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 21<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="./at2671.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2671sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2671sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2671Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2671sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2671checkcif.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=aquachlorido%20or%20hydroxyphenyl%20or%20(tetrazol%20and%20ylsulfanyl)%20or%20acetato%20or%20phenanthroline%20or%20manganese&amp;from=at2671" ><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="./at2671contents.gif" alt="at2671 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, m1609&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808038245">doi:10.1107/S1600536808038245</a></font> ]</p></div>
 22<h3>Aquachlorido{1-[1-(4-hydroxyphenyl)-1<span class="it"><i>H</i></span>-tetrazol-5-ylsulfanyl]acetato}(methanol)(1,10-phenanthroline)manganese(II)</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Yin,%20J.-L.">J.-L.  Yin</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Feng,%20Y.-L.">Y.-L.  Feng</a></h3>
 23<div class="abstract">
 24<a name="abstract"></a>
 25<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 26</div>
 27<!-- endheading2div --><p>The title complex, [Mn(C<span class="inf"><sub>9</sub></span>H<span class="inf"><sub>7</sub></span>N<span class="inf"><sub>4</sub></span>O<span class="inf"><sub>3</sub></span>S)Cl(C<span class="inf"><sub>12</sub></span>H<span class="inf"><sub>8</sub></span>N<span class="inf"><sub>2</sub></span>)(CH<span class="inf"><sub>4</sub></span>O)(H<span class="inf"><sub>2</sub></span>O)], contains an Mn<span class="sup"><sup>II</sup></span> ion six-coordinated by one O atom from the 2-[1-(4-hydroxyphenyl)-1<span class="it"><i>H</i></span>-tetrazol-5-ylsulfanyl]acetate ligand, two N atoms from a chelating 1,10-phenanthroline ligand, one O atom from a methanol molecule, one Cl atom and one water molecule in a distorted octahedral coordination geometry. The existence of O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />Cl, O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />N and O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O hydrogen bonds further produces a two-dimensional structure.</p></div>
 28<!-- endabstractdiv -->
 29
 30
 31
 32
 33
 34<div class="contentslist">
 35<ul>
 36<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
 37<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
 38<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
 39<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
 40<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
 41<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
 42<li><a title="(I)" href="#chemicalname1">Aquachlorido{1-[1-(4-hydroxyphenyl)-1H-tetrazol-5-
 43ylsulfanyl]acetato}(methanol)(1,10-phenanthroline)manganese(II) </a><ul>
 44<li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
 45<li><a title="Data collection" href="#datacollection1">Data collection</a></li>
 46<li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
 47<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 48<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
 49<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 50<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 51<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 52<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 53</ul></li>
 54<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 55</ul>
 56</div>
 57<!-- endcontentslistdiv -->
 58
 59<div class="comment">
 60<a name="comment"></a>
 61<div class="heading2">
 62Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 63</div>
 64<!-- endheading2div --><p>Recently much interest has been focused on the design and synthesis of
 65complexes based on rigid aromatic carboxylic acids (Hu <i>et al.</i>,
 662006;
 67Zhang <i>et al.</i>, 2006). However, the coordination chemistry and
 68structural
 69properties of complexes based on flexible heterocyclic acetate ligand have
 70been rarely documented to date. 1-(4-hydroxyphenyl)-5-thioacetatetetrazole
 71possesses one phenolic hydroxy group and one flexible thioacetate group, which
 72has senven potential coordinated sites. As illustrated in Fig. 1, Mn<sup>II</sup> ion
 73is in a distorted octahedral coordination environment, coordinated by one O
 74atom of 1-(4-hydroxyphenyl)-5-thioacetatetetrazole ligand, two N atoms from
 75phen, one O atom from methanol molecule, one Cl atom and one water molecule.</p><p>The existence of O&#8212;H&#183;&#183;&#183;Cl, O&#8212;H&#183;&#183;&#183;N, and O&#8212;H&#183;&#183;&#183;O three types of hydrogen
 76bonds further produce two-dimensional structure.</p>
 77</div>
 78<!-- endcommentdiv -->
 79
 80
 81<div class="relatedliterature">
 82<a name="relatedliterature"></a>
 83<div class="heading2">
 84Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 85</div>
 86<!-- endheading2div --><p><b>For general background</b>, see: Hu <i>et al.</i> (2006); Zhang <i>et
 87al.</i> (2006).</p>
 88</div>
 89<!-- endrelatedliteraturediv -->
 90
 91
 92<div class="experimental">
 93<a name="experimental"></a>
 94<div class="heading2">
 95Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 96</div>
 97<!-- endheading2div --><p>Manganese chloride tetrahydrate 0.5 mmol (0.099 g),
