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  34<h1 class="suptitle">supplementary materials</h1>
  35
  36<br/>
  37<div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./bi2319.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2319sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2319sup1&amp;Qmime=cif">
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  40
  41<p class="scheme"><img src="./bi2319contents.gif" alt="bi2319 scheme"/></p>
  42
  43<div class="bibline">
  44<p><i>Acta Cryst.</i> (2008). E<b>64</b>,
  45o2488-o2489����[ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808039548">doi:10.1107/S1600536808039548</a>
  46]</p>
  47</div>
  48
  49<h3>Ethyl
  504-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
  51monohydrate</h3>
  52
  53<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Das,%20U.">
  54U. Das</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Chheda,%20S.B.">
  55S. B. Chheda</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Pednekar,%20S.R.">
  56S. R. Pednekar</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Karambelkar,%20N.P.">
  57N. P. Karambelkar</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Guru%20Row,%20T.N.">
  58T. N. . Guru Row</a></h3>
  59
  60<div class="abstract"><a id="abstract" name="abstract"/> 
  61
  62<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
  63</div>
  64
  65<!-- endheading2div -->
  66<p>There are three formula units in the asymmetric unit of the
  67title compound, C<span class="inf"><sub>14</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>�H<span class="inf"><sub>2</sub></span>O. Molecules are linked by N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O
  68hydrogen bonds into dimers with the common <span class="it"><i>R</i></span><span class="inf"><sub>2</sub></span><span class="sup"><sup>2</sup></span>(8) graph-set motif. Between dimers,
  69single N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds are formed
  70between the other N-H group of each pyrimidine ring and the
  71hydroxyl groups. The water molecules accept O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds
  72from the hydroxyl groups and donate hydrogen bonds to the ester
  73groups.</p>
  74</div>
  75
  76<!-- endabstractdiv -->
  77<div class="contentslist">
  78<ul>
  79<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
  80
  81<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
  82
  83<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
  84
  85<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
  86
  87<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
  88
  89<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
  90
  91<li><a title="(I)" href="#chemicalname1">Ethyl
  924-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
  93monohydrate</a> 
  94
  95<ul>
  96<li><a title="Crystal data" href="#crystaldata1">Crystal
  97data</a></li>
  98
  99<li><a title="Data collection" href="#datacollection1">Data
 100collection</a></li>
 101
 102<li><a title="Refinement data" href="#refinementdata1">Refinement
 103data</a></li>
 104
 105<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 106
 107<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
 108coordinates</a></li>
 109
 110<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 111
 112<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 113
 114<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 115
 116<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 117</ul>
 118</li>
 119
 120<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 121
 122<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 123</ul>
 124</div>
 125
 126<!-- endcontentslistdiv -->
 127<div class="comment"><a id="comment" name="comment"/> 
 128
 129<div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 130</div>
 131
 132<!-- endheading2div -->
 133<p>Heterocyclic compounds containing the pyrimidine subunit have
 134been found to have strong bioactivity especially as calcium
 135antagonists. In addition, some of these compounds have also been
 136found to exhibit antihypertensive, antiviral, anti-tumor,
 137antibacterial and anti-inflammatory activity. They can also be
 138potentially used in prevention of coronary artery spasm (Kappe,
 1392000). The title compound has been synthesized using a Biginelli
 140reaction (Biginelli, 1891), a century-old multi-component reaction
 141(MCR) used to design alkaloids with dihydropyrimidine cores (List,
 1422006; Mabry &amp; Ganem, 2006).</p>
 143
 144<p>The compound crystallizes in space group
 145<i>P</i>2<sub>1</sub>/<i>c</i> with an unusual <i>Z</i> value of
 14612. A search of the Cambridge Structural Database (CSD) yielded
 147only 275 structures having <i>Z</i> = 12, which is less than 0.5%
 148of the 75,822 <i>P</i>2<sub>1</sub>/<i>c</i> structures. In each
 149molecule in the asymmetric unit (Fig. 1), the tetrahydropyrimidine
 150ring adopts a twist boat conformation [C29-N2-C30-C24 =
 151-13.09�, C8-N4-C23-C32 = -14.55�, C38-N6-C33-C37 =
 15214.90�, C29-N1-C9-C24 = -21.8�, C8-N3-C34-C32 =
 153-31.09�, C38-N5-C52-C37 = 28.07�]. The C-N bond lengths
 154in the tetrahydropyrimidine ring (1.327�(3) to 1.473�(3)
 155�) are in accordance with those in similar structures. The
 156mean plane of the pyrimidine ring is nearly perpendicular to the
 157phenyl ring [C37-C52-N5 = 110.05�, C14-C34-N3 = 110.25�,
 158C18-C9-N1 = 110.38�].</p>
 159
 160<p>The structure contains extensive intermolecular
 161N-H���O hydrogen bonding (see Table). Atom N2 acts
 162as a hydrogen-bond donor to O2 to form a centrosymmetric dimer
 163centered at (1/2,1/2,1/2) with the common
 164<i>R</i><sub>2</sub><sup>2</sup>(8) graph-set motif. Atom N6 acts
 165as a hydrogen-bond donor to O6 and N4 acts as a donor to O10 to
 166form another dimeric <i>R</i><sub>2</sub><sup>2</sup>(8) motif.
 167However, such <i>R</i><sub>2</sub><sup>2</sup>(8) motifs are not
 168generated <i>via</i> N1, N3 and N5. Instead, these N atoms form
 169single N-H���O hydrogen bonds to hydroxyl groups: N1
 170to O5, N3 to O9 and N5 to O1.</p>
 171</div>
 172
 173<!-- endcommentdiv -->
 174<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
 175
 176<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 177</div>
 178
 179<!-- endheading2div -->
 180<p>For background literature concerning pyrimidine compounds and
 181for synthesis details, see: Kappe (2000); Biginelli (1891); List
 182(2006); Mabry &amp; Ganem (2006).</p>
 183</div>
 184
 185<!-- endrelatedliteraturediv -->
 186<div class="experimental"><a id="experimental" name="experimental"/> 
 187
 188<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 189</div>
 190
 191<!-- endheading2div -->
 192<p>4-Hydroxybenzaldehyde (0.01 mol), ethyl acetoacetate (0.01 mol),
 193urea (0.02 mol) and <i>p</i>-TSA (0.002 mol) were ground for 4-5
 194min using a mortar and pestle. The initial syrupy reaction mixture
 195solidified within 15 min. The solid was filtered, washed and
 196recrystallized from a water-acetic acid mixture (yield 95%, m.p.
