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 21<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="./at2683.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2683sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2683sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2683Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2683sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2683checkcif.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=chlorobenzylidene%20or%20trimethoxybenzohydrazide&amp;from=at2683" ><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="./at2683contents.gif" alt="at2683 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o2459&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808039044">doi:10.1107/S1600536808039044</a></font> ]</p></div>
 22<h3>(<span class="it"><i>E</i></span>)-<span class="it"><i>N</i></span>'-(4-Chlorobenzylidene)-3,4,5-trimethoxybenzohydrazide</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wang,%20Y.-M.">Y.-M.  Wang</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhao,%20Z.-D.">Z.-D.  Zhao</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Chen,%20Y.-X.">Y.-X.  Chen</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Bi,%20L.-W.">L.-W.  Bi</a></h3>
 23<div class="abstract">
 24<a name="abstract"></a>
 25<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 26</div>
 27<!-- endheading2div --><p>The title compound, C<span class="inf"><sub>17</sub></span>H<span class="inf"><sub>17</sub></span>ClN<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>4</sub></span>, was synthesized from 3,4,5-trimethoxybenzohydrazide and 4-chlorobenzaldehyde. In the crystal structure, packing is stabilized by intramolecular C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O and intermolecular N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O and C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O hydrogen-bonding interactions.</p></div>
 28<!-- endabstractdiv -->
 29
 30
 31
 32
 33
 34<div class="contentslist">
 35<ul>
 36<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
 37<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
 38<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
 39<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
 40<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
 41<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
 42<li><a title="(I)" href="#chemicalname1">(<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)-3,4,5-trimethoxybenzohydrazide </a><ul>
 43<li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
 44<li><a title="Data collection" href="#datacollection1">Data collection</a></li>
 45<li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
 46<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 47<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
 48<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 49<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 50<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 51<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 52</ul></li>
 53<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 54<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 55</ul>
 56</div>
 57<!-- endcontentslistdiv -->
 58
 59<div class="comment">
 60<a name="comment"></a>
 61<div class="heading2">
 62Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 63</div>
 64<!-- endheading2div --><p>3,4,5-Trimethoxybenzohydrazide and their deviatives show moderate fungicidal and
 65anti-bacterial activities (Gardner <i>et al.</i>, 1991). The
 66antibacterial
 67activity of formylhydrazines and formylhydrazones has been reported by Labouta
 68<i>et al.</i> (1989). Many derivatives of formylhydrazines have
 69interesting
 70biological properties. So we synthesized several derivatives of
 713,4,5-trimethoxybenzohydrazide. In our previous paper we have reported the
 72crystal structure of
 73(<i>E</i>)&#8212;<i>N</i>'-(2-hydroxybenzylidene)-3,4,5-trimethoxybenzohydrazide
 74(Wang <i>et al.</i>, 2008). Now we synthesized the title compound (I)
 75and
 76report here its crystal structure.</p><p>The molecular structure of (I) is shown in Fig. 1. All bond lengths and angles
 77in (I) are normal (Allen <i>et al.</i>, 1987). In the crystal
 78structure, there
 79exist  intramolecular  C&#8212;H&#183;&#183;&#183;O, and intermolecular N&#8212;H&#183;&#183;&#183;O and C&#8212;H&#183;&#183;&#183;O
 80hydrogen bonding interactions (Table 1, Fig. 2).</p>
 81</div>
 82<!-- endcommentdiv -->
 83
 84
 85<div class="relatedliterature">
 86<a name="relatedliterature"></a>
 87<div class="heading2">
 88Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 89</div>
 90<!-- endheading2div --><p>For related literature, see: Yang <i>et al.</i> (1996); Nawar <i>et
 91al.</i>
 92(2000); Gardner <i>et al.</i> (1991); Labouta <i>et al.</i>
 93(1989); Wang <i>et
 94al.</i> (2008); Allen <i>et al.</i> (1987). <b>It would be much
 95more useful to
 96readers if the "Related literature" section had some kind of simple
 97sub-division, so that, instead of just "For related literature, see&#183;&#183;&#183;" it
 98said, for example, "For general background, see&#183;&#183;&#183;. For related structures,
 99see&#183;&#183;&#183;. etc. Please revise this section as indicated.</b></p>
100</div>
101<!-- endrelatedliteraturediv -->
102
103
104<div class="experimental">
105<a name="experimental"></a>
106<div class="heading2">
107Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
108</div>
109<!-- endheading2div --><p>An ethanol solution (50 ml) of 3,4,5-trimethoxybenzohydrazide (0.01 mol) and
1104-chlorobenzaldehyde (0.01 mol) was refluxed and stirred for 2 h; the mixture
111was cooled and the resulting solid product, (I), was collected by filtration.
