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  38<h1 class="suptitle">supplementary materials</h1>
  39
  40<br/>
  41<div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./at2638.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2638sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2638sup1&amp;Qmime=cif">
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  44
  45<p class="scheme"><img src="./at2638contents.gif" alt="at2638 scheme"/></p>
  46
  47<div class="bibline">
  48<p><i>Acta Cryst.</i> (2008). E<b>64</b>,
  49o2110����[ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808032406">doi:10.1107/S1600536808032406</a>
  50]</p>
  51</div>
  52
  53<h3>4-[3-(4-Nitrophenoxy)propoxy]aniline</h3>
  54
  55<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zheng,%20L.-M.">
  56L.-M. Zheng</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wei,%20X.">
  57X. Wei</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Peng,%20X.-R.">
  58X.-R. Peng</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zeng,%20J.-P.">
  59J.-P. Zeng</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhang,%20Y.-Q.">
  60Y.-Q. Zhang</a></h3>
  61
  62<div class="abstract"><a id="abstract" name="abstract"/> 
  63
  64<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  65</div>
  66
  67<!-- endheading2div -->
  68<p>The molecules of the title compound, C<span class="inf"><sub>15</sub></span>H<span class="inf"><sub>16</sub></span>N<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>4</sub></span>, are linked <span class="it"><i>via</i></span> N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds, forming
  69undulating one-dimensional chains. Adjacent chains are linked by
  70weak C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/><img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif"/> interactions, forming a
  71three-dimensional network.</p>
  72</div>
  73
  74<!-- endabstractdiv -->
  75<div class="contentslist">
  76<ul>
  77<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
  78
  79<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
  80
  81<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
  82
  83<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
  84
  85<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
  86
  87<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
  88
  89<li><a title="(I)" href="#chemicalname1">4-[3-(4-Nitrophenoxy)propoxy]aniline</a> 
  90
  91<ul>
  92<li><a title="Crystal data" href="#crystaldata1">Crystal
  93data</a></li>
  94
  95<li><a title="Data collection" href="#datacollection1">Data
  96collection</a></li>
  97
  98<li><a title="Refinement data" href="#refinementdata1">Refinement
  99data</a></li>
 100
 101<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 102
 103<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
 104coordinates</a></li>
 105
 106<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 107
 108<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 109
 110<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 111
 112<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 113</ul>
 114</li>
 115
 116<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 117
 118<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 119</ul>
 120</div>
 121
 122<!-- endcontentslistdiv -->
 123<div class="comment"><a id="comment" name="comment"/> 
 124
 125<div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 126</div>
 127
 128<!-- endheading2div -->
 129<p>As part of our ongoing investigation on bibenzene compound, we
 130present the crystal structure of the title compound (I) containing
 131multiple functional groups that can develop strong interactions
 132with cucurbit[<i>n</i>]urils (CB[<i>n</i>]) (Freeman <i>et al.</i>,
 1331981; Day &amp; Arnold, 2000; Day <i>et al.</i>, 2002; Kim <i>et
 134al.</i>, 2000)</p>
 135
 136<p>The crystal structure of (I) is shown in Fig.1. Two phenyl rings
 137were linked by ethereal chain forming a non-coplanar structure and
 138the dihedral angle between two phenyl ring is 26.13�(9)
 139�. Molecules are linked <i>via</i> N2-H2B���O1
 140hydrogen bonds forming a undulant one-dimensional chains (Fig. 2)
 141and adjacent chains are linked by C-H���<span style="font-family:Times">?</span> interaction forming a
 142three-dimensional framework (Table 1, <i>Cg</i>1 and <i>Cg</i>2 are
 143centroids of the phenyl ring (C1-C6) and (C10-C15),
 144respectively).</p>
 145</div>
 146
 147<!-- endcommentdiv -->
 148<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
 149
 150<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 151</div>
 152
 153<!-- endheading2div -->
 154<p>For general background, see: Day &amp; Arnold (2000); Day <i>et
 155al.</i> (2002); Freeman <i>et al.</i> (1981); Kim <i>et al.</i>
 156(2000). <i>Cg</i>1 and <i>Cg</i>2 are the centroids of the C1-C6
 157and C10-C15 phenyl rings, respectively</p>
 158</div>
 159
 160<!-- endrelatedliteraturediv -->
 161<div class="experimental"><a id="experimental" name="experimental"/> 
 162
 163<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 164</div>
 165
 166<!-- endheading2div -->
 167<p><i>P</i>-toluenesulfonyl chloride (7.62 g, 40 mmol) was added
 168slowly, whilst stirring, to a pyridine solution (50 ml) containing
 1691,3-propanediol (1.52 g, 20 mmol). The mixture was stirred for
 170about 4 h in the range of 268 K - 278 K. Water (40 ml) was added to
 171the resulting solution, the precipitate was collected by
 172filtration, the solid product was crystallized using ethanol. The
 173solid product (6.85 g, 20 mmol) dissolved in DMF (100 ml)
 174containing K<sub>2</sub>CO<sub>3</sub> (2 g), <i>p</i>-nitrophenol
 175(0.54 g, 4 mmol) was added slowly, to the DMF(100 ml) solution, and
 176the mixture was heated at 353 K for 24 h, and then the solvent was
 177removed into water and filtered, the residue was washed with water,
 178and 1,3-bis(-nitrylphenoxy)-propane was obtained. Hydrazine (30
 179g,80%) was added slowly to a stirred solution of ethanol (50 ml)
 180containing 1,4-bis(-nitrylphenoxy)-propane (3.12 g, 10 mmol),
 181FeCl<sub>3</sub>.6H<sub>2</sub>O (0.8 g) and active carbon (1.8 g)
 182at 348 K for 5 h, and then the solvent was filtered, the solid
 183product was crystallized using ethanol, Single crystals of (I) were
 184obtained after a week.</p>
 185</div>
 186
 187<!-- endexperimentaldiv -->
 188<div class="refinement"><a id="refinement" name="refinement"/> 
 189
 190<div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 191</div>
 192
 193<!-- endheading2div -->
 194<p>All H atoms were placed in calculated positions and refined as
 195riding, with C-H = 0.97 � (methylene) and 0.93 �
 196(aromatic), N-H = 0.861 �, and <i>U</i><sub>iso</sub>(H) =
 1971.2<i>U</i><sub>eq</sub>(C,<i>N</i>).</p>
 198</div>
 199
 200<!-- endrefinementdiv -->
 201<div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
 202
 203<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 204</div>
 205
 206<!-- endheading2div -->
 207<p>Data collection: <i>APEX2</i> (Bruker, 2005); cell refinement:
 208<i>SAINT</i> (Bruker, 2005); data reduction: <i>SAINT</i> (Bruker,
 2092005); program(s) used to solve structure: <i>SHELXS97</i>
 210(Sheldrick, 2008); program(s) used to refine structure:
 211<i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>ORTEP-3
 212for Windows</i> (Farrugia, 1997); software used to prepare material
 213for publication: <i>WinGX</i> (Farrugia, 1999).</p>
 214</div>
 215
 216<!-- endcomputingdetailsdiv -->
 217<div class="schemes"><a href="./at2638scheme1.gif"/></div>
 218
 219<!-- endschemesdiv -->
 220<div class="figures"><a id="figures" name="figures"/> 
 221
 222<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 223</div>
 224
 225<!-- endheading2div -->
 226<table style="table-layout:fixed" width="100%" class="nodecs">
 227<colgroup span="2">
 228<col width="110"/>
 229<col/></colgroup>
 230
 231<tr>
 232<td class="nodecs" align="center" width="110"><a href="./at2638fig1.html"><img width="100" src="./at2638fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
 233<td class="nodecs" valign="middle">Fig. 1. The molecular structure
 234of (I), showing the atom-labelling scheme. Displacement ellipsoids
 235are drawn at the 30% probability level. </td>
 236</tr>
 237
 238<tr>
 239<td class="nodecs" align="center" width="110"><a href="./at2638fig2.html"><img width="100" src="./at2638fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
 240<td class="nodecs" valign="middle">Fig. 2. Packing diagram of (I).
