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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="./at2626.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2626sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2626sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2626Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2626sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2626checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/citedin?at2626" ><img src="../../../../../graphics/citedinborder.gif" alt="cited in" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=hydroxybenzylidene%20or%20dimethylpropane%20or%20diamine&amp;from=at2626" ><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><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o1895-o1896&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S160053680802816X">doi:10.1107/S160053680802816X</a></font> ]</p></div>
 28<h3><span class="it"><i>N</i></span>,<span class="it"><i>N</i></span>'-Bis(5-bromo-2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Fun,%20H.-K.">H.-K.  Fun</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kia,%20R.">R.  Kia</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kargar,%20H.">H.  Kargar</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 crystal structure of the title Schiff base compound, C<span class="inf"><sub>19</sub></span>H<span class="inf"><sub>20</sub></span>Br<span class="inf"><sub>2</sub></span>N<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>2</sub></span>, contains two crystallographically independent molecules (<span class="it"><i>A</i></span> and <span class="it"><i>B</i></span>) in the asymmetric unit, with similar conformations. Intramolecular O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />N (&times; 4) and C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />N (&times; 5) hydrogen bonds form six- and five-membered rings, producing <span class="it"><i>S</i></span>(6) and <span class="it"><i>S</i></span>(5) ring motifs, respectively. One of the N atoms in molecule <span class="it"><i>A</i></span> acts as a trifurcated acceptor, the rest of the N atoms being bifurcated acceptors. The dihedral angles between the benzene rings in molecules <span class="it"><i>A</i></span> and <span class="it"><i>B</i></span> are 47.83&nbsp;(17) and 61.11&nbsp;(17)&deg;, respectively. The molecular conformation is stabilized by intramolecular O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />N and C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />N hydrogen bonds. The short distances between the centroids of the benzene rings [3.7799&nbsp;(19)-3.890&nbsp;(2)&nbsp;&Aring;] indicate the existence of <img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif" />-<img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif" /> interactions. In addition, the crystal structure is further stabilized by an intermolecular C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O hydrogen bond, C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" /><img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif" /> interactions, and short intermolecular Br<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />Br and Br<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O contacts [3.4786&nbsp;(5) and 3.149&nbsp;(3)&nbsp;&Aring;, 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>N</i>,<i>N</i>'-Bis(5-bromo-2-hydroxybenzylidene)-2,2-dimethylpropane-
 491,3-diamine </a><ul>
 50<li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
 51<li><a title="Data collection" href="#datacollection1">Data collection</a></li>
 52<li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
 53<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 54<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
 55<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 56<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 57<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 58<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 59</ul></li>
 60<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 61<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 62</ul>
 63</div>
 64<!-- endcontentslistdiv -->
 65
 66<div class="comment">
 67<a name="comment"></a>
 68<div class="heading2">
 69Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 70</div>
 71<!-- endheading2div --><p>The condensation of primary amines with carbonyl compounds yields Schiff base
 72(Casellato &amp; Vigato, 1977) that are still now regarded as one of the
 73most
 74potential group of chelators for facile preparations of metallo-organic hybrid
 75materials. In the past two decades, the synthesis, structure and properties of
 76Schiff base complexes have stimulated much interest for their noteworthy
 77contributions in single molecule-based magnetism, materials science, catalysis
