PageRenderTime 53ms CodeModel.GetById 16ms app.highlight 28ms RepoModel.GetById 0ms app.codeStats 0ms

/download/67dffe31-d99b-4493-977e-7356705f5065/bi2339.html

https://bitbucket.org/petermr/crystaleyetestdata
HTML | 298 lines | 232 code | 36 blank | 30 comment | 0 complexity | aa11001c09db3cb6dbf09f81c7f7ed39 MD5 | raw file

Large files files are truncated, but you can click here to view the full file

  1<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN"
  2       "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd"><html>
  3<head>
  4<title>(IUCr) Crystallography Journals Online - supplementary material</title>
  5<meta name="copyright" content="&#169; International Union of Crystallography 2009" />
  6<style type="text/css">
  7	
  8         <!--/* <![CDATA[ */
  9	  a {color:#000066; text-decoration: none;}
 10	  a:hover {color:#000000; text-decoration: underline;}
 11          .bluetable {border: 2px solid #99ccff;}
 12          .openurllink {position: absolute; right: 1.0em;} 
 13          h1, h2, h3 {margin-top: 0em; margin-bottom: 0.5em;padding: 0em;}
 14         /* ]]> */-->
 15</style>
 16<script language="JavaScript" src="http://journals.iucr.org/javascript/scripts.js" type="text/javascript" ></script><script type="text/javascript">
 17var gaJsHost = (("https:" ==
 18document.location.protocol) ? "https://ssl." : "http://www.");
 19document.write(unescape("%3Cscript src='" + gaJsHost
 20+ "google-analytics.com/ga.js' type='text/javascript'%3E%3C/script%3E"));
 21</script>
 22<script type="text/javascript">
 23var pageTracker = _gat._getTracker("UA-187984-3");
 24pageTracker._trackPageview();
 25</script><link href="../../../../../styles/publcif.css" rel="stylesheet" type="text/css" /></head>
 26<body bgcolor="#FFFFFF" text="#000000" >
 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="./bi2339.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2339sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2339sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./bi2339Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./bi2339sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./bi2339checkcif.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=chlorophenyl%20or%20dimethylamino%20or%20(prop%20and%20en)&amp;from=bi2339" ><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="./bi2339contents.gif" alt="bi2339 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2009). E<b>65</b>, o739&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536809007430">doi:10.1107/S1600536809007430</a></font> ]</p></div>
 28<h3>(<span class="it"><i>E</i></span>)-1-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Lei,%20X.">X.  Lei</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Bai,%20X.">X.  Bai</a></h3>
 29<div class="abstract">
 30<a name="abstract"></a>
 31<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 32</div>
 33<!-- endheading2div --><p>The title compound, C<span class="inf"><sub>17</sub></span>H<span class="inf"><sub>16</sub></span>ClNO, was synthesized using a solvent-free method by reaction of 4-(dimethylamino)benzaldehyde with 4-chloroacetophenone and NaOH. The chlorophenyl ring makes a dihedral angle of 18.1&nbsp;(3)&deg; with the central propenone unit, while the (dimethylamino)phenyl group is disordered over two orientations of equal occupancies, which make dihedral angles with the central propenone unit of 32.9&nbsp;(3) and 57.4&nbsp;(3)&deg;, respectively.</p></div>
 34<!-- endabstractdiv -->
 35
 36
 37
 38
 39
 40<div class="contentslist">
 41<ul>
 42<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
 43<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
 44<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
 45<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
 46<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
 47<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
 48<li><a title="(I)" href="#chemicalname1">(<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one </a><ul>
 49<li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
 50<li><a title="Data collection" href="#datacollection1">Data collection</a></li>
 51<li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
 52<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 53<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
 54<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 55<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 56</ul></li>
 57<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 58<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 59</ul>
 60</div>
 61<!-- endcontentslistdiv -->
 62
 63<div class="comment">
 64<a name="comment"></a>
 65<div class="heading2">
 66Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 67</div>
 68<!-- endheading2div --><p>This paper discloses a user-friendly, solvent-free protocol for the synthesis of
 69chalcones, starting from the fragrant aldehydes and fragrant ketones in the
 70presence of NaOH. The method can be considered to be a general route for
 71chalcone synthesis, and the title compound was prepared in this way.</p><p>The bond lengths and angles of the molecule (Fig. 1) are normal and comparable
