/download/fba0c2fd-79fa-4817-8f50-9d9bca0a07ab/bi2359.html

https://bitbucket.org/petermr/crystaleyetestdata · HTML · 327 lines · 261 code · 36 blank · 30 comment · 0 complexity · 380107a77a55f522b167debdfbf6add1 MD5 · raw file

Large files are truncated click here to view the full file

    

  1. <!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN"
    2. 

  2.        "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd"><html>
    3. 

  3. <head>
    4. 

  4. <title>(IUCr) Crystallography Journals Online - supplementary material</title>
    5. 

  5. <meta name="copyright" content="&#169; International Union of Crystallography 2009" />
    6. 

  6. <style type="text/css">
    7. 

  7. 	
    8. 

  8.          <!--/* <![CDATA[ */
    9. 

  9. 	  a {color:#000066; text-decoration: none;}
    10. 

  10. 	  a:hover {color:#000000; text-decoration: underline;}
    11. 

  11.           .bluetable {border: 2px solid #99ccff;}
    12. 

  12.           .openurllink {position: absolute; right: 1.0em;} 
    13. 

  13.           h1, h2, h3 {margin-top: 0em; margin-bottom: 0.5em;padding: 0em;}
    14. 

  14.          /* ]]> */-->
    15. 

  15. </style>
    16. 

  16. <script language="JavaScript" src="http://journals.iucr.org/javascript/scripts.js" type="text/javascript" ></script><script type="text/javascript">
    17. 

  17. var gaJsHost = (("https:" ==
    18. 

  18. document.location.protocol) ? "https://ssl." : "http://www.");
    19. 

  19. document.write(unescape("%3Cscript src='" + gaJsHost
    20. 

  20. + "google-analytics.com/ga.js' type='text/javascript'%3E%3C/script%3E"));
    21. 

  21. </script>
    22. 

  22. <script type="text/javascript">
    23. 

  23. var pageTracker = _gat._getTracker("UA-187984-3");
    24. 

  24. pageTracker._trackPageview();
    25. 

  25. </script><link href="../../../../../styles/publcif.css" rel="stylesheet" type="text/css" /></head>
    26. 

  26. <body bgcolor="#FFFFFF" text="#000000" >
    27. 

  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="./bi2359.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2359sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2359sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./bi2359Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./bi2359sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./bi2359checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=dichloro%20or%20(hexaazatetracyclo%20and%20triaconta)%20or%20nonaene%20or%20diol%20or%20nitrato%20or%20europium&amp;from=bi2359" ><img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0" /></a>&nbsp;<a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0" /></a></div><p class="scheme"><img src="./bi2359contents.gif" alt="bi2359 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2009). E<b>65</b>, m614&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536809013440">doi:10.1107/S1600536809013440</a></font> ]</p></div>
    28. 

  28. <h3>[13,27-Dichloro-3,6,9,17,20,23-hexaazatetracyclo[23.3.1.1<span class="sup"><sup>11,15</sup></span>.0<span class="sup"><sup>2,6</sup></span>]triaconta-1(29),9,11,13,15(30),16,23,25,27-nonaene-29,30-diol-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif" /><span class="sup"><sup>5</sup></span><span class="it"><i>N</i></span><span class="sup"><sup>17</sup></span>,<span class="it"><i>N</i></span><span class="sup"><sup>20</sup></span>,<span class="it"><i>N</i></span><span class="sup"><sup>23</sup></span>,<span class="it"><i>O</i></span><span class="sup"><sup>29</sup></span>,<span class="it"><i>O</i></span><span class="sup"><sup>30</sup></span>]bis(nitrato-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif" /><span class="sup"><sup>2</sup></span><span class="it"><i>O</i></span>,<span class="it"><i>O</i></span>')europium(III) nitrate methanol hemisolvate</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Yue,%20X.-L.">X.-L.  Yue</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 title compound, [Eu<span class="sup"><sup>III</sup></span>(NO<span class="inf"><sub>3</sub></span>)<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>24</sub></span>H<span class="inf"><sub>28</sub></span>Cl<span class="inf"><sub>2</sub></span>N<span class="inf"><sub>6</sub></span>O<span class="inf"><sub>2</sub></span>)]NO<span class="inf"><sub>3</sub></span>&middot;0.5CH<span class="inf"><sub>3</sub></span>OH, is isostructural with the Gd<span class="sup"><sup>III</sup></span> and Ho<span class="sup"><sup>III</sup></span> complexes of the analogous macrocyclic ligand, with both Cl atoms replaced by methyl groups. The Eu atom exhibits a nine-coordinate distorted tricapped trigonal-prismatic coordination geometry. The methanol solvent molecule is disordered about a twofold rotation axis with occupancies of 0.543&nbsp;(12):0.457&nbsp;(12).</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">[13,27-Dichloro-3,6,9,17,20,23-
    49. 

  49. hexaazatetracyclo[23.3.1.1<sup>11,15</sup>.0<sup>2,6</sup>]triaconta-
    50. 