 78of many reactions like carbonylation, hydroformylation, reduction, oxidation,
 79epoxidation and hydrolysis, <i>etc.</i> (Pal <i>et al.</i>, 2005;
 80Reglinski
 81<i>et al.</i>, 2004; Hou <i>et al.</i>, 2001; Ren <i>et
 82al.</i>, 2002). Only a
 83relatively small number of free Schiff base ligands have been characterized
 84by X-ray crystallography (Calligaris &amp; Randaccio, 1987). As an
 85extension of
 86our work (Fun, Kargar &amp; Kia, 2008; Fun, Kia &amp; Kargar, 2008;
 87Fun, Mirkhani
 88<i>et al.</i>, 2008<i>a</i>,<i>b</i>) on the structural
 89characterization of
 90Schiff base compounds, the title compound (I), is reported here.</p><p>The crystal structure of the title compound (I) (Fig. I), contains two
 91crystallographically independent molecules (A and B) in the asymmetric unit,
 92with similar conformations. The bond lengths and angles are within normal
 93ranges (Allen <i>et al.</i>, 1987). Intramolecular O&#8212;H&#183;&#183;&#183;N (<i>x</i>
 944) and
 95C&#8212;H&#183;&#183;&#183;N (<i>x</i> 5) hydrogen bonds form six- and five-membered rings,
 96producing <i>S</i>(6) and <i>S</i>(5) ring motifs, respectively (Bernstein
 97<i>et al.</i> 1995) (Table 1). One of the nitrogen atoms in the
 98molecule A
 99acts as a trifurcated acceptor, but the rest of the nitrogen atoms are
100bifurcated acceptors. The dihedral angles between the benzene rings in
101molecule A and B is 47.83&#160;(17)&#176; and 61.11&#160;(17)&#176;. The molecular conformation is
102stabilized by intramolecular O&#8212;H&#183;&#183;&#183;N and C&#8212;H&#183;&#183;&#183;N hydrogen bonds. The short
103distances between the centroids of the benzene rings [<i>Cg</i>2&#8211;<i>Cg</i>2 =
1043.7799&#160;(19) &#197; and <i>Cg</i>3&#8211;<i>Cg</i>3 = 3.890&#160;(2) &#197;] indicate the
105existence of <span style="font-family:Times">&#960;</span>&#8211;<span style="font-family:Times">&#960;</span> interactions. The Cg2 and Cg3 are the centroids of the
106C12A&#8211;C17A and C12B&#8211;C17B benzene rings. The interesting features of the
107crystal structure are short intermolecular Br&#183;&#183;&#183;Br [symmetry code: 1/2 +
108<i>x</i>, -1/2 - <i>y</i> + 1/2 + <i>z</i>] and Br&#183;&#183;&#183;O [symmetry code:
109-<i>x</i>, 1 + <i>y</i>, 1/2 - <i>z</i>] interactions, with distances of
1103.4786&#160;(5) and 3.149&#160;(3) &#197;, respectively, which are significantly shorter than
111the sum of the van der Waals radii of the relevent atoms.</p><p>In addition, the crystal structure is further stabilized by intermolecular
112C&#8212;H&#183;&#183;&#183;O hydrogen bond and C&#8212;H&#183;&#183;&#183;<span style="font-family:Times">&#960;</span> interactions.</p>
113</div>
114<!-- endcommentdiv -->
115
116
117<div class="relatedliterature">
118<a name="relatedliterature"></a>
119<div class="heading2">
120Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
121</div>
122<!-- endheading2div --><p>For bond-length data, see: Allen <i>et al.</i> (1987). For hydrogen-bond
123motifs, see: Bernstein <i>et al.</i> (1995). For information on Schiff
124base
125ligands and complexes and their applications, see, for example: Fun, Kargar &amp;
126Kia (2008); Fun, Kia &amp; Kargar (2008); Fun, Mirkhani <i>et
127al.</i>
128(2008<i>a</i>,<i>b</i>); Calligaris &amp; Randaccio (1987);
129Casellato &amp; Vigato
130(1977); Pal <i>et al.</i> (2005); Reglinski <i>et al.</i>
1312004; Hou <i>et
132al.</i> (2001); Ren <i>et al.</i> (2002).</p>
133</div>
134<!-- endrelatedliteraturediv -->
135
136
137<div class="experimental">
138<a name="experimental"></a>
139<div class="heading2">
140Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
141</div>
142<!-- endheading2div --><p>The synthetic method has been described earlier (Reglinski <i>et al.</i>,
1432004). Single crystals suitable for X-ray diffraction were obtained by
144evaporation of an ethanol solution at room temperature.</p>
145</div>
146<!-- endexperimentaldiv -->
147
148
149<div class="refinement">
150<a name="refinement"></a>
151<div class="heading2">
152Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
153</div>
154<!-- endheading2div --><p>H atoms bound to the O1A, O2A, and O2B were located in a difference Fourier map
155and refined freely. H atom bound to O1B was located from a difference Fourier
156map and constrained to refine with the parent atom after distance restraint of
1570.84&#160;(1) &#197;. The rest of the H atoms were positioned geometrically (C&#8212;H =
1580.95&#8211;0.99 &#197;) and refined using a riding model.</p>
159</div>
160<!-- endrefinementdiv -->
161
162
163<div class="computingdetails">
164<a name="computingdetails"></a>
165<div class="heading2">
166Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
167</div>
168<!-- endheading2div --><p>Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2 (Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003).</p>
