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 27<a name="top"></a><h1 class="suptitle">supplementary materials</h1><br /><div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0" /></a><a href="./at2692.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2692sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2692sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2692Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2692sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2692checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=trifluoromethyl%20or%20methylethylamine%20or%20hydroxybutanedioic%20or%20/&amp;from=at2692" ><img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0" /></a>&nbsp;<a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0" /></a></div><p class="scheme"><img src="./at2692contents.gif" alt="at2692 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2009). E<b>65</b>, o197&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808043201">doi:10.1107/S1600536808043201</a></font> ]</p></div>
 28<h3>(<span class="it"><i>S</i></span>)-1-[3,5-Bis(trifluoromethyl)phenyl]-<span class="it"><i>N</i></span>-methylethylamine-(<span class="it"><i>R</i></span>)-2-hydroxybutanedioic acid (1/1)</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhu,%20H.-B.">H.-B.  Zhu</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Ji,%20J.-F.">J.-F.  Ji</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wang,%20H.">H.  Wang</a></h3>
 29<div class="abstract">
 30<a name="abstract"></a>
 31<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 32</div>
 33<!-- endheading2div --><p>In the title compound, C<span class="inf"><sub>11</sub></span>H<span class="inf"><sub>11</sub></span>F<span class="inf"><sub>6</sub></span>N&middot;C<span class="inf"><sub>4</sub></span>H<span class="inf"><sub>6</sub></span>O<span class="inf"><sub>5</sub></span>, a key intermediate in the synthesis of the NK1 receptor antagonist of casopitant, the F atoms of the trifluoromethyl groups are disordered over two sites with equal occupancies. In the crystal, the components are linked by bifurcated N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />(O,O) hydrogen bonds.</p></div>
 34<!-- endabstractdiv -->
 35
 36
 37
 38
 39
 40<div class="contentslist">
 41<ul>
 42<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
 43<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
 44<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
 45<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
 46<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
 47<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
 48<li><a title="(I)" href="#chemicalname1">(<i>S</i>)-1-[3,5-Bis(trifluoromethyl)phenyl]-<i>N</i>-methylethylamine&#8211;
 49(<i>R</i>)-2-hydroxybutanedioic acid (1/1) </a><ul>
 50<li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
 51<li><a title="Data collection" href="#datacollection1">Data collection</a></li>
 52<li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
 53<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 54<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
 55<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 56<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 57<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 58<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 59</ul></li>
 60<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 61<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 62</ul>
 63</div>
 64<!-- endcontentslistdiv -->
 65
 66<div class="comment">
 67<a name="comment"></a>
 68<div class="heading2">
 69Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 70</div>
 71<!-- endheading2div --><p>The title compound, C<sub>11</sub>H<sub>11</sub>F<sub>6</sub>N.C<sub>4</sub>H<sub>6</sub>O<sub>5</sub>, is a key intermediate
 72for the synthesis of casopitant, which is an NK1 receptor antagonist 
 73(Humphrey, 2003) for the
 74treatment of chemotheraphy-induced nausea and vomiting (CINV) (Lohr,
 752008).</p><p>The molecular structure of the title compound is shown in Fig.1. The F atoms of
 76the trifluoromethyl group are disordered over two sites in a 0.50:0.50 ratio.