  50. 1(29),9,11,13,15&#160;(30),16,23,25,27-nonaene-29,30-diol-
    51. 

  51. <span style="font-family:Times">&#954;</span><sup>5</sup><i>N</i><sup>17</sup>,<i>N</i><sup>20</sup>,<i>N</i><sup>23</sup>,<i>O</i><sup>29</sup>,<i>O</i><sup>30</sup>]
    52. 

  52. bis(nitrato-<span style="font-family:Times">&#954;</span><sup>2</sup><i>O</i>,<i>O</i>')europium(III) nitrate methanol hemisolvate </a><ul>
    53. 

  53. <li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
    54. 

  54. <li><a title="Data collection" href="#datacollection1">Data collection</a></li>
    55. 

  55. <li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
    56. 

  56. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    57. 

  57. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
    58. 

  58. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    59. 

  59. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    60. 

  60. </ul></li>
    61. 

  61. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    62. 

  62. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    63. 

  63. </ul>
    64. 

  64. </div>
    65. 

  65. <!-- endcontentslistdiv -->
    66. 

  66. 

  67. <div class="comment">
    68. 

  68. <a name="comment"></a>
    69. 

  69. <div class="heading2">
    70. 

  70. Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    71. 

  71. </div>
    72. 

  72. <!-- endheading2div --><p>Lanthanide macrocyclic complexes have received attention on account of their
    73. 

  73. many valuable applications, for example as fluorescent probes in biological
    74. 

  74. systems and as new luminescent materials (Bunzli &amp; Piguet, 2002;
    75. 

  75. Alexander,
    76. 

  76. 1995). Generally, the synthesis of lanthanide macrocyclic complexes is
    77. 

  77. carried
    78. 

  78. out by one-step condensation in the presence of a suitable lanthanide ion
    79. 

  79. which acts as a template for the macrocycle formation.</p><p>Recently, Hu <i>et al.</i> have reported the crystal structures of Gd<sup>III</sup>,
    80. 

  80. Ho<sup>III</sup> and Lu<sup>III</sup> complexes with the macrocyclic ligand derived from
    81. 

  81. 2,6-diformyl-4-methylphenol and 1,5-diamino-3-azapentane (Hu, Chen, Qiu &amp; Pan,
    82. 

  82. 2007; Hu, Qiu, Yuan &amp; Pan, 2007; Hu, Qiu, Zhao &amp; Pan,
    83. 

  83. 2007). Herein we report
    84. 

  84. a new Eu<sup>III</sup> analogue, synthesized by the same method using
    85. 

  85. 2,6-diformyl-4-chlorophenol instead of 2,6-diformyl-4-methylphenol. The
    86. 

  86. compound is isostructural with the previously reported Gd<sup>III</sup> and Ho<sup>III</sup>
    87. 

  87. complexes.</p>
    88. 

  88. </div>
    89. 

  89. <!-- endcommentdiv -->
    90. 

  90. 

  91. 

  92. <div class="relatedliterature">
    93. 

  93. <a name="relatedliterature"></a>
    94. 

  94. <div class="heading2">
    95. 

  95. Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    96. 

  96. </div>
    97. 

  97. <!-- endheading2div --><p>For applications of macrocyclic lanthanide complexes, see: Alexander
    98. 

  98. (1995);
    99. 

  99. Bunzli &amp; Piguet (2002). For related structures, see: Hu, Chen <i>et
    100. 

  100. al</i>.
    101. 

  101. (2007); Hu, Qiu, Yuan &amp; Pan (2007); Hu, Qiu, Zhao &amp; Pan
    102. 

  102. (2007).</p>
    103. 

  103. </div>
    104. 

  104. <!-- endrelatedliteraturediv -->
    105. 

  105. 

  106. 

  107. <div class="experimental">
    108. 

  108. <a name="experimental"></a>
    109. 

  109. <div class="heading2">
    110. 

  110. Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    111. 

  111. </div>
    112. 

  112. <!-- endheading2div --><p>1,5-Diamino-3-azapentane (1 mmol) was added dropwise to a methanolic solution
    113. 

  113. (20 ml) of 2,6-diformyl-4-chlorophenol (1 mmol) and Eu(NO<sub>3</sub>)<sub>3</sub>.6H<sub>2</sub>O (0.5 mmol). After refluxing for 5 h, the solvent was removed and the resulting
    114. 

  114. yellow solid was recrystallized from CH<sub>3</sub>CN to yield yellow block crystals.</p>
    115. 

  115. </div>
    116. 

  116. <!-- endexperimentaldiv -->
    117. 

  117. 

  118. 

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

  120. <a name="refinement"></a>
    121. 

  121. <div class="heading2">
    122. 

  122. Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    123. 

  123. </div>
    124. 

  124. <!-- endheading2div --><p>All carbon-bound H atoms were generated geometrically (C&#8212;H = 0.93&#8211;0.97 &#197;)
    125. 

  125. and included in the refinement as riding with <i>U</i><sub>iso</sub>(H) = 1.2 or
    126. 