169</div>
170<!-- endcomputingdetailsdiv -->
171
172
173<div class="schemes">
174<a href="./at2626scheme1.gif"></a>
175</div>
176<!-- endschemesdiv -->
177
178<div class="figures">
179
180<div class="tablewrap">
181<a name="figures"></a>
182<div class="heading2">
183Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
184</div>
185<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
186<colgroup span="2">
187<col width="110"></col>
188<col></col>
189</colgroup>
190<tr><td class="nodecs" align="center" width="110">
191<a href="./at2626fig1.html"><img width="100" src="./at2626fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
192</td><td class="nodecs" valign="middle" >
193<font size="2">Fig. 1.   The molecular structure of (I), with atom labels and 50% probability
194ellipsoids for non-H atoms. Intramolecular interactions are shown as dashed
195lines.</font>
196</td></tr>
197<tr><td class="nodecs" align="center" width="110">
198<a href="./at2626fig2.html"><img width="100" src="./at2626fig2thm.gif" alt="[Figure 2]" align="middle"/></a>
199</td><td class="nodecs" valign="middle" >
200<font size="2">Fig. 2.   The crystal packing of (I), showing stacking of molecules down the
201<i>b</i>-axis. Intramolecular and intermolecular interactions are shown as
202dashed lines.</font>
203</td></tr>
204</table>
205</div>
206
207</div>
208<!-- endfiguresdiv -->
209
210<div class="datablock1">
211
212
213<div class="heading2">
214<a name="chemicalname1"></a><i>N</i>,<i>N</i>'-Bis(5-bromo-2-hydroxybenzylidene)-2,2-dimethylpropane-
2151,3-diamine <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
216</div>
217<!-- endheading2div -->
218
219
220<div class="tablewrapcrystaldatalong">
221<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">
222<colgroup span="2">
223<col width="50%"></col>
224<col width="50%"></col>
225</colgroup>
226<tr><td width="50%" class="tabledata" >C<sub>19</sub>H<sub>20</sub>Br<sub>2</sub>N<sub>2</sub>O<sub>2</sub></td><td width="50%" class="tabledata" ><i>F</i>(000) = 3744</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 468.19</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.644 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>C</i>2/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation, <span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  -C 2yc</td><td width="50%" class="tabledata" >Cell parameters from 5640 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 31.7684 (10) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 3.0&#8211;27.0&#176;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 6.2436 (2) &#197;</td><td width="50%" class="tabledata" >&#181; = 4.30 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 38.7287 (11) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 100 K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 99.870 (2)&#176;</td><td width="50%" class="tabledata" >Needle, yellow</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 7568.1 (4)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.52 &#215; 0.10 &#215; 0.06 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 16</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
227</div>
228<!-- endtablewrapcrystaldatalongdiv -->
229
230<div class="tablewrapdatacollectionlong">
231<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">
232<colgroup span="2">
233<col width="50%"></col>
234<col width="50%"></col>
235</colgroup>
236<tr><td width="50%" class="tabledata" >Bruker SMART APEXII CCD area-detector <br />diffractometer</td><td width="50%" class="tabledata" >11172 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >6920 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >graphite</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.080</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>max</sub> = 30.2&#176;, <span style="font-family:Times">&#952;</span><sub>min</sub> = 1.1&#176;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan <br />(SADABS; Bruker, 2005)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>36<span style="font-family:Times">&#8594;</span>44</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.213, <i>T</i><sub>max</sub> = 0.783</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>8<span style="font-family:Times">&#8594;</span>8</td></tr><tr><td width="50%" class="tabledata" >47391 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>54<span style="font-family:Times">&#8594;</span>54</td></tr></table><!-- endtabledatatable -->
237</div>
238<!-- endtablewrapdatacollectionlongdiv -->
239
240<div class="tablewraprefinementdatalong">
241<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">
242<colgroup span="2">
243<col width="50%"></col>
244<col width="50%"></col>
245</colgroup>
