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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. 

  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. 

  29. <div class="abstract">
    30. 

  30. <a name="abstract"></a>
    31. 

  31. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    32. 

  32. </div>
    33. 

  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. 

  34. <!-- endabstractdiv -->
    35. 

  35. 

  36. 

  37. 

  38. 

  39. 

  40. <div class="contentslist">
    41. 

  41. <ul>
    42. 

  42. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    43. 

  43. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    44. 

  44. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    45. 

  45. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    46. 

  46. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    47. 

  47. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    48. 

  48. <li><a title="(I)" href="#chemicalname1"><i>N</i>,<i>N</i>'-Bis(5-bromo-2-hydroxybenzylidene)-2,2-dimethylpropane-
    49. 

  49. 1,3-diamine </a><ul>
    50. 

  50. <li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
    51. 

  51. <li><a title="Data collection" href="#datacollection1">Data collection</a></li>
    52. 

  52. <li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
    53. 

  53. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    54. 

  54. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
    55. 

  55. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    56. 

  56. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    57. 

  57. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    58. 

  58. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    59. 

  59. </ul></li>
    60. 

  60. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    61. 

  61. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    62. 

  62. </ul>
    63. 

  63. </div>
    64. 

  64. <!-- endcontentslistdiv -->
    65. 

  65. 

  66. <div class="comment">
    67. 

  67. <a name="comment"></a>
    68. 

  68. <div class="heading2">
    69. 

  69. Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    70. 

  70. </div>
    71. 

  71. <!-- endheading2div --><p>The condensation of primary amines with carbonyl compounds yields Schiff base
    72. 

  72. (Casellato &amp; Vigato, 1977) that are still now regarded as one of the
    73. 

  73. most
    74. 

  74. potential group of chelators for facile preparations of metallo-organic hybrid
    75. 

  75. materials. In the past two decades, the synthesis, structure and properties of
    76. 

  76. Schiff base complexes have stimulated much interest for their noteworthy
    77. 

  77. contributions in single molecule-based magnetism, materials science, catalysis
    78. 

  78. of many reactions like carbonylation, hydroformylation, reduction, oxidation,
    79. 

  79. epoxidation and hydrolysis, <i>etc.</i> (Pal <i>et al.</i>, 2005;
    80. 

  80. Reglinski
    81. 

  81. <i>et al.</i>, 2004; Hou <i>et al.</i>, 2001; Ren <i>et
    82. 

  82. al.</i>, 2002). Only a
    83. 

  83. relatively small number of free Schiff base ligands have been characterized
    84. 

  84. by X-ray crystallography (Calligaris &amp; Randaccio, 1987). As an
    85. 

  85. extension of
    86. 

  86. our work (Fun, Kargar &amp; Kia, 2008; Fun, Kia &amp; Kargar, 2008;
    87. 

  87. Fun, Mirkhani
    88. 

  88. <i>et al.</i>, 2008<i>a</i>,<i>b</i>) on the structural
    89. 

  89. characterization of
    90. 

  90. Schiff base compounds, the title compound (I), is reported here.</p><p>The crystal structure of the title compound (I) (Fig. I), contains two
    91. 

  91. crystallographically independent molecules (A and B) in the asymmetric unit,
    92. 

  92. with similar conformations. The bond lengths and angles are within normal
    93. 

  93. ranges (Allen <i>et al.</i>, 1987). Intramolecular O&#8212;H&#183;&#183;&#183;N (<i>x</i>
    94. 

  94. 4) and
    95. 

  95. C&#8212;H&#183;&#183;&#183;N (<i>x</i> 5) hydrogen bonds form six- and five-membered rings,
    96. 

  96. producing <i>S</i>(6) and <i>S</i>(5) ring motifs, respectively (Bernstein
    97. 

  97. <i>et al.</i> 1995) (Table 1). One of the nitrogen atoms in the
    98. 

  98. molecule A
    99. 

  99. acts as a trifurcated acceptor, but the rest of the nitrogen atoms are
    100. 

  100. bifurcated acceptors. The dihedral angles between the benzene rings in
    101. 

  101. molecule A and B is 47.83&#160;(17)&#176; and 61.11&#160;(17)&#176;. The molecular conformation is
    102. 

  102. stabilized by intramolecular O&#8212;H&#183;&#183;&#183;N and C&#8212;H&#183;&#183;&#183;N hydrogen bonds. The short
    103. 

  103. distances between the centroids of the benzene rings [<i>Cg</i>2&#8211;<i>Cg</i>2 =
    104. 

  104. 3.7799&#160;(19) &#197; and <i>Cg</i>3&#8211;<i>Cg</i>3 = 3.890&#160;(2) &#197;] indicate the
    105. 

  105. existence 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
    106. 

  106. C12A&#8211;C17A and C12B&#8211;C17B benzene rings. The interesting features of the
    107. 

  107. crystal structure are short intermolecular Br&#183;&#183;&#183;Br [symmetry code: 1/2 +
    108. 

  108. <i>x</i>, -1/2 - <i>y</i> + 1/2 + <i>z</i>] and Br&#183;&#183;&#183;O [symmetry code:
    109. 

  109. -<i>x</i>, 1 + <i>y</i>, 1/2 - <i>z</i>] interactions, with distances of
    110. 

  110. 3.4786&#160;(5) and 3.149&#160;(3) &#197;, respectively, which are significantly shorter than
    111. 

  111. the sum of the van der Waals radii of the relevent atoms.</p><p>In addition, the crystal structure is further stabilized by intermolecular
    112. 

  112. C&#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. 

  113. </div>
    114. 

  114. <!-- endcommentdiv -->
    115. 

  115. 

  116. 

  117. <div class="relatedliterature">
    118. 

  118. <a name="relatedliterature"></a>
    119. 

  119. <div class="heading2">
    120. 

  120. Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    121. 

  121. </div>
    122. 

  122. <!-- endheading2div --><p>For bond-length data, see: Allen <i>et al.</i> (1987). For hydrogen-bond
    123. 

  123. motifs, see: Bernstein <i>et al.</i> (1995). For information on Schiff
    124. 

  124. base
    125. 

  125. ligands and complexes and their applications, see, for example: Fun, Kargar &amp;
    126. 

  126. Kia (2008); Fun, Kia &amp; Kargar (2008); Fun, Mirkhani <i>et
    127. 

  127. al.</i>
    128. 

  128. (2008<i>a</i>,<i>b</i>); Calligaris &amp; Randaccio (1987);
    129. 

  129. Casellato &amp; Vigato
    130. 

  130. (1977); Pal <i>et al.</i> (2005); Reglinski <i>et al.</i>
    131. 

  131. 2004; Hou <i>et
    132. 

  132. al.</i> (2001); Ren <i>et al.</i> (2002).</p>
    133. 

  133. </div>
    134. 

  134. <!-- endrelatedliteraturediv -->
    135. 

  135. 

  136. 

  137. <div class="experimental">
    138. 

  138. <a name="experimental"></a>
    139. 

  139. <div class="heading2">
    140. 

  140. Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    141. 

  141. </div>
    142. 

  142. <!-- endheading2div --><p>The synthetic method has been described earlier (Reglinski <i>et al.</i>,
    143. 

  143. 2004). Single crystals suitable for X-ray diffraction were obtained by
    144. 

  144. evaporation of an ethanol solution at room temperature.</p>
    145. 

  145. </div>
    146. 

  146. <!-- endexperimentaldiv -->
    147. 

  147. 

  148. 

  149. <div class="refinement">
    150. 

  150. <a name="refinement"></a>
    151. 

  151. <div class="heading2">
    152. 

  152. Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    153. 

  153. </div>
    154. 

  154. <!-- endheading2div --><p>H atoms bound to the O1A, O2A, and O2B were located in a difference Fourier map
    155. 

  155. and refined freely. H atom bound to O1B was located from a difference Fourier
    156. 

  156. map and constrained to refine with the parent atom after distance restraint of
    157. 

  157. 0.84&#160;(1) &#197;. The rest of the H atoms were positioned geometrically (C&#8212;H =
    158. 

  158. 0.95&#8211;0.99 &#197;) and refined using a riding model.</p>
    159. 

  159. </div>
    160. 

  160. <!-- endrefinementdiv -->
    161. 

  161. 

  162. 

  163. <div class="computingdetails">
    164. 

  164. <a name="computingdetails"></a>
    165. 

  165. <div class="heading2">
    166. 

  166. Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    167. 

  167. </div>
    168. 

  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. 

  169. </div>
    170. 

  170. <!-- endcomputingdetailsdiv -->
    171. 

  171. 

  172. 

  173. <div class="schemes">
    174. 

  174. <a href="./at2626scheme1.gif"></a>
    175. 

  175. </div>
    176. 

  176. <!-- endschemesdiv -->
    177. 

  177. 

  178. <div class="figures">
    179. 

  179. 

  180. <div class="tablewrap">
    181. 

  181. <a name="figures"></a>
    182. 

  182. <div class="heading2">
    183. 

  183. Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    184. 

  184. </div>
    185. 

  185. <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
    186. 

  186. <colgroup span="2">
    187. 

  187. <col width="110"></col>
    188. 

  188. <col></col>
    189. 

  189. </colgroup>
    190. 

  190. <tr><td class="nodecs" align="center" width="110">
    191. 

  191. <a href="./at2626fig1.html"><img width="100" src="./at2626fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
    192. 

  192. </td><td class="nodecs" valign="middle" >
    193. 

  193. <font size="2">Fig. 1.   The molecular structure of (I), with atom labels and 50% probability
    194. 

  194. ellipsoids for non-H atoms. Intramolecular interactions are shown as dashed
    195. 

  195. lines.</font>
    196. 

  196. </td></tr>
    197. 

  197. <tr><td class="nodecs" align="center" width="110">
    198. 

  198. <a href="./at2626fig2.html"><img width="100" src="./at2626fig2thm.gif" alt="[Figure 2]" align="middle"/></a>
    199. 

