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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="./at2638.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2638sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2638sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2638Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2638sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2638checkcif.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=nitrophenoxy%20or%20propoxy%20or%20aniline&amp;from=at2638" ><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="./at2638contents.gif" alt="at2638 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o2110&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808032406">doi:10.1107/S1600536808032406</a></font> ]</p></div>
 28<h3>4-[3-(4-Nitrophenoxy)propoxy]aniline</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zheng,%20L.-M.">L.-M.  Zheng</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wei,%20X.">X.  Wei</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Peng,%20X.-R.">X.-R.  Peng</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zeng,%20J.-P.">J.-P.  Zeng</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhang,%20Y.-Q.">Y.-Q.  Zhang</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 molecules of the title compound, C<span class="inf"><sub>15</sub></span>H<span class="inf"><sub>16</sub></span>N<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>4</sub></span>, are linked <span class="it"><i>via</i></span> N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O hydrogen bonds, forming undulating one-dimensional chains. Adjacent chains are linked by weak C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" /><img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif" /> interactions, forming a three-dimensional network.</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-[3-(4-Nitrophenoxy)propoxy]aniline </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<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 57<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 58</ul></li>
 59<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 60<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 61</ul>
 62</div>
 63<!-- endcontentslistdiv -->
 64
 65<div class="comment">
 66<a name="comment"></a>
 67<div class="heading2">
 68Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 69</div>
 70<!-- endheading2div --><p>As part of our ongoing investigation on bibenzene compound, we present the
 71crystal structure of the title compound (I) containing multiple functional
 72groups that can develop strong interactions with cucurbit[<i>n</i>]urils
 73(CB[<i>n</i>]) (Freeman <i>et al.</i>, 1981; Day &amp; Arnold,
 742000; Day <i>et
 75al.</i>, 2002; Kim <i>et al.</i>, 2000)</p><p>The crystal structure of (I) is shown in Fig.1. Two phenyl rings were linked by
 76ethereal chain forming a non-coplanar structure and the dihedral angle between
 77two phenyl ring is 26.13&#160;(9) &#197;. Molecules are linked <i>via</i> N2&#8212;H2B&#183;&#183;&#183;O1
 78hydrogen bonds forming a undulant one-dimensional chains (Fig. 2) and adjacent
 79chains are linked by C&#8212;H&#183;&#183;&#183;<span style="font-family:Times">&#960;</span> interaction forming a three-dimensional
 80framework (Table 1, <i>Cg</i>1 and <i>Cg</i>2 are centroids of the phenyl ring
 81(C1&#8212;C6) and (C10&#8212;C15), respectively).</p>
 82</div>
 83<!-- endcommentdiv -->
 84
 85
 86<div class="relatedliterature">
 87<a name="relatedliterature"></a>
 88<div class="heading2">
 89Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 90</div>
 91<!-- endheading2div --><p>For general background, see: Day &amp; Arnold (2000); Day <i>et al.</i>
 92(2002);
 93Freeman <i>et al.</i> (1981); Kim <i>et al.</i> (2000).
 94<i>Cg</i>1 and
 95<i>Cg</i>2 are the centroids of the C1&#8211;C6 and C10&#8211;C15 phenyl rings,
 96respectively</p>
 97</div>
 98<!-- endrelatedliteraturediv -->
 99
100
101<div class="experimental">
102<a name="experimental"></a>
103<div class="heading2">
104Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
105</div>
106<!-- endheading2div --><p><i>P</i>-toluenesulfonyl chloride (7.62 g, 40 mmol) was added slowly, whilst
107stirring, to a pyridine solution (50 ml) containing 1,3-propanediol (1.52 g,
10820 mmol). The mixture was stirred for about 4 h in the range of 268 K - 278 K.