  126. 1.5<i>U</i><sub>eq</sub>(C). The H atoms of the N&#8212;H group and methanol molecule were
    127. 

  127. located in difference Fourier maps. The former was refined freely, while the
    128. 

  128. latter was constrained to ride on the O atom with <i>U</i><sub>iso</sub>(H) =
    129. 

  129. 1.5<i>U</i><sub>eq</sub>(O). Atoms O10 and O11 in the uncoordinated nitrate and O8 in
    130. 

  130. the coordinate nitrate are modelled as disordered. The N&#8212;O distances
    131. 

  131. were restrained to be comparable within the two disorder components (with
    132. 

  132. s.u. 0.005 &#197;) and the displacement parameters of the disordered atoms were
    133. 

  133. restrained to approximate isotropic behaviour. The C&#8212;O distance of the
    134. 

  134. methanol molecule was restrained to 1.40&#160;(1) &#197;.</p>
    135. 

  135. </div>
    136. 

  136. <!-- endrefinementdiv -->
    137. 

  137. 

  138. 

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

  140. <a name="computingdetails"></a>
    141. 

  141. <div class="heading2">
    142. 

  142. Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    143. 

  143. </div>
    144. 

  144. <!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 2000); cell refinement: <i>SAINT</i> (Bruker, 2000); data reduction: <i>SAINT</i> (Bruker, 2000); program(s) used to solve structure: <i>SHELXTL</i> (Sheldrick, 2008); program(s) used to refine structure: <i>SHELXTL</i> (Sheldrick, 2008); molecular graphics: <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
    145. 

  145. </div>
    146. 

  146. <!-- endcomputingdetailsdiv -->
    147. 

  147. 

  148. 

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

  150. <a href="./bi2359scheme1.gif"></a>
    151. 

  151. </div>
    152. 

  152. <!-- endschemesdiv -->
    153. 

  153. 

  154. <div class="figures">
    155. 

  155. 

  156. <div class="tablewrap">
    157. 

  157. <a name="figures"></a>
    158. 

  158. <div class="heading2">
    159. 

  159. Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    160. 

  160. </div>
    161. 

  161. <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
    162. 

  162. <colgroup span="2">
    163. 

  163. <col width="110"></col>
    164. 

  164. <col></col>
    165. 

  165. </colgroup>
    166. 

  166. <tr><td class="nodecs" align="center" width="110">
    167. 

  167. <a href="./bi2359fig1.html"><img width="100" src="./bi2359fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
    168. 

  168. </td><td class="nodecs" valign="middle" >
    169. 

  169. <font size="2">Fig. 1.  Molecular strucure with displacement ellipsoids drawn at the 30% probability
    170. 

  170. level. H atoms are omitted.</font>
    171. 

  171. </td></tr>
    172. 

  172. <tr><td class="nodecs" align="center" width="110">
    173. 

  173. <a href="./bi2359fig2.html"><img width="100" src="./bi2359fig2thm.gif" alt="[Figure 2]" align="middle"/></a>
    174. 

  174. </td><td class="nodecs" valign="middle" >
    175. 

  175. <font size="2">Fig. 2.  Coordination polyhedron around the Eu<sup>III</sup> atom.</font>
    176. 

  176. </td></tr>
    177. 

  177. </table>
    178. 

  178. </div>
    179. 

  179. 

  180. </div>
    181. 

  181. <!-- endfiguresdiv -->
    182. 

  182. 

  183. <div class="datablock1">
    184. 

  184. 

  185. 

  186. <div class="heading2">
    187. 

  187. <a name="chemicalname1"></a>[13,27-Dichloro-3,6,9,17,20,23-
    188. 

  188. hexaazatetracyclo[23.3.1.1<sup>11,15</sup>.0<sup>2,6</sup>]triaconta-
    189. 

  189. 1(29),9,11,13,15&#160;(30),16,23,25,27-nonaene-29,30-diol-
    190. 

  190. <span style="font-family:Times">&#954;</span><sup>5</sup><i>N</i><sup>17</sup>,<i>N</i><sup>20</sup>,<i>N</i><sup>23</sup>,<i>O</i><sup>29</sup>,<i>O</i><sup>30</sup>]
    191. 

  191. bis(nitrato-<span style="font-family:Times">&#954;</span><sup>2</sup><i>O</i>,<i>O</i>')europium(III) nitrate methanol hemisolvate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    192. 

  192. </div>
    193. 

  193. <!-- endheading2div -->
    194. 

  194. 

  195. 

  196. <div class="tablewrapcrystaldatalong">
    197. 

  197. <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">
    198. 

  198. <colgroup span="2">
    199. 

  199. <col width="50%"></col>
    200. 

  200. <col width="50%"></col>
    201. 

  201. </colgroup>
    202. 