  199. </td><td class="nodecs" valign="middle" >
    200. 

  200. <font size="2">Fig. 2.   The crystal packing of (I), showing stacking of molecules down the
    201. 

  201. <i>b</i>-axis. Intramolecular and intermolecular interactions are shown as
    202. 

  202. dashed lines.</font>
    203. 

  203. </td></tr>
    204. 

  204. </table>
    205. 

  205. </div>
    206. 

  206. 

  207. </div>
    208. 

  208. <!-- endfiguresdiv -->
    209. 

  209. 

  210. <div class="datablock1">
    211. 

  211. 

  212. 

  213. <div class="heading2">
    214. 

  214. <a name="chemicalname1"></a><i>N</i>,<i>N</i>'-Bis(5-bromo-2-hydroxybenzylidene)-2,2-dimethylpropane-
    215. 

  215. 1,3-diamine <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    216. 

  216. </div>
    217. 

  217. <!-- endheading2div -->
    218. 

  218. 

  219. 

  220. <div class="tablewrapcrystaldatalong">
    221. 

  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. 

  222. <colgroup span="2">
    223. 

  223. <col width="50%"></col>
    224. 

  224. <col width="50%"></col>
    225. 

  225. </colgroup>
    226. 

  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. 

  227. </div>
    228. 

  228. <!-- endtablewrapcrystaldatalongdiv -->
    229. 

  229. 

  230. <div class="tablewrapdatacollectionlong">
    231. 

  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. 

  232. <colgroup span="2">
    233. 

  233. <col width="50%"></col>
    234. 

  234. <col width="50%"></col>
    235. 

  235. </colgroup>
    236. 

  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. 

  237. </div>
    238. 

  238. <!-- endtablewrapdatacollectionlongdiv -->
    239. 

  239. 

  240. <div class="tablewraprefinementdatalong">
    241. 

  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. 

  242. <colgroup span="2">
    243. 

  243. <col width="50%"></col>
    244. 

  244. <col width="50%"></col>
    245. 

  245. </colgroup>
    246. 

  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. 

  247. </div>
    248. 

  248. <!-- endtablewraprefinementdatalongdiv -->
    249. 

  249. 

  250. <div class="tablewrapcrystaldatashort">
    251. 

  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. 

  252. <colgroup span="2">
    253. 

  253. <col width="50%"></col>
    254. 

  254. <col width="50%"></col>
    255. 

  255. </colgroup>
    256. 

  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. 

  257. </div>
    258. 

  258. <!-- endtablewrapcrystaldatashortdiv -->
    259. 

  259. 

  260. <div class="tablewrapdatacollectionshort">
    261. 

  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. 

  262. <colgroup span="2">
    263. 

  263. <col width="50%"></col>
    264. 

  264. <col width="50%"></col>
    265. 

  265. </colgroup>
    266. 

  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. 

  267. </div>
    268. 

  268. <!-- endtablewrapdatacollectionshortdiv -->
    269. 

  269. 

  270. <div class="tablewraprefinementdatashort">
    271. 

  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. 

  272. <colgroup span="2">
    273. 

  273. <col width="50%"></col>
    274. 

  274. <col width="50%"></col>
    275. 

  275. </colgroup>
    276. 

  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. 

  277. </div>
    278. 

  278. <!-- endtablewraprefinementdatashortdiv -->
    279. 

  279. <div class="specialdetails">
    280. 

  280. 

  281. <div class="tablewrap">
    282. 

  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. 

  283. <table style="table-layout:fixed" width="100%" class="tabledata">
    284. 

  284. <tr><td class="tabledata"><p><b>Experimental</b>. The low-temperature data was collected with the Oxford Cyrosystem Cobra
    285. 

  285. low-temperature attachment.</p></td></tr>
    286. 

  286. <tr><td class="tabledata"><p><b>Geometry</b>. All esds (except the esd in the dihedral angle between two l.s. planes) 
    287. 

  287.  are estimated using the full covariance matrix.  The cell esds are taken 
    288. 

  288.  into account individually in the estimation of esds in distances, angles 
    289. 

  289.  and torsion angles; correlations between esds in cell parameters are only 
    290. 

  290.  used when they are defined by crystal symmetry.  An approximate (isotropic) 
    291. 

  291.  treatment of cell esds is used for estimating esds involving l.s. planes.</p></td></tr>
    292. 

  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. 

  293.  goodness of fit S are based on F<sup>2</sup>, conventional R-factors R are based 
    294. 

  294.  on F, with F set to zero for negative F<sup>2</sup>. The threshold expression of 
    295. 

  295.  F<sup>2</sup> > 2sigma(F<sup>2</sup>) is used only for calculating R-factors(gt) etc. and is 
    296. 

  296.  not relevant to the choice of reflections for refinement.  R-factors based 
    297. 

  297.  on F<sup>2</sup> are statistically about twice as large as those based on F, and R- 
    298. 

  298.  factors based on ALL data will be even larger.</p></td></tr></table>
    299. 

  299. </div>
    300. 

  300. 

  301. </div>
    302. 

  302. <!-- endspecialdetailsdiv -->
    303. 

  303. 

  304. <div class="tablewrapcoords">
    305. 

  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. 

  306. </div>
    307. 

  307. <!-- endtablewrapcoordsdiv -->
    308. 

  308. <div class="tablewrapadps">
    309. 