 197509-511 K).</p>
 198
 199<p><sup>1</sup>H NMR (DMSO):<span style="font-family:Times">?</span> 6.66 (<i>d</i>, 2H), 7.02
 200(<i>d</i>, 2H), 1.07 (<i>t</i>, 2H), 3.98 (<i>q</i>, 2 H), 2.23
 201(<i>s</i>, 3 H), 5.08 (<i>s</i>, 1 H), 7.58 (<i>s</i>, 1H), 9.08
 202(<i>s</i>, 1H), 9.30 (<i>s</i>, 1H).</p>
 203</div>
 204
 205<!-- endexperimentaldiv -->
 206<div class="refinement"><a id="refinement" name="refinement"/> 
 207
 208<div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 209</div>
 210
 211<!-- endheading2div -->
 212<p>H atoms bound to C atoms were placed geometrically and allowed
 213to ride during subsequent refinement with C-H =
 2140.93�(3)-0.98�(3) � and <i>U</i><sub>iso</sub>(H) =
 2151.2 or 1.5 <i>U</i><sub>eq</sub>(C). H atoms of the hydroxyl groups
 216were placed geometrically with C-H = 0.82 � and allowed to
 217rotate around the C-O bond with <i>U</i><sub>iso</sub>(H) = 1.5
 218<i>U</i><sub>eq</sub>(O). H atoms of the water molecules were
 219located in difference Fourier maps and refined freely with
 220isotropic displacement parameters.</p>
 221</div>
 222
 223<!-- endrefinementdiv -->
 224<div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
 225
 226<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 227</div>
 228
 229<!-- endheading2div -->
 230<p>Data collection: <i>SMART</i> (Bruker, 2004); cell refinement:
 231<i>SAINT</i> (Bruker, 2004); data reduction: <i>SAINT</i> (Bruker,
 2322004); program(s) used to solve structure: <i>SHELXS97</i>
 233(Sheldrick, 2008); program(s) used to refine structure:
 234<i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>ORTEP-3
 235for Windows</i> (Farrugia, 1999) and <i>CAMERON</i> (Watkin <i>et
 236al.</i>, 1993); software used to prepare material for publication:
 237<i>PLATON</i> (Spek, 2003).</p>
 238</div>
 239
 240<!-- endcomputingdetailsdiv -->
 241<div class="schemes"><a href="./bi2319scheme1.gif"/></div>
 242
 243<!-- endschemesdiv -->
 244<div class="figures"><a id="figures" name="figures"/> 
 245
 246<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 247</div>
 248
 249<!-- endheading2div -->
 250<table style="table-layout:fixed" width="100%" class="nodecs">
 251<colgroup span="2">
 252<col width="110"/>
 253<col/></colgroup>
 254
 255<tr>
 256<td class="nodecs" align="center" width="110"><a href="./bi2319fig1.html"><img width="100" src="./bi2319fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
 257<td class="nodecs" valign="middle">Fig. 1. The asymmetric unit of
 258the title compound with displacement ellipsoids drawn at the 50%
 259probability level. H atoms are omitted. </td>
 260</tr>
 261
 262<tr>
 263<td class="nodecs" align="center" width="110"><a href="./bi2319fig2.html"><img width="100" src="./bi2319fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
 264<td class="nodecs" valign="middle">Fig. 2. Partial packing diagram
 265showing the <i>R</i><sub>2</sub><sup>2</sup>(8) motifs formed by
 266N-H���O hydrogen bonds. </td>
 267</tr>
 268</table>
 269</div>
 270
 271<!-- endfiguresdiv -->
 272<div class="datablock1">
 273<div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Ethyl
 2744-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
 275monohydrate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 276</div>
 277
 278<!-- endheading2div -->
 279<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 280<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 281<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 282<colgroup span="2">
 283<col width="50%"/>
 284<col width="50%"/></colgroup>
 285
 286<tr>
 287<td width="50%" class="tabledata">
 288C<sub>14</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub>�H<sub>2</sub>O</td>
 289<td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
 2901872</td>
 291</tr>
 292
 293<tr>
 294<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 295294.30</td>
 296<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.364 Mg
 297m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 298</tr>
 299
 300<tr>
 301<td width="50%" class="tabledata">Monoclinic,
 302<i>P</i>2<sub>1</sub>/<i>c</i></td>
 303<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
 304<span style="font-family:Times">?</span> = 0.71073 �</td>
 305</tr>
 306
 307<tr>
 308<td width="50%" class="tabledata">Hall symbol: -P 2ybc</td>
 309<td width="50%" class="tabledata">Cell parameters from 1328
 310reflections</td>
 311</tr>
 312
 313<tr>
 314<td width="50%" class="tabledata"><i>a</i> = 11.1583 (15)
 315</td>
 316<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 1.8-26.0�</td>
 317</tr>
 318
 319<tr>
 320<td width="50%" class="tabledata"><i>b</i> = 17.773 (2) �</td>
 321<td width="50%" class="tabledata">� = 0.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 322</tr>
 323
 324<tr>
 325<td width="50%" class="tabledata"><i>c</i> = 21.686 (3) �</td>
 326<td width="50%" class="tabledata"><i>T</i> = 292 (2) K</td>
 327</tr>
 328
 329<tr>
 330<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 91.448 (2)�</td>
 331<td width="50%" class="tabledata">Lath, colourless</td>
 332</tr>
 333
 334<tr>
 335<td width="50%" class="tabledata"><i>V</i> = 4299.3 (10)
 336<sup>3</sup></td>
 337<td width="50%" class="tabledata">0.50 � 0.20 � 0.10
 338mm</td>
 339</tr>
 340
 341<tr>
 342<td width="50%" class="tabledata"><i>Z</i> = 12</td>
 343<td width="50%" class="tabledata"/>
 344</tr>
 345</table>
 346
 347<!-- endtabledatatable -->
 348</div>
 349
 350<!-- endtablewrapcrystaldatalongdiv -->
 351<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 352collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 353<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 354<colgroup span="2">
 355<col width="50%"/>
 356<col width="50%"/></colgroup>
 357
 358<tr>
 359<td width="50%" class="tabledata">Bruker SMART APEX CCD<br/>
 360diffractometer</td>
 361<td width="50%" class="tabledata">8419 independent reflections</td>
 362</tr>
 363
 364<tr>
 365<td width="50%" class="tabledata">Radiation source: fine-focus
 366sealed tube</td>
 367<td width="50%" class="tabledata">3947 reflections with <i>I</i>
 368&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 369</tr>
 370
 371<tr>
 372<td width="50%" class="tabledata">Monochromator: graphite</td>
 373<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 3740.083</td>
 375</tr>
 376
 377<tr>
 378<td width="50%" class="tabledata"><i>T</i> = 292(2) K</td>
 379<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
 38026.0�</td>
 381</tr>
 382
 383<tr>
 384<td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
 385<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
 3861.8�</td>
 387</tr>
 388
 389<tr>
 390<td width="50%" class="tabledata">Absorption correction:
 391multi-scan<br/>
 392(SADABS; Sheldrick, 1996)</td>
 393<td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>13?13</td>
 394</tr>
 395
 396<tr>
 397<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.906,
 398<i>T</i><sub>max</sub> = 0.990</td>
 399<td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>20?21</td>
 400</tr>
 401
 402<tr>
 403<td width="50%" class="tabledata">33204 measured reflections</td>
