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  34<h1 class="suptitle">supplementary materials</h1>
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  37<div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./at2651.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2651sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2651sup1&amp;Qmime=cif">
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  40
  41<p class="scheme"><img src="./at2651contents.gif" alt="at2651 scheme"/></p>
  42
  43<div class="bibline">
  44<p><i>Acta Cryst.</i> (2008). E<b>64</b>,
  45m1495����[ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808035368">doi:10.1107/S1600536808035368</a>
  46]</p>
  47</div>
  48
  49<h3>Bis{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>O</i></span><span class="sup"><sup>1</sup></span>}bis(thiocyanato-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>N</i></span>)zinc(II)</h3>
  50
  51<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Li,%20H.-Q.">
  52H.-Q. Li</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Xian,%20H.-D.">
  53H.-D. Xian</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Liu,%20J.-F.">
  54J.-F. Liu</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhao,%20G.-L.">
  55G.-L. Zhao</a></h3>
  56
  57<div class="abstract"><a id="abstract" name="abstract"/> 
  58
  59<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  60</div>
  61
  62<!-- endheading2div -->
  63<p>The Schiff base 2-[(4-methylphenyl)iminomethyl]-6-methoxyphenol
  64(H<span class="it"><i>L</i></span>) forms a complex with a Zn<span class="sup"><sup>2+</sup></span> atom and two independent
  65thiocyanate ions, [Zn(NCS)<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>15</sub></span>H<span class="inf"><sub>15</sub></span>NO<span class="inf"><sub>2</sub></span>)<span class="inf"><sub>2</sub></span>], in which two phenolate O atoms
  66the two independent Schiff base ligands are coordinated to thee
  67Zn<span class="sup"><sup>2+</sup></span> atom. The protonated imine
  68N atoms are involved in an intramolecular hydrogen bond with the
  69phenoxide group. The Zn atom is also coordinated by two N atoms of
  70two thiocyanate ligands. The coordination environment of the Zn
  71atom is distorted-tetrahedral.</p>
  72</div>
  73
  74<!-- endabstractdiv -->
  75<div class="contentslist">
  76<ul>
  77<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
  78
  79<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
  80
  81<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
  82
  83<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
  84
  85<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
  86
  87<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
  88
  89<li><a title="(I)" href="#chemicalname1">Bis{6-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-
  90<span style="font-family:Times">?</span><i>O</i><sup>1</sup>}bis(thiocyanato-<span style="font-family:Times">?</span><i>N</i>)zinc(II)</a> 
  91
  92<ul>
  93<li><a title="Crystal data" href="#crystaldata1">Crystal
  94data</a></li>
  95
  96<li><a title="Data collection" href="#datacollection1">Data
  97collection</a></li>
  98
  99<li><a title="Refinement data" href="#refinementdata1">Refinement
 100data</a></li>
 101
 102<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 103
 104<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
 105coordinates</a></li>
 106
 107<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 108
 109<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 110
 111<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 112
 113<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 114</ul>
 115</li>
 116
 117<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 118</ul>
 119</div>
 120
 121<!-- endcontentslistdiv -->
 122<div class="comment"><a id="comment" name="comment"/> 
 123
 124<div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 125</div>
 126
 127<!-- endheading2div -->
 128<p>The Schiff base ligands, the products of condensation of
 129<i>o</i>-vanillin with amines, viewed several different kind of
 130coordination modes with the centre metals (Sen <i>et al.</i>,
 1312006). And, in early articles, researchers have reported three
 132coordination modes of the Schiff base ligand, HL, derived from
 133condensation of <i>o</i>-vanillin and <i>p</i>-toluidine. The first
 134mode was that two O atoms of the Schiff base ligand were
 135coordinated to the centre metal (Zhou &amp; Zhao, 2007; Yu <i>et
 136al.</i>, 2007; Zhao <i>et al.</i>, 2007). The second one was that
 137the ligands coordinate to centre metal through hydroxy O atom and
 138the azomethine N atom (Iyere <i>et al.</i>, 2004). The third one
 139was that the centre metal only coordinated to the phenol O atoms
 140(Zhou <i>et al.</i>, 2007). In fact, there was still another
 141coordination mode of the Schiff base ligand. It was that all the
 142three donor atoms were coordinated to centre metal, but without its
 143X-ray crystallographic conformations (Maurya <i>et al.</i>, 1994).
 144Here we decribe the synthesis and crystal structure of a new
 145zinc(II) complex (Fig. 1), Zn(HL)<sub>2</sub>(NCS)<sub>2</sub>,
 146involing the Schiff base HL, with the third coordination mode.</p>
 147
 148<p>As shown in Fig. 1, the tridentate ligands coordinate to the Zn
 149atom through two phenolic hydroxy O atoms and two isothiocyanate N
 150atoms, forming a distorted tetrahedral geometry around the metal
 151ion. The isothiocyanate group was not used as a bridged ligand, in
 152the same way to the other Zn complexes with the ligand of
 153isothiocyanate (Li, 2007; Zhang &amp; Wang, 2007; Groeneveld <i>et
 154al.</i>, 1982).</p>
 155</div>
 156
 157<!-- endcommentdiv -->
 158<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
 159
 160<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 161</div>
 162
 163<!-- endheading2div -->
 164<p>For related literature, see: Groeneveld <i>et al.</i> (1982);
 165Iyere <i>et al.</i> (2004); Li (2007); Maurya <i>et al.</i> (1994);
 166Sen <i>et al.</i> (2006); Yu <i>et al.</i> (2007); Zhang &amp; Wang
 167(2007); Zhao <i>et al.</i> (2007); Zhou &amp; Zhao (2007); Zhou
 168<i>et al.</i> (2007). It would be much more useful to readers if
 169the "Related literature" section had some kind of simple
 170sub-division, so that, instead of just "For related
 171literature, see���" it said, for example,
 172"For general background, see���. For related
 173structures, see���.? etc. Please revise this section
 174as indicated.</p>
 175</div>
 176
 177<!-- endrelatedliteraturediv -->
 178<div class="experimental"><a id="experimental" name="experimental"/> 
 179
 180<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 181</div>
 182
 183<!-- endheading2div -->
 184<p>The Schiff base was prepared by refluxing <i>o</i>-vanillin (10
 185mmol, 1.5251 g) and <i>p</i>-toluidine (10 mmol, 1.0700 g) in
 186ethanol. The colour of the mixture changed from light yellow to
 187orange. Then, for the preparation of the complex, the zinc sulfate
 188heptahydrate (1 mmol, 0.2876 g) and potassium thiocyanate (0.1945
 189g, 2 mmol) in methanol (10 ml) was added to a methanol (30 ml)
 190solution of the Schiff base ligand (2 mmol, 0.4826 g). Red crystals
 191were obtained after 10 days.</p>
 192</div>
 193
 194<!-- endexperimentaldiv -->
 195<div class="refinement"><a id="refinement" name="refinement"/> 
 196
 197<div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 198</div>
 199
 200<!-- endheading2div -->
 201<p>The H atoms bonded to C and N atoms were positioned
 202geometrically and refined using a riding model [aromatic C-H = 0.93
 203�, methylic C-H = 0.96 �, N-H = 0.86 �,
 204<i>U</i><sub>iso</sub>(H) = 1.2 or
 2051.5<i>U</i><sub>eq</sub>(C,N)].</p>
 206</div>
 207
 208<!-- endrefinementdiv -->
 209<div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
 210
 211<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 212</div>
 213
 214<!-- endheading2div -->
 215<p>Data collection: <i>APEX2</i> (Bruker, 2004); cell refinement:
 216<i>SAINT</i> (Bruker, 2004); data reduction: <i>SAINT</i> (Bruker,
 2172004); program(s) used to solve structure: <i>SHELXTL</i>
 218(Sheldrick, 2008); program(s) used to refine structure:
 219<i>SHELXTL</i> (Sheldrick, 2008); molecular graphics:
 220<i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
 221for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
 222</div>
 223
 224<!-- endcomputingdetailsdiv -->
 225<div class="schemes"><a href="./at2651scheme1.gif"/></div>
 226
 227<!-- endschemesdiv -->
 228<div class="figures"><a id="figures" name="figures"/> 
 229
 230<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 231</div>
 232
 233<!-- endheading2div -->
 234<table style="table-layout:fixed" width="100%" class="nodecs">
 235<colgroup span="2">
 236<col width="110"/>
 237<col/></colgroup>
 238
 239<tr>
 240<td class="nodecs" align="center" width="110"><a href="./at2651fig1.html"><img width="100" src="./at2651fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
 241<td class="nodecs" valign="middle">Fig. 1. The molecular structure
 242of the title complex, showing the atom-labelling scheme.