109Water (40 ml) was added to the resulting solution, the precipitate was
110collected by filtration, the solid product was crystallized using ethanol. The
111solid product (6.85 g, 20 mmol) dissolved in DMF (100 ml) containing K<sub>2</sub>CO<sub>3</sub>
112(2 g), <i>p</i>-nitrophenol (0.54 g, 4 mmol) was added slowly, to the DMF(100 ml) solution, and the mixture was heated at 353 K for 24 h, and then the
113solvent was removed into water and filtered, the residue was washed with
114water, and 1,3-bis(-nitrylphenoxy)-propane was obtained. Hydrazine (30 g,80%)
115was added slowly to a stirred solution of ethanol (50 ml) containing
1161,4-bis(-nitrylphenoxy)-propane (3.12 g, 10 mmol), FeCl<sub>3</sub>.6H<sub>2</sub>O (0.8 g) and
117active carbon (1.8 g) at 348 K for 5 h, and then the solvent was filtered,
118the solid product was crystallized using ethanol, Single crystals of (I) were
119obtained after a week.</p>
120</div>
121<!-- endexperimentaldiv -->
122
123
124<div class="refinement">
125<a name="refinement"></a>
126<div class="heading2">
127Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
128</div>
129<!-- endheading2div --><p>All H atoms were placed in calculated positions and refined as riding, with
130C&#8212;H = 0.97 &#197; (methylene) and 0.93 &#197; (aromatic), N&#8212;H = 0.861 &#197;, and
131<i>U</i><sub>iso</sub>(H) = 1.2<i>U</i><sub>eq</sub>(C,<i>N</i>).</p>
132</div>
133<!-- endrefinementdiv -->
134
135
136<div class="computingdetails">
137<a name="computingdetails"></a>
138<div class="heading2">
139Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
140</div>
141<!-- endheading2div --><p>Data collection: <i>APEX2</i> (Bruker, 2005); cell refinement: <i>SAINT</i> (Bruker, 2005); data reduction: <i>SAINT</i> (Bruker, 2005); 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>ORTEP-3 for Windows</i> (Farrugia, 1997); software used to prepare material for publication: <i>WinGX</i> (Farrugia, 1999).</p>
142</div>
143<!-- endcomputingdetailsdiv -->
144
145
146<div class="schemes">
147<a href="./at2638scheme1.gif"></a>
148</div>
149<!-- endschemesdiv -->
150
151<div class="figures">
152
153<div class="tablewrap">
154<a name="figures"></a>
155<div class="heading2">
156Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
157</div>
158<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
159<colgroup span="2">
160<col width="110"></col>
161<col></col>
162</colgroup>
163<tr><td class="nodecs" align="center" width="110">
164<a href="./at2638fig1.html"><img width="100" src="./at2638fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
165</td><td class="nodecs" valign="middle" >
166<font size="2">Fig. 1.   The molecular structure of (I), showing the atom-labelling scheme.
167Displacement ellipsoids are drawn at the 30% probability level.</font>
168</td></tr>
169<tr><td class="nodecs" align="center" width="110">
170<a href="./at2638fig2.html"><img width="100" src="./at2638fig2thm.gif" alt="[Figure 2]" align="middle"/></a>
171</td><td class="nodecs" valign="middle" >
172<font size="2">Fig. 2.   Packing diagram of (I). Hydrogen bonds are shown as dashed lines.</font>
173</td></tr>
174</table>
175</div>
176
177</div>
178<!-- endfiguresdiv -->
179
180<div class="datablock1">
181
182
183<div class="heading2">
184<a name="chemicalname1"></a>4-[3-(4-Nitrophenoxy)propoxy]aniline <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
185</div>
186<!-- endheading2div -->
187
188
189<div class="tablewrapcrystaldatalong">
190<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">
191<colgroup span="2">
192<col width="50%"></col>
193<col width="50%"></col>
194</colgroup>
195<tr><td width="50%" class="tabledata" >C<sub>15</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub></td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 1216</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 288.30</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.341 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>c</i><i>c</i><i>n</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 2ab 2ac</td><td width="50%" class="tabledata" >Cell parameters from 2509 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 10.808 (8) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 2.0&#8211;25.0&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 34.79 (3) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.10 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 7.596 (6) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 298 K</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 2857 (4)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >Prism, brown</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 8</td><td width="50%" class="tabledata" >0.23 &#215; 0.19 &#215; 0.16 mm</td></tr></table><!-- endtabledatatable -->
196</div>
197<!-- endtablewrapcrystaldatalongdiv -->
198
199<div class="tablewrapdatacollectionlong">
200<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">
201<colgroup span="2">
202<col width="50%"></col>
203<col width="50%"></col>
204</colgroup>
