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  33<h1 class="suptitle">supplementary materials</h1>
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  41
  42<div class="bibline">
  43<p><i>Acta Cryst.</i> (2008). E<b>64</b>,
  44m129-m130����[ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536807065208">doi:10.1107/S1600536807065208</a>
  45]</p>
  46</div>
  47
  48<h3>(<img alt="[mu]" border="0" src="/logos/entities/mu_rmgif.gif"/>-4-Bromo-2-{1-[2-(dimethylamino)ethylimino]ethyl}phenolato)bis[ethylzinc(II)]</h3>
  49
  50<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Hung,%20W.-C.">
  51W.-C. Hung</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Lai,%20S.-L.">
  52S.-L. Lai</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Lin,%20C.-C.">
  53C.-C. Lin</a></h3>
  54
  55<div class="abstract"><a id="abstract" name="abstract"/> 
  56
  57<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  58</div>
  59
  60<!-- endheading2div -->
  61<p>The title complex, [Zn<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>2</sub></span>H<span class="inf"><sub>5</sub></span>)<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>12</sub></span>H<span class="inf"><sub>16</sub></span>BrN<span class="inf"><sub>2</sub></span>O)<span class="inf"><sub>2</sub></span>], is dimeric, bridged through the O
  62atoms of the phenolate anions. The molecule lies on a
  63crystallographic twofold rotation axis. Each Zn atom is
  64pentacoordinated by two N atoms and two bridging O atoms of the
  65tridentate salicylideneiminate ligands and one C atom from an ethyl
  66group, forming a distorted square-pyramidal environment.</p>
  67</div>
  68
  69<!-- endabstractdiv -->
  70<div class="contentslist">
  71<ul>
  72<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
  73
  74<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
  75
  76<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
  77
  78<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
  79
  80<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
  81
  82<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
  83
  84<li><a title="(I)" href="#chemicalname1">(�-4-Bromo-2-{1-[2-(dimethylamino)ethylimino]ethyl}phenolato)bis[ethylzinc(II)]</a>
  85
  86
  87<ul>
  88<li><a title="Crystal data" href="#crystaldata1">Crystal
  89data</a></li>
  90
  91<li><a title="Data collection" href="#datacollection1">Data
  92collection</a></li>
  93
  94<li><a title="Refinement data" href="#refinementdata1">Refinement
  95data</a></li>
  96
  97<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
  98
  99<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
 100coordinates</a></li>
 101
 102<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 103
 104<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 105
 106<li class="ligeomshort"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 107</ul>
 108</li>
 109
 110<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 111
 112<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 113</ul>
 114</div>
 115
 116<!-- endcontentslistdiv -->
 117<div class="comment"><a id="comment" name="comment"/> 
 118
 119<div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 120</div>
 121
 122<!-- endheading2div -->
 123<p>Poly(<span style="font-family:Times">?</span>-caprolactone)
 124(PCL) and poly(lactide) (PLA) and their copolymers have been
 125attracting considerable attention due to their potential
 126applications in many fields (Gref <i>et al.</i>,1994; Jeong <i>et
 127al.</i>, 1997). The major polymerization method employed to
 128synthesize these polymers is the ring-opening polymerization (ROP)
 129of lactones/lactides. Many zinc complexes with various ligands have
 130been reported to be effective initiators/catalyst for ROP of
 131lactones/lactides (Chamberlain <i>et al.</i>, 2001; Williams <i>et
 132al.</i>, 2003; Dechy-Cabaret <i>et al.</i> 2004; Chen, <i>et
 133al.</i>, 2005, Wu, <i>et al.</i>, 2005; Wu <i>et al.</i>, 2006).
 134Tripodal tridentate ligand supported zinc complexes have been
 135synthesized and used for the polymerization of lactides and the
 136polymerizations are living with relatively low polydispersities
 137(Chisholm <i>et al.</i>, 2000). Recently, we have synthesized a
 138series of Schiff base zinc complexes which have shown high activity
 139in the ROP of lactide (Chen <i>et al.</i>, 2006). We report herein
 140the synthesis and crystal structure of a NNO-tridentate Schifff
 141base zinc complex (I), a potential catalyst for lactide
 142polymerization.</p>
 143
 144<p>The solid structure of (I) reveals a dimeric Zn(II) complex
 145(Fig. 1.) containing a Zn<sub>2</sub>O<sub>2</sub> core bridging
 146through the oxygen atoms of the phenolate. The geometry around Zn
 147atom is pentacoordinated with a distorted square pyramid geometry
 148in which two nitrogen atoms and two oxygen atoms are almost
 149coplanar occupied the basal positions. The ethyl group is sitting
 150on the axial position. The zinc atom is <i>ca</i> 0.888 �
 151above the O1/O1A/N1/N2 mean plane. The distances between the Zn
 152atom and O1, O1A, N1, N2, and C13 are 2.142�(3),
 1532.060�(3), 2.180�(4), 2.236�(4), 2.022�(4)
 154�, respectively, which are all within a normal range for
 155Schiff base Zn(II) complexes (Chen <i>et al.</i>, 2006).</p>
 156</div>
 157
 158<!-- endcommentdiv -->
 159<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
 160
 161<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 162</div>
 163
 164<!-- endheading2div -->
 165<p>For related literature, see: Chamberlain <i>et al.</i> (2001);
 166Chen <i>et al.</i> (2005, 2006); Chisholm <i>et al.</i> (2000);
 167Dechy-Cabaret <i>et al.</i> (2004); Gref <i>et al.</i> (1994);
 168Jeong <i>et al.</i> (1997); Williams <i>et al.</i> (2003); Wu <i>et
 169al.</i> (2005, 2006).</p>
 170</div>
 171
 172<!-- endrelatedliteraturediv -->
 173<div class="experimental"><a id="experimental" name="experimental"/> 
 174
 175<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 176</div>
 177
 178<!-- endheading2div -->
 179<p>The ligand,
 1804-bromo-2-[1-(2-dimethylamino-ethylimino)ethyl]phenol was prepared
 181by the reaction of 2-dimethylaminoethylamine (1.39 g, 22 mmol) with
 1825-bromo-2-hydroxyacetophenone (4.30 g, 20 mmol) in ethanol (30 ml)
 183at room temperature for 24 h. Volatile materials were removed under
 184vacuum and the resulting material was dissolved in hot hexane (30
 185ml). The solution was then cooled at 250 K for 24 h giving yellow
 186powder.</p>
 187
 188<p>The title complex was synthesized by the following procedures.
 189To an ice cold solution (273 K) of
 1904-bromo-2-[1-(2-dimethylamino-ethylimino)ethyl]phenol (0.57 g, 2.0
 191mmol) in 40 ml hexane was slowly added a diethyl zinc (2.2 ml, 1
 192<i>M</i> in hexane, 2.2 mmol) solution. The mixture was stirred at
 193room temoerature for 3 h during which the formation of yellow
 194precipitate was observed. The resulting solid was collected by
 195filtration and then dried under vacuum to give yellow powder.