 404<td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>26?26</td>
 405</tr>
 406</table>
 407
 408<!-- endtabledatatable -->
 409</div>
 410
 411<!-- endtablewrapdatacollectionlongdiv -->
 412<div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 413<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 414<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 415<colgroup span="2">
 416<col width="50%"/>
 417<col width="50%"/></colgroup>
 418
 419<tr>
 420<td width="50%" class="tabledata">Refinement on
 421<i>F</i><sup>2</sup></td>
 422<td width="50%" class="tabledata">Secondary atom site location:
 423difference Fourier map</td>
 424</tr>
 425
 426<tr>
 427<td width="50%" class="tabledata">Least-squares matrix: full</td>
 428<td width="50%" class="tabledata">Hydrogen site location: inferred
 429from neighbouring sites</td>
 430</tr>
 431
 432<tr>
 433<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 434&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 4350.054</td>
 436<td width="50%" class="tabledata">H atoms treated by a mixture
 437of<br/>
 438 independent and constrained refinement</td>
 439</tr>
 440
 441<tr>
 442<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 4430.138</td>
 444<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>
 4452</sup>) + (0.0537<i>P</i>)<sup>2</sup> + 0.2183<i>P</i>]<br/>
 446where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
 4472<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
 448</tr>
 449
 450<tr>
 451<td width="50%" class="tabledata"><i>S</i> = 0.90</td>
 452<td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.048</td>
 453</tr>
 454
 455<tr>
 456<td width="50%" class="tabledata">8419 reflections</td>
 457<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.19 e
 458<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 459</tr>
 460
 461<tr>
 462<td width="50%" class="tabledata">601 parameters</td>
 463<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 464</tr>
 465
 466<tr>
 467<td width="50%" class="tabledata">Primary atom site location:
 468structure-invariant direct methods</td>
 469<td width="50%" class="tabledata">Extinction correction: none</td>
 470</tr>
 471</table>
 472
 473<!-- endtabledatatable -->
 474</div>
 475
 476<!-- endtablewraprefinementdatalongdiv -->
 477<div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
 478<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 479<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 480<colgroup span="2">
 481<col width="50%"/>
 482<col width="50%"/></colgroup>
 483
 484<tr>
 485<td width="50%" class="tabledata">
 486C<sub>14</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub>�H<sub>2</sub>O</td>
 487<td width="50%" class="tabledata"><i>V</i> = 4299.3 (10)
 488<sup>3</sup></td>
 489</tr>
 490
 491<tr>
 492<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
 493294.30</td>
 494<td width="50%" class="tabledata"><i>Z</i> = 12</td>
 495</tr>
 496
 497<tr>
 498<td width="50%" class="tabledata">Monoclinic,
 499<i>P</i>2<sub>1</sub>/<i>c</i></td>
 500<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
 501</tr>
 502
 503<tr>
 504<td width="50%" class="tabledata"><i>a</i> = 11.1583 (15)
 505</td>
 506<td width="50%" class="tabledata">� = 0.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
 507</tr>
 508
 509<tr>
 510<td width="50%" class="tabledata"><i>b</i> = 17.773 (2) �</td>
 511<td width="50%" class="tabledata"><i>T</i> = 292 (2) K</td>
 512</tr>
 513
 514<tr>
 515<td width="50%" class="tabledata"><i>c</i> = 21.686 (3) �</td>
 516<td width="50%" class="tabledata">0.50 � 0.20 � 0.10
 517mm</td>
 518</tr>
 519
 520<tr>
 521<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 91.448 (2)�</td>
 522<td width="50%" class="tabledata"/>
 523</tr>
 524</table>
 525
 526<!-- endtabledatatable -->
 527</div>
 528
 529<!-- endtablewrapcrystaldatashortdiv -->
 530<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
 531collection</span><!-- 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">Bruker SMART APEX CCD<br/>
 539diffractometer</td>
 540<td width="50%" class="tabledata">8419 independent reflections</td>
 541</tr>
 542
 543<tr>
 544<td width="50%" class="tabledata">Absorption correction:
 545multi-scan<br/>
 546(SADABS; Sheldrick, 1996)</td>
 547<td width="50%" class="tabledata">3947 reflections with <i>I</i>
 548&gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
 549</tr>
 550
 551<tr>
 552<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.906,
 553<i>T</i><sub>max</sub> = 0.990</td>
 554<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
 5550.083</td>
 556</tr>
 557
 558<tr>
 559<td width="50%" class="tabledata">33204 measured reflections</td>
 560<td width="50%" class="tabledata"/>
 561</tr>
 562</table>
 563
 564<!-- endtabledatatable -->
 565</div>
 566
 567<!-- endtablewrapdatacollectionshortdiv -->
 568<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
 569<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 570<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
 571<colgroup span="2">
 572<col width="50%"/>
 573<col width="50%"/></colgroup>
 574
 575<tr>
 576<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
 577&gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
 5780.054</td>
 579<td width="50%" class="tabledata">601 parameters</td>
 580</tr>
 581
 582<tr>
 583<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
 5840.138</td>
 585<td width="50%" class="tabledata">H atoms treated by a mixture
 586of<br/>
 587 independent and constrained refinement</td>
 588</tr>
 589
 590<tr>
 591<td width="50%" class="tabledata"><i>S</i> = 0.90</td>
 592<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.19 e
 593<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 594</tr>
 595
 596<tr>
 597<td width="50%" class="tabledata">8419 reflections</td>
 598<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
 599</tr>
 600</table>
 601
 602<!-- endtabledatatable -->
 603</div>
 604
 605<!-- endtablewraprefinementdatashortdiv -->
 606<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
 607details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 608<table style="table-layout:fixed" width="100%" class="tabledata">
 609<tr>
 610<td class="tabledata">
 611<p><b>Geometry</b>. Bond distances, angles <i>etc</i>. have been
 612calculated using the rounded fractional coordinates. All su's
 613are estimated from the variances of the (full) variance-covariance
 614matrix. The cell e.s.d.'s are taken into account in the
 615estimation of distances, angles and torsion angles</p>
 616</td>
 617</tr>
 618
 619<tr>
 620<td class="tabledata">
 621<p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
 622ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
 623goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
 624conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
 625<i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
 626threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
 627used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
 628not relevant to the choice of reflections for refinement.
