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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="./bi2326.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2326sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2326sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./bi2326Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./bi2326sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./bi2326checkcif.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=diphenylamino%20or%20benzaldehyde&amp;from=bi2326" ><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="./bi2326contents.gif" alt="bi2326 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2009). E<b>65</b>, o149&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808042311">doi:10.1107/S1600536808042311</a></font> ]</p></div>
 28<h3>4-(Diphenylamino)benzaldehyde</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wang,%20H.">H.  Wang</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Xu,%20W.">W.  Xu</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhang,%20B.">B.  Zhang</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Xiao,%20W.">W.  Xiao</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wu,%20H.">H.  Wu</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>19</sub></span>H<span class="inf"><sub>15</sub></span>NO, the N atom adopts an approximately trigonal-planar geometry, lying 0.07&nbsp;(1)&nbsp;&Aring; from the plane defined by its three neighbouring C atoms. The two phenyl rings and the benzaldehyde group form dihedral angles of 53.0&nbsp;(1)/47.2&nbsp;(1) and 29.0&nbsp;(1)&deg;, respectively, with this central plane.</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">4-(Diphenylamino)benzaldehyde </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>Arylamine derivatives are common intermediates in the synthesis of many
 68compounds and polymers (Yao <i>et al.</i>, 2006; Beller, 1995).
 69We became
 70interested in using the Vilsmeier reaction to obtain the title compound, which
 71is a good intermediate for several compounds (Wang <i>et al.</i>,
 722005). In
 73the crystal structure (Fig. 1), the bond lengths and angles are within normal
 74ranges.</p>
 75</div>
 76<!-- endcommentdiv -->
 77
 78
 79<div class="relatedliterature">
 80<a name="relatedliterature"></a>
 81<div class="heading2">
 82Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 83</div>
 84<!-- endheading2div --><p>For details of the synthesis, see: Wang &amp; Zhou (2000). For arylamines,
 85see:
 86Beller (1995); Wang <i>et al.</i> (2005); Yao <i>et al.</i>
 87(2006).</p>
 88</div>
 89<!-- endrelatedliteraturediv -->
 90
 91
 92<div class="experimental">
 93<a name="experimental"></a>
 94<div class="heading2">
 95Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 96</div>
 97<!-- endheading2div --><p>The title compound was synthesised according to the published procedure (Wang &amp;
 98Zhou, 2000) and recrystallized from chloroform.</p>
 99</div>
100<!-- endexperimentaldiv -->
101
102
103<div class="refinement">
104<a name="refinement"></a>
105<div class="heading2">
106Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
107</div>
108<!-- endheading2div --><p>All H atoms were placed in geometrically idealized positions with C&#8212;H = 0.93 &#197; and refined using a riding model, with <i>U</i><sub>iso</sub>(H) =
1091.2<i>U</i><sub>eq</sub>(C).</p>
110</div>
111<!-- endrefinementdiv -->
112
113
114<div class="computingdetails">
115<a name="computingdetails"></a>
116<div class="heading2">
117Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
118</div>
119<!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 2000); cell refinement: <i>SAINT</i> (Bruker, 2000); data reduction: <i>SAINT</i> (Bruker, 2000); 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>SHELXTL</i> (Sheldrick, 2008).</p>
120</div>
121<!-- endcomputingdetailsdiv -->
122
123
124<div class="schemes">
125<a href="./bi2326scheme1.gif"></a>
126</div>
127<!-- endschemesdiv -->
128
129<div class="figures">
130
131<div class="tablewrap">
132<a name="figures"></a>
133<div class="heading2">
134Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
135</div>
136<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
137<colgroup span="2">
138<col width="110"></col>
139<col></col>
140</colgroup>
141<tr><td class="nodecs" align="center" width="110">
142<a href="./bi2326fig1.html"><img width="100" src="./bi2326fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
143</td><td class="nodecs" valign="middle" >
144<font size="2">Fig. 1.  Molecular structure of the title compound showing displacement ellipsoids at 50%
145probability for non-H atoms.</font>
146</td></tr>
147</table>
148</div>
149
150</div>
151<!-- endfiguresdiv -->
152
153<div class="datablock1">
154
155
156<div class="heading2">
157<a name="chemicalname1"></a>4-(Diphenylamino)benzaldehyde <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
158</div>
159<!-- endheading2div -->
160
161
162<div class="tablewrapcrystaldatalong">
163<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">
164<colgroup span="2">
165<col width="50%"></col>
166<col width="50%"></col>
167</colgroup>
168<tr><td width="50%" class="tabledata" >C<sub>19</sub>H<sub>15</sub>NO</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 576</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 273.32</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.223 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 <br /><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 843 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 12.1188 (8) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 2.6&#8211;18.1&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 11.4342 (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>c</i> = 10.9560 (7) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 292 K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 102.082 (2)&#186;</td><td width="50%" class="tabledata" >Needle, colorless</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 1484.53 (17)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.40 &#215; 0.10 &#215; 0.04 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 4</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