  202. <tr><td width="50%" class="tabledata" >[Eu(NO<sub>3</sub>)<sub>2</sub>(C<sub>24</sub>H<sub>28</sub>Cl<sub>2</sub>N<sub>6</sub>O<sub>2</sub>)]NO<sub>3</sub>&#183;0.5CH<sub>4</sub>O</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 3432</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 857.44</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.728 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 <br /><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 8071 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 23.7371 (16) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 2.6&#8211;27.9&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 14.3327 (10) &#197;</td><td width="50%" class="tabledata" >&#181; = 2.14 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 19.3880 (13) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 91.804 (1)&#186;</td><td width="50%" class="tabledata" >Block, yellow</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 6592.9 (8)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.30 &#215; 0.22 &#215; 0.20 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 8</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    203. 

  203. </div>
    204. 

  204. <!-- endtablewrapcrystaldatalongdiv -->
    205. 

  205. 

  206. <div class="tablewrapdatacollectionlong">
    207. 

  207. <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">
    208. 

  208. <colgroup span="2">
    209. 

  209. <col width="50%"></col>
    210. 

  210. <col width="50%"></col>
    211. 

  211. </colgroup>
    212. 

  212. <tr><td width="50%" class="tabledata" >Bruker SMART CCD  <br />diffractometer</td><td width="50%" class="tabledata" >6469 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: sealed tube</td><td width="50%" class="tabledata" >5337 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Monochromator: graphite</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.016</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 293 K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 26.0&#186;</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#966;</span> and <span style="font-family:Times">&#969;</span> scans</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>min</sub> = 2.0&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2000)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>28&#8594;29</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.58, <i>T</i><sub>max</sub> = 0.66</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>13&#8594;17</td></tr><tr><td width="50%" class="tabledata" >18638 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>16&#8594;23</td></tr></table><!-- endtabledatatable -->
    213. 

  213. </div>
    214. 

  214. <!-- endtablewrapdatacollectionlongdiv -->
    215. 

  215. 

  216. <div class="tablewraprefinementdatalong">
    217. 

  217. <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">
    218. 

  218. <colgroup span="2">
    219. 

  219. <col width="50%"></col>
    220. 

  220. <col width="50%"></col>
    221. 

  221. </colgroup>
    222. 

  222. <tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.032</td><td width="50%" class="tabledata" >H atoms treated by a mixture of<br /> independent and constrained refinement</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.088</td><td width="50%" class="tabledata" >&#160;   <i>w</i> = 1/[<span style="font-family:Times">&#963;</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0424<i>P</i>)<sup>2</sup> + 14.6115<i>P</i>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.02</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> = 0.001</td></tr><tr><td width="50%" class="tabledata" >6469 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 1.37 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >453 parameters</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.81 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >62 restraints</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    223. 

  223. </div>
    224. 

  224. <!-- endtablewraprefinementdatalongdiv -->
    225. 

  225. 

  226. <div class="tablewrapcrystaldatashort">
    227. 

  227. <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">
    228. 

  228. <colgroup span="2">
    229. 

  229. <col width="50%"></col>
    230. 

  230. <col width="50%"></col>
    231. 

  231. </colgroup>
    232. 

  232. <tr><td width="50%" class="tabledata" >[Eu(NO<sub>3</sub>)<sub>2</sub>(C<sub>24</sub>H<sub>28</sub>Cl<sub>2</sub>N<sub>6</sub>O<sub>2</sub>)]NO<sub>3</sub>&#183;0.5CH<sub>4</sub>O</td><td width="50%" class="tabledata" ><i>V</i> = 6592.9 (8)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 857.44</td><td width="50%" class="tabledata" ><i>Z</i> = 8</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></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 23.7371 (16) &#197;</td><td width="50%" class="tabledata" >&#181; = 2.14 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 14.3327 (10) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 19.3880 (13) &#197;</td><td width="50%" class="tabledata" >0.30 &#215; 0.22 &#215; 0.20 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 91.804 (1)&#186;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    233. 

  233. </div>
    234. 

  234. <!-- endtablewrapcrystaldatashortdiv -->
    235. 

  235. 

  236. <div class="tablewrapdatacollectionshort">
    237. 

  237. <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">
    238. 

  238. <colgroup span="2">
    239. 

  239. <col width="50%"></col>
    240. 

  240. <col width="50%"></col>
    241. 

  241. </colgroup>
    242. 

  242. <tr><td width="50%" class="tabledata" >Bruker SMART CCD  <br />diffractometer</td><td width="50%" class="tabledata" >6469 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2000)</td><td width="50%" class="tabledata" >5337 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> = 0.58, <i>T</i><sub>max</sub> = 0.66</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.016</td></tr><tr><td width="50%" class="tabledata" >18638 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    243. 

  243. </div>
    244. 

  244. <!-- endtablewrapdatacollectionshortdiv -->
    245. 

  245. 

  246. <div class="tablewraprefinementdatashort">
    247. 

  247. <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">
    248. 

  248. <colgroup span="2">
    249. 

  249. <col width="50%"></col>
    250. 

  250. <col width="50%"></col>
    251. 

  251. </colgroup>
    252. 