 241Hydrogen bonds are shown as dashed lines. </td>
 242</tr>
 243</table>
 244</div>
 245
 246<!-- endfiguresdiv -->
 247<div class="datablock1">
 248<div class="heading2"><a id="chemicalname1" name="chemicalname1"/>4-[3-(4-Nitrophenoxy)propoxy]aniline <span class="toplink"><a class="buttons" href="#top">top</a></span>
 249<!-- endtoplinkspan -->
 250</div>
 251
 252<!-- endheading2div -->
 253<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 254<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 255<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 256<colgroup span="2">
 257<col width="50%"/>
 258<col width="50%"/></colgroup>
 259
 260<tr>
 261<td width="50%" class="tabledata">
 262C<sub>15</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub></td>
 263<td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
 2641216</td>
 265</tr>
 266
 267<tr>
 268<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 269288.30</td>
 270<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.341 Mg
 271m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 272</tr>
 273
 274<tr>
 275<td width="50%" class="tabledata">Orthorhombic,
 276<i>P</i><i>c</i><i>c</i><i>n</i></td>
 277<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation, <span style="font-family:Times">?</span> = 0.71073 �</td>
 278</tr>
 279
 280<tr>
 281<td width="50%" class="tabledata">Hall symbol: -P 2ab 2ac</td>
 282<td width="50%" class="tabledata">Cell parameters from 2509
 283reflections</td>
 284</tr>
 285
 286<tr>
 287<td width="50%" class="tabledata"><i>a</i> = 10.808 (8) �</td>
 288<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2.0-25.0�</td>
 289</tr>
 290
 291<tr>
 292<td width="50%" class="tabledata"><i>b</i> = 34.79 (3) �</td>
 293<td width="50%" class="tabledata">� = 0.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 294</tr>
 295
 296<tr>
 297<td width="50%" class="tabledata"><i>c</i> = 7.596 (6) �</td>
 298<td width="50%" class="tabledata"><i>T</i> = 298 K</td>
 299</tr>
 300
 301<tr>
 302<td width="50%" class="tabledata"><i>V</i> = 2857 (4)
 303<sup>3</sup></td>
 304<td width="50%" class="tabledata">Prism, brown</td>
 305</tr>
 306
 307<tr>
 308<td width="50%" class="tabledata"><i>Z</i> = 8</td>
 309<td width="50%" class="tabledata">0.23 � 0.19 � 0.16
 310mm</td>
 311</tr>
 312</table>
 313
 314<!-- endtabledatatable -->
 315</div>
 316
 317<!-- endtablewrapcrystaldatalongdiv -->
 318<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 319collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 320<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 321<colgroup span="2">
 322<col width="50%"/>
 323<col width="50%"/></colgroup>
 324
 325<tr>
 326<td width="50%" class="tabledata">Bruker APEXII CCD
 327area-detector<br/>
 328diffractometer</td>
 329<td width="50%" class="tabledata">2509 independent reflections</td>
 330</tr>
 331
 332<tr>
 333<td width="50%" class="tabledata">Radiation source: fine-focus
 334sealed tube</td>
 335<td width="50%" class="tabledata">1554 reflections with <i>I</i>
 336&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 337</tr>
 338
 339<tr>
 340<td width="50%" class="tabledata">Monochromator: graphite</td>
 341<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 3420.065</td>
 343</tr>
 344
 345<tr>
 346<td width="50%" class="tabledata"><i>T</i> = 298 K</td>
 347<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
 34825.0�</td>
 349</tr>
 350
 351<tr>
 352<td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
 353<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
 3542.0�</td>
 355</tr>
 356
 357<tr>
 358<td width="50%" class="tabledata">Absorption correction:
 359multi-scan<br/>
 360(SADABS; Bruker, 2005)</td>
 361<td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>12?12</td>
 362</tr>
 363
 364<tr>
 365<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.978,
 366<i>T</i><sub>max</sub> = 0.984</td>
 367<td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>37?41</td>
 368</tr>
 369
 370<tr>
 371<td width="50%" class="tabledata">17736 measured reflections</td>
 372<td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>8?9</td>
 373</tr>
 374</table>
 375
 376<!-- endtabledatatable -->
 377</div>
 378
 379<!-- endtablewrapdatacollectionlongdiv -->
 380<div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 381<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 382<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 383<colgroup span="2">
 384<col width="50%"/>
 385<col width="50%"/></colgroup>
 386
 387<tr>
 388<td width="50%" class="tabledata">Refinement on
 389<i>F</i><sup>2</sup></td>
 390<td width="50%" class="tabledata">Secondary atom site location:
 391difference Fourier map</td>
 392</tr>
 393
 394<tr>
 395<td width="50%" class="tabledata">Least-squares matrix: full</td>
 396<td width="50%" class="tabledata">Hydrogen site location: inferred
 397from neighbouring sites</td>
 398</tr>
 399
 400<tr>
 401<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 402&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 4030.046</td>
 404<td width="50%" class="tabledata">H-atom parameters
 405constrained</td>
 406</tr>
 407
 408<tr>
 409<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 4100.126</td>
 411<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>
 4122</sup>) + (0.0596<i>P</i>)<sup>2</sup>]<br/>
 413where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
 4142<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
 415</tr>
 416
 417<tr>
 418<td width="50%" class="tabledata"><i>S</i> = 1.05</td>
 419<td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.001</td>
 420</tr>
 421
 422<tr>
 423<td width="50%" class="tabledata">2509 reflections</td>
 424<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.25 e
