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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="./at2615.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2615sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2615sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2615Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2615sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2615checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/citedin?at2615" ><img src="../../../../../graphics/citedinborder.gif" alt="cited in" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=furyl%20or%20propen&amp;from=at2615" ><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><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o1951&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808029152">doi:10.1107/S1600536808029152</a></font> ]</p></div>
 28<h3>3-(5-Methyl-2-furyl)-1-(<span class="it"><i>p</i></span>-tolyl)-2-propen-1-one</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Guo,%20H.-M.">H.-M.  Guo</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wang,%20X.-B.">X.-B.  Wang</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Jian,%20F.-F.">F.-F.  Jian</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>The title compound, C<span class="inf"><sub>15</sub></span>H<span class="inf"><sub>14</sub></span>O<span class="inf"><sub>2</sub></span>, was prepared from 4-methylhypnone and 5-methylfurfural by Clasion-Schmidt condensation. All of the bond lengths and bond angles are in normal ranges. The dihedral angle formed by the benzene ring and furan ring is 5.31&nbsp;(2).</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">3-(5-Methyl-2-furyl)-1-(<i>p</i>-tolyl)-2-propen-1-one </a><ul>
 49<li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
 50<li><a title="Data collection" href="#datacollection1">Data collection</a></li>
 51<li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
 52<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 53<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
 54<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 55<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 56</ul></li>
 57<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 58</ul>
 59</div>
 60<!-- endcontentslistdiv -->
 61
 62<div class="comment">
 63<a name="comment"></a>
 64<div class="heading2">
 65Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 66</div>
 67<!-- endheading2div --><p>Among flavonoids, chalcones have been identified as interesting compounds having
 68multiple biological actions which include antiinflammatory (Hsieh <i>et
 69al.</i>,1998) and antioxidant (Anto <i>et al.</i>, 1994). Of
 70particular
 71interest, the effectiveness of chalcones against cancer has been investigated
 72(De Vincenzo <i>et al.</i>, 2000; Dimmock <i>et al.</i>, 1998).
 73As part of our
 74search for new biologically active compounds we synthesized the title compound
 75(I), and describe its structure here.</p><p>In the structure of (I) (Fig. 1), all of the bond lengths and bond angles fall
 76in the normal range (Zhou, 2007; Ali <i>et al.</i>, 2005). The
 77dihedral
 78angles formed by the benzene ring and furan ring is 5.31&#160;(2)&#176;. There are some
 79weak C&#8212;H&#183;&#183;&#183;O hydrogen bonds in the crystal structure (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 biological activity of chalcones, see: Hsieh <i>et al.</i>
 90(1998);</p><p>Anto <i>et al.</i> (1994). For the effectiveness of chalcones against
 91cancer,
 92see: De Vincenzo <i>et al.</i>  (2000); Dimmock <i>et al.</i>
 93(1998).</p><p>For bond-length and angle data, see: Ali <i>et al.</i> (2005);  Zhou
 94(2007).</p>
 95</div>
 96<!-- endrelatedliteraturediv -->
 97
 98
 99<div class="experimental">
100<a name="experimental"></a>
101<div class="heading2">
102Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
103</div>
104<!-- endheading2div --><p>A mixture of the 5-methylfurfural (0.02 mol), and 4-methylhypnone (0.02 mol)
105and 10% NaOH (10 ml) was stirred in ethanol (30 mL) for 3 h to afford the
106title compound (yield 85%). Single crystals suitable for X-ray measurements
107were obtained by recrystallization from ethanol at room temperature.</p>
108</div>
109<!-- endexperimentaldiv -->
110
111
112<div class="refinement">
113<a name="refinement"></a>
114<div class="heading2">
115Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
116</div>
117<!-- endheading2div --><p>H atoms were fixed geometrically and allowed to ride on their attached atoms,
118with C&#8212;H distances = 0.93-0.96 &#197;, and with
119<i>U</i><sub>iso</sub>=1.2&#8211;1.5<i>U</i><sub>eq</sub>.</p>
120</div>
121<!-- endrefinementdiv -->
122
123
124<div class="computingdetails">
125<a name="computingdetails"></a>
126<div class="heading2">
127Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
128</div>
129<!-- endheading2div --><p>Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).</p>
130</div>
131<!-- endcomputingdetailsdiv -->
132
133
134<div class="schemes">
135<a href="./at2615scheme1.gif"></a>
136</div>
137<!-- endschemesdiv -->
138
139<div class="figures">
140
141<div class="tablewrap">
142<a name="figures"></a>
143<div class="heading2">
144Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
145</div>
146<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
147<colgroup span="2">
148<col width="110"></col>
149<col></col>
150</colgroup>
151<tr><td class="nodecs" align="center" width="110">
152<a href="./at2615fig1.html"><img width="100" src="./at2615fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
153<br /><a href="./at2615fig2.html"><img width="100" src="./at2615fig2thm.gif" alt="[Figure 2]" align="middle"/></a>