  252. <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>)] = 0.032</td><td width="50%" class="tabledata" >62 restraints</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.088</td><td width="50%" class="tabledata" >H atoms treated by a mixture of<br /> independent and constrained refinement</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.02</td><td width="50%" class="tabledata" >&#160;   <i>w</i> = 1/[<span style="font-family:Times">&#963;</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0424<i>P</i>)<sup>2</sup> + 14.6115<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" >6469 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 1.37 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >453 parameters</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.81 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr></table><!-- endtabledatatable -->
    253. 

  253. </div>
    254. 

  254. <!-- endtablewraprefinementdatashortdiv -->
    255. 

  255. <div class="specialdetails">
    256. 

  256. 

  257. <div class="tablewrap">
    258. 

  258. <a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    259. 

  259. <table style="table-layout:fixed" width="100%" class="tabledata">
    260. 

  260. <tr><td class="tabledata"><p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
    261. 

  261. are estimated using the full covariance matrix. The cell e.s.d.'s are taken
    262. 

  262. into account individually in the estimation of e.s.d.'s in distances, angles
    263. 

  263. and torsion angles; correlations between e.s.d.'s in cell parameters are only
    264. 

  264. used when they are defined by crystal symmetry. An approximate (isotropic)
    265. 

  265. treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    266. 

  266. planes.</p></td></tr>
    267. 

  267. <tr><td class="tabledata"><p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against ALL reflections. The weighted <i>R</i>-factor
    268. 

  268. <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
    269. 

  269. <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
    270. 

  270. negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
    271. 

  271. <span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
    272. 

  272. and is not relevant to the choice of reflections for refinement.
    273. 

  273. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
    274. 

  274. as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
    275. 

  275. even larger.</p></td></tr></table>
    276. 

  276. </div>
    277. 

  277. 

  278. </div>
    279. 

  279. <!-- endspecialdetailsdiv -->
    280. 

  280. 

