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 27<a name="top"></a><h1 class="suptitle">supplementary materials</h1><br /><div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0" /></a><a href="./at2637.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2637sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2637sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2637Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2637sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2637checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/citedin?at2637" ><img src="../../../../../graphics/citedinborder.gif" alt="cited in" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=furyl%20or%20(tetraoxaspiro%20and%20undecane)&amp;from=at2637" ><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="./at2637contents.gif" alt="at2637 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o2130&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808032996">doi:10.1107/S1600536808032996</a></font> ]</p></div>
 28<h3>3,9-Di-2-furyl-2,4,8,10-tetraoxaspiro[5.5]undecane</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Lin,%20J.">J.  Lin</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Jian,%20F.-F.">F.-F.  Jian</a></h3>
 29<div class="abstract">
 30<a name="abstract"></a>
 31<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 32</div>
 33<!-- endheading2div --><p>The title compound, C<span class="inf"><sub>15</sub></span>H<span class="inf"><sub>16</sub></span>O<span class="inf"><sub>6</sub></span>, was prepared by reaction of 2,2-bis(hydroxymethyl)propane-1,3-diol with 2-furaldehyde in the presence of hydrochloric acid at room temperature. The asymmetric unit contains two crystallographically independent molecules. In these two molecules, the dihedral angles between the five-membered rings are 56.4&nbsp;(3) and 56.3&nbsp;(3)&deg;. The six-membered rings adopt chair conformations. Intermolecular C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" /><img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif" /> interactions link the molecules and may be effective in the stabilization of the crystal structure.</p></div>
 34<!-- endabstractdiv -->
 35
 36
 37
 38
 39
 40<div class="contentslist">
 41<ul>
 42<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
 43<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
 44<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
 45<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
 46<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
 47<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
 48<li><a title="(I)" href="#chemicalname1">3,9-Di-2-furyl-2,4,8,10-tetraoxaspiro[5.5]undecane </a><ul>
 49<li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
 50<li><a title="Data collection" href="#datacollection1">Data collection</a></li>
 51<li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
 52<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 53<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
 54<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 55<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 56<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 57<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 58</ul></li>
 59<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 60</ul>
 61</div>
 62<!-- endcontentslistdiv -->
 63
 64<div class="comment">
 65<a name="comment"></a>
 66<div class="heading2">
 67Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 68</div>
 69<!-- endheading2div --><p>The di-acetals of pentaerythritol are a series of useful organic compounds.
 70They have been used as important intermediates in the synthesis of pesticides
 71(Jermy &amp; Pandurangan, 2005). we sythesis the title compound (I) and
 72report its
 73crystal structure here.</p><p>In the crystal structure of (I), the asymmetric unit contains two
 74crystallographically independent molecules (Fig. 1). The dihedral angle formed
 75by the ring (O1A/C1A&#8211;C4A) and the ring (O6A/C12A&#8211;C15A) is 56.4&#160;(3)&#176; and
 7656.3&#160;(3)&#176; for the ring (O1CA/C1C&#8211;C4C) and the ring (O6C/C12C&#8211;C15C). The
 77six-membered rings of the two independent molecules of (I),
 78(O2A/O3A/C5A&#8211;C8A), (O2C/O3C/C5C&#8211;C8C), (O4A/O5A/C8A&#8211;C11A) and
 79(O4C/O5C/C8C&#8211;C11C) have chair conformations [the puckering parameters: Q<sub>T</sub> =
 800.564&#160;(5) &#197;, <span style="font-family:Times">&#966;</span> = 170&#160;(15)&#176;, <span style="font-family:Times">&#952;</span> = 0.0&#160;(5)&#176;; Q<sub>T</sub> = 0.563&#160;(5) &#197;, <span style="font-family:Times">&#966;</span> =
 81244&#160;(10)&#176;, <span style="font-family:Times">&#952;</span> = 176.7&#160;(5)&#176;; Q<sub>T</sub> = 0.574&#160;(5) &#197;, <span style="font-family:Times">&#966;</span> = 292&#160;(9)&#176;, <span style="font-family:Times">&#952;</span> = 2.3&#160;(5)&#176;
 82and Q<sub>T</sub> = 0.573&#160;(5) &#197;, <span style="font-family:Times">&#966;</span> = 309&#160;(22)&#176;, <span style="font-family:Times">&#952;</span> = 178.1&#160;(5)&#176;, respectively (Cremer
 83&amp; Pople, 1975)].</p><p>Intermolecular C&#183;&#183;&#183;H&#183;&#183;&#183;<span style="font-family:Times">&#960;</span> link the molecules and may be effective in the
 84stabilization of the crystal structure (Table 1).</p>
 85</div>
 86<!-- endcommentdiv -->
 87
 88
 89<div class="relatedliterature">
 90<a name="relatedliterature"></a>
 91<div class="heading2">
 92Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 93</div>
 94<!-- endheading2div --><p>For background on di-acetals of pentaerythritol, see: Jermy &amp; Pandurangan
 95(2005). For puckering parameters, see: Cremer &amp; Pople (1975).