246<tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</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>)] = 0.043</td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.110</td><td width="50%" class="tabledata" >H atoms treated by a mixture of independent and constrained refinement</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.01</td><td width="50%" class="tabledata" >    <i>w</i>  =  1/[<span style="font-family:Times">&#963;</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0443<i>P</i>)<sup>2</sup> + 4.1476<i>P</i>]  <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" >11172 reflections</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" >463 parameters</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.57 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >0 restraints</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.46 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr></table><!-- endtabledatatable -->
247</div>
248<!-- endtablewraprefinementdatalongdiv -->
249
250<div class="tablewrapcrystaldatashort">
251<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">
252<colgroup span="2">
253<col width="50%"></col>
254<col width="50%"></col>
255</colgroup>
256<tr><td width="50%" class="tabledata" >C<sub>19</sub>H<sub>20</sub>Br<sub>2</sub>N<sub>2</sub>O<sub>2</sub></td><td width="50%" class="tabledata" ><i>V</i> = 7568.1 (4)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 468.19</td><td width="50%" class="tabledata" ><i>Z</i> = 16</td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>C</i>2/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 31.7684 (10) &#197;</td><td width="50%" class="tabledata" >&#181; = 4.30 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 6.2436 (2) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 100 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 38.7287 (11) &#197;</td><td width="50%" class="tabledata" >0.52 &#215; 0.10 &#215; 0.06 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 99.870 (2)&#176;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
257</div>
258<!-- endtablewrapcrystaldatashortdiv -->
259
260<div class="tablewrapdatacollectionshort">
261<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">
262<colgroup span="2">
263<col width="50%"></col>
264<col width="50%"></col>
265</colgroup>
266<tr><td width="50%" class="tabledata" >Bruker SMART APEXII CCD area-detector <br />diffractometer</td><td width="50%" class="tabledata" >11172 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan <br />(SADABS; Bruker, 2005)</td><td width="50%" class="tabledata" >6920 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.213, <i>T</i><sub>max</sub> = 0.783</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.080</td></tr><tr><td width="50%" class="tabledata" >47391 measured reflections</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 30.2&#176;</td></tr></table><!-- endtabledatatable -->
267</div>
268<!-- endtablewrapdatacollectionshortdiv -->
269
270<div class="tablewraprefinementdatashort">
271<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">
272<colgroup span="2">
273<col width="50%"></col>
274<col width="50%"></col>
275</colgroup>
276<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>)] = 0.043</td><td width="50%" class="tabledata" >H atoms treated by a mixture of independent and constrained refinement</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.110</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.57 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> = 1.01</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.46 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >11172 reflections</td><td width="50%" class="tabledata" >Absolute structure:  ?</td></tr><tr><td width="50%" class="tabledata" >463 parameters</td><td width="50%" class="tabledata" >Flack parameter: ?</td></tr><tr><td width="50%" class="tabledata" >0 restraints</td><td width="50%" class="tabledata" >Rogers parameter: ?</td></tr></table><!-- endtabledatatable -->
277</div>
278<!-- endtablewraprefinementdatashortdiv -->
279<div class="specialdetails">
280
281<div class="tablewrap">
282<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
283<table style="table-layout:fixed" width="100%" class="tabledata">
284<tr><td class="tabledata"><p><b>Experimental</b>. The low-temperature data was collected with the Oxford Cyrosystem Cobra
285low-temperature attachment.</p></td></tr>
286<tr><td class="tabledata"><p><b>Geometry</b>. All esds (except the esd in the dihedral angle between two l.s. planes) 
287 are estimated using the full covariance matrix.  The cell esds are taken 
288 into account individually in the estimation of esds in distances, angles 
289 and torsion angles; correlations between esds in cell parameters are only 
290 used when they are defined by crystal symmetry.  An approximate (isotropic) 