 981-(4-hydroxyphenyl)-5-thioacetatetetrazole 0.5 mmol (0.061 g),
 991,10-phenanthroline 0.25 mmol (0.050 g), were mixed in 16 ml of 15:1 distilled
100water/methanol, and stirred for 2 h under 333 K. Then the reaction mixture was
101filtered and well shaped colourless crystals of the title compound,
102Mn(H<sub>2</sub>O)Cl(MeOH)(phen)(C<sub>9</sub>H<sub>7</sub>N<sub>4</sub>O<sub>3</sub>S), was obtained from the mother
103liquor by slow evaporation at room temperature for several days.</p>
104</div>
105<!-- endexperimentaldiv -->
106
107
108<div class="refinement">
109<a name="refinement"></a>
110<div class="heading2">
111Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
112</div>
113<!-- endheading2div --><p>The H atoms bonded to C atoms were positioned geometrically [aromatic C&#8212;H =
1140.93 &#197;, aliphatic C&#8212;H = 0.97 &#197;, <i>U</i><sub>iso</sub>(H) = 1.2<i>U</i><sub>eq</sub>(C)],
115and methyl group C&#8212;H = 0.96 &#197;, <i>U</i><sub>iso</sub>(H) = 1.5<i>U</i><sub>eq</sub>(C). The
116H atoms bonded to O atoms were located in a difference Fourier maps and
117refined with O&#8212;H distance restraints of 0.82 and <i>U</i><sub>iso</sub>(H) =
1181.2<i>U</i><sub>eq</sub>(O).</p>
119</div>
120<!-- endrefinementdiv -->
121
122
123<div class="computingdetails">
124<a name="computingdetails"></a>
125<div class="heading2">
126Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
127</div>
128<!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 2004); cell refinement: <i>SAINT</i> (Bruker, 2004); data reduction: <i>SAINT</i> (Bruker, 2004); program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick, 2008); program(s) used to refine structure: <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material for publication: <i>SHELXL97</i> (Sheldrick, 2008).</p>
129</div>
130<!-- endcomputingdetailsdiv -->
131
132
133<div class="schemes">
134<a href="./at2671scheme1.gif"></a>
135</div>
136<!-- endschemesdiv -->
137
138<div class="figures">
139
140<div class="tablewrap">
141<a name="figures"></a>
142<div class="heading2">
143Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
144</div>
145<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
146<colgroup span="2">
147<col width="110"></col>
148<col></col>
149</colgroup>
150<tr><td class="nodecs" align="center" width="110">
151<a href="./at2671fig1.html"><img width="100" src="./at2671fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
152</td><td class="nodecs" valign="middle" >
153<font size="2">Fig. 1.  A view of the molecule of (I), showing the atom-labelling scheme. Displacement
154ellipsoids are shown at the 30% probability level.</font>
155</td></tr>
156</table>
157</div>
158
159</div>
160<!-- endfiguresdiv -->
161
162<div class="datablock1">
163
164
165<div class="heading2">
166<a name="chemicalname1"></a>Aquachlorido{1-[1-(4-hydroxyphenyl)-1H-tetrazol-5-
167ylsulfanyl]acetato}(methanol)(1,10-phenanthroline)manganese(II) <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
168</div>
169<!-- endheading2div -->
170
171
172<div class="tablewrapcrystaldatalong">
173<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">
174<colgroup span="2">
175<col width="50%"></col>
176<col width="50%"></col>
177</colgroup>
178<tr><td width="50%" class="tabledata" >[Mn(C<sub>9</sub>H<sub>7</sub>N<sub>4</sub>O<sub>3</sub>S)Cl(C<sub>12</sub>H<sub>8</sub>N<sub>2</sub>)(CH<sub>4</sub>O)(H<sub>2</sub>O)]</td><td width="50%" class="tabledata" ><i>Z</i> = 2</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 571.90</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 586</td></tr><tr><td width="50%" class="tabledata" >Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.576 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  -P 1</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" ><i>a</i> = 10.5565 (3) &#197;</td><td width="50%" class="tabledata" >Cell parameters from 5369 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 11.4969 (2) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 2.0&#8211;25.0&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 11.5931 (2) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.79 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#945;</span> = 114.3620 (10)&#186;</td><td width="50%" class="tabledata" ><i>T</i> = 296 (2) K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 96.8410 (10)&#186;</td><td width="50%" class="tabledata" >Block, colourless</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#947;</span> = 103.9690 (10)&#186;</td><td width="50%" class="tabledata" >0.34 &#215; 0.23 &#215; 0.11 mm</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 1205.17 (5)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
179</div>
180<!-- endtablewrapcrystaldatalongdiv -->
181
182<div class="tablewrapdatacollectionlong">
183<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">
184<colgroup span="2">
185<col width="50%"></col>
186<col width="50%"></col>
187</colgroup>