 72to those observed in the related compound (Li <i>et al.</i>, 1992). The
 73(dimethylamino)phenyl group exhibits rotational disorder, with one orientation
 74including atoms C10, C11, C12, C13, C14 and C15, and another orientation
 75including C10, C11', C12', C13, C14' and C15'. The refined site occupancy
 76factors for the two orientations is 0.500&#160;(5).</p>
 77</div>
 78<!-- endcommentdiv -->
 79
 80
 81<div class="relatedliterature">
 82<a name="relatedliterature"></a>
 83<div class="heading2">
 84Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 85</div>
 86<!-- endheading2div --><p>For a related structure, see: Li <i>et al.</i> (1992).</p>
 87</div>
 88<!-- endrelatedliteraturediv -->
 89
 90
 91<div class="experimental">
 92<a name="experimental"></a>
 93<div class="heading2">
 94Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 95</div>
 96<!-- endheading2div --><p>4-(Dimethylamino)benzaldehyde (0.5 mmol) and 4-chloroacetophenone (0.5 mmol),
 97NaOH (0.5 mmol) were mixed in 50 ml flask under solvent-free conditions After
 98stirring for 6 min at 373 K, the mixture was slowly solidified to give the
 99title compound. Recrystallization from ethanol gave a yellow crystalline
100solid. Elemental analysis calculated: C 71.45, H 5.64, N 4.90%; found: C
10171.53, H 5.56, N 4.95%.</p>
102</div>
103<!-- endexperimentaldiv -->
104
105
106<div class="refinement">
107<a name="refinement"></a>
108<div class="heading2">
109Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
110</div>
111<!-- endheading2div --><p>All H atoms were positioned geometrically and refined using a riding model with
112C&#8212;H = 0.93&#8211;0.96 &#197; and <i>U</i><sub>iso</sub>(H) = 1.2 or 1.5<i>U</i><sub>eq</sub>(C). The
113five-membered ring was treated as disordered between two orientations with
114site occupancy factors refined to 0.500&#160;(5). The bonds N1&#8212;C16, N1&#8212;C16',
115N1&#8212;C17 and N1&#8212;C17' were restrained to be 1.47&#160;(1)&#197;.</p>
116</div>
117<!-- endrefinementdiv -->
118
119
120<div class="computingdetails">
121<a name="computingdetails"></a>
122<div class="heading2">
123Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
124</div>
125<!-- 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>
126</div>
127<!-- endcomputingdetailsdiv -->
128
129
130<div class="schemes">
131<a href="./bi2339scheme1.gif"></a>
132</div>
133<!-- endschemesdiv -->
134
135<div class="figures">
136
137<div class="tablewrap">
138<a name="figures"></a>
139<div class="heading2">
140Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
141</div>
142<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
143<colgroup span="2">
144<col width="110"></col>
145<col></col>
146</colgroup>
147<tr><td class="nodecs" align="center" width="110">
148<a href="./bi2339fig1.html"><img width="100" src="./bi2339fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
149</td><td class="nodecs" valign="middle" >
150<font size="2">Fig. 1.  The molecular structure showing 30% probability displacement ellipsoids for
151non-H atoms.</font>
152</td></tr>
153</table>
154</div>
155
156</div>
157<!-- endfiguresdiv -->
158
159<div class="datablock1">
160
161
162<div class="heading2">
163<a name="chemicalname1"></a>(<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
164</div>
165<!-- endheading2div -->
166
167
168<div class="tablewrapcrystaldatalong">
169<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">
170<colgroup span="2">
171<col width="50%"></col>
172<col width="50%"></col>
173</colgroup>
174<tr><td width="50%" class="tabledata" >C<sub>17</sub>H<sub>16</sub>ClNO</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 600</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 285.76</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.283 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation <br /><span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  -P 2ybc</td><td width="50%" class="tabledata" >Cell parameters from 987 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 16.792 (2) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 2.5&#8211;19.9&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 14.5602 (16) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.25 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 6.1160 (8) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 298 K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 98.333 (2)&#186;</td><td width="50%" class="tabledata" >Needle, yellow</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 1479.5 (3)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.42 &#215; 0.20 &#215; 0.13 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 4</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
175</div>
176<!-- endtablewrapcrystaldatalongdiv -->
177
178<div class="tablewrapdatacollectionlong">
179<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">
180<colgroup span="2">
181<col width="50%"></col>
182<col width="50%"></col>
183</colgroup>