 425<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 426</tr>
 427
 428<tr>
 429<td width="50%" class="tabledata">190 parameters</td>
 430<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.16 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 431</tr>
 432
 433<tr>
 434<td width="50%" class="tabledata">Primary atom site location:
 435structure-invariant direct methods</td>
 436<td width="50%" class="tabledata">Extinction correction: none</td>
 437</tr>
 438</table>
 439
 440<!-- endtabledatatable -->
 441</div>
 442
 443<!-- endtablewraprefinementdatalongdiv -->
 444<div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 445<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 446<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 447<colgroup span="2">
 448<col width="50%"/>
 449<col width="50%"/></colgroup>
 450
 451<tr>
 452<td width="50%" class="tabledata">
 453C<sub>15</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub></td>
 454<td width="50%" class="tabledata"><i>V</i> = 2857 (4)
 455<sup>3</sup></td>
 456</tr>
 457
 458<tr>
 459<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 460288.30</td>
 461<td width="50%" class="tabledata"><i>Z</i> = 8</td>
 462</tr>
 463
 464<tr>
 465<td width="50%" class="tabledata">Orthorhombic,
 466<i>P</i><i>c</i><i>c</i><i>n</i></td>
 467<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
 468</tr>
 469
 470<tr>
 471<td width="50%" class="tabledata"><i>a</i> = 10.808 (8) �</td>
 472<td width="50%" class="tabledata">� = 0.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 473</tr>
 474
 475<tr>
 476<td width="50%" class="tabledata"><i>b</i> = 34.79 (3) �</td>
 477<td width="50%" class="tabledata"><i>T</i> = 298 K</td>
 478</tr>
 479
 480<tr>
 481<td width="50%" class="tabledata"><i>c</i> = 7.596 (6) �</td>
 482<td width="50%" class="tabledata">0.23 � 0.19 � 0.16
 483mm</td>
 484</tr>
 485</table>
 486
 487<!-- endtabledatatable -->
 488</div>
 489
 490<!-- endtablewrapcrystaldatashortdiv -->
 491<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 492collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 493<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 494<colgroup span="2">
 495<col width="50%"/>
 496<col width="50%"/></colgroup>
 497
 498<tr>
 499<td width="50%" class="tabledata">Bruker APEXII CCD
 500area-detector<br/>
 501diffractometer</td>
 502<td width="50%" class="tabledata">2509 independent reflections</td>
 503</tr>
 504
 505<tr>
 506<td width="50%" class="tabledata">Absorption correction:
 507multi-scan<br/>
 508(SADABS; Bruker, 2005)</td>
 509<td width="50%" class="tabledata">1554 reflections with <i>I</i>
 510&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 511</tr>
 512
 513<tr>
 514<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.978,
 515<i>T</i><sub>max</sub> = 0.984</td>
 516<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 5170.065</td>
 518</tr>
 519
 520<tr>
 521<td width="50%" class="tabledata">17736 measured reflections</td>
 522<td width="50%" class="tabledata"/>
 523</tr>
 524</table>
 525
 526<!-- endtabledatatable -->
 527</div>
 528
 529<!-- endtablewrapdatacollectionshortdiv -->
 530<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 531<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 532<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 533<colgroup span="2">
 534<col width="50%"/>
 535<col width="50%"/></colgroup>
 536
 537<tr>
 538<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 539&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 5400.046</td>
 541<td width="50%" class="tabledata">190 parameters</td>
 542</tr>
 543
 544<tr>
 545<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 5460.126</td>
 547<td width="50%" class="tabledata">H-atom parameters
 548constrained</td>
 549</tr>
 550
 551<tr>
 552<td width="50%" class="tabledata"><i>S</i> = 1.05</td>
 553<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.25 e
 554<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 555</tr>
 556
 557<tr>
 558<td width="50%" class="tabledata">2509 reflections</td>
 559<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.16 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 560</tr>
 561</table>
 562
 563<!-- endtabledatatable -->
 564</div>
 565
 566<!-- endtablewraprefinementdatashortdiv -->
 567<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
 568details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 569<table style="table-layout:fixed" width="100%" class="tabledata">
 570<tr>
 571<td class="tabledata">
 572<p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
 573dihedral angle between two l.s. planes) are estimated using the
 574full covariance matrix. The cell e.s.d.'s are taken into
 575account individually in the estimation of e.s.d.'s in
 576distances, angles and torsion angles; correlations between
 577e.s.d.'s in cell parameters are only used when they are defined
 578by crystal symmetry. An approximate (isotropic) treatment of cell
 579e.s.d.'s is used for estimating e.s.d.'s involving l.s.
 580planes.</p>
 581</td>
 582</tr>
 583
 584<tr>
 585<td class="tabledata">
 586<p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
 587ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
 588goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
 589conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
 590<i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
 591threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
 592used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
 593not relevant to the choice of reflections for refinement.
 594<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
 595about twice as large as those based on <i>F</i>, and <i>R</i>-
 596factors based on ALL data will be even larger.</p>
 597</td>
 598</tr>