 243Displacement ellipsoids are drawn at the 30% probability level.
 244</td>
 245</tr>
 246</table>
 247</div>
 248
 249<!-- endfiguresdiv -->
 250<div class="datablock1">
 251<div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Bis{6-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-
 252<span style="font-family:Times">?</span><i>O</i><sup>1</sup>}bis(thiocyanato-<span style="font-family:Times">?</span><i>N</i>)zinc(II) <span class="toplink"><a class="buttons" href="#top">top</a></span>
 253<!-- endtoplinkspan -->
 254</div>
 255
 256<!-- endheading2div -->
 257<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 258<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 259<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 260<colgroup span="2">
 261<col width="50%"/>
 262<col width="50%"/></colgroup>
 263
 264<tr>
 265<td width="50%" class="tabledata">
 266[Zn(NCS)<sub>2</sub>(C<sub>15</sub>H<sub>15</sub>NO<sub>2</sub>)<sub>
 2672</sub>]</td>
 268<td width="50%" class="tabledata"><i>Z</i> = 2</td>
 269</tr>
 270
 271<tr>
 272<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 273664.13</td>
 274<td width="50%" class="tabledata"><i>F</i><sub>000</sub> = 688</td>
 275</tr>
 276
 277<tr>
 278<td width="50%" class="tabledata">Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td>
 279<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.370 Mg
 280m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 281</tr>
 282
 283<tr>
 284<td width="50%" class="tabledata">Hall symbol: -P 1</td>
 285<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
 286<span style="font-family:Times">?</span> = 0.71073 �</td>
 287</tr>
 288
 289<tr>
 290<td width="50%" class="tabledata"><i>a</i> = 9.3830 (2) �</td>
 291<td width="50%" class="tabledata">Cell parameters from 5295
 292reflections</td>
 293</tr>
 294
 295<tr>
 296<td width="50%" class="tabledata"><i>b</i> = 11.7146 (2)
 297</td>
 298<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 1.4-25.0�</td>
 299</tr>
 300
 301<tr>
 302<td width="50%" class="tabledata"><i>c</i> = 15.7328 (3)
 303</td>
 304<td width="50%" class="tabledata">� = 0.93 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 305</tr>
 306
 307<tr>
 308<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 107.7830 (10)�</td>
 309<td width="50%" class="tabledata"><i>T</i> = 296 (2) K</td>
 310</tr>
 311
 312<tr>
 313<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 99.4450 (10)�</td>
 314<td width="50%" class="tabledata">Block, red</td>
 315</tr>
 316
 317<tr>
 318<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 94.1730 (10)�</td>
 319<td width="50%" class="tabledata">0.23 � 0.18 � 0.07
 320mm</td>
 321</tr>
 322
 323<tr>
 324<td width="50%" class="tabledata"><i>V</i> = 1610.41 (5)
 325<sup>3</sup></td>
 326<td width="50%" class="tabledata"/>
 327</tr>
 328</table>
 329
 330<!-- endtabledatatable -->
 331</div>
 332
 333<!-- endtablewrapcrystaldatalongdiv -->
 334<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 335collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 336<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 337<colgroup span="2">
 338<col width="50%"/>
 339<col width="50%"/></colgroup>
 340
 341<tr>
 342<td width="50%" class="tabledata">Bruker APEXII area-detector<br/>
 343diffractometer</td>
 344<td width="50%" class="tabledata">5672 independent reflections</td>
 345</tr>
 346
 347<tr>
 348<td width="50%" class="tabledata">Radiation source: fine-focus
 349sealed tube</td>
 350<td width="50%" class="tabledata">3679 reflections with <i>I</i>
 351&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 352</tr>
 353
 354<tr>
 355<td width="50%" class="tabledata">Monochromator: graphite</td>
 356<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 3570.034</td>
 358</tr>
 359
 360<tr>
 361<td width="50%" class="tabledata"><i>T</i> = 296(2) K</td>
 362<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
 36325.0�</td>
 364</tr>
 365
 366<tr>
 367<td width="50%" class="tabledata"><span style="font-family:Times">?</span> scans</td>
 368<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
 3691.4�</td>
 370</tr>
 371
 372<tr>
 373<td width="50%" class="tabledata">Absorption correction:
 374multi-scan<br/>
 375(SADABS; Sheldrick, 1996)</td>
 376<td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>11?11</td>
 377</tr>
 378
 379<tr>
 380<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.817,
 381<i>T</i><sub>max</sub> = 0.940</td>
 382<td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>13?13</td>
 383</tr>
 384
 385<tr>
 386<td width="50%" class="tabledata">20903 measured reflections</td>
 387<td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>16?18</td>
 388</tr>
 389</table>
 390
 391<!-- endtabledatatable -->
 392</div>
 393
 394<!-- endtablewrapdatacollectionlongdiv -->
 395<div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 396<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 397<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 398<colgroup span="2">
 399<col width="50%"/>
 400<col width="50%"/></colgroup>
 401
 402<tr>
 403<td width="50%" class="tabledata">Refinement on
 404<i>F</i><sup>2</sup></td>
 405<td width="50%" class="tabledata">Secondary atom site location:
 406difference Fourier map</td>
 407</tr>
 408
 409<tr>
 410<td width="50%" class="tabledata">Least-squares matrix: full</td>
 411<td width="50%" class="tabledata">Hydrogen site location: inferred
 412from neighbouring sites</td>
 413</tr>
 414
 415<tr>
 416<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 417&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 4180.040</td>
 419<td width="50%" class="tabledata">H-atom parameters
 420constrained</td>
 421</tr>
 422
 423<tr>
 424<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 4250.106</td>
 426<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>
 4272</sup>) + (0.0521<i>P</i>)<sup>2</sup>]<br/>
