196</div> 197 198<!-- endrefinementdiv --> 199<div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 200 201<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 202</div> 203 204<!-- endheading2div --> 205<p>Data collection: <i>XSCANS</i> (Siemens, 1995); cell refinement: 206<i>XSCANS</i> (Siemens, 1995); data reduction: <i>SHELXTL</i> 207(Sheldrick, 2008); program(s) used to solve structure: 208<i>SHELXS97</i> (Sheldrick, 2008); program(s) used to refine 209structure: <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: 210<i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material 211for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p> 212</div> 213 214<!-- endcomputingdetailsdiv --> 215<div class="schemes"><a href="./bi2304scheme1.gif"/></div> 216 217<!-- endschemesdiv --> 218<div class="figures"><a id="figures" name="figures"/> 219 220<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 221</div> 222 223<!-- endheading2div --> 224<table style="table-layout:fixed" width="100%" class="nodecs"> 225<colgroup span="2"> 226<col width="110"/> 227<col/></colgroup> 228 229<tr> 230<td class="nodecs" align="center" width="110"><a href="./bi2304fig1.html"><img width="100" src="./bi2304fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td> 231<td class="nodecs" valign="middle">Fig. 1. Molecular structure of 232the title compound with displacement ellipsoids drawn at the 30% 233probability level for non-H atoms. The 234[Zn<sub>2</sub>Cl<sub>6</sub>(C<sub>8</sub>H<sub>4</sub>O<sub>4</sub>)]<sup> 2354-</sup> anion lies on a centre of inversion. Symmetry code: 236-<i>x</i>, 1 - <i>y</i>, -<i>z</i>. </td> 237</tr> 238</table> 239</div> 240 241<!-- endfiguresdiv --> 242<div class="datablock1"> 243<div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Bis(4,4'-methylenedicyclohexylaminium) 244�-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)] 245tetrahydrate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 246</div> 247 248<!-- endheading2div --> 249<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span> 250<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 251<table style="table-layout:fixed" width="80%" summary="" class="tabledata"> 252<colgroup span="2"> 253<col width="50%"/> 254<col width="50%"/></colgroup> 255 256<tr> 257<td width="50%" class="tabledata"> 258(C<sub>13</sub>H<sub>28</sub>N<sub>2</sub>)<sub>2</sub>[Zn<sub>2</sub>(C<sub> 2598</sub>H<sub>4</sub>O<sub>4</sub>)Cl<sub>6</sub>]�4H<sub>2</sub>O</td> 260<td width="50%" class="tabledata"><i>F</i><sub>000</sub> = 2611052</td> 262</tr> 263 264<tr> 265<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> = 2661004.36</td> 267<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.430 Mg 268m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td> 269</tr> 270 271<tr> 272<td width="50%" class="tabledata">Monoclinic, 273<i>P</i>2<sub>1</sub>/<i>c</i></td> 274<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation, <span style="font-family:Times">?</span> = 0.71073 �</td> 275</tr> 276 277<tr> 278<td width="50%" class="tabledata">Hall symbol: -P 2ybc</td> 279<td width="50%" class="tabledata">Cell parameters from 33 280reflections</td> 281</tr> 282 283<tr> 284<td width="50%" class="tabledata"><i>a</i> = 14.264 (3) �</td> 285<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 5.7-12.5�</td> 286</tr> 287 288<tr> 289<td width="50%" class="tabledata"><i>b</i> = 14.202 (2) �</td> 290<td width="50%" class="tabledata">� = 1.42 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td> 291</tr> 292 293<tr> 294<td width="50%" class="tabledata"><i>c</i> = 11.712 (2) �</td> 295<td width="50%" class="tabledata"><i>T</i> = 295 K</td> 296</tr> 297 298<tr> 299<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.498 (16)�</td> 300<td width="50%" class="tabledata">Plate, colourless</td> 301</tr> 302 303<tr> 304<td width="50%" class="tabledata"><i>V</i> = 2333.0 (7) 305�<sup>3</sup></td> 306<td width="50%" class="tabledata">0.70 � 0.40 � 0.10 307mm</td> 308</tr> 309 310<tr> 311<td width="50%" class="tabledata"><i>Z</i> = 2</td> 312<td width="50%" class="tabledata"/> 313</tr> 314</table> 315 316<!-- endtabledatatable --> 317</div> 318 319<!-- endtablewrapcrystaldatalongdiv --> 320<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data 321collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 322<table style="table-layout:fixed" width="80%" summary="" class="tabledata"> 323<colgroup span="2"> 324<col width="50%"/> 325<col width="50%"/></colgroup> 326 327<tr> 328<td width="50%" class="tabledata">Bruker P4<br/> 329diffractometer</td> 330<td width="50%" class="tabledata"><i>R</i><sub>int</sub> = 3310.027</td> 332</tr> 333 334<tr> 335<td width="50%" class="tabledata">Radiation source: fine-focus 336sealed tube</td> 337<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> = 33825.0�</td> 339</tr> 340 341<tr> 342<td width="50%" class="tabledata">Monochromator: graphite</td> 343<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> = 3442.0�</td> 345</tr> 346 347<tr> 348<td width="50%" class="tabledata"><i>T</i> = 295 K</td> 349<td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>16?16</td> 350</tr> 351 352<tr> 353<td width="50%" class="tabledata"><span style="font-family:Times">?