 96<b>Please check
 97changes</b></p>
 98</div>
 99<!-- endrelatedliteraturediv -->
100
101
102<div class="experimental">
103<a name="experimental"></a>
104<div class="heading2">
105Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
106</div>
107<!-- endheading2div --><p>The title compound (I) was prepared by the process as following: ethyl
108isonicotinate 1.51 g (0.01 mol) and hydrazine hydrate 0.32 g (0.01 mol) with
109ethanol at 377 K for 3 h, afford ivory-white compound A 1.32 g (yield 96%),
110then add 0.06 ml carbon disulfide and KOH 0.56 g(0.01 mol) with ethanol,
111stirred at room temperature for 5 h, afford yellow compound B 2.0 g (yield
11285.6%). At last, add 0.32 g hydrazine hydrate to the compound B with water at
113377 K for 12 h. Single crystals suitable for X-ray measurements were obtained
114by recrystallization from DMF-HCl(3:1) at 334 K.</p>
115</div>
116<!-- endexperimentaldiv -->
117
118
119<div class="refinement">
120<a name="refinement"></a>
121<div class="heading2">
122Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
123</div>
124<!-- endheading2div --><p>H atoms were positioned geometrically and allowed to ride on their parent
125atoms, with C&#8212;H = 0.93&#8211;0.97 &#197;, and with <i>U</i><sub>iso</sub>(H) =
1261.2<i>U</i><sub>eq</sub> of the parent atoms. In the absence of significant anomalous
127scattering effects, Friedel pairs have been merged.</p>
128</div>
129<!-- endrefinementdiv -->
130
131
132<div class="computingdetails">
133<a name="computingdetails"></a>
134<div class="heading2">
135Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
136</div>
137<!-- 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>
138</div>
139<!-- endcomputingdetailsdiv -->
140
141
142<div class="schemes">
143<a href="./at2637scheme1.gif"></a>
144</div>
145<!-- endschemesdiv -->
146
147<div class="figures">
148
149<div class="tablewrap">
150<a name="figures"></a>
151<div class="heading2">
152Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
153</div>
154<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
155<colgroup span="2">
156<col width="110"></col>
157<col></col>
158</colgroup>
159<tr><td class="nodecs" align="center" width="110">
160<a href="./at2637fig1.html"><img width="100" src="./at2637fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
161</td><td class="nodecs" valign="middle" >
162<font size="2">Fig. 1.  The molecular structure of (I) with the atom-labeling scheme. Displacement
163ellipsoids are drawn at the 30% probability level.</font>
164</td></tr>
165</table>
166</div>
167
168</div>
169<!-- endfiguresdiv -->
170
171<div class="datablock1">
172
173
174<div class="heading2">
175<a name="chemicalname1"></a>3,9-Di-2-furyl-2,4,8,10-tetraoxaspiro[5.5]undecane <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
176</div>
177<!-- endheading2div -->
178
179
180<div class="tablewrapcrystaldatalong">
181<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">
182<colgroup span="2">
183<col width="50%"></col>
184<col width="50%"></col>
185</colgroup>
186<tr><td width="50%" class="tabledata" >C<sub>15</sub>H<sub>16</sub>O<sub>6</sub></td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 1232</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 292.28</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.384 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>c</i><i>a</i>2<sub>1</sub></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation, <span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  P 2c -2ac</td><td width="50%" class="tabledata" >Cell parameters from 2523 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 11.756 (3) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 1.9&#8211;28.8&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 5.5832 (13) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.11 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 42.728 (9) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 273 K</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 2804.5 (11)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >Bar, colourless</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 8</td><td width="50%" class="tabledata" >0.20 &#215; 0.15 &#215; 0.13 mm</td></tr></table><!-- endtabledatatable -->
187</div>
188<!-- endtablewrapcrystaldatalongdiv -->
189
190<div class="tablewrapdatacollectionlong">
191<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">
192<colgroup span="2">
193<col width="50%"></col>
194<col width="50%"></col>
195</colgroup>
196<tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >1793 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.069</td></tr><tr><td width="50%" class="tabledata" >Monochromator: graphite</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 28.8&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 273 K</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" ><span style="font-family:Times">&#966;</span> and <span style="font-family:Times">&#969;</span> scans</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>15&#8594;15</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: none</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>7&#8594;6</td></tr><tr><td width="50%" class="tabledata" >13819 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>28&#8594;57</td></tr><tr><td width="50%" class="tabledata" >3554 independent reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