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

  282. <a name="fractionalatomiccoordinates1"></a> <span class="heading3">Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>x</i></td><td class="tabledata" ><i>y</i></td><td class="tabledata" ><i>z</i></td><td class="tabledata" ><i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td><td class="tabledata" >Occ. (&lt;1)</td></tr><tr><td class="tabledata" >Eu1</td><td class="tabledata" >0.132267 (7)</td><td class="tabledata" >0.505891 (12)</td><td class="tabledata" >0.114103 (11)</td><td class="tabledata" >0.04946 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.09862 (5)</td><td class="tabledata" >0.87749 (10)</td><td class="tabledata" >0.19253 (8)</td><td class="tabledata" >0.0924 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl2</td><td class="tabledata" >0.44821 (4)</td><td class="tabledata" >0.56791 (11)</td><td class="tabledata" >0.04485 (7)</td><td class="tabledata" >0.0868 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.02753 (14)</td><td class="tabledata" >0.4948 (2)</td><td class="tabledata" >0.1406 (2)</td><td class="tabledata" >0.0578 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.08955 (15)</td><td class="tabledata" >0.3511 (3)</td><td class="tabledata" >0.0744 (2)</td><td class="tabledata" >0.0720 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2</td><td class="tabledata" >0.1009</td><td class="tabledata" >0.3075</td><td class="tabledata" >0.1060</td><td class="tabledata" >0.086*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N3</td><td class="tabledata" >0.20067 (15)</td><td class="tabledata" >0.3992 (3)</td><td class="tabledata" >0.0512 (2)</td><td class="tabledata" >0.0682 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N4</td><td class="tabledata" >0.24192 (12)</td><td class="tabledata" >0.7536 (2)</td><td class="tabledata" >0.16799 (16)</td><td class="tabledata" >0.0532 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N5</td><td class="tabledata" >0.25996 (14)</td><td class="tabledata" >0.6549 (3)</td><td class="tabledata" >0.25521 (17)</td><td class="tabledata" >0.0677 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5A</td><td class="tabledata" >0.2367</td><td class="tabledata" >0.6078</td><td class="tabledata" >0.2429</td><td class="tabledata" >0.081*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5B</td><td class="tabledata" >0.2859</td><td class="tabledata" >0.6335</td><td class="tabledata" >0.2862</td><td class="tabledata" >0.081*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N6</td><td class="tabledata" >0.14960 (12)</td><td class="tabledata" >0.8091 (2)</td><td class="tabledata" >0.09364 (17)</td><td class="tabledata" >0.0500 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6</td><td class="tabledata" >0.1482 (19)</td><td class="tabledata" >0.750 (4)</td><td class="tabledata" >0.093 (2)</td><td class="tabledata" >0.075 (15)*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.22095 (10)</td><td class="tabledata" >0.5406 (2)</td><td class="tabledata" >0.15231 (14)</td><td class="tabledata" >0.0581 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.09634 (10)</td><td class="tabledata" >0.65382 (18)</td><td class="tabledata" >0.12070 (15)</td><td class="tabledata" >0.0543 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.05213 (14)</td><td class="tabledata" >0.7012 (3)</td><td class="tabledata" >0.13456 (18)</td><td class="tabledata" >0.0448 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.05371 (14)</td><td class="tabledata" >0.7998 (3)</td><td class="tabledata" >0.13119 (19)</td><td class="tabledata" >0.0479 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.00702 (16)</td><td class="tabledata" >0.8538 (3)</td><td class="tabledata" >0.1483 (2)</td><td class="tabledata" >0.0576 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3</td><td class="tabledata" >0.0087</td><td class="tabledata" >0.9186</td><td class="tabledata" >0.1459</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.04138 (16)</td><td class="tabledata" >0.8101 (3)</td><td class="tabledata" >0.1685 (2)</td><td class="tabledata" >0.0602 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.04490 (15)</td><td class="tabledata" >0.7141 (3)</td><td class="tabledata" >0.1701 (2)</td><td class="tabledata" >0.0584 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0783</td><td class="tabledata" >0.6861</td><td class="tabledata" >0.1831</td><td class="tabledata" >0.070*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.00017 (14)</td><td class="tabledata" >0.6583 (3)</td><td class="tabledata" >0.15280 (19)</td><td class="tabledata" >0.0497 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00850 (15)</td><td class="tabledata" >0.5575 (3)</td><td class="tabledata" >0.1519 (2)</td><td class="tabledata" >0.0576 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0447</td><td class="tabledata" >0.5370</td><td class="tabledata" >0.1607</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.00742 (19)</td><td class="tabledata" >0.3978 (3)</td><td class="tabledata" >0.1386 (3)</td><td class="tabledata" >0.0761 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0334</td><td class="tabledata" >0.3967</td><td class="tabledata" >0.1393</td><td class="tabledata" >0.091*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8B</td><td class="tabledata" >0.0221</td><td class="tabledata" >0.3642</td><td class="tabledata" >0.1787</td><td class="tabledata" >0.091*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.02697 (18)</td><td class="tabledata" >0.3523 (3)</td><td class="tabledata" >0.0740 (3)</td><td class="tabledata" >0.0811 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" >0.0127</td><td class="tabledata" >0.2889</td><td class="tabledata" >0.0712</td><td class="tabledata" >0.097*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" >0.0126</td><td class="tabledata" >0.3864</td><td class="tabledata" >0.0340</td><td class="tabledata" >0.097*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.1133 (2)</td><td class="tabledata" >0.3240 (4)</td><td class="tabledata" >0.0092 (3)</td><td class="tabledata" >0.0850 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" >0.1036</td><td class="tabledata" >0.3703</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0257</td><td class="tabledata" >0.102*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" >0.0974</td><td class="tabledata" >0.2647</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0056</td><td class="tabledata" >0.102*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.1762 (2)</td><td class="tabledata" >0.3157 (4)</td><td class="tabledata" >0.0168 (3)</td><td class="tabledata" >0.0911 (17)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" >0.1858</td><td class="tabledata" >0.2606</td><td class="tabledata" >0.0437</td><td class="tabledata" >0.109*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11B</td><td class="tabledata" >0.1921</td><td class="tabledata" >0.3087</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0284</td><td class="tabledata" >0.109*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.25325 (19)</td><td class="tabledata" >0.4135 (3)</td><td class="tabledata" >0.0422 (3)</td><td class="tabledata" >0.0697 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12</td><td class="tabledata" >0.2708</td><td class="tabledata" >0.3721</td><td class="tabledata" >0.0128</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.28854 (17)</td><td class="tabledata" >0.4860 (3)</td><td class="tabledata" >0.0720 (2)</td><td class="tabledata" >0.0586 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.34386 (19)</td><td class="tabledata" >0.4933 (3)</td><td class="tabledata" >0.0490 (2)</td><td class="tabledata" >0.0660 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14</td><td class="tabledata" >0.3567</td><td class="tabledata" >0.4506</td><td class="tabledata" >0.0170</td><td class="tabledata" >0.079*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.37933 (16)</td><td class="tabledata" >0.5622 (3)</td><td class="tabledata" >0.0730 (2)</td><td class="tabledata" >0.0625 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.36114 (15)</td><td