169</div>
170<!-- endtablewrapcrystaldatalongdiv -->
171
172<div class="tablewrapdatacollectionlong">
173<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">
174<colgroup span="2">
175<col width="50%"></col>
176<col width="50%"></col>
177</colgroup>
178<tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >2898 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >1393 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Monochromator: graphite</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.087</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 292 K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 26.0&#186;</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#966;</span> and <span style="font-family:Times">&#969;</span> scans</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>min</sub> = 1.7&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2000)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>14&#8594;14</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.971, <i>T</i><sub>max</sub> = 0.997</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>14&#8594;14</td></tr><tr><td width="50%" class="tabledata" >12673 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>13&#8594;13</td></tr></table><!-- endtabledatatable -->
179</div>
180<!-- endtablewrapdatacollectionlongdiv -->
181
182<div class="tablewraprefinementdatalong">
183<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">
184<colgroup span="2">
185<col width="50%"></col>
186<col width="50%"></col>
187</colgroup>
188<tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >H-atom parameters constrained</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>)] = 0.056</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>) + (0.0688<i>P</i>)<sup>2</sup>] <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>wR</i>(<i>F</i><sup>2</sup>) = 0.153</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" ><i>S</i> = 0.91</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.14 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2898 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.13 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >191 parameters</td><td width="50%" class="tabledata" >Extinction correction: SHELXL97 (Sheldrick, 2008), 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: 0.007 (2)</td></tr><tr><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
189</div>
190<!-- endtablewraprefinementdatalongdiv -->
191
192<div class="tablewrapcrystaldatashort">
193<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">
194<colgroup span="2">
195<col width="50%"></col>
196<col width="50%"></col>
197</colgroup>
198<tr><td width="50%" class="tabledata" >C<sub>19</sub>H<sub>15</sub>NO</td><td width="50%" class="tabledata" ><i>V</i> = 1484.53 (17)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 273.32</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></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 12.1188 (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> = 11.4342 (8) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 292 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 10.9560 (7) &#197;</td><td width="50%" class="tabledata" >0.40 &#215; 0.10 &#215; 0.04 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 102.082 (2)&#186;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
199</div>
200<!-- endtablewrapcrystaldatashortdiv -->
201
202<div class="tablewrapdatacollectionshort">
203<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">
204<colgroup span="2">
205<col width="50%"></col>
206<col width="50%"></col>
207</colgroup>
208<tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >2898 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2000)</td><td width="50%" class="tabledata" >1393 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.971, <i>T</i><sub>max</sub> = 0.997</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.087</td></tr><tr><td width="50%" class="tabledata" >12673 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
209</div>
210<!-- endtablewrapdatacollectionshortdiv -->
211
212<div class="tablewraprefinementdatashort">
213<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">
214<colgroup span="2">
215<col width="50%"></col>
216<col width="50%"></col>
217</colgroup>
218<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>)] = 0.056</td><td width="50%" class="tabledata" >191 parameters</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.153</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 0.91</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.14 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2898 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.13 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr></table><!-- endtabledatatable -->
219</div>
220<!-- endtablewraprefinementdatashortdiv -->
221<div class="specialdetails">
222
223<div class="tablewrap">
224<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
225<table style="table-layout:fixed" width="100%" class="tabledata">
226<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)
227are estimated using the full covariance matrix. The cell e.s.d.'s are taken
228into account individually in the estimation of e.s.d.'s in distances, angles
229and torsion angles; correlations between e.s.d.'s in cell parameters are only
230used when they are defined by crystal symmetry. An approximate (isotropic)
231treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
232planes.</p></td></tr>
233<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
234<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
235<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
236negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
237<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>.
238and is not relevant to the choice of reflections for refinement.