  309. <a name="atomicdisplacement1"></a> <span class="heading3">Atomic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>U</i><sup>11</sup></td><td class="tabledata" ><i>U</i><sup>22</sup></td><td class="tabledata" ><i>U</i><sup>33</sup></td><td class="tabledata" ><i>U</i><sup>12</sup></td><td class="tabledata" ><i>U</i><sup>13</sup></td><td class="tabledata" ><i>U</i><sup>23</sup></td></tr><tr><td class="tabledata" >Br1A</td><td class="tabledata" >0.02596 (19)</td><td class="tabledata" >0.0293 (2)</td><td class="tabledata" >0.01827 (17)</td><td class="tabledata" >0.00233 (18)</td><td class="tabledata" >0.00511 (14)</td><td class="tabledata" >0.00038 (16)</td></tr><tr><td class="tabledata" >Br2A</td><td class="tabledata" >0.01765 (17)</td><td class="tabledata" >0.0224 (2)</td><td class="tabledata" >0.02391 (17)</td><td class="tabledata" >0.00251 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00050 (13)</td><td class="tabledata" >0.00215 (16)</td></tr><tr><td class="tabledata" >O1A</td><td class="tabledata" >0.0358 (16)</td><td class="tabledata" >0.0207 (16)</td><td class="tabledata" >0.0234 (14)</td><td class="tabledata" >0.0043 (14)</td><td class="tabledata" >0.0028 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (13)</td></tr><tr><td class="tabledata" >O2A</td><td class="tabledata" >0.0205 (13)</td><td class="tabledata" >0.0148 (14)</td><td class="tabledata" >0.0271 (13)</td><td class="tabledata" >0.0027 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0014 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0022 (12)</td></tr><tr><td class="tabledata" >N1A</td><td class="tabledata" >0.0187 (15)</td><td class="tabledata" >0.0206 (17)</td><td class="tabledata" >0.0223 (14)</td><td class="tabledata" >0.0010 (14)</td><td class="tabledata" >0.0022 (12)</td><td class="tabledata" >0.0022 (14)</td></tr><tr><td class="tabledata" >N2A</td><td class="tabledata" >0.0204 (15)</td><td class="tabledata" >0.0166 (17)</td><td class="tabledata" >0.0176 (14)</td><td class="tabledata" >0.0015 (14)</td><td class="tabledata" >0.0008 (12)</td><td class="tabledata" >0.0022 (13)</td></tr><tr><td class="tabledata" >C1A</td><td class="tabledata" >0.0174 (17)</td><td class="tabledata" >0.019 (2)</td><td class="tabledata" >0.0241 (18)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0018 (16)</td><td class="tabledata" >0.0064 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0020 (16)</td></tr><tr><td class="tabledata" >C2A</td><td class="tabledata" >0.0231 (19)</td><td class="tabledata" >0.017 (2)</td><td class="tabledata" >0.030 (2)</td><td class="tabledata" >0.0026 (17)</td><td class="tabledata" >0.0064 (16)</td><td class="tabledata" >0.0017 (17)</td></tr><tr><td class="tabledata" >C3A</td><td class="tabledata" >0.0163 (17)</td><td class="tabledata" >0.021 (2)</td><td class="tabledata" >0.0241 (18)</td><td class="tabledata" >0.0019 (16)</td><td class="tabledata" >0.0028 (14)</td><td class="tabledata" >0.0081 (16)</td></tr><tr><td class="tabledata" >C4A</td><td class="tabledata" >0.0179 (17)</td><td class="tabledata" >0.026 (2)</td><td class="tabledata" >0.0179 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0035 (17)</td><td class="tabledata" >0.0051 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0008 (16)</td></tr><tr><td class="tabledata" >C5A</td><td class="tabledata" >0.0158 (16)</td><td class="tabledata" >0.017 (2)</td><td class="tabledata" >0.0247 (18)</td><td class="tabledata" >0.0005 (15)</td><td class="tabledata" >0.0050 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0001 (16)</td></tr><tr><td class="tabledata" >C6A</td><td class="tabledata" >0.0155 (17)</td><td class="tabledata" >0.0166 (19)</td><td class="tabledata" >0.0224 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0002 (15)</td><td class="tabledata" >0.0033 (13)</td><td class="tabledata" >0.0023 (15)</td></tr><tr><td class="tabledata" >C7A</td><td class="tabledata" >0.0177 (18)</td><td class="tabledata" >0.019 (2)</td><td class="tabledata" >0.0235 (18)</td><td class="tabledata" >0.0010 (16)</td><td class="tabledata" >0.0055 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (16)</td></tr><tr><td class="tabledata" >C8A</td><td class="tabledata" >0.0171 (17)</td><td class="tabledata" >0.022 (2)</td><td class="tabledata" >0.0195 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0012 (16)</td><td class="tabledata" >0.0009 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0003 (16)</td></tr><tr><td class="tabledata" >C9A</td><td class="tabledata" >0.0184 (17)</td><td class="tabledata" >0.0150 (19)</td><td class="tabledata" >0.0192 (16)</td><td class="tabledata" >0.0017 (16)</td><td class="tabledata" >0.0008 (13)</td><td class="tabledata" >0.0016 (15)</td></tr><tr><td class="tabledata" >C10A</td><td class="tabledata" >0.0166 (17)</td><td class="tabledata" >0.018 (2)</td><td class="tabledata" >0.0226 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0039 (16)</td><td class="tabledata" >0.0030 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0010 (16)</td></tr><tr><td class="tabledata" >C11A</td><td class="tabledata" >0.0228 (18)</td><td class="tabledata" >0.0174 (19)</td><td class="tabledata" >0.0153 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0026 (16)</td><td class="tabledata" >0.0057 (14)</td><td class="tabledata" >0.0023 (15)</td></tr><tr><td class="tabledata" >C12A</td><td class="tabledata" >0.0161 (17)</td><td class="tabledata" >0.0189 (19)</td><td class="tabledata" >0.0156 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0010 (15)</td><td class="tabledata" >0.0038 (13)</td><td class="tabledata" >0.0017 (15)</td></tr><tr><td class="tabledata" >C13A</td><td class="tabledata" >0.0210 (18)</td><td class="tabledata" >0.0150 (18)</td><td class="tabledata" >0.0168 (16)</td><td class="tabledata" >0.0014 (16)</td><td class="tabledata" >0.0046 (13)</td><td class="tabledata" >0.0014 (15)</td></tr><tr><td class="tabledata" >C14A</td><td class="tabledata" >0.0156 (16)</td><td class="tabledata" >0.0180 (19)</td><td class="tabledata" >0.0165 (15)</td><td class="tabledata" >0.0023 (15)</td><td class="tabledata" >0.0035 (13)</td><td class="tabledata" >0.0048 (15)</td></tr><tr><td class="tabledata" >C15A</td><td class="tabledata" >0.0163 (17)</td><td class="tabledata" >0.024 (2)</td><td class="tabledata" >0.0154 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0002 (16)</td><td class="tabledata" >0.0011 (13)</td><td class="tabledata" >0.0013 (15)</td></tr><tr><td class="tabledata" >C16A</td><td class="tabledata" >0.0221 (18)</td><td class="tabledata" >0.0167 (19)</td><td class="tabledata" >0.0189 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0033 (16)</td><td class="tabledata" >0.0044 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (15)</td></tr><tr><td class="tabledata" >C17A</td><td class="tabledata" >0.0180 (17)</td><td class="tabledata" >0.0147 (19)</td><td class="tabledata" >0.0189 (16)</td><td class="tabledata" >0.0001 (15)</td><td class="tabledata" >0.0053 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0003 (15)</td></tr><tr><td class="tabledata" >C18A</td><td class="tabledata" >0.0173 (18)</td><td class="tabledata" >0.024 (2)</td><td class="tabledata" >0.0273 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0035 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0007 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0016 (17)</td></tr><tr><td class="tabledata" >C19A</td><td class="tabledata" >0.0231 (19)</td><td class="tabledata" >0.020 (2)</td><td class="tabledata" >0.0219 (17)</td><td class="tabledata" >0.0019 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0021 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0003 (16)</td></tr><tr><td class="tabledata" >Br1B</td><td class="tabledata" >0.0397 (2)</td><td class="tabledata" >0.0322 (3)</td><td class="tabledata" >0.02182 (19)</td><td class="tabledata" >0.0007 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00362 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00159 (18)</td></tr><tr><td class="tabledata" >Br2B</td><td class="tabledata" >0.01964 (18)</td><td class="tabledata" >0.0264 (2)</td><td class="tabledata" >0.0304 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00490 (17)</td><td class="tabledata" >0.00142 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00229 (17)</td></tr><tr><td class="tabledata" >O1B</td><td class="tabledata" >0.0361 (16)</td><td class="tabledata" >0.0214 (15)</td><td class="tabledata" >0.0344 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0074 (13)</td><td class="tabledata" >0.0022 (13)</td><td class="tabledata" >0.0013 (13)</td></tr><tr><td class="tabledata" >O2B</td><td class="tabledata" >0.0202 (14)</td><td class="tabledata" >0.0190 (16)</td><td class="tabledata" >0.0299 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0024 (13)</td><td class="tabledata" >0.0015 (12)</td><td class="tabledata" >0.0058 (12)</td></tr><tr><td class="tabledata" >N1B</td><td class="tabledata" >0.0205 (16)</td><td class="tabledata" >0.0222 (18)</td><td class="tabledata" >0.0203 (15)</td><td class="tabledata" >0.0028 (14)</td><td class="tabledata" >0.0035 (12)</td><td class="tabledata" >0.0007 (14)</td></tr><tr><td class="tabledata" >N2B</td><td class="tabledata" >0.0181 (15)</td><td class="tabledata" >0.0252 (18)</td><td class="tabledata" >0.0178 (14)</td><td class="tabledata" >0.0016 (14)</td><td class="tabledata" >0.0035 (11)</td><td class="tabledata" >0.0028 (13)</td></tr><tr><td class="tabledata" >C1B</td><td class="tabledata" >0.0184 (18)</td><td class="tabledata" >0.021 (2)</td><td class="tabledata" >0.0294 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0007 (17)</td><td class="tabledata" >0.0048 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0011 (17)</td></tr><tr><td class="tabledata" >C2B</td><td class="tabledata" >0.022 (2)</td><td class="tabledata" >0.020 (2)</td><td class="tabledata" >0.038 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0057 (18)</td><td class="tabledata" >0.0029 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0074 (19)</td></tr><tr><td class="tabledata" >C3B</td><td class="tabledata" >0.0218 (19)</td><td class="tabledata" >0.025 (2)</td><td class="tabledata" >0.029 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0002 (18)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0016 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0111 (18)</td></tr><tr><td class="tabledata" >C4B</td><td class="tabledata" >0.0221 (19)</td><td class="tabledata" >0.027 (2)</td><td class="tabledata" >0.0227 (17)</td><td class="tabledata" >0.0073 (17)</td><td class="tabledata" >0.0024 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0021 (17)</td></tr><tr><td class="tabledata" >C5B</td><td class="tabledata" >0.0186 (18)</td><td class="tabledata" >0.0170 (19)</td><td class="tabledata" >0.0257 (18)</td><td class="tabledata" >0.0010 (16)</td><td class="tabledata" >0.0036 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0027 (16)</td></tr><tr><td class="tabledata" >C6B</td><td class="tabledata" >0.0169 (17)</td><td class="tabledata" >0.019 (2)</td><td class="tabledata" >0.0221 (17)</td><td class="tabledata" >0.0030 (16)</td><td class="tabledata" >0.0030 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0014 (16)</td></tr><tr><td class="tabledata" >C7B</td><td class="tabledata" >0.0150 (17)</td><td class="tabledata" >0.0178 (19)</td><td class="tabledata" >0.0234 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0018 (15)</td><td class="tabledata" >0.0052 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0034 (16)</td></tr><tr><td class="tabledata" >C8B</td><td class="tabledata" >0.0181 (17)</td><td class="tabledata" >0.023 (2)</td><td class="tabledata" >0.0243 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0025 (17)</td><td class="tabledata" >0.0023 (14)</td><td class="tabledata" >0.0014 (17)</td></tr><tr><td class="tabledata" >C9B</td><td class="tabledata" >0.0155 (17)</td><td class="tabledata" >0.022 (2)</td><td class="tabledata" >0.0234 (17)</td><td class="tabledata" >0.0019 (16)</td><td class="tabledata" >0.0030 (14)</td><td class="tabledata" >0.0031 (16)</td></tr><tr><td class="tabledata" >C10B</td><td class="tabledata" >0.0210 (18)</td><td class="tabledata" >0.024 (2)</td><td class="tabledata" >0.0204 (17)</td><td class="tabledata" >0.0026 (17)</td><td class="tabledata" >0.0037 (14)</td><td class="tabledata" >0.0003 (16)</td></tr><tr><td class="tabledata" >C11B</td><td class="tabledata" >0.0200 (18)</td><td class="tabledata" >0.019 (2)</td><td class="tabledata" >0.0194 (17)</td><td class="tabledata" >0.0048 (16)</td><td class="tabledata" >0.0037 (14)</td><td class="tabledata" >0.0011 (15)</td></tr><tr><td class="tabledata" >C12B</td><td class="tabledata" >0.0171 (17)</td><td class="tabledata" >0.020 (2)</td><td class="tabledata" >0.0149 (15)</td><td class="tabledata" >0.0001 (16)</td><td class="tabledata" >0.0004 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (15)</td></tr><tr><td class="tabledata" >C13B</td><td class="tabledata" >0.0222 (19)</td><td class="tabledata" >0.018 (2)</td><td class="tabledata" >0.0203 (17)</td><td class="tabledata" >0.0013 (16)</td><td class="tabledata" >0.0020 (14)</td><td class="tabledata" >0.0023 (16)</td></tr><tr><td class="tabledata" >C14B</td><td class="tabledata" >0.0170 (17)</td><td class="tabledata" >0.020 (2)</td><td class="tabledata" >0.0187 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0024 (16)</td><td class="tabledata" >0.0025 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0053 (16)</td></tr><tr><td class="tabledata" >C15B</td><td class="tabledata" >0.0184 (18)</td><td class="tabledata" >0.024 (2)</td><td class="tabledata" >0.0207 (17)</td><td class="tabledata" >0.0037 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0004 (14)</td><td class="tabledata" >0.0014 (16)</td></tr><tr><td class="tabledata" >C16B</td><td class="tabledata" >0.026 (2)</td><td class="tabledata" >0.017 (2)</td><td class="tabledata" >0.0205 (17)</td><td class="tabledata" >0.0018 (17)</td><td class="tabledata" >0.0038 (15)</td><td class="tabledata" >0.0012 (16)</td></tr><tr><td class="tabledata" >C17B</td><td class="tabledata" >0.0231 (19)</td><td class="tabledata" >0.019 (2)</td><td class="tabledata" >0.0162 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0003 (16)</td><td class="tabledata" >0.0048 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0010 (15)</td></tr><tr><td class="tabledata" >C18B</td><td class="tabledata" >0.0200 (19)</td><td class="tabledata" >0.028 (2)</td><td class="tabledata" >0.0261 (19)</td><td class="tabledata" >0.0019 (18)</td><td class="tabledata" >0.0016 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0024 (18)</td></tr><tr><td class="tabledata" >C19B</td><td class="tabledata" >0.0210 (19)</td><td class="tabledata" >0.024 (2)</td><td class="tabledata" >0.0267 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0024 (17)</td><td class="tabledata" >0.0050 (15)</td><td class="tabledata" >0.0042 (17)</td></tr></table>
    310. 