205<tr><td width="50%" class="tabledata" >Bruker APEXII CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >2509 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >1554 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> = 0.065</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 298 K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 25.0&#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> = 2.0&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2005)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>12&#8594;12</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.978, <i>T</i><sub>max</sub> = 0.984</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>37&#8594;41</td></tr><tr><td width="50%" class="tabledata" >17736 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>8&#8594;9</td></tr></table><!-- endtabledatatable -->
206</div>
207<!-- endtablewrapdatacollectionlongdiv -->
208
209<div class="tablewraprefinementdatalong">
210<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">
211<colgroup span="2">
212<col width="50%"></col>
213<col width="50%"></col>
214</colgroup>
215<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>)] = 0.046</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>) = 0.126</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>) + (0.0596<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>S</i> = 1.05</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> = 0.001</td></tr><tr><td width="50%" class="tabledata" >2509 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.25 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >190 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>0.16 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr></table><!-- endtabledatatable -->
216</div>
217<!-- endtablewraprefinementdatalongdiv -->
218
219<div class="tablewrapcrystaldatashort">
220<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">
221<colgroup span="2">
222<col width="50%"></col>
223<col width="50%"></col>
224</colgroup>
225<tr><td width="50%" class="tabledata" >C<sub>15</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub></td><td width="50%" class="tabledata" ><i>V</i> = 2857 (4)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 288.30</td><td width="50%" class="tabledata" ><i>Z</i> = 8</td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>c</i><i>c</i><i>n</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> = 10.808 (8) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.10 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 34.79 (3) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 298 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 7.596 (6) &#197;</td><td width="50%" class="tabledata" >0.23 &#215; 0.19 &#215; 0.16 mm</td></tr></table><!-- endtabledatatable -->
226</div>
227<!-- endtablewrapcrystaldatashortdiv -->
228
229<div class="tablewrapdatacollectionshort">
230<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">
231<colgroup span="2">
232<col width="50%"></col>
233<col width="50%"></col>
234</colgroup>
235<tr><td width="50%" class="tabledata" >Bruker APEXII CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >2509 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2005)</td><td width="50%" class="tabledata" >1554 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> = 0.978, <i>T</i><sub>max</sub> = 0.984</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.065</td></tr><tr><td width="50%" class="tabledata" >17736 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
236</div>
237<!-- endtablewrapdatacollectionshortdiv -->
238
239<div class="tablewraprefinementdatashort">
240<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">
241<colgroup span="2">
242<col width="50%"></col>
243<col width="50%"></col>
244</colgroup>
245<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>)] = 0.046</td><td width="50%" class="tabledata" >190 parameters</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.126</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.05</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.25 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2509 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>0.16 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr></table><!-- endtabledatatable -->
246</div>
247<!-- endtablewraprefinementdatashortdiv -->
248<div class="specialdetails">
249
250<div class="tablewrap">
251<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
252<table style="table-layout:fixed" width="100%" class="tabledata">
253<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)
254are estimated using the full covariance matrix. The cell e.s.d.'s are taken
255into account individually in the estimation of e.s.d.'s in distances, angles
256and torsion angles; correlations between e.s.d.'s in cell parameters are only
257used when they are defined by crystal symmetry. An approximate (isotropic)
258treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
259planes.</p></td></tr>
260<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
261<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
262<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
263negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
264<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>.
265and is not relevant to the choice of reflections for refinement.