 599</table>
 600</div>
 601
 602<!-- endspecialdetailsdiv -->
 603<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
 604equivalent isotropic displacement parameters
 605(�<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
 606<!-- endtoplinkspan -->
 607<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 608<tr>
 609<td class="tabledata"/>
 610<td class="tabledata"><i>x</i></td>
 611<td class="tabledata"><i>y</i></td>
 612<td class="tabledata"><i>z</i></td>
 613<td class="tabledata">
 614<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
 615<td class="tabledata"/>
 616</tr>
 617
 618<tr>
 619<td class="tabledata">C1</td>
 620<td class="tabledata">0.3694 (2)</td>
 621<td class="tabledata">0.52612 (6)</td>
 622<td class="tabledata">0.2758 (3)</td>
 623<td class="tabledata">0.0531 (6)</td>
 624<td class="tabledata"/>
 625</tr>
 626
 627<tr>
 628<td class="tabledata">C2</td>
 629<td class="tabledata">0.4692 (2)</td>
 630<td class="tabledata">0.54418 (6)</td>
 631<td class="tabledata">0.1976 (3)</td>
 632<td class="tabledata">0.0587 (6)</td>
 633<td class="tabledata"/>
 634</tr>
 635
 636<tr>
 637<td class="tabledata">H2</td>
 638<td class="tabledata">0.5427</td>
 639<td class="tabledata">0.5308</td>
 640<td class="tabledata">0.1793</td>
 641<td class="tabledata">0.070*</td>
 642<td class="tabledata"/>
 643</tr>
 644
 645<tr>
 646<td class="tabledata">C3</td>
 647<td class="tabledata">0.2592 (2)</td>
 648<td class="tabledata">0.54512 (6)</td>
 649<td class="tabledata">0.3021 (3)</td>
 650<td class="tabledata">0.0575 (6)</td>
 651<td class="tabledata"/>
 652</tr>
 653
 654<tr>
 655<td class="tabledata">H3</td>
 656<td class="tabledata">0.1926</td>
 657<td class="tabledata">0.5326</td>
 658<td class="tabledata">0.3541</td>
 659<td class="tabledata">0.069*</td>
 660<td class="tabledata"/>
 661</tr>
 662
 663<tr>
 664<td class="tabledata">C4</td>
 665<td class="tabledata">0.4590 (2)</td>
 666<td class="tabledata">0.58237 (6)</td>
 667<td class="tabledata">0.1467 (3)</td>
 668<td class="tabledata">0.0528 (6)</td>
 669<td class="tabledata"/>
 670</tr>
 671
 672<tr>
 673<td class="tabledata">H4</td>
 674<td class="tabledata">0.5259</td>
 675<td class="tabledata">0.5949</td>
 676<td class="tabledata">0.0950</td>
 677<td class="tabledata">0.063*</td>
 678<td class="tabledata"/>
 679</tr>
 680
 681<tr>
 682<td class="tabledata">C5</td>
 683<td class="tabledata">0.2486 (2)</td>
 684<td class="tabledata">0.58278 (6)</td>
 685<td class="tabledata">0.2507 (3)</td>
 686<td class="tabledata">0.0556 (6)</td>
 687<td class="tabledata"/>
 688</tr>
 689
 690<tr>
 691<td class="tabledata">H5</td>
 692<td class="tabledata">0.1743</td>
 693<td class="tabledata">0.5957</td>
 694<td class="tabledata">0.2676</td>
 695<td class="tabledata">0.067*</td>
 696<td class="tabledata"/>
 697</tr>
 698
 699<tr>
 700<td class="tabledata">C6</td>
 701<td class="tabledata">0.3483 (2)</td>
 702<td class="tabledata">0.60180 (6)</td>
 703<td class="tabledata">0.1735 (3)</td>
 704<td class="tabledata">0.0468 (5)</td>
 705<td class="tabledata"/>
 706</tr>
 707
 708<tr>
 709<td class="tabledata">C7</td>
 710<td class="tabledata">0.4269 (2)</td>
 711<td class="tabledata">0.66196 (6)</td>
 712<td class="tabledata">0.0598 (3)</td>
 713<td class="tabledata">0.0540 (6)</td>
 714<td class="tabledata"/>
 715</tr>
 716
 717<tr>
 718<td class="tabledata">H7A</td>
 719<td class="tabledata">0.4487</td>
 720<td class="tabledata">0.6531</td>
 721<td class="tabledata"><span style="font-family:Times">?</span>0.0571</td>
 722<td class="tabledata">0.065*</td>
 723<td class="tabledata"/>
 724</tr>
 725
 726<tr>
 727<td class="tabledata">H7B</td>
 728<td class="tabledata">0.4994</td>
 729<td class="tabledata">0.6600</td>
 730<td class="tabledata">0.1346</td>
 731<td class="tabledata">0.065*</td>
 732<td class="tabledata"/>
 733</tr>
 734
 735<tr>
 736<td class="tabledata">C8</td>
 737<td class="tabledata">0.3816 (2)</td>
 738<td class="tabledata">0.70308 (6)</td>
 739<td class="tabledata">0.0527 (3)</td>
 740<td class="tabledata">0.0577 (6)</td>
 741<td class="tabledata"/>
 742</tr>
 743
 744<tr>
 745<td class="tabledata">H8A</td>
 746<td class="tabledata">0.3102</td>
 747<td class="tabledata">0.7046</td>
 748<td class="tabledata"><span style="font-family:Times">?</span>0.0244</td>
 749<td class="tabledata">0.069*</td>
 750<td class="tabledata"/>
 751</tr>
 752
 753<tr>
 754<td class="tabledata">H8B</td>
 755<td class="tabledata">0.3558</td>
 756<td class="tabledata">0.7110</td>
 757<td class="tabledata">0.1695</td>
 758<td class="tabledata">0.069*</td>
 759<td class="tabledata"/>
 760</tr>
 761
 762<tr>
 763<td class="tabledata">C9</td>
 764<td class="tabledata">0.4804 (2)</td>
 765<td class="tabledata">0.73000 (5)</td>
 766<td class="tabledata"><span style="font-family:Times">?</span>0.0131 (3)</td>
 767<td class="tabledata">0.0539 (6)</td>
 768<td class="tabledata"/>
 769</tr>
 770
 771<tr>
 772<td class="tabledata">H9A</td>
 773<td class="tabledata">0.5580</td>
 774<td class="tabledata">0.7249</td>
 775<td class="tabledata">0.0468</td>
 776<td class="tabledata">0.065*</td>
 777<td class="tabledata"/>
 778</tr>
 779
 780<tr>
 781<td class="tabledata">H9B</td>
 782<td class="tabledata">0.4929</td>
 783<td class="tabledata">0.7264</td>
 784<td class="tabledata"><span style="font-family:Times">?</span>0.1384</td>
 785<td class="tabledata">0.065*</td>
 786<td class="tabledata"/>
 787</tr>
 788
 789<tr>
 790<td class="tabledata">C10</td>
 791<td class="tabledata">0.5238 (2)</td>
 792<td class="tabledata">0.79809 (6)</td>
 793<td class="tabledata"><span style="font-family:Times">?</span>0.0124 (3)</td>
 794<td class="tabledata">0.0459 (5)</td>
 795<td class="tabledata"/>
 796</tr>
 797
 798<tr>
 799<td class="tabledata">C11</td>
 800<td class="tabledata">0.6378 (2)</td>