 196Yellow crystals was obtained from the recrystallization of a mixed
 197dichloromethane/hexane solution.</p>
 198</div>
 199
 200<!-- endexperimentaldiv -->
 201<div class="refinement"><a id="refinement" name="refinement"/> 
 202
 203<div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 204</div>
 205
 206<!-- endheading2div -->
 207<p>All non-H atoms were initially located in a difference Fourier
 208map. The methyl H atoms were then constrained to an ideal geometry
 209with C-H distances of 0.96 � and <i>U</i><sub>iso</sub>(H) =
 2101.5<i>U</i><sub>eq</sub>(C), but each group was allowed to rotate
 211freely about its C-C bond. All other H atoms were placed in
 212geometrically idealized positions and constrained to ride on their
 213parent atoms with C-H distances in the range 0.95-1.00 � and
 214<i>U</i><sub>iso</sub>(H) =1.2<i>U</i><sub>eq</sub>(C).</p>
 215</div>
 216
 217<!-- endrefinementdiv -->
 218<div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
 219
 220<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 221</div>
 222
 223<!-- endheading2div -->
 224<p>Data collection: <i>SMART</i> (Bruker, 1999); cell refinement:
 225<i>SAINT</i> (Bruker, 1999); data reduction: <i>SAINT</i> (Bruker,
 2261999); program(s) used to solve structure: <i>SHELXS97</i>
 227(Sheldrick, 1997); program(s) used to refine structure:
 228<i>SHELXL97</i> (Sheldrick, 1997); molecular graphics:
 229<i>SHELXTL</i> (Bruker, 1999); software used to prepare material
 230for publication: <i>SHELXTL</i> (Bruker, 1999).</p>
 231</div>
 232
 233<!-- endcomputingdetailsdiv -->
 234<div class="schemes"><a href="./at2521scheme1.gif"/></div>
 235
 236<!-- endschemesdiv -->
 237<div class="figures"><a id="figures" name="figures"/> 
 238
 239<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 240</div>
 241
 242<!-- endheading2div -->
 243<table style="table-layout:fixed" width="100%" class="nodecs">
 244<colgroup span="2">
 245<col width="110"/>
 246<col/></colgroup>
 247
 248<tr>
 249<td class="nodecs" align="center" width="110"><a href="./at2521fig1.html"><img width="100" src="./at2521fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
 250<td class="nodecs" valign="middle">Fig. 1. A view of the molecular
 251structure of (I) with displacement ellipsoids shown at the 20%
 252probability level. </td>
 253</tr>
 254</table>
 255</div>
 256
 257<!-- endfiguresdiv -->
 258<div class="datablock1">
 259<div class="heading2"><a id="chemicalname1" name="chemicalname1"/>(�-4-Bromo-2-{1-[2-(dimethylamino)ethylimino]ethyl}phenolato)bis[ethylzinc(II)]
 260<span class="toplink"><a class="buttons" href="#top">top</a></span>
 261<!-- endtoplinkspan -->
 262</div>
 263
 264<!-- endheading2div -->
 265<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 266<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 267<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 268<colgroup span="2">
 269<col width="50%"/>
 270<col width="50%"/></colgroup>
 271
 272<tr>
 273<td width="50%" class="tabledata">
 274[Zn<sub>2</sub>(C<sub>2</sub>H<sub>5</sub>)<sub>2</sub>(C<sub>12</sub>H<sub>
 27516</sub>BrN<sub>2</sub>O)<sub>2</sub>]</td>
 276<td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
 2771536</td>
 278</tr>
 279
 280<tr>
 281<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 282757.22</td>
 283<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.550 Mg
 284m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 285</tr>
 286
 287<tr>
 288<td width="50%" class="tabledata">Orthorhombic,
 289<i>P</i><i>b</i><i>c</i><i>n</i></td>
 290<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
 291<span style="font-family:Times">?</span> = 0.71073 �</td>
 292</tr>
 293
 294<tr>
 295<td width="50%" class="tabledata">Hall symbol: -P 2n 2ab</td>
 296<td width="50%" class="tabledata">Cell parameters from 3732
 297reflections</td>
 298</tr>
 299
 300<tr>
 301<td width="50%" class="tabledata"><i>a</i> = 21.656 (6) �</td>
 302<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2.8-24.0�</td>
 303</tr>
 304
 305<tr>
 306<td width="50%" class="tabledata"><i>b</i> = 7.839 (2) �</td>
 307<td width="50%" class="tabledata">� = 3.97 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 308</tr>
 309
 310<tr>
 311<td width="50%" class="tabledata"><i>c</i> = 19.114 (5) �</td>
 312<td width="50%" class="tabledata"><i>T</i> = 293 (2) K</td>
 313</tr>
 314
 315<tr>
 316<td width="50%" class="tabledata"><i>V</i> = 3244.9 (14)
 317<sup>3</sup></td>
 318<td width="50%" class="tabledata">Parallelpiped, yellow</td>
 319</tr>
 320
 321<tr>
 322<td width="50%" class="tabledata"><i>Z</i> = 4</td>
 323<td width="50%" class="tabledata">0.17 � 0.16 � 0.15
 324mm</td>
 325</tr>
 326</table>
 327
 328<!-- endtabledatatable -->
 329</div>
 330
 331<!-- endtablewrapcrystaldatalongdiv -->
 332<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 333collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 334<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 335<colgroup span="2">
 336<col width="50%"/>
 337<col width="50%"/></colgroup>
 338
 339<tr>
 340<td width="50%" class="tabledata">Bruker SMART 1K CCD<br/>
 341diffractometer</td>
 342<td width="50%" class="tabledata">1957 reflections with <i>I</i>
 343&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 344</tr>
 345
 346<tr>
 347<td width="50%" class="tabledata">Radiation source: fine-focus
 348sealed tube</td>
 349<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 3500.086</td>
 351</tr>
 352
 353<tr>
 354<td width="50%" class="tabledata">Monochromator: graphite</td>
 355<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
 35626.1�</td>
 357</tr>
 358
 359<tr>
 360<td width="50%" class="tabledata"><i>T</i> = 298(2) K</td>
 361<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
 3621.9�</td>
 363</tr>
 364
 365<tr>
 366<td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
 367<td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>26?25</td>
 368</tr>
 369
 370<tr>
 371<td width="50%" class="tabledata">Absorption correction: none</td>
 372<td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>9?9</td>
 373</tr>
 374
 375<tr>
 376<td width="50%" class="tabledata">17313 measured reflections</td>