266<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
267as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
268even larger.</p></td></tr></table>
269</div>
270
271</div>
272<!-- endspecialdetailsdiv -->
273
274<div class="tablewrapcoords">
275<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" >0.3694 (2)</td><td class="tabledata" >0.52612 (6)</td><td class="tabledata" >0.2758 (3)</td><td class="tabledata" >0.0531 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.4692 (2)</td><td class="tabledata" >0.54418 (6)</td><td class="tabledata" >0.1976 (3)</td><td class="tabledata" >0.0587 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2</td><td class="tabledata" >0.5427</td><td class="tabledata" >0.5308</td><td class="tabledata" >0.1793</td><td class="tabledata" >0.070*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.2592 (2)</td><td class="tabledata" >0.54512 (6)</td><td class="tabledata" >0.3021 (3)</td><td class="tabledata" >0.0575 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3</td><td class="tabledata" >0.1926</td><td class="tabledata" >0.5326</td><td class="tabledata" >0.3541</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.4590 (2)</td><td class="tabledata" >0.58237 (6)</td><td class="tabledata" >0.1467 (3)</td><td class="tabledata" >0.0528 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4</td><td class="tabledata" >0.5259</td><td class="tabledata" >0.5949</td><td class="tabledata" >0.0950</td><td class="tabledata" >0.063*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.2486 (2)</td><td class="tabledata" >0.58278 (6)</td><td class="tabledata" >0.2507 (3)</td><td class="tabledata" >0.0556 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5</td><td class="tabledata" >0.1743</td><td class="tabledata" >0.5957</td><td class="tabledata" >0.2676</td><td class="tabledata" >0.067*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.3483 (2)</td><td class="tabledata" >0.60180 (6)</td><td class="tabledata" >0.1735 (3)</td><td class="tabledata" >0.0468 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.4269 (2)</td><td class="tabledata" >0.66196 (6)</td><td class="tabledata" >0.0598 (3)</td><td class="tabledata" >0.0540 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" >0.4487</td><td class="tabledata" >0.6531</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0571</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7B</td><td class="tabledata" >0.4994</td><td class="tabledata" >0.6600</td><td class="tabledata" >0.1346</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.3816 (2)</td><td class="tabledata" >0.70308 (6)</td><td class="tabledata" >0.0527 (3)</td><td class="tabledata" >0.0577 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8A</td><td class="tabledata" >0.3102</td><td class="tabledata" >0.7046</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0244</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8B</td><td class="tabledata" >0.3558</td><td class="tabledata" >0.7110</td><td class="tabledata" >0.1695</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.4804 (2)</td><td class="tabledata" >0.73000 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0131 (3)</td><td class="tabledata" >0.0539 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" >0.5580</td><td class="tabledata" >0.7249</td><td class="tabledata" >0.0468</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" >0.4929</td><td class="tabledata" >0.7264</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1384</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.5238 (2)</td><td class="tabledata" >0.79809 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0124 (3)</td><td class="tabledata" >0.0459 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.6378 (2)</td><td class="tabledata" >0.79332 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0955 (3)</td><td class="tabledata" >0.0507 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11</td><td class="tabledata" >0.6630</td><td class="tabledata" >0.7690</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1311</td><td class="tabledata" >0.061*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.4878 (2)</td><td class="tabledata" >0.83474 (6)</td><td class="tabledata" >0.0389 (3)</td><td class="tabledata" >0.0493 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12</td><td class="tabledata" >0.4117</td><td class="tabledata" >0.8383</td><td class="tabledata" >0.0935</td><td class="tabledata" >0.059*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.7136 (2)</td><td class="tabledata" >0.82491 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1252 (3)</td><td class="tabledata" >0.0534 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13</td><td class="tabledata" >0.7894</td><td class="tabledata" >0.8214</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1808</td><td class="tabledata" >0.064*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.5645 (2)</td><td class="tabledata" >0.86604 (6)</td><td class="tabledata" >0.0094 (3)</td><td class="tabledata" >0.0512 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14</td><td class="tabledata" >0.5393</td><td