197</div>
198<!-- endtablewrapdatacollectionlongdiv -->
199
200<div class="tablewraprefinementdatalong">
201<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">
202<colgroup span="2">
203<col width="50%"></col>
204<col width="50%"></col>
205</colgroup>
206<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>)] = 0.050</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>) = 0.125</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>) + (0.043<i>P</i>)<sup>2</sup>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.02</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> = 0.001</td></tr><tr><td width="50%" class="tabledata" >3554 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.17 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >380 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>0.17 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >1 restraint</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: 0.0043 (7)</td></tr></table><!-- endtabledatatable -->
207</div>
208<!-- endtablewraprefinementdatalongdiv -->
209
210<div class="tablewrapcrystaldatashort">
211<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">
212<colgroup span="2">
213<col width="50%"></col>
214<col width="50%"></col>
215</colgroup>
216<tr><td width="50%" class="tabledata" >C<sub>15</sub>H<sub>16</sub>O<sub>6</sub></td><td width="50%" class="tabledata" ><i>V</i> = 2804.5 (11)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 292.28</td><td width="50%" class="tabledata" ><i>Z</i> = 8</td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>c</i><i>a</i>2<sub>1</sub></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> = 11.756 (3) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.11 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 5.5832 (13) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 273 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 42.728 (9) &#197;</td><td width="50%" class="tabledata" >0.20 &#215; 0.15 &#215; 0.13 mm</td></tr></table><!-- endtabledatatable -->
217</div>
218<!-- endtablewrapcrystaldatashortdiv -->
219
220<div class="tablewrapdatacollectionshort">
221<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">
222<colgroup span="2">
223<col width="50%"></col>
224<col width="50%"></col>
225</colgroup>
226<tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >3554 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: none</td><td width="50%" class="tabledata" >1793 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >13819 measured reflections</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.069</td></tr></table><!-- endtabledatatable -->
227</div>
228<!-- endtablewrapdatacollectionshortdiv -->
229
230<div class="tablewraprefinementdatashort">
231<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">
232<colgroup span="2">
233<col width="50%"></col>
234<col width="50%"></col>
235</colgroup>
236<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>)] = 0.050</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>) = 0.125</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.17 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.02</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.17 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >3554 reflections</td><td width="50%" class="tabledata" >Absolute structure:  ?</td></tr><tr><td width="50%" class="tabledata" >380 parameters</td><td width="50%" class="tabledata" >Flack parameter: ?</td></tr><tr><td width="50%" class="tabledata" >1 restraint</td><td width="50%" class="tabledata" >Rogers parameter: ?</td></tr></table><!-- endtabledatatable -->
237</div>
238<!-- endtablewraprefinementdatashortdiv -->
239<div class="specialdetails">
240
241<div class="tablewrap">
242<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
243<table style="table-layout:fixed" width="100%" class="tabledata">
244<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)
245are estimated using the full covariance matrix. The cell e.s.d.'s are taken
246into account individually in the estimation of e.s.d.'s in distances, angles
247and torsion angles; correlations between e.s.d.'s in cell parameters are only
248used when they are defined by crystal symmetry. An approximate (isotropic)
249treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
250planes.</p></td></tr>
251<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
252<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
253<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
254negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
255<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>.
256and is not relevant to the choice of reflections for refinement.