 377<td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>13?23</td>
 378</tr>
 379
 380<tr>
 381<td width="50%" class="tabledata">3207 independent reflections</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&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 4130.040</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>) =
 4200.107</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>) + (0.052<i>P</i>)<sup>2</sup>]<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> = 1.00</td>
 429<td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.002</td>
 430</tr>
 431
 432<tr>
 433<td width="50%" class="tabledata">3207 reflections</td>
 434<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.68 e
 435<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 436</tr>
 437
 438<tr>
 439<td width="50%" class="tabledata">172 parameters</td>
 440<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.39 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 441</tr>
 442
 443<tr>
 444<td width="50%" class="tabledata">Primary atom site location:
 445structure-invariant direct methods</td>
 446<td width="50%" class="tabledata">Extinction correction: none</td>
 447</tr>
 448</table>
 449
 450<!-- endtabledatatable -->
 451</div>
 452
 453<!-- endtablewraprefinementdatalongdiv -->
 454<div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 455<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 456<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 457<colgroup span="2">
 458<col width="50%"/>
 459<col width="50%"/></colgroup>
 460
 461<tr>
 462<td width="50%" class="tabledata">
 463[Zn<sub>2</sub>(C<sub>2</sub>H<sub>5</sub>)<sub>2</sub>(C<sub>12</sub>H<sub>
 46416</sub>BrN<sub>2</sub>O)<sub>2</sub>]</td>
 465<td width="50%" class="tabledata"><i>V</i> = 3244.9 (14)
 466<sup>3</sup></td>
 467</tr>
 468
 469<tr>
 470<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 471757.22</td>
 472<td width="50%" class="tabledata"><i>Z</i> = 4</td>
 473</tr>
 474
 475<tr>
 476<td width="50%" class="tabledata">Orthorhombic,
 477<i>P</i><i>b</i><i>c</i><i>n</i></td>
 478<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
 479</tr>
 480
 481<tr>
 482<td width="50%" class="tabledata"><i>a</i> = 21.656 (6) �</td>
 483<td width="50%" class="tabledata">� = 3.97 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 484</tr>
 485
 486<tr>
 487<td width="50%" class="tabledata"><i>b</i> = 7.839 (2) �</td>
 488<td width="50%" class="tabledata"><i>T</i> = 293 (2) K</td>
 489</tr>
 490
 491<tr>
 492<td width="50%" class="tabledata"><i>c</i> = 19.114 (5) �</td>
 493<td width="50%" class="tabledata">0.17 � 0.16 � 0.15
 494mm</td>
 495</tr>
 496</table>
 497
 498<!-- endtabledatatable -->
 499</div>
 500
 501<!-- endtablewrapcrystaldatashortdiv -->
 502<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 503collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 504<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 505<colgroup span="2">
 506<col width="50%"/>
 507<col width="50%"/></colgroup>
 508
 509<tr>
 510<td width="50%" class="tabledata">Bruker SMART 1K CCD<br/>
 511diffractometer</td>
 512<td width="50%" class="tabledata">3207 independent reflections</td>
 513</tr>
 514
 515<tr>
 516<td width="50%" class="tabledata">Absorption correction: none</td>
 517<td width="50%" class="tabledata">1957 reflections with <i>I</i>
 518&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 519</tr>
 520
 521<tr>
 522<td width="50%" class="tabledata">17313 measured reflections</td>
 523<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 5240.086</td>
 525</tr>
 526</table>
 527
 528<!-- endtabledatatable -->
 529</div>
 530
 531<!-- endtablewrapdatacollectionshortdiv -->
 532<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 533<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 534<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 535<colgroup span="2">
 536<col width="50%"/>
 537<col width="50%"/></colgroup>
 538
 539<tr>
 540<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 541&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 5420.040</td>
 543<td width="50%" class="tabledata">172 parameters</td>
 544</tr>
 545
 546<tr>
 547<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 5480.107</td>
 549<td width="50%" class="tabledata">H-atom parameters
 550constrained</td>
 551</tr>
 552
 553<tr>
 554<td width="50%" class="tabledata"><i>S</i> = 1.00</td>
 555<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.68 e
 556<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 557</tr>
 558
 559<tr>
 560<td width="50%" class="tabledata">3207 reflections</td>
 561<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.39 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 562</tr>
 563</table>
 564
 565<!-- endtabledatatable -->
 566</div>
 567
 568<!-- endtablewraprefinementdatashortdiv -->
 569<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
 570details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 571<table style="table-layout:fixed" width="100%" class="tabledata">
 572<tr>
 573<td class="tabledata">
 574<p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
 575dihedral angle between two l.s. planes) are estimated using the
 576full covariance matrix. The cell e.s.d.'s are taken into
 577account individually in the estimation of e.s.d.'s in
 578distances, angles and torsion angles; correlations between
 579e.s.d.'s in cell parameters are only used when they are defined
 580by crystal symmetry. An approximate (isotropic) treatment of cell
 581e.s.d.'s is used for estimating e.s.d.'s involving l.s.
 582planes.</p>
 583</td>
 584</tr>
 585
 586<tr>
 587<td class="tabledata">
 588<p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
 589ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
 590goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
 591conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
 592<i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
 593threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
 594used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
 595not relevant to the choice of reflections for refinement.