 801<td class="tabledata">0.79332 (6)</td>
 802<td class="tabledata"><span style="font-family:Times">?</span>0.0955 (3)</td>
 803<td class="tabledata">0.0507 (6)</td>
 804<td class="tabledata"/>
 805</tr>
 806
 807<tr>
 808<td class="tabledata">H11</td>
 809<td class="tabledata">0.6630</td>
 810<td class="tabledata">0.7690</td>
 811<td class="tabledata"><span style="font-family:Times">?</span>0.1311</td>
 812<td class="tabledata">0.061*</td>
 813<td class="tabledata"/>
 814</tr>
 815
 816<tr>
 817<td class="tabledata">C12</td>
 818<td class="tabledata">0.4878 (2)</td>
 819<td class="tabledata">0.83474 (6)</td>
 820<td class="tabledata">0.0389 (3)</td>
 821<td class="tabledata">0.0493 (6)</td>
 822<td class="tabledata"/>
 823</tr>
 824
 825<tr>
 826<td class="tabledata">H12</td>
 827<td class="tabledata">0.4117</td>
 828<td class="tabledata">0.8383</td>
 829<td class="tabledata">0.0935</td>
 830<td class="tabledata">0.059*</td>
 831<td class="tabledata"/>
 832</tr>
 833
 834<tr>
 835<td class="tabledata">C13</td>
 836<td class="tabledata">0.7136 (2)</td>
 837<td class="tabledata">0.82491 (6)</td>
 838<td class="tabledata"><span style="font-family:Times">?</span>0.1252 (3)</td>
 839<td class="tabledata">0.0534 (6)</td>
 840<td class="tabledata"/>
 841</tr>
 842
 843<tr>
 844<td class="tabledata">H13</td>
 845<td class="tabledata">0.7894</td>
 846<td class="tabledata">0.8214</td>
 847<td class="tabledata"><span style="font-family:Times">?</span>0.1808</td>
 848<td class="tabledata">0.064*</td>
 849<td class="tabledata"/>
 850</tr>
 851
 852<tr>
 853<td class="tabledata">C14</td>
 854<td class="tabledata">0.5645 (2)</td>
 855<td class="tabledata">0.86604 (6)</td>
 856<td class="tabledata">0.0094 (3)</td>
 857<td class="tabledata">0.0512 (6)</td>
 858<td class="tabledata"/>
 859</tr>
 860
 861<tr>
 862<td class="tabledata">H14</td>
 863<td class="tabledata">0.5393</td>
 864<td class="tabledata">0.8903</td>
 865<td class="tabledata">0.0455</td>
 866<td class="tabledata">0.061*</td>
 867<td class="tabledata"/>
 868</tr>
 869
 870<tr>
 871<td class="tabledata">C15</td>
 872<td class="tabledata">0.6788 (2)</td>
 873<td class="tabledata">0.86171 (6)</td>
 874<td class="tabledata"><span style="font-family:Times">?</span>0.0736 (3)</td>
 875<td class="tabledata">0.0487 (5)</td>
 876<td class="tabledata"/>
 877</tr>
 878
 879<tr>
 880<td class="tabledata">N1</td>
 881<td class="tabledata">0.3792 (2)</td>
 882<td class="tabledata">0.48636 (6)</td>
 883<td class="tabledata">0.3322 (3)</td>
 884<td class="tabledata">0.0763 (7)</td>
 885<td class="tabledata"/>
 886</tr>
 887
 888<tr>
 889<td class="tabledata">N2</td>
 890<td class="tabledata">0.75855 (17)</td>
 891<td class="tabledata">0.89324 (5)</td>
 892<td class="tabledata"><span style="font-family:Times">?</span>0.0993 (3)</td>
 893<td class="tabledata">0.0694 (6)</td>
 894<td class="tabledata"/>
 895</tr>
 896
 897<tr>
 898<td class="tabledata">H2A</td>
 899<td class="tabledata">0.8298</td>
 900<td class="tabledata">0.8898</td>
 901<td class="tabledata"><span style="font-family:Times">?</span>0.1474</td>
 902<td class="tabledata">0.083*</td>
 903<td class="tabledata"/>
 904</tr>
 905
 906<tr>
 907<td class="tabledata">H2B</td>
 908<td class="tabledata">0.7361</td>
 909<td class="tabledata">0.9159</td>
 910<td class="tabledata"><span style="font-family:Times">?</span>0.0669</td>
 911<td class="tabledata">0.083*</td>
 912<td class="tabledata"/>
 913</tr>
 914
 915<tr>
 916<td class="tabledata">O1</td>
 917<td class="tabledata">0.29183 (19)</td>
 918<td class="tabledata">0.47143 (5)</td>
 919<td class="tabledata">0.4107 (3)</td>
 920<td class="tabledata">0.1127 (8)</td>
 921<td class="tabledata"/>
 922</tr>
 923
 924<tr>
 925<td class="tabledata">O2</td>
 926<td class="tabledata">0.4737 (2)</td>
 927<td class="tabledata">0.46834 (5)</td>
 928<td class="tabledata">0.3007 (4)</td>
 929<td class="tabledata">0.1200 (9)</td>
 930<td class="tabledata"/>
 931</tr>
 932
 933<tr>
 934<td class="tabledata">O3</td>
 935<td class="tabledata">0.32733 (13)</td>
 936<td class="tabledata">0.63919 (4)</td>
 937<td class="tabledata">0.1305 (2)</td>
 938<td class="tabledata">0.0590 (4)</td>
 939<td class="tabledata"/>
 940</tr>
 941
 942<tr>
 943<td class="tabledata">O4</td>
 944<td class="tabledata">0.44110 (13)</td>
 945<td class="tabledata">0.76862 (4)</td>
 946<td class="tabledata">0.0214 (2)</td>
 947<td class="tabledata">0.0570 (4)</td>
 948<td class="tabledata"/>
 949</tr>
 950</table>
 951</div>
 952
 953<!-- endtablewrapcoordsdiv -->
 954<div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
 955displacement parameters (�<sup>2</sup>)</span>
 956<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 957<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 958<tr>
 959<td class="tabledata"/>
 960<td class="tabledata"><i>U</i><sup>11</sup></td>
 961<td class="tabledata"><i>U</i><sup>22</sup></td>
 962<td class="tabledata"><i>U</i><sup>33</sup></td>
 963<td class="tabledata"><i>U</i><sup>12</sup></td>
 964<td class="tabledata"><i>U</i><sup>13</sup></td>
 965<td class="tabledata"><i>U</i><sup>23</sup></td>
 966</tr>
 967
 968<tr>
 969<td class="tabledata">C1</td>
 970<td class="tabledata">0.0549 (15)</td>
 971<td class="tabledata">0.0357 (14)</td>
 972<td class="tabledata">0.0687 (15)</td>
 973<td class="tabledata">0.0006 (11)</td>
 974<td class="tabledata"><span style="font-family:Times">?</span>0.0019 (12)</td>
 975<td class="tabledata">0.0067 (11)</td>
 976</tr>
 977
 978<tr>
 979<td class="tabledata">C2</td>
 980<td class="tabledata">0.0491 (15)</td>
 981<td class="tabledata">0.0477 (15)</td>
 982<td class="tabledata">0.0793 (17)</td>
 983<td class="tabledata">0.0004 (12)</td>
 984<td class="tabledata">0.0011 (12)</td>
 985<td class="tabledata">0.0025 (12)</td>