  310. </div>
    311. 

  311. <!-- endtablewrapadpsdiv -->
    312. 

  312. <div class="tablewrapgeomlong">
    313. 

  313. <a name="geometricparameters1"></a> <span class="heading3">Geometric parameters (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><!-- startgeom --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    314. 

  314. <colgroup span="4">
    315. 

  315. <col width="30%"></col>
    316. 

  316. <col width="20%"></col>
    317. 

  317. <col width="30%"></col>
    318. 

  318. <col width="20%"></col>
    319. 

  319. </colgroup>
    320. 

  320. <tr><td width="30%" class="tabledata" >Br1A&#8212;C4A</td><td width="20%" class="tabledata" >1.899&#160;(3)</td><td width="30%" class="tabledata" >Br1B&#8212;C4B</td><td width="20%" class="tabledata" >1.906&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >Br2A&#8212;C14A</td><td width="20%" class="tabledata" >1.899&#160;(3)</td><td width="30%" class="tabledata" >Br2B&#8212;C14B</td><td width="20%" class="tabledata" >1.902&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O1A&#8212;C1A</td><td width="20%" class="tabledata" >1.347&#160;(4)</td><td width="30%" class="tabledata" >O1B&#8212;C1B</td><td width="20%" class="tabledata" >1.344&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >O1A&#8212;H1OA</td><td width="20%" class="tabledata" >0.79&#160;(4)</td><td width="30%" class="tabledata" >O1B&#8212;H1OB</td><td width="20%" class="tabledata" >0.8464</td></tr><tr><td width="30%" class="tabledata" >O2A&#8212;C17A</td><td width="20%" class="tabledata" >1.347&#160;(4)</td><td width="30%" class="tabledata" >O2B&#8212;C17B</td><td width="20%" class="tabledata" >1.350&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O2A&#8212;H2OA</td><td width="20%" class="tabledata" >0.85&#160;(4)</td><td width="30%" class="tabledata" >O2B&#8212;H2OB</td><td width="20%" class="tabledata" >0.73&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C7A</td><td width="20%" class="tabledata" >1.278&#160;(4)</td><td width="30%" class="tabledata" >N1B&#8212;C7B</td><td width="20%" class="tabledata" >1.273&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C8A</td><td width="20%" class="tabledata" >1.459&#160;(4)</td><td width="30%" class="tabledata" >N1B&#8212;C8B</td><td width="20%" class="tabledata" >1.460&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C11A</td><td width="20%" class="tabledata" >1.276&#160;(4)</td><td width="30%" class="tabledata" >N2B&#8212;C11B</td><td width="20%" class="tabledata" >1.267&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C10A</td><td width="20%" class="tabledata" >1.462&#160;(4)</td><td width="30%" class="tabledata" >N2B&#8212;C10B</td><td width="20%" class="tabledata" >1.463&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C2A</td><td width="20%" class="tabledata" >1.390&#160;(5)</td><td width="30%" class="tabledata" >C1B&#8212;C2B</td><td width="20%" class="tabledata" >1.393&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C6A</td><td width="20%" class="tabledata" >1.397&#160;(5)</td><td width="30%" class="tabledata" >C1B&#8212;C6B</td><td width="20%" class="tabledata" >1.410&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C3A</td><td width="20%" class="tabledata" >1.378&#160;(5)</td><td width="30%" class="tabledata" >C2B&#8212;C3B</td><td width="20%" class="tabledata" >1.374&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;H2AA</td><td width="20%" class="tabledata" >0.9500</td><td width="30%" class="tabledata" >C2B&#8212;H2BA</td><td width="20%" class="tabledata" >0.9500</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A</td><td width="20%" class="tabledata" >1.387&#160;(5)</td><td width="30%" class="tabledata" >C3B&#8212;C4B</td><td width="20%" class="tabledata" >1.381&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;H3AA</td><td width="20%" class="tabledata" >0.9500</td><td width="30%" class="tabledata" >C3B&#8212;H3BA</td><td width="20%" class="tabledata" >0.9500</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C5A</td><td width="20%" class="tabledata" >1.372&#160;(5)</td><td width="30%" class="tabledata" >C4B&#8212;C5B</td><td width="20%" class="tabledata" >1.381&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C6A</td><td width="20%" class="tabledata" >1.407&#160;(5)</td><td width="30%" class="tabledata" >C5B&#8212;C6B</td><td width="20%" class="tabledata" >1.402&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;H5AA</td><td width="20%" class="tabledata" >0.9500</td><td width="30%" class="tabledata" >C5B&#8212;H5BA</td><td width="20%" class="tabledata" >0.9500</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C7A</td><td width="20%" class="tabledata" >1.454&#160;(5)</td><td width="30%" class="tabledata" >C6B&#8212;C7B</td><td width="20%" class="tabledata" >1.460&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;H7AA</td><td width="20%" class="tabledata" >0.9500</td><td width="30%" class="tabledata" >C7B&#8212;H7BA</td><td width="20%" class="tabledata" >0.9500</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C9A</td><td width="20%" class="tabledata" >1.536&#160;(5)</td><td width="30%" class="tabledata" >C8B&#8212;C9B</td><td width="20%" class="tabledata" >1.540&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;H8AA</td><td width="20%" class="tabledata" >0.9900</td><td width="30%" class="tabledata" >C8B&#8212;H8BA</td><td width="20%" class="tabledata" >0.9900</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;H8AB</td><td width="20%" class="tabledata" >0.9900</td><td width="30%" class="tabledata" >C8B&#8212;H8BB</td><td width="20%" class="tabledata" >0.9900</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C19A</td><td width="20%" class="tabledata" >1.524&#160;(5)</td><td width="30%" class="tabledata" >C9B&#8212;C19B</td><td width="20%" class="tabledata" >1.527&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C18A</td><td width="20%" class="tabledata" >1.528&#160;(5)</td><td width="30%" class="tabledata" >C9B&#8212;C18B</td><td width="20%" class="tabledata" >1.533&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C10A</td><td width="20%" class="tabledata" >1.534&#160;(5)</td><td width="30%" class="tabledata" >C9B&#8212;C10B</td><td width="20%" class="tabledata" >1.534&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;H10A</td><td width="20%" class="tabledata" >0.9900</td><td width="30%" class="tabledata" >C10B&#8212;H10C</td><td width="20%" class="tabledata" >0.9900</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;H10B</td><td width="20%" class="tabledata" >0.9900</td><td width="30%" class="tabledata" >C10B&#8212;H10D</td><td width="20%" class="tabledata" >0.9900</td></tr><tr><td width="30%" class="tabledata" >C11A&#8212;C12A</td><td width="20%" class="tabledata" >1.466&#160;(5)</td><td width="30%" class="tabledata" >C11B&#8212;C12B</td><td width="20%" class="tabledata" >1.458&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C11A&#8212;H11A</td><td width="20%" class="tabledata" >0.9500</td><td width="30%" class="tabledata" >C11B&#8212;H11B</td><td width="20%" class="tabledata" >0.9500</td></tr><tr><td width="30%" class="tabledata" >C12A&#8212;C13A</td><td width="20%" class="tabledata" >1.403&#160;(5)</td><td width="30%" class="tabledata" >C12B&#8212;C13B</td><td width="20%" class="tabledata" >1.393&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C12A&#8212;C17A</td><td width="20%" class="tabledata" >1.405&#160;(5)</td><td width="30%" class="tabledata" >C12B&#8212;C17B</td><td width="20%" class="tabledata" >1.407&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;C14A</td><td width="20%" class="tabledata" >1.379&#160;(5)</td><td width="30%" class="tabledata" >C13B&#8212;C14B</td><td width="20%" class="tabledata" >1.376&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;H13A</td><td width="20%" class="tabledata" >0.9500</td><td width="30%" class="tabledata" >C13B&#8212;H13B</td><td width="20%" class="tabledata" >0.9500</td></tr><tr><td width="30%" class="tabledata" >C14A&#8212;C15A</td><td width="20%" class="tabledata" >1.391&#160;(5)</td><td width="30%" class="tabledata" >C14B&#8212;C15B</td><td width="20%" class="tabledata" >1.385&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C15A&#8212;C16A</td><td width="20%" class="tabledata" >1.371&#160;(5)</td><td width="30%" class="tabledata" >C15B&#8212;C16B</td><td width="20%" class="tabledata" >1.376&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C15A&#8212;H15A</td><td width="20%" class="tabledata" >0.9500</td><td width="30%" class="tabledata" >C15B&#8212;H15B</td><td width="20%" class="tabledata" >0.9500</td></tr><tr><td width="30%" class="tabledata" >C16A&#8212;C17A</td><td width="20%" class="tabledata" >1.395&#160;(5)</td><td width="30%" class="tabledata" >C16B&#8212;C17B</td><td width="20%" class="tabledata" >1.391&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C16A&#8212;H16A</td><td width="20%" class="tabledata" >0.9500</td><td width="30%" class="tabledata" >C16B&#8212;H16B</td><td width="20%" class="tabledata" >0.9500</td></tr><tr><td width="30%" class="tabledata" >C18A&#8212;H18A</td><td width="20%" class="tabledata" >0.9800</td><td width="30%" class="tabledata" >C18B&#8212;H18D</td><td width="20%" class="tabledata" >0.9800</td></tr><tr><td width="30%" class="tabledata" >C18A&#8212;H18B</td><td width="20%" class="tabledata" >0.9800</td><td