 596<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
 597about twice as large as those based on <i>F</i>, and <i>R</i>-
 598factors based on ALL data will be even larger.</p>
 599</td>
 600</tr>
 601</table>
 602</div>
 603
 604<!-- endspecialdetailsdiv -->
 605<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
 606equivalent isotropic displacement parameters
 607(�<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
 608<!-- endtoplinkspan -->
 609<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 610<tr>
 611<td class="tabledata"/>
 612<td class="tabledata"><i>x</i></td>
 613<td class="tabledata"><i>y</i></td>
 614<td class="tabledata"><i>z</i></td>
 615<td class="tabledata">
 616<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
 617<td class="tabledata"/>
 618</tr>
 619
 620<tr>
 621<td class="tabledata">Zn</td>
 622<td class="tabledata">0.93264 (2)</td>
 623<td class="tabledata">0.18811 (6)</td>
 624<td class="tabledata">0.70779 (3)</td>
 625<td class="tabledata">0.04040 (17)</td>
 626<td class="tabledata"/>
 627</tr>
 628
 629<tr>
 630<td class="tabledata">Br</td>
 631<td class="tabledata">0.79595 (3)</td>
 632<td class="tabledata">0.47079 (8)</td>
 633<td class="tabledata">1.01986 (3)</td>
 634<td class="tabledata">0.0781 (2)</td>
 635<td class="tabledata"/>
 636</tr>
 637
 638<tr>
 639<td class="tabledata">O1</td>
 640<td class="tabledata">0.97357 (12)</td>
 641<td class="tabledata">0.1816 (4)</td>
 642<td class="tabledata">0.80980 (15)</td>
 643<td class="tabledata">0.0476 (8)</td>
 644<td class="tabledata"/>
 645</tr>
 646
 647<tr>
 648<td class="tabledata">N1</td>
 649<td class="tabledata">0.87340 (16)</td>
 650<td class="tabledata">0.0062 (4)</td>
 651<td class="tabledata">0.7620 (2)</td>
 652<td class="tabledata">0.0462 (9)</td>
 653<td class="tabledata"/>
 654</tr>
 655
 656<tr>
 657<td class="tabledata">N2</td>
 658<td class="tabledata">0.92031 (17)</td>
 659<td class="tabledata"><span style="font-family:Times">?</span>0.0132 (5)</td>
 660<td class="tabledata">0.6261 (2)</td>
 661<td class="tabledata">0.0569 (10)</td>
 662<td class="tabledata"/>
 663</tr>
 664
 665<tr>
 666<td class="tabledata">C1</td>
 667<td class="tabledata">0.93610 (19)</td>
 668<td class="tabledata">0.2386 (6)</td>
 669<td class="tabledata">0.8581 (2)</td>
 670<td class="tabledata">0.0424 (10)</td>
 671<td class="tabledata"/>
 672</tr>
 673
 674<tr>
 675<td class="tabledata">C2</td>
 676<td class="tabledata">0.87745 (18)</td>
 677<td class="tabledata">0.1621 (5)</td>
 678<td class="tabledata">0.8681 (2)</td>
 679<td class="tabledata">0.0395 (10)</td>
 680<td class="tabledata"/>
 681</tr>
 682
 683<tr>
 684<td class="tabledata">C3</td>
 685<td class="tabledata">0.8368 (2)</td>
 686<td class="tabledata">0.2322 (6)</td>
 687<td class="tabledata">0.9182 (2)</td>
 688<td class="tabledata">0.0461 (11)</td>
 689<td class="tabledata"/>
 690</tr>
 691
 692<tr>
 693<td class="tabledata">H3A</td>
 694<td class="tabledata">0.7984</td>
 695<td class="tabledata">0.1821</td>
 696<td class="tabledata">0.9254</td>
 697<td class="tabledata">0.055*</td>
 698<td class="tabledata"/>
 699</tr>
 700
 701<tr>
 702<td class="tabledata">C4</td>
 703<td class="tabledata">0.8534 (2)</td>
 704<td class="tabledata">0.3742 (6)</td>
 705<td class="tabledata">0.9567 (2)</td>
 706<td class="tabledata">0.0536 (12)</td>
 707<td class="tabledata"/>
 708</tr>
 709
 710<tr>
 711<td class="tabledata">C5</td>
 712<td class="tabledata">0.9115 (2)</td>
 713<td class="tabledata">0.4456 (6)</td>
 714<td class="tabledata">0.9490 (3)</td>
 715<td class="tabledata">0.0613 (14)</td>
 716<td class="tabledata"/>
 717</tr>
 718
 719<tr>
 720<td class="tabledata">H5A</td>
 721<td class="tabledata">0.9231</td>
 722<td class="tabledata">0.5387</td>
 723<td class="tabledata">0.9761</td>
 724<td class="tabledata">0.074*</td>
 725<td class="tabledata"/>
 726</tr>
 727
 728<tr>
 729<td class="tabledata">C6</td>
 730<td class="tabledata">0.9519 (2)</td>
 731<td class="tabledata">0.3770 (6)</td>
 732<td class="tabledata">0.9005 (3)</td>
 733<td class="tabledata">0.0566 (13)</td>
 734<td class="tabledata"/>
 735</tr>
 736
 737<tr>
 738<td class="tabledata">H6A</td>
 739<td class="tabledata">0.9911</td>
 740<td class="tabledata">0.4247</td>
 741<td class="tabledata">0.8961</td>
 742<td class="tabledata">0.068*</td>
 743<td class="tabledata"/>
 744</tr>
 745
 746<tr>
 747<td class="tabledata">C7</td>
 748<td class="tabledata">0.85761 (18)</td>
 749<td class="tabledata">0.0141 (5)</td>
 750<td class="tabledata">0.8261 (3)</td>
 751<td class="tabledata">0.0428 (10)</td>
 752<td class="tabledata"/>
 753</tr>
 754
 755<tr>
 756<td class="tabledata">C8</td>
 757<td class="tabledata">0.8185 (3)</td>
 758<td class="tabledata"><span style="font-family:Times">?</span>0.1206 (7)</td>
 759<td class="tabledata">0.8618 (3)</td>
 760<td class="tabledata">0.0779 (17)</td>
 761<td class="tabledata"/>
 762</tr>
 763
 764<tr>
 765<td class="tabledata">H8A</td>
 766<td class="tabledata">0.8087</td>
 767<td class="tabledata"><span style="font-family:Times">?</span>0.2092</td>
 768<td class="tabledata">0.8289</td>
 769<td class="tabledata">0.117*</td>
 770<td class="tabledata"/>
 771</tr>
 772
 773<tr>
 774<td class="tabledata">H8B</td>
 775<td class="tabledata">0.7810</td>
 776<td class="tabledata"><span style="font-family:Times">?</span>0.0697</td>
 777<td class="tabledata">0.8786</td>
 778<td class="tabledata">0.117*</td>
 779<td class="tabledata"/>
 780</tr>
 781
 782<tr>
 783<td class="tabledata">H8C</td>
 784<td class="tabledata">0.8410</td>
 785<td class="tabledata"><span style="font-family:Times">?</span>0.1683</td>
 786<td class="tabledata">0.9003</td>
 787<td class="tabledata">0.117*</td>