 986</tr>
 987
 988<tr>
 989<td class="tabledata">C3</td>
 990<td class="tabledata">0.0561 (16)</td>
 991<td class="tabledata">0.0499 (15)</td>
 992<td class="tabledata">0.0664 (15)</td>
 993<td class="tabledata"><span style="font-family:Times">?</span>0.0045 (12)</td>
 994<td class="tabledata">0.0055 (12)</td>
 995<td class="tabledata">0.0072 (12)</td>
 996</tr>
 997
 998<tr>
 999<td class="tabledata">C4</td>
1000<td class="tabledata">0.0490 (14)</td>
1001<td class="tabledata">0.0455 (14)</td>
1002<td class="tabledata">0.0640 (15)</td>
1003<td class="tabledata"><span style="font-family:Times">?</span>0.0046 (11)</td>
1004<td class="tabledata"><span style="font-family:Times">?</span>0.0003 (11)</td>
1005<td class="tabledata">0.0053 (11)</td>
1006</tr>
1007
1008<tr>
1009<td class="tabledata">C5</td>
1010<td class="tabledata">0.0505 (15)</td>
1011<td class="tabledata">0.0487 (15)</td>
1012<td class="tabledata">0.0677 (15)</td>
1013<td class="tabledata">0.0011 (12)</td>
1014<td class="tabledata">0.0070 (12)</td>
1015<td class="tabledata">0.0050 (12)</td>
1016</tr>
1017
1018<tr>
1019<td class="tabledata">C6</td>
1020<td class="tabledata">0.0545 (14)</td>
1021<td class="tabledata">0.0361 (13)</td>
1022<td class="tabledata">0.0496 (13)</td>
1023<td class="tabledata"><span style="font-family:Times">?</span>0.0013 (11)</td>
1024<td class="tabledata"><span style="font-family:Times">?</span>0.0073 (11)</td>
1025<td class="tabledata">0.0021 (10)</td>
1026</tr>
1027
1028<tr>
1029<td class="tabledata">C7</td>
1030<td class="tabledata">0.0594 (15)</td>
1031<td class="tabledata">0.0428 (14)</td>
1032<td class="tabledata">0.0598 (14)</td>
1033<td class="tabledata"><span style="font-family:Times">?</span>0.0065 (11)</td>
1034<td class="tabledata"><span style="font-family:Times">?</span>0.0049 (12)</td>
1035<td class="tabledata">0.0052 (10)</td>
1036</tr>
1037
1038<tr>
1039<td class="tabledata">C8</td>
1040<td class="tabledata">0.0602 (15)</td>
1041<td class="tabledata">0.0445 (14)</td>
1042<td class="tabledata">0.0684 (15)</td>
1043<td class="tabledata"><span style="font-family:Times">?</span>0.0038 (11)</td>
1044<td class="tabledata"><span style="font-family:Times">?</span>0.0088 (12)</td>
1045<td class="tabledata">0.0069 (11)</td>
1046</tr>
1047
1048<tr>
1049<td class="tabledata">C9</td>
1050<td class="tabledata">0.0666 (16)</td>
1051<td class="tabledata">0.0383 (13)</td>
1052<td class="tabledata">0.0566 (14)</td>
1053<td class="tabledata">0.0025 (11)</td>
1054<td class="tabledata"><span style="font-family:Times">?</span>0.0009 (11)</td>
1055<td class="tabledata">0.0040 (10)</td>
1056</tr>
1057
1058<tr>
1059<td class="tabledata">C10</td>
1060<td class="tabledata">0.0493 (14)</td>
1061<td class="tabledata">0.0380 (13)</td>
1062<td class="tabledata">0.0504 (12)</td>
1063<td class="tabledata">0.0008 (11)</td>
1064<td class="tabledata"><span style="font-family:Times">?</span>0.0028 (10)</td>
1065<td class="tabledata">0.0031 (10)</td>
1066</tr>
1067
1068<tr>
1069<td class="tabledata">C11</td>
1070<td class="tabledata">0.0524 (14)</td>
1071<td class="tabledata">0.0404 (13)</td>
1072<td class="tabledata">0.0594 (14)</td>
1073<td class="tabledata">0.0082 (11)</td>
1074<td class="tabledata">0.0000 (12)</td>
1075<td class="tabledata"><span style="font-family:Times">?</span>0.0023 (10)</td>
1076</tr>
1077
1078<tr>
1079<td class="tabledata">C12</td>
1080<td class="tabledata">0.0513 (14)</td>
1081<td class="tabledata">0.0453 (14)</td>
1082<td class="tabledata">0.0514 (13)</td>
1083<td class="tabledata">0.0054 (11)</td>
1084<td class="tabledata">0.0031 (10)</td>
1085<td class="tabledata"><span style="font-family:Times">?</span>0.0005 (10)</td>
1086</tr>
1087
1088<tr>
1089<td class="tabledata">C13</td>
1090<td class="tabledata">0.0493 (14)</td>
1091<td class="tabledata">0.0524 (15)</td>
1092<td class="tabledata">0.0584 (14)</td>
1093<td class="tabledata">0.0026 (11)</td>
1094<td class="tabledata">0.0019 (11)</td>
1095<td class="tabledata">0.0001 (11)</td>
1096</tr>
1097
1098<tr>
1099<td class="tabledata">C14</td>
1100<td class="tabledata">0.0615 (15)</td>
1101<td class="tabledata">0.0391 (13)</td>
1102<td class="tabledata">0.0530 (14)</td>
1103<td class="tabledata">0.0025 (11)</td>
1104<td class="tabledata"><span style="font-family:Times">?</span>0.0022 (12)</td>
1105<td class="tabledata"><span style="font-family:Times">?</span>0.0065 (10)</td>
1106</tr>
1107
1108<tr>
1109<td class="tabledata">C15</td>
1110<td class="tabledata">0.0500 (14)</td>
1111<td class="tabledata">0.0465 (14)</td>
1112<td class="tabledata">0.0495 (12)</td>
1113<td class="tabledata"><span style="font-family:Times">?</span>0.0027 (11)</td>
1114<td class="tabledata"><span style="font-family:Times">?</span>0.0038 (11)</td>
1115<td class="tabledata">0.0005 (10)</td>
1116</tr>
1117
1118<tr>
1119<td class="tabledata">N1</td>
1120<td class="tabledata">0.0723 (17)</td>
1121<td class="tabledata">0.0485 (15)</td>
1122<td class="tabledata">0.1081 (18)</td>
1123<td class="tabledata">0.0008 (12)</td>
1124<td class="tabledata">0.0043 (14)</td>
1125<td class="tabledata">0.0138 (12)</td>
1126</tr>
1127
1128<tr>
1129<td class="tabledata">N2</td>
1130<td class="tabledata">0.0672 (13)</td>
1131<td class="tabledata">0.0544 (13)</td>
1132<td class="tabledata">0.0867 (15)</td>
1133<td class="tabledata"><span style="font-family:Times">?</span>0.0160 (11)</td>
1134<td class="tabledata">0.0080 (11)</td>
1135<td class="tabledata"><span style="font-family:Times">?</span>0.0116 (11)</td>
1136</tr>
1137
1138<tr>
1139<td class="tabledata">O1</td>
1140<td class="tabledata">0.0956 (16)</td>
1141<td class="tabledata">0.0661 (13)</td>
1142<td class="tabledata">0.176 (2)</td>
1143<td class="tabledata"><span style="font-family:Times">?</span>0.0062 (11)</td>
1144<td class="tabledata">0.0244 (15)</td>
