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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="./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<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<div class="abstract">
 30<a name="abstract"></a>
 31<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 32</div>
 33<!-- endheading2div --><p>The title compound, [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<!-- endabstractdiv -->
 35
 36
 37
 38
 39
 40<div class="contentslist">
 41<ul>
 42<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
 43<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
 44<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
 45<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
 46<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
 47<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
 48<li><a title="(I)" href="#chemicalname1">[13,27-Dichloro-3,6,9,17,20,23-
 49hexaazatetracyclo[23.3.1.1<sup>11,15</sup>.0<sup>2,6</sup>]triaconta-
 501(29),9,11,13,15&#160;(30),16,23,25,27-nonaene-29,30-diol-
 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>]
 52bis(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<li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
 54<li><a title="Data collection" href="#datacollection1">Data collection</a></li>
 55<li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
 56<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 57<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
 58<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 59<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 60</ul></li>
 61<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 62<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 63</ul>
 64</div>
 65<!-- endcontentslistdiv -->
 66
 67<div class="comment">
 68<a name="comment"></a>
 69<div class="heading2">
 70Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 71</div>
 72<!-- endheading2div --><p>Lanthanide macrocyclic complexes have received attention on account of their
 73many valuable applications, for example as fluorescent probes in biological
 74systems and as new luminescent materials (Bunzli &amp; Piguet, 2002;
 75Alexander,
 761995). Generally, the synthesis of lanthanide macrocyclic complexes is
 77carried
 78out by one-step condensation in the presence of a suitable lanthanide ion
 79which 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>,
 80Ho<sup>III</sup> and Lu<sup>III</sup> complexes with the macrocyclic ligand derived from
 812,6-diformyl-4-methylphenol and 1,5-diamino-3-azapentane (Hu, Chen, Qiu &amp; Pan,
 822007; Hu, Qiu, Yuan &amp; Pan, 2007; Hu, Qiu, Zhao &amp; Pan,
 832007). Herein we report
 84a new Eu<sup>III</sup> analogue, synthesized by the same method using
 852,6-diformyl-4-chlorophenol instead of 2,6-diformyl-4-methylphenol. The
 86compound is isostructural with the previously reported Gd<sup>III</sup> and Ho<sup>III</sup>
 87complexes.</p>
 88</div>
 89<!-- endcommentdiv -->
 90
 91
 92<div class="relatedliterature">
 93<a name="relatedliterature"></a>
 94<div class="heading2">
 95Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 96</div>
 97<!-- endheading2div --><p>For applications of macrocyclic lanthanide complexes, see: Alexander
 98(1995);
 99Bunzli &amp; Piguet (2002). For related structures, see: Hu, Chen <i>et
100al</i>.
101(2007); Hu, Qiu, Yuan &amp; Pan (2007); Hu, Qiu, Zhao &amp; Pan
102(2007).</p>
103</div>
104<!-- endrelatedliteraturediv -->
105
106
107<div class="experimental">
108<a name="experimental"></a>
109<div class="heading2">
110Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
111</div>
112<!-- endheading2div --><p>1,5-Diamino-3-azapentane (1 mmol) was added dropwise to a methanolic solution
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
114yellow solid was recrystallized from CH<sub>3</sub>CN to yield yellow block crystals.</p>
115</div>
116<!-- endexperimentaldiv -->
117
118
119<div class="refinement">
120<a name="refinement"></a>
121<div class="heading2">
122Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
123</div>
124<!-- endheading2div --><p>All carbon-bound H atoms were generated geometrically (C&#8212;H = 0.93&#8211;0.97 &#197;)
125and included in the refinement as riding with <i>U</i><sub>iso</sub>(H) = 1.2 or
1261.5<i>U</i><sub>eq</sub>(C). The H atoms of the N&#8212;H group and methanol molecule were
127located in difference Fourier maps. The former was refined freely, while the
128latter was constrained to ride on the O atom with <i>U</i><sub>iso</sub>(H) =
1291.5<i>U</i><sub>eq</sub>(O). Atoms O10 and O11 in the uncoordinated nitrate and O8 in
130the coordinate nitrate are modelled as disordered. The N&#8212;O distances
131were restrained to be comparable within the two disorder components (with
132s.u. 0.005 &#197;) and the displacement parameters of the disordered atoms were
133restrained to approximate isotropic behaviour. The C&#8212;O distance of the
134methanol molecule was restrained to 1.40&#160;(1) &#197;.</p>
135</div>
136<!-- endrefinementdiv -->
137