112Crystals suitable for single-crystal X-ray diffraction were grown by slow
113evaporation of a solution in THF.</p>
114</div>
115<!-- endexperimentaldiv -->
116
117
118<div class="refinement">
119<a name="refinement"></a>
120<div class="heading2">
121Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
122</div>
123<!-- endheading2div --><p>All H atoms were placed geometrically with C&#8212;H= 0.93&#8211;0.96 &#197; and N&#8212;H =
1240.86 &#197;, and included in the refinement in riding motion approximation with
125<i>U</i><sub>iso</sub>(H) = 1.2 or 1.5<i>U</i><sub>eq</sub> of the carrier atom.</p>
126</div>
127<!-- endrefinementdiv -->
128
129
130<div class="computingdetails">
131<a name="computingdetails"></a>
132<div class="heading2">
133Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
134</div>
135<!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 1997); cell refinement: <i>SAINT</i> (Bruker, 1997); data reduction: <i>SAINT</i> (Bruker, 1997); 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>
136</div>
137<!-- endcomputingdetailsdiv -->
138
139
140<div class="schemes">
141<a href="./at2683scheme1.gif"></a>
142</div>
143<!-- endschemesdiv -->
144
145<div class="figures">
146
147<div class="tablewrap">
148<a name="figures"></a>
149<div class="heading2">
150Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
151</div>
152<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
153<colgroup span="2">
154<col width="110"></col>
155<col></col>
156</colgroup>
157<tr><td class="nodecs" align="center" width="110">
158<a href="./at2683fig1.html"><img width="100" src="./at2683fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
159</td><td class="nodecs" valign="middle" >
160<font size="2">Fig. 1.  A view of the molecular structure of (I), showing displacement ellipsoids at
161the 50% probability level.</font>
162</td></tr>
163<tr><td class="nodecs" align="center" width="110">
164<a href="./at2683fig2.html"><img width="100" src="./at2683fig2thm.gif" alt="[Figure 2]" align="middle"/></a>
165</td><td class="nodecs" valign="middle" >
166<font size="2">Fig. 2.  Packing diagram of the title structure.</font>
167</td></tr>
168</table>
169</div>
170
171</div>
172<!-- endfiguresdiv -->
173
174<div class="datablock1">
175
176
177<div class="heading2">
178<a name="chemicalname1"></a>(<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)-3,4,5-trimethoxybenzohydrazide <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
179</div>
180<!-- endheading2div -->
181
182
183<div class="tablewrapcrystaldatalong">
184<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">
185<colgroup span="2">
186<col width="50%"></col>
187<col width="50%"></col>
188</colgroup>
189<tr><td width="50%" class="tabledata" >C<sub>17</sub>H<sub>17</sub>ClN<sub>2</sub>O<sub>4</sub></td><td width="50%" class="tabledata" ><i>Z</i> = 2</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 348.78</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 364</td></tr><tr><td width="50%" class="tabledata" >Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.418 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  -P 1</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" ><i>a</i> = 5.119 (2) &#197;</td><td width="50%" class="tabledata" >Cell parameters from 2557 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 8.210 (4) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 2.6&#8211;28.3&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 20.276 (9) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.26 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#945;</span> = 101.055 (7)&#186;</td><td width="50%" class="tabledata" ><i>T</i> = 273 (2) K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 92.362 (7)&#186;</td><td width="50%" class="tabledata" >Block, yellow</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#947;</span> = 101.459 (7)&#186;</td><td width="50%" class="tabledata" >0.12 &#215; 0.10 &#215; 0.06 mm</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 816.9 (7)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
190</div>
191<!-- endtablewrapcrystaldatalongdiv -->
192
193<div class="tablewrapdatacollectionlong">
194<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">
195<colgroup span="2">
196<col width="50%"></col>
197<col width="50%"></col>
198</colgroup>
199<tr><td width="50%" class="tabledata" >Bruker APEX CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >2860 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >2497 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> = 0.017</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 273(2) 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> = 2.1&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Sheldrick, 1996)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>6&#8594;6</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.970, <i>T</i><sub>max</sub> = 0.985</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>9&#8594;9</td></tr><tr><td width="50%" class="tabledata" >4307 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>18&#8594;24</td></tr></table><!-- endtabledatatable -->