291 treatment of cell esds is used for estimating esds involving l.s. planes.</p></td></tr>
292<tr><td class="tabledata"><p><b>Refinement</b>. Refinement of F<sup>2</sup> against ALL reflections.  The weighted R-factor wR and 
293 goodness of fit S are based on F<sup>2</sup>, conventional R-factors R are based 
294 on F, with F set to zero for negative F<sup>2</sup>. The threshold expression of 
295 F<sup>2</sup> > 2sigma(F<sup>2</sup>) is used only for calculating R-factors(gt) etc. and is 
296 not relevant to the choice of reflections for refinement.  R-factors based 
297 on F<sup>2</sup> are statistically about twice as large as those based on F, and R- 
298 factors based on ALL data will be even larger.</p></td></tr></table>
299</div>
300
301</div>
302<!-- endspecialdetailsdiv -->
303
304<div class="tablewrapcoords">
305<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" >Br1A</td><td class="tabledata" >0.048763 (12)</td><td class="tabledata" >0.47249 (7)</td><td class="tabledata" >0.124135 (9)</td><td class="tabledata" >0.02437 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Br2A</td><td class="tabledata" >0.330044 (11)</td><td class="tabledata" >0.00679 (6)</td><td class="tabledata" >0.479516 (9)</td><td class="tabledata" >0.02179 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1A</td><td class="tabledata" >0.06595 (9)</td><td class="tabledata" >0.8408 (5)</td><td class="tabledata" >0.26946 (7)</td><td class="tabledata" >0.0269 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2A</td><td class="tabledata" >0.18364 (8)</td><td class="tabledata" >0.6081 (4)</td><td class="tabledata" >0.43058 (7)</td><td class="tabledata" >0.0214 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1A</td><td class="tabledata" >0.09915 (9)</td><td class="tabledata" >0.4834 (5)</td><td class="tabledata" >0.29342 (7)</td><td class="tabledata" >0.0207 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N2A</td><td class="tabledata" >0.14171 (9)</td><td class="tabledata" >0.2889 (5)</td><td class="tabledata" >0.39950 (7)</td><td class="tabledata" >0.0185 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1A</td><td class="tabledata" >0.06195 (11)</td><td class="tabledata" >0.7509 (6)</td><td class="tabledata" >0.23744 (9)</td><td class="tabledata" >0.0197 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2A</td><td class="tabledata" >0.04274 (11)</td><td class="tabledata" >0.8701 (6)</td><td class="tabledata" >0.20872 (10)</td><td class="tabledata" >0.0231 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2AA</td><td class="tabledata" >0.0321</td><td class="tabledata" >1.0093</td><td class="tabledata" >0.2121</td><td class="tabledata" >0.028*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3A</td><td class="tabledata" >0.03900 (11)</td><td class="tabledata" >0.7879 (6)</td><td class="tabledata" >0.17532 (9)</td><td class="tabledata" >0.0206 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3AA</td><td class="tabledata" >0.0261</td><td class="tabledata" >0.8709</td><td class="tabledata" >0.1558</td><td class="tabledata" >0.025*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4A</td><td class="tabledata" >0.05410 (11)</td><td class="tabledata" >0.5838 (6)</td><td class="tabledata" >0.17031 (9)</td><td class="tabledata" >0.0202 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5A</td><td class="tabledata" >0.07244 (11)</td><td class="tabledata" >0.4615 (6)</td><td class="tabledata" >0.19833 (9)</td><td class="tabledata" >0.0191 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5AA</td><td class="tabledata" >0.0825</td><td class="tabledata" >0.3215</td><td class="tabledata" >0.1946</td><td class="tabledata" >0.023*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6A</td><td class="tabledata" >0.07639 (11)</td><td class="tabledata" >0.5435 (6)</td><td class="tabledata" >0.23258 (9)</td><td class="tabledata" >0.0182 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7A</td><td class="tabledata" >0.09411 (11)</td><td class="tabledata" >0.4094 (6)</td><td class="tabledata" >0.26223 (9)</td><td class="tabledata" >0.0197 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7AA</td><td class="tabledata" >0.1020</td><td class="tabledata" >0.2657</td><td class="tabledata" >0.2584</td><td class="tabledata" >0.024*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8A</td><td class="tabledata" >0.11469 (11)</td><td class="tabledata" >0.3431 (6)</td><td class="tabledata" >0.32298 (9)</td><td class="tabledata" >0.0200 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8AA</td><td class="tabledata" >0.1426</td><td class="tabledata" >0.3959</td><td class="tabledata" >0.3353</td><td class="tabledata" >0.024*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8AB</td><td class="tabledata" >0.1189</td><td class="tabledata" >0.1969</td><td class="tabledata" >0.3143</td><td