184<tr><td width="50%" class="tabledata" >Bruker SMART CCD  <br />diffractometer</td><td width="50%" class="tabledata" >2605 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >1066 reflections with <i>I</i> > 2&#728;<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> = 0.068</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> = 1.9&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Sheldrick, 2003)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>19&#8594;19</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.901, <i>T</i><sub>max</sub> = 0.968</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>17&#8594;12</td></tr><tr><td width="50%" class="tabledata" >7357 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>7&#8594;7</td></tr></table><!-- endtabledatatable -->
185</div>
186<!-- endtablewrapdatacollectionlongdiv -->
187
188<div class="tablewraprefinementdatalong">
189<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">
190<colgroup span="2">
191<col width="50%"></col>
192<col width="50%"></col>
193</colgroup>
194<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>)] = 0.059</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>) = 0.170</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>) + (0.0749<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> = 0.90</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" >2605 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.16 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >237 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>0.12 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >4 restraints</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
195</div>
196<!-- endtablewraprefinementdatalongdiv -->
197
198<div class="tablewrapcrystaldatashort">
199<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">
200<colgroup span="2">
201<col width="50%"></col>
202<col width="50%"></col>
203</colgroup>
204<tr><td width="50%" class="tabledata" >C<sub>17</sub>H<sub>16</sub>ClNO</td><td width="50%" class="tabledata" ><i>V</i> = 1479.5 (3)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 285.76</td><td width="50%" class="tabledata" ><i>Z</i> = 4</td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 16.792 (2) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.25 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 14.5602 (16) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 298 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 6.1160 (8) &#197;</td><td width="50%" class="tabledata" >0.42 &#215; 0.20 &#215; 0.13 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 98.333 (2)&#186;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
205</div>
206<!-- endtablewrapcrystaldatashortdiv -->
207
208<div class="tablewrapdatacollectionshort">
209<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">
210<colgroup span="2">
211<col width="50%"></col>
212<col width="50%"></col>
213</colgroup>
214<tr><td width="50%" class="tabledata" >Bruker SMART CCD  <br />diffractometer</td><td width="50%" class="tabledata" >2605 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Sheldrick, 2003)</td><td width="50%" class="tabledata" >1066 reflections with <i>I</i> > 2&#728;<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.901, <i>T</i><sub>max</sub> = 0.968</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.068</td></tr><tr><td width="50%" class="tabledata" >7357 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
215</div>
216<!-- endtablewrapdatacollectionshortdiv -->
217
218<div class="tablewraprefinementdatashort">
219<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">
220<colgroup span="2">
221<col width="50%"></col>
222<col width="50%"></col>
223</colgroup>
224<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>)] = 0.059</td><td width="50%" class="tabledata" >4 restraints</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.170</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 0.90</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.16 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >2605 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>0.12 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >237 parameters</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
225</div>
226<!-- endtablewraprefinementdatashortdiv -->
227<div class="specialdetails">
228
229<div class="tablewrap">
230<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
231<table style="table-layout:fixed" width="100%" class="tabledata">
232<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)
233are estimated using the full covariance matrix. The cell e.s.d.'s are taken
234into account individually in the estimation of e.s.d.'s in distances, angles
235and torsion angles; correlations between e.s.d.'s in cell parameters are only
236used when they are defined by crystal symmetry. An approximate (isotropic)
237treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
238planes.</p></td></tr>
239<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
240<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
241<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
242negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
243<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>.
244and is not relevant to the choice of reflections for refinement.