200</div>
201<!-- endtablewrapdatacollectionlongdiv -->
202
203<div class="tablewraprefinementdatalong">
204<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">
205<colgroup span="2">
206<col width="50%"></col>
207<col width="50%"></col>
208</colgroup>
209<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>)] = 0.046</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>) + (0.0602<i>P</i>)<sup>2</sup> + 0.4783<i>P</i>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.128</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> = 1.03</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.59 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2860 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>0.39 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >218 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: 0.060 (5)</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 -->
210</div>
211<!-- endtablewraprefinementdatalongdiv -->
212
213<div class="tablewrapcrystaldatashort">
214<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">
215<colgroup span="2">
216<col width="50%"></col>
217<col width="50%"></col>
218</colgroup>
219<tr><td width="50%" class="tabledata" >C<sub>17</sub>H<sub>17</sub>ClN<sub>2</sub>O<sub>4</sub></td><td width="50%" class="tabledata" ><span style="font-family:Times">&#947;</span> = 101.459 (7)&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 348.78</td><td width="50%" class="tabledata" ><i>V</i> = 816.9 (7)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td><td width="50%" class="tabledata" ><i>Z</i> = 2</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 5.119 (2) &#197;</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>b</i> = 8.210 (4) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.26 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 20.276 (9) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 273 (2) K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#945;</span> = 101.055 (7)&#186;</td><td width="50%" class="tabledata" >0.12 &#215; 0.10 &#215; 0.06 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 92.362 (7)&#186;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
220</div>
221<!-- endtablewrapcrystaldatashortdiv -->
222
223<div class="tablewrapdatacollectionshort">
224<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">
225<colgroup span="2">
226<col width="50%"></col>
227<col width="50%"></col>
228</colgroup>
229<tr><td width="50%" class="tabledata" >Bruker APEX CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >2860 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Sheldrick, 1996)</td><td width="50%" class="tabledata" >2497 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> = 0.970, <i>T</i><sub>max</sub> = 0.985</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.017</td></tr><tr><td width="50%" class="tabledata" >4307 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
230</div>
231<!-- endtablewrapdatacollectionshortdiv -->
232
233<div class="tablewraprefinementdatashort">
234<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">
235<colgroup span="2">
236<col width="50%"></col>
237<col width="50%"></col>
238</colgroup>
239<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" >218 parameters</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.128</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.03</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.59 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2860 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>0.39 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr></table><!-- endtabledatatable -->
240</div>
241<!-- endtablewraprefinementdatashortdiv -->
242<div class="specialdetails">
243
244<div class="tablewrap">
245<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
246<table style="table-layout:fixed" width="100%" class="tabledata">
247<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)
248are estimated using the full covariance matrix. The cell e.s.d.'s are taken
249into account individually in the estimation of e.s.d.'s in distances, angles
250and torsion angles; correlations between e.s.d.'s in cell parameters are only
251used when they are defined by crystal symmetry. An approximate (isotropic)
252treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
253planes.</p></td></tr>
254<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
255<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
256<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
257negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
258<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>.
259and is not relevant to the choice of reflections for refinement.