257<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
258as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
259even larger.</p></td></tr></table>
260</div>
261
262</div>
263<!-- endspecialdetailsdiv -->
264
265<div class="tablewrapcoords">
266<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" >O1A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9377 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0310 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.19447 (12)</td><td class="tabledata" >0.0640 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7186 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2654 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.14554 (7)</td><td class="tabledata" >0.0511 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8254 (3)</td><td class="tabledata" >0.0757 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.13372 (8)</td><td class="tabledata" >0.0497 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4986 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0918 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.06685 (8)</td><td class="tabledata" >0.0501 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O5A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6606 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3243 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.06050 (7)</td><td class="tabledata" >0.0485 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O6A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5577 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5078 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00488 (13)</td><td class="tabledata" >0.0686 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0251 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1649 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.20675 (12)</td><td class="tabledata" >0.0699 (17)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0780</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1086</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2212</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0235 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3856 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.19522 (15)</td><td class="tabledata" >0.0729 (17)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0737</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5093</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1999</td><td class="tabledata" >0.087*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9290 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3953 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.17413 (12)</td><td class="tabledata" >0.0610 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9060</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5269</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1624</td><td class="tabledata" >0.073*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8807 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1810 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.17450 (11)</td><td class="tabledata" >0.0493 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7824 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0747 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.15763 (12)</td><td class="tabledata" >0.0488 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7358</td><td class="tabledata" >0.0191</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1722</td><td class="tabledata" >0.059*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6229 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1810 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.12730 (11)</td><td class="tabledata" >0.0498 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5708</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0946</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1408</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5825</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3170</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1186</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7335 (4)</td><td class="tabledata" >0.1789 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.11575 (12)</td><td class="tabledata" >0.0529 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7644</td><td class="tabledata" >0.2807</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0994</td><td class="tabledata" >0.063*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6864</td><td class="tabledata" >0.2770</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1293</td><td class="tabledata" >0.063*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6613 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0183 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.10104 (15)</td><td class="tabledata" >0.0406 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5593 (4)</td><td class="tabledata" >0.0911 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.08414 (13)</td><td class="tabledata" >0.0564 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5086</td><td class="tabledata" >0.1644</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0993</td><td class="tabledata" >0.068*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5852</td><td class="tabledata" >0.2148</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0699</td><td class="tabledata" >0.068*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7312 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1575 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.07684 (11)</td><td class="tabledata" >0.0479 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7649</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0464</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0620</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7923</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2426</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0873</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5709 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2040 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.04513 (11)</td><td class="tabledata" >0.0466 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6017</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0853</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0305</td><td class="tabledata" >0.056*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5016 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3830 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.02793 (10)</td><td class="tabledata" >0.0429 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3940 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4551 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.02931 (16)</td><td class="tabledata" >0.0567 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3380</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3968</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0427</td><td class="tabledata" >0.068*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3807 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6389 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00639 (13)</td><td class="tabledata" >0.0592 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3146</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7240</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0020</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4803 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6641 (10)</td><td class="tabledata" >0.00723 (13)</td><td class="tabledata" >0.0683 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4958</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7740</td><td class="tabledata" >0.0230</td><td class="tabledata" >0.082*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8218 (3)</td><td class="tabledata" >0.0078 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.44998 (13)</td><td class="tabledata" >0.0703 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7613 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4102 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.38836 (8)</td><td class="tabledata" >0.0505 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9241 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1758 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.39479 (7)</td><td class="tabledata" >0.0472 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9819 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2334 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.31003 (7)</td><td class="tabledata" >0.0522 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O5C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0889 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5735 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.32170 (8)</td><td class="tabledata" >0.0488 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O6C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.1999 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4592 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.25972 (11)</td><td class="tabledata" >0.0637 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7431 (5)</td><td class="tabledata" >0.1642 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.46269 (13)</td><td class="tabledata" >0.0670 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7580</td><td class="tabledata" >0.2719</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4788</td><td class="tabledata" >0.080*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6432 (4)</td><td class="tabledata" >0.1384 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.44859 (13)</td><td class="tabledata" >0.0594 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5771</td><td class="tabledata" >0.2238</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4529</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6563 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0432 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.42592 (15)</td><td class="tabledata" >0.0525 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6004</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1010</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4125</td><td class="tabledata" >0.063*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7649 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1166 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.42743 (11)</td><td class="tabledata" >0.0467 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8333 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2969 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.40988 (12)</td><td class="tabledata" >0.0486 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8641</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4157</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4245</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8220 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5912 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.37114 (13)</td><td class="tabledata" >0.0545 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7716</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6637</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3559</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8473</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7156</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3854</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9949 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3431 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.37802 (11)</td><td class="tabledata" >0.0492 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0294</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4539</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3927</td><td class="tabledata" >0.059*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0553</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2570</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3674</td><td class="tabledata" >0.059*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9258 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4814 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.35426 (16)</td><td class="tabledata" >0.0446 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8853 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3187 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.32749 (11)</td><td class="tabledata" >0.0486 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8349</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4075</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3138</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.8434</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1839</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3360</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9987 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.6797 (8)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.33978 (13)</td><td class="tabledata" >0.0540 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0306</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7793</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3562</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10D</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9520</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7800</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3264</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0466 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4235 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.29762 (12)</td><td class="tabledata" >0.0445 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0004</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5173</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2830</td><td class="tabledata" >0.053*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.1446 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3143 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.28089 (11)</td><td class="tabledata" >0.0502 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.1951 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0968 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.28203 (12)</td><td class="tabledata" >0.0587 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.1740</td><td class="tabledata" >0.0319</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2946</td><td class="tabledata" >0.070*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.2866 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1037 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.26034 (13)</td><td class="tabledata" >0.0701 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.3370</td><td class="tabledata" >0.0201</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2559</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15C</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>1.2864 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3213 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.247…

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