class="tabledata" >0.8903</td><td class="tabledata" >0.0455</td><td class="tabledata" >0.061*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.6788 (2)</td><td class="tabledata" >0.86171 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0736 (3)</td><td class="tabledata" >0.0487 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.3792 (2)</td><td class="tabledata" >0.48636 (6)</td><td class="tabledata" >0.3322 (3)</td><td class="tabledata" >0.0763 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.75855 (17)</td><td class="tabledata" >0.89324 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0993 (3)</td><td class="tabledata" >0.0694 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" >0.8298</td><td class="tabledata" >0.8898</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1474</td><td class="tabledata" >0.083*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2B</td><td class="tabledata" >0.7361</td><td class="tabledata" >0.9159</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0669</td><td class="tabledata" >0.083*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.29183 (19)</td><td class="tabledata" >0.47143 (5)</td><td class="tabledata" >0.4107 (3)</td><td class="tabledata" >0.1127 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.4737 (2)</td><td class="tabledata" >0.46834 (5)</td><td class="tabledata" >0.3007 (4)</td><td class="tabledata" >0.1200 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.32733 (13)</td><td class="tabledata" >0.63919 (4)</td><td class="tabledata" >0.1305 (2)</td><td class="tabledata" >0.0590 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.44110 (13)</td><td class="tabledata" >0.76862 (4)</td><td class="tabledata" >0.0214 (2)</td><td class="tabledata" >0.0570 (4)</td><td class="tabledata" ></td></tr></table>
276</div>
277<!-- endtablewrapcoordsdiv -->
278<div class="tablewrapadps">
279<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" >0.0549 (15)</td><td class="tabledata" >0.0357 (14)</td><td class="tabledata" >0.0687 (15)</td><td class="tabledata" >0.0006 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (12)</td><td class="tabledata" >0.0067 (11)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0491 (15)</td><td class="tabledata" >0.0477 (15)</td><td class="tabledata" >0.0793 (17)</td><td class="tabledata" >0.0004 (12)</td><td class="tabledata" >0.0011 (12)</td><td class="tabledata" >0.0025 (12)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0561 (16)</td><td class="tabledata" >0.0499 (15)</td><td class="tabledata" >0.0664 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0045 (12)</td><td class="tabledata" >0.0055 (12)</td><td class="tabledata" >0.0072 (12)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0490 (14)</td><td class="tabledata" >0.0455 (14)</td><td class="tabledata" >0.0640 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0046 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0003 (11)</td><td class="tabledata" >0.0053 (11)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0505 (15)</td><td class="tabledata" >0.0487 (15)</td><td class="tabledata" >0.0677 (15)</td><td class="tabledata" >0.0011 (12)</td><td class="tabledata" >0.0070 (12)</td><td class="tabledata" >0.0050 (12)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0545 (14)</td><td class="tabledata" >0.0361 (13)</td><td class="tabledata" >0.0496 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0073 (11)</td><td class="tabledata" >0.0021 (10)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0594 (15)</td><td class="tabledata" >0.0428 (14)</td><td class="tabledata" >0.0598 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0065 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0049 (12)</td><td class="tabledata" >0.0052 (10)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0602 (15)</td><td class="tabledata" >0.0445 (14)</td><td class="tabledata" >0.0684 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0038 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0088 (12)</td><td class="tabledata" >0.0069 (11)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0666 (16)</td><td class="tabledata" >0.0383 (13)</td><td class="tabledata" >0.0566 (14)</td><td class="tabledata" >0.0025 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0009 (11)</td><td class="tabledata" >0.0040 (10)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0493 (14)</td><td class="tabledata" >0.0380 (13)</td><td class="tabledata" >0.0504 (12)</td><td class="tabledata" >0.0008 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0028 (10)</td><td class="tabledata" >0.0031 (10)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0524 (14)</td><td class="tabledata" >0.0404 (13)</td><td class="tabledata" >0.0594 (14)</td><td class="tabledata" >0.0082 (11)</td><td class="tabledata" >0.0000 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0023 (10)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0513 (14)</td><td class="tabledata" >0.0453 (14)</td><td class="tabledata" >0.0514 (13)</td><td class="tabledata" >0.0054 (11)</td><td class="tabledata" >0.0031 