239<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
240as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
241even larger.</p></td></tr></table>
242</div>
243
244</div>
245<!-- endspecialdetailsdiv -->
246
247<div class="tablewrapcoords">
248<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" >C1</td><td class="tabledata" >0.7834 (2)</td><td class="tabledata" >0.14287 (18)</td><td class="tabledata" >0.0025 (2)</td><td class="tabledata" >0.0483 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.6819 (2)</td><td class="tabledata" >0.09360 (19)</td><td class="tabledata" >0.0112 (3)</td><td class="tabledata" >0.0587 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2</td><td class="tabledata" >0.6307</td><td class="tabledata" >0.1360</td><td class="tabledata" >0.0460</td><td class="tabledata" >0.070*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.6555 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0192 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0318 (3)</td><td class="tabledata" >0.0624 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3</td><td class="tabledata" >0.5864</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0520</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0266</td><td class="tabledata" >0.075*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.7312 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0821 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0817 (3)</td><td class="tabledata" >0.0637 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4</td><td class="tabledata" >0.7136</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1578</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1102</td><td class="tabledata" >0.076*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.8329 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0340 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0896 (3)</td><td class="tabledata" >0.0659 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5</td><td class="tabledata" >0.8841</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0771</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1238</td><td class="tabledata" >0.079*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.8601 (2)</td><td class="tabledata" >0.0793 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0468 (2)</td><td class="tabledata" >0.0574 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6</td><td class="tabledata" >0.9295</td><td class="tabledata" >0.1116</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0514</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.9178 (2)</td><td class="tabledata" >0.27936 (18)</td><td class="tabledata" >0.1276 (2)</td><td class="tabledata" >0.0492 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.9540 (2)</td><td class="tabledata" >0.2101 (2)</td><td class="tabledata" >0.2309 (3)</td><td class="tabledata" >0.0645 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8</td><td class="tabledata" >0.9076</td><td class="tabledata" >0.1514</td><td class="tabledata" >0.2505</td><td class="tabledata" >0.077*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >1.0605 (3)</td><td class="tabledata" >0.2283 (3)</td><td class="tabledata" >0.3059 (3)</td><td class="tabledata" >0.0787 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9</td><td class="tabledata" >1.0850</td><td class="tabledata" >0.1817</td><td class="tabledata" >0.3759</td><td class="tabledata" >0.094*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >1.1294 (3)</td><td class="tabledata" >0.3147 (3)</td><td class="tabledata" >0.2769 (3)</td><td class="tabledata" >0.0790 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10</td><td class="tabledata" >1.2007</td><td class="tabledata" >0.3263</td><td class="tabledata" >0.3267</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >1.0929 (3)</td><td class="tabledata" >0.3832 (2)</td><td class="tabledata" >0.1750 (3)</td><td class="tabledata" >0.0811 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11</td><td class="tabledata" >1.1392</td><td class="tabledata" >0.4421</td><td class="tabledata" >0.1555</td><td class="tabledata" >0.097*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.9878 (2)</td><td class="tabledata" >0.3656 (2)</td><td class="tabledata" >0.1008 (3)</td><td class="tabledata" >0.0639 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12</td><td class="tabledata" >0.9638</td><td class="tabledata" >0.4128</td><td class="tabledata" >0.0312</td><td class="tabledata" >0.077*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.7402 (2)</td><td class="tabledata" >0.35282 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (2)</td><td class="tabledata" >0.0475 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.6713 (2)</td><td class="tabledata" >0.34636 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1196 (3)</td><td class="tabledata" >0.0593 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14</td><td class="tabledata" >0.6724</td><td class="tabledata" >0.2797</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1679</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.6009 (2)</td><td class="tabledata" >0.43842 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1657 (3)</td><td class="tabledata" >0.0612 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15</td><td class="tabledata" >0.5539</td><td class="tabledata" >0.4320</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2442</td><td class="tabledata" >0.073*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.5989 (2)</td><td