 77N&#8212;H&#183;&#183;&#183;O hydrogen bonding interactions occur between (<i>S</i>)-1-(3,
 785-bis(trifluoromethyl)-phenyl)ethylamine <i>N</i>-monomethyl and
 79(<i>R</i>)-2-hydroxybutanedioic acid (Table 1).</p>
 80</div>
 81<!-- endcommentdiv -->
 82
 83
 84<div class="relatedliterature">
 85<a name="relatedliterature"></a>
 86<div class="heading2">
 87Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 88</div>
 89<!-- endheading2div --><p>For the NK1 receptor antagonist, see: Humphrey (2003).</p>
 90</div>
 91<!-- endrelatedliteraturediv -->
 92
 93
 94<div class="experimental">
 95<a name="experimental"></a>
 96<div class="heading2">
 97Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 98</div>
 99<!-- endheading2div --><p>To a solution of 3, 5-bis(trifluoromethyl)-phenyl)ethylamine
100<i>N</i>-monomethyl (2.71 g, 10 mmol) in EtOAc (25 ml),
101(<i>R</i>)-2-hydroxybutanedioic acid (1.34,10 mmol) was added portionwise. The
102suspension was stirred for 2h at 298 K, then for 3 h at 273 K. The suspension
103was filtered and the cake was washed with EtOAc (20 ml). The solid was dried
104under vacucum obtaining the crude title compound (1.48 g). Single crystal of
105the title compound suitable for X-ray diffraction was obtained by slow
106evaporation of the EtOAc solution of the title compound.</p>
107</div>
108<!-- endexperimentaldiv -->
109
110
111<div class="refinement">
112<a name="refinement"></a>
113<div class="heading2">
114Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
115</div>
116<!-- endheading2div --><p>All H atoms were positoned geometrically and allowed to ride on their parent
117atoms, with C&#8212;H = 0.93&#197; for aromatic H atoms, 0.96&#197; for methyl H atoms,
1180.97&#197; for methylene H atoms, 0.98&#197; for methine H atoms and O&#8212;H = 0.82 &#197;, N&#8212;H = 0.86 &#197;, respectively. [<i>U</i><sub>iso</sub> (H) = 1.2<i>U</i><sub>eq</sub>(C)
119for aromatic, methylene and methine; <i>U</i><sub>iso</sub>(H) = 1.5 <i>U</i><sub>eq</sub>(C)
120for methyl, <i>U</i><sub>iso</sub>(H) = 1.2<i>U</i><sub>eq</sub>(N); <i>U</i><sub>iso</sub>(H) = 1.5
121<i>U</i><sub>eq</sub>(O).]</p>
122</div>
123<!-- endrefinementdiv -->
124
125
126<div class="computingdetails">
127<a name="computingdetails"></a>
128<div class="heading2">
129Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
130</div>
131<!-- endheading2div --><p>Data collection: <i>CAD-4 Software</i> (Enraf&#8211;Nonius,1989); cell refinement: <i>CAD-4 Software</i>; data reduction: <i>XCAD4</i> (Harms &amp; Wocadlo, 1995); program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick, 2008); program(s) used to refine structure: <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material for publication: <i>SHELXL97</i> (Sheldrick, 2008).</p>
132</div>
133<!-- endcomputingdetailsdiv -->
134
135
136<div class="schemes">
137<a href="./at2692scheme1.gif"></a>
138</div>
139<!-- endschemesdiv -->
140
141<div class="figures">
142
143<div class="tablewrap">
144<a name="figures"></a>
145<div class="heading2">
146Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
147</div>
148<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
149<colgroup span="2">
150<col width="110"></col>
151<col></col>
152</colgroup>
153<tr><td class="nodecs" align="center" width="110">
154<a href="./at2692fig1.html"><img width="100" src="./at2692fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
155</td><td class="nodecs" valign="middle" >
156<font size="2">Fig. 1.  The molecular structure of the title compound, drawn with 30% probability
157ellipsoids.</font>
158</td></tr>
159</table>
160</div>
161
162</div>
163<!-- endfiguresdiv -->
164
165<div class="datablock1">
166
167
168<div class="heading2">
169<a name="chemicalname1"></a>(<i>S</i>)-1-[3,5-Bis(trifluoromethyl)phenyl]-<i>N</i>-methylethylamine&#8211;
170(<i>R</i>)-2-hydroxybutanedioic acid (1/1) <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
171</div>
172<!-- endheading2div -->
173
174
175<div class="tablewrapcrystaldatalong">
176<a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
177<colgroup span="2">
178<col width="50%"></col>
179<col width="50%"></col>
180</colgroup>
181<tr><td width="50%" class="tabledata" >C<sub>11</sub>H<sub>11</sub>F<sub>6</sub>N&#183;C<sub>4</sub>H<sub>6</sub>O<sub>5</sub></td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 416</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 405.30</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.480 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation <br /><span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  P 2yb</td><td width="50%" class="tabledata" >Cell parameters from 25 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 6.6770 (13) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 9&#8211;12&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 8.4510 (17) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.15 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 16.366 (3) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 298 K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 100.05 (3)&#186;</td><td width="50%" class="tabledata" >Needle, colourless</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 909.3 (3)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.30 &#215; 0.10 &#215; 0.10 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 2</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