class="tabledata" >0.6265 (3)</td><td class="tabledata" >0.1197 (2)</td><td class="tabledata" >0.0582 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16</td><td class="tabledata" >0.3852</td><td class="tabledata" >0.6741</td><td class="tabledata" >0.1348</td><td class="tabledata" >0.070*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.30710 (14)</td><td class="tabledata" >0.6210 (3)</td><td class="tabledata" >0.1445 (2)</td><td class="tabledata" >0.0542 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.27015 (14)</td><td class="tabledata" >0.5485 (3)</td><td class="tabledata" >0.1232 (2)</td><td class="tabledata" >0.0520 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.28796 (15)</td><td class="tabledata" >0.6941 (3)</td><td class="tabledata" >0.1932 (2)</td><td class="tabledata" >0.0573 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19</td><td class="tabledata" >0.3201</td><td class="tabledata" >0.7329</td><td class="tabledata" >0.2081</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" >0.2276 (2)</td><td class="tabledata" >0.7336 (4)</td><td class="tabledata" >0.2848 (2)</td><td class="tabledata" >0.0845 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H20A</td><td class="tabledata" >0.2458</td><td class="tabledata" >0.7561</td><td class="tabledata" >0.3271</td><td class="tabledata" >0.101*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H20B</td><td class="tabledata" >0.1894</td><td class="tabledata" >0.7146</td><td class="tabledata" >0.2943</td><td class="tabledata" >0.101*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C21</td><td class="tabledata" >0.22782 (18)</td><td class="tabledata" >0.8080 (4)</td><td class="tabledata" >0.2290 (2)</td><td class="tabledata" >0.0702 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H21A</td><td class="tabledata" >0.1912</td><td class="tabledata" >0.8374</td><td class="tabledata" >0.2232</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H21B</td><td class="tabledata" >0.2560</td><td class="tabledata" >0.8555</td><td class="tabledata" >0.2392</td><td class="tabledata" >0.084*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C22</td><td class="tabledata" >0.25275 (15)</td><td class="tabledata" >0.8039 (3)</td><td class="tabledata" >0.1050 (2)</td><td class="tabledata" >0.0584 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H22A</td><td class="tabledata" >0.2638</td><td class="tabledata" >0.7600</td><td class="tabledata" >0.0698</td><td class="tabledata" >0.070*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H22B</td><td class="tabledata" >0.2839</td><td class="tabledata" >0.8468</td><td class="tabledata" >0.1134</td><td class="tabledata" >0.070*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C23</td><td class="tabledata" >0.20158 (16)</td><td class="tabledata" >0.8584 (3)</td><td class="tabledata" >0.0787 (2)</td><td class="tabledata" >0.0608 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H23A</td><td class="tabledata" >0.2013</td><td class="tabledata" >0.9193</td><td class="tabledata" >0.1004</td><td class="tabledata" >0.073*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H23B</td><td class="tabledata" >0.2038</td><td class="tabledata" >0.8674</td><td class="tabledata" >0.0293</td><td class="tabledata" >0.073*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C24</td><td class="tabledata" >0.10390 (15)</td><td class="tabledata" >0.8487 (3)</td><td class="tabledata" >0.1123 (2)</td><td class="tabledata" >0.0517 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H24</td><td class="tabledata" >0.1032</td><td class="tabledata" >0.9136</td><td class="tabledata" >0.1137</td><td class="tabledata" >0.062*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N7</td><td class="tabledata" >0.12585 (13)</td><td class="tabledata" >0.6082 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.01481 (18)</td><td class="tabledata" >0.0570 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.09247 (12)</td><td class="tabledata" >0.5410 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00393 (16)</td><td class="tabledata" >0.0666 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.17132 (10)</td><td class="tabledata" >0.6095 (2)</td><td class="tabledata" >0.02117 (15)</td><td class="tabledata" >0.0602 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O5</td><td class="tabledata" >0.11402 (13)</td><td class="tabledata" >0.6698 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.05529 (18)</td><td class="tabledata" >0.0798 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N8</td><td class="tabledata" >0.14009 (18)</td><td class="tabledata" >0.4670 (5)</td><td class="tabledata" >0.2623 (3)</td><td class="tabledata" >0.0941 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O6</td><td class="tabledata" >0.13883 (15)</td><td class="tabledata" >0.4020 (3)</td><td class="tabledata" >0.2184 (2)</td><td class="tabledata" >0.0917 (12)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O7</td><td class="tabledata" >0.13077 (13)</td><td class="tabledata" >0.5480 (3)</td><td class="tabledata" >0.24185 (17)</td><td class="tabledata" >0.0784 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O8</td><td class="tabledata" >0.1559 (4)</td><td class="tabledata" >0.4690 (9)</td><td class="tabledata" >0.3256 (3)</td><td class="tabledata" >0.099 (2)</td><td class="tabledata" >0.543&#160;(12)</td></tr><tr><td class="tabledata" >O8'</td><td class="tabledata" >0.1383 (5)</td><td class="tabledata" >0.4232 (9)</td><td class="tabledata" >0.3188 (5)</td><td class="tabledata" >0.099 (2)</td><td class="tabledata" >0.457&#160;(12)</td></tr><tr><td class="tabledata" >N9</td><td class="tabledata" >0.36911 (18)</td><td class="tabledata" >0.6104 (3)</td><td class="tabledata" >0.3621 (2)</td><td class="tabledata" >0.0765 (11)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O9</td><td class="tabledata" >0.4091 (2)</td><td class="tabledata" >0.5910 (4)</td><td class="tabledata" >0.3993 (3)</td><td class="tabledata" >0.1301 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O10</td><td class="tabledata" >0.3339 (3)</td><td class="tabledata" >0.5519 (5)</td><td class="tabledata" >0.3452 (4)</td><td class="tabledata" >0.104 (2)</td><td class="tabledata" >0.687&#160;(7)</td></tr><tr><td class="tabledata" >O11</td><td class="tabledata" >0.3656 (3)</td><td class="tabledata" >0.6888 (3)</td><td class="tabledata" >0.3356 (3)</td><td class="tabledata" >0.0957 (17)</td><td class="tabledata" >0.687&#160;(7)</td></tr><tr><td class="tabledata" >O10'</td><td class="tabledata" >0.3531 (7)</td><td class="tabledata" >0.5516 (10)</td><td class="tabledata" >0.3194 (7)</td><td class="tabledata" >0.104 (2)</td><td class="tabledata" >0.313&#160;(7)</td></tr><tr><td class="tabledata" >O11'</td><td class="tabledata" >0.3356 (5)</td><td class="tabledata" >0.6730 (8)</td><td class="tabledata" >0.3750 (7)</td><td class="tabledata" >0.0957 (17)</td><td class="tabledata" >0.313&#160;(7)</td></tr><tr><td class="tabledata" >C1M</td><td class="tabledata" >0.5000</td><td class="tabledata" >0.6209 (14)</td><td class="tabledata" >0.2500</td><td class="tabledata" >0.220 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1MA</td><td class="tabledata" >0.5386</td><td class="tabledata" >0.6246</td><td class="tabledata" >0.2370</td><td class="tabledata" >0.330*</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >H1MB</td><td class="tabledata" >0.4985</td><td class="tabledata" >0.6041</td><td class="tabledata" >0.2978</td><td class="tabledata" >0.330*</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >H1MC</td><td class="tabledata" >0.4808</td><td class="tabledata" >0.5744</td><td class="tabledata" >0.2224</td><td class="tabledata" >0.330*</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >O1M</td><td class="tabledata" >0.4733 (8)</td><td class="tabledata" >0.7024 (13)</td><td class="tabledata" >0.2367 (13)</td><td class="tabledata" >0.295 (11)</td><td class="tabledata" >0.50</td></tr><tr><td class="tabledata" >H1WD</td><td class="tabledata" >0.4442</td><td class="tabledata" >0.7310</td><td class="tabledata" >0.2458</td><td class="tabledata" >0.442*</td><td class="tabledata" >0.50</td></tr></table>
    283. 