 788<td class="tabledata"/>
 789</tr>
 790
 791<tr>
 792<td class="tabledata">C9</td>
 793<td class="tabledata">0.8539 (2)</td>
 794<td class="tabledata"><span style="font-family:Times">?</span>0.1357 (6)</td>
 795<td class="tabledata">0.7177 (3)</td>
 796<td class="tabledata">0.0655 (15)</td>
 797<td class="tabledata"/>
 798</tr>
 799
 800<tr>
 801<td class="tabledata">H9A</td>
 802<td class="tabledata">0.8114</td>
 803<td class="tabledata"><span style="font-family:Times">?</span>0.1653</td>
 804<td class="tabledata">0.7279</td>
 805<td class="tabledata">0.079*</td>
 806<td class="tabledata"/>
 807</tr>
 808
 809<tr>
 810<td class="tabledata">H9B</td>
 811<td class="tabledata">0.8795</td>
 812<td class="tabledata"><span style="font-family:Times">?</span>0.2348</td>
 813<td class="tabledata">0.7269</td>
 814<td class="tabledata">0.079*</td>
 815<td class="tabledata"/>
 816</tr>
 817
 818<tr>
 819<td class="tabledata">C10</td>
 820<td class="tabledata">0.8600 (2)</td>
 821<td class="tabledata"><span style="font-family:Times">?</span>0.0839 (7)</td>
 822<td class="tabledata">0.6419 (3)</td>
 823<td class="tabledata">0.0780 (18)</td>
 824<td class="tabledata"/>
 825</tr>
 826
 827<tr>
 828<td class="tabledata">H10A</td>
 829<td class="tabledata">0.8529</td>
 830<td class="tabledata"><span style="font-family:Times">?</span>0.1827</td>
 831<td class="tabledata">0.6125</td>
 832<td class="tabledata">0.094*</td>
 833<td class="tabledata"/>
 834</tr>
 835
 836<tr>
 837<td class="tabledata">H10B</td>
 838<td class="tabledata">0.8286</td>
 839<td class="tabledata">0.0002</td>
 840<td class="tabledata">0.6310</td>
 841<td class="tabledata">0.094*</td>
 842<td class="tabledata"/>
 843</tr>
 844
 845<tr>
 846<td class="tabledata">C11</td>
 847<td class="tabledata">0.9207 (3)</td>
 848<td class="tabledata">0.0648 (9)</td>
 849<td class="tabledata">0.5561 (3)</td>
 850<td class="tabledata">0.104 (2)</td>
 851<td class="tabledata"/>
 852</tr>
 853
 854<tr>
 855<td class="tabledata">H11A</td>
 856<td class="tabledata">0.9154</td>
 857<td class="tabledata"><span style="font-family:Times">?</span>0.0223</td>
 858<td class="tabledata">0.5213</td>
 859<td class="tabledata">0.156*</td>
 860<td class="tabledata"/>
 861</tr>
 862
 863<tr>
 864<td class="tabledata">H11B</td>
 865<td class="tabledata">0.9593</td>
 866<td class="tabledata">0.1219</td>
 867<td class="tabledata">0.5486</td>
 868<td class="tabledata">0.156*</td>
 869<td class="tabledata"/>
 870</tr>
 871
 872<tr>
 873<td class="tabledata">H11C</td>
 874<td class="tabledata">0.8875</td>
 875<td class="tabledata">0.1457</td>
 876<td class="tabledata">0.5526</td>
 877<td class="tabledata">0.156*</td>
 878<td class="tabledata"/>
 879</tr>
 880
 881<tr>
 882<td class="tabledata">C12</td>
 883<td class="tabledata">0.9678 (3)</td>
 884<td class="tabledata"><span style="font-family:Times">?</span>0.1460 (7)</td>
 885<td class="tabledata">0.6266 (4)</td>
 886<td class="tabledata">0.092 (2)</td>
 887<td class="tabledata"/>
 888</tr>
 889
 890<tr>
 891<td class="tabledata">H12A</td>
 892<td class="tabledata">0.9593</td>
 893<td class="tabledata"><span style="font-family:Times">?</span>0.2274</td>
 894<td class="tabledata">0.5903</td>
 895<td class="tabledata">0.138*</td>
 896<td class="tabledata"/>
 897</tr>
 898
 899<tr>
 900<td class="tabledata">H12B</td>
 901<td class="tabledata">0.9677</td>
 902<td class="tabledata"><span style="font-family:Times">?</span>0.2026</td>
 903<td class="tabledata">0.6711</td>
 904<td class="tabledata">0.138*</td>
 905<td class="tabledata"/>
 906</tr>
 907
 908<tr>
 909<td class="tabledata">H12C</td>
 910<td class="tabledata">1.0075</td>
 911<td class="tabledata"><span style="font-family:Times">?</span>0.0952</td>
 912<td class="tabledata">0.6186</td>
 913<td class="tabledata">0.138*</td>
 914<td class="tabledata"/>
 915</tr>
 916
 917<tr>
 918<td class="tabledata">C13</td>
 919<td class="tabledata">0.88570 (19)</td>
 920<td class="tabledata">0.4061 (5)</td>
 921<td class="tabledata">0.6884 (2)</td>
 922<td class="tabledata">0.0469 (11)</td>
 923<td class="tabledata"/>
 924</tr>
 925
 926<tr>
 927<td class="tabledata">H13A</td>
 928<td class="tabledata">0.9059</td>
 929<td class="tabledata">0.4986</td>
 930<td class="tabledata">0.7132</td>
 931<td class="tabledata">0.056*</td>
 932<td class="tabledata"/>
 933</tr>
 934
 935<tr>
 936<td class="tabledata">H13B</td>
 937<td class="tabledata">0.8885</td>
 938<td class="tabledata">0.4307</td>
 939<td class="tabledata">0.6388</td>
 940<td class="tabledata">0.056*</td>
 941<td class="tabledata"/>
 942</tr>
 943
 944<tr>
 945<td class="tabledata">C14</td>
 946<td class="tabledata">0.8200 (2)</td>
 947<td class="tabledata">0.4042 (8)</td>
 948<td class="tabledata">0.7084 (3)</td>
 949<td class="tabledata">0.0851 (19)</td>
 950<td class="tabledata"/>
 951</tr>
 952
 953<tr>
 954<td class="tabledata">H14A</td>
 955<td class="tabledata">0.8016</td>
 956<td class="tabledata">0.5121</td>
 957<td class="tabledata">0.6970</td>
 958<td class="tabledata">0.128*</td>
 959<td class="tabledata"/>
 960</tr>
 961
 962<tr>
 963<td class="tabledata">H14B</td>
 964<td class="tabledata">0.8165</td>
 965<td class="tabledata">0.3843</td>
 966<td class="tabledata">0.7578</td>
 967<td class="tabledata">0.128*</td>
 968<td class="tabledata"/>
 969</tr>
 970
 971<tr>
 972<td class="tabledata">H14C</td>
 973<td class="tabledata">0.7992</td>
 974<td class="tabledata">0.3150</td>
 975<td class="tabledata">0.6834</td>
 976<td class="tabledata">0.128*</td>
 977<td class="tabledata"/>
 978</tr>
 979</table>
 980</div>
 981
 982<!-- endtablewrapcoordsdiv -->
 983<div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
 984displacement parameters (�<sup>2</sup>)</span>