154<br /></td><td class="nodecs" valign="middle" >The structure of the title compound showing 30% probability displacement
155ellipsoids and the atom-numbering scheme.</td></tr></table>
156</div>
157
158</div>
159<!-- endfiguresdiv -->
160
161<div class="datablock1">
162
163
164<div class="heading2">
165<a name="chemicalname1"></a>3-(5-Methyl-2-furyl)-1-(<i>p</i>-tolyl)-2-propen-1-one <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
166</div>
167<!-- endheading2div -->
168
169
170<div class="tablewrapcrystaldatalong">
171<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">
172<colgroup span="2">
173<col width="50%"></col>
174<col width="50%"></col>
175</colgroup>
176<tr><td width="50%" class="tabledata" >C<sub>15</sub>H<sub>14</sub>O<sub>2</sub></td><td width="50%" class="tabledata" ><i>F</i>(000) = 480</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 226.26</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.206 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>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation, <span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  -P 2ybc</td><td width="50%" class="tabledata" >Cell parameters from 1770 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 8.0394 (8) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 0.4&#8211;27.5&#176;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 17.0278 (17) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.08 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 10.6550 (8) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 121.347 (6)&#176;</td><td width="50%" class="tabledata" >Bar, colourless</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 1245.7 (2)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.2 &#215; 0.2 &#215; 0.2 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 4</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
177</div>
178<!-- endtablewrapcrystaldatalongdiv -->
179
180<div class="tablewrapdatacollectionlong">
181<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">
182<colgroup span="2">
183<col width="50%"></col>
184<col width="50%"></col>
185</colgroup>
186<tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector <br />diffractometer</td><td width="50%" class="tabledata" >1706 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.026</td></tr><tr><td width="50%" class="tabledata" >graphite</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 28.2&#176;, <span style="font-family:Times">&#952;</span><sub>min</sub> = 2.4&#176;</td></tr><tr><td width="50%" class="tabledata" >phi and <span style="font-family:Times">&#969;</span> scans</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>8<span style="font-family:Times">&#8594;</span>10</td></tr><tr><td width="50%" class="tabledata" >7980 measured reflections</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>17<span style="font-family:Times">&#8594;</span>22</td></tr><tr><td width="50%" class="tabledata" >2985 independent reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>13<span style="font-family:Times">&#8594;</span>13</td></tr></table><!-- endtabledatatable -->
187</div>
188<!-- endtablewrapdatacollectionlongdiv -->
189
190<div class="tablewraprefinementdatalong">
191<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">
192<colgroup span="2">
193<col width="50%"></col>
194<col width="50%"></col>
195</colgroup>
196<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>)] = 0.043</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>) = 0.136</td><td width="50%" class="tabledata" >    <i>w</i> = 1/[<span style="font-family:Times">&#963;</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0613<i>P</i>)<sup>2</sup> + 0.0738<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> = 1.02</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" >2985 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.17 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >155 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>0.11 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >0 restraints</td><td width="50%" class="tabledata" >Extinction correction: SHELXL, Fc<sup>*</sup>=kFc[1+0.001xFc<sup>2</sup><span style="font-family:Times">&#955;</span><sup>3</sup>/sin(2<span style="font-family:Times">&#952;</span>)]<sup>-1/4</sup></td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" >Extinction coefficient: 0.011 (3)</td></tr></table><!-- endtabledatatable -->
197</div>
198<!-- endtablewraprefinementdatalongdiv -->
199
200<div class="tablewrapcrystaldatashort">
201<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">
202<colgroup span="2">
203<col width="50%"></col>
204<col width="50%"></col>
205</colgroup>
206<tr><td width="50%" class="tabledata" >C<sub>15</sub>H<sub>14</sub>O<sub>2</sub></td><td width="50%" class="tabledata" ><i>V</i> = 1245.7 (2)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 226.26</td><td width="50%" class="tabledata" ><i>Z</i> = 4</td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 8.0394 (8) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.08 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 17.0278 (17) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 10.6550 (8) &#197;</td><td width="50%" class="tabledata" >0.2 &#215; 0.2 &#215; 0.2 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 121.347 (6)&#176;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
207</div>
208<!-- endtablewrapcrystaldatashortdiv -->
209
210<div class="tablewrapdatacollectionshort">
211<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">
212<colgroup span="2">
213<col width="50%"></col>
214<col width="50%"></col>
215</colgroup>