 428where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
 4292<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
 430</tr>
 431
 432<tr>
 433<td width="50%" class="tabledata"><i>S</i> = 1.02</td>
 434<td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
 4350.001</td>
 436</tr>
 437
 438<tr>
 439<td width="50%" class="tabledata">5672 reflections</td>
 440<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.30 e
 441<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 442</tr>
 443
 444<tr>
 445<td width="50%" class="tabledata">388 parameters</td>
 446<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.24 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></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">Extinction correction: none</td>
 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[Zn(NCS)<sub>2</sub>(C<sub>15</sub>H<sub>15</sub>NO<sub>2</sub>)<sub>
 4702</sub>]</td>
 471<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 94.1730 (10)�</td>
 472</tr>
 473
 474<tr>
 475<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 476664.13</td>
 477<td width="50%" class="tabledata"><i>V</i> = 1610.41 (5)
 478<sup>3</sup></td>
 479</tr>
 480
 481<tr>
 482<td width="50%" class="tabledata">Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td>
 483<td width="50%" class="tabledata"><i>Z</i> = 2</td>
 484</tr>
 485
 486<tr>
 487<td width="50%" class="tabledata"><i>a</i> = 9.3830 (2) �</td>
 488<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
 489</tr>
 490
 491<tr>
 492<td width="50%" class="tabledata"><i>b</i> = 11.7146 (2)
 493</td>
 494<td width="50%" class="tabledata">� = 0.93 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 495</tr>
 496
 497<tr>
 498<td width="50%" class="tabledata"><i>c</i> = 15.7328 (3)
 499</td>
 500<td width="50%" class="tabledata"><i>T</i> = 296 (2) K</td>
 501</tr>
 502
 503<tr>
 504<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 107.7830 (10)�</td>
 505<td width="50%" class="tabledata">0.23 � 0.18 � 0.07
 506mm</td>
 507</tr>
 508
 509<tr>
 510<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 99.4450 (10)�</td>
 511<td width="50%" class="tabledata"/>
 512</tr>
 513</table>
 514
 515<!-- endtabledatatable -->
 516</div>
 517
 518<!-- endtablewrapcrystaldatashortdiv -->
 519<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 520collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 521<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 522<colgroup span="2">
 523<col width="50%"/>
 524<col width="50%"/></colgroup>
 525
 526<tr>
 527<td width="50%" class="tabledata">Bruker APEXII area-detector<br/>
 528diffractometer</td>
 529<td width="50%" class="tabledata">5672 independent reflections</td>
 530</tr>
 531
 532<tr>
 533<td width="50%" class="tabledata">Absorption correction:
 534multi-scan<br/>
 535(SADABS; Sheldrick, 1996)</td>
 536<td width="50%" class="tabledata">3679 reflections with <i>I</i>
 537&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 538</tr>
 539
 540<tr>
 541<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.817,
 542<i>T</i><sub>max</sub> = 0.940</td>
 543<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 5440.034</td>
 545</tr>
 546
 547<tr>
 548<td width="50%" class="tabledata">20903 measured reflections</td>
 549<td width="50%" class="tabledata"/>
 550</tr>
 551</table>
 552
 553<!-- endtabledatatable -->
 554</div>
 555
 556<!-- endtablewrapdatacollectionshortdiv -->
 557<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 558<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 559<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 560<colgroup span="2">
 561<col width="50%"/>
 562<col width="50%"/></colgroup>
 563
 564<tr>
 565<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 566&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 5670.040</td>
 568<td width="50%" class="tabledata">388 parameters</td>
 569</tr>
 570
 571<tr>
 572<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 5730.106</td>
 574<td width="50%" class="tabledata">H-atom parameters
 575constrained</td>
 576</tr>
 577
 578<tr>
 579<td width="50%" class="tabledata"><i>S</i> = 1.02</td>
 580<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.30 e
 581<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 582</tr>
 583
 584<tr>
 585<td width="50%" class="tabledata">5672 reflections</td>
 586<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.24 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 587</tr>
 588</table>
 589
 590<!-- endtabledatatable -->
 591</div>
 592
 593<!-- endtablewraprefinementdatashortdiv -->
 594<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
 595details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 596<table style="table-layout:fixed" width="100%" class="tabledata">
 597<tr>
 598<td class="tabledata">
 599<p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
 600dihedral angle between two l.s. planes) are estimated using the
 601full covariance matrix. The cell e.s.d.'s are taken into
 602account individually in the estimation of e.s.d.'s in
 603distances, angles and torsion angles; correlations between
 604e.s.d.'s in cell parameters are only used when they are defined
 605by crystal symmetry. An approximate (isotropic) treatment of cell
 606e.s.d.'s is used for estimating e.s.d.'s involving l.s.
 607planes.</p>
 608</td>
 609</tr>
 610
 611<tr>
 612<td class="tabledata">
 613<p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
 614ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
 615goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
 616conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
 617<i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
 618threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
 619used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
 620not relevant to the choice of reflections for refinement.