</span> scans</td> 354<td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>1?16</td> 355</tr> 356 357<tr> 358<td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/> 359(XSCANS; Siemens, 1995)</td> 360<td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>1?13</td> 361</tr> 362 363<tr> 364<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.694, 365<i>T</i><sub>max</sub> = 0.868</td> 366<td width="50%" class="tabledata">3 standard reflections</td> 367</tr> 368 369<tr> 370<td width="50%" class="tabledata">5093 measured reflections</td> 371<td width="50%" class="tabledata">every 97 reflections</td> 372</tr> 373 374<tr> 375<td width="50%" class="tabledata">4071 independent reflections</td> 376<td width="50%" class="tabledata">intensity decay: none</td> 377</tr> 378 379<tr> 380<td width="50%" class="tabledata">3405 reflections with <i>I</i> 381> 2<span style="font-family:Times">?</span>(<i>I</i>)</td> 382<td width="50%" class="tabledata"/> 383</tr> 384</table> 385 386<!-- endtabledatatable --> 387</div> 388 389<!-- endtablewrapdatacollectionlongdiv --> 390<div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span> 391<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 392<table style="table-layout:fixed" width="80%" summary="" class="tabledata"> 393<colgroup span="2"> 394<col width="50%"/> 395<col width="50%"/></colgroup> 396 397<tr> 398<td width="50%" class="tabledata">Refinement on 399<i>F</i><sup>2</sup></td> 400<td width="50%" class="tabledata">Secondary atom site location: 401difference Fourier map</td> 402</tr> 403 404<tr> 405<td width="50%" class="tabledata">Least-squares matrix: full</td> 406<td width="50%" class="tabledata">Hydrogen site location: inferred 407from neighbouring sites</td> 408</tr> 409 410<tr> 411<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup> 412> 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] = 4130.057</td> 414<td width="50%" class="tabledata">H-atom parameters 415constrained</td> 416</tr> 417 418<tr> 419<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) = 4200.132</td> 421<td width="50%" class="tabledata">� <i>w</i> = 1/[<span style="font-family:Times">?</span><sup>2</sup>(<i>F</i><sub>o</sub><sup> 4222</sup>) + (0.0344<i>P</i>)<sup>2</sup> + 8.1458<i>P</i>]<br/> 423where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 4242<i>F</i><sub>c</sub><sup>2</sup>)/3</td> 425</tr> 426 427<tr> 428<td width="50%" class="tabledata"><i>S</i> = 1.05</td> 429<td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> < 4300.001</td> 431</tr> 432 433<tr> 434<td width="50%" class="tabledata">4071 reflections</td> 435<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.10 e 436�<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td> 437</tr> 438 439<tr> 440<td width="50%" class="tabledata">244 parameters</td> 441<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.83 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td> 442</tr> 443 444<tr> 445<td width="50%" class="tabledata">2 restraints</td> 446<td width="50%" class="tabledata">Extinction correction: none</td> 447</tr> 448 449<tr> 450<td width="50%" class="tabledata">Primary atom site location: 451structure-invariant direct methods</td> 452<td width="50%" class="tabledata"/> 453</tr> 454</table> 455 456<!-- endtabledatatable --> 457</div> 458 459<!-- endtablewraprefinementdatalongdiv --> 460<div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span> 461<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 462<table style="table-layout:fixed" width="80%" summary="" class="tabledata"> 463<colgroup span="2"> 464<col width="50%"/> 465<col width="50%"/></colgroup> 466 467<tr> 468<td width="50%" class="tabledata"> 469(C<sub>13</sub>H<sub>28</sub>N<sub>2</sub>)<sub>2</sub>[Zn<sub>2</sub>(C<sub> 4708</sub>H<sub>4</sub>O<sub>4</sub>)Cl<sub>6</sub>]�4H<sub>2</sub>O</td> 471<td width="50%" class="tabledata"><i>V</i> = 2333.0 (7) 472�<sup>3</sup></td> 473</tr> 474 475<tr> 476<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> = 4771004.36</td> 478<td width="50%" class="tabledata"><i>Z</i> = 2</td> 479</tr> 480 481<tr> 482<td width="50%" class="tabledata">Monoclinic, 483<i>P</i>2<sub>1</sub>/<i>c</i></td> 484<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td> 485</tr> 486 487<tr> 488<td width="50%" class="tabledata"><i>a</i> = 14.264 (3) �</td> 489<td width="50%" class="tabledata">� = 1.42 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td> 490</tr> 491 492<tr> 493<td width="50%" class="tabledata"><i>b</i> = 14.202 (2) �</td> 494<td width="50%" class="tabledata"><i>T</i> = 295 K</td> 495</tr> 496 497<tr> 498<td width="50%" class="tabledata"><i>c</i> = 11.712 (2) �</td> 499<td width="50%" class="tabledata">0.70 � 0.40 � 0.10 500mm</td> 501</tr> 502 503<tr> 504<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.498 (16)�</td> 505<td width="50%" class="tabledata"/> 506</tr> 507</table> 508 509<!-- endtabledatatable --> 510</div> 511 512<!