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0005 (10)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0493 (14)</td><td class="tabledata" >0.0524 (15)</td><td class="tabledata" >0.0584 (14)</td><td class="tabledata" >0.0026 (11)</td><td class="tabledata" >0.0019 (11)</td><td class="tabledata" >0.0001 (11)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0615 (15)</td><td class="tabledata" >0.0391 (13)</td><td class="tabledata" >0.0530 (14)</td><td class="tabledata" >0.0025 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0022 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0065 (10)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.0500 (14)</td><td class="tabledata" >0.0465 (14)</td><td class="tabledata" >0.0495 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0027 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0038 (11)</td><td class="tabledata" >0.0005 (10)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.0723 (17)</td><td class="tabledata" >0.0485 (15)</td><td class="tabledata" >0.1081 (18)</td><td class="tabledata" >0.0008 (12)</td><td class="tabledata" >0.0043 (14)</td><td class="tabledata" >0.0138 (12)</td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.0672 (13)</td><td class="tabledata" >0.0544 (13)</td><td class="tabledata" >0.0867 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0160 (11)</td><td class="tabledata" >0.0080 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0116 (11)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0956 (16)</td><td class="tabledata" >0.0661 (13)</td><td class="tabledata" >0.176 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0062 (11)</td><td class="tabledata" >0.0244 (15)</td><td class="tabledata" >0.0501 (13)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.0921 (15)</td><td class="tabledata" >0.0634 (14)</td><td class="tabledata" >0.205 (3)</td><td class="tabledata" >0.0244 (12)</td><td class="tabledata" >0.0344 (16)</td><td class="tabledata" >0.0389 (14)</td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.0557 (9)</td><td class="tabledata" >0.0410 (9)</td><td class="tabledata" >0.0805 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0021 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0004 (8)</td><td class="tabledata" >0.0110 (8)</td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.0583 (10)</td><td class="tabledata" >0.0381 (9)</td><td class="tabledata" >0.0745 (11)</td><td class="tabledata" >0.0006 (8)</td><td class="tabledata" >0.0061 (8)</td><td class="tabledata" >0.0040 (7)</td></tr></table>
280</div>
281<!-- endtablewrapadpsdiv -->
282<div class="tablewrapgeomlong">
283<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">
284<colgroup span="4">
285<col width="30%"></col>
286<col width="20%"></col>
287<col width="30%"></col>
288<col width="20%"></col>
289</colgroup>
290<tr><td width="30%" class="tabledata" >C1&#8212;C3</td><td width="20%" class="tabledata" >1.377&#160;(3)</td><td width="30%" class="tabledata" >C9&#8212;O4</td><td width="20%" class="tabledata" >1.433&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2</td><td width="20%" class="tabledata" >1.383&#160;(3)</td><td width="30%" class="tabledata" >C9&#8212;H9A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;N1</td><td width="20%" class="tabledata" >1.453&#160;(3)</td><td width="30%" class="tabledata" >C9&#8212;H9B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C4</td><td width="20%" class="tabledata" >1.388&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;O4</td><td width="20%" class="tabledata" >1.385&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;H2</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C10&#8212;C12</td><td width="20%" class="tabledata" >1.389&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C5</td><td width="20%" class="tabledata" >1.372&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;C11</td><td width="20%" class="tabledata" >1.393&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;H3</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C11&#8212;C13</td><td width="20%" class="tabledata" >1.390&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C6</td><td width="20%" class="tabledata" >1.390&#160;(3)</td><td width="30%" class="tabledata" >C11&#8212;H11</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C12&#8212;C14</td><td width="20%" class="tabledata" >1.387&#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" >C12&#8212;H12</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;H5</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C13&#8212;C15</td><td width="20%" class="tabledata" >1.391&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;O3</td><td width="20%" class="tabledata" >1.361&#160;(3)</td><td width="30%" class="tabledata" >C13&#8212;H13</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;O3</td><td width="20%" class="tabledata" >1.440&#160;(2)</td><td width="30%" class="tabledata" >C14&#8212;C15</td><td width="20%" class="tabledata" >1.394&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8</td><td width="20%" class="tabledata" >1.513&#160;(3)</td><td