 621<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
 622about twice as large as those based on <i>F</i>, and <i>R</i>-
 623factors based on ALL data will be even larger.</p>
 624</td>
 625</tr>
 626</table>
 627</div>
 628
 629<!-- endspecialdetailsdiv -->
 630<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
 631equivalent isotropic displacement parameters
 632(�<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
 633<!-- endtoplinkspan -->
 634<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 635<tr>
 636<td class="tabledata"/>
 637<td class="tabledata"><i>x</i></td>
 638<td class="tabledata"><i>y</i></td>
 639<td class="tabledata"><i>z</i></td>
 640<td class="tabledata">
 641<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
 642<td class="tabledata"/>
 643</tr>
 644
 645<tr>
 646<td class="tabledata">Zn1</td>
 647<td class="tabledata"><span style="font-family:Times">?</span>0.34621 (3)</td>
 648<td class="tabledata"><span style="font-family:Times">?</span>0.06960 (3)</td>
 649<td class="tabledata">0.25870 (2)</td>
 650<td class="tabledata">0.06223 (15)</td>
 651<td class="tabledata"/>
 652</tr>
 653
 654<tr>
 655<td class="tabledata">S1</td>
 656<td class="tabledata"><span style="font-family:Times">?</span>0.56733 (13)</td>
 657<td class="tabledata"><span style="font-family:Times">?</span>0.44672 (8)</td>
 658<td class="tabledata">0.24413 (7)</td>
 659<td class="tabledata">0.1062 (4)</td>
 660<td class="tabledata"/>
 661</tr>
 662
 663<tr>
 664<td class="tabledata">O1</td>
 665<td class="tabledata"><span style="font-family:Times">?</span>0.3477 (3)</td>
 666<td class="tabledata">0.1704 (2)</td>
 667<td class="tabledata">0.25578 (15)</td>
 668<td class="tabledata">0.0886 (7)</td>
 669<td class="tabledata"/>
 670</tr>
 671
 672<tr>
 673<td class="tabledata">N1</td>
 674<td class="tabledata"><span style="font-family:Times">?</span>0.4233 (3)</td>
 675<td class="tabledata"><span style="font-family:Times">?</span>0.2404 (3)</td>
 676<td class="tabledata">0.2301 (2)</td>
 677<td class="tabledata">0.0835 (8)</td>
 678<td class="tabledata"/>
 679</tr>
 680
 681<tr>
 682<td class="tabledata">C1</td>
 683<td class="tabledata"><span style="font-family:Times">?</span>1.0051 (5)</td>
 684<td class="tabledata"><span style="font-family:Times">?</span>0.6559 (3)</td>
 685<td class="tabledata"><span style="font-family:Times">?</span>0.1553 (2)</td>
 686<td class="tabledata">0.1179 (15)</td>
 687<td class="tabledata"/>
 688</tr>
 689
 690<tr>
 691<td class="tabledata">H1B</td>
 692<td class="tabledata"><span style="font-family:Times">?</span>1.1012</td>
 693<td class="tabledata"><span style="font-family:Times">?</span>0.6514</td>
 694<td class="tabledata"><span style="font-family:Times">?</span>0.1852</td>
 695<td class="tabledata">0.177*</td>
 696<td class="tabledata"/>
 697</tr>
 698
 699<tr>
 700<td class="tabledata">H1C</td>
 701<td class="tabledata"><span style="font-family:Times">?</span>1.0118</td>
 702<td class="tabledata"><span style="font-family:Times">?</span>0.6975</td>
 703<td class="tabledata"><span style="font-family:Times">?</span>0.1118</td>
 704<td class="tabledata">0.177*</td>
 705<td class="tabledata"/>
 706</tr>
 707
 708<tr>
 709<td class="tabledata">H1D</td>
 710<td class="tabledata"><span style="font-family:Times">?</span>0.9522</td>
 711<td class="tabledata"><span style="font-family:Times">?</span>0.6990</td>
 712<td class="tabledata"><span style="font-family:Times">?</span>0.1996</td>
 713<td class="tabledata">0.177*</td>
 714<td class="tabledata"/>
 715</tr>
 716
 717<tr>
 718<td class="tabledata">S2</td>
 719<td class="tabledata">0.05039 (9)</td>
 720<td class="tabledata">0.03726 (9)</td>
 721<td class="tabledata">0.14475 (6)</td>
 722<td class="tabledata">0.0846 (3)</td>
 723<td class="tabledata"/>
 724</tr>
 725
 726<tr>
 727<td class="tabledata">O2</td>
 728<td class="tabledata"><span style="font-family:Times">?</span>0.5052 (2)</td>
 729<td class="tabledata"><span style="font-family:Times">?</span>0.04420 (18)</td>
 730<td class="tabledata">0.16903 (13)</td>
 731<td class="tabledata">0.0691 (6)</td>
 732<td class="tabledata"/>
 733</tr>
 734
 735<tr>
 736<td class="tabledata">N2</td>
 737<td class="tabledata"><span style="font-family:Times">?</span>0.1629 (3)</td>
 738<td class="tabledata"><span style="font-family:Times">?</span>0.0426 (3)</td>
 739<td class="tabledata">0.22310 (19)</td>
 740<td class="tabledata">0.0825 (8)</td>
 741<td class="tabledata"/>
 742</tr>
 743
 744<tr>
 745<td class="tabledata">C2</td>
 746<td class="tabledata"><span style="font-family:Times">?</span>0.9261 (5)</td>
 747<td class="tabledata"><span style="font-family:Times">?</span>0.5293 (3)</td>
 748<td class="tabledata"><span style="font-family:Times">?</span>0.1067 (2)</td>
 749<td class="tabledata">0.0859 (11)</td>
 750<td class="tabledata"/>
 751</tr>
 752
 753<tr>
 754<td class="tabledata">N3</td>
 755<td class="tabledata"><span style="font-family:Times">?</span>0.7024 (2)</td>
 756<td class="tabledata"><span style="font-family:Times">?</span>0.1806 (2)</td>
 757<td class="tabledata">0.03326 (16)</td>
 758<td class="tabledata">0.0646 (7)</td>
 759<td class="tabledata"/>
 760</tr>
 761
 762<tr>
 763<td class="tabledata">H3A</td>
 764<td class="tabledata"><span style="font-family:Times">?</span>0.6358</td>
 765<td class="tabledata"><span style="font-family:Times">?</span>0.1743</td>
 766<td class="tabledata">0.0797</td>
 767<td class="tabledata">0.077*</td>
 768<td class="tabledata"/>
 769</tr>