188<tr><td width="50%" class="tabledata" >Bruker APEXII area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >4186 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >3802 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> = 0.019</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 296(2) K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 25.0&#186;</td></tr><tr><td width="50%" class="tabledata" ><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; Sheldrick, 1996)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>12&#8594;12</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.806, <i>T</i><sub>max</sub> = 0.916</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>13&#8594;13</td></tr><tr><td width="50%" class="tabledata" >13742 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>13&#8594;13</td></tr></table><!-- endtabledatatable -->
189</div>
190<!-- endtablewrapdatacollectionlongdiv -->
191
192<div class="tablewraprefinementdatalong">
193<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">
194<colgroup span="2">
195<col width="50%"></col>
196<col width="50%"></col>
197</colgroup>
198<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>)] = 0.027</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>) = 0.081</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>) + (0.0492<i>P</i>)<sup>2</sup> + 0.2751<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> = 1.07</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" >4186 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.33 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >337 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>0.27 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >8 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 -->
199</div>
200<!-- endtablewraprefinementdatalongdiv -->
201
202<div class="tablewrapcrystaldatashort">
203<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">
204<colgroup span="2">
205<col width="50%"></col>
206<col width="50%"></col>
207</colgroup>
208<tr><td width="50%" class="tabledata" >[Mn(C<sub>9</sub>H<sub>7</sub>N<sub>4</sub>O<sub>3</sub>S)Cl(C<sub>12</sub>H<sub>8</sub>N<sub>2</sub>)(CH<sub>4</sub>O)(H<sub>2</sub>O)]</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#947;</span> = 103.9690 (10)&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 571.90</td><td width="50%" class="tabledata" ><i>V</i> = 1205.17 (5)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td><td width="50%" class="tabledata" ><i>Z</i> = 2</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 10.5565 (3) &#197;</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>b</i> = 11.4969 (2) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.79 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 11.5931 (2) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 296 (2) K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#945;</span> = 114.3620 (10)&#186;</td><td width="50%" class="tabledata" >0.34 &#215; 0.23 &#215; 0.11 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#946;</span> = 96.8410 (10)&#186;</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
209</div>
210<!-- endtablewrapcrystaldatashortdiv -->
211
212<div class="tablewrapdatacollectionshort">
213<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">
214<colgroup span="2">
215<col width="50%"></col>
216<col width="50%"></col>
217</colgroup>
218<tr><td width="50%" class="tabledata" >Bruker APEXII area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >4186 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Sheldrick, 1996)</td><td width="50%" class="tabledata" >3802 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> = 0.806, <i>T</i><sub>max</sub> = 0.916</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.019</td></tr><tr><td width="50%" class="tabledata" >13742 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
219</div>
220<!-- endtablewrapdatacollectionshortdiv -->
221
222<div class="tablewraprefinementdatashort">
223<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">
224<colgroup span="2">
225<col width="50%"></col>
226<col width="50%"></col>
227</colgroup>
228<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>)] = 0.027</td><td width="50%" class="tabledata" >8 restraints</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.081</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> = 1.07</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.33 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >4186 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.27 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >337 parameters</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
229</div>
230<!-- endtablewraprefinementdatashortdiv -->
231<div class="specialdetails">
232
233<div class="tablewrap">
234<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
235<table style="table-layout:fixed" width="100%" class="tabledata">
236<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)
237are estimated using the full covariance matrix. The cell e.s.d.'s are taken
238into account individually in the estimation of e.s.d.'s in distances, angles
239and torsion angles; correlations between e.s.d.'s in cell parameters are only
240used when they are defined by crystal symmetry. An approximate (isotropic)
241treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
242planes.</p></td></tr>
243<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
244<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
245<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
246negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
247<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>.
248and is not relevant to the choice of reflections for refinement.