class="tabledata" >0.024*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9A</td><td class="tabledata" >0.08291 (11)</td><td class="tabledata" >0.3352 (6)</td><td class="tabledata" >0.34871 (9)</td><td class="tabledata" >0.0178 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10A</td><td class="tabledata" >0.10260 (11)</td><td class="tabledata" >0.1953 (6)</td><td class="tabledata" >0.37987 (9)</td><td class="tabledata" >0.0191 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" >0.0816</td><td class="tabledata" >0.1765</td><td class="tabledata" >0.3958</td><td class="tabledata" >0.023*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" >0.1091</td><td class="tabledata" >0.0520</td><td class="tabledata" >0.3712</td><td class="tabledata" >0.023*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11A</td><td class="tabledata" >0.17384 (11)</td><td class="tabledata" >0.1677 (6)</td><td class="tabledata" >0.40944 (8)</td><td class="tabledata" >0.0182 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" >0.1724</td><td class="tabledata" >0.0207</td><td class="tabledata" >0.4030</td><td class="tabledata" >0.022*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12A</td><td class="tabledata" >0.21289 (11)</td><td class="tabledata" >0.2529 (6)</td><td class="tabledata" >0.43068 (8)</td><td class="tabledata" >0.0168 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13A</td><td class="tabledata" >0.24770 (11)</td><td class="tabledata" >0.1167 (6)</td><td class="tabledata" >0.44173 (8)</td><td class="tabledata" >0.0174 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13A</td><td class="tabledata" >0.2467</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0279</td><td class="tabledata" >0.4340</td><td class="tabledata" >0.021*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14A</td><td class="tabledata" >0.28333 (10)</td><td class="tabledata" >0.1924 (6)</td><td class="tabledata" >0.46376 (9)</td><td class="tabledata" >0.0166 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15A</td><td class="tabledata" >0.28534 (11)</td><td class="tabledata" >0.4037 (6)</td><td class="tabledata" >0.47528 (8)</td><td class="tabledata" >0.0187 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15A</td><td class="tabledata" >0.3097</td><td class="tabledata" >0.4540</td><td class="tabledata" >0.4909</td><td class="tabledata" >0.022*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16A</td><td class="tabledata" >0.25179 (11)</td><td class="tabledata" >0.5388 (6)</td><td class="tabledata" >0.46392 (9)</td><td class="tabledata" >0.0191 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16A</td><td class="tabledata" >0.2534</td><td class="tabledata" >0.6836</td><td class="tabledata" >0.4715</td><td class="tabledata" >0.023*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17A</td><td class="tabledata" >0.21539 (11)</td><td class="tabledata" >0.4681 (6)</td><td class="tabledata" >0.44144 (9)</td><td class="tabledata" >0.0170 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C18A</td><td class="tabledata" >0.04145 (11)</td><td class="tabledata" >0.2283 (7)</td><td class="tabledata" >0.33119 (10)</td><td class="tabledata" >0.0235 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18A</td><td class="tabledata" >0.0211</td><td class="tabledata" >0.2254</td><td class="tabledata" >0.3476</td><td class="tabledata" >0.035*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18B</td><td class="tabledata" >0.0475</td><td class="tabledata" >0.0814</td><td class="tabledata" >0.3245</td><td class="tabledata" >0.035*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18C</td><td class="tabledata" >0.0291</td><td class="tabledata" >0.3094</td><td class="tabledata" >0.3102</td><td class="tabledata" >0.035*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C19A</td><td class="tabledata" >0.07370 (12)</td><td class="tabledata" >0.5588 (6)</td><td class="tabledata" >0.36131 (9)</td><td class="tabledata" >0.0222 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19A</td><td class="tabledata" >0.0532</td><td class="tabledata" >0.5491</td><td class="tabledata" >0.3775</td><td class="tabledata" >0.033*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19B</td><td class="tabledata" >0.0617</td><td class="tabledata" >0.6476</td><td class="tabledata" >0.3412</td><td class="tabledata" >0.033*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19C</td><td class="tabledata" >0.1003</td><td class="tabledata" >0.6235</td><td class="tabledata" >0.3734</td><td class="tabledata" >0.033*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Br1B</td><td class="tabledata" >0.203156 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21813 (7)</td><td class="tabledata" >0.339930 (10)</td><td class="tabledata" >0.03229 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Br2B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.107371 