 770
 771<tr>
 772<td class="tabledata">O3</td>
 773<td class="tabledata"><span style="font-family:Times">?</span>0.1914 (2)</td>
 774<td class="tabledata"><span style="font-family:Times">?</span>0.1235 (2)</td>
 775<td class="tabledata">0.39664 (15)</td>
 776<td class="tabledata">0.0845 (7)</td>
 777<td class="tabledata"/>
 778</tr>
 779
 780<tr>
 781<td class="tabledata">C3</td>
 782<td class="tabledata"><span style="font-family:Times">?</span>0.7856 (5)</td>
 783<td class="tabledata"><span style="font-family:Times">?</span>0.5117 (4)</td>
 784<td class="tabledata"><span style="font-family:Times">?</span>0.0581 (3)</td>
 785<td class="tabledata">0.0969 (12)</td>
 786<td class="tabledata"/>
 787</tr>
 788
 789<tr>
 790<td class="tabledata">H3B</td>
 791<td class="tabledata"><span style="font-family:Times">?</span>0.7386</td>
 792<td class="tabledata"><span style="font-family:Times">?</span>0.5786</td>
 793<td class="tabledata"><span style="font-family:Times">?</span>0.0571</td>
 794<td class="tabledata">0.116*</td>
 795<td class="tabledata"/>
 796</tr>
 797
 798<tr>
 799<td class="tabledata">O4</td>
 800<td class="tabledata"><span style="font-family:Times">?</span>0.3720 (2)</td>
 801<td class="tabledata">0.03332 (17)</td>
 802<td class="tabledata">0.37738 (12)</td>
 803<td class="tabledata">0.0650 (5)</td>
 804<td class="tabledata"/>
 805</tr>
 806
 807<tr>
 808<td class="tabledata">N4</td>
 809<td class="tabledata"><span style="font-family:Times">?</span>0.5101 (2)</td>
 810<td class="tabledata">0.2110 (2)</td>
 811<td class="tabledata">0.44824 (15)</td>
 812<td class="tabledata">0.0573 (6)</td>
 813<td class="tabledata"/>
 814</tr>
 815
 816<tr>
 817<td class="tabledata">H4A</td>
 818<td class="tabledata"><span style="font-family:Times">?</span>0.4896</td>
 819<td class="tabledata">0.1612</td>
 820<td class="tabledata">0.4004</td>
 821<td class="tabledata">0.069*</td>
 822<td class="tabledata"/>
 823</tr>
 824
 825<tr>
 826<td class="tabledata">C4</td>
 827<td class="tabledata"><span style="font-family:Times">?</span>0.7124 (4)</td>
 828<td class="tabledata"><span style="font-family:Times">?</span>0.3966 (3)</td>
 829<td class="tabledata"><span style="font-family:Times">?</span>0.0106 (2)</td>
 830<td class="tabledata">0.0852 (10)</td>
 831<td class="tabledata"/>
 832</tr>
 833
 834<tr>
 835<td class="tabledata">H4B</td>
 836<td class="tabledata"><span style="font-family:Times">?</span>0.6186</td>
 837<td class="tabledata"><span style="font-family:Times">?</span>0.3867</td>
 838<td class="tabledata">0.0232</td>
 839<td class="tabledata">0.102*</td>
 840<td class="tabledata"/>
 841</tr>
 842
 843<tr>
 844<td class="tabledata">C5</td>
 845<td class="tabledata"><span style="font-family:Times">?</span>0.7802 (3)</td>
 846<td class="tabledata"><span style="font-family:Times">?</span>0.2975 (3)</td>
 847<td class="tabledata"><span style="font-family:Times">?</span>0.0143 (2)</td>
 848<td class="tabledata">0.0650 (8)</td>
 849<td class="tabledata"/>
 850</tr>
 851
 852<tr>
 853<td class="tabledata">C6</td>
 854<td class="tabledata"><span style="font-family:Times">?</span>0.9205 (4)</td>
 855<td class="tabledata"><span style="font-family:Times">?</span>0.3138 (3)</td>
 856<td class="tabledata"><span style="font-family:Times">?</span>0.0617 (2)</td>
 857<td class="tabledata">0.0771 (9)</td>
 858<td class="tabledata"/>
 859</tr>
 860
 861<tr>
 862<td class="tabledata">H6A</td>
 863<td class="tabledata"><span style="font-family:Times">?</span>0.9679</td>
 864<td class="tabledata"><span style="font-family:Times">?</span>0.2472</td>
 865<td class="tabledata"><span style="font-family:Times">?</span>0.0631</td>
 866<td class="tabledata">0.093*</td>
 867<td class="tabledata"/>
 868</tr>
 869
 870<tr>
 871<td class="tabledata">C7</td>
 872<td class="tabledata"><span style="font-family:Times">?</span>0.9912 (4)</td>
 873<td class="tabledata"><span style="font-family:Times">?</span>0.4295 (4)</td>
 874<td class="tabledata"><span style="font-family:Times">?</span>0.1073 (2)</td>
 875<td class="tabledata">0.0851 (10)</td>
 876<td class="tabledata"/>
 877</tr>
 878
 879<tr>
 880<td class="tabledata">H7A</td>
 881<td class="tabledata"><span style="font-family:Times">?</span>1.0862</td>
 882<td class="tabledata"><span style="font-family:Times">?</span>0.4393</td>
 883<td class="tabledata"><span style="font-family:Times">?</span>0.1395</td>
 884<td class="tabledata">0.102*</td>
 885<td class="tabledata"/>
 886</tr>
 887
 888<tr>
 889<td class="tabledata">C8</td>
 890<td class="tabledata"><span style="font-family:Times">?</span>0.7217 (3)</td>
 891<td class="tabledata"><span style="font-family:Times">?</span>0.0826 (3)</td>
 892<td class="tabledata">0.0137 (2)</td>
 893<td class="tabledata">0.0647 (8)</td>
 894<td class="tabledata"/>
 895</tr>
 896
 897<tr>
 898<td class="tabledata">H8A</td>
 899<td class="tabledata"><span style="font-family:Times">?</span>0.7944</td>
 900<td class="tabledata"><span style="font-family:Times">?</span>0.0879</td>
 901<td class="tabledata"><span style="font-family:Times">?</span>0.0357</td>
 902<td class="tabledata">0.078*</td>
 903<td class="tabledata"/>
 904</tr>
 905
 906<tr>
 907<td class="tabledata">C9</td>
 908<td class="tabledata"><span style="font-family:Times">?</span>0.6408 (3)</td>
 909<td class="tabledata">0.0308 (3)</td>
 910<td class="tabledata">0.06162 (19)</td>
 911<td class="tabledata">0.0576 (8)</td>
 912<td class="tabledata"/>
 913</tr>
 914
 915<tr>
 916<td class="tabledata">C10</td>