 629<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
 630about twice as large as those based on <i>F</i>, and <i>R</i>-
 631factors based on ALL data will be even larger.</p>
 632</td>
 633</tr>
 634</table>
 635</div>
 636
 637<!-- endspecialdetailsdiv -->
 638<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
 639equivalent isotropic displacement parameters
 640(�<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
 641<!-- endtoplinkspan -->
 642<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
 643<tr>
 644<td class="tabledata"/>
 645<td class="tabledata"><i>x</i></td>
 646<td class="tabledata"><i>y</i></td>
 647<td class="tabledata"><i>z</i></td>
 648<td class="tabledata">
 649<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
 650<td class="tabledata"/>
 651</tr>
 652
 653<tr>
 654<td class="tabledata">O1</td>
 655<td class="tabledata">0.33773 (18)</td>
 656<td class="tabledata">0.41538 (12)</td>
 657<td class="tabledata">0.11596 (8)</td>
 658<td class="tabledata">0.0621 (8)</td>
 659<td class="tabledata"/>
 660</tr>
 661
 662<tr>
 663<td class="tabledata">O2</td>
 664<td class="tabledata">0.57587 (15)</td>
 665<td class="tabledata">0.42885 (10)</td>
 666<td class="tabledata">0.45666 (8)</td>
 667<td class="tabledata">0.0497 (7)</td>
 668<td class="tabledata"/>
 669</tr>
 670
 671<tr>
 672<td class="tabledata">O3</td>
 673<td class="tabledata">0.02224 (16)</td>
 674<td class="tabledata">0.37128 (12)</td>
 675<td class="tabledata">0.41500 (9)</td>
 676<td class="tabledata">0.0719 (9)</td>
 677<td class="tabledata"/>
 678</tr>
 679
 680<tr>
 681<td class="tabledata">O4</td>
 682<td class="tabledata">0.11134 (15)</td>
 683<td class="tabledata">0.28500 (11)</td>
 684<td class="tabledata">0.35739 (8)</td>
 685<td class="tabledata">0.0557 (7)</td>
 686<td class="tabledata"/>
 687</tr>
 688
 689<tr>
 690<td class="tabledata">N1</td>
 691<td class="tabledata">0.45115 (16)</td>
 692<td class="tabledata">0.35440 (12)</td>
 693<td class="tabledata">0.39975 (9)</td>
 694<td class="tabledata">0.0422 (8)</td>
 695<td class="tabledata"/>
 696</tr>
 697
 698<tr>
 699<td class="tabledata">N2</td>
 700<td class="tabledata">0.37628 (18)</td>
 701<td class="tabledata">0.45170 (12)</td>
 702<td class="tabledata">0.45626 (9)</td>
 703<td class="tabledata">0.0458 (8)</td>
 704<td class="tabledata"/>
 705</tr>
 706
 707<tr>
 708<td class="tabledata">C9</td>
 709<td class="tabledata">0.3345 (2)</td>
 710<td class="tabledata">0.33601 (14)</td>
 711<td class="tabledata">0.37022 (11)</td>
 712<td class="tabledata">0.0389 (9)</td>
 713<td class="tabledata"/>
 714</tr>
 715
 716<tr>
 717<td class="tabledata">C18</td>
 718<td class="tabledata">0.3331 (2)</td>
 719<td class="tabledata">0.35869 (14)</td>
 720<td class="tabledata">0.30237 (11)</td>
 721<td class="tabledata">0.0367 (9)</td>
 722<td class="tabledata"/>
 723</tr>
 724
 725<tr>
 726<td class="tabledata">C24</td>
 727<td class="tabledata">0.2357 (2)</td>
 728<td class="tabledata">0.37138 (15)</td>
 729<td class="tabledata">0.40681 (11)</td>
 730<td class="tabledata">0.0391 (9)</td>
 731<td class="tabledata"/>
 732</tr>
 733
 734<tr>
 735<td class="tabledata">C27</td>
 736<td class="tabledata">0.2886 (2)</td>
 737<td class="tabledata">0.42710 (15)</td>
 738<td class="tabledata">0.28185 (12)</td>
 739<td class="tabledata">0.0425 (10)</td>
 740<td class="tabledata"/>
 741</tr>
 742
 743<tr>
 744<td class="tabledata">C29</td>
 745<td class="tabledata">0.4734 (2)</td>
 746<td class="tabledata">0.41183 (15)</td>
 747<td class="tabledata">0.43768 (11)</td>
 748<td class="tabledata">0.0400 (10)</td>
 749<td class="tabledata"/>
 750</tr>
 751
 752<tr>
 753<td class="tabledata">C30</td>
 754<td class="tabledata">0.2591 (2)</td>
 755<td class="tabledata">0.42843 (15)</td>
 756<td class="tabledata">0.44647 (11)</td>
 757<td class="tabledata">0.0407 (10)</td>
 758<td class="tabledata"/>
 759</tr>
 760
 761<tr>
 762<td class="tabledata">C35</td>
 763<td class="tabledata">0.3341 (2)</td>
 764<td class="tabledata">0.39763 (17)</td>
 765<td class="tabledata">0.17742 (12)</td>
 766<td class="tabledata">0.0452 (10)</td>
 767<td class="tabledata"/>
 768</tr>
 769
 770<tr>
 771<td class="tabledata">C36</td>
 772<td class="tabledata">0.2889 (2)</td>
 773<td class="tabledata">0.44681 (15)</td>
 774<td class="tabledata">0.22048 (12)</td>
 775<td class="tabledata">0.0447 (10)</td>
 776<td class="tabledata"/>
 777</tr>
 778
 779<tr>
 780<td class="tabledata">C41</td>
 781<td class="tabledata">0.1130 (2)</td>
 782<td class="tabledata">0.34506 (17)</td>
 783<td class="tabledata">0.39467 (12)</td>
 784<td class="tabledata">0.0469 (10)</td>
 785<td class="tabledata"/>
 786</tr>
 787
 788<tr>
 789<td class="tabledata">C43</td>
 790<td class="tabledata">0.3778 (2)</td>
 791<td class="tabledata">0.31030 (15)</td>
 792<td class="tabledata">0.25840 (12)</td>
 793<td class="tabledata">0.0461 (10)</td>
 794<td class="tabledata"/>
 795</tr>
 796
 797<tr>
 798<td class="tabledata">C51</td>
 799<td class="tabledata">0.3789 (2)</td>
 800<td class="tabledata">0.32967 (16)</td>
 801<td class="tabledata">0.19670 (12)</td>
 802<td class="tabledata">0.0511 (11)</td>
 803<td class="tabledata"/>
 804</tr>
 805
 806<tr>
 807<td class="tabledata">C58</td>
 808<td class="tabledata"><span style="font-family:Times">?</span>0.0060 (2)</td>
 809<td class="tabledata">0.25637 (19)</td>
 810<td class="tabledata">0.33819 (14)</td>
 811<td class="tabledata">0.0726 (13)</td>
 812<td class="tabledata"/>
 813</tr>
 814
 815<tr>
 816<td class="tabledata">C59</td>
 817<td class="tabledata">0.1717 (2)</td>
 818<td class="tabledata">0.47050 (15)</td>