182</div>
183<!-- endtablewrapcrystaldatalongdiv -->
184
185<div class="tablewrapdatacollectionlong">
186<a name="datacollection1"></a><span class="heading3">Data collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
187<colgroup span="2">
188<col width="50%"></col>
189<col width="50%"></col>
190</colgroup>
191<tr><td width="50%" class="tabledata" >Enraf&#8211;Nonius CAD-4  <br />diffractometer</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.058</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 25.3&#186;</td></tr><tr><td width="50%" class="tabledata" >Monochromator: graphite</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>min</sub> = 1.3&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 298 K</td><td width="50%" class="tabledata" ><i>h</i> = 0&#8594;7</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#969;</span>/2<span style="font-family:Times">&#952;</span> scans</td><td width="50%" class="tabledata" ><i>k</i> = 0&#8594;10</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: <span style="font-family:Times">&#968;</span> scan<br />(North <i>et al.</i>,  1968)</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>19&#8594;19</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.957, <i>T</i><sub>max</sub> = 0.985</td><td width="50%" class="tabledata" >3 standard reflections</td></tr><tr><td width="50%" class="tabledata" >1915 measured reflections</td><td width="50%" class="tabledata" > every 200 reflections</td></tr><tr><td width="50%" class="tabledata" >1757 independent reflections</td><td width="50%" class="tabledata" > intensity decay: 1%</td></tr><tr><td width="50%" class="tabledata" >1067 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
192</div>
193<!-- endtablewrapdatacollectionlongdiv -->
194
195<div class="tablewraprefinementdatalong">
196<a name="refinementdata1"></a><span class="heading3">Refinement</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
197<colgroup span="2">
198<col width="50%"></col>
199<col width="50%"></col>
200</colgroup>
201<tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.063</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.154</td><td width="50%" class="tabledata" >&#160;   <i>w</i> = 1/[<span style="font-family:Times">&#963;</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.060<i>P</i>)<sup>2</sup> + 0.3<i>P</i>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.00</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> &lt; 0.001</td></tr><tr><td width="50%" class="tabledata" >1757 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.18 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >220 parameters</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.27 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2 restraints</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
202</div>
203<!-- endtablewraprefinementdatalongdiv -->
204
205<div class="tablewrapcrystaldatashort">
206<a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
207<colgroup span="2">
208<col width="50%"></col>
209<col width="50%"></col>
210</colgroup>
211<tr><td width="50%" class="tabledata" >C<sub>11</sub>H<sub>11</sub>F<sub>6</sub>N&#183;C<sub>4</sub>H<sub>6</sub>O<sub>5</sub></td><td width="50%" class="tabledata" ><i>V</i> = 909.3 (3)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 405.30</td><td width="50%" class="tabledata" ><i>Z</i> = 2</td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 6.6770 (13) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.15 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 8.4510 (17) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 298 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 16.366 (3) &#197;</td><td width="50%" class="tabledata" >0.30 &#215; 0.10 &#215; 0.10 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 100.05 (3)&#186;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
212</div>
213<!-- endtablewrapcrystaldatashortdiv -->
214
215<div class="tablewrapdatacollectionshort">
216<a name="datacollection1"></a><span class="heading3">Data collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
217<colgroup span="2">
218<col width="50%"></col>
219<col width="50%"></col>
220</colgroup>