width="30%" class="tabledata" >C14&#8212;H14</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;H7A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C15&#8212;N2</td><td width="20%" class="tabledata" >1.409&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;H7B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >N1&#8212;O2</td><td width="20%" class="tabledata" >1.221&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9</td><td width="20%" class="tabledata" >1.506&#160;(3)</td><td width="30%" class="tabledata" >N1&#8212;O1</td><td width="20%" class="tabledata" >1.232&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;H8A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >N2&#8212;H2A</td><td width="20%" class="tabledata" >0.8600</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;H8B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >N2&#8212;H2B</td><td width="20%" class="tabledata" >0.8600</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" >C3&#8212;C1&#8212;C2</td><td width="20%" class="tabledata" >121.3&#160;(2)</td><td width="30%" class="tabledata" >O4&#8212;C9&#8212;H9A</td><td width="20%" class="tabledata" >110.1</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C1&#8212;N1</td><td width="20%" class="tabledata" >118.6&#160;(2)</td><td width="30%" class="tabledata" >C8&#8212;C9&#8212;H9A</td><td width="20%" class="tabledata" >110.1</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;N1</td><td width="20%" class="tabledata" >120.1&#160;(2)</td><td width="30%" class="tabledata" >O4&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >110.1</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;C4</td><td width="20%" class="tabledata" >119.5&#160;(2)</td><td width="30%" class="tabledata" >C8&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >110.1</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;H2</td><td width="20%" class="tabledata" >120.2</td><td width="30%" class="tabledata" >H9A&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >108.4</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C2&#8212;H2</td><td width="20%" class="tabledata" >120.2</td><td width="30%" class="tabledata" >O4&#8212;C10&#8212;C12</td><td width="20%" class="tabledata" >116.53&#160;(19)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C3&#8212;C1</td><td width="20%" class="tabledata" >119.3&#160;(2)</td><td width="30%" class="tabledata" >O4&#8212;C10&#8212;C11</td><td width="20%" class="tabledata" >124.51&#160;(19)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C3&#8212;H3</td><td width="20%" class="tabledata" >120.4</td><td width="30%" class="tabledata" >C12&#8212;C10&#8212;C11</td><td width="20%" class="tabledata" >119.0&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C3&#8212;H3</td><td width="20%" class="tabledata" >120.4</td><td width="30%" class="tabledata" >C13&#8212;C11&#8212;C10</td><td width="20%" class="tabledata" >120.0&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C4&#8212;C6</td><td width="20%" class="tabledata" >119.6&#160;(2)</td><td width="30%" class="tabledata" >C13&#8212;C11&#8212;H11</td><td width="20%" class="tabledata" >120.0</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C4&#8212;H4</td><td width="20%" class="tabledata" >120.2</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;H11</td><td width="20%" class="tabledata" >120.0</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C4&#8212;H4</td><td width="20%" class="tabledata" >120.2</td><td width="30%" class="tabledata" >C14&#8212;C12&#8212;C10</td><td width="20%" class="tabledata" >120.5&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C5&#8212;C6</td><td width="20%" class="tabledata" >120.6&#160;(2)</td><td width="30%" class="tabledata" >C14&#8212;C12&#8212;H12</td><td width="20%" class="tabledata" >119.7</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C5&#8212;H5</td><td width="20%" class="tabledata" >119.7</td><td width="30%" class="tabledata" >C10&#8212;C12&#8212;H12</td><td width="20%" class="tabledata" >119.7</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C5&#8212;H5</td><td width="20%" class="tabledata" >119.7</td><td width="30%" class="tabledata" >C11&#8212;C13&#8212;C15</td><td width="20%" class="tabledata" >121.5&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >O3&#8212;C6&#8212;C4</td><td width="20%" class="tabledata" >124.99&#160;(19)</td><td width="30%" class="tabledata" >C11&#8212;C13&#8212;H13</td><td width="20%" class="tabledata" >119.3</td></tr><tr><td width="30%" class="tabledata" >O3&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >115.26&#160;(19)</td><td width="30%" class="tabledata" >C15&#8212;C13&#8212;H13</td><td width="20%" class="tabledata" >119.3</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C6&#8212;C5</td><td width="20%" class="tabledata" >119.8&#160;(2)</td><td width="30%" class="tabledata" >C12&#8212;C14&#8212;C15</td><td width="20%" class="tabledata" >121.17&#160;(19)</td></tr><tr><td width="30%" class="tabledata" >O3&#8212;C7&#8212;C8</td><td width="20%" class="tabledata" >106.95&#160;(18)</td><td width="30%" class="tabledata" >C12&#8212;C14&#8212;H14<

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