class="tabledata" >0.53936 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0979 (3)</td><td class="tabledata" >0.0556 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.6677 (2)</td><td class="tabledata" >0.5467 (2)</td><td class="tabledata" >0.0200 (3)</td><td class="tabledata" >0.0605 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17</td><td class="tabledata" >0.6668</td><td class="tabledata" >0.6142</td><td class="tabledata" >0.0673</td><td class="tabledata" >0.073*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.7375 (2)</td><td class="tabledata" >0.45501 (19)</td><td class="tabledata" >0.0682 (3)</td><td class="tabledata" >0.0577 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18</td><td class="tabledata" >0.7830</td><td class="tabledata" >0.4610</td><td class="tabledata" >0.1476</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.5231 (2)</td><td class="tabledata" >0.6343 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1488 (3)</td><td class="tabledata" >0.0772 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19</td><td class="tabledata" >0.4757</td><td class="tabledata" >0.6210</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2260</td><td class="tabledata" >0.093*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.81100 (18)</td><td class="tabledata" >0.25939 (15)</td><td class="tabledata" >0.0479 (2)</td><td class="tabledata" >0.0567 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.51528 (17)</td><td class="tabledata" >0.72793 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1018 (2)</td><td class="tabledata" >0.0929 (8)</td><td class="tabledata" ></td></tr></table>
249</div>
250<!-- endtablewrapcoordsdiv -->
251<div class="tablewrapadps">
252<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" >C1</td><td class="tabledata" >0.0461 (16)</td><td class="tabledata" >0.0370 (12)</td><td class="tabledata" >0.0592 (17)</td><td class="tabledata" >0.0004 (11)</td><td class="tabledata" >0.0050 (14)</td><td class="tabledata" >0.0024 (11)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0541 (17)</td><td class="tabledata" >0.0434 (14)</td><td class="tabledata" >0.078 (2)</td><td class="tabledata" >0.0030 (12)</td><td class="tabledata" >0.0132 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0002 (13)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0542 (18)</td><td class="tabledata" >0.0487 (15)</td><td class="tabledata" >0.080 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0060 (13)</td><td class="tabledata" >0.0049 (17)</td><td class="tabledata" >0.0013 (13)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.070 (2)</td><td class="tabledata" >0.0444 (14)</td><td class="tabledata" >0.069 (2)</td><td class="tabledata" >0.0000 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0034 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0046 (13)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.077 (2)</td><td class="tabledata" >0.0587 (17)</td><td class="tabledata" >0.0599 (19)</td><td class="tabledata" >0.0171 (15)</td><td class="tabledata" >0.0085 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0094 (13)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0515 (17)</td><td class="tabledata" >0.0579 (15)</td><td class="tabledata" >0.0632 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (13)</td><td class="tabledata" >0.0126 (15)</td><td class="tabledata" >0.0002 (13)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0497 (17)</td><td class="tabledata" >0.0421 (13)</td><td class="tabledata" >0.0533 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (12)</td><td class="tabledata" >0.0052 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0027 (12)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.063 (2)</td><td class="tabledata" >0.0678 (17)</td><td class="tabledata" >0.063 (2)</td><td class="tabledata" >0.0082 (14)</td><td class="tabledata" >0.0146 (17)</td><td class="tabledata" >0.0088 (15)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.077 (3)</td><td class="tabledata" >0.102 (2)</td><td class="tabledata" >0.054 (2)</td><td class="tabledata" >0.030 (2)</td><td class="tabledata" >0.0059 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0009 (17)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.059 (2)</td><td class="tabledata" >0.091 (2)</td><td class="tabledata" >0.080 (3)</td><td class="tabledata" >0.0012 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.035 (2)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.068 (2)</td><td class="tabledata" >0.0638 (18)</td><td class="tabledata" >0.105 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0069 (16)</td><td class="tabledata" >0.004 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0098 (19)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0566 (19)</td><td class="tabledata" >0.0577 (15)</td><td class="tabledata" >0.073 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0066 (14)</td><td class="tabledata" >0.0024 (16)</td><td class="tabledata" >0.0013 (14)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0466 (16)</td><td class="tabledata" >0.0380 (12)</td><td class="tabledata" >0.0558 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0024 (11)</td><td class="tabledata" >0.0063 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (11)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0660 (19)</td><td class="tabledata" >0.0441 (14)</td><td class="tabledata" >0.0625 (19)</td><td class="tabledata" >0.0027 (12)</td><td class="tabledata" >0.0010 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0066 (12)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.0591 (18)</td><td class="tabledata" >0.0515 (15)</td><td class="tabledata" >0.0662 (19)</td><td class="tabledata" >0.0039 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0025 (15)</td><td class="tabledata" >0.0006 (13)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.0484 (17)</td><td class="tabledata" >0.0430 (14)</td><td class="tabledata" >0.073 (2)</td><td class="tabledata" >0.0013 (11)</td><td class="tabledata" >0.0066 (16)</td><td class="tabledata" >0.0000 (13)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.0591 (18)</td><td class="tabledata" >0.0417 (14)</td><td class="tabledata" >0.081 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0023 (13)</td><td class="tabledata" >0.0158 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0126 (13)</td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.0561 (18)</td><td class="tabledata" >0.0489 (14)</td><td class="tabledata" >0.0638 (19)</td><td class="tabledata" >0.0003 (12)</td><td class="tabledata" >0.0027 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0047 (13)</td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.077 (2)</td><td class="tabledata" >0.0477 (16)</td><td class="tabledata" >0.103 (3)</td><td class="tabledata" >0.0085 (15)</td><td class="tabledata" >0.0115 (19)</td><td class="tabledata" >0.0079 (16)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.0526 (14)</td><td class="tabledata" >0.0375 (10)</td><td class="tabledata" >0.0714 (16)</td><td class="tabledata" >0.0000 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0067 (12)</td><td class="tabledata" >0.0017 (10)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0878 (16)</td><td class="tabledata" >0.0471 (11)</td><td class="tabledata" >0.143 (2)</td><td class="tabledata" >0.0126 (10)</td><td class="tabledata" >0.0210 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0011 (11)</td></tr></table>
253</div>
254<!-- endtablewrapadpsdiv -->
255<div class="tablewrapgeomlong">
256<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">
257<colgroup span="4">
258<col width="30%"></col>
259<col width="20%"></col>
260<col width="30%"></col>
261<col width="20%"></col>
262</colgroup>
263<tr><td width="30%" class="tabledata" >C1&#8212;C2</td><td width="20%" class="tabledata" >1.375&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;C11</td><td width="20%" class="tabledata" >1.359&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C6</td><td width="20%" class="tabledata" >1.376&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;H10</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;N1</td><td width="20%" class="tabledata" >1.437&#160;(3)</td><td width="30%" class="tabledata" >C11&#8212;C12</td><td width="20%" class="tabledata" >1.375&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3</td><td width="20%" class="tabledata" >1.387&#160;(3)</td><td width="30%" class="tabledata" >C11&#8212;H11</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;H2</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C12&#8212;H12</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4</td><td width="20%" class="tabledata" >1.366&#160;(4)</td><td width="30%" class="tabledata" >C13&#8212;C14</td><td width="20%" class="tabledata" >1.383&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;H3</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C13&#8212;C18</td><td width="20%" class="tabledata" >1.402&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5</td><td width="20%" class="tabledata" >1.369&#160;(4)</td><td width="30%" class="tabledata" >C13&#8212;N1</td><td width="20%" class="tabledata" >1.407&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C14&#8212;C15</td><td width="20%" class="tabledata" >1.382&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6</td><td width="20%" class="tabledata" >1.394&#160;(3)</td><td width="30%" class="tabledata" >C14&#8212;H14</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;H5</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C15&#8212;C16</td><td width="20%" class="tabledata" >1.376&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;H6</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C15&#8212;H15</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C12</td><td width="20%" class="tabledata" >1.372&#160;(3)</td><td width="30%" class="tabledata" >C16&#8212;C17</td><td width="20%" class="tabledata" >1.385&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8</td><td width="20%" class="tabledata" >1.375&#160;(3)</td><td width="30%" class="tabledata" >C16&#8212;C19</td><td width="20%" class="tabledata" >1.456&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;N1</td><td width="20%" class="tabledata" >1.421&#160;(3)</td><td width="30%" class="tabledata" >C17&#8212;C18</td><td width="20%" class="tabledata" >1.381&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9</td><td width="20%" class="tabledata" >1.392&#160;(4)</td><td width="30%" class="tabledata" >C17&#8212;H17</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;H8</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C18&#8212;H18</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C10</td><td width="20%" class="tabledata" >1.373&#160;(4)</td><td width="30%" class="tabledata" >C19&#8212;O1</td><td width="20%" class="tabledata" >1.200&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;H9</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C19&#8212;H19</td><td width="20%" class="tabledata" >0.930</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;C1&#8212;C6</td><td