260<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
261as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
262even larger.</p></td></tr></table>
263</div>
264
265</div>
266<!-- endspecialdetailsdiv -->
267
268<div class="tablewrapcoords">
269<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" >Cl1</td><td class="tabledata" >0.98386 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.10593 (8)</td><td class="tabledata" >0.26691 (3)</td><td class="tabledata" >0.0637 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.5118 (3)</td><td class="tabledata" >0.4117 (2)</td><td class="tabledata" >0.66278 (7)</td><td class="tabledata" >0.0510 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.5848 (4)</td><td class="tabledata" >0.5136 (2)</td><td class="tabledata" >0.92020 (8)</td><td class="tabledata" >0.0634 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.9795 (4)</td><td class="tabledata" >0.7795 (3)</td><td class="tabledata" >0.95374 (9)</td><td class="tabledata" >0.0883 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >1.3253 (4)</td><td class="tabledata" >0.8754 (2)</td><td class="tabledata" >0.86389 (9)</td><td class="tabledata" >0.0703 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.8782 (3)</td><td class="tabledata" >0.3395 (2)</td><td class="tabledata" >0.57654 (8)</td><td class="tabledata" >0.0396 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.9449 (3)</td><td class="tabledata" >0.4260 (2)</td><td class="tabledata" >0.64227 (8)</td><td class="tabledata" >0.0393 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2</td><td class="tabledata" >1.1099</td><td class="tabledata" >0.4630</td><td class="tabledata" >0.6572</td><td class="tabledata" >0.047*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.8360 (4)</td><td class="tabledata" >0.5329 (2)</td><td class="tabledata" >0.75470 (9)</td><td class="tabledata" >0.0365 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.6692 (4)</td><td class="tabledata" >0.4815 (3)</td><td class="tabledata" >0.80214 (10)</td><td class="tabledata" >0.0408 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" >0.5169</td><td class="tabledata" >0.3961</td><td class="tabledata" >0.7888</td><td class="tabledata" >0.049*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.7298 (4)</td><td class="tabledata" >0.5574 (3)</td><td class="tabledata" >0.86935 (10)</td><td class="tabledata" >0.0457 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.9504 (5)</td><td class="tabledata" >0.6916 (3)</td><td class="tabledata" >0.88879 (11)</td><td class="tabledata" >0.0520 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >1.1177 (4)</td><td class="tabledata" >0.7419 (3)</td><td class="tabledata" >0.84062 (11)</td><td class="tabledata" >0.0480 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >1.0627 (4)</td><td class="tabledata" >0.6603 (3)</td><td class="tabledata" >0.77344 (10)</td><td class="tabledata" >0.0412 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6</td><td class="tabledata" >1.1771</td><td class="tabledata" >0.6909</td><td class="tabledata" >0.7414</td><td class="tabledata" >0.049*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.3631 (6)</td><td class="tabledata" >0.3744 (4)</td><td class="tabledata" >0.90386 (13)</td><td class="tabledata" >0.0673 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" >0.2345</td><td class="tabledata" >0.3994</td><td class="tabledata" >0.8736</td><td class="tabledata" >0.101*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7B</td><td class="tabledata" >0.2821</td><td class="tabledata" >0.3549</td><td class="tabledata" >0.9443</td><td class="tabledata" >0.101*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7C</td><td class="tabledata" >0.4225</td><td class="tabledata" >0.2748</td><td class="tabledata" >0.8827</td><td class="tabledata" >0.101*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >1.2015 (8)</td><td class="tabledata" >0.7925 (6)</td><td class="tabledata" >0.99320 (16)</td><td class="tabledata" >0.1086 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8A</td><td class="tabledata" >1.2011</td><td class="tabledata" >0.6860</td><td class="tabledata" >1.0061</td><td class="tabledata" >0.163*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8B</td><td class="tabledata" >1.2073</td><td class="tabledata" >0.8791</td><td class="tabledata" >1.0328</td><td class="tabledata" >0.163*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8C</td><td class="tabledata" >1.3554</td><td class="tabledata" >0.8220</td><td class="tabledata" >0.9690</td><td class="tabledata" >0.163*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >1.5185 (5)</td><td class="tabledata" >0.9198 (3)</td><td class="tabledata" >0.81913 (13)</td><td class="tabledata" >0.0563 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" >1.5826</td><td class="tabledata" >0.8211</td><td class="tabledata" >0.7990</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" >1.6651</td><td