 917<td class="tabledata"><span style="font-family:Times">?</span>0.5307 (3)</td>
 918<td class="tabledata">0.0460 (3)</td>
 919<td class="tabledata">0.13859 (19)</td>
 920<td class="tabledata">0.0560 (7)</td>
 921<td class="tabledata"/>
 922</tr>
 923
 924<tr>
 925<td class="tabledata">C11</td>
 926<td class="tabledata"><span style="font-family:Times">?</span>0.4505 (3)</td>
 927<td class="tabledata">0.1624 (3)</td>
 928<td class="tabledata">0.18105 (19)</td>
 929<td class="tabledata">0.0637 (8)</td>
 930<td class="tabledata"/>
 931</tr>
 932
 933<tr>
 934<td class="tabledata">C12</td>
 935<td class="tabledata"><span style="font-family:Times">?</span>0.4809 (4)</td>
 936<td class="tabledata">0.2564 (3)</td>
 937<td class="tabledata">0.1503 (2)</td>
 938<td class="tabledata">0.0739 (9)</td>
 939<td class="tabledata"/>
 940</tr>
 941
 942<tr>
 943<td class="tabledata">H12A</td>
 944<td class="tabledata"><span style="font-family:Times">?</span>0.4268</td>
 945<td class="tabledata">0.3322</td>
 946<td class="tabledata">0.1794</td>
 947<td class="tabledata">0.089*</td>
 948<td class="tabledata"/>
 949</tr>
 950
 951<tr>
 952<td class="tabledata">C13</td>
 953<td class="tabledata"><span style="font-family:Times">?</span>0.5930 (4)</td>
 954<td class="tabledata">0.2400 (3)</td>
 955<td class="tabledata">0.0753 (2)</td>
 956<td class="tabledata">0.0845 (10)</td>
 957<td class="tabledata"/>
 958</tr>
 959
 960<tr>
 961<td class="tabledata">H13A</td>
 962<td class="tabledata"><span style="font-family:Times">?</span>0.6141</td>
 963<td class="tabledata">0.3051</td>
 964<td class="tabledata">0.0555</td>
 965<td class="tabledata">0.101*</td>
 966<td class="tabledata"/>
 967</tr>
 968
 969<tr>
 970<td class="tabledata">C14</td>
 971<td class="tabledata"><span style="font-family:Times">?</span>0.6699 (4)</td>
 972<td class="tabledata">0.1308 (3)</td>
 973<td class="tabledata">0.0321 (2)</td>
 974<td class="tabledata">0.0747 (9)</td>
 975<td class="tabledata"/>
 976</tr>
 977
 978<tr>
 979<td class="tabledata">H14A</td>
 980<td class="tabledata"><span style="font-family:Times">?</span>0.7435</td>
 981<td class="tabledata">0.1206</td>
 982<td class="tabledata"><span style="font-family:Times">?</span>0.0180</td>
 983<td class="tabledata">0.090*</td>
 984<td class="tabledata"/>
 985</tr>
 986
 987<tr>
 988<td class="tabledata">C15</td>
 989<td class="tabledata"><span style="font-family:Times">?</span>0.2359 (5)</td>
 990<td class="tabledata">0.2698 (3)</td>
 991<td class="tabledata">0.2892 (3)</td>
 992<td class="tabledata">0.1144 (14)</td>
 993<td class="tabledata"/>
 994</tr>
 995
 996<tr>
 997<td class="tabledata">H15A</td>
 998<td class="tabledata"><span style="font-family:Times">?</span>0.1725</td>
 999<td class="tabledata">0.2635</td>
1000<td class="tabledata">0.3416</td>
1001<td class="tabledata">0.172*</td>
1002<td class="tabledata"/>
1003</tr>
1004
1005<tr>
1006<td class="tabledata">H15B</td>
1007<td class="tabledata"><span style="font-family:Times">?</span>0.2783</td>
1008<td class="tabledata">0.3437</td>
1009<td class="tabledata">0.3059</td>
1010<td class="tabledata">0.172*</td>
1011<td class="tabledata"/>
1012</tr>
1013
1014<tr>
1015<td class="tabledata">H15C</td>
1016<td class="tabledata"><span style="font-family:Times">?</span>0.1810</td>
1017<td class="tabledata">0.2697</td>
1018<td class="tabledata">0.2428</td>
1019<td class="tabledata">0.172*</td>
1020<td class="tabledata"/>
1021</tr>
1022
1023<tr>
1024<td class="tabledata">C16</td>
1025<td class="tabledata"><span style="font-family:Times">?</span>0.9135 (4)</td>
1026<td class="tabledata">0.5296 (3)</td>
1027<td class="tabledata">0.3767 (3)</td>
1028<td class="tabledata">0.1022 (12)</td>
1029<td class="tabledata"/>
1030</tr>
1031
1032<tr>
1033<td class="tabledata">H16A</td>
1034<td class="tabledata"><span style="font-family:Times">?</span>0.9594</td>
1035<td class="tabledata">0.5009</td>
1036<td class="tabledata">0.3135</td>
1037<td class="tabledata">0.153*</td>
1038<td class="tabledata"/>
1039</tr>
1040
1041<tr>
1042<td class="tabledata">H16B</td>
1043<td class="tabledata"><span style="font-family:Times">?</span>0.8613</td>
1044<td class="tabledata">0.6089</td>
1045<td class="tabledata">0.3911</td>
1046<td class="tabledata">0.153*</td>
1047<td class="tabledata"/>
1048</tr>
1049
1050<tr>
1051<td class="tabledata">H16C</td>
1052<td class="tabledata"><span style="font-family:Times">?</span>0.9865</td>
1053<td class="tabledata">0.5333</td>
1054<td class="tabledata">0.4133</td>
1055<td class="tabledata">0.153*</td>
1056<td class="tabledata"/>
1057</tr>
1058
1059<tr>
1060<td class="tabledata">C17</td>
1061<td class="tabledata"><span style="font-family:Times">?</span>0.8083 (3)</td>
1062<td class="tabledata">0.4442 (3)</td>
1063<td class="tabledata">0.3958 (2)</td>
1064<td class="tabledata">0.0697 (9)</td>
1065<td class="tabledata"/>
1066</tr>
1067
1068<tr>
1069<td class="tabledata">C18</td>
1070<td class="tabledata"><span style="font-family:Times">?</span>0.7874 (3)</td>
1071<td class="tabledata">0.3444 (3)</td>
1072<td class="tabledata">0.3287 (2)</td>
1073<td class="tabledata">0.0785 (10)</td>
1074<td class="tabledata"/>
1075</tr>
1076
1077<tr>
1078<td class="tabledata">H18A</td>
1079<td class="tabledata"><span style="font-family:Times">?</span>0.8404</td>
1080<td class="tabledata">0.3271</td>
1081<td class="tabledata">0.2698</td>
1082<td class="tabledata">0.094*</td>
1083<td class="tabledata"/>
1084</tr>
1085
1086<tr>
1087<td class="tabledata">C19</td>