216<tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector <br />diffractometer</td><td width="50%" class="tabledata" >1706 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >7980 measured reflections</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.026</td></tr><tr><td width="50%" class="tabledata" >2985 independent reflections</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 28.2&#176;</td></tr></table><!-- endtabledatatable -->
217</div>
218<!-- endtablewrapdatacollectionshortdiv -->
219
220<div class="tablewraprefinementdatashort">
221<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">
222<colgroup span="2">
223<col width="50%"></col>
224<col width="50%"></col>
225</colgroup>
226<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>)] = 0.043</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>) = 0.136</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.17 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> = 1.02</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.11 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2985 reflections</td><td width="50%" class="tabledata" >Absolute structure:  ?</td></tr><tr><td width="50%" class="tabledata" >155 parameters</td><td width="50%" class="tabledata" >Flack parameter: ?</td></tr><tr><td width="50%" class="tabledata" >0 restraints</td><td width="50%" class="tabledata" >Rogers parameter: ?</td></tr></table><!-- endtabledatatable -->
227</div>
228<!-- endtablewraprefinementdatashortdiv -->
229<div class="specialdetails">
230
231<div class="tablewrap">
232<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
233<table style="table-layout:fixed" width="100%" class="tabledata">
234<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)
235are estimated using the full covariance matrix. The cell e.s.d.'s are taken
236into account individually in the estimation of e.s.d.'s in distances, angles
237and torsion angles; correlations between e.s.d.'s in cell parameters are only
238used when they are defined by crystal symmetry. An approximate (isotropic)
239treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
240planes.</p></td></tr>
241<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
242<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
243<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
244negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
245<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>.
246and is not relevant to the choice of reflections for refinement.
247<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
248as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
249even larger.</p></td></tr></table>
250</div>
251
252</div>
253<!-- endspecialdetailsdiv -->
254
255<div class="tablewrapcoords">
256<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" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.32694 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.22464 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.56944 (10)</td><td class="tabledata" >0.0574 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.14482 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.01503 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.24561 (13)</td><td class="tabledata" >0.0810 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5507 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.33021 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7020 (2)</td><td class="tabledata" >0.0892 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6226</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3521</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7991</td><td class="tabledata" >0.134*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6395</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3140</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6722</td><td class="tabledata" >0.134*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4632</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3691</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6347</td><td class="tabledata" >0.134*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4379 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.26168 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.70182 (17)</td><td class="tabledata" >0.0582 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4181 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.22529 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.80412 (18)</td><td class="tabledata" >0.0656 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4779</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2393</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9026</td><td class="tabledata" >0.079*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2899 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.16169 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.73553 (18)</td><td class="tabledata" >0.0665 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2497</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1259</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7804</td><td class="tabledata" >0.080*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2364 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.16241 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.59293 (16)</td><td class="tabledata" >0.0545 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1121 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.11417 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.47132 (18)</td><td class="tabledata" >0.0590 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0541</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0723</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4903</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0686 