-- endtablewrapcrystaldatashortdiv --> 513<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data 514collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 515<table style="table-layout:fixed" width="80%" summary="" class="tabledata"> 516<colgroup span="2"> 517<col width="50%"/> 518<col width="50%"/></colgroup> 519 520<tr> 521<td width="50%" class="tabledata">Bruker P4<br/> 522diffractometer</td> 523<td width="50%" class="tabledata">3405 reflections with <i>I</i> 524> 2<span style="font-family:Times">?</span>(<i>I</i>)</td> 525</tr> 526 527<tr> 528<td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/> 529(XSCANS; Siemens, 1995)</td> 530<td width="50%" class="tabledata"><i>R</i><sub>int</sub> = 5310.027</td> 532</tr> 533 534<tr> 535<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.694, 536<i>T</i><sub>max</sub> = 0.868</td> 537<td width="50%" class="tabledata">3 standard reflections</td> 538</tr> 539 540<tr> 541<td width="50%" class="tabledata">5093 measured reflections</td> 542<td width="50%" class="tabledata">every 97 reflections</td> 543</tr> 544 545<tr> 546<td width="50%" class="tabledata">4071 independent reflections</td> 547<td width="50%" class="tabledata">intensity decay: none</td> 548</tr> 549</table> 550 551<!-- endtabledatatable --> 552</div> 553 554<!-- endtablewrapdatacollectionshortdiv --> 555<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span> 556<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 557<table style="table-layout:fixed" width="80%" summary="" class="tabledata"> 558<colgroup span="2"> 559<col width="50%"/> 560<col width="50%"/></colgroup> 561 562<tr> 563<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup> 564> 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] = 5650.057</td> 566<td width="50%" class="tabledata">2 restraints</td> 567</tr> 568 569<tr> 570<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) = 5710.132</td> 572<td width="50%" class="tabledata">H-atom parameters 573constrained</td> 574</tr> 575 576<tr> 577<td width="50%" class="tabledata"><i>S</i> = 1.05</td> 578<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.10 e 579�<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td> 580</tr> 581 582<tr> 583<td width="50%" class="tabledata">4071 reflections</td> 584<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.83 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td> 585</tr> 586 587<tr> 588<td width="50%" class="tabledata">244 parameters</td> 589<td width="50%" class="tabledata"/> 590</tr> 591</table> 592 593<!-- endtabledatatable --> 594</div> 595 596<!-- endtablewraprefinementdatashortdiv --> 597<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special 598details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 599<table style="table-layout:fixed" width="100%" class="tabledata"> 600<tr> 601<td class="tabledata"> 602<p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the 603dihedral angle between two l.s. planes) are estimated using the 604full covariance matrix. The cell e.s.d.'s are taken into 605account individually in the estimation of e.s.d.'s in 606distances, angles and torsion angles; correlations between 607e.s.d.'s in cell parameters are only used when they are defined 608by crystal symmetry. An approximate (isotropic) treatment of cell 609e.s.d.'s is used for estimating e.s.d.'s involving l.s. 610planes.</p> 611</td> 612</tr> 613 614<tr> 615<td class="tabledata"> 616<p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against 617ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and 618goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, 619conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with 620<i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The 621threshold expression of <i>F</i><sup>2</sup> > <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is 622used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is 623not relevant to the choice of reflections for refinement. 624<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically 625about twice as large as those based on <i>F</i>, and <i>R</i>- 626factors based on ALL data will be even larger.</p> 627</td> 628</tr> 629</table> 630</div> 631 632<!-- endspecialdetailsdiv --> 633<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or 634equivalent isotropic displacement parameters 635(�<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span> 636<!-- endtoplinkspan --> 637<table style="table-layout:fixed" width="100%" summary="" class="tabledata"> 638<tr> 639<td class="tabledata"/> 640<td class="tabledata"><i>x</i></td> 641<td class="tabledata"><i>y</i></td> 642<td class="tabledata"><i>z</i></td> 643<td class="tabledata"> 644<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td> 645<td class="tabledata"/> 646</tr> 647 648<tr> 649<td class="tabledata">Zn</td> 650<td class="tabledata">0.37495 (3)</td> 651<td class="tabledata">0.50908 (4)</td> 652<td class="tabledata">0.23918 (5)</td> 653<td class="tabledata">0.04083 (17)</td> 654<td class="tabledata"/> 655</tr> 656 657<tr> 658<td class="tabledata">Cl1</td> 659<td class="tabledata">0.48147 (11)</td> 660<td class="tabledata">0.41661 (13)</td> 661<td class="tabledata">0.17455 (16)</td> 662<td class="tabledata">0.0807 (5)</td> 663<td class="tabledata"/> 664</tr> 665 666<tr> 667<td class="tabledata">Cl2</td> 668<td class="tabledata">0.41895 (9)</td> 669<td class="tabledata">0.66231 (9)</td> 670<td class="tabledata">0.22022 (11)</td> 671<td class="tabledata">0.0522 (3)</td> 672<td class="tabledata"/> 673</tr> 674 675<tr> 676<td class="tabledata">Cl3</td> 677<td class="tabledata">0.37246 (11)</td> 678<td class="tabledata">0.48512 (10)</td> 679<td class="tabledata">0.42863 (12)</td> 680<td class="tabledata">0.0611 (4)</td> 681<td class="tabledata"/> 682</tr> 683 684<tr> 685<td class="tabledata">O1</td> 686<td class="tabledata">0.2401 (2)</td> 687<td class="tabledata">0.4944 (3)</td> 688<td class="tabledata">0.1703 (3)</td> 689<td class="tabledata">0.0528 (9)</td> 690<td class="tabledata"/> 691</tr> 692 693<tr> 694<td class="tabledata">O2</td> 695<td class="tabledata">0.2553 (2)</td> 696<td class="tabledata">0.4968 (3)</td> 697<td class="tabledata"><span style="font-family:Times">?</span>0.0161 (3)</td> 698<td class="tabledata">0.0515 (8)</td> 699<td class="tabledata"/> 700</tr> 701 702<tr> 703<td class="tabledata">O3</td> 704<td class="tabledata">0.3060 (3)</td> 705<td class="tabledata">0.6499 (3)</td> 706<td class="tabledata"><span style="font-family:Times">?</span>0.1424 (4)</td> 707<td class="tabledata">0.0829 (14)</td> 708<td class="tabledata"/> 709</tr> 710 711<tr> 712<td class="tabledata">H3B</td> 713<td class="tabledata">0.2830</td> 714<td class="tabledata">0.5919</td> 715<td class="tabledata"><span style="font-family:Times">?</span>0.1077</td> 716<td class="tabledata">0.124*</td> 717<td class="tabledata"/> 718</tr> 719 720<tr> 721<td class="tabledata">H3C</td> 722<td class="tabledata">0.3735</td> 723<td class="tabledata">0.6415</td> 724<td class="tabledata"><span style="font-family:Times">?</span>0.1668</td> 725<td class="tabledata">0.124*</td> 726<td class="tabledata"/> 727</tr> 728 729<tr> 730<td class="tabledata">O4</td> 731<td class="tabledata">0.4724 (3)</td> 732<td class="tabledata">0.2921 (3)</td> 733<td class="tabledata">0.5161 (3)</td> 734<td class="tabledata">0.0663 (11)</td> 735<td class="tabledata"/> 736</tr> 737 738<tr> 739<td class="tabledata">H4B</td> 740<td class="tabledata">0.4531</td> 741<td class="tabledata">0.3555</td> 742<td class="tabledata">0.4871</td> 743<td class="tabledata">0.099*</td> 744<td class="tabledata"/> 745</tr> 746 747<tr> 748<td class="tabledata">H4C</td> 749<td class="tabledata">0.4917</td> 750<td class="tabledata">0.2894</td> 751<td class="tabledata">0.5972</td> 752<td class="tabledata">0.099*</td> 753<td class="tabledata"/> 754</tr> 755 756<tr> 757<td class="tabledata">N1</td> 758<td class="tabledata">0.3214 (3)</td> 759<td class="tabledata">0.6947 (3)</td> 760<td class="tabledata">0.5109 (4)</td> 761<td class="tabledata">0.0624 (12)</td> 762<td class="tabledata"/> 763</tr> 764 765<tr> 766<td class="tabledata">H1A</td> 767<td class="tabledata">0.3470</td> 768<td class="tabledata">0.6458</td> 769<td class="tabledata">0.4802</td> 770<td class="tabledata">0.094*</td> 771<td class="tabledata"/> 772</tr> 773 774<tr> 775<td class="tabledata">H1B</td> 776<td class="tabledata">0.3575</td> 777<td class="tabledata">0.7097</td> 778<td class="tabledata">0.5787</td> 779<td class="tabledata">0.094*</td> 780<td class="tabledata"/> 781</tr> 782 783<tr> 784<td class="tabledata">H1C</td> 785<td class="tabledata">0.3179</td> 786<td class="tabledata">0.7437</td> 787<td class="tabledata">0.4629</td> 788<td class="tabledata">0.094*</td> 789<td class="tabledata"/> 790</tr> 791 792<tr> 793<td class="tabledata">N2</td> 794<td class="tabledata"><span style="font-family:Times">?</span>0.3906 (3)</td> 795<td class="tabledata">0.6298 (3)</td> 796<td class="tabledata">0.0987 (4)</td> 797<td class="tabledata">0.0495 (10)</td> 798<td class="tabledata"/> 799</tr> 800 801<tr> 802<td class="tabledata">H2A</td> 803<td class="tabledata"><span style="font-family:Times">?</span>0.4399</td> 804<td class="tabledata">0.6000</td> 805<td class="tabledata">0.1193</td> 806<td class="tabledata">0.074*</td> 807<td class="tabledata"/> 808</tr> 809 810<tr> 811<td class="tabledata">H2B</td> 812<td class="tabledata"><span style="font-family:Times">?</span>0.3577</td> 813<td class="tabledata">0.5897</td> 814<td class="tabledata">0.0629</td> 815<td class="tabledata">0.074*</td> 816<td class="tabledata"/> 817</tr> 818 819<tr> 820<td class="tabledata">H2C</td> 821<td class="tabledata"><span style="font-family:Times">?</span>0.4119</td> 822<td class="tabledata">0.6769</td> 823<td class="tabledata">0.0508</td> 824<td class="tabledata">0.074*</td> 825<td class="tabledata"/> 826</tr> 827 828<tr> 829<td class="tabledata">C1</td> 830<td class="tabledata">0.2069 (3)</td> 831<td class="tabledata">0.4959 (3)</td> 832<td class="tabledata">0.0619 (4)</td> 833<td class="tabledata">0.0392 (10)</td> 834<td class="tabledata"/> 835</tr> 836 837<tr> 838<td class="tabledata">C2</td> 839<td class="tabledata">0.0992 (3)</td> 840<td class="tabledata">0.4974 (3)</td> 841<td class="tabledata">0.0298 (4)</td> 842<td class="tabledata">0.0365 (9)</td> 843<td class="tabledata"/> 844</tr> 845 846<tr> 847<td class="tabledata">C3</td> 848<td class="tabledata">0.0434 (3)</td> 849<td class="tabledata">0.4915 (4)</td> 850<td class="tabledata">0.1146 (4)</td> 851<td class="tabledata">0.0447 (11)</td> 852<td class="tabledata"/> 853</tr> 854 855<tr> 856<td class="tabledata">H3A</td> 857<td class="tabledata">0.0724</td> 858<td class="tabledata">0.4857</td> 859<td class="tabledata">0.1922</td> 860<td class="tabledata">0.054*</td> 861<td class="tabledata"/> 862</tr> 863 864<tr> 865<td class="tabledata">C4</td> 866<td class="tabledata"><span style="font-family:Times">?