221<tr><td width="50%" class="tabledata" >Enraf&#8211;Nonius CAD-4  <br />diffractometer</td><td width="50%" class="tabledata" >1067 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: <span style="font-family:Times">&#968;</span> scan<br />(North <i>et al.</i>,  1968)</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.058</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.957, <i>T</i><sub>max</sub> = 0.985</td><td width="50%" class="tabledata" >3 standard reflections</td></tr><tr><td width="50%" class="tabledata" >1915 measured reflections</td><td width="50%" class="tabledata" > every 200 reflections</td></tr><tr><td width="50%" class="tabledata" >1757 independent reflections</td><td width="50%" class="tabledata" > intensity decay: 1%</td></tr></table><!-- endtabledatatable -->
222</div>
223<!-- endtablewrapdatacollectionshortdiv -->
224
225<div class="tablewraprefinementdatashort">
226<a name="refinementdata1"></a><span class="heading3">Refinement</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
227<colgroup span="2">
228<col width="50%"></col>
229<col width="50%"></col>
230</colgroup>
231<tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.063</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.154</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.18 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.00</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.27 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >1757 reflections</td><td width="50%" class="tabledata" >Absolute structure:  ?</td></tr><tr><td width="50%" class="tabledata" >220 parameters</td><td width="50%" class="tabledata" >Flack parameter: ?</td></tr><tr><td width="50%" class="tabledata" >2 restraints</td><td width="50%" class="tabledata" >Rogers parameter: ?</td></tr></table><!-- endtabledatatable -->
232</div>
233<!-- endtablewraprefinementdatashortdiv -->
234<div class="specialdetails">
235
236<div class="tablewrap">
237<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
238<table style="table-layout:fixed" width="100%" class="tabledata">
239<tr><td class="tabledata"><p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
240are estimated using the full covariance matrix. The cell e.s.d.'s are taken
241into account individually in the estimation of e.s.d.'s in distances, angles
242and torsion angles; correlations between e.s.d.'s in cell parameters are only
243used when they are defined by crystal symmetry. An approximate (isotropic)
244treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
245planes.</p></td></tr>
246<tr><td class="tabledata"><p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against ALL reflections. The weighted <i>R</i>-factor
247<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
248<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
249negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
250<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
251and is not relevant to the choice of reflections for refinement.
252<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
253as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
254even larger.</p></td></tr></table>
255</div>
256
257</div>
258<!-- endspecialdetailsdiv -->
259
260<div class="tablewrapcoords">
261<a name="fractionalatomiccoordinates1"></a> <span class="heading3">Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>x</i></td><td class="tabledata" ><i>y</i></td><td class="tabledata" ><i>z</i></td><td class="tabledata" ><i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td><td class="tabledata" >Occ. (&lt;1)</td></tr><tr><td class="tabledata" >F1</td><td class="tabledata" >0.9058 (17)</td><td class="tabledata" >0.4852 (16)</td><td class="tabledata" >0.9973 (8)</td><td class="tabledata" >0.112</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >F3</td><td class="tabledata" >0.9270 (13)</td><td class="tabledata" >0.6270 (13)</td><td class="tabledata" >0.8772 (6)</td><td class="tabledata" >0.083</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >F2</td><td class="tabledata" >1.0892 (15)</td><td class="tabledata" >0.4013 (14)</td><td class="tabledata" >0.9084 (6)</td><td class="tabledata" >0.101</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >F1'</td><td class="tabledata" >0.7985 (16)</td><td class="tabledata" >0.6070 (16)</td><td class="tabledata" >0.9651 (7)</td><td class="tabledata" >0.111</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >F2'</td><td class="tabledata" >1.000 (2)</td><td class="tabledata" >0.4376 (16)</td><td class="tabledata" >0.9758 (7)</td><td class="tabledata" >0.111</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >F3'</td><td class="tabledata" >0.9991 (17)</td><td class="tabledata" >0.5461 (16)</td><td class="tabledata" >0.8769 (7)</td><td class="tabledata" >0.115</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >F4</td><td class="tabledata" >0.5055 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0158 (14)</td><td class="tabledata" >0.9651 (7)</td><td class="tabledata" >0.085</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >F5</td><td class="tabledata" >0.3781 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0926 (12)</td><td class="tabledata" >0.8429 (6)</td><td class="tabledata" >0.080</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >F6</td><td class="tabledata" >0.6975 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0918 (12)</td><td class="tabledata" >0.8664 (6)</td><td class="tabledata" >0.078</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >F4'</td><td class="tabledata" >0.5831 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0443 (15)</td><td class="tabledata" >0.9665 (8)</td><td class="tabledata" >0.097</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >F5'</td><td class="tabledata" >0.3083 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0556 (14)</td><td class="tabledata" >0.8707 (6)</td><td class="tabledata" >0.095</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >F6'</td><td class="tabledata" >0.6174 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1374 (14)</td><td class="tabledata" >0.8609 (7)</td><td class="tabledata" >0.093</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >N</td><td class="tabledata" >0.3387 (7)</td><td class="tabledata" >0.3503 (6)</td><td class="tabledata" >0.6045 (3)</td><td class="tabledata" >0.0464 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H0A</td><td class="tabledata" >0.2534</td><td class="tabledata" >0.2888</td><td class="tabledata" >0.5744</td><td class="tabledata" >0.056*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.8859 (12)</td><td class="tabledata" >0.4933 (11)</td><td class="tabledata" >0.9164 (5)</td><td class="tabledata" >0.081</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.5244 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0104 (14)</td><td class="tabledata" >0.8816 (5)</td><td class="tabledata" >0.094 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.5326 (11)</td><td class="tabledata" >0.1454 (10)</td><td class="tabledata" >0.8548 (4)</td><td class="tabledata" >0.063 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.4157 (10)</td><td class="tabledata" >0.2037 (8)</td><td class="tabledata" >0.7869 (4)</td><td class="tabledata" >0.0543 (17)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4A</td><td class="tabledata" >0.3136</td><td class="tabledata" >0.1408</td><td class="tabledata" >0.7574</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.4445 (9)</td><td class="tabledata" >0.3611 (9)</td><td class="tabledata" >0.7587 (4)</td><td class="tabledata" >0.0527 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.5931 (11)</td><td class="tabledata" >0.4465 (10)</td><td class="tabledata" >0.8000 (4)</td><td class="tabledata" >0.072 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6A</td><td class="tabledata" >0.6137</td><td class="tabledata" >0.5488</td><td class="tabledata" >0.7821</td><td class="tabledata" >0.087*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.7249 (13)</td><td class="tabledata" >0.3856 (12)</td><td class="tabledata" >0.8723 (5)</td><td class="tabledata" >0.080 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.6962 (12)</td><td class="tabledata" >0.2426 (12)</td><td class="tabledata" >0.8978 (5)</td><td class="tabledata" >0.079 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8A</td><td class="tabledata" >0.7817</td><td class="tabledata" >0.2026</td><td class="tabledata" >0.9441</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.3017 (8)</td><td class="tabledata" >0.4239 (8)</td><td class="tabledata" >0.6855 (3)</td><td class="tabledata" >0.0482 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" >0.3274</td><td class="tabledata" >0.5377</td><td class="tabledata" >0.6823</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0783 (9)</td><td class="tabledata" >0.4033 (9)</td><td class="tabledata" >0.6903 (4)</td><td class="tabledata" >0.0646 (19)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" >0.0507</td><td class="tabledata" >0.4508</td><td class="tabledata" >0.7405</td><td class="tabledata" >0.097*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" >0.0461</td><td class="tabledata" >0.2926</td><td class="tabledata" >0.6902</td><td class="tabledata" >0.097*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0033</td><td class="tabledata" >0.4535</td><td class="tabledata" >0.6433</td><td class="tabledata" >0.097*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.5373 (9)</td><td class="tabledata" >0.3961 (9)</td><td class="tabledata" >0.5832 (4)</td><td class="tabledata" >0.0606 (18)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" >0.5542</td><td class="tabledata" >0.3455</td><td class="tabledata" >0.5323</td><td class="tabledata" >0.091*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11B</td><td class="tabledata" >0.6447</td><td class="tabledata" >0.3636</td><td class="tabledata" >0.6269</td><td class="tabledata" >0.091*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11C</td><td class="tabledata" >0.5419</td><td class="tabledata" >0.5088</td><td class="tabledata" >0.5766</td><td