249<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
250as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
251even larger.</p></td></tr></table>
252</div>
253
254</div>
255<!-- endspecialdetailsdiv -->
256
257<div class="tablewrapcoords">
258<a name="fractionalatomiccoordinates1"></a> <span class="heading3">Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>x</i></td><td class="tabledata" ><i>y</i></td><td class="tabledata" ><i>z</i></td><td class="tabledata" ><i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Mn1</td><td class="tabledata" >0.19580 (2)</td><td class="tabledata" >0.37914 (3)</td><td class="tabledata" >0.39006 (2)</td><td class="tabledata" >0.03039 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S1</td><td class="tabledata" >0.41984 (5)</td><td class="tabledata" >0.76432 (5)</td><td class="tabledata" >0.90045 (5)</td><td class="tabledata" >0.03782 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.22915 (13)</td><td class="tabledata" >0.76112 (13)</td><td class="tabledata" >0.71081 (14)</td><td class="tabledata" >0.0432 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.20363 (13)</td><td class="tabledata" >0.56470 (13)</td><td class="tabledata" >0.54313 (13)</td><td class="tabledata" >0.0433 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.30543 (16)</td><td class="tabledata" >1.00580 (15)</td><td class="tabledata" >1.46112 (16)</td><td class="tabledata" >0.0506 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3B</td><td class="tabledata" >0.322 (3)</td><td class="tabledata" >1.0813 (18)</td><td class="tabledata" >1.469 (3)</td><td class="tabledata" >0.061*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.01155 (13)</td><td class="tabledata" >0.25511 (15)</td><td class="tabledata" >0.41066 (15)</td><td class="tabledata" >0.0459 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0559 (19)</td><td class="tabledata" >0.259 (2)</td><td class="tabledata" >0.375 (2)</td><td class="tabledata" >0.055*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1W</td><td class="tabledata" >0.36180 (14)</td><td class="tabledata" >0.49567 (15)</td><td class="tabledata" >0.34462 (15)</td><td class="tabledata" >0.0436 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1WA</td><td class="tabledata" >0.378 (2)</td><td class="tabledata" >0.461 (2)</td><td class="tabledata" >0.2748 (16)</td><td class="tabledata" >0.052*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1WB</td><td class="tabledata" >0.4312 (19)</td><td class="tabledata" >0.551 (2)</td><td class="tabledata" >0.3980 (18)</td><td class="tabledata" >0.052*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl1</td><td class="tabledata" >0.34450 (5)</td><td class="tabledata" >0.30009 (5)</td><td class="tabledata" >0.50090 (5)</td><td class="tabledata" >0.04618 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.55547 (16)</td><td class="tabledata" >0.73208 (15)</td><td class="tabledata" >1.09287 (15)</td><td class="tabledata" >0.0371 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.63935 (18)</td><td class="tabledata" >0.66518 (18)</td><td class="tabledata" >1.11195 (17)</td><td class="tabledata" >0.0454 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N3</td><td class="tabledata" >0.65952 (17)</td><td class="tabledata" >0.59784 (17)</td><td class="tabledata" >0.99986 (17)</td><td class="tabledata" >0.0443 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N4</td><td class="tabledata" >0.59187 (15)</td><td class="tabledata" >0.61830 (16)</td><td class="tabledata" >0.90566 (16)</td><td class="tabledata" >0.0376 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N5</td><td class="tabledata" >0.17387 (14)</td><td class="tabledata" >0.21255 (14)</td><td class="tabledata" >0.18296 (15)</td><td class="tabledata" >0.0327 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N6</td><td class="tabledata" >0.05314 (15)</td><td class="tabledata" >0.40551 (15)</td><td class="tabledata" >0.24743 (15)</td><td class="tabledata" >0.0331 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.37482 (19)</td><td class="tabledata" >0.94561 (19)</td><td class="tabledata" >1.37606 (18)</td><td class="tabledata" >0.0371 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.3594 (2)</td><td class="tabledata" >0.8111 (2)</td><td class="tabledata" >1.34184 (19)</td><td class="tabledata" >0.0401 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" >0.3079</td><td class="tabledata" >0.7679</td><td class="tabledata" >1.3811</td><td class="tabledata" >0.048*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.4201 (2)</td><td class="tabledata" >0.74207 (19)</td><td class="tabledata" >1.25000 (19)</td><td class="tabledata" >0.0394 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3A</td><td class="tabledata" >0.4083</td><td class="tabledata" >0.6515</td><td