</span>0.0549 (3)</td> 867<td class="tabledata">0.4940 (3)</td> 868<td class="tabledata">0.0853 (4)</td> 869<td class="tabledata">0.0425 (11)</td> 870<td class="tabledata"/> 871</tr> 872 873<tr> 874<td class="tabledata">H4A</td> 875<td class="tabledata"><span style="font-family:Times">?</span>0.0915</td> 876<td class="tabledata">0.4900</td> 877<td class="tabledata">0.1432</td> 878<td class="tabledata">0.051*</td> 879<td class="tabledata"/> 880</tr> 881 882<tr> 883<td class="tabledata">C5</td> 884<td class="tabledata">0.2238 (3)</td> 885<td class="tabledata">0.6694 (4)</td> 886<td class="tabledata">0.5292 (5)</td> 887<td class="tabledata">0.0494 (12)</td> 888<td class="tabledata"/> 889</tr> 890 891<tr> 892<td class="tabledata">H5A</td> 893<td class="tabledata">0.2286</td> 894<td class="tabledata">0.6161</td> 895<td class="tabledata">0.5831</td> 896<td class="tabledata">0.059*</td> 897<td class="tabledata"/> 898</tr> 899 900<tr> 901<td class="tabledata">C6</td> 902<td class="tabledata">0.1788 (4)</td> 903<td class="tabledata">0.7515 (4)</td> 904<td class="tabledata">0.5812 (5)</td> 905<td class="tabledata">0.0599 (14)</td> 906<td class="tabledata"/> 907</tr> 908 909<tr> 910<td class="tabledata">H6A</td> 911<td class="tabledata">0.2171</td> 912<td class="tabledata">0.7677</td> 913<td class="tabledata">0.6558</td> 914<td class="tabledata">0.072*</td> 915<td class="tabledata"/> 916</tr> 917 918<tr> 919<td class="tabledata">H6B</td> 920<td class="tabledata">0.1766</td> 921<td class="tabledata">0.8058</td> 922<td class="tabledata">0.5306</td> 923<td class="tabledata">0.072*</td> 924<td class="tabledata"/> 925</tr> 926 927<tr> 928<td class="tabledata">C7</td> 929<td class="tabledata">0.0792 (4)</td> 930<td class="tabledata">0.7268 (6)</td> 931<td class="tabledata">0.5970 (6)</td> 932<td class="tabledata">0.087 (2)</td> 933<td class="tabledata"/> 934</tr> 935 936<tr> 937<td class="tabledata">H7A</td> 938<td class="tabledata">0.0504</td> 939<td class="tabledata">0.7796</td> 940<td class="tabledata">0.6301</td> 941<td class="tabledata">0.104*</td> 942<td class="tabledata"/> 943</tr> 944 945<tr> 946<td class="tabledata">H7B</td> 947<td class="tabledata">0.0806</td> 948<td class="tabledata">0.6733</td> 949<td class="tabledata">0.6487</td> 950<td class="tabledata">0.104*</td> 951<td class="tabledata"/> 952</tr> 953 954<tr> 955<td class="tabledata">C8</td> 956<td class="tabledata">0.0217 (4)</td> 957<td class="tabledata">0.7026 (8)</td> 958<td class="tabledata">0.4758 (9)</td> 959<td class="tabledata">0.153 (5)</td> 960<td class="tabledata"/> 961</tr> 962 963<tr> 964<td class="tabledata">H8A</td> 965<td class="tabledata">0.0323</td> 966<td class="tabledata">0.7544</td> 967<td class="tabledata">0.4244</td> 968<td class="tabledata">0.183*</td> 969<td class="tabledata"/> 970</tr> 971 972<tr> 973<td class="tabledata">C9</td> 974<td class="tabledata">0.0658 (4)</td> 975<td class="tabledata">0.6144 (7)</td> 976<td class="tabledata">0.4308 (9)</td> 977<td class="tabledata">0.144 (5)</td> 978<td class="tabledata"/> 979</tr> 980 981<tr> 982<td class="tabledata">H9A</td> 983<td class="tabledata">0.0680</td> 984<td class="tabledata">0.5633</td> 985<td class="tabledata">0.4862</td> 986<td class="tabledata">0.173*</td> 987<td class="tabledata"/> 988</tr> 989 990<tr> 991<td class="tabledata">H9B</td> 992<td class="tabledata">0.0278</td> 993<td class="tabledata">0.5943</td> 994<td class="tabledata">0.3576</td> 995<td class="tabledata">0.173*</td> 996<td class="tabledata"/> 997</tr> 998 999<tr> 1000<td class="tabledata">C10</td> 1001<td class="tabledata">0.1653 (4)</td> 1002<td class="tabledata">0.6397 (5)</td> 1003<td class="tabledata">0.4146 (6)</td> 1004<td class="tabledata">0.084 (2)</td> 1005<td class="tabledata"/> 1006</tr> 1007 1008<tr> 1009<td class="tabledata">H10A</td> 1010<td class="tabledata">0.1949</td> 1011<td class="tabledata">0.5858</td> 1012<td class="tabledata">0.3845</td> 1013<td class="tabledata">0.101*</td> 1014<td class="tabledata"/> 1015</tr> 1016 1017<tr> 1018<td class="tabledata">H10B</td> 1019<td class="tabledata">0.1626</td> 1020<td class="tabledata">0.6907</td> 1021<td class="tabledata">0.3590</td> 1022<td class="tabledata">0.101*</td> 1023<td class="tabledata"/> 1024</tr> 1025 1026<tr> 1027<td class="tabledata">C11</td> 1028<td class="tabledata"><span style="font-family:Times">?</span>0.0777 (4)</td> 1029<td class="tabledata">0.6972 (7)</td> 1030<td class="tabledata">0.4707 (7)</td> 1031<td class="tabledata">0.129 (4)</td> 1032<td class="tabledata"/> 1033</tr> 1034 1035<tr> 1036<td class="tabledata">H11A</td> 1037<td class="tabledata"><span style="font-family:Times">?</span>0.0985</td> 1038<td class="tabledata">0.7584</td> 1039<td class="tabledata">0.4932</td> 1040<td class="tabledata">0.154*</td> 1041<td class="tabledata"/> 1042</tr> 1043 1044<tr> 1045<td class="tabledata">H11B</td> 1046<td class="tabledata"><span style="font-family:Times">?