 985<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 986<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 987<tr>
 988<td class="tabledata"/>
 989<td class="tabledata"><i>U</i><sup>11</sup></td>
 990<td class="tabledata"><i>U</i><sup>22</sup></td>
 991<td class="tabledata"><i>U</i><sup>33</sup></td>
 992<td class="tabledata"><i>U</i><sup>12</sup></td>
 993<td class="tabledata"><i>U</i><sup>13</sup></td>
 994<td class="tabledata"><i>U</i><sup>23</sup></td>
 995</tr>
 996
 997<tr>
 998<td class="tabledata">Zn</td>
 999<td class="tabledata">0.0380 (3)</td>
1000<td class="tabledata">0.0341 (3)</td>
1001<td class="tabledata">0.0490 (3)</td>
1002<td class="tabledata">0.0014 (2)</td>
1003<td class="tabledata"><span style="font-family:Times">?</span>0.0007 (2)</td>
1004<td class="tabledata"><span style="font-family:Times">?</span>0.0017 (2)</td>
1005</tr>
1006
1007<tr>
1008<td class="tabledata">Br</td>
1009<td class="tabledata">0.0802 (4)</td>
1010<td class="tabledata">0.0978 (5)</td>
1011<td class="tabledata">0.0562 (4)</td>
1012<td class="tabledata">0.0351 (3)</td>
1013<td class="tabledata"><span style="font-family:Times">?</span>0.0039 (3)</td>
1014<td class="tabledata"><span style="font-family:Times">?</span>0.0238 (3)</td>
1015</tr>
1016
1017<tr>
1018<td class="tabledata">O1</td>
1019<td class="tabledata">0.0353 (15)</td>
1020<td class="tabledata">0.0560 (19)</td>
1021<td class="tabledata">0.052 (2)</td>
1022<td class="tabledata">0.0020 (14)</td>
1023<td class="tabledata">0.0015 (13)</td>
1024<td class="tabledata"><span style="font-family:Times">?</span>0.0005 (15)</td>
1025</tr>
1026
1027<tr>
1028<td class="tabledata">N1</td>
1029<td class="tabledata">0.047 (2)</td>
1030<td class="tabledata">0.032 (2)</td>
1031<td class="tabledata">0.061 (3)</td>
1032<td class="tabledata"><span style="font-family:Times">?</span>0.0057 (16)</td>
1033<td class="tabledata">0.0050 (18)</td>
1034<td class="tabledata"><span style="font-family:Times">?</span>0.0076 (18)</td>
1035</tr>
1036
1037<tr>
1038<td class="tabledata">N2</td>
1039<td class="tabledata">0.060 (3)</td>
1040<td class="tabledata">0.055 (2)</td>
1041<td class="tabledata">0.055 (3)</td>
1042<td class="tabledata"><span style="font-family:Times">?</span>0.012 (2)</td>
1043<td class="tabledata">0.0055 (19)</td>
1044<td class="tabledata"><span style="font-family:Times">?</span>0.019 (2)</td>
1045</tr>
1046
1047<tr>
1048<td class="tabledata">C1</td>
1049<td class="tabledata">0.046 (2)</td>
1050<td class="tabledata">0.044 (2)</td>
1051<td class="tabledata">0.037 (3)</td>
1052<td class="tabledata">0.006 (2)</td>
1053<td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
1054<td class="tabledata">0.002 (2)</td>
1055</tr>
1056
1057<tr>
1058<td class="tabledata">C2</td>
1059<td class="tabledata">0.043 (2)</td>
1060<td class="tabledata">0.037 (2)</td>
1061<td class="tabledata">0.039 (2)</td>
1062<td class="tabledata">0.0009 (19)</td>
1063<td class="tabledata">0.0002 (19)</td>
1064<td class="tabledata">0.0008 (19)</td>
1065</tr>
1066
1067<tr>
1068<td class="tabledata">C3</td>
1069<td class="tabledata">0.045 (2)</td>
1070<td class="tabledata">0.051 (3)</td>
1071<td class="tabledata">0.042 (3)</td>
1072<td class="tabledata">0.003 (2)</td>
1073<td class="tabledata">0.001 (2)</td>
1074<td class="tabledata">0.002 (2)</td>
1075</tr>
1076
1077<tr>
1078<td class="tabledata">C4</td>
1079<td class="tabledata">0.056 (3)</td>
1080<td class="tabledata">0.062 (3)</td>
1081<td class="tabledata">0.043 (3)</td>
1082<td class="tabledata">0.020 (2)</td>
1083<td class="tabledata"><span style="font-family:Times">?</span>0.003 (2)</td>
1084<td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
1085</tr>
1086
1087<tr>
1088<td class="tabledata">C5</td>
1089<td class="tabledata">0.069 (3)</td>
1090<td class="tabledata">0.051 (3)</td>
1091<td class="tabledata">0.064 (4)</td>
1092<td class="tabledata">0.001 (3)</td>
1093<td class="tabledata"><span style="font-family:Times">?</span>0.016 (3)</td>
1094<td class="tabledata"><span style="font-family:Times">?</span>0.012 (3)</td>
1095</tr>
1096
1097<tr>
1098<td class="tabledata">C6</td>
1099<td class="tabledata">0.050 (3)</td>
1100<td class="tabledata">0.056 (3)</td>
1101<td class="tabledata">0.064 (4)</td>
1102<td class="tabledata"><span style="font-family:Times">?</span>0.006 (2)</td>
1103<td class="tabledata"><span style="font-family:Times">?</span>0.006 (2)</td>
1104<td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
1105</tr>
1106
1107<tr>
1108<td class="tabledata">C7</td>
1109<td class="tabledata">0.041 (2)</td>
1110<td class="tabledata">0.035 (2)</td>
1111<td class="tabledata">0.052 (3)</td>
1112<td class="tabledata"><span style="font-family:Times">?</span>0.0002 (19)</td>
1113<td class="tabledata">0.007 (2)</td>
1114<td class="tabledata">0.001 (2)</td>
1115</tr>
1116
1117<tr>
1118<td class="tabledata">C8</td>
1119<td class="tabledata">0.083 (4)</td>
1120<td class="tabledata">0.068 (4)</td>
1121<td class="tabledata">0.083 (4)</td>
1122<td class="tabledata"><span style="font-family:Times">?</span>0.030 (3)</td>
1123<td class="tabledata">0.024 (3)</td>
1124<td class="tabledata">0.003 (3)</td>
1125</tr>
1126
1127<tr>
1128<td class="tabledata">C9</td>
1129<td class="tabledata">0.072 (3)</td>
1130<td class="tabledata">0.046 (3)</td>
1131<td class="tabledata">0.078 (4)</td>
1132<td class="tabledata"><span style="font-family:Times">?</span>0.022 (3)</td>
1133<td class="tabledata">0.015 (3)</td>
1134<td class="tabledata"><span style="font-family:Times">?</span>0.025 (3)</td>
1135</tr>
1136
1137<tr>
1138<td class="tabledata">C10</td>
1139<td class="tabledata">0.065 (4)</td>
1140<td class="tabledata">0.079 (4)</td>
1141<td class="tabledata">0.089 (5)</td>