  283. </div>
    284. 

  284. <!-- endtablewrapcoordsdiv -->
    285. 

  285. <div class="tablewrapadps">
    286. 

  286. <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" >Eu1</td><td class="tabledata" >0.03538 (11)</td><td class="tabledata" >0.04471 (12)</td><td class="tabledata" >0.06810 (15)</td><td class="tabledata" >0.00163 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00116 (8)</td><td class="tabledata" >0.00535 (8)</td></tr><tr><td class="tabledata" >Cl1</td><td class="tabledata" >0.0600 (7)</td><td class="tabledata" >0.0939 (9)</td><td class="tabledata" >0.1253 (11)</td><td class="tabledata" >0.0351 (6)</td><td class="tabledata" >0.0364 (7)</td><td class="tabledata" >0.0337 (8)</td></tr><tr><td class="tabledata" >Cl2</td><td class="tabledata" >0.0409 (5)</td><td class="tabledata" >0.1263 (11)</td><td class="tabledata" >0.0944 (9)</td><td class="tabledata" >0.0189 (6)</td><td class="tabledata" >0.0194 (5)</td><td class="tabledata" >0.0119 (8)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.0387 (17)</td><td class="tabledata" >0.0527 (19)</td><td class="tabledata" >0.082 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0089 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0029 (16)</td><td class="tabledata" >0.0151 (16)</td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.055 (2)</td><td class="tabledata" >0.052 (2)</td><td class="tabledata" >0.108 (3)</td><td class="tabledata" >0.0004 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.014 (2)</td><td class="tabledata" >0.002 (2)</td></tr><tr><td class="tabledata" >N3</td><td class="tabledata" >0.059 (2)</td><td class="tabledata" >0.055 (2)</td><td class="tabledata" >0.091 (3)</td><td class="tabledata" >0.0117 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0009 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0088 (18)</td></tr><tr><td class="tabledata" >N4</td><td class="tabledata" >0.0346 (15)</td><td class="tabledata" >0.069 (2)</td><td class="tabledata" >0.0562 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0009 (14)</td><td class="tabledata" >0.0057 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0043 (15)</td></tr><tr><td class="tabledata" >N5</td><td class="tabledata" >0.0447 (18)</td><td class="tabledata" >0.104 (3)</td><td class="tabledata" >0.054 (2)</td><td class="tabledata" >0.0002 (18)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0010 (15)</td><td class="tabledata" >0.0061 (19)</td></tr><tr><td class="tabledata" >N6</td><td class="tabledata" >0.0378 (15)</td><td class="tabledata" >0.0477 (19)</td><td class="tabledata" >0.065 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0017 (14)</td><td class="tabledata" >0.0060 (14)</td><td class="tabledata" >0.0057 (15)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0344 (13)</td><td class="tabledata" >0.0762 (19)</td><td class="tabledata" >0.0637 (17)</td><td class="tabledata" >0.0021 (12)</td><td class="tabledata" >0.0033 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0021 (14)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.0368 (13)</td><td class="tabledata" >0.0453…
    287.