1088<td class="tabledata"><span style="font-family:Times">?</span>0.6886 (3)</td>
1089<td class="tabledata">0.2687 (3)</td>
1090<td class="tabledata">0.3468 (2)</td>
1091<td class="tabledata">0.0693 (9)</td>
1092<td class="tabledata"/>
1093</tr>
1094
1095<tr>
1096<td class="tabledata">H19A</td>
1097<td class="tabledata"><span style="font-family:Times">?</span>0.6755</td>
1098<td class="tabledata">0.2015</td>
1099<td class="tabledata">0.3002</td>
1100<td class="tabledata">0.083*</td>
1101<td class="tabledata"/>
1102</tr>
1103
1104<tr>
1105<td class="tabledata">C20</td>
1106<td class="tabledata"><span style="font-family:Times">?</span>0.6098 (3)</td>
1107<td class="tabledata">0.2925 (3)</td>
1108<td class="tabledata">0.4334 (2)</td>
1109<td class="tabledata">0.0553 (7)</td>
1110<td class="tabledata"/>
1111</tr>
1112
1113<tr>
1114<td class="tabledata">C21</td>
1115<td class="tabledata"><span style="font-family:Times">?</span>0.6300 (3)</td>
1116<td class="tabledata">0.3916 (3)</td>
1117<td class="tabledata">0.5016 (2)</td>
1118<td class="tabledata">0.0731 (9)</td>
1119<td class="tabledata"/>
1120</tr>
1121
1122<tr>
1123<td class="tabledata">H21A</td>
1124<td class="tabledata"><span style="font-family:Times">?</span>0.5774</td>
1125<td class="tabledata">0.4087</td>
1126<td class="tabledata">0.5605</td>
1127<td class="tabledata">0.088*</td>
1128<td class="tabledata"/>
1129</tr>
1130
1131<tr>
1132<td class="tabledata">C22</td>
1133<td class="tabledata"><span style="font-family:Times">?</span>0.7291 (4)</td>
1134<td class="tabledata">0.4658 (3)</td>
1135<td class="tabledata">0.4820 (2)</td>
1136<td class="tabledata">0.0789 (10)</td>
1137<td class="tabledata"/>
1138</tr>
1139
1140<tr>
1141<td class="tabledata">H22A</td>
1142<td class="tabledata"><span style="font-family:Times">?</span>0.7428</td>
1143<td class="tabledata">0.5327</td>
1144<td class="tabledata">0.5287</td>
1145<td class="tabledata">0.095*</td>
1146<td class="tabledata"/>
1147</tr>
1148
1149<tr>
1150<td class="tabledata">C23</td>
1151<td class="tabledata"><span style="font-family:Times">?</span>0.4469 (3)</td>
1152<td class="tabledata">0.2038 (3)</td>
1153<td class="tabledata">0.52612 (19)</td>
1154<td class="tabledata">0.0588 (8)</td>
1155<td class="tabledata"/>
1156</tr>
1157
1158<tr>
1159<td class="tabledata">H23A</td>
1160<td class="tabledata"><span style="font-family:Times">?</span>0.4672</td>
1161<td class="tabledata">0.2573</td>
1162<td class="tabledata">0.5786</td>
1163<td class="tabledata">0.071*</td>
1164<td class="tabledata"/>
1165</tr>
1166
1167<tr>
1168<td class="tabledata">C24</td>
1169<td class="tabledata"><span style="font-family:Times">?</span>0.3500 (3)</td>
1170<td class="tabledata">0.1207 (3)</td>
1171<td class="tabledata">0.53644 (19)</td>
1172<td class="tabledata">0.0538 (7)</td>
1173<td class="tabledata"/>
1174</tr>
1175
1176<tr>
1177<td class="tabledata">C25</td>
1178<td class="tabledata"><span style="font-family:Times">?</span>0.2911 (3)</td>
1179<td class="tabledata">0.1204 (3)</td>
1180<td class="tabledata">0.6247 (2)</td>
1181<td class="tabledata">0.0752 (9)</td>
1182<td class="tabledata"/>
1183</tr>
1184
1185<tr>
1186<td class="tabledata">H25A</td>
1187<td class="tabledata"><span style="font-family:Times">?</span>0.3154</td>
1188<td class="tabledata">0.1754</td>
1189<td class="tabledata">0.6751</td>
1190<td class="tabledata">0.090*</td>
1191<td class="tabledata"/>
1192</tr>
1193
1194<tr>
1195<td class="tabledata">C26</td>
1196<td class="tabledata"><span style="font-family:Times">?</span>0.1992 (3)</td>
1197<td class="tabledata">0.0401 (3)</td>
1198<td class="tabledata">0.6363 (2)</td>
1199<td class="tabledata">0.0848 (10)</td>
1200<td class="tabledata"/>
1201</tr>
1202
1203<tr>
1204<td class="tabledata">H26A</td>
1205<td class="tabledata"><span style="font-family:Times">?</span>0.1606</td>
1206<td class="tabledata">0.0404</td>
1207<td class="tabledata">0.6947</td>
1208<td class="tabledata">0.102*</td>
1209<td class="tabledata"/>
1210</tr>
1211
1212<tr>
1213<td class="tabledata">C27</td>
1214<td class="tabledata"><span style="font-family:Times">?</span>0.1621 (3)</td>
1215<td class="tabledata"><span style="font-family:Times">?</span>0.0424 (3)</td>
1216<td class="tabledata">0.5618 (2)</td>
1217<td class="tabledata">0.0712 (9)</td>
1218<td class="tabledata"/>
1219</tr>
1220
1221<tr>
1222<td class="tabledata">H27A</td>
1223<td class="tabledata"><span style="font-family:Times">?</span>0.0974</td>
1224<td class="tabledata"><span style="font-family:Times">?</span>0.0959</td>
1225<td class="tabledata">0.5712</td>
1226<td class="tabledata">0.085*</td>
1227<td class="tabledata"/>
1228</tr>
1229
1230<tr>
1231<td class="tabledata">C28</td>
1232<td class="tabledata"><span style="font-family:Times">?</span>0.2183 (3)</td>
1233<td class="tabledata"><span style="font-family:Times">?</span>0.0470 (3)</td>
1234<td class="tabledata">0.4748 (2)</td>
1235<td class="tabledata">0.0597 (8)</td>
1236<td class="tabledata"/>
1237</tr>
1238
1239<tr>
1240<td class="tabledata">C29</td>
1241<td class="tabledata"><span style="font-family:Times">?</span>0.3157 (3)</td>
1242<td class="tabledata">0.0361 (2)</td>
1243<td class="tabledata">0.45939 (19)</td>
1244<td class="tabledata">0.0517 (7)</td>
1245<td class="tabledata"/>
1246</tr>
1247
1248<tr>
1249<td class="tabledata">C30</td>
1250<td class="tabledata"><span style="font-family:Times">?</span>0.1088 (4)</td>
1251<td class="tabledata"><span style="font-family:Times">?</span>0.2196 (3)</td>
1252<td class="tabledata">0.4021 (3)</td>