1145<td class="tabledata">0.0501 (13)</td>
1146</tr>
1147
1148<tr>
1149<td class="tabledata">O2</td>
1150<td class="tabledata">0.0921 (15)</td>
1151<td class="tabledata">0.0634 (14)</td>
1152<td class="tabledata">0.205 (3)</td>
1153<td class="tabledata">0.0244 (12)</td>
1154<td class="tabledata">0.0344 (16)</td>
1155<td class="tabledata">0.0389 (14)</td>
1156</tr>
1157
1158<tr>
1159<td class="tabledata">O3</td>
1160<td class="tabledata">0.0557 (9)</td>
1161<td class="tabledata">0.0410 (9)</td>
1162<td class="tabledata">0.0805 (11)</td>
1163<td class="tabledata"><span style="font-family:Times">?</span>0.0021 (7)</td>
1164<td class="tabledata"><span style="font-family:Times">?</span>0.0004 (8)</td>
1165<td class="tabledata">0.0110 (8)</td>
1166</tr>
1167
1168<tr>
1169<td class="tabledata">O4</td>
1170<td class="tabledata">0.0583 (10)</td>
1171<td class="tabledata">0.0381 (9)</td>
1172<td class="tabledata">0.0745 (11)</td>
1173<td class="tabledata">0.0006 (8)</td>
1174<td class="tabledata">0.0061 (8)</td>
1175<td class="tabledata">0.0040 (7)</td>
1176</tr>
1177</table>
1178</div>
1179
1180<!-- endtablewrapadpsdiv -->
1181<div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
1182parameters (�, �)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
1183<!-- endtoplinkspan --><!-- startgeom -->
1184<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1185<colgroup span="4">
1186<col width="30%"/>
1187<col width="20%"/>
1188<col width="30%"/>
1189<col width="20%"/></colgroup>
1190
1191<tr>
1192<td width="30%" class="tabledata">C1-C3</td>
1193<td width="20%" class="tabledata">1.377�(3)</td>
1194<td width="30%" class="tabledata">C9-O4</td>
1195<td width="20%" class="tabledata">1.433�(2)</td>
1196</tr>
1197
1198<tr>
1199<td width="30%" class="tabledata">C1-C2</td>
1200<td width="20%" class="tabledata">1.383�(3)</td>
1201<td width="30%" class="tabledata">C9-H9A</td>
1202<td width="20%" class="tabledata">0.9700</td>
1203</tr>
1204
1205<tr>
1206<td width="30%" class="tabledata">C1-N1</td>
1207<td width="20%" class="tabledata">1.453�(3)</td>
1208<td width="30%" class="tabledata">C9-H9B</td>
1209<td width="20%" class="tabledata">0.9700</td>
1210</tr>
1211
1212<tr>
1213<td width="30%" class="tabledata">C2-C4</td>
1214<td width="20%" class="tabledata">1.388�(3)</td>
1215<td width="30%" class="tabledata">C10-O4</td>
1216<td width="20%" class="tabledata">1.385�(2)</td>
1217</tr>
1218
1219<tr>
1220<td width="30%" class="tabledata">C2-H2</td>
1221<td width="20%" class="tabledata">0.9300</td>
1222<td width="30%" class="tabledata">C10-C12</td>
1223<td width="20%" class="tabledata">1.389�(3)</td>
1224</tr>
1225
1226<tr>
1227<td width="30%" class="tabledata">C3-C5</td>
1228<td width="20%" class="tabledata">1.372�(3)</td>
1229<td width="30%" class="tabledata">C10-C11</td>
1230<td width="20%" class="tabledata">1.393�(3)</td>
1231</tr>
1232
1233<tr>
1234<td width="30%" class="tabledata">C3-H3</td>
1235<td width="20%" class="tabledata">0.9300</td>
1236<td width="30%" class="tabledata">C11-C13</td>
1237<td width="20%" class="tabledata">1.390�(3)</td>
1238</tr>
1239
1240<tr>
1241<td width="30%" class="tabledata">C4-C6</td>
1242<td width="20%" class="tabledata">1.390�(3)</td>
1243<td width="30%" class="tabledata">C11-H11</td>
1244<td width="20%" class="tabledata">0.9300</td>
1245</tr>
1246
1247<tr>
1248<td width="30%" class="tabledata">C4-H4</td>
1249<td width="20%" class="tabledata">0.9300</td>
1250<td width="30%" class="tabledata">C12-C14</td>
1251<td width="20%" class="tabledata">1.387�(3)</td>
1252</tr>
1253
1254<tr>
1255<td width="30%" class="tabledata">C5-C6</td>
1256<td width="20%" class="tabledata">1.394�(3)</td>
1257<td width="30%" class="tabledata">C12-H12</td>
1258<td width="20%" class="tabledata">0.9300</td>
1259</tr>
1260
1261<tr>
1262<td width="30%" class="tabledata">C5-H5</td>
1263<td width="20%" class="tabledata">0.9300</td>
1264<td width="30%" class="tabledata">C13-C15</td>
1265<td width="20%" class="tabledata">1.391�(3)</td>
1266</tr>
1267
1268<tr>
1269<td width="30%" class="tabledata">C6-O3</td>
1270<td width="20%" class="tabledata">1.361�(3)</td>
1271<td width="30%" class="tabledata">C13-H13</td>
1272<td width="20%" class="tabledata">0.9300</td>
1273</tr>
1274
1275<tr>
1276<td width="30%" class="tabledata">C7-O3</td>
1277<td width="20%" class="tabledata">1.440�(2)</td>
1278<td width="30%" class="tabledata">C14-C15</td>
1279<td width="20%" class="tabledata">1.394�(3)</td>
1280</tr>
1281
1282<tr>
1283<td width="30%" class="tabledata">C7-C8</td>
1284<td width="20%" class="tabledata">1.513�(3)</td>
1285<td width="30%" class="tabledata">C14-H14</td>
1286<td width="20%" class="tabledata">0.9300</td>
1287</tr>
1288
1289<tr>
1290<td width="30%" class="tabledata">C7-H7A</td>
1291<td width="20%" class="tabledata">0.9700</td>
1292<td width="30%" class="tabledata">C15-N2</td>
1293<td width="20%" class="tabledata">1.409�(3)</td>
1294</tr>
1295
1296<tr>
1297<td width="30%" class="tabledata">C7-H7B</td>
1298<td width="20%" class="tabledata">0.9700</td>
1299<td width="30%" class="tabledata">N1-O2</td>
1300<td width="20%" class="tabledata">1.221�(2)</td>
1301</tr>
1302
1303<tr>
1304<td width="30%" class="tabledata">C8-C9</td>
1305<td width="20%" class="tabledata">1.506�(3)</td>
1306<td width="30%" class="tabledata">N1-O1</td>
1307<td width="20%" class="tabledata">1.232�(3)</td>
1308</tr>
1309
1310<tr>
1311<td width="30%" class="tabledata">C8-H8A</td>
1312<td width="20%" class="tabledata">0.9700</td>
1313<td width="30%" class="tabledata">N2-H2A</td>
1314<td width="20%" class="tabledata">0.8600</td>
1315</tr>
1316
1317<tr>
1318<td width="30%" class="tabledata">C8-H8B</td>
1319<td width="20%" class="tabledata">0.9700</td>
1320<td width="30%" class="tabledata">N2-H2B</td>
1321<td width="20%" class="tabledata">0.8600</td>
1322</tr>