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.17661 (7)</td><td class="tabledata" >0.040046 (10)</td><td class="tabledata" >0.02582 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1B</td><td class="tabledata" >0.18949 (9)</td><td class="tabledata" >0.3706 (4)</td><td class="tabledata" >0.21548 (7)</td><td class="tabledata" >0.0311 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1OB</td><td class="tabledata" >0.1733</td><td class="tabledata" >0.3089</td><td class="tabledata" >0.1988</td><td class="tabledata" >0.047*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2B</td><td class="tabledata" >0.04871 (9)</td><td class="tabledata" >0.3734 (5)</td><td class="tabledata" >0.04206 (7)</td><td class="tabledata" >0.0234 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1B</td><td class="tabledata" >0.15040 (9)</td><td class="tabledata" >0.0685 (5)</td><td class="tabledata" >0.17729 (7)</td><td class="tabledata" >0.0210 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N2B</td><td class="tabledata" >0.09435 (9)</td><td class="tabledata" >0.0503 (5)</td><td class="tabledata" >0.06810 (7)</td><td class="tabledata" >0.0203 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1B</td><td class="tabledata" >0.19306 (11)</td><td class="tabledata" >0.2322 (6)</td><td class="tabledata" >0.24240 (10)</td><td class="tabledata" >0.0230 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2B</td><td class="tabledata" >0.21359 (12)</td><td class="tabledata" >0.2995 (7)</td><td class="tabledata" >0.27530 (10)</td><td class="tabledata" >0.0274 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2BA</td><td class="tabledata" >0.2255</td><td class="tabledata" >0.4392</td><td class="tabledata" >0.2781</td><td class="tabledata" >0.033*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3B</td><td class="tabledata" >0.21669 (12)</td><td class="tabledata" >0.1653 (7)</td><td class="tabledata" >0.30373 (10)</td><td class="tabledata" >0.0260 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3BA</td><td class="tabledata" >0.2306</td><td class="tabledata" >0.2126</td><td class="tabledata" >0.3261</td><td class="tabledata" >0.031*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4B</td><td class="tabledata" >0.19961 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0384 (7)</td><td class="tabledata" >0.29977 (9)</td><td class="tabledata" >0.0241 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5B</td><td class="tabledata" >0.17993 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1126 (6)</td><td class="tabledata" >0.26741 (9)</td><td class="tabledata" >0.0205 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5BA</td><td class="tabledata" >0.1687</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2539</td><td class="tabledata" >0.2650</td><td class="tabledata" >0.025*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6B</td><td class="tabledata" >0.17662 (11)</td><td class="tabledata" >0.0223 (6)</td><td class="tabledata" >0.23812 (9)</td><td class="tabledata" >0.0195 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7B</td><td class="tabledata" >0.15596 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0552 (6)</td><td class="tabledata" >0.20381 (9)</td><td class="tabledata" >0.0185 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7BA</td><td class="tabledata" >0.1466</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1997</td><td class="tabledata" >0.2012</td><td class="tabledata" >0.022*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8B</td><td class="tabledata" >0.13053 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0151 (6)</td><td class="tabledata" >0.14318 (9)</td><td class="tabledata" >0.0220 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8BA</td><td class="tabledata" >0.1022</td><td class="tabledata" >0.0522</td><td class="tabledata" >0.1360</td><td class="tabledata" >0.026*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8BB</td><td class="tabledata" >0.1263</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1716</td><td class="tabledata" >0.1449</td><td class="tabledata" >0.026*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9B</td><td class="tabledata" >0.15859 (11)</td><td class="tabledata" >0.0308 (6)</td><td class="tabledata" >0.11529 (9)</td><td class="tabledata" >0.0202 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10B</td><td class="tabledata" >0.13537 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0555 (7)</td><td class="tabledata" >0.08002 (9)</td><td class="tabledata" >0.0218 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10C</td><td class="tabledata" >0.1539</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0355</td><td class="tabledata" >0.0621</td><td class="tabledata" >0.026*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10D</td><td