</span>0.0886</td> 1047<td class="tabledata">0.6529</td> 1048<td class="tabledata">0.5299</td> 1049<td class="tabledata">0.154*</td> 1050<td class="tabledata"/> 1051</tr> 1052 1053<tr> 1054<td class="tabledata">C12</td> 1055<td class="tabledata"><span style="font-family:Times">?</span>0.1428 (5)</td> 1056<td class="tabledata">0.6698 (5)</td> 1057<td class="tabledata">0.3598 (5)</td> 1058<td class="tabledata">0.082 (2)</td> 1059<td class="tabledata"/> 1060</tr> 1061 1062<tr> 1063<td class="tabledata">H12A</td> 1064<td class="tabledata"><span style="font-family:Times">?</span>0.1106</td> 1065<td class="tabledata">0.6224</td> 1066<td class="tabledata">0.3200</td> 1067<td class="tabledata">0.099*</td> 1068<td class="tabledata"/> 1069</tr> 1070 1071<tr> 1072<td class="tabledata">C13</td> 1073<td class="tabledata"><span style="font-family:Times">?</span>0.2310 (6)</td> 1074<td class="tabledata">0.6253 (5)</td> 1075<td class="tabledata">0.3937 (6)</td> 1076<td class="tabledata">0.086 (2)</td> 1077<td class="tabledata"/> 1078</tr> 1079 1080<tr> 1081<td class="tabledata">H13A</td> 1082<td class="tabledata"><span style="font-family:Times">?</span>0.2119</td> 1083<td class="tabledata">0.5736</td> 1084<td class="tabledata">0.4470</td> 1085<td class="tabledata">0.104*</td> 1086<td class="tabledata"/> 1087</tr> 1088 1089<tr> 1090<td class="tabledata">H13B</td> 1091<td class="tabledata"><span style="font-family:Times">?</span>0.2637</td> 1092<td class="tabledata">0.6716</td> 1093<td class="tabledata">0.4331</td> 1094<td class="tabledata">0.104*</td> 1095<td class="tabledata"/> 1096</tr> 1097 1098<tr> 1099<td class="tabledata">C14</td> 1100<td class="tabledata"><span style="font-family:Times">?</span>0.2979 (5)</td> 1101<td class="tabledata">0.5892 (4)</td> 1102<td class="tabledata">0.2885 (5)</td> 1103<td class="tabledata">0.0648 (16)</td> 1104<td class="tabledata"/> 1105</tr> 1106 1107<tr> 1108<td class="tabledata">H14A</td> 1109<td class="tabledata"><span style="font-family:Times">?</span>0.2665</td> 1110<td class="tabledata">0.5405</td> 1111<td class="tabledata">0.2512</td> 1112<td class="tabledata">0.078*</td> 1113<td class="tabledata"/> 1114</tr> 1115 1116<tr> 1117<td class="tabledata">H14B</td> 1118<td class="tabledata"><span style="font-family:Times">?</span>0.3538</td> 1119<td class="tabledata">0.5619</td> 1120<td class="tabledata">0.3119</td> 1121<td class="tabledata">0.078*</td> 1122<td class="tabledata"/> 1123</tr> 1124 1125<tr> 1126<td class="tabledata">C15</td> 1127<td class="tabledata"><span style="font-family:Times">?</span>0.3274 (3)</td> 1128<td class="tabledata">0.6681 (3)</td> 1129<td class="tabledata">0.2049 (4)</td> 1130<td class="tabledata">0.0448 (11)</td> 1131<td class="tabledata"/> 1132</tr> 1133 1134<tr> 1135<td class="tabledata">H15A</td> 1136<td class="tabledata"><span style="font-family:Times">?</span>0.3640</td> 1137<td class="tabledata">0.7138</td> 1138<td class="tabledata">0.2416</td> 1139<td class="tabledata">0.054*</td> 1140<td class="tabledata"/> 1141</tr> 1142 1143<tr> 1144<td class="tabledata">C16</td> 1145<td class="tabledata"><span style="font-family:Times">?</span>0.2440 (4)</td> 1146<td class="tabledata">0.7187 (4)</td> 1147<td class="tabledata">0.1693 (5)</td> 1148<td class="tabledata">0.0568 (14)</td> 1149<td class="tabledata"/> 1150</tr> 1151 1152<tr> 1153<td class="tabledata">H16A</td> 1154<td class="tabledata"><span style="font-family:Times">?</span>0.2669</td> 1155<td class="tabledata">0.7726</td> 1156<td class="tabledata">0.1214</td> 1157<td class="tabledata">0.068*</td> 1158<td class="tabledata"/> 1159</tr> 1160 1161<tr> 1162<td class="tabledata">H16B</td> 1163<td class="tabledata"><span style="font-family:Times">?</span>0.2118</td> 1164<td class="tabledata">0.6767</td> 1165<td class="tabledata">0.1237</td> 1166<td class="tabledata">0.068*</td> 1167<td class="tabledata"/> 1168</tr> 1169 1170<tr> 1171<td class="tabledata">C17</td> 1172<td class="tabledata"><span style="font-family:Times">?</span>0.1739 (4)</td> 1173<td class="tabledata">0.7515 (4)</td> 1174<td class="tabledata">0.2759 (5)</td> 1175<td class="tabledata">0.0657 (16)</td> 1176<td class="tabledata"/> 1177</tr> 1178 1179<tr> 1180<td class="tabledata">H17A</td> 1181<td class="tabledata"><span style="font-family:Times">?</span>0.2035</td> 1182<td class="tabledata">0.8001</td> 1183<td class="tabledata">0.3155</td> 1184<td class="tabledata">0.079*</td> 1185<td class="tabledata"/> 1186</tr> 1187 1188<tr> 1189<td class="tabledata">H17B</td> 1190<td class="tabledata"><span style="font-family:Times">?</span>0.1182</td> 1191<td class="tabledata">0.7786</td> 1192<td class="tabledata">0.2516</td> 1193<td class="tabledata">0.079*</td> 1194<td class="tabledata"/> 1195</tr> 1196</table> 1197</div> 1198 1199<!