245<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
246as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
247even larger.</p></td></tr></table>
248</div>
249
250</div>
251<!-- endspecialdetailsdiv -->
252
253<div class="tablewrapcoords">
254<a name="fractionalatomiccoordinates1"></a> <span class="heading3">Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>x</i></td><td class="tabledata" ><i>y</i></td><td class="tabledata" ><i>z</i></td><td class="tabledata" ><i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td><td class="tabledata" >Occ. (&lt;1)</td></tr><tr><td class="tabledata" >Cl1</td><td class="tabledata" >1.12683 (6)</td><td class="tabledata" >0.14642 (9)</td><td class="tabledata" >1.2060 (3)</td><td class="tabledata" >0.1285 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.34724 (18)</td><td class="tabledata" >0.1225 (2)</td><td class="tabledata" >0.8419 (7)</td><td class="tabledata" >0.0891 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.80650 (17)</td><td class="tabledata" >0.1009 (2)</td><td class="tabledata" >0.4377 (6)</td><td class="tabledata" >0.1225 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.8071 (2)</td><td class="tabledata" >0.1135 (2)</td><td class="tabledata" >0.6344 (8)</td><td class="tabledata" >0.0739 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.8853 (2)</td><td class="tabledata" >0.1192 (2)</td><td class="tabledata" >0.7831 (7)</td><td class="tabledata" >0.0683 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.8921 (2)</td><td class="tabledata" >0.1538 (2)</td><td class="tabledata" >0.9959 (7)</td><td class="tabledata" >0.0742 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3</td><td class="tabledata" >0.8460</td><td class="tabledata" >0.1712</td><td class="tabledata" >1.0530</td><td class="tabledata" >0.089*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.9663 (2)</td><td class="tabledata" >0.1627 (2)</td><td class="tabledata" >1.1247 (7)</td><td class="tabledata" >0.0801 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4</td><td class="tabledata" >0.9701</td><td class="tabledata" >0.1868</td><td class="tabledata" >1.2666</td><td class="tabledata" >0.096*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >1.0345 (2)</td><td class="tabledata" >0.1356 (3)</td><td class="tabledata" >1.0416 (9)</td><td class="tabledata" >0.0831 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >1.0292 (3)</td><td class="tabledata" >0.0990 (3)</td><td class="tabledata" >0.8348 (9)</td><td class="tabledata" >0.0889 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6</td><td class="tabledata" >1.0755</td><td class="tabledata" >0.0792</td><td class="tabledata" >0.7816</td><td class="tabledata" >0.107*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.9552 (2)</td><td class="tabledata" >0.0914 (2)</td><td class="tabledata" >0.7048 (7)</td><td class="tabledata" >0.0792 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7</td><td class="tabledata" >0.9520</td><td class="tabledata" >0.0673</td><td class="tabledata" >0.5629</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.7314 (2)</td><td class="tabledata" >0.1221 (2)</td><td class="tabledata" >0.7236 (7)</td><td class="tabledata" >0.0754 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8</td><td class="tabledata" >0.7343</td><td class="tabledata" >0.1272</td><td class="tabledata" >0.8762</td><td class="tabledata" >0.090*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.6615 (2)</td><td class="tabledata" >0.1233 (3)</td><td class="tabledata" >0.6088 (7)</td><td class="tabledata" >0.0872 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9</td><td class="tabledata" >0.6617</td><td class="tabledata" >0.1225</td><td class="tabledata" >0.4568</td><td class="tabledata" >0.105*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.5811 (2)</td><td class="tabledata" >0.1255 (3)</td><td class="tabledata" >0.6741 (6)</td><td class="tabledata" >0.0639 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.5655 (5)</td><td class="tabledata" >0.0979 (6)</td><td class="tabledata" >0.8724 (14)</td><td class="tabledata" >0.055 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H11</td><td class="tabledata" >0.6076</td><td class="tabledata" >0.0821</td><td class="tabledata" >0.9821</td><td class="tabledata" >0.065*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.4860 (5)</td><td class="tabledata" >0.0928 (6)</td><td class="tabledata" >0.9147 (13)</td><td class="tabledata" >0.059 