 819<td class="tabledata">0.48439 (12)</td>
 820<td class="tabledata">0.0564 (11)</td>
 821<td class="tabledata"/>
 822</tr>
 823
 824<tr>
 825<td class="tabledata">C63</td>
 826<td class="tabledata">0.0100 (3)</td>
 827<td class="tabledata">0.19780 (19)</td>
 828<td class="tabledata">0.29252 (17)</td>
 829<td class="tabledata">0.0982 (16)</td>
 830<td class="tabledata"/>
 831</tr>
 832
 833<tr>
 834<td class="tabledata">O5</td>
 835<td class="tabledata">0.66400 (17)</td>
 836<td class="tabledata">0.25970 (11)</td>
 837<td class="tabledata">0.36851 (8)</td>
 838<td class="tabledata">0.0604 (8)</td>
 839<td class="tabledata"/>
 840</tr>
 841
 842<tr>
 843<td class="tabledata">O6</td>
 844<td class="tabledata">0.43755 (14)</td>
 845<td class="tabledata">0.22711 (11)</td>
 846<td class="tabledata">0.03821 (8)</td>
 847<td class="tabledata">0.0521 (7)</td>
 848<td class="tabledata"/>
 849</tr>
 850
 851<tr>
 852<td class="tabledata">O7</td>
 853<td class="tabledata">0.99348 (15)</td>
 854<td class="tabledata">0.17389 (11)</td>
 855<td class="tabledata">0.07701 (9)</td>
 856<td class="tabledata">0.0656 (8)</td>
 857<td class="tabledata"/>
 858</tr>
 859
 860<tr>
 861<td class="tabledata">O8</td>
 862<td class="tabledata">0.90818 (14)</td>
 863<td class="tabledata">0.09252 (10)</td>
 864<td class="tabledata">0.14113 (8)</td>
 865<td class="tabledata">0.0464 (7)</td>
 866<td class="tabledata"/>
 867</tr>
 868
 869<tr>
 870<td class="tabledata">N3</td>
 871<td class="tabledata">0.56592 (16)</td>
 872<td class="tabledata">0.15289 (12)</td>
 873<td class="tabledata">0.09325 (9)</td>
 874<td class="tabledata">0.0402 (8)</td>
 875<td class="tabledata"/>
 876</tr>
 877
 878<tr>
 879<td class="tabledata">N4</td>
 880<td class="tabledata">0.63647 (17)</td>
 881<td class="tabledata">0.25030 (12)</td>
 882<td class="tabledata">0.03655 (9)</td>
 883<td class="tabledata">0.0458 (8)</td>
 884<td class="tabledata"/>
 885</tr>
 886
 887<tr>
 888<td class="tabledata">C8</td>
 889<td class="tabledata">0.5406 (2)</td>
 890<td class="tabledata">0.21040 (15)</td>
 891<td class="tabledata">0.05610 (11)</td>
 892<td class="tabledata">0.0392 (10)</td>
 893<td class="tabledata"/>
 894</tr>
 895
 896<tr>
 897<td class="tabledata">C14</td>
 898<td class="tabledata">0.67912 (19)</td>
 899<td class="tabledata">0.17523 (14)</td>
 900<td class="tabledata">0.19033 (11)</td>
 901<td class="tabledata">0.0340 (9)</td>
 902<td class="tabledata"/>
 903</tr>
 904
 905<tr>
 906<td class="tabledata">C17</td>
 907<td class="tabledata">0.9035 (2)</td>
 908<td class="tabledata">0.14900 (16)</td>
 909<td class="tabledata">0.09962 (12)</td>
 910<td class="tabledata">0.0424 (10)</td>
 911<td class="tabledata"/>
 912</tr>
 913
 914<tr>
 915<td class="tabledata">C23</td>
 916<td class="tabledata">0.7551 (2)</td>
 917<td class="tabledata">0.22858 (15)</td>
 918<td class="tabledata">0.04565 (11)</td>
 919<td class="tabledata">0.0410 (10)</td>
 920<td class="tabledata"/>
 921</tr>
 922
 923<tr>
 924<td class="tabledata">C26</td>
 925<td class="tabledata">0.6355 (2)</td>
 926<td class="tabledata">0.13308 (15)</td>
 927<td class="tabledata">0.23857 (11)</td>
 928<td class="tabledata">0.0434 (10)</td>
 929<td class="tabledata"/>
 930</tr>
 931
 932<tr>
 933<td class="tabledata">C31</td>
 934<td class="tabledata">0.6696 (2)</td>
 935<td class="tabledata">0.23365 (16)</td>
 936<td class="tabledata">0.30919 (12)</td>
 937<td class="tabledata">0.0426 (10)</td>
 938<td class="tabledata"/>
 939</tr>
 940
 941<tr>
 942<td class="tabledata">C32</td>
 943<td class="tabledata">0.7804 (2)</td>
 944<td class="tabledata">0.17388 (14)</td>
 945<td class="tabledata">0.08680 (11)</td>
 946<td class="tabledata">0.0366 (9)</td>
 947<td class="tabledata"/>
 948</tr>
 949
 950<tr>
 951<td class="tabledata">C34</td>
 952<td class="tabledata">0.6820 (2)</td>
 953<td class="tabledata">0.14156 (14)</td>
 954<td class="tabledata">0.12561 (10)</td>
 955<td class="tabledata">0.0368 (9)</td>
 956<td class="tabledata"/>
 957</tr>
 958
 959<tr>
 960<td class="tabledata">C39</td>
 961<td class="tabledata">0.7103 (2)</td>
 962<td class="tabledata">0.27746 (15)</td>
 963<td class="tabledata">0.26171 (12)</td>
 964<td class="tabledata">0.0451 (10)</td>
 965<td class="tabledata"/>
 966</tr>
 967
 968<tr>
 969<td class="tabledata">C47</td>
 970<td class="tabledata">1.0265 (2)</td>
 971<td class="tabledata">0.06549 (16)</td>
 972<td class="tabledata">0.15924 (12)</td>
 973<td class="tabledata">0.0519 (10)</td>
 974<td class="tabledata"/>
 975</tr>
 976
 977<tr>
 978<td class="tabledata">C48</td>
 979<td class="tabledata">0.7151 (2)</td>
 980<td class="tabledata">0.24819 (14)</td>
 981<td class="tabledata">0.20283 (11)</td>
 982<td class="tabledata">0.0416 (10)</td>
 983<td class="tabledata"/>
 984</tr>
 985
 986<tr>
 987<td class="tabledata">C55</td>
 988<td class="tabledata">0.8393 (2)</td>
 989<td class="tabledata">0.27145 (16)</td>
 990<td class="tabledata">0.00655 (11)</td>
 991<td class="tabledata">0.0544 (10)</td>
 992<td class="tabledata"/>
 993</tr>
 994
 995<tr>
 996<td class="tabledata">C57</td>
 997<td class="tabledata">0.6307 (2)</td>
 998<td class="tabledata">0.16154 (16)</td>
 999<td class="tabledata">0.29722 (12)</td>
1000<td class="tabledata">0.0484 (11)</td>
1001<td class="tabledata"/>
1002</tr>
1003
1004<tr>
1005<td class="tabledata">C62</td>
1006<td class="tabledata">1.0128 (3)</td>
1007<td class="tabledata">0.01022 (16)</td>
1008<td class="tabledata">0.21043 (14)</td>
1009<td class="tabledata">0.0651 (11)</td>
1010<td class="tabledata"/>
1011</tr>
1012
1013<tr>
1014<td class="tabledata">O9</td>