width="30%" class="tabledata" >C18B&#8212;H18E</td><td width="20%" class="tabledata" >0.9800</td></tr><tr><td width="30%" class="tabledata" >C18A&#8212;H18C</td><td width="20%" class="tabledata" >0.9800</td><td width="30%" class="tabledata" >C18B&#8212;H18F</td><td width="20%" class="tabledata" >0.9800</td></tr><tr><td width="30%" class="tabledata" >C19A&#8212;H19A</td><td width="20%" class="tabledata" >0.9800</td><td width="30%" class="tabledata" >C19B&#8212;H19D</td><td width="20%" class="tabledata" >0.9800</td></tr><tr><td width="30%" class="tabledata" >C19A&#8212;H19B</td><td width="20%" class="tabledata" >0.9800</td><td width="30%" class="tabledata" >C19B&#8212;H19E</td><td width="20%" class="tabledata" >0.9800</td></tr><tr><td width="30%" class="tabledata" >C19A&#8212;H19C</td><td width="20%" class="tabledata" >0.9800</td><td width="30%" class="tabledata" >C19B&#8212;H19F</td><td width="20%" class="tabledata" >0.9800</td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;O1A&#8212;H1OA</td><td width="20%" class="tabledata" >104&#160;(3)</td><td width="30%" class="tabledata" >C1B&#8212;O1B&#8212;H1OB</td><td width="20%" class="tabledata" >105.1</td></tr><tr><td width="30%" class="tabledata" >C17A&#8212;O2A&#8212;H2OA</td><td width="20%" class="tabledata" >104&#160;(3)</td><td width="30%" class="tabledata" >C17B&#8212;O2B&#8212;H2OB</td><td width="20%" class="tabledata" >109&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;N1A&#8212;C8A</td><td width="20%" class="tabledata" >119.7&#160;(3)</td><td width="30%" class="tabledata" >C7B&#8212;N1B&#8212;C8B</td><td width="20%" class="tabledata" >119.5&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C11A&#8212;N2A&#8212;C10A</td><td width="20%" class="tabledata" >119.0&#160;(3)</td><td width="30%" class="tabledata" >C11B&#8212;N2B&#8212;C10B</td><td width="20%" class="tabledata" >118.2&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >O1A&#8212;C1A&#8212;C2A</td><td width="20%" class="tabledata" >118.2&#160;(3)</td><td width="30%" class="tabledata" >O1B&#8212;C1B&#8212;C2B</td><td width="20%" class="tabledata" >118.7&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >O1A&#8212;C1A&#8212;C6A</td><td width="20%" class="tabledata" >121.9&#160;(3)</td><td width="30%" class="tabledata" >O1B&#8212;C1B&#8212;C6B</td><td width="20%" class="tabledata" >121.7&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C1A&#8212;C6A</td><td width="20%" class="tabledata" >119.9&#160;(3)</td><td width="30%" class="tabledata" >C2B&#8212;C1B&#8212;C6B</td><td width="20%" class="tabledata" >119.6&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C2A&#8212;C1A</td><td width="20%" class="tabledata" >120.5&#160;(4)</td><td width="30%" class="tabledata" >C3B&#8212;C2B&#8212;C1B</td><td width="20%" class="tabledata" >120.5&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C2A&#8212;H2AA</td><td width="20%" class="tabledata" >119.7</td><td width="30%" class="tabledata" >C3B&#8212;C2B&#8212;H2BA</td><td width="20%" class="tabledata" >119.7</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C2A&#8212;H2AA</td><td width="20%" class="tabledata" >119.7</td><td width="30%" class="tabledata" >C1B&#8212;C2B&#8212;H2BA</td><td width="20%" class="tabledata" >119.8</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C3A&#8212;C4A</td><td width="20%" class="tabledata" >119.8&#160;(3)</td><td width="30%" class="tabledata" >C2B&#8212;C3B&#8212;C4B</td><td width="20%" class="tabledata" >120.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C3A&#8212;H3AA</td><td width="20%" class="tabledata" >120.1</td><td width="30%" class="tabledata" >C2B&#8212;C3B&#8212;H3BA</td><td width="20%" class="tabledata" >120.0</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C3A&#8212;H3AA</td><td width="20%" class="tabledata" >120.1</td><td width="30%" class="tabledata" >C4B&#8212;C3B&#8212;H3BA</td><td width="20%" class="tabledata" >120.0</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C4A&#8212;C3A</td><td width="20%" class="tabledata" >120.7&#160;(3)</td><td width="30%" class="tabledata" >C3B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" >121.2&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C4A&#8212;Br1A</td><td width="20%" class="tabledata" >119.9&#160;(3)</td><td width="30%" class="tabledata" >C3B&#8212;C4B&#8212;Br1B</td><td width="20%" class="tabledata" >119.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A&#8212;Br1A</td><td width="20%" class="tabledata" >119.4&#160;(3)</td><td width="30%" class="tabledata" >C5B&#8212;C4B&#8212;Br1B</td><td width="20%" class="tabledata" >119.8&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C5A&#8212;C6A</td><td width="20%" class="tabledata" >120.0&#160;(3)</td><td width="30%" class="tabledata" >C4B&#8212;C5B&#8212;C6B</td><td width="20%" class="tabledata" >119.5&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C5A&#8212;H5AA</td><td width="20%" class="tabledata" >120.0</td><td width="30%" class="tabledata" >C4B&#8212;C5B&#8212;H5BA</td><td width="20%" class="tabledata" >120.2</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C5A&#8212;H5AA</td><td width="20%" class="tabledata" >120.0</td><td width="30%" class="tabledata" >C6B&#8212;C5B&#8212;H5BA</td><td width="20%" class="tabledata" >120.2</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C6A&#8212;C5A</td><td width="20%" class="tabledata" >119.1&#160;(3)</td><td width="30%" class="tabledata" >C5B&#8212;C6B&#8212;C1B</td><td width="20%" class="tabledata" >119.2&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C6A&#8212;C7A</td><td width="20%" class="tabledata" >121.3&#160;(3)</td><td width="30%" class="tabledata" >C5B&#8212;C6B&#8212;C7B</td><td width="20%" class="tabledata" >119.8&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C6A&#8212;C7A</td><td width="20%" class="tabledata" >119.7&#160;(3)</td><td width="30%" class="tabledata" >C1B&#8212;C6B&#8212;C7B</td><td width="20%" class="tabledata" >121.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C7A&#8212;C6A</td><td width="20%" class="tabledata" >120.5&#160;(4)</td><td width="30%" class="tabledata" >N1B&#8212;C7B&#8212;C6B</td><td width="20%" class="tabledata" >120.8&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C7A&#8212;H7AA</td><td width="20%" class="tabledata" >119.8</td><td width="30%" class="tabledata" >N1B&#8212;C7B&#8212;H7BA</td><td width="20%" class="tabledata" >119.6</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C7A&#8212;H7AA</td><td width="20%" class="tabledata" >119.8</td><td width="30%" class="tabledata" >C6B&#8212;C7B&#8212;H7BA</td><td width="20%" class="tabledata" >119.6</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C8A&#8212;C9A</td><td width="20%" class="tabledata" >110.9&#160;(3)</td><td width="30%" class="tabledata" >N1B&#8212;C8B&#8212;C9B</td><td width="20%" class="tabledata" >110.8&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C8A&#8212;H8AA</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >N1B&#8212;C8B&#8212;H8BA</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C8A&#8212;H8AA</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C9B&#8212;C8B&#8212;H8BA</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C8A&#8212;H8AB</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >N1B&#8212;C8B&#8212;H8BB</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C8A&#8212;H8AB</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C9B&#8212;C8B&#8212;H8BB</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >H8AA&#8212;C8A&#8212;H8AB</td><td width="20%" class="tabledata" >108.0</td><td width="30%" class="tabledata" >H8BA&#8212;C8B&#8212;H8BB</td><td width="20%" class="tabledata" >108.1</td></tr><tr><td width="30%" class="tabledata" >C19A&#8212;C9A&#8212;C18A</td><td width="20%" class="tabledata" >110.1&#160;(3)</td><td width="30%" class="tabledata" >C19B&#8212;C9B&#8212;C18B</td><td width="20%" class="tabledata" >109.6&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C19A&#8212;C9A&#8212;C10A</td><td width="20%" class="tabledata" >110.2&#160;(3)</td><td width="30%" class="tabledata" >C19B&#8212;C9B&#8212;C10B</td><td width="20%" class="tabledata" >110.8&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C18A&#8212;C9A&#8212;C10A</td><td width="20%" class="tabledata" >107.8&#160;(3)</td><td width="30%" class="tabledata" >C18B&#8212;C9B&#8212;C10B</td><td width="20%" class="tabledata" >107.7&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C19A&#8212;C9A&#8212;C8A</td><td width="20%" class="tabledata" >111.2&#160;(3)</td><td width="30%" class="tabledata" >C19B&#8212;C9B&#8212;C8B</td><td width="20%" class="tabledata" >111.