1142<td class="tabledata"><span style="font-family:Times">?</span>0.029 (3)</td>
1143<td class="tabledata">0.006 (3)</td>
1144<td class="tabledata"><span style="font-family:Times">?</span>0.041 (3)</td>
1145</tr>
1146
1147<tr>
1148<td class="tabledata">C11</td>
1149<td class="tabledata">0.143 (6)</td>
1150<td class="tabledata">0.114 (5)</td>
1151<td class="tabledata">0.054 (4)</td>
1152<td class="tabledata"><span style="font-family:Times">?</span>0.046 (5)</td>
1153<td class="tabledata">0.003 (4)</td>
1154<td class="tabledata"><span style="font-family:Times">?</span>0.021 (4)</td>
1155</tr>
1156
1157<tr>
1158<td class="tabledata">C12</td>
1159<td class="tabledata">0.083 (4)</td>
1160<td class="tabledata">0.065 (4)</td>
1161<td class="tabledata">0.128 (6)</td>
1162<td class="tabledata">0.003 (3)</td>
1163<td class="tabledata">0.020 (4)</td>
1164<td class="tabledata"><span style="font-family:Times">?</span>0.032 (4)</td>
1165</tr>
1166
1167<tr>
1168<td class="tabledata">C13</td>
1169<td class="tabledata">0.046 (2)</td>
1170<td class="tabledata">0.029 (2)</td>
1171<td class="tabledata">0.066 (3)</td>
1172<td class="tabledata">0.0080 (19)</td>
1173<td class="tabledata"><span style="font-family:Times">?</span>0.010 (2)</td>
1174<td class="tabledata">0.003 (2)</td>
1175</tr>
1176
1177<tr>
1178<td class="tabledata">C14</td>
1179<td class="tabledata">0.073 (4)</td>
1180<td class="tabledata">0.063 (4)</td>
1181<td class="tabledata">0.119 (5)</td>
1182<td class="tabledata">0.021 (3)</td>
1183<td class="tabledata">0.015 (4)</td>
1184<td class="tabledata">0.027 (4)</td>
1185</tr>
1186</table>
1187</div>
1188
1189<!-- endtablewrapadpsdiv -->
1190<div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
1191parameters (�, �)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
1192<!-- endtoplinkspan --><!-- startgeom -->
1193<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1194<colgroup span="4">
1195<col width="30%"/>
1196<col width="20%"/>
1197<col width="30%"/>
1198<col width="20%"/></colgroup>
1199
1200<tr>
1201<td width="30%" class="tabledata">Zn-C13</td>
1202<td width="20%" class="tabledata">2.022�(4)</td>
1203<td width="30%" class="tabledata">C6-H6A</td>
1204<td width="20%" class="tabledata">0.9300</td>
1205</tr>
1206
1207<tr>
1208<td width="30%" class="tabledata">Zn-O1<sup>i</sup></td>
1209<td width="20%" class="tabledata">2.060�(3)</td>
1210<td width="30%" class="tabledata">C7-C8</td>
1211<td width="20%" class="tabledata">1.516�(6)</td>
1212</tr>
1213
1214<tr>
1215<td width="30%" class="tabledata">Zn-O1</td>
1216<td width="20%" class="tabledata">2.142�(3)</td>
1217<td width="30%" class="tabledata">C8-H8A</td>
1218<td width="20%" class="tabledata">0.9600</td>
1219</tr>
1220
1221<tr>
1222<td width="30%" class="tabledata">Zn-N1</td>
1223<td width="20%" class="tabledata">2.180�(4)</td>
1224<td width="30%" class="tabledata">C8-H8B</td>
1225<td width="20%" class="tabledata">0.9600</td>
1226</tr>
1227
1228<tr>
1229<td width="30%" class="tabledata">Zn-N2</td>
1230<td width="20%" class="tabledata">2.236�(4)</td>
1231<td width="30%" class="tabledata">C8-H8C</td>
1232<td width="20%" class="tabledata">0.9600</td>
1233</tr>
1234
1235<tr>
1236<td width="30%" class="tabledata">Br-C4</td>
1237<td width="20%" class="tabledata">1.892�(4)</td>
1238<td width="30%" class="tabledata">C9-C10</td>
1239<td width="20%" class="tabledata">1.509�(7)</td>
1240</tr>
1241
1242<tr>
1243<td width="30%" class="tabledata">O1-C1</td>
1244<td width="20%" class="tabledata">1.307�(5)</td>
1245<td width="30%" class="tabledata">C9-H9A</td>
1246<td width="20%" class="tabledata">0.9700</td>
1247</tr>
1248
1249<tr>
1250<td width="30%" class="tabledata">O1-Zn<sup>i</sup></td>
1251<td width="20%" class="tabledata">2.060�(3)</td>
1252<td width="30%" class="tabledata">C9-H9B</td>
1253<td width="20%" class="tabledata">0.9700</td>
1254</tr>
1255
1256<tr>
1257<td width="30%" class="tabledata">N1-C7</td>
1258<td width="20%" class="tabledata">1.273�(5)</td>
1259<td width="30%" class="tabledata">C10-H10A</td>
1260<td width="20%" class="tabledata">0.9700</td>
1261</tr>
1262
1263<tr>
1264<td width="30%" class="tabledata">N1-C9</td>
1265<td width="20%" class="tabledata">1.460�(6)</td>
1266<td width="30%" class="tabledata">C10-H10B</td>
1267<td width="20%" class="tabledata">0.9700</td>
1268</tr>
1269
1270<tr>
1271<td width="30%" class="tabledata">N2-C10</td>
1272<td width="20%" class="tabledata">1.451�(6)</td>
1273<td width="30%" class="tabledata">C11-H11A</td>
1274<td width="20%" class="tabledata">0.9600</td>
1275</tr>
1276
1277<tr>
1278<td width="30%" class="tabledata">N2-C12</td>
1279<td width="20%" class="tabledata">1.464�(6)</td>
1280<td width="30%" class="tabledata">C11-H11B</td>
1281<td width="20%" class="tabledata">0.9600</td>
1282</tr>
1283
1284<tr>
1285<td width="30%" class="tabledata">N2-C11</td>
1286<td width="20%" class="tabledata">1.471�(7)</td>
1287<td width="30%" class="tabledata">C11-H11C</td>
1288<td width="20%" class="tabledata">0.9600</td>
1289</tr>
1290
1291<tr>
1292<td width="30%" class="tabledata">C1-C6</td>
1293<td width="20%" class="tabledata">1.398�(6)</td>
1294<td width="30%" class="tabledata">C12-H12A</td>
1295<td width="20%" class="tabledata">0.9600</td>
1296</tr>
1297
1298<tr>
1299<td width="30%" class="tabledata">C1-C2</td>
1300<td width="20%" class="tabledata">1.417�(6)</td>
1301<td width="30%" class="tabledata">C12-H12B</td>
1302<td width="20%" class="tabledata">0.9600</td>
1303</tr>
1304
1305<tr>
1306<td width="30%" class="tabledata">C2-C3</td>
1307<td width="20%" class="tabledata">1.413�(6)</td>
1308<td width="30%" class="tabledata">C12-H12C</td>
1309<td width="20%" class="tabledata">0.9600</td>
1310</tr>
1311
1312<tr>
1313<td width="30%" class="tabledata">C2-C7</td>