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.12165 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.33318 (17)</td><td class="tabledata" >0.0577 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1275</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1613</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3099</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0699 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.06898 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21687 (17)</td><td class="tabledata" >0.0591 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.1224 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.08231 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.06208 (16)</td><td class="tabledata" >0.0558 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0379 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.13889 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.02027 (18)</td><td class="tabledata" >0.0683 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0550</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1724</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0908</td><td class="tabledata" >0.082*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0888 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.14648 (11)</td><td class="tabledata" >0.1236 (2)</td><td class="tabledata" >0.0761 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" >0.0287</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1850</td><td class="tabledata" >0.1483</td><td class="tabledata" >0.091*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.2260 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.09881 (10)</td><td class="tabledata" >0.23223 (19)</td><td class="tabledata" >0.0701 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.3126 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.04334 (11)</td><td class="tabledata" >0.1911 (2)</td><td class="tabledata" >0.0802 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13A</td><td class="tabledata" >0.4077</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0108</td><td class="tabledata" >0.2624</td><td class="tabledata" >0.096*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.2624 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.03474 (10)</td><td class="tabledata" >0.04727 (19)</td><td class="tabledata" >0.0734 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14A</td><td class="tabledata" >0.3235</td><td class="tabledata" >0.0036</td><td class="tabledata" >0.0231</td><td class="tabledata" >0.088*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.2803 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.10657 (13)</td><td class="tabledata" >0.3896 (2)</td><td class="tabledata" >0.0940 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15A</td><td class="tabledata" >0.2064</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1483</td><td class="tabledata" >0.3979</td><td class="tabledata" >0.141*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15B</td><td class="tabledata" >0.2525</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0582</td><td class="tabledata" >0.4215</td><td class="tabledata" >0.141*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15C</td><td class="tabledata" >0.4168</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1181</td><td class="tabledata" >0.4500</td><td class="tabledata" >0.141*</td><td class="tabledata" ></td></tr></table>
257</div>
258<!-- endtablewrapcoordsdiv -->
259<div class="tablewrapadps">
260<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" >O1</td><td class="tabledata" >0.0672 (6)</td><td class="tabledata" >0.0599 (6)</td><td class="tabledata" >0.0517 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0065 (5)</td><td class="tabledata" >0.0355 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0031 (5)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.1026 (9)</td><td class="tabledata" >0.0684 (7)</td><td class="tabledata" >0.0750 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0265 (7)</td><td class="tabledata" >0.0484 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0067 (6)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.1063 (15)</td><td class="tabledata" >0.0854 (13)</td><td class="tabledata" >0.0788 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0308 (11)</td><td class="tabledata" >0.0503 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0160 (10)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0607 (9)</td><td class="tabledata" >0.0627 (9)</td><td class="tabledata" >0.0534 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0021 (7)</td><td class="tabledata" >0.0313 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0068 (7)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0744 (10)</td><td class="tabledata" >0.0738 (10)</td><td class="tabledata" >0.0502 (9)</td><td class="tabledata" >0.0001 (9)</td><td class="tabledata" >0.0335 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0025 (8)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0812 (11)</td><td class="tabledata" >0.0691 (10)</td><td class="tabledata" >0.0588 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0043 (9)</td><td class="tabledata" >0.0430 (9)</td><td class="tabledata" >0.0049 (8)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0587 (9)</td><td class="tabledata" >0.0546 (9)</td><td class="tabledata" >0.0566 (9)</td><td class="tabledata" >0.0013 (7)</td><td class="tabledata" >0.0345 (7)</td><td class="tabledata" >0.0025 (7)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0630 (9)</td><td class="tabledata" >0.0544 (9)</td><td class="tabledata" >0.0658 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0025 (7)</td><td class="tabledata" >0.0379 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0015 (7)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0614 (9)</td><td class="tabledata" >0.0544 (9)</td><td class="tabledata" >0.0602 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0044 (7)</td><td class="tabledata" >0.0337 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (7)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0624 (9)</td><td class="tabledata" >0.0513 (9)</td><td class="tabledata" >0.0649 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0011 (7)</td><td class="tabledata" >0.0341 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0021 (7)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0567 (9)</td><td class="tabledata" >0.0517 (8)</td><td class="tabledata" >0.0568 (9)</td><td class="tabledata" >0.0029 (7)</td><td class="tabledata" >0.0280 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0030 (7)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0672 (10)</td><td class="tabledata" >0.0725 (11)</td><td class="tabledata" >0.0608 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0082 (8)</td><td class="tabledata" >0.0302 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0020 (8)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0758 (12)</td><td class="tabledata" >0.0849 (12)</td><td class="tabledata" >0.0676 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0017 (10)</td><td class="tabledata" >0.0374 (10)</td><td class="tabledata" >0.0088 (9)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0721 (11)</td><td class="tabledata" >0.0747 (11)</td><td class="tabledata" >0.0597 (11)</td><td class="tabledata" >0.0223 (9)</td><td class="tabledata" >0.0315 (9)</td><td class="tabledata" >0.0060 (8)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0872 (13)</td><td class="tabledata" >0.0762 (12)</td><td class="tabledata" >0.0610 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0049 (10)</td><td class="tabledata" >0.0273 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0138 (9)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0856 (12)</td><td class="tabledata" >0.0631 (10)</td><td class="tabledata" >0.0683 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0131 (9)</td><td class="tabledata" >0.0378 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0096 (8)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.1016 (14)</td><td class="tabledata" >0.1128 (16)</td><td class="tabledata" >0.0632 (12)</td><td class="tabledata" >0.0270 (12)</td><td class="tabledata" >0.0398 (11)</td><td class="tabledata" >0.0108 (10)</td></tr></table>
261</div>
262<!-- endtablewrapadpsdiv -->
263<div class="tablewrapgeomlong">
264<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">
265<colgroup span="4">
266<col width="30%"></col>
267<col width="20%"></col>
268<col width="30%"></col>
269<col width="20%"></col>
270</colgroup>
271<tr><td width="30%" class="tabledata" >O1&#8212;C2</td><td width="20%" class="tabledata" >1.3689&#160;(17)</td><td width="30%" class="tabledata" >C7&#8212;H7A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C5</td><td width="20%" class="tabledata" >1.3800&#160;(16)</td><td width="30%" class="tabledata" >C8&#8212;C9</td><td width="20%" class="tabledata" >1.492&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >O2&#8212;C8</td><td width="20%" class="tabledata" >1.2218&#160;(17)</td><td width="30%" class="tabledata" >C9&#8212;C10</td><td width="20%" class="tabledata" >1.379&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2</td><td width="20%" class="tabledata" >1.477&#160;(2)</td><td width="30%" class="tabledata" >C9&#8212;C14</td><td width="20%" class="tabledata" >1.384&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;H1A</td><td width="20%" class="tabledata" >0.9600</td><td width="30%" class="tabledata" >C10&#8212;C11</td><td width="20%" class="tabledata" >1.372&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;H1B</td><td width="20%" class="tabledata" >0.9600</td><td width="30%" class="tabledata" >C10&#8212;H10A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;H1C</td><td width="20%" class="tabledata" >0.9600</td><td width="30%" class="tabledata" >C11&#8212;C12</td><td width="20%" class="tabledata" >1.374&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3</td><td width="20%" class="tabledata" >1.333&#160;(2)</td><td width="30%" class="tabledata" >C11&#8212;H11A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4</td><td width="20%" class="tabledata" >1.409&#160;(2)</td><td width="30%" class="tabledata" >C12&#8212;C13</td><td width="20%" class="tabledata" >1.374&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;H3A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C12&#8212;C15</td><td width="20%" class="tabledata" >1.503&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5</td><td width="20%" class="tabledata" >1.347&#160;(2)</td><td width="30%" class="tabledata" >C13&#8212;C14</td><td width="20%" class="tabledata" >1.374&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C13&#8212;H13A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6</td><td width="20%" class="tabledata" >1.416&#160;(2)</td><td width="30%" class="tabledata" >C14&#8212;H14A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7</td><td width="20%" class="tabledata" >1.330&#160;(2)</td><td width="30%" class="tabledata" >C15&#8212;H15A</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;H6A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C15&#8212;H15B</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8</td><td width="20%" class="tabledata" >1.464&#160;(2)</td><td width="30%" class="tabledata" >C15&#8212;H15C</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >C2&#8212;O1&#8212;C5</td><td