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C18A&#8212;C9A&#8212;C8A</td><td width="20%" class="tabledata" >109.8&#160;(3)</td><td width="30%" class="tabledata" >C18B&#8212;C9B&#8212;C8B</td><td width="20%" class="tabledata" >109.5&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;C9A&#8212;C8A</td><td width="20%" class="tabledata" >107.7&#160;(3)</td><td width="30%" class="tabledata" >C10B&#8212;C9B&#8212;C8B</td><td width="20%" class="tabledata" >108.1&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C10A&#8212;C9A</td><td width="20%" class="tabledata" >112.1&#160;(3)</td><td width="30%" class="tabledata" >N2B&#8212;C10B&#8212;C9B</td><td width="20%" class="tabledata" >112.9&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C10A&#8212;H10A</td><td width="20%" class="tabledata" >109.2</td><td width="30%" class="tabledata" >N2B&#8212;C10B&#8212;H10C</td><td width="20%" class="tabledata" >109.0</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C10A&#8212;H10A</td><td width="20%" class="tabledata" >109.2</td><td width="30%" class="tabledata" >C9B&#8212;C10B&#8212;H10C</td><td width="20%" class="tabledata" >109.0</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C10A&#8212;H10B</td><td width="20%" class="tabledata" >109.2</td><td width="30%" class="tabledata" >N2B&#8212;C10B&#8212;H10D</td><td width="20%" class="tabledata" >109.0</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C10A&#8212;H10B</td><td width="20%" class="tabledata" >109.2</td><td width="30%" class="tabledata" >C9B&#8212;C10B&#8212;H10D</td><td width="20%" class="tabledata" >109.0</td></tr><tr><td width="30%" class="tabledata" >H10A&#8212;C10A&#8212;H10B</td><td width="20%" class="tabledata" >107.9</td><td width="30%" class="tabledata" >H10C&#8212;C10B&#8212;H10D</td><td width="20%" class="tabledata" >107.8</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C11A&#8212;C12A</td><td width="20%" class="tabledata" >120.7&#160;(3)</td><td width="30%" class="tabledata" >N2B&#8212;C11B&#8212;C12B</td><td width="20%" class="tabledata" >121.6&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C11A&#8212;H11A</td><td width="20%" class="tabledata" >119.7</td><td width="30%" class="tabledata" >N2B&#8212;C11B&#8212;H11B</td><td width="20%" class="tabledata" >119.2</td></tr><tr><td width="30%" class="tabledata" >C12A&#8212;C11A&#8212;H11A</td><td width="20%" class="tabledata" >119.7</td><td width="30%" class="tabledata" >C12B&#8212;C11B&#8212;H11B</td><td width="20%" class="tabledata" >119.2</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;C12A&#8212;C17A</td><td width="20%" class="tabledata" >119.2&#160;(3)</td><td width="30%" class="tabledata" >C13B&#8212;C12B&#8212;C17B</td><td width="20%" class="tabledata" >119.1&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;C12A&#8212;C11A</td><td width="20%" class="tabledata" >119.9&#160;(3)</td><td width="30%" class="tabledata" >C13B&#8212;C12B&#8212;C11B</td><td width="20%" class="tabledata" >120.1&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C17A&#8212;C12A&#8212;C11A</td><td width="20%" class="tabledata" >120.9&#160;(3)</td><td width="30%" class="tabledata" >C17B&#8212;C12B&#8212;C11B</td><td width="20%" class="tabledata" >120.7&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C14A&#8212;C13A&#8212;C12A</td><td width="20%" class="tabledata" >120.1&#160;(3)</td><td width="30%" class="tabledata" >C14B&#8212;C13B&#8212;C12B</td><td width="20%" class="tabledata" >120.2&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C14A&#8212;C13A&#8212;H13A</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C14B&#8212;C13B&#8212;H13B</td><td width="20%" class="tabledata" >119.9</td></tr><tr><td width="30%" class="tabledata" >C12A&#8212;C13A&#8212;H13A</td><td width="20%" class="tabledata" >119.9</td><td width="30%" class="tabledata" >C12B&#8212;C13B&#8212;H13B</td><td width="20%" class="tabledata" >119.9</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;C14A&#8212;C15A</td><td width="20%" class="tabledata" >120.8&#160;(3)</td><td width="30%" class="tabledata" >C13B&#8212;C14B&#8212;C15B</td><td width="20%" class="tabledata" >120.8&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;C14A&#8212;Br2A</td><td width="20%" class="tabledata" >120.2&#160;(3)</td><td width="30%" class="tabledata" >C13B&#8212;C14B&#8212;Br2B</td><td width="20%" class="tabledata" >119.8&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C15A&#8212;C14A&#8212;Br2A</td><td width="20%" class="tabledata" >119.0&#160;(2)</td><td width="30%" class="tabledata" >C15B&#8212;C14B&#8212;Br2B</td><td width="20%" class="tabledata" >119.4&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C16A&#8212;C15A&#8212;C14A</td><td width="20%" class="tabledata" >119.3&#160;(3)</td><td width="30%" class="tabledata" >C16B&#8212;C15B&#8212;C14B</td><td width="20%" class="tabledata" >119.7&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C16A&#8212;C15A&#8212;H15A</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >C16B&#8212;C15B&#8212;H15B</td><td width="20%" class="tabledata" >120.1</td></tr><tr><td width="30%" class="tabledata" >C14A&#8212;C15A&#8212;H15A</td><td width="20%" class="tabledata" >120.3</td><td width="30%" class="tabledata" >C14B&#8212;C15B&#8212;H15B</td><td width="20%" class="tabledata" >120.1</td></tr><tr><td width="30%" class="tabledata" >C15A&#8212;C16A&#8212;C17A</td><td width="20%" class="tabledata" >121.4&#160;(3)</td><td width="30%" class="tabledata" >C15B&#8212;C16B&#8212;C17B</td><td width="20%" class="tabledata" >120.6&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C15A&#8212;C16A&#8212;H16A</td><td width="20%" class="tabledata" >119.3</td><td width="30%" class="tabledata" >C15B&#8212;C16B&#8212;H16B</td><td width="20%" class="tabledata" >119.7</td></tr><tr><td width="30%" class="tabledata" >C17A&#8212;C16A&#8212;H16A</td><td width="20%" class="tabledata" >119.3</td><td width="30%" class="tabledata" >C17B&#8212;C16B&#8212;H16B</td><td width="20%" class="tabledata" >119.7</td></tr><tr><td width="30%" class="tabledata" >O2A&#8212;C17A&#8212;C16A</td><td width="20%" class="tabledata" >119.1&#160;(3)</td><td width="30%" class="tabledata" >O2B&#8212;C17B&#8212;C16B</td><td width="20%" class="tabledata" >119.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >O2A&#8212;C17A&#8212;C12A</td><td width="20%" class="tabledata" >121.8&#160;(3)</td><td width="30%" class="tabledata" >O2B&#8212;C17B&#8212;C12B</td><td width="20%" class="tabledata" >121.5&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C16A&#8212;C17A&#8212;C12A</td><td width="20%" class="tabledata" >119.1&#160;(3)</td><td width="30%" class="tabledata" >C16B&#8212;C17B&#8212;C12B</td><td width="20%" class="tabledata" >119.5&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C18A&#8212;H18A</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C9B&#8212;C18B&#8212;H18D</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C18A&#8212;H18B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C9B&#8212;C18B&#8212;H18E</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >H18A&#8212;C18A&#8212;H18B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >H18D&#8212;C18B&#8212;H18E</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C18A&#8212;H18C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C9B&#8212;C18B&#8212;H18F</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >H18A&#8212;C18A&#8212;H18C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >H18D&#8212;C18B&#8212;H18F</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >H18B&#8212;C18A&#8212;H18C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >H18E&#8212;C18B&#8212;H18F</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C19A&#8212;H19A</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C9B&#8212;C19B&#8212;H19D</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C19A&#8212;H19B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C9B&#8212;C19B&#8212;H19E</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >H19A&#8212;C19A&#8212;H19B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >H19D&#8212;C19B&#8212;H19E</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C9A&#8212;C19A&#8212;H19C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C9B&#8212;C19B&#8212;H19F</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >H19A&#8212;C19A&#8212;H19C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >H19D&#8212;C19B&#8212;H19F</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >H19B&#8212;C19A&#8212;H19C</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >H19E&#8212;C19B&#8212;H19F</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >O1A&#8212;C1A&#8212;C2A&#8212;C3A</td><td width="20%" class="tabledata" >178.1&#160;(3)</td><td width="30%" class="tabledata" >O1B&#8212;C1B&#8212;C2B&#8212;C3B</td><td width="20%" class="tabledata" >177.9&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6A&#8212;C1A&#8212;C2A&#8212;C3A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>2.1&#160;(5)</td><td width="30%" class="tabledata" >C6B&#8212;C1B&#8212;C2B&#8212;C3B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>2.1&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C2A&#8212;C3A&#8212;C4A</td><td width="20%" class="tabledata" >0.7&#160;(6)</td><td width="30%" class="tabledata" >C1B&#8212;C2B&#8212;C3B&#8212;C4B</td><td width="20%" class="tabledata" >0.4&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C3A&#8212;C4A&#8212;C5A</td><td width="20%" class="tabledata" >0.6&#160;(5)</td><td width="30%" class="tabledata" >C2B&#8212;C3B&#8212;C4B&#8212;C5B</td><td width="20%" class="tabledata" >1.2&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C3A&#8212;C4A&#8212;Br1A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>180.0&#160;(3)</td><td width="30%" class="tabledata" >C2B&#8212;C3B&#8212;C4B&#8212;Br1B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>178.4&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C3A&#8212;C4A&#8212;C5A&#8212;C6A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.5&#160;(5)</td><td