class="tabledata" >1.0047</td><td class="tabledata" >0.8435</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9C</td><td class="tabledata" >1.4392</td><td class="tabledata" >0.9639</td><td class="tabledata" >0.7845</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.7487 (4)</td><td class="tabledata" >0.4520 (2)</td><td class="tabledata" >0.68292 (10)</td><td class="tabledata" >0.0363 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >1.0749 (4)</td><td class="tabledata" >0.3316 (3)</td><td class="tabledata" >0.54076 (10)</td><td class="tabledata" >0.0421 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11</td><td class="tabledata" >1.2448</td><td class="tabledata" >0.3915</td><td class="tabledata" >0.5585</td><td class="tabledata" >0.050*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >1.0395 (4)</td><td class="tabledata" >0.2302 (3)</td><td class="tabledata" >0.47225 (10)</td><td class="tabledata" >0.0378 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >1.2396 (5)</td><td class="tabledata" >0.2560 (3)</td><td class="tabledata" >0.42946 (11)</td><td class="tabledata" >0.0527 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13</td><td class="tabledata" >1.3898</td><td class="tabledata" >0.3424</td><td class="tabledata" >0.4438</td><td class="tabledata" >0.063*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >1.2205 (5)</td><td class="tabledata" >0.1556 (3)</td><td class="tabledata" >0.36576 (11)</td><td class="tabledata" >0.0542 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14</td><td class="tabledata" >1.3553</td><td class="tabledata" >0.1749</td><td class="tabledata" >0.3371</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >1.0009 (5)</td><td class="tabledata" >0.0277 (3)</td><td class="tabledata" >0.34555 (10)</td><td class="tabledata" >0.0433 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.7968 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (3)</td><td class="tabledata" >0.38638 (12)</td><td class="tabledata" >0.0540 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16</td><td class="tabledata" >0.6471</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0871</td><td class="tabledata" >0.3717</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.8181 (4)</td><td class="tabledata" >0.1019 (3)</td><td class="tabledata" >0.44969 (11)</td><td class="tabledata" >0.0488 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17</td><td class="tabledata" >0.6803</td><td class="tabledata" >0.0841</td><td class="tabledata" >0.4777</td><td class="tabledata" >0.059*</td><td class="tabledata" ></td></tr></table>
270</div>
271<!-- endtablewrapcoordsdiv -->
272<div class="tablewrapadps">
273<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" >Cl1</td><td class="tabledata" >0.0910 (5)</td><td class="tabledata" >0.0539 (4)</td><td class="tabledata" >0.0397 (3)</td><td class="tabledata" >0.0153 (3)</td><td class="tabledata" >0.0094 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0077 (3)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0337 (8)</td><td class="tabledata" >0.0722 (11)</td><td class="tabledata" >0.0394 (8)</td><td class="tabledata" >0.0075 (7)</td><td class="tabledata" >0.0002 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0034 (7)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.0650 (11)</td><td class="tabledata" >0.0788 (12)</td><td class="tabledata" >0.0361 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0015 (9)</td><td class="tabledata" >0.0168 (7)</td><td class="tabledata" >0.0009 (8)</td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.0691 (12)</td><td class="tabledata" >0.1269 (19)</td><td class="tabledata" >0.0400 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0058 (12)</td><td class="tabledata" >0.0062 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0264 (11)</td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.0600 (11)</td><td class="tabledata" >0.0767 (12)</td><td class="tabledata" >0.0477 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0183 (9)</td><td class="tabledata" >0.0098 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0190 (8)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.0417 (9)</td><td class="tabledata" >0.0440 (9)</td><td class="tabledata" >0.0293 (8)</td><td class="tabledata" >0.0095 (7)</td><td class="tabledata" >0.0003 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0018 (7)</td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.0339 (8)</td><td class="tabledata" >0.0504 (10)</td><td class="tabledata" >0.0288 (8)</td><td class="tabledata" >0.0084 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0004 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0029 (7)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.0368 (10)</td><td class="tabledata" >0.0400 (10)</td><td class="tabledata" >0.0318 (10)</td><td class="tabledata" >0.0128 (8)</td><td class="tabledata" >0.0031 (8)</td><td class="tabledata" >0.0002 (8)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0386 (11)</td><td class="tabledata" >0.0433 (11)</td><td class="tabledata" >0.0361 (11)</td><td class="tabledata" >0.0070 (9)</td><td class="tabledata" >0.0043 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0009 (9)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0458 (12)</td><td class="tabledata" >0.0555 (13)</td><td class="tabledata" >0.0341 (11)</td><td class="tabledata" >0.0120 (10)</td><td class="tabledata" >0.0102 (9)</td><td class="tabledata" >0.0027 (9)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0493 (12)</td><td class="tabledata" >0.0641 (15)</td><td class="tabledata" >0.0329 (11)</td><td class="tabledata" >0.0084 (11)</td><td class="tabledata" >0.0046 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0106 (10)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0415 (11)</td><td class="tabledata" >0.0534 (13)</td><td class="tabledata" >0.0393 (11)</td><td class="tabledata" >0.0042 (10)</td><td class="tabledata" >0.0022 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0080 (10)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0380 (11)</td><td class="tabledata" >0.0472 (12)</td><td class="tabledata" >0.0343 (10)</td><td class="tabledata" >0.0081 (9)</td><td class="tabledata" >0.0062 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0015 (9)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0720 (17)</td><td class="tabledata" >0.0708 (17)</td><td class="tabledata" >0.0523 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (14)</td><td class="tabledata" >0.0221 (13)</td><td class="tabledata" >0.0100 (13)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.092 (2)</td><td class="tabledata" >0.168 (4)</td><td class="tabledata" >0.0460 (17)</td><td class="tabledata" >0.008 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0029 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (2)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0467 (13)</td><td class="tabledata" >0.0550 (14)</td><td class="tabledata" >0.0567 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0008 (10)</td><td class="tabledata" >0.0047 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0024 (11)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0349 (10)</td><td class="tabledata" >0.0385 (10)</td><td class="tabledata" >0.0331 (10)</td><td class="tabledata" >0.0072 (8)</td><td class="tabledata" >0.0017 (8)</td><td class="tabledata" >0.0020 (8)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0402 (11)</td><td class="tabledata" >0.0479 (12)</td><td class="tabledata" >0.0333 (10)</td><td class="tabledata" >0.0037 (9)</td><td class="tabledata" >0.0022 (8)</td><td class="tabledata" >0.0024 (9)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0421 (11)</td><td class="tabledata" >0.0393 (10)</td><td class="tabledata" >0.0314 (10)</td><td class="tabledata" >0.0108 (8)</td><td class="tabledata" >0.0033 (8)</td><td class="tabledata" >0.0037 (8)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0483 (13)</td><td class="tabledata" >0.0572 (14)</td><td class="tabledata" >0.0417 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0043 (10)</td><td class="tabledata" >0.0096 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0020 (10)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0599 (14)</td><td class="tabledata" >0.0586 (14)</td><td class="tabledata" >0.0400 (12)</td><td class="tabledata" >0.0062 (11)</td><td class="tabledata" >0.0178 (10)</td><td class="tabledata" >0.0033 (10)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.0584 (13)</td><td class="tabledata" >0.0389 (11)</td><td class="tabledata" >0.0329 (10)</td><td class="tabledata" >0.0161 (9)</td><td class="tabledata" >0.0037 (9)</td><td class="tabledata" >0.0019 (8)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.0534 (13)</td><td class="tabledata" >0.0481 (13)</td><td class="tabledata" >0.0493 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (10)</td><td class="tabledata" >0.0046 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0054 (10)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.0457 (12)</td><td class="tabledata" >0.0510 (13)</td><td class="tabledata" >0.0425 (12)</td><td class="tabledata" >0.0015 (10)</td><td class="tabledata" >0.0118 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (10)</td></tr></table>
274</div>
275<!-- endtablewrapadpsdiv -->
276<div class="tablewrapgeomlong">
277<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">
278<colgroup span="4">
279<col width="30%"></col>
280<col width="20%"></col>
281<col width="30%"></col>
282<col width="20%"></col>
283</colgroup>