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H12</td><td class="tabledata" >0.4773</td><td class="tabledata" >0.0651</td><td class="tabledata" >1.0463</td><td class="tabledata" >0.070*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.4234 (2)</td><td class="tabledata" >0.1232 (2)</td><td class="tabledata" >0.7863 (7)</td><td class="tabledata" >0.0639 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.4419 (4)</td><td class="tabledata" >0.1658 (5)</td><td class="tabledata" >0.5679 (11)</td><td class="tabledata" >0.057 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H14</td><td class="tabledata" >0.4007</td><td class="tabledata" >0.1885</td><td class="tabledata" >0.4641</td><td class="tabledata" >0.068*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.5208 (4)</td><td class="tabledata" >0.1695 (5)</td><td class="tabledata" >0.5295 (12)</td><td class="tabledata" >0.059 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H15</td><td class="tabledata" >0.5339</td><td class="tabledata" >0.2012</td><td class="tabledata" >0.4075</td><td class="tabledata" >0.070*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.2783 (5)</td><td class="tabledata" >0.0794 (8)</td><td class="tabledata" >0.7432 (18)</td><td class="tabledata" >0.103 (4)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H16A</td><td class="tabledata" >0.2583</td><td class="tabledata" >0.1102</td><td class="tabledata" >0.6074</td><td class="tabledata" >0.154*</td><td class="tabledata" >0.510&#160;(7)</td></tr><tr><td class="tabledata" >H16B</td><td class="tabledata" >0.2383</td><td class="tabledata" >0.0815</td><td class="tabledata" >0.8404</td><td class="tabledata" >0.154*</td><td class="tabledata" >0.510&#160;(7)</td></tr><tr><td class="tabledata" >H16C</td><td class="tabledata" >0.2902</td><td class="tabledata" >0.0166</td><td class="tabledata" >0.7128</td><td class="tabledata" >0.154*</td><td class="tabledata" >0.510&#160;(7)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.3364 (5)</td><td class="tabledata" >0.1683 (7)</td><td class="tabledata" >1.0661 (13)</td><td class="tabledata" >0.106 (4)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H17A</td><td class="tabledata" >0.3811</td><td class="tabledata" >0.1526</td><td class="tabledata" >1.1758</td><td class="tabledata" >0.158*</td><td class="tabledata" >0.510&#160;(7)</td></tr><tr><td class="tabledata" >H17B</td><td class="tabledata" >0.2874</td><td class="tabledata" >0.1466</td><td class="tabledata" >1.1123</td><td class="tabledata" >0.158*</td><td class="tabledata" >0.510&#160;(7)</td></tr><tr><td class="tabledata" >H17C</td><td class="tabledata" >0.3338</td><td class="tabledata" >0.2337</td><td class="tabledata" >1.0483</td><td class="tabledata" >0.158*</td><td class="tabledata" >0.510&#160;(7)</td></tr><tr><td class="tabledata" >C11'</td><td class="tabledata" >0.5658 (5)</td><td class="tabledata" >0.1596 (6)</td><td class="tabledata" >0.8637 (16)</td><td class="tabledata" >0.060 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H11'</td><td class="tabledata" >0.6089</td><td class="tabledata" >0.1842</td><td class="tabledata" >0.9581</td><td class="tabledata" >0.073*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C12'</td><td class="tabledata" >0.4923 (4)</td><td class="tabledata" >0.1618 (6)</td><td class="tabledata" >0.9327 (12)</td><td class="tabledata" >0.060 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H12'</td><td class="tabledata" >0.4859</td><td class="tabledata" >0.1870</td><td class="tabledata" >1.0688</td><td class="tabledata" >0.072*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C14'</td><td class="tabledata" >0.4368 (4)</td><td class="tabledata" >0.0774 (5)</td><td class="tabledata" >0.6145 (12)</td><td class="tabledata" >0.059 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H14'</td><td class="tabledata" >0.3949</td><td class="tabledata" >0.0445</td><td class="tabledata" >0.5344</td><td class="tabledata" >0.070*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C15'</td><td class="tabledata" >0.5112 (4)</td><td class="tabledata" >0.0760 (5)</td><td class="tabledata" >0.5472 (12)</td><td class="tabledata" >0.064 (2)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H15'</td><td class="tabledata" >0.5184</td><td class="tabledata" >0.0436</td><td class="tabledata" >0.4203</td><td class="tabledata" >0.076*</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >C16'</td><td class="tabledata" >0.2804 (4)</td><td class="tabledata" >0.1498 (7)</td><td class="tabledata" >0.6472 (14)</td><td class="tabledata" >0.090 (3)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H16D</td><td class="tabledata" >0.2919</td><td class="tabledata" >0.2095</td><td class="tabledata" >0.5931</td><td class="tabledata" >0.135*</td><td class="tabledata" >0.490&#160;(7)</td></tr><tr><td class="tabledata" >H16E</td><td class="tabledata" >0.2290</td><td class="tabledata" >0.1509</td><td class="tabledata" >0.6988</td><td class="tabledata" >0.135*</td><td class="tabledata" >0.490&#160;(7)</td></tr><tr><td class="tabledata" >H16F</td><td class="tabledata" >0.2791</td><td class="tabledata" >0.1056</td><td class="tabledata" >0.5302</td><td class="tabledata" >0.135*</td><td class="tabledata" >0.490&#160;(7)</td></tr><tr><td class="tabledata" >C17'</td><td class="tabledata" >0.3231 (5)</td><td class="tabledata" >0.0619 (6)</td><td class="tabledata" >0.9866 (13)</td><td class="tabledata" >0.079 (3)</td><td class="tabledata" >0.500&#160;(5)</td></tr><tr><td class="tabledata" >H17D</td><td class="tabledata" >0.3431</td><td class="tabledata" >0.0019</td><td class="tabledata" >0.9590</td><td class="tabledata" >0.119*</td><td class="tabledata" >0.490&#160;(7)</td></tr><tr><td class="tabledata" >H17E</td><td class="tabledata" >0.2654</td><td class="tabledata" >0.0604</td><td class="tabledata" >0.9688</td><td class="tabledata" >0.119*</td><td class="tabledata" >0.490&#160;(7)</td></tr><tr><td class="tabledata" >H17F</td><td class="tabledata" >0.3437</td><td class="tabledata" >0.0804</td><td class="tabledata" >1.1347</td><td class="tabledata" >0.119*</td><td class="tabledata" >0.490&#160;(7)</td></tr></table>
255</div>
256<!-- endtablewrapcoordsdiv -->
257<div class="tablewrapadps">
258<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" >0.0640 (8)</td><td class="tabledata" >0.1472 (12)</td><td class="tabledata" >0.1697 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0010 (6)</td><td class="tabledata" >0.0012 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0022 (9)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.053 (2)</td><td class="tabledata" >0.084 (2)</td><td class="tabledata" >0.132 (3)</td><td class="tabledata" >0.0039 (18)</td><td class="tabledata" >0.021 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.008 (3)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.085 (2)</td><td class="tabledata" >0.211 (4)</td><td class="tabledata" >0.078 (2)</td><td class="tabledata" >0.001 (2)</td><td class="tabledata" >0.0324 (18)</td><td class="tabledata" >0.006 (2)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.069 (3)</td><td class="tabledata" >0.072 (3)</td><td class="tabledata" >0.087 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0025 (19)</td><td class="tabledata" >0.033 (2)</td><td class="tabledata" >0.000 (2)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.061 (2)</td><td class="tabledata" >0.061 (2)</td><td class="tabledata" >0.089 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0045 (18)</td><td class="tabledata" >0.032 (2)</td><td class="tabledata" >0.003 (2)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.059 (3)</td><td class="tabledata" >0.080 (3)</td><td class="tabledata" >0.087 (3)</td><td class="tabledata" >0.0014 (18)</td><td class="tabledata" >0.024 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.003 (2)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.074 (3)</td><td class="tabledata" >0.075 (3)</td><td class="tabledata" >0.094 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (2)</td><td class="tabledata" >0.022 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.003 (2)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.060 (3)</td><td class="tabledata" >0.074 (3)</td><td class="tabledata" >0.118 (4)</td><td class="tabledata" >0.003 (2)</td><td class="tabledata" >0.023 (3)</td><td class="tabledata" >0.007 (3)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.071 (3)</td><td class="tabledata" >0.084 (3)</td><td class="tabledata" >0.120 (4)</td><td class="tabledata" >0.003 (2)</td><td class="tabledata" >0.043 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (3)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.074 (3)</td><td class="tabledata" >0.074 (3)</td><td class="tabledata" >0.097 (3)</td><td class="tabledata" >0.001 (2)</td><td class="tabledata" >0.037 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.007 (2)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.062 (2)</td><td class="tabledata" >0.090 (3)</td><td class="tabledata" >0.077 