class="tabledata" >0.091*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.6777 (8)</td><td class="tabledata" >0.0742 (7)</td><td class="tabledata" >0.6474 (4)</td><td class="tabledata" >0.0869 (18)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.5220 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1471 (5)</td><td class="tabledata" >0.6689 (3)</td><td class="tabledata" >0.0652 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" >0.4226</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0912</td><td class="tabledata" >0.6526</td><td class="tabledata" >0.098*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.8263 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2740 (5)</td><td class="tabledata" >0.5576 (3)</td><td class="tabledata" >0.0579 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3A</td><td class="tabledata" >0.8825</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3437</td><td class="tabledata" >0.5351</td><td class="tabledata" >0.087*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >1.1965 (6)</td><td class="tabledata" >0.0264 (5)</td><td class="tabledata" >0.6157 (3)</td><td class="tabledata" >0.0540 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O5</td><td class="tabledata" >0.9516 (7)</td><td class="tabledata" >0.0076 (6)</td><td class="tabledata" >0.5086 (3)</td><td class="tabledata" >0.0678 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5A</td><td class="tabledata" >1.0184</td><td class="tabledata" >0.0743</td><td class="tabledata" >0.4888</td><td class="tabledata" >0.102*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.6858 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0671 (9)</td><td class="tabledata" >0.6676 (4)</td><td class="tabledata" >0.0551 (17)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.8797 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1508 (8)</td><td class="tabledata" >0.6891 (4)</td><td class="tabledata" >0.0522 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13A</td><td class="tabledata" >0.8587</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2481</td><td class="tabledata" >0.7179</td><td class="tabledata" >0.063*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13B</td><td class="tabledata" >0.9744</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0857</td><td class="tabledata" >0.7265</td><td class="tabledata" >0.063*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.9715 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1898 (7)</td><td class="tabledata" >0.6122 (3)</td><td class="tabledata" >0.0428 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14A</td><td class="tabledata" >1.0894</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2588</td><td class="tabledata" >0.6292</td><td class="tabledata" >0.051*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >1.0461 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0360 (7)</td><td class="tabledata" >0.5766 (4)</td><td class="tabledata" >0.0464 (15)</td><td class="tabledata" ></td></tr></table>
262</div>
263<!-- endtablewrapcoordsdiv -->
264<div class="tablewrapadps">
265<a name="atomicdisplacement1"></a> <span class="heading3">Atomic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>U</i><sup>11</sup></td><td class="tabledata" ><i>U</i><sup>22</sup></td><td class="tabledata" ><i>U</i><sup>33</sup></td><td class="tabledata" ><i>U</i><sup>12</sup></td><td class="tabledata" ><i>U</i><sup>13</sup></td><td class="tabledata" ><i>U</i><sup>23</sup></td></tr><tr><td class="tabledata" >F1</td><td class="tabledata" >0.112</td><td class="tabledata" >0.112</td><td class="tabledata" >0.112</td><td class="tabledata" >0.000</td><td class="tabledata" >0.020</td><td class="tabledata" >0.000</td></tr><tr><td class="tabledata" >F3</td><td class="tabledata" >0.083</td><td class="tabledata" >0.083</td><td class="tabledata" >0.083</td><td class="tabledata" >0.000</td><td class="tabledata" >0.015</td><td class="tabledata" >0.000</td></tr><tr><td class="tabledata" >F2</td><td class="tabledata" >0.101</td><td class="tabledata" >0.101</td><td class="tabledata" >0.101</td><td class="tabledata" >0.000</td><td class="tabledata" >0.018</td><td class="tabledata" >0.000</td></tr><tr><td class="tabledata" >F1'</td><td class="tabledata" >0.111</td><td class="tabledata" >0.111</td><td class="tabledata" >0.111</td><td class="tabledata" >0.000</td><td class="tabledata" >0.019</td><td class="tabledata" >0.000</td></tr><tr><td class="tabledata" >F2'</td><td class="tabledata" >0.111</td><td class="tabledata" >0.111</td><td class="tabledata" >0.111</td><td class="tabledata" >0.000</td><td class="tabledata" >0.019</td><td class="tabledata" >0.000</td></tr><tr><td class="tabledata" >F3'</td><td class="tabledata" >0.115</td><td class="tabledata" >0.115</td><td class="tabledata" >0.115</td><td class="tabledata" >0.000</td><td class="tabledata" >0.020</td><td class="tabledata" >0.000</td></tr><tr><td class="tabledata" >F4</td><td