284<tr><td width="30%" class="tabledata" >Cl1&#8212;C15</td><td width="20%" class="tabledata" >1.742&#160;(2)</td><td width="30%" class="tabledata" >C7&#8212;H7A</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C10</td><td width="20%" class="tabledata" >1.223&#160;(2)</td><td width="30%" class="tabledata" >C7&#8212;H7B</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O2&#8212;C3</td><td width="20%" class="tabledata" >1.357&#160;(3)</td><td width="30%" class="tabledata" >C7&#8212;H7C</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O2&#8212;C7</td><td width="20%" class="tabledata" >1.419&#160;(3)</td><td width="30%" class="tabledata" >C8&#8212;H8A</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O3&#8212;C8</td><td width="20%" class="tabledata" >1.337&#160;(4)</td><td width="30%" class="tabledata" >C8&#8212;H8B</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O3&#8212;C4</td><td width="20%" class="tabledata" >1.362&#160;(3)</td><td width="30%" class="tabledata" >C8&#8212;H8C</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O4&#8212;C5</td><td width="20%" class="tabledata" >1.361&#160;(3)</td><td width="30%" class="tabledata" >C9&#8212;H9A</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >O4&#8212;C9</td><td width="20%" class="tabledata" >1.411&#160;(3)</td><td width="30%" class="tabledata" >C9&#8212;H9B</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C11</td><td width="20%" class="tabledata" >1.270&#160;(3)</td><td width="30%" class="tabledata" >C9&#8212;H9C</td><td width="20%" class="tabledata" >0.9600</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;N2</td><td width="20%" class="tabledata" >1.379&#160;(2)</td><td width="30%" class="tabledata" >C11&#8212;C12</td><td width="20%" class="tabledata" >1.460&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N2&#8212;C10</td><td width="20%" class="tabledata" >1.349&#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" >N2&#8212;H2</td><td width="20%" class="tabledata" >0.8600</td><td width="30%" class="tabledata" >C12&#8212;C17</td><td width="20%" class="tabledata" >1.379&#160;(3)</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" >C12&#8212;C13</td><td width="20%" class="tabledata" >1.380&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C6</td><td width="20%" class="tabledata" >1.383&#160;(3)</td><td width="30%" class="tabledata" >C13&#8212;C14</td><td width="20%" class="tabledata" >1.381&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C10</td><td width="20%" class="tabledata" >1.489&#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" >C2&#8212;C3</td><td width="20%" class="tabledata" >1.380&#160;(3)</td><td width="30%" class="tabledata" >C14&#8212;C15</td><td width="20%" class="tabledata" >1.365&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;H2A</td><td width="20%" class="tabledata" >0.9300</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" >C3&#8212;C4</td><td width="20%" class="tabledata" >1.395&#160;(3)</td><td width="30%" class="tabledata" >C15&#8212;C16</td><td width="20%" class="tabledata" >1.371&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5</td><td width="20%" class="tabledata" >1.393&#160;(3)</td><td width="30%" class="tabledata" >C16&#8212;C17</td><td width="20%" class="tabledata" >1.381&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6</td><td width="20%" class="tabledata" >1.388&#160;(3)</td><td width="30%" class="tabledata" >C16&#8212;H16</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;H6</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C17&#8212;H17</td><td width="20%" class="tabledata" >0.9300</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;O2&#8212;C7</td><td width="20%" class="tabledata" >117.98&#160;(18)</td><td width="30%" class="tabledata" >O3&#8212;C8&#8212;H8C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;O3&#8212;C4</td><td width="20%" class="tabledata" >120.7&#160;(3)</td><td width="30%" class="tabledata" >H8A&#8212;C8&#8212;H8C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;O4&#8212;C9</td><td width="20%" class="tabledata" >118.23&#160;(18)</td><td width="30%" class="tabledata" >H8B&#8212;C8&#8212;H8C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C11&#8212;N1&#8212;N2</td><td width="20%" class="tabledata" >114.90&#160;(17)</td><td width="30%" class="tabledata" >O4&#8212;C9&#8212;H9A</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;N2&#8212;N1</td><td width="20%" class="tabledata" >119.35&#160;(16)</td><td width="30%" class="tabledata" >O4&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;N2&#8212;H2</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >H9A&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;N2&#8212;H2</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >O4&#8212;C9&#8212;H9C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;C6</td><td width="20%" class="tabledata" >121.06&#160;(18)</td><td width="30%" class="tabledata" >H9A&#8212;C9&#8212;H9C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;C10</td><td width="20%" class="tabledata" >116.43&#160;(18)</td><td width="30%" class="tabledata" >H9B&#8212;C9&#8212;H9C</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C1&#8212;C10</td><td width="2…

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