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.010 (2)</td><td class="tabledata" >0.021 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.015 (2)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.071 (3)</td><td class="tabledata" >0.130 (3)</td><td class="tabledata" >0.063 (3)</td><td class="tabledata" >0.021 (2)</td><td class="tabledata" >0.018 (2)</td><td class="tabledata" >0.019 (2)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.058 (2)</td><td class="tabledata" >0.075 (2)</td><td class="tabledata" >0.059 (3)</td><td class="tabledata" >0.007 (2)</td><td class="tabledata" >0.0076 (19)</td><td class="tabledata" >0.001 (2)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.050 (5)</td><td class="tabledata" >0.057 (5)</td><td class="tabledata" >0.056 (6)</td><td class="tabledata" >0.007 (4)</td><td class="tabledata" >0.003 (4)</td><td class="tabledata" >0.004 (5)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.069 (6)</td><td class="tabledata" >0.057 (5)</td><td class="tabledata" >0.052 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.006 (5)</td><td class="tabledata" >0.013 (4)</td><td class="tabledata" >0.000 (4)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.050 (2)</td><td class="tabledata" >0.054 (2)</td><td class="tabledata" >0.087 (3)</td><td class="tabledata" >0.0039 (19)</td><td class="tabledata" >0.005 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.008 (2)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.057 (5)</td><td class="tabledata" >0.051 (5)</td><td class="tabledata" >0.058 (5)</td><td class="tabledata" >0.002 (3)</td><td class="tabledata" >0.000 (3)</td><td class="tabledata" >0.008 (3)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.066 (5)</td><td class="tabledata" >0.053 (5)</td><td class="tabledata" >0.058 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.007 (4)</td><td class="tabledata" >0.012 (4)</td><td class="tabledata" >0.003 (3)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.076 (6)</td><td class="tabledata" >0.114 (8)</td><td class="tabledata" >0.118 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.024 (6)</td><td class="tabledata" >0.015 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.030 (7)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.071 (6)</td><td class="tabledata" >0.151 (9)</td><td class="tabledata" >0.098 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (5)</td><td class="tabledata" >0.025 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.002 (6)</td></tr><tr><td class="tabledata" >C11'</td><td class="tabledata" >0.053 (5)</td><td class="tabledata" >0.058 (6)</td><td class="tabledata" >0.067 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.012 (5)</td></tr><tr><td class="tabledata" >C12'</td><td class="tabledata" >0.058 (5)</td><td class="tabledata" >0.072 (6)</td><td class="tabledata" >0.051 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.008 (5)</td><td class="tabledata" >0.011 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.008 (4)</td></tr><tr><td class="tabledata" >C14'</td><td class="tabledata" >0.047 (4)</td><td class="tabledata" >0.060 (6)</td><td class="tabledata" >0.067 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.005 (3)</td><td class="tabledata" >0.000 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.011 (4)</td></tr><tr><td class="tabledata" >C15'</td><td class="tabledata" >0.067 (5)</td><td class="tabledata" >0.064 (6)</td><td class="tabledata" >0.060 (5)</td><td class="tabledata" >0.005 (4)</td><td class="tabledata" >0.008 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.006 (4)</td></tr><tr><td class="tabledata" >C16'</td><td class="tabledata" >0.049 (5)</td><td class="tabledata" >0.111 (8)</td><td class="tabledata" >0.105 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.001 (5)</td><td class="tabledata" >0.014 (6)</td></tr><tr><td class="tabledata" >C17'</td><td class="tabledata" >0.076 (5)</td><td class="tabledata" >0.094 (7)</td><td class="tabledata" >0.071 (7)</td><td class="tabledata" >0.011 (5)</td><td class="tabledata" >0.023 (5)</td><td class="tabledata" >0.011 (5)</td></tr></table>
259</div>
260<!-- endtablewrapadpsdiv -->
261<div class="tablewrapgeomlong">
262<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">
263<colgroup span="4">
264<col width="30%"></col>
265<col width="20%"></col>
266<col width="30%"></col>
267<col width="20%"></col>
268</colgroup>