138
139<div class="computingdetails">
140<a name="computingdetails"></a>
141<div class="heading2">
142Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
143</div>
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</div>
146<!-- endcomputingdetailsdiv -->
147
148
149<div class="schemes">
150<a href="./bi2359scheme1.gif"></a>
151</div>
152<!-- endschemesdiv -->
153
154<div class="figures">
155
156<div class="tablewrap">
157<a name="figures"></a>
158<div class="heading2">
159Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
160</div>
161<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
162<colgroup span="2">
163<col width="110"></col>
164<col></col>
165</colgroup>
166<tr><td class="nodecs" align="center" width="110">
167<a href="./bi2359fig1.html"><img width="100" src="./bi2359fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
168</td><td class="nodecs" valign="middle" >
169<font size="2">Fig. 1.  Molecular strucure with displacement ellipsoids drawn at the 30% probability
170level. H atoms are omitted.</font>
171</td></tr>
172<tr><td class="nodecs" align="center" width="110">
173<a href="./bi2359fig2.html"><img width="100" src="./bi2359fig2thm.gif" alt="[Figure 2]" align="middle"/></a>
174</td><td class="nodecs" valign="middle" >
175<font size="2">Fig. 2.  Coordination polyhedron around the Eu<sup>III</sup> atom.</font>
176</td></tr>
177</table>
178</div>
179
180</div>
181<!-- endfiguresdiv -->
182
183<div class="datablock1">
184
185
186<div class="heading2">
187<a name="chemicalname1"></a>[13,27-Dichloro-3,6,9,17,20,23-
188hexaazatetracyclo[23.3.1.1<sup>11,15</sup>.0<sup>2,6</sup>]triaconta-
1891(29),9,11,13,15&#160;(30),16,23,25,27-nonaene-29,30-diol-
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>]
191bis(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</div>
193<!-- endheading2div -->
194
195
196<div class="tablewrapcrystaldatalong">
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<colgroup span="2">
199<col width="50%"></col>
200<col width="50%"></col>
201</colgroup>
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</div>
204<!-- endtablewrapcrystaldatalongdiv -->
205
206<div class="tablewrapdatacollectionlong">
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<colgroup span="2">
209<col width="50%"></col>
210<col width="50%"></col>
211</colgroup>
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</div>
214<!-- endtablewrapdatacollectionlongdiv -->
215
216<div class="tablewraprefinementdatalong">
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<colgroup span="2">
219<col width="50%"></col>
220<col width="50%"></col>
221</colgroup>
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</div>
224<!-- endtablewraprefinementdatalongdiv -->
225
226<div class="tablewrapcrystaldatashort">
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<colgroup span="2">
229<col width="50%"></col>
230<col width="50%"></col>
231</colgroup>
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</div>
234<!-- endtablewrapcrystaldatashortdiv -->
235
236<div class="tablewrapdatacollectionshort">
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<colgroup span="2">
239<col width="50%"></col>
240<col width="50%"></col>
241</colgroup>
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</div>
244<!-- endtablewrapdatacollectionshortdiv -->
245
246<div class="tablewraprefinementdatashort">
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<colgroup span="2">
249<col width="50%"></col>
250<col width="50%"></col>
251</colgroup>
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</div>
254<!-- endtablewraprefinementdatashortdiv -->
255<div class="specialdetails">
256
257<div class="tablewrap">
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<table style="table-layout:fixed" width="100%" class="tabledata">
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)
261are estimated using the full covariance matrix. The cell e.s.d.'s are taken
262into account individually in the estimation of e.s.d.'s in distances, angles
263and torsion angles; correlations between e.s.d.'s in cell parameters are only
264used when they are defined by crystal symmetry. An approximate (isotropic)
265treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
266planes.</p></td></tr>
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<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
269<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
270negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
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>.
272and is not relevant to the choice of reflections for refinement.
273<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
274as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
275even larger.</p></td></tr></table>
276</div>
277
278</div>
279<!-- endspecialdetailsdiv -->
280
281<div class="tablewrapcoords">
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</div>
284<!-- endtablewrapcoordsdiv -->
285<div class="tablewrapadps">
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…

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