1314<td width="20%" class="tabledata">1.475�(6)</td>
1315<td width="30%" class="tabledata">C13-C14</td>
1316<td width="20%" class="tabledata">1.472�(7)</td>
1317</tr>
1318
1319<tr>
1320<td width="30%" class="tabledata">C3-C4</td>
1321<td width="20%" class="tabledata">1.382�(6)</td>
1322<td width="30%" class="tabledata">C13-H13A</td>
1323<td width="20%" class="tabledata">0.9700</td>
1324</tr>
1325
1326<tr>
1327<td width="30%" class="tabledata">C3-H3A</td>
1328<td width="20%" class="tabledata">0.9300</td>
1329<td width="30%" class="tabledata">C13-H13B</td>
1330<td width="20%" class="tabledata">0.9700</td>
1331</tr>
1332
1333<tr>
1334<td width="30%" class="tabledata">C4-C5</td>
1335<td width="20%" class="tabledata">1.384�(6)</td>
1336<td width="30%" class="tabledata">C14-H14A</td>
1337<td width="20%" class="tabledata">0.9600</td>
1338</tr>
1339
1340<tr>
1341<td width="30%" class="tabledata">C5-C6</td>
1342<td width="20%" class="tabledata">1.383�(7)</td>
1343<td width="30%" class="tabledata">C14-H14B</td>
1344<td width="20%" class="tabledata">0.9600</td>
1345</tr>
1346
1347<tr>
1348<td width="30%" class="tabledata">C5-H5A</td>
1349<td width="20%" class="tabledata">0.9300</td>
1350<td width="30%" class="tabledata">C14-H14C</td>
1351<td width="20%" class="tabledata">0.9600</td>
1352</tr>
1353
1354<tr>
1355<td width="25%" class="tabledata"/>
1356<td width="25%" class="tabledata"/>
1357<td width="25%" class="tabledata"/>
1358<td width="25%" class="tabledata"/>
1359</tr>
1360
1361<tr>
1362<td width="30%" class="tabledata">C13-Zn-O1<sup>i</sup></td>
1363<td width="20%" class="tabledata">119.14�(15)</td>
1364<td width="30%" class="tabledata">C7-C8-H8A</td>
1365<td width="20%" class="tabledata">109.5</td>
1366</tr>
1367
1368<tr>
1369<td width="30%" class="tabledata">C13-Zn-O1</td>
1370<td width="20%" class="tabledata">113.25�(15)</td>
1371<td width="30%" class="tabledata">C7-C8-H8B</td>
1372<td width="20%" class="tabledata">109.5</td>
1373</tr>
1374
1375<tr>
1376<td width="30%" class="tabledata">O1<sup>i</sup>-Zn-O1</td>
1377<td width="20%" class="tabledata">74.93�(13)</td>
1378<td width="30%" class="tabledata">H8A-C8-H8B</td>
1379<td width="20%" class="tabledata">109.5</td>
1380</tr>
1381
1382<tr>
1383<td width="30%" class="tabledata">C13-Zn-N1</td>
1384<td width="20%" class="tabledata">110.12�(16)</td>
1385<td width="30%" class="tabledata">C7-C8-H8C</td>
1386<td width="20%" class="tabledata">109.5</td>
1387</tr>
1388
1389<tr>
1390<td width="30%" class="tabledata">O1<sup>i</sup>-Zn-N1</td>
1391<td width="20%" class="tabledata">129.91�(12)</td>
1392<td width="30%" class="tabledata">H8A-C8-H8C</td>
1393<td width="20%" class="tabledata">109.5</td>
1394</tr>
1395
1396<tr>
1397<td width="30%" class="tabledata">O1-Zn-N1</td>
1398<td width="20%" class="tabledata">78.18�(13)</td>
1399<td width="30%" class="tabledata">H8B-C8-H8C</td>
1400<td width="20%" class="tabledata">109.5</td>
1401</tr>
1402
1403<tr>
1404<td width="30%" class="tabledata">C13-Zn-N2</td>
1405<td width="20%" class="tabledata">114.09�(17)</td>
1406<td width="30%" class="tabledata">N1-C9-C10</td>
1407<td width="20%" class="tabledata">109.1�(4)</td>
1408</tr>
1409
1410<tr>
1411<td width="30%" class="tabledata">O1<sup>i</sup>-Zn-N2</td>
1412<td width="20%" class="tabledata">89.20�(13)</td>
1413<td width="30%" class="tabledata">N1-C9-H9A</td>
1414<td width="20%" class="tabledata">109.9</td>
1415</tr>
1416
1417<tr>
1418<td width="30%" class="tabledata">O1-Zn-N2</td>
1419<td width="20%" class="tabledata">131.93�(14)</td>
1420<td width="30%" class="tabledata">C10-C9-H9A</td>
1421<td width="20%" class="tabledata">109.9</td>
1422</tr>
1423
1424<tr>
1425<td width="30%" class="tabledata">N1-Zn-N2</td>
1426<td width="20%" class="tabledata">78.48�(14)</td>
1427<td width="30%" class="tabledata">N1-C9-H9B</td>
1428<td width="20%" class="tabledata">109.9</td>
1429</tr>
1430
1431<tr>
1432<td width="30%" class="tabledata">C1-O1-Zn<sup>i</sup></td>
1433<td width="20%" class="tabledata">136.0�(3)</td>
1434<td width="30%" class="tabledata">C10-C9-H9B</td>
1435<td width="20%" class="tabledata">109.9</td>
1436</tr>
1437
1438<tr>
1439<td width="30%" class="tabledata">C1-O1-Zn</td>
1440<td width="20%" class="tabledata">112.2�(2)</td>
1441<td width="30%" class="tabledata">H9A-C9-H9B</td>
1442<td width="20%" class="tabledata">108.3</td>
1443</tr>
1444
1445<tr>
1446<td width="30%" class="tabledata">Zn<sup>i</sup>-O1-Zn</td>
1447<td width="20%" class="tabledata">105.00�(13)</td>
1448<td width="30%" class="tabledata">N2-C10-C9</td>
1449<td width="20%" class="tabledata">112.4�(4)</td>
1450</tr>
1451
1452<tr>
1453<td width="30%" class="tabledata">C7-N1-C9</td>
1454<td width="20%" class="tabledata">121.2�(4)</td>
1455<td width="30%" class="tabledata">N2-C10-H10A</td>
1456<td width="20%" class="tabledata">109.1</td>
1457</tr>
1458
1459<tr>
1460<td width="30%" class="tabledata">C7-N1-Zn</td>
1461<td width="20%" class="tabledata">125.7�(3)</td>
1462<td width="30%" class="tabledata">C9-C10-H10A</td>
1463<td width="20%" class="tabledata">109.1</td>
1464</tr>
1465
1466<tr>
1467<td width="30%" class="tabledata">C9-N1-Zn</td>
1468<td width="20%" class="tabledata">113.1�(3)</td>
1469<td width="30%" class="tabledata">N2-C10-H10B</td>
1470<td width="20%" class="tabledata">109.1</td>
1471</tr>
1472
1473<tr>
1474<td width="30%" class="tabledata">C10-N2-C12</td>
1475<td width="20%" class="tabledata">111.1�(4)</td>
1476<td width="30%" class="tabledata">C9-C10-H10B</td>
1477<td width="20%" class="tabledata">109.1</td>
1478</tr>
1479
1480<tr>
1481<td width="30%" class="tabledata">C10-N2-C11</td>
1482<td width="20%" class="tabledata">110.7�(5)</td>
1483<td width="30%" class="tabl…

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