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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&author_name=Zheng,%20L.-M."> 56L.-M. Zheng</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Wei,%20X."> 57X. Wei</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Peng,%20X.-R."> 58X.-R. Peng</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Zeng,%20J.-P."> 59J.-P. Zeng</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&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 & 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 & 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> 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> 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> 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> 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> > <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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