width="30%" class="tabledata" >C3B&#8212;C4B&#8212;C5B&#8212;C6B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>1.0&#160;(6)</td></tr><tr><td width="30%" class="tabledata" >Br1A&#8212;C4A&#8212;C5A&#8212;C6A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>179.9&#160;(3)</td><td width="30%" class="tabledata" >Br1B&#8212;C4B&#8212;C5B&#8212;C6B</td><td width="20%" class="tabledata" >178.6&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >O1A&#8212;C1A&#8212;C6A&#8212;C5A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>178.0&#160;(3)</td><td width="30%" class="tabledata" >C4B&#8212;C5B&#8212;C6B&#8212;C1B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.7&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C1A&#8212;C6A&#8212;C5A</td><td width="20%" class="tabledata" >2.1&#160;(5)</td><td width="30%" class="tabledata" >C4B&#8212;C5B&#8212;C6B&#8212;C7B</td><td width="20%" class="tabledata" >179.8&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >O1A&#8212;C1A&#8212;C6A&#8212;C7A</td><td width="20%" class="tabledata" >3.9&#160;(5)</td><td width="30%" class="tabledata" >O1B&#8212;C1B&#8212;C6B&#8212;C5B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>177.7&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2A&#8212;C1A&#8212;C6A&#8212;C7A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>176.0&#160;(3)</td><td width="30%" class="tabledata" >C2B&#8212;C1B&#8212;C6B&#8212;C5B</td><td width="20%" class="tabledata" >2.2&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C5A&#8212;C6A&#8212;C1A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.9&#160;(5)</td><td width="30%" class="tabledata" >O1B&#8212;C1B&#8212;C6B&#8212;C7B</td><td width="20%" class="tabledata" >1.7&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C4A&#8212;C5A&#8212;C6A&#8212;C7A</td><td width="20%" class="tabledata" >177.2&#160;(3)</td><td width="30%" class="tabledata" >C2B&#8212;C1B&#8212;C6B&#8212;C7B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>178.3&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;N1A&#8212;C7A&#8212;C6A</td><td width="20%" class="tabledata" >176.5&#160;(3)</td><td width="30%" class="tabledata" >C8B&#8212;N1B&#8212;C7B&#8212;C6B</td><td width="20%" class="tabledata" >178.6&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C1A&#8212;C6A&#8212;C7A&#8212;N1A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>4.1&#160;(5)</td><td width="30%" class="tabledata" >C5B&#8212;C6B&#8212;C7B&#8212;N1B</td><td width="20%" class="tabledata" >175.9&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5A&#8212;C6A&#8212;C7A&#8212;N1A</td><td width="20%" class="tabledata" >177.8&#160;(3)</td><td width="30%" class="tabledata" >C1B&#8212;C6B&#8212;C7B&#8212;N1B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>3.6&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C7A&#8212;N1A&#8212;C8A&#8212;C9A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>122.4&#160;(4)</td><td width="30%" class="tabledata" >C7B&#8212;N1B&#8212;C8B&#8212;C9B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>126.7&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C8A&#8212;C9A&#8212;C19A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>56.1&#160;(4)</td><td width="30%" class="tabledata" >N1B&#8212;C8B&#8212;C9B&#8212;C19B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>56.8&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C8A&#8212;C9A&#8212;C18A</td><td width="20%" class="tabledata" >66.0&#160;(4)</td><td width="30%" class="tabledata" >N1B&#8212;C8B&#8212;C9B&#8212;C18B</td><td width="20%" class="tabledata" >64.4&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >N1A&#8212;C8A&#8212;C9A&#8212;C10A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>176.9&#160;(3)</td><td width="30%" class="tabledata" >N1B&#8212;C8B&#8212;C9B&#8212;C10B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>178.5&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C11A&#8212;N2A&#8212;C10A&#8212;C9A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>136.7&#160;(3)</td><td width="30%" class="tabledata" >C11B&#8212;N2B&#8212;C10B&#8212;C9B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>119.8&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C19A&#8212;C9A&#8212;C10A&#8212;N2A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>57.3&#160;(4)</td><td width="30%" class="tabledata" >C19B&#8212;C9B&#8212;C10B&#8212;N2B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>59.5&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C18A&#8212;C9A&#8212;C10A&#8212;N2A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>177.5&#160;(3)</td><td width="30%" class="tabledata" >C18B&#8212;C9B&#8212;C10B&#8212;N2B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>179.4&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C8A&#8212;C9A&#8212;C10A&#8212;N2A</td><td width="20%" class="tabledata" >64.2&#160;(4)</td><td width="30%" class="tabledata" >C8B&#8212;C9B&#8212;C10B&#8212;N2B</td><td width="20%" class="tabledata" >62.3&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C10A&#8212;N2A&#8212;C11A&#8212;C12A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>176.9&#160;(3)</td><td width="30%" class="tabledata" >C10B&#8212;N2B&#8212;C11B&#8212;C12B</td><td width="20%" class="tabledata" >179.4&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C11A&#8212;C12A&#8212;C13A</td><td width="20%" class="tabledata" >179.2&#160;(3)</td><td width="30%" class="tabledata" >N2B&#8212;C11B&#8212;C12B&#8212;C13B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>172.0&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >N2A&#8212;C11A&#8212;C12A&#8212;C17A</td><td width="20%" class="tabledata" >1.9&#160;(5)</td><td width="30%" class="tabledata" >N2B&#8212;C11B&#8212;C12B&#8212;C17B</td><td width="20%" class="tabledata" >8.8&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C17A&#8212;C12A&#8212;C13A&#8212;C14A</td><td width="20%" class="tabledata" >2.0&#160;(5)</td><td width="30%" class="tabledata" >C17B&#8212;C12B&#8212;C13B&#8212;C14B</td><td width="20%" class="tabledata" >1.0&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C11A&#8212;C12A&#8212;C13A&#8212;C14A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>175.4&#160;(3)</td><td width="30%" class="tabledata" >C11B&#8212;C12B&#8212;C13B&#8212;C14B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>178.2&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C12A&#8212;C13A&#8212;C14A&#8212;C15A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1&#160;(5)</td><td width="30%" class="tabledata" >C12B&#8212;C13B&#8212;C14B&#8212;C15B</td><td width="20%" class="tabledata" >0.9&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C12A&#8212;C13A&#8212;C14A&#8212;Br2A</td><td width="20%" class="tabledata" >178.7&#160;(3)</td><td width="30%" class="tabledata" >C12B&#8212;C13B&#8212;C14B&#8212;Br2B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>178.3&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;C14A&#8212;C15A&#8212;C16A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>1.4&#160;(5)</td><td width="30%" class="tabledata" >C13B&#8212;C14B&#8212;C15B&#8212;C16B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>1.3&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >Br2A&#8212;C14A&#8212;C15A&#8212;C16A</td><td width="20%" class="tabledata" >179.8&#160;(3)</td><td width="30%" class="tabledata" >Br2B&#8212;C14B&#8212;C15B&#8212;C16B</td><td width="20%" class="tabledata" >177.9&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C14A&#8212;C15A&#8212;C16A&#8212;C17A</td><td width="20%" class="tabledata" >0.9&#160;(5)</td><td width="30%" class="tabledata" >C14B&#8212;C15B&#8212;C16B&#8212;C17B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C15A&#8212;C16A&#8212;C17A&#8212;O2A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>178.9&#160;(3)</td><td width="30%" class="tabledata" >C15B&#8212;C16B&#8212;C17B&#8212;O2B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>178.5&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C15A&#8212;C16A&#8212;C17A&#8212;C12A</td><td width="20%" class="tabledata" >1.0&#160;(5)</td><td width="30%" class="tabledata" >C15B&#8212;C16B&#8212;C17B&#8212;C12B</td><td width="20%" class="tabledata" >2.0&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;C12A&#8212;C17A&#8212;O2A</td><td width="20%" class="tabledata" >177.5&#160;(3)</td><td width="30%" class="tabledata" >C13B&#8212;C12B&#8212;C17B&#8212;O2B</td><td width="20%" class="tabledata" >178.1&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C11A&#8212;C12A&#8212;C17A&#8212;O2A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>5.2&#160;(5)</td><td width="30%" class="tabledata" >C11B&#8212;C12B&#8212;C17B&#8212;O2B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>2.7&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C13A&#8212;C12A&#8212;C17A&#8212;C16A</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>2.4&#160;(5)</td><td width="30%" class="tabledata" >C13B&#8212;C12B&#8212;C17B&#8212;C16B</td><td width="20%" class="tabledata" ><span style="font-family:Times">&#8722;</span>2.4&#160;(5)</td></tr><tr><td width="30%" class="tabledata" >C11A&#8212;C12A&#8212;C17A&#8212;C16A</td><td width="20%" class="tabledata" >174.9&#160;(3)</td><td width="30%" class="tabledata" >C11B&#8212;C12B&#8212;C17B&#8212;C16B</td><td width="20%" class="tabledata" >176.8&#160;(3)</td></tr></table>
    321. 