1253<td class="tabledata">0.0940 (11)</td>
1254<td class="tabledata"/>
1255</tr>
1256
1257<tr>
1258<td class="tabledata">H30A</td>
1259<td class="tabledata"><span style="font-family:Times">?</span>0.0982</td>
1260<td class="tabledata"><span style="font-family:Times">?</span>0.2661</td>
1261<td class="tabledata">0.3421</td>
1262<td class="tabledata">0.141*</td>
1263<td class="tabledata"/>
1264</tr>
1265
1266<tr>
1267<td class="tabledata">H30B</td>
1268<td class="tabledata"><span style="font-family:Times">?</span>0.1583</td>
1269<td class="tabledata"><span style="font-family:Times">?</span>0.2708</td>
1270<td class="tabledata">0.4284</td>
1271<td class="tabledata">0.141*</td>
1272<td class="tabledata"/>
1273</tr>
1274
1275<tr>
1276<td class="tabledata">H30C</td>
1277<td class="tabledata"><span style="font-family:Times">?</span>0.0142</td>
1278<td class="tabledata"><span style="font-family:Times">?</span>0.1865</td>
1279<td class="tabledata">0.4394</td>
1280<td class="tabledata">0.141*</td>
1281<td class="tabledata"/>
1282</tr>
1283
1284<tr>
1285<td class="tabledata">C31</td>
1286<td class="tabledata"><span style="font-family:Times">?</span>0.4834 (4)</td>
1287<td class="tabledata"><span style="font-family:Times">?</span>0.3275 (3)</td>
1288<td class="tabledata">0.2352 (2)</td>
1289<td class="tabledata">0.0683 (8)</td>
1290<td class="tabledata"/>
1291</tr>
1292
1293<tr>
1294<td class="tabledata">C32</td>
1295<td class="tabledata"><span style="font-family:Times">?</span>0.0746 (3)</td>
1296<td class="tabledata"><span style="font-family:Times">?</span>0.0081 (3)</td>
1297<td class="tabledata">0.1911 (2)</td>
1298<td class="tabledata">0.0637 (8)</td>
1299<td class="tabledata"/>
1300</tr>
1301</table>
1302</div>
1303
1304<!-- endtablewrapcoordsdiv -->
1305<div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
1306displacement parameters (�<sup>2</sup>)</span>
1307<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
1308<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1309<tr>
1310<td class="tabledata"/>
1311<td class="tabledata"><i>U</i><sup>11</sup></td>
1312<td class="tabledata"><i>U</i><sup>22</sup></td>
1313<td class="tabledata"><i>U</i><sup>33</sup></td>
1314<td class="tabledata"><i>U</i><sup>12</sup></td>
1315<td class="tabledata"><i>U</i><sup>13</sup></td>
1316<td class="tabledata"><i>U</i><sup>23</sup></td>
1317</tr>
1318
1319<tr>
1320<td class="tabledata">Zn1</td>
1321<td class="tabledata">0.0619 (2)</td>
1322<td class="tabledata">0.0679 (3)</td>
1323<td class="tabledata">0.0583 (2)</td>
1324<td class="tabledata">0.01883 (18)</td>
1325<td class="tabledata">0.00923 (17)</td>
1326<td class="tabledata">0.02127 (19)</td>
1327</tr>
1328
1329<tr>
1330<td class="tabledata">S1</td>
1331<td class="tabledata">0.1446 (10)</td>
1332<td class="tabledata">0.0636 (6)</td>
1333<td class="tabledata">0.1012 (8)</td>
1334<td class="tabledata">0.0019 (6)</td>
1335<td class="tabledata">0.0117 (7)</td>
1336<td class="tabledata">0.0221 (6)</td>
1337</tr>
1338
1339<tr>
1340<td class="tabledata">O1</td>
1341<td class="tabledata">0.1016 (17)</td>
1342<td class="tabledata">0.0752 (16)</td>
1343<td class="tabledata">0.0740 (15)</td>
1344<td class="tabledata"><span style="font-family:Times">?</span>0.0010 (14)</td>
1345<td class="tabledata"><span style="font-family:Times">?</span>0.0175 (13)</td>
1346<td class="tabledata">0.0231 (13)</td>
1347</tr>
1348
1349<tr>
1350<td class="tabledata">N1</td>
1351<td class="tabledata">0.091 (2)</td>
1352<td class="tabledata">0.068 (2)</td>
1353<td class="tabledata">0.094 (2)</td>
1354<td class="tabledata">0.0205 (17)</td>
1355<td class="tabledata">0.0160 (17)</td>
1356<td class="tabledata">0.0277 (17)</td>
1357</tr>
1358
1359<tr>
1360<td class="tabledata">C1</td>
1361<td class="tabledata">0.181 (4)</td>
1362<td class="tabledata">0.076 (3)</td>
1363<td class="tabledata">0.079 (3)</td>
1364<td class="tabledata"><span style="font-family:Times">?</span>0.021 (3)</td>
1365<td class="tabledata">0.019 (3)</td>
1366<td class="tabledata">0.013 (2)</td>
1367</tr>
1368
1369<tr>
1370<td class="tabledata">S2</td>
1371<td class="tabledata">0.0689 (5)</td>
1372<td class="tabledata">0.1181 (8)</td>
1373<td class="tabledata">0.0777 (6)</td>
1374<td class="tabledata">0.0175 (5)</td>
1375<td class="tabledata">0.0134 (4)</td>
1376<td class="tabledata">0.0466 (6)</td>
1377</tr>
1378
1379<tr>
1380<td class="tabledata">O2</td>
1381<td class="tabledata">0.0714 (13)</td>
1382<td class="tabledata">0.0656 (13)</td>
1383<td class="tabledata">0.0665 (13)</td>
1384<td class="tabledata">0.0135 (11)</td>
1385<td class="tabledata"><span style="font-family:Times">?</span>0.0055 (10)</td>
1386<td class="tabledata">0.0249 (11)</td>
1387</tr>
1388
1389<tr>
1390<td class="tabledata">N2</td>
1391<td class="tabledata">0.0642 (19)</td>
1392<td class="tabledata">0.113 (2)</td>
1393<td class="tabledata">0.080 (2)</td>
1394<td class="tabledata">0.0202 (17)</td>
1395<td class="tabledata">0.0182 (16)</td>
1396<td class="tabledata">0.0419 (18)</td>
1397</tr>
1398
1399<tr>
1400<td class="tabledata">C2</td>
1401<td class="tabledata">0.120 (3)</td>
1402<td class="tabledata">0.080 (3)</td>
1403<td class="tabledata">0.055 (2)</td>
1404<td class="tabledata">0.003 (3)</td>
1405<td class="tabledata">0.016 (2)</td>
1406<td class="tabledata">0.022 (2)</td>
1407</tr>
1408
1409<tr>
1410<td class="tabledata">N3</td>
1411<td class="tabledata">0.0606 (15)</td>
1412<td class="tabledata">0.0660 (18)</td>

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