1323
1324<tr>
1325<td width="25%" class="tabledata"/>
1326<td width="25%" class="tabledata"/>
1327<td width="25%" class="tabledata"/>
1328<td width="25%" class="tabledata"/>
1329</tr>
1330
1331<tr>
1332<td width="30%" class="tabledata">C3-C1-C2</td>
1333<td width="20%" class="tabledata">121.3�(2)</td>
1334<td width="30%" class="tabledata">O4-C9-H9A</td>
1335<td width="20%" class="tabledata">110.1</td>
1336</tr>
1337
1338<tr>
1339<td width="30%" class="tabledata">C3-C1-N1</td>
1340<td width="20%" class="tabledata">118.6�(2)</td>
1341<td width="30%" class="tabledata">C8-C9-H9A</td>
1342<td width="20%" class="tabledata">110.1</td>
1343</tr>
1344
1345<tr>
1346<td width="30%" class="tabledata">C2-C1-N1</td>
1347<td width="20%" class="tabledata">120.1�(2)</td>
1348<td width="30%" class="tabledata">O4-C9-H9B</td>
1349<td width="20%" class="tabledata">110.1</td>
1350</tr>
1351
1352<tr>
1353<td width="30%" class="tabledata">C1-C2-C4</td>
1354<td width="20%" class="tabledata">119.5�(2)</td>
1355<td width="30%" class="tabledata">C8-C9-H9B</td>
1356<td width="20%" class="tabledata">110.1</td>
1357</tr>
1358
1359<tr>
1360<td width="30%" class="tabledata">C1-C2-H2</td>
1361<td width="20%" class="tabledata">120.2</td>
1362<td width="30%" class="tabledata">H9A-C9-H9B</td>
1363<td width="20%" class="tabledata">108.4</td>
1364</tr>
1365
1366<tr>
1367<td width="30%" class="tabledata">C4-C2-H2</td>
1368<td width="20%" class="tabledata">120.2</td>
1369<td width="30%" class="tabledata">O4-C10-C12</td>
1370<td width="20%" class="tabledata">116.53�(19)</td>
1371</tr>
1372
1373<tr>
1374<td width="30%" class="tabledata">C5-C3-C1</td>
1375<td width="20%" class="tabledata">119.3�(2)</td>
1376<td width="30%" class="tabledata">O4-C10-C11</td>
1377<td width="20%" class="tabledata">124.51�(19)</td>
1378</tr>
1379
1380<tr>
1381<td width="30%" class="tabledata">C5-C3-H3</td>
1382<td width="20%" class="tabledata">120.4</td>
1383<td width="30%" class="tabledata">C12-C10-C11</td>
1384<td width="20%" class="tabledata">119.0�(2)</td>
1385</tr>
1386
1387<tr>
1388<td width="30%" class="tabledata">C1-C3-H3</td>
1389<td width="20%" class="tabledata">120.4</td>
1390<td width="30%" class="tabledata">C13-C11-C10</td>
1391<td width="20%" class="tabledata">120.0�(2)</td>
1392</tr>
1393
1394<tr>
1395<td width="30%" class="tabledata">C2-C4-C6</td>
1396<td width="20%" class="tabledata">119.6�(2)</td>
1397<td width="30%" class="tabledata">C13-C11-H11</td>
1398<td width="20%" class="tabledata">120.0</td>
1399</tr>
1400
1401<tr>
1402<td width="30%" class="tabledata">C2-C4-H4</td>
1403<td width="20%" class="tabledata">120.2</td>
1404<td width="30%" class="tabledata">C10-C11-H11</td>
1405<td width="20%" class="tabledata">120.0</td>
1406</tr>
1407
1408<tr>
1409<td width="30%" class="tabledata">C6-C4-H4</td>
1410<td width="20%" class="tabledata">120.2</td>
1411<td width="30%" class="tabledata">C14-C12-C10</td>
1412<td width="20%" class="tabledata">120.5�(2)</td>
1413</tr>
1414
1415<tr>
1416<td width="30%" class="tabledata">C3-C5-C6</td>
1417<td width="20%" class="tabledata">120.6�(2)</td>
1418<td width="30%" class="tabledata">C14-C12-H12</td>
1419<td width="20%" class="tabledata">119.7</td>
1420</tr>
1421
1422<tr>
1423<td width="30%" class="tabledata">C3-C5-H5</td>
1424<td width="20%" class="tabledata">119.7</td>
1425<td width="30%" class="tabledata">C10-C12-H12</td>
1426<td width="20%" class="tabledata">119.7</td>
1427</tr>
1428
1429<tr>
1430<td width="30%" class="tabledata">C6-C5-H5</td>
1431<td width="20%" class="tabledata">119.7</td>
1432<td width="30%" class="tabledata">C11-C13-C15</td>
1433<td width="20%" class="tabledata">121.5�(2)</td>
1434</tr>
1435
1436<tr>
1437<td width="30%" class="tabledata">O3-C6-C4</td>
1438<td width="20%" class="tabledata">124.99�(19)</td>
1439<td width="30%" class="tabledata">C11-C13-H13</td>
1440<td width="20%" class="tabledata">119.3</td>
1441</tr>
1442
1443<tr>
1444<td width="30%" class="tabledata">O3-C6-C5</td>
1445<td width="20%" class="tabledata">115.26�(19)</td>
1446<td width="30%" class="tabledata">C15-C13-H13</td>
1447<td width="20%" class="tabledata">119.3</td>
1448</tr>
1449
1450<tr>
1451<td width="30%" class="tabledata">C4-C6-C5</td>
1452<td width="20%" class="tabledata">119.8�(2)</td>
1453<td width="30%" class="tabledata">C12-C14-C15</td>
1454<td width="20%" class="tabledata">121.17�(19)</td>
1455</tr>
1456
1457<tr>
1458<td width="30%" class="tabledata">O3-C7-C8</td>
1459<td width="20%" class="tabledata">106.95�(18)</td>
1460<td width="30%" class="tabledata">C12-C14-H14</td>
1461<td width="20%" class="tabledata">119.4</td>
1462</tr>
1463
1464<tr>
1465<td width="30%" class="tabledata">O3-C7-H7A</td>
1466<td width="20%" class="tabledata">110.3</td>
1467<td width="30%" class="tabledata">C15-C14-H14</td>
1468<td width="20%" class="tabledata">119.4</td>
1469</tr>
1470
1471<tr>
1472<td width="30%" class="tabledata">C8-C7-H7A</td>
1473<td width="20%" class="tabledata">110.3</td>
1474<td width="30%" class="tabledata">C13-C15-C14</td>
1475<td width="20%" class="tabledata">117.81�(19)</td>
1476</tr>
1477
1478<tr>
1479<td width="30%" class="tabledata">O3-C7-H7B</td>
1480<td width="20%" class="tabledata">110.3</td>
1481<td width="30%" class="tabledata">C13-C15-N2</td>
1482<td width="20%" class="tabledata">120.8�(2)</td>
1483</tr>
1484
1485<tr>
1486<td width="30%" class="tabledata">C8-C7-H7B</td>
1487<td width="20%" class="tabledata">110.3</td>
1488<td width="30%" class="tabledata">C14-C15-N2</td>
1489<td width="20%" class="tabledata">121.4�(2)</td>
1490</tr>
1491
1492<tr>
1493<td width="30%" class="tabledata">H7A-C7-H7B</td>
1494<td width="20%" class="tabledata">108.6</td>
1495<td width="30%" class="tabledata">O2-N1-O1</td>
1496<td width="20%" class="tabledata">121.3�(…

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