class="tabledata" >0.085</td><td class="tabledata" >0.085</td><td class="tabledata" >0.085</td><td class="tabledata" >0.000</td><td class="tabledata" >0.015</td><td class="tabledata" >0.000</td></tr><tr><td class="tabledata" >F5</td><td class="tabledata" >0.080</td><td class="tabledata" >0.080</td><td class="tabledata" >0.080</td><td class="tabledata" >0.000</td><td class="tabledata" >0.014</td><td class="tabledata" >0.000</td></tr><tr><td class="tabledata" >F6</td><td class="tabledata" >0.078</td><td class="tabledata" >0.078</td><td class="tabledata" >0.078</td><td class="tabledata" >0.000</td><td class="tabledata" >0.014</td><td class="tabledata" >0.000</td></tr><tr><td class="tabledata" >F4'</td><td class="tabledata" >0.097</td><td class="tabledata" >0.097</td><td class="tabledata" >0.097</td><td class="tabledata" >0.000</td><td class="tabledata" >0.017</td><td class="tabledata" >0.000</td></tr><tr><td class="tabledata" >F5'</td><td class="tabledata" >0.095</td><td class="tabledata" >0.095</td><td class="tabledata" >0.095</td><td class="tabledata" >0.000</td><td class="tabledata" >0.017</td><td class="tabledata" >0.000</td></tr><tr><td class="tabledata" >F6'</td><td class="tabledata" >0.093</td><td class="tabledata" >0.093</td><td class="tabledata" >0.093</td><td class="tabledata" >0.000</td><td class="tabledata" >0.016</td><td class="tabledata" >0.000</td></tr><tr><td class="tabledata" >N</td><td class="tabledata" >0.050 (3)</td><td class="tabledata" >0.044 (3)</td><td class="tabledata" >0.047 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.015 (3)</td><td class="tabledata" >0.010 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.004 (3)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.072</td><td class="tabledata" >0.100</td><td class="tabledata" >0.067</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.033</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.003</td><td class="tabledata" >0.033</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.097 (7)</td><td class="tabledata" >0.114 (8)</td><td class="tabledata" >0.069 (6)</td><td class="tabledata" >0.014 (7)</td><td class="tabledata" >0.012 (5)</td><td class="tabledata" >0.000 (6)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.063 (4)</td><td class="tabledata" >0.065 (5)</td><td class="tabledata" >0.059 (4)</td><td class="tabledata" >0.016 (4)</td><td class="tabledata" >0.005 (4)</td><td class="tabledata" >0.000 (4)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.055 (4)</td><td class="tabledata" >0.058 (4)</td><td class="tabledata" >0.048 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (4)</td><td class="tabledata" >0.002 (3)</td><td class="tabledata" >0.002 (3)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.053 (4)</td><td class="tabledata" >0.065 (5)</td><td class="tabledata" >0.042 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.004 (4)</td><td class="tabledata" >0.013 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (3)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.075 (5)</td><td class="tabledata" >0.084 (6)</td><td class="tabledata" >0.055 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.014 (5)</td><td class="tabledata" >0.003 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.012 (4)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.068 (5)</td><td class="tabledata" >0.076 (6)</td><td class="tabledata" >0.089 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.003 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.006 (4)</td><td class="tabledata" >0.001 (5)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.068 (5)</td><td class="tabledata" >0.102 (7)</td><td class="tabledata" >0.061 (5)</td><td class="tabledata" >0.000 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.007 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.014 (5)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.053 (3)</td><td class="tabledata" >0.045 (3)</td><td class="tabledata" >0.045 (3)</td><td class="tabledata" >0.009 (3)</td><td class="tabledata" >0.003 (3)</td><td class="tabledata" >0.007 (3)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.054 (4)</td><td class="tabledata" >0.069 (5)</td><td class="tabledata" >0.073 (4)</td><td class="tabledata" >0.005 (4)</td><td class="tabledata" >0.017 (3)</td><td class="tabledata" >0.014 (4)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.047 (3)</td><td class="tabledata" >0.062 (4)</td><td class="tabledata" >0.072 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.015 (3)</td><td class="tabledata" >0.010 (3)</td><td class="tabledata" >0.003 (4)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.081 (4)</td><td class="tabledata" >0.067 (4)</td><td class="tabledata" >0.120 (5)</td><td class="tabledata" >0.011 (3)</td><td class="tabledata" >0.037 (3)</td><td class="tabledata" >0.010 (4)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.068 (3)</td><td class="tabledata" >0.053 (3)</td><td class="tabledata" >0.074 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (3)</td><td class="tabledata" >0.009 (2)</td><td class="tabledata" >0.002 (3)</td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.059 (3)</td><td class="tabledata" >0.043 (2)</td><td class="tabledata" >0.074 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.012 (2)</td><td class="tabledata" >0.018 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.011 (2)</td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.046 (2)</td><td class="tabledata" >0.053 (3)</td><td class="tabledata" >0.062 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.011 (2)</td><td class="tabledata" >0.009 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (2)</td></tr><tr><td class="tabledata" >O5</td><td class="tabledata" >0.082 (3)</td><td class="tabledata" >0.066 (3)</td><td class="tabledata" >0.052 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.022 (3)</td><td class="tabledata" >0.003 (2)</td><td class="tabledata" >0.015 (3)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.062 (4)</td><td class="tabledata" >0.061 (4)</td><td class="tabledata" >0.046 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.003 (4)</td><td class="tabledata" >0.022 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (3)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.060 (4)</td><td class="tabledata" >0.051 (4)</td><td class="tabledata" >0.048 (3)</td><td class="tabledata" >0.005 (4)</td><td class="tabledata" >0.016 (3)</td><td class="tabledata" >0.003 (3)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.041 (3)</td><td class="tabledata" >0.048 (4)</td><td class="tabledata" >0.042 (3)</td><td class="tabledata" >0.007 (3)</td><td class="tabledata" >0.014 (3)</td><td class="tabledata" >0.006 (3)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.046 (3)</td><td class="tabledata" >0.036 (3)</td><td class="tabledata" >0.061 (4)</td><td class="tabledata" >0.005 (3)</td><td class="tabledata" >0.020 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.004 (3)</td></tr></table>
266</div>
267<!-- endtablewrapadpsdiv -->
268<div class="tablewrapgeomlong">
269<a name="geometricparameters1"></a> <span class="heading3">Geometric parameters (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><!-- startgeom --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
270<colgroup span="4">
271<col width="30%"></col>
272<col width="20%"></col>
273<col width="30%"></col>
274<col width="20%"></col>
275</colgroup>
276<tr><td width="30%" class="tabledata" >F1&#8212;C1</td><td width="20%" class="tabledata" >1.309&#160;(14)</td><td width="30%" class="tabledata" >C7&#8212;C8</td><td width="20%" class="tabledata" >1.304&#160;(13)</td></tr><tr><td width="30%" class="tabledata" >F3&#8212;C1</td><td width="20%" class="tabledata" >1.352&#160;(13)</td><td width="30%" class="tabledata" >C8&#8212;H8A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >F2&#8212;C1</td><td width="20%" class="tabledata" >1.589&#160;(14)</td><td width="30%" class="tabledata" >C9&#8212;C10</td><td width="20%" class="tabledata" >1.517&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >F1'&#8212;C1</td><td width="20%" class="tabledata" >1.436&#160;(13)</td><td width="30%" class="tabledata" >C9&#8212;H9A</td><td width="20%" class="tabledata" >0.9800</td></tr><tr><td width="30%" class="tabledata" >F2'&#8212;C1</td><td width="20%" class="tabledata" >1.219&#160;(13)</td><td width="30%" class="tabledata" >C10&#8212;H10A</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >F3'&#8212;C1</td><td width="20%" class="tabledata" >1.167&#160;(12)</td><td width="30%" class="tabledata" >C10&#8212;H10B</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >F4&#8212;C2</td><td width="20%" class="tabledata" >1.395&#160;(13)</td><td width="30%" class="tabledata" >C10&#8212;H10C</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >F5&#8212;C2</td><td width="20%" class="tabledata" >1.274&#160;(12)</td><td width="30%" class="tabledata" >C11&#8212;H11A</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >F6&#8212;C2</td><td width="20%" class="tabledata" >1.404&#160;(11)</td><td width="30%" class="tabledata" >C11&#8212;H11B</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >F4'&#8212;C2</td><td width="20%" class="tabledata" >1.405&#160;(14)</td><td width="30%" class="tabledata" >C11&#8212;H11C</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >F5'&#8212;C2</td><td width="20%" class="tabledata" >1.474&#160;(13)</td><td width="30%" class="tabledata" >O1&#8212;C12</td><td width="20%" class="tabledata" >1.237&#160;(9)</td></tr><tr><td width="30%" class="tabledata" >F6'&#8212;C2</td><td width="20%" class="tabledata" >1.313&#160;(15)</td><td width="30%" class="tabledata" >O2&#8212;C12</td><td width="20%" class="tabledata" >1.290&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >N&#8212;C11</td><t

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