  321. </div>
    322. 

  322. <!-- endtablewrapgeomlongdiv -->
    323. 

  323. 

  324. <div class="tablewraphbondslong">
    325. 

  325. <a name="hydrogen-bondgeometry1"></a> <span class="heading3">Hydrogen-bond geometry (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    326. 

  326. <colgroup span="5">
    327. 

  327. <col width="40%"></col>
    328. 

  328. <col width="15%"></col>
    329. 

  329. <col width="15%"></col>
    330. 

  330. <col width="15%"></col>
    331. 

  331. <col width="15%"></col>
    332. 

  332. </colgroup>
    333. 

  333. <tr><td width="40%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H</td><td width="15%" class="tabledata" >H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td></tr><tr><td width="40%" class="tabledata" >O1B&#8212;H1OB&#183;&#183;&#183;N1B</td><td width="15%" class="tabledata" >0.85</td><td width="15%" class="tabledata" >1.81</td><td width="15%" class="tabledata" >2.580&#160;(4)</td><td width="15%" class="tabledata" >151.</td></tr><tr><td width="40%" class="tabledata" >O2A&#8212;H2OA&#183;&#183;&#183;N2A</td><td width="15%" class="tabledata" >0.85&#160;(4)</td><td width="15%" class="tabledata" >1.79&#160;(4)</td><td width="15%" class="tabledata" >2.578&#160;(4)</td><td width="15%" class="tabledata" >154&#160;(4)</td></tr><tr><td width="40%" class="tabledata" >O1A&#8212;H1OA&#183;&#183;&#183;N1A</td><td width="15%" class="tabledata" >0.79&#160;(5)</td><td width="15%" class="tabledata" >1.85&#160;(5)</td><td width="15%" class="tabledata" >2.572&#160;(4)</td><td width="15%" class="tabledata" >153&#160;(4)</td></tr><tr><td width="40%" class="tabledata" >O2B&#8212;H2OB&#183;&#183;&#183;N2B</td><td width="15%" class="tabledata" >0.73&#160;(5)</td><td width="15%" class="tabledata" >1.94&#160;(5)</td><td width="15%" class="tabledata" >2.586&#160;(4)</td><td width="15%" class="tabledata" >149&#160;(5)</td></tr><tr><td width="40%" class="tabledata" >C8A&#8212;H8AA&#183;&#183;&#183;N2A</td><td width="15%" class="tabledata" >0.99</td><td width="15%" class="tabledata" >2.58</td><td width="15%" class="tabledata" >2.960&#160;(4)</td><td width="15%" class="tabledata" >103.</td></tr><tr><td width="40%" class="tabledata" >C8B&#8212;H8BA&#183;&#183;&#183;N2B</td><td width="15%" class="tabledata" >0.99</td><td width="15%" class="tabledata" >2.60</td><td width="15%" class="tabledata" >2.966&#160;(4)</td><td width="15%" class="tabledata" >102.</td></tr><tr><td width="40%" class="tabledata" >C16B&#8212;H16B&#183;&#183;&#183;O2B<sup>i</sup></td><td width="15%" class="tabledata" >0.95</td><td width="15%" class="tabledata" >2.58</td><td width="15%" class="tabledata" >3.290&#160;(5)</td><td width="15%" class="tabledata" >131.</td></tr><tr><td width="40%" class="tabledata" >C19A&#8212;H19B&#183;&#183;&#183;N1A</td><td width="15%" class="tabledata" >0.98</td><td width="15%" class="tabledata" >2.58</td><td width="15%" class="tabledata" >2.918&#160;(4)</td><td width="15%" class="tabledata" >100.</td></tr><tr><td width="40%" class="tabledata" >C19A&#8212;H19C&#183;&#183;&#183;N2A</td><td width="15%" class="tabledata" >0.98</td><td width="15%" class="tabledata" >2.58</td><td width="15%" class="tabledata" >2.933&#160;(5)</td><td width="15%" class="tabledata" >101.</td></tr><tr><td width="40%" class="tabledata" >C19B&#8212;H19F&#183;&#183;&#183;N1B</td><td width="15%" class="tabledata" >0.98</td><td width="15%" class="tabledata" >2.60</td><td width="15%" class="tabledata" >2.926&#160;(5)</td><td width="15%" class="tabledata" >100.</td></tr><tr><td width="40%" class="tabledata" >C7B&#8212;H7BA&#183;&#183;&#183;Cg1<sup>ii</sup></td><td width="15%" class="tabledata" >0.95</td><td width="15%" class="tabledata" >2.96</td><td width="15%" class="tabledata" >3.571&#160;(4)</td><td width="15%" class="tabledata" >123.</td></tr><tr><td width="40%" class="tabledata" >C18B&#8212;H18D&#183;&#183;&#183;Cg2<sup>iii</sup></td><td width="15%" class="tabledata" >0.98</td><td width="15%" class="tabledata" >2.77</td><td width="15%" class="tabledata" >3.652&#160;(4)</td><td width="15%" class="tabledata" >151.</td></tr></table><table style="table-layout:fixed" width="100%" class="noborder"><tr><td class="tabledata" >Symmetry codes: (i) &#8722;<i>x</i>, &#8722;<i>y</i>+1, &#8722;<i>z</i>; (ii) <i>x</i>, <i>y</i>&#8722;1, <i>z</i>; (iii) <i>x</i>, &#8722;<i>y</i>&#8722;1, <i>z</i>&#8722;1/2.</td></tr></table>
    334. 

  334. </div>
    335. 

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    336. 

  336. 

  337. <div class="tablewraphbondsshort">
    338. 

  338. <a name="hydrogen-bondgeometry1"></a> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br />Hydrogen-bond geometry (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    339. 

  339. <colgroup span="5">
    340. 

  340. <col width="40%"></col>
    341. 

  341. <col width="15%"></col>
    342. 

  342. <col width="15%"></col>
    343. 

  343. <col width="15%"></col>
    344. 

  344. <col width="15%"></col>
    345. 

  345. </colgroup>
    346. 

  346. <tr><td width="40%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H</td><td width="15%" class="tabledata" >H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td></tr><tr><td width="40%" class="tabledata" >O1B&#8212;H1OB&#183;&#183;&#183;N1B</td><td width="15%" class="tabledata" >0.85</td><td width="15%" class="tabledata" >1.81</td><td width="15%" class="tabledata" >2.580&#160;(4)</td><td width="15%" class="tabledata" >151.</td></tr><tr><td width="40%" class="tabledata" >O2A&#8212;H2OA&#183;&#183;&#183;N2A</td><td width="15%" class="tabledata" >0.85&#160;(4)</td><td width="15%" class="tabledata" >1.79&#160;(4)</td><td width="15%" class="tabledata" >2.578&#160;(4)</td><td width="15%" class="tabledata" >154&#160;(4)</td></tr><tr><td width="40%" class="tabledata" >O1A&#8212;H1OA&#183;&#183;&#183;N1A</td><td width="15%" class="tabledata" >0.79&#160;(5)</td><td width="15%" class="tabledata" >1.85&#160;(5)</td><td width="15%" class="tabledata" >2.572&#160;(4)</td><td width="15%" class="tabledata" >153&#160;(4)</td></tr><tr><td width="40%" class="tabledata" >O2B&#8212;H2OB&#183;&#183;&#183;N2B</td><td width="15%" class="tabledata" >0.73&#160;(5)</td><td width="15%" class="tabledata" >1.94&#160;(5)</td><td width="15%" class="tabledata" >2.586&#160;(4)</td><td width="15%" class="tabledata" >149&#160;(5)</td></tr><tr><td width="40%" class="tabledata" >C8A&#8212;H8AA&#183;&#183;&#183;N2A</td><td width="15%" class="tabledata" >0.99</td><td width="15%" class="tabledata" >2.58</td><td width="15%" class="tabledata" >2.960&#160;(4)</td><td width="15%" class="tabledata" >103.</td></tr><tr><td width="40%" class="tabledata" >C8B&#8212;H8BA&#183;&#183;&#183;N2B</td><td width="15%" class="tabledata" >0.99</td><td width="15%" class="tabledata" >2.60</td><td width="15%" class="tabledata" >2.966&#160;(4)</td><td width="15%" class="tabledata" >102.</td></tr><tr><td width="40%" class="tabledata" >C16B&#8212;H16B&#183;&#183;&#183;O2B<sup>i</sup></td><td width="15%" class="tabledata" >0.95</td><td width="15%" class="tabledata" >2.58</td><td width="15%" class="tabledata" >3.290&#160;(5)</td><td width="15%" class="tabledata" >131.</td></tr><tr><td width="40%" class="tabledata" >C19A&#8212;H19B&#183;&#183;&#183;N1A</td><td width="15%" class="tabledata" >0.98</td><td width="15%" class="tabledata" >2.58</td><td width="15%" class="tabledata" >2.918&#160;(4)</td><td width="15%" class="tabledata" >100.</td></tr><tr><td width="40%" class="tabledata" >C19A&#8212;H19C&#183;&#183;&#183;N2A</td><td width="15%" class="tabledata" >0.98</td><td width="15%" class="tabledata" >2.58</td><td width="15%" class="tabledata" >2.933&#160;(5)</td><td width="15%" class="tabledata" >101.</td></tr><tr><td width="40%" class="tabledata" >C19B&#8212;H19F&#183;&#183;&#183;N1B</td><td width="15%" class="tabledata" >0.98</td><td width="15%" class="tabledata" >2.60</td><td width="15%" class="tabledata" >2.926&#160;(5)</td><td width="15%" class="tabledata" >100.</td></tr><tr><td width="40%" class="tabledata" >C7B&#8212;H7BA&#183;&#183;&#183;Cg1<sup>ii</sup></td><td width="15%" class="tabledata" >0.95</td><td width="15%" class="tabledata" >2.96</td><td width="15%" class="tabledata" >3.571&#160;(4)</td><td width="15%" class="tabledata" >123.</td></tr><tr><td width="40%" class="tabledata" >C18B&#8212;H18D&#183;&#183;&#183;Cg2<sup>iii</sup></td><td width="15%" class="tabledata" >0.98</td><td width="15%" class="tabledata" >2.77</td><td width="15%" class="tabledata" >3.652&#160;(4)</td><td width="15%" class="tabledata" >151.</td></tr></table><table style="table-layout:fixed" width="100%" class="noborder"><tr><td class="tabledata" >Symmetry codes: (i) &#8722;<i>x</i>, &#8722;<i>y</i>+1, &#8722;<i>z</i>; (ii) <i>x</i>, <i>y</i>&#8722;1, <i>z</i>; (iii) <i>x</i>, &#8722;<i>y</i>&#8722;1, <i>z</i>&#8722;1/2.</td></tr></table>
    347. 

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    348. 

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    349. 

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    351. 

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    352. 

  352. <div class="acknowledgements">
    353. 

  353. <a name="acknowledgements"></a>
    354. 

  354. <div class="heading2">
    355. 

  355. Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    356. 

  356. </div>
    357. 

  357. <!-- endheading2div --><p>HKF and RK thank the Malaysian Government and Universiti Sains Malaysia for the
    358. 

  358. Science Fund (grant No. 305/PFIZIK/613312). RK thanks Universiti Sains
    359. 

  359. Malaysia for an award of a post-doctoral research fellowship. HK thanks PNU
    360. 

  360. for financial support.</p>
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  361. </div>
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