269<tr><td width="30%" class="tabledata" >Cl1&#8212;C5</td><td width="20%" class="tabledata" >1.729&#160;(4)</td><td width="30%" class="tabledata" >C11&#8212;H11</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C17'</td><td width="20%" class="tabledata" >1.353&#160;(7)</td><td width="30%" class="tabledata" >C12&#8212;C13</td><td width="20%" class="tabledata" >1.296&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C13</td><td width="20%" class="tabledata" >1.370&#160;(4)</td><td width="30%" class="tabledata" >C12&#8212;H12</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C16</td><td width="20%" class="tabledata" >1.377&#160;(7)</td><td width="30%" class="tabledata" >C13&#8212;C14'</td><td width="20%" class="tabledata" >1.292&#160;(7)</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C17</td><td width="20%" class="tabledata" >1.559&#160;(7)</td><td width="30%" class="tabledata" >C13&#8212;C12'</td><td width="20%" class="tabledata" >1.468&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >N1&#8212;C16'</td><td width="20%" class="tabledata" >1.565&#160;(7)</td><td width="30%" class="tabledata" >C13&#8212;C14</td><td width="20%" class="tabledata" >1.545&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C1</td><td width="20%" class="tabledata" >1.215&#160;(4)</td><td width="30%" class="tabledata" >C14&#8212;C15</td><td width="20%" class="tabledata" >1.379&#160;(8)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C8</td><td width="20%" class="tabledata" >1.460&#160;(5)</td><td width="30%" class="tabledata" >C14&#8212;H14</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2</td><td width="20%" class="tabledata" >1.486&#160;(5)</td><td width="30%" class="tabledata" >C15&#8212;H15</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3</td><td width="20%" class="tabledata" >1.385&#160;(5)</td><td width="30%" class="tabledata" >C16&#8212;H16A</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C7</td><td width="20%" class="tabledata" >1.391&#160;(4)</td><td width="30%" class="tabledata" >C16&#8212;H16B</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4</td><td width="20%" class="tabledata" >1.379&#160;(5)</td><td width="30%" class="tabledata" >C16&#8212;H16C</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;H3</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C17&#8212;H17A</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5</td><td width="20%" class="tabledata" >1.376&#160;(5)</td><td width="30%" class="tabledata" >C17&#8212;H17B</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C17&#8212;H17C</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6</td><td width="20%" class="tabledata" >1.364&#160;(5)</td><td width="30%" class="tabledata" >C11'&#8212;C12'</td><td width="20%" class="tabledata" >1.362&#160;(10)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7</td><td width="20%" class="tabledata" >1.380&#160;(5)</td><td width="30%" class="tabledata" >C11'&#8212;H11'</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;H6</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C12'&#8212;H12'</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;H7</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C14'&#8212;C15'</td><td width="20%" class="tabledata" >1.372&#160;(9)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9</td><td width="20%" class="tabledata" >1.278&#160;(5)</td><td width="30%" class="tabledata" >C14'&#8212;H14'</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;H8</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C15'&#8212;H15'</td><td width="20%" class="tabledata" >0.930</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C10</td><td width="20%" class="tabledata" >1.463&#160;(5)</td><td width="30%" class="tabledata" >C16'&#8212;H16D</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;H9</td><td width="20%" class="tabledata" >0.930</td><td width="30%" class="tabledata" >C16'&#8212;H16E</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C11'</td><td width="20%" class="tabledata" >1.320&#160;(9)</td><td width="30%" class="tabledata" >C16'&#8212;H16F</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C11</td><td width="20%" class="tabledata" >1.339&#160;(9)</td><td width="30%" class="tabledata" >C17'&#8212;H17D</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C15</td><td width="20%" class="tabledata" >1.399&#160;(8)</td><td width="30%" class="tabledata" >C17'&#8212;H17E</td><td width="20%" class="tabledata" >0.960</td></tr><tr><td width="30%" class="tabl…

Large files files are truncated, but you can click here to view the full file