-- endtablewrapcoordsdiv --> 1200<div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic 1201displacement parameters (�<sup>2</sup>)</span> 1202<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --> 1203<table style="table-layout:fixed" width="100%" summary="" class="tabledata"> 1204<tr> 1205<td class="tabledata"/> 1206<td class="tabledata"><i>U</i><sup>11</sup></td> 1207<td class="tabledata"><i>U</i><sup>22</sup></td> 1208<td class="tabledata"><i>U</i><sup>33</sup></td> 1209<td class="tabledata"><i>U</i><sup>12</sup></td> 1210<td class="tabledata"><i>U</i><sup>13</sup></td> 1211<td class="tabledata"><i>U</i><sup>23</sup></td> 1212</tr> 1213 1214<tr> 1215<td class="tabledata">Zn</td> 1216<td class="tabledata">0.0279 (3)</td> 1217<td class="tabledata">0.0487 (3)</td> 1218<td class="tabledata">0.0448 (3)</td> 1219<td class="tabledata">0.0002 (2)</td> 1220<td class="tabledata">0.0038 (2)</td> 1221<td class="tabledata"><span style="font-family:Times">?</span>0.0039 (2)</td> 1222</tr> 1223 1224<tr> 1225<td class="tabledata">Cl1</td> 1226<td class="tabledata">0.0513 (8)</td> 1227<td class="tabledata">0.0921 (12)</td> 1228<td class="tabledata">0.0964 (12)</td> 1229<td class="tabledata">0.0202 (8)</td> 1230<td class="tabledata">0.0077 (8)</td> 1231<td class="tabledata"><span style="font-family:Times">?</span>0.0412 (10)</td> 1232</tr> 1233 1234<tr> 1235<td class="tabledata">Cl2</td> 1236<td class="tabledata">0.0443 (6)</td> 1237<td class="tabledata">0.0524 (7)</td> 1238<td class="tabledata">0.0572 (7)</td> 1239<td class="tabledata"><span style="font-family:Times">?</span>0.0055 (5)</td> 1240<td class="tabledata">0.0023 (5)</td> 1241<td class="tabledata">0.0085 (6)</td> 1242</tr> 1243 1244<tr> 1245<td class="tabledata">Cl3</td> 1246<td class="tabledata">0.0727 (9)</td> 1247<td class="tabledata">0.0612 (8)</td> 1248<td class="tabledata">0.0493 (7)</td> 1249<td class="tabledata">0.0159 (7)</td> 1250<td class="tabledata">0.0108 (6)</td> 1251<td class="tabledata">0.0109 (6)</td> 1252</tr> 1253 1254<tr> 1255<td class="tabledata">O1</td> 1256<td class="tabledata">0.0318 (16)</td> 1257<td class="tabledata">0.074 (2)</td> 1258<td class="tabledata">0.050 (2)</td> 1259<td class="tabledata"><span style="font-family:Times">?</span>0.0063 (17)</td> 1260<td class="tabledata"><span style="font-family:Times">?</span>0.0002 (14)</td> 1261<td class="tabledata"><span style="font-family:Times">?</span>0.0007 (18)</td> 1262</tr> 1263 1264<tr> 1265<td class="tabledata">O2</td> 1266<td class="tabledata">0.0348 (17)</td> 1267<td class="tabledata">0.063 (2)</td> 1268<td class="tabledata">0.060 (2)</td> 1269<td class="tabledata">0.0050 (16)</td> 1270<td class="tabledata">0.0154 (15)</td> 1271<td class="tabledata">0.0004 (17)</td> 1272</tr> 1273 1274<tr> 1275<td class="tabledata">O3</td> 1276<td class="tabledata">0.086 (3)</td> 1277<td class="tabledata">0.063 (3)</td> 1278<td class="tabledata">0.112 (4)</td> 1279<td class="tabledata">0.007 (2)</td> 1280<td class="tabledata">0.051 (3)</td> 1281<td class="tabledata">0.012 (2)</td> 1282</tr> 1283 1284<tr> 1285<td class="tabledata">O4</td> 1286<td class="tabledata">0.074 (3)</td> 1287<td class="tabledata">0.052 (2)</td> 1288<td class="tabledata">0.065 (2)</td> 1289<td class="tabledata">0.0020 (19)</td> 1290<td class="tabledata"><span style="font-family:Times">?</span>0.010 (2)</td> 1291<td class="tabledata">0.0026 (18)</td> 1292</tr> 1293 1294<tr> 1295<td class="tabledata">N1</td> 1296<td class="tabledata">0.059 (3)</td> 1297<td class="tabledata">0.057 (3)</td> 1298<td class="tabledata">0.074 (3)</td> 1299<td class="tabledata"><span style="font-family:Times">?</span>0.014 (2)</td> 1300<td class="tabledata">0.020 (2)</td> 1301<td class="tabledata"><span style="font-family:Times">?</span>0.018 (2)</td> 1302</tr> 1303 1304<tr> 1305<td class="tabledata">N2</td> 1306<td class="tabledata">0.034 (2)</td> 1307<td class="tabledata">0.059 (3)</td> 1308<td class="tabledata">0.056 (2)</td> 1309<td class="tabledata"><span style="font-family:Times">?</span>0.0009 (19)</td> 1310<td class="tabledata">0.0076 (18)</td> 1311<td class="tabledata"><span style="font-family:Times">?</span>0.004 (2)</td> 1312</tr> 1313 1314<tr> 1315<td class="tabledata">C1</td> 1316<td class="tabledata">0.032 (2)</td> 1317<td class="tabledata">0.030 (2)</td> 1318<td class="tabledata">0.055 (3)</td> 1319<td class="tabledata">0.0004 (18)</td> 1320<td class="tabledata">0.006 (2)</td> 1321<td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td> 1322</tr> 1323 1324<tr> 1325<td class="tabledata">C2</td> 1326<td class="tabledata">0.028 (2)</td> 1327<td class="tabledata">0.035 (2)</td> 1328<td class="tabledata">0.046 (2)</td> 1329<td class="tabledata"><span style="font-family:Times">?</span>0.0022 (18)</td> 1330<td class="tabledata">0.0072 (18)</td> 1331<td class="tabledata"><span style="font-family:Times">?</span>0.0064 (19)</td> 1332</tr> 1333 1334<tr> 1335<td class="tabledata">C3</td> 1336<td class="tabledata">0.036 (2)</td> 1337<td class="tabledata">0.059 (3)</td> 1338<td class="tabledata">0.038 (2)</td> 1339<td class="tabledata"><span style="font-family:Times">?</span>0.001 (2)</td> 1340<td class="tabledata">0.0023 (19)</td> 1341<td class="tabledata"><span style="font-family:Times">?</span>0.002 (2)</td> 1342</tr> 1343 1344<tr> 1345<td class="tabledata">C4</td> 1346<td class="tabledata">0.035 (2)</td> 1347<td class="tabledata">0.054 (3)</td> 1348<td class="tabledata">0.040 (2)</td> 1349<td class="tabledata">0.000 (2)</td> 1350<td class="tabledata">0.0110 (19)</td> 1351<td class="tabledata"><span style="font-family:Times">?