1015<td class="tabledata">0.35723 (18)</td>
1016<td class="tabledata">0.05785 (11)</td>
1017<td class="tabledata">0.14122 (8)</td>
1018<td class="tabledata">0.0603 (8)</td>
1019<td class="tabledata"/>
1020</tr>
1021
1022<tr>
1023<td class="tabledata">O10</td>
1024<td class="tabledata">0.58206 (15)</td>
1025<td class="tabledata">0.11471 (10)</td>
1026<td class="tabledata">0.47033 (8)</td>
1027<td class="tabledata">0.0522 (7)</td>
1028<td class="tabledata"/>
1029</tr>
1030
1031<tr>
1032<td class="tabledata">O11</td>
1033<td class="tabledata">0.02324 (17)</td>
1034<td class="tabledata">0.06082 (12)</td>
1035<td class="tabledata">0.43805 (10)</td>
1036<td class="tabledata">0.0759 (9)</td>
1037<td class="tabledata"/>
1038</tr>
1039
1040<tr>
1041<td class="tabledata">O12</td>
1042<td class="tabledata">0.10976 (14)</td>
1043<td class="tabledata"><span style="font-family:Times">?</span>0.03730 (11)</td>
1044<td class="tabledata">0.39298 (8)</td>
1045<td class="tabledata">0.0509 (7)</td>
1046<td class="tabledata"/>
1047</tr>
1048
1049<tr>
1050<td class="tabledata">N5</td>
1051<td class="tabledata">0.45147 (17)</td>
1052<td class="tabledata">0.03034 (12)</td>
1053<td class="tabledata">0.42832 (9)</td>
1054<td class="tabledata">0.0443 (8)</td>
1055<td class="tabledata"/>
1056</tr>
1057
1058<tr>
1059<td class="tabledata">N6</td>
1060<td class="tabledata">0.38344 (17)</td>
1061<td class="tabledata">0.14147 (12)</td>
1062<td class="tabledata">0.46649 (9)</td>
1063<td class="tabledata">0.0440 (8)</td>
1064<td class="tabledata"/>
1065</tr>
1066
1067<tr>
1068<td class="tabledata">C22</td>
1069<td class="tabledata">0.3837 (2)</td>
1070<td class="tabledata"><span style="font-family:Times">?</span>0.01916 (16)</td>
1071<td class="tabledata">0.22853 (13)</td>
1072<td class="tabledata">0.0488 (11)</td>
1073<td class="tabledata"/>
1074</tr>
1075
1076<tr>
1077<td class="tabledata">C25</td>
1078<td class="tabledata">0.3366 (2)</td>
1079<td class="tabledata">0.02517 (15)</td>
1080<td class="tabledata">0.33034 (11)</td>
1081<td class="tabledata">0.0369 (9)</td>
1082<td class="tabledata"/>
1083</tr>
1084
1085<tr>
1086<td class="tabledata">C33</td>
1087<td class="tabledata">0.2636 (2)</td>
1088<td class="tabledata">0.11928 (15)</td>
1089<td class="tabledata">0.46115 (11)</td>
1090<td class="tabledata">0.0411 (10)</td>
1091<td class="tabledata"/>
1092</tr>
1093
1094<tr>
1095<td class="tabledata">C37</td>
1096<td class="tabledata">0.2370 (2)</td>
1097<td class="tabledata">0.05563 (15)</td>
1098<td class="tabledata">0.43094 (11)</td>
1099<td class="tabledata">0.0406 (9)</td>
1100<td class="tabledata"/>
1101</tr>
1102
1103<tr>
1104<td class="tabledata">C38</td>
1105<td class="tabledata">0.4785 (2)</td>
1106<td class="tabledata">0.09551 (16)</td>
1107<td class="tabledata">0.45504 (11)</td>
1108<td class="tabledata">0.0410 (10)</td>
1109<td class="tabledata"/>
1110</tr>
1111
1112<tr>
1113<td class="tabledata">C42</td>
1114<td class="tabledata">0.3491 (2)</td>
1115<td class="tabledata">0.04858 (17)</td>
1116<td class="tabledata">0.20369 (12)</td>
1117<td class="tabledata">0.0449 (10)</td>
1118<td class="tabledata"/>
1119</tr>
1120
1121<tr>
1122<td class="tabledata">C44</td>
1123<td class="tabledata">0.3102 (2)</td>
1124<td class="tabledata">0.10538 (15)</td>
1125<td class="tabledata">0.24164 (12)</td>
1126<td class="tabledata">0.0442 (10)</td>
1127<td class="tabledata"/>
1128</tr>
1129
1130<tr>
1131<td class="tabledata">C49</td>
1132<td class="tabledata">0.3046 (2)</td>
1133<td class="tabledata">0.09334 (15)</td>
1134<td class="tabledata">0.30425 (12)</td>
1135<td class="tabledata">0.0420 (10)</td>
1136<td class="tabledata"/>
1137</tr>
1138
1139<tr>
1140<td class="tabledata">C52</td>
1141<td class="tabledata">0.3344 (2)</td>
1142<td class="tabledata">0.01124 (15)</td>
1143<td class="tabledata">0.39965 (11)</td>
1144<td class="tabledata">0.0386 (9)</td>
1145<td class="tabledata"/>
1146</tr>
1147
1148<tr>
1149<td class="tabledata">C53</td>
1150<td class="tabledata">0.1136 (2)</td>
1151<td class="tabledata">0.02892 (17)</td>
1152<td class="tabledata">0.42254 (12)</td>
1153<td class="tabledata">0.0460 (10)</td>
1154<td class="tabledata"/>
1155</tr>
1156
1157<tr>
1158<td class="tabledata">C54</td>
1159<td class="tabledata">0.3758 (2)</td>
1160<td class="tabledata"><span style="font-family:Times">?</span>0.03085 (15)</td>
1161<td class="tabledata">0.29138 (13)</td>
1162<td class="tabledata">0.0449 (10)</td>
1163<td class="tabledata"/>
1164</tr>
1165
1166<tr>
1167<td class="tabledata">C56</td>
1168<td class="tabledata">0.1815 (2)</td>
1169<td class="tabledata">0.17336 (15)</td>
1170<td class="tabledata">0.49137 (12)</td>
1171<td class="tabledata">0.0544 (11)</td>
1172<td class="tabledata"/>
1173</tr>
1174
1175<tr>
1176<td class="tabledata">C60</td>
1177<td class="tabledata"><span style="font-family:Times">?</span>0.0077 (2)</td>
1178<td class="tabledata"><span style="font-family:Times">?</span>0.06677 (15)</td>
1179<td class="tabledata">0.37706 (13)</td>
1180<td class="tabledata">0.0553 (11)</td>
1181<td class="tabledata"/>
1182</tr>
1183
1184<tr>
1185<td class="tabledata">C61</td>
1186<td class="tabledata">0.0072 (3)</td>
1187<td class="tabledata"><span style="font-family:Times">?</span>0.13722 (16)</td>
1188<td class="tabledata">0.34069 (14)</td>
1189<td class="tabledata">0.0699 (14)</td>
1190<td class="tabledata"/>
1191</tr>
1192
1193<tr>
1194<td class="tabledata">O13</td>
1195<td class="tabledata">0.7780 (2)</td>
1196<td class="tabledata">0.38763 (15)</td>
1197<td class="tabledata">0.38773 (12)</td>
1198<td class="tabledata">0.0812 (10)</td>
1199<td class="tabledata"/>
1200</tr>
1201
1202<tr>
