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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&author_name=Hung,%20W.-C."> 51W.-C. Hung</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Lai,%20S.-L."> 52S.-L. Lai</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&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> 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> 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> 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> 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> > <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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