width="20%" class="tabledata" >119.9&#160;(2)</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;C12</td><td width="20%" class="tabledata" >120.2&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;N1</td><td width="20%" class="tabledata" >120.2&#160;(2)</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;H11</td><td width="20%" class="tabledata" >119.9</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C1&#8212;N1</td><td width="20%" class="tabledata" >119.9&#160;(2)</td><td width="30%" class="tabledata" >C12&#8212;C11&#8212;H11</td><td width="20%" class="tabledata" >119.9</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;C3</td><td width="20%" class="tabledata" >120.2&#160;(2)</td><td width="30%" class="tabledata" >C7&#8212;C12&#8212;C11</td><td width="20%" class="tabledata" >121.1&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;H2</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C7&#8212;C12&#8212;H12</td><td width="20%" class="tabledata" >119.5</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C2&#8212;H2</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C11&#8212;C12&#8212;H12</td><td width="20%" class="tabledata" >119.5</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C3&#8212;C2</td><td width="20%" class="tabledata" >119.9&#160;(3)</td><td width="30%" class="tabledata" >C14&#8212;C13&#8212;C18</td><td width="20%" class="tabledata" >118.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C3&#8212;H3</td><td width="20%" class="tabledata" >120.0</td><td width="30%" class="tabledata" >C14&#8212;C13&#8212;N1</td><td width="20%" class="tabledata" >121.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3&#8212;H3</td><td width="20%" class="tabledata" >120.0</td><td width="30%" class="tabledata" >C18&#8212;C13&#8212;N1</td><td width="20%" class="tabledata" >120.2&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4&#8212;C5</td><td width="20%" class="tabledata" >120.2&#160;(2)</td><td width="30%" class="tabledata" >C15&#8212;C14&#8212;C13</td><td width="20%" class="tabledata" >120.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4&#8212;H4</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C15&#8212;C14&#8212;H14</td><td width="20%" class="tabledata" >119.8</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C4&#8212;H4</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C13&#8212;C14&#8212;H14</td><td width="20%" class="tabledata" >119.8</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;C6</td><td width="20%" class="tabledata" >120.3&#160;(3)</td><td width="30%" class="tabledata" >C16&#8212;C15&#8212;C14</td><td width="20%" class="tabledata" >121.4&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5&#8212;H5</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C16&#8212;C15&#8212;H15</td><td width="20%" class="tabledata" >119.3</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C5&#8212;H5</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C14&#8212;C15&#8212;H15</td><td width="20%" class="tabledata" >119.3</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >119.5&#160;(2)</td><td width="30%" class="tabledata" >C15&#8212;C16&#8212;C17</td><td width="20%" class="tabledata" >118.6&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C6&#8212;H6</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >C15&#8212;C16&#8212;C19</td><td width="20%" class="tabledata" >120.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6&#8212;H6</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >C17&#8212;C16&#8212;C19</td><td width="20%" class="tabledata" >121.3&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C12&#8212;C7&#8212;C8</td><td width="20%" class="tabledata" >119.0&#160;(3)</td><td width="30%" class="tabledata" >C18&#8212;C17&#8212;C16</td><td width="20%" class="tabledata" >120.7&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C12&#8212;C7&#8212;N1</td><td width="20%" class="tabledata" >120.6&#160;(2)</td><td width="30%" class="tabledata" >C18&#8212;C17&#8212;H17</td><td width="20%" class="tabledata" >119.6</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C7&#8212;N1</td><td width="20%" class="tabledata" >120.4&#160;(2)</td><td width="30%" class="tabledata" >C16&#8212;C17&#8212;H17</td><td width="20%" class="tabledata" >119.6</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8&#8212;C9</td><td width="20%" class="tabledata" >119.8&#160;(3)</td><td width="30%" class="tabledata" >C17&#8212;C18&#8212;C13</td><td width="20%" class="tabledata" >120.4&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8&#8212;H8</td><td width="20%" class="tabledata" >120.1</td><td width="30%" class="tabledata" >C17&#8212;C18&#8212;H18</td><td width="20%" class="tabledata" >119.8</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C8&#8212;H8</td><td width="20%" class="tabledata" >120.1</td><td width="30%" class="tabledata" >C13&#8212;C18&#8212;H18</td><td width="20%" class="tabledata" >119.8</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C9&#8212;C8</td><td width="20%" class="tabledata" >120.2&#160;(3)</td><td width="30%" class="tabledata" >O1&#8212;C19&#8212;C16</td><td width="20%" class="tabledata" >126.9&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C9&#8212;H9</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >O1&#8212;C19&#8212;H19</td><td width="20%" class="tabledata" >116.5</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9&#8212;H9</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >

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