1203<td class="tabledata">O14</td>
1204<td class="tabledata">0.2287 (2)</td>
1205<td class="tabledata">0.54269 (15)</td>
1206<td class="tabledata">0.08331 (12)</td>
1207<td class="tabledata">0.0840 (11)</td>
1208<td class="tabledata"/>
1209</tr>
1210
1211<tr>
1212<td class="tabledata">O15</td>
1213<td class="tabledata">0.2419 (2)</td>
1214<td class="tabledata">0.17780 (15)</td>
1215<td class="tabledata">0.10108 (11)</td>
1216<td class="tabledata">0.0879 (10)</td>
1217<td class="tabledata"/>
1218</tr>
1219
1220<tr>
1221<td class="tabledata">H1</td>
1222<td class="tabledata">0.30135</td>
1223<td class="tabledata">0.45482</td>
1224<td class="tabledata">0.10960</td>
1225<td class="tabledata">0.0932*</td>
1226<td class="tabledata"/>
1227</tr>
1228
1229<tr>
1230<td class="tabledata">H2</td>
1231<td class="tabledata">0.38863</td>
1232<td class="tabledata">0.49366</td>
1233<td class="tabledata">0.47513</td>
1234<td class="tabledata">0.0549*</td>
1235<td class="tabledata"/>
1236</tr>
1237
1238<tr>
1239<td class="tabledata">H9</td>
1240<td class="tabledata">0.32437</td>
1241<td class="tabledata">0.28129</td>
1242<td class="tabledata">0.37210</td>
1243<td class="tabledata">0.0467*</td>
1244<td class="tabledata"/>
1245</tr>
1246
1247<tr>
1248<td class="tabledata">H11</td>
1249<td class="tabledata">0.51035</td>
1250<td class="tabledata">0.32531</td>
1251<td class="tabledata">0.39174</td>
1252<td class="tabledata">0.0506*</td>
1253<td class="tabledata"/>
1254</tr>
1255
1256<tr>
1257<td class="tabledata">H27</td>
1258<td class="tabledata">0.25777</td>
1259<td class="tabledata">0.46068</td>
1260<td class="tabledata">0.31026</td>
1261<td class="tabledata">0.0509*</td>
1262<td class="tabledata"/>
1263</tr>
1264
1265<tr>
1266<td class="tabledata">H36</td>
1267<td class="tabledata">0.25859</td>
1268<td class="tabledata">0.49325</td>
1269<td class="tabledata">0.20793</td>
1270<td class="tabledata">0.0537*</td>
1271<td class="tabledata"/>
1272</tr>
1273
1274<tr>
1275<td class="tabledata">H43</td>
1276<td class="tabledata">0.40775</td>
1277<td class="tabledata">0.26369</td>
1278<td class="tabledata">0.27072</td>
1279<td class="tabledata">0.0553*</td>
1280<td class="tabledata"/>
1281</tr>
1282
1283<tr>
1284<td class="tabledata">H51</td>
1285<td class="tabledata">0.41020</td>
1286<td class="tabledata">0.29641</td>
1287<td class="tabledata">0.16817</td>
1288<td class="tabledata">0.0612*</td>
1289<td class="tabledata"/>
1290</tr>
1291
1292<tr>
1293<td class="tabledata">H58A</td>
1294<td class="tabledata"><span style="font-family:Times">?</span>0.04686</td>
1295<td class="tabledata">0.23614</td>
1296<td class="tabledata">0.37349</td>
1297<td class="tabledata">0.0871*</td>
1298<td class="tabledata"/>
1299</tr>
1300
1301<tr>
1302<td class="tabledata">H58B</td>
1303<td class="tabledata"><span style="font-family:Times">?</span>0.05442</td>
1304<td class="tabledata">0.29676</td>
1305<td class="tabledata">0.32070</td>
1306<td class="tabledata">0.0871*</td>
1307<td class="tabledata"/>
1308</tr>
1309
1310<tr>
1311<td class="tabledata">H59A</td>
1312<td class="tabledata">0.09680</td>
1313<td class="tabledata">0.47487</td>
1314<td class="tabledata">0.46189</td>
1315<td class="tabledata">0.0845*</td>
1316<td class="tabledata"/>
1317</tr>
1318
1319<tr>
1320<td class="tabledata">H59B</td>
1321<td class="tabledata">0.20257</td>
1322<td class="tabledata">0.51979</td>
1323<td class="tabledata">0.49344</td>
1324<td class="tabledata">0.0845*</td>
1325<td class="tabledata"/>
1326</tr>
1327
1328<tr>
1329<td class="tabledata">H59C</td>
1330<td class="tabledata">0.15941</td>
1331<td class="tabledata">0.44387</td>
1332<td class="tabledata">0.52223</td>
1333<td class="tabledata">0.0845*</td>
1334<td class="tabledata"/>
1335</tr>
1336
1337<tr>
1338<td class="tabledata">H63A</td>
1339<td class="tabledata">0.05611</td>
1340<td class="tabledata">0.21716</td>
1341<td class="tabledata">0.25926</td>
1342<td class="tabledata">0.1474*</td>
1343<td class="tabledata"/>
1344</tr>
1345
1346<tr>
1347<td class="tabledata">H63B</td>
1348<td class="tabledata"><span style="font-family:Times">?</span>0.06690</td>
1349<td class="tabledata">0.18151</td>
1350<td class="tabledata">0.27685</td>
1351<td class="tabledata">0.1474*</td>
1352<td class="tabledata"/>
1353</tr>
1354
1355<tr>
1356<td class="tabledata">H63C</td>
1357<td class="tabledata">0.05152</td>
1358<td class="tabledata">0.15599</td>
1359<td class="tabledata">0.31123</td>
1360<td class="tabledata">0.1474*</td>
1361<td class="tabledata"/>
1362</tr>
1363
1364<tr>
1365<td class="tabledata">H3</td>
1366<td class="tabledata">0.51070</td>
1367<td class="tabledata">0.11999</td>
1368<td class="tabledata">0.09877</td>
1369<td class="tabledata">0.0483*</td>
1370<td class="tabledata"/>
1371</tr>
1372
1373<tr>
1374<td class="tabledata">H4</td>
1375<td class="tabledata">0.62266</td>
1376<td class="tabledata">0.29180</td>
1377<td class="tabledata">0.01724</td>
1378<td class="tabledata">0.0550*</td>
1379<td class="tabledata"/>
1380</tr>
1381
1382<tr>
1383<td class="tabledata">H5</td>
1384<td class="tabledata">0.70400</td>
1385<td class="tabledata">0.29823</td>
1386<td class="tabledata">0.37209</td>
1387<td class="tabledata">0.0906*</td>
1388<td class="tabledata"/>
1389</tr>
1390
1391<tr>
1392<td class="tabledata">H26</td>
1393<td class="tabledata">0.60883</td>
1394<td class="tabledata">0.08429</td>
1395<td class="tabledata">0.23100</td>
1396<td class="tabledata">0.0521*</td>
1397<td class="tabledata"/>
1398</tr>
1399
1400<tr>
1401<td class="tabledata">H34</td>
1402<td class="tabledata">0.69565</td>
1403<td class="tabledata">0.08730</td>
1404<td class="tabledata">0.12966</td>