</span>0.003 (2)</td> 1352</tr> 1353 1354<tr> 1355<td class="tabledata">C5</td> 1356<td class="tabledata">0.041 (3)</td> 1357<td class="tabledata">0.044 (3)</td> 1358<td class="tabledata">0.060 (3)</td> 1359<td class="tabledata"><span style="font-family:Times">?</span>0.001 (2)</td> 1360<td class="tabledata">0.001 (2)</td> 1361<td class="tabledata"><span style="font-family:Times">?</span>0.006 (2)</td> 1362</tr> 1363 1364<tr> 1365<td class="tabledata">C6</td> 1366<td class="tabledata">0.057 (3)</td> 1367<td class="tabledata">0.064 (3)</td> 1368<td class="tabledata">0.056 (3)</td> 1369<td class="tabledata">0.001 (3)</td> 1370<td class="tabledata">0.003 (3)</td> 1371<td class="tabledata"><span style="font-family:Times">?</span>0.022 (3)</td> 1372</tr> 1373 1374<tr> 1375<td class="tabledata">C7</td> 1376<td class="tabledata">0.042 (3)</td> 1377<td class="tabledata">0.116 (6)</td> 1378<td class="tabledata">0.097 (5)</td> 1379<td class="tabledata">0.002 (3)</td> 1380<td class="tabledata"><span style="font-family:Times">?</span>0.001 (3)</td> 1381<td class="tabledata"><span style="font-family:Times">?</span>0.063 (5)</td> 1382</tr> 1383 1384<tr> 1385<td class="tabledata">C8</td> 1386<td class="tabledata">0.044 (4)</td> 1387<td class="tabledata">0.219 (11)</td> 1388<td class="tabledata">0.181 (9)</td> 1389<td class="tabledata">0.025 (5)</td> 1390<td class="tabledata"><span style="font-family:Times">?</span>0.015 (5)</td> 1391<td class="tabledata"><span style="font-family:Times">?</span>0.162 (9)</td> 1392</tr> 1393 1394<tr> 1395<td class="tabledata">C9</td> 1396<td class="tabledata">0.038 (3)</td> 1397<td class="tabledata">0.181 (9)</td> 1398<td class="tabledata">0.198 (10)</td> 1399<td class="tabledata">0.017 (5)</td> 1400<td class="tabledata"><span style="font-family:Times">?</span>0.018 (5)</td> 1401<td class="tabledata"><span style="font-family:Times">?</span>0.149 (8)</td> 1402</tr> 1403 1404<tr> 1405<td class="tabledata">C10</td> 1406<td class="tabledata">0.065 (4)</td> 1407<td class="tabledata">0.097 (5)</td> 1408<td class="tabledata">0.081 (4)</td> 1409<td class="tabledata">0.030 (4)</td> 1410<td class="tabledata"><span style="font-family:Times">?</span>0.013 (3)</td> 1411<td class="tabledata"><span style="font-family:Times">?</span>0.049 (4)</td> 1412</tr> 1413 1414<tr> 1415<td class="tabledata">C11</td> 1416<td class="tabledata">0.084 (5)</td> 1417<td class="tabledata">0.167 (9)</td> 1418<td class="tabledata">0.113 (6)</td> 1419<td class="tabledata">0.057 (6)</td> 1420<td class="tabledata"><span style="font-family:Times">?</span>0.042 (5)</td> 1421<td class="tabledata"><span style="font-family:Times">?</span>0.090 (6)</td> 1422</tr> 1423 1424<tr> 1425<td class="tabledata">C12</td> 1426<td class="tabledata">0.077 (4)</td> 1427<td class="tabledata">0.090 (5)</td> 1428<td class="tabledata">0.066 (4)</td> 1429<td class="tabledata">0.044 (4)</td> 1430<td class="tabledata"><span style="font-family:Times">?</span>0.024 (3)</td> 1431<td class="tabledata"><span style="font-family:Times">?</span>0.038 (4)</td> 1432</tr> 1433 1434<tr> 1435<td class="tabledata">C13</td> 1436<td class="tabledata">0.120 (6)</td> 1437<td class="tabledata">0.074 (4)</td> 1438<td class="tabledata">0.054 (4)</td> 1439<td class="tabledata"><span style="font-family:Times">?</span>0.001 (4)</td> 1440<td class="tabledata"><span style="font-family:Times">?</span>0.013 (4)</td> 1441<td class="tabledata"><span style="font-family:Times">?</span>0.001 (3)</td> 1442</tr> 1443 1444<tr> 1445<td class="tabledata">C14</td> 1446<td class="tabledata">0.089 (4)</td> 1447<td class="tabledata">0.052 (3)</td> 1448<td class="tabledata">0.049 (3)</td> 1449<td class="tabledata"><span style="font-family:Times">?</span>0.010 (3)</td> 1450<td class="tabledata">0.003 (3)</td> 1451<td class="tabledata"><span style="font-family:Times">?</span>0.001 (3)</td> 1452</tr> 1453 1454<tr> 1455<td class="tabledata">C15</td> 1456<td class="tabledata">0.040 (2)</td> 1457<td class="tabledata">0.048 (3)</td> 1458<td class="tabledata">0.047 (3)</td> 1459<td class="tabledata">0.000 (2)</td> 1460<td class="tabledata">0.011 (2)</td> 1461<td class="tabledata"><span style="font-family:Times">?</span>0.004 (2)</td> 1462</tr> 1463 1464<tr> 1465<td class="tabledata">C16</td> 1466<td class="tabledata">0.046 (3)</td> 1467<td class="tabledata">0.063 (3)</td> 1468<td class="tabledata">0.059 (3)</td> 1469<td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td> 1470<td class="tabledata">0.005 (2)</td> 1471<td class="tabledata">0.012 (3)</td> 1472</tr> 1473 1474<tr> 1475<td class="tabledata">C17</td> 1476<td class="tabledata">0.046 (3)</td> 1477<td class="tabledata">0.071 (4)</td> 1478<td class="tabledata">0.079 (4)</td> 1479<td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td> 1480<td class="tabledata">0.009 (3)</td> 1481<td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td> 1482</tr> 1483</table> 1484</div> 1485 1486<!-- endtablewrapadpsdiv --> 1487<div class="tablewrapgeomlong"><a …
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