class="tabledata" >0.1305</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2111</td><td class="tabledata" >0.0822</td><td class="tabledata" >0.026*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11B</td><td class="tabledata" >0.06085 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0637 (6)</td><td class="tabledata" >0.06348 (9)</td><td class="tabledata" >0.0193 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11B</td><td class="tabledata" >0.0632</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2135</td><td class="tabledata" >0.0676</td><td class="tabledata" >0.023*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12B</td><td class="tabledata" >0.01870 (11)</td><td class="tabledata" >0.0298 (6)</td><td class="tabledata" >0.05198 (8)</td><td class="tabledata" >0.0175 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.01786 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0943 (6)</td><td class="tabledata" >0.05134 (9)</td><td class="tabledata" >0.0203 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0154</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2390</td><td class="tabledata" >0.0590</td><td class="tabledata" >0.024*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.05760 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0080 (6)</td><td class="tabledata" >0.03961 (9)</td><td class="tabledata" >0.0188 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.06189 (11)</td><td class="tabledata" >0.2017 (6)</td><td class="tabledata" >0.02785 (9)</td><td class="tabledata" >0.0213 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0894</td><td class="tabledata" >0.2590</td><td class="tabledata" >0.0193</td><td class="tabledata" >0.026*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.02609 (11)</td><td class="tabledata" >0.3268 (6)</td><td class="tabledata" >0.02854 (9)</td><td class="tabledata" >0.0212 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0290</td><td class="tabledata" >0.4705</td><td class="tabledata" >0.0204</td><td class="tabledata" >0.025*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17B</td><td class="tabledata" >0.01438 (11)</td><td class="tabledata" >0.2447 (6)</td><td class="tabledata" >0.04102 (9)</td><td class="tabledata" >0.0192 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C18B</td><td class="tabledata" >0.20099 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0906 (7)</td><td class="tabledata" >0.12457 (10)</td><td class="tabledata" >0.0249 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18D</td><td class="tabledata" >0.2190</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0598</td><td class="tabledata" >0.1070</td><td class="tabledata" >0.037*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18E</td><td class="tabledata" >0.1953</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2448</td><td class="tabledata" >0.1250</td><td class="tabledata" >0.037*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18F</td><td class="tabledata" >0.2158</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0447</td><td class="tabledata" >0.1477</td><td class="tabledata" >0.037*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C19B</td><td class="tabledata" >0.16738 (12)</td><td class="tabledata" >0.2702 (6)</td><td class="tabledata" >0.11289 (10)</td><td class="tabledata" >0.0239 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19D</td><td class="tabledata" >0.1402</td><td class="tabledata" >0.3474</td><td class="tabledata" >0.1069</td><td class="tabledata" >0.036*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19E</td><td class="tabledata" >0.1849</td><td class="tabledata" >0.2955</td><td class="tabledata" >0.0948</td><td class="tabledata" >0.036*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19F</td><td class="tabledata" >0.1827</td><td class="tabledata" >0.3215</td><td class="tabledata" >0.1355</td><td class="tabledata" >0.036*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2OA</td><td class="tabledata" >0.1637 (13)</td><td class="tabledata" >0.531 (7)</td><td class="tabledata" >0.4195 (10)</td><td class="tabledata" >0.027 (12)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1OA</td><td class="tabledata" >0.0731 (13)</td><td class="tabledata" >0.745 (8)</td><td class="tabledata" >0.2823 (11)</td><td class="tabledata" >0.031 (14)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2OB</td><td class="tabledata" >0.0676 (14)</td><td class="tabledata" >0.317 (8)</td><td class="tabledata" >0.0506 (12)</td><td class="tabledata" >0.043 (16)*</td><td class="tabledata" ></td></tr></table>
306</div>
307<!-- endtablewrapcoordsdiv -->
308<div class="tablewrapadps">
309<a name="atomicdisplacement1"></a> <span class="heading3">Atomic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span …

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