1405<td class="tabledata">0.0441*</td>
1406<td class="tabledata"/>
1407</tr>
1408
1409<tr>
1410<td class="tabledata">H39</td>
1411<td class="tabledata">0.73457</td>
1412<td class="tabledata">0.32672</td>
1413<td class="tabledata">0.26929</td>
1414<td class="tabledata">0.0541*</td>
1415<td class="tabledata"/>
1416</tr>
1417
1418<tr>
1419<td class="tabledata">H47A</td>
1420<td class="tabledata">1.07654</td>
1421<td class="tabledata">0.10717</td>
1422<td class="tabledata">0.17294</td>
1423<td class="tabledata">0.0624*</td>
1424<td class="tabledata"/>
1425</tr>
1426
1427<tr>
1428<td class="tabledata">H47B</td>
1429<td class="tabledata">1.06404</td>
1430<td class="tabledata">0.04155</td>
1431<td class="tabledata">0.12448</td>
1432<td class="tabledata">0.0624*</td>
1433<td class="tabledata"/>
1434</tr>
1435
1436<tr>
1437<td class="tabledata">H48</td>
1438<td class="tabledata">0.74299</td>
1439<td class="tabledata">0.27808</td>
1440<td class="tabledata">0.17104</td>
1441<td class="tabledata">0.0499*</td>
1442<td class="tabledata"/>
1443</tr>
1444
1445<tr>
1446<td class="tabledata">H55A</td>
1447<td class="tabledata">0.85834</td>
1448<td class="tabledata">0.31867</td>
1449<td class="tabledata">0.02594</td>
1450<td class="tabledata">0.0813*</td>
1451<td class="tabledata"/>
1452</tr>
1453
1454<tr>
1455<td class="tabledata">H55B</td>
1456<td class="tabledata">0.80233</td>
1457<td class="tabledata">0.28044</td>
1458<td class="tabledata"><span style="font-family:Times">?</span>0.03322</td>
1459<td class="tabledata">0.0813*</td>
1460<td class="tabledata"/>
1461</tr>
1462
1463<tr>
1464<td class="tabledata">H55C</td>
1465<td class="tabledata">0.91146</td>
1466<td class="tabledata">0.24286</td>
1467<td class="tabledata">0.00175</td>
1468<td class="tabledata">0.0813*</td>
1469<td class="tabledata"/>
1470</tr>
1471
1472<tr>
1473<td class="tabledata">H57</td>
1474<td class="tabledata">0.60112</td>
1475<td class="tabledata">0.13213</td>
1476<td class="tabledata">0.32889</td>
1477<td class="tabledata">0.0581*</td>
1478<td class="tabledata"/>
1479</tr>
1480
1481<tr>
1482<td class="tabledata">H62A</td>
1483<td class="tabledata">0.96886</td>
1484<td class="tabledata">0.03302</td>
1485<td class="tabledata">0.24302</td>
1486<td class="tabledata">0.0977*</td>
1487<td class="tabledata"/>
1488</tr>
1489
1490<tr>
1491<td class="tabledata">H62B</td>
1492<td class="tabledata">1.09059</td>
1493<td class="tabledata"><span style="font-family:Times">?</span>0.00470</td>
1494<td class="tabledata">0.22590</td>
1495<td class="tabledata">0.0977*</td>
1496<td class="tabledata"/>
1497</tr>
1498
1499<tr>
1500<td class="tabledata">H62C</td>
1501<td class="tabledata">0.97019</td>
1502<td class="tabledata"><span style="font-family:Times">?</span>0.03319</td>
1503<td class="tabledata">0.19528</td>
1504<td class="tabledata">0.0977*</td>
1505<td class="tabledata"/>
1506</tr>
1507
1508<tr>
1509<td class="tabledata">H6</td>
1510<td class="tabledata">0.39839</td>
1511<td class="tabledata">0.18699</td>
1512<td class="tabledata">0.47771</td>
1513<td class="tabledata">0.0527*</td>
1514<td class="tabledata"/>
1515</tr>
1516
1517<tr>
1518<td class="tabledata">H9A</td>
1519<td class="tabledata">0.31708</td>
1520<td class="tabledata">0.09432</td>
1521<td class="tabledata">0.13021</td>
1522<td class="tabledata">0.0904*</td>
1523<td class="tabledata"/>
1524</tr>
1525
1526<tr>
1527<td class="tabledata">H22</td>
1528<td class="tabledata">0.41239</td>
1529<td class="tabledata"><span style="font-family:Times">?</span>0.05706</td>
1530<td class="tabledata">0.20328</td>
1531<td class="tabledata">0.0583*</td>
1532<td class="tabledata"/>
1533</tr>
1534
1535<tr>
1536<td class="tabledata">H44</td>
1537<td class="tabledata">0.28789</td>
1538<td class="tabledata">0.15168</td>
1539<td class="tabledata">0.22501</td>
1540<td class="tabledata">0.0530*</td>
1541<td class="tabledata"/>
1542</tr>
1543
1544<tr>
1545<td class="tabledata">H49</td>
1546<td class="tabledata">0.27868</td>
1547<td class="tabledata">0.13203</td>
1548<td class="tabledata">0.32952</td>
1549<td class="tabledata">0.0503*</td>
1550<td class="tabledata"/>
1551</tr>
1552
1553<tr>
1554<td class="tabledata">H52</td>
1555<td class="tabledata">0.31950</td>
1556<td class="tabledata"><span style="font-family:Times">?</span>0.04243</td>
1557<td class="tabledata">0.40642</td>
1558<td class="tabledata">0.0464*</td>
1559<td class="tabledata"/>
1560</tr>
1561
1562<tr>
1563<td class="tabledata">H54</td>
1564<td class="tabledata">0.39733</td>
1565<td class="tabledata"><span style="font-family:Times">?</span>0.07741</td>
1566<td class="tabledata">0.30781</td>
1567<td class="tabledata">0.0538*</td>
1568<td class="tabledata"/>
1569</tr>
1570
1571<tr>
1572<td class="tabledata">H56A</td>
1573<td class="tabledata">0.19101</td>
1574<td class="tabledata">0.16920</td>
1575<td class="tabledata">0.53535</td>
1576<td class="tabledata">0.0815*</td>
1577<td class="tabledata"/>
1578</tr>
1579
1580<tr>
1581<td class="tabledata">H56B</td>
1582<td class="tabledata">0.20054</td>
1583<td class="tabledata">0.22368</td>
1584<td class="tabledata">0.47884</td>
1585<td class="tabledata">0.0815*</td>
1586<td class="tabledata"/>
1587</tr>
1588
1589<tr>
1590<td class="tabledata">H56C</td>
1591<td class="tabledata">0.10009</td>
1592<td class="tabledata">0.16203</td>
1593<td class="tabledata">0.47936</td>
1594<td class="tabledata">0.0815*</td>
1595<td class="tabledata"/>
1596</tr>
1597
1598<tr>
1599<td class="tabledata">H60A</td>
1600<td class="tabledata"><span style="font-family:Times">?</span>0.05117</td>
1601<td class="tableda…

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