width="20%" class="tabledata" >106.82&#160;(11)</td><td width="30%" class="tabledata" >O2&#8212;C8&#8212;C9</td><td width="20%" class="tabledata" >119.91&#160;(14)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;H1A</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C7&#8212;C8&#8212;C9</td><td width="20%" class="tabledata" >119.74&#160;(14)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;H1B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C10&#8212;C9&#8212;C14</td><td width="20%" class="tabledata" >117.28&#160;(15)</td></tr><tr><td width="30%" class="tabledata" >H1A&#8212;C1&#8212;H1B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C10&#8212;C9&#8212;C8</td><td width="20%" class="tabledata" >124.02&#160;(14)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;H1C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C14&#8212;C9&#8212;C8</td><td width="20%" class="tabledata" >118.69&#160;(15)</td></tr><tr><td width="30%" class="tabledata" >H1A&#8212;C1&#8212;H1C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C11&#8212;C10&#8212;C9</td><td width="20%" class="tabledata" >121.08&#160;(16)</td></tr><tr><td width="30%" class="tabledata" >H1B&#8212;C1&#8212;H1C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C11&#8212;C10&#8212;H10A</td><td width="20%" class="tabledata" >119.5</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C2&#8212;O1</td><td width="20%" class="tabledata" >109.70&#160;(14)</td><td width="30%" class="tabledata" >C9&#8212;C10&#8212;H10A</td><td width="20%" class="tabledata" >119.5</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C2&#8212;C1</td><td width="20%" class="tabledata" >134.46&#160;(16)</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;C12</td><td width="20%" class="tabledata" >121.87&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C2&#8212;C1</td><td width="20%" class="tabledata" >115.83&#160;(13)</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;H11A</td><td width="20%" class="tabledata" >119.1</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3&#8212;C4</td><td width="20%" class="tabledata" >107.42&#160;(15)</td><td width="30%" class="tabledata" >C12&#8212;C11&#8212;H11A</td><td width="20%" class="tabledata" >119.1</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3&#8212;H3A</td><td width="20%" class="tabledata" >126.3</td><td width="30%" class="tabledata" >C11&#8212;C12&#8212;C13</td><td width="20%" class="tabledata" >117.08&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C3&#8212;H3A</td><td width="20%" class="tabledata" >126.3</td><td width="30%" class="tabledata" >C11&#8212;C12&#8212;C15</td><td width="20%" class="tabledata" >121.90&#160;(18)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C4&#8212;C3</td><td width="20%" class="tabledata" >107.23&#160;(14)</td><td width="30%" class="tabledata" >C13&#8212;C12&#8212;C15</td><td width="20%" class="tabledata" >121.02&#160;(18)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C4&#8212;H4A</td><td width="20%" class="tabledata" >126.4</td><td width="30%" class="tabledata" >C12&#8212;C13&#8212;C14</td><td width="20%" class="tabledata" >121.72&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4&#8212;H4A</td><td width="20%" class="tabledata" >126.4</td><td width="30%" class="tabledata" >C12&#8212;C13&#8212;H13A</td><td width="20%" class="tabledata" >119.1</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;O1</td><td width="20%" class="tabledata" >108.82&#160;(13)</td><td width="30%" class="tabledata" >C14&#8212;C13&#8212;H13A</td><td width="20%" class="tabledata" >119.1</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;C6</td><td width="20%" class="tabledata" >133.33&#160;(14)</td><td width="30%" class="tabledata" >C13&#8212;C14&#8212;C9</td><td width="20%" class="tabledata" >120.96&#160;(17)</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C5&#8212;C6</td><td width="20%" class="tabledata" >117.85&#160;(13)</td><td width="30%" class="tabledata" >C13&#8212;C14&#8212;H14A</td><td width="20%" class="tabledata" >119.5</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >127.68&#160;(15)</td><td width="30%" class="tabledata" >C9&#8212;C14&#8212;H14A</td><td width="20%" class="tabledata" >119.5</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C6&#8212;H6A</td><td width="20%" class="tabledata" >116.2</td><td width="30%" class="tabledata" >C12&#8212;C15&#8212;H15A</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6&#8212;H6A</td><td width="20%" class="tabledata" >116.2</td><td width="30%" class="tabledata" >C12&#8212;C15&#8212;H15B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7&#8212;C8</td><td width="20%" class="tabledata" >121.64&#160;(14)</td><td width="30%" class="tabledata" >H15A&#8212;C15&#8212;H15B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7&#8212;H7A</td><td width="20%" class="tabledata" >119.2</td><td width="30%" class="tabledata" >C12&#8212;C15&#8212;H15C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C7&#8212;H7A</td><td width="20%" class="tabledata" >119.2</td><td width="30%" class="tabledata" >H15A&#8212;C15&#8212;H15C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >O2&#8212;C8&#8212;C7</td><td width="20%" class="tabledata" >120.35&#160;(15)</td><td width="30%" class="tabledata" >H15B&#8212;C15&#8212;H15C</td><td width="20%" class="tabledata" >109.5</td></tr></table>
272</div>
273<!-- endtablewrapgeomlongdiv --><!-- endcoord --><!-- endadp --><!-- startgeom --><!-- endgeom -->
274
275</div>
276<!-- enddatablockdiv --><a name="extratables"></a>
277<div class="references">
278<a name="references"></a><a class="buttons…

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