class="tabledata" >1.2255</td><td class="tabledata" >0.047*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.49903 (19)</td><td class="tabledata" >0.80822 (18)</td><td class="tabledata" >1.19405 (18)</td><td class="tabledata" >0.0352 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.5208 (2)</td><td class="tabledata" >0.94331 (19)</td><td class="tabledata" >1.23160 (19)</td><td class="tabledata" >0.0389 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5A</td><td class="tabledata" >0.5768</td><td class="tabledata" >0.9877</td><td class="tabledata" >1.1961</td><td class="tabledata" >0.047*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.45784 (19)</td><td class="tabledata" >1.01185 (19)</td><td class="tabledata" >1.32297 (19)</td><td class="tabledata" >0.0382 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6A</td><td class="tabledata" >0.4714</td><td class="tabledata" >1.1029</td><td class="tabledata" >1.3489</td><td class="tabledata" >0.046*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.52702 (18)</td><td class="tabledata" >0.70145 (17)</td><td class="tabledata" >0.96571 (18)</td><td class="tabledata" >0.0326 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.38078 (19)</td><td class="tabledata" >0.64340 (19)</td><td class="tabledata" >0.72948 (18)</td><td class="tabledata" >0.0371 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8A</td><td class="tabledata" >0.4581</td><td class="tabledata" >0.6597</td><td class="tabledata" >0.6940</td><td class="tabledata" >0.045*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8B</td><td class="tabledata" >0.3587</td><td class="tabledata" >0.5526</td><td class="tabledata" >0.7204</td><td class="tabledata" >0.045*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.26138 (17)</td><td class="tabledata" >0.65837 (18)</td><td class="tabledata" >0.65563 (18)</td><td class="tabledata" >0.0325 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.00740 (19)</td><td class="tabledata" >0.4990 (2)</td><td class="tabledata" >0.2799 (2)</td><td class="tabledata" >0.0405 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" >0.0080</td><td class="tabledata" >0.5585</td><td class="tabledata" >0.3678</td><td class="tabledata" >0.049*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0932 (2)</td><td class="tabledata" >0.5116 (2)</td><td class="tabledata" >0.1878 (2)</td><td class="tabledata" >0.0487 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1347</td><td class="tabledata" >0.5778</td><td class="tabledata" >0.2144</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1158 (2)</td><td class="tabledata" >0.4263 (2)</td><td class="tabledata" >0.0587 (2)</td><td class="tabledata" >0.0497 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1732</td><td class="tabledata" >0.4336</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0035</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.05201 (19)</td><td class="tabledata" >0.3272 (2)</td><td class="tabledata" >0.0198 (2)</td><td class="tabledata" >0.0419 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0662 (2)</td><td class="tabledata" >0.2360 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1134 (2)</td><td class="tabledata" >0.0544 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1214</td><td class="tabledata" >0.2404</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1793</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0016 (2)</td><td class="tabledata" >0.1441 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1458 (2)</td><td class="tabledata" >0.0538 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0117</td><td class="tabledata" >0.0873</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2335</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.0824 (2)</td><td class="tabledata" >0.1320 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.04811 (19)</td><td class="tabledata" >0.0419 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.1503 (2)</td><td class="tabledata" >0.0364 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0762 (2)</td><td class="tabledata" >0.0495 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17A</td><td class="tabledata" >0.1435</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0225</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1624</td><td class="tabledata" >0.059*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.2257 (2)</td><td class="tabledata" >0.0301 (2)</td><td class="tabledata" >0.0226 (2)</td><td class="tabledata" >0.0481 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18A</td><td class="tabledata" >0.2708</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0332</td><td class="tabledata" >0.0050</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.23497 (19)</td><td class="tabledata" >0.11972 (19)</td><td class="tabledata" >0.1513 (2)</td><td class="tabledata" >0.0404 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19A</td><td class="tabledata" >0.2867</td><td class="tabledata" >0.1140</td><td class="tabledata" >0.2184</td><td class="tabledata" >0.048*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" >0.09807 (17)</td><td class="tabledata" >0.21888 (18)</td><td class="tabledata" >0.08438 (18)</td><td class="tabledata" >0.0322 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C21</td><td class="tabledata" >0.03157 (17)</td><td class="tabledata" >0.32046 (18)</td><td class="tabledata" >0.11916 (18)</td><td class="tabledata" >0.0328 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C22</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0099 (3)</td><td class="tabledata" >0.1695 (3)</td><td class="tabledata" >0.4730 (3)</td><td class="tabledata" >0.0630 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H22A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1049</td><td class="tabledata" >0.1314</td><td class="tabledata" >0.4615</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H22B</td><td class="tabledata" >0.0331</td><td class="tabledata" >0.2215</td><td class="tabledata" >0.5646</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H22C</td><td class="tabledata" >0.0276</td><td class="tabledata" >0.0984</td><td class="tabledata" >0.4346</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr></table>
259</div>
260<!-- endtablewrapcoordsdiv -->
261<div class="tablewrapadps">
262<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" >Mn1</td><td class="tabledata" >0.02964 (16)</td><td class="tabledata" >0.03098 (16)</td><td class="tabledata" >0.02770 (17)</td><td class="tabledata" >0.01230 (12)</td><td class="tabledata" >0.00583 (12)</td><td class="tabledata" >0.00973 (13)</td></tr><tr><td class="tabledata" >S1</td><td class="tabledata" >0.0417 (3)</td><td class="tabledata" >0.0368 (3)</td><td class="tabledata" >0.0306 (3)</td><td class="tabledata" >0.0196 (2)</td><td class="tabledata" >0.0053 (2)</td><td class="tabledata" >0.0085 (2)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0404 (7)</td><td class="tabledata" >0.0346 (7)</td><td class="tabledata" >0.0434 (8)</td><td class="tabledata" >0.0181 (6)</td><td class="tabledata" >0.0034 (6)</td><td class="tabledata" >0.0060 (6)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.0435 (8)</td><td class="tabledata" >0.0426 (8)</td><td class="tabledata" >0.0310 (7)</td><td class="tabledata" >0.0208 (6)</td><td class="tabledata" >0.0029 (6)</td><td class="tabledata" >0.0030 (6)</td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.0562 (9)</td><td class="tabledata" >0.0466 (9)</td><td class="tabledata" >0.0550 (10)</td><td class="tabledata" >0.0260 (8)</td><td class="tabledata" >0.0250 (8)</td><td class="tabledata" >0.0208 (8)</td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.0320 (7)</td><td class="tabledata" >0.0576 (9)</td><td class="tabledata" >0.0558 (10)</td><td class="tabledata" >0.0166 (7)</td><td class="tabledata" >0.0104 (7)</td><td class="tabledata" >0.0320 (8)</td></tr><tr><td class="tabledata" >O1W</td><td class="tabledata" >0.0395 (8)</td><td class="tabledata" >0.0434 (8)</td><td class="tabledata" >0.0362 (8)</td><td class="tabledata" >0.0050 (6)</td><td class="tabledata" >0.0130 (6)</td><td class="tabledata" >0.0109 (7)</td></tr><tr><td class="tabledata" >Cl1</td><td class="tabledata" >0.0447 (3)</td><td class="tabledata" >0.0375 (3)</td><td class="tabledata" >0.0495 (3)</td><td class="tabledata" >0.0167 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0039 (2)</td><td class="tabledata" >0.0159 (2)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.0453 (9)</td><td class="tabledata" >0.0353 (8)</td><td class="tabledata" >0.0324 (9)</td><td class="tabledata" >0.0192 (7)</td><td class="tabledata" >0.0084 (7)</td><td class="tabledata" >0.0140 (7)</td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.0535 (10)</td><td class="tabledata" >0.0471 (10)</td><td class="tabledata" >0.0423 (10)</td><td class="tabledata" >0.0269 (8)</td><td class="tabledata" >0.0104 (8)</td><td class="tabledata" >0.0212 (8)</td></tr><tr><td class="tabledata" >N3</td><td class="tabledata" >0.0470 (10)</td><td class="tabledata" >0.0459 (10)</td><td class="tabledata" >0.0438 (10)</td><td class="tabledata" >0.0239 (8)</td><td class="tabledata" >0.0125 (8)</td><td class="tabledata" >0.0189 (8)</td></tr><tr><td class="tabledata" >N4</td><td class="tabledata" >0.0385 (8)</td><td class="tabledata" >0.0383 (9)</td><td class="tabledata" >0.0371 (9)</td><td class="tabledata" >0.0172 (7)</td><td class="tabledata" >0.0115 (7)</td><td class="tabledata" >0.0152 (7)</td></tr><tr><td class="tabledata" >N5</td><td class="tabledata" >0.0294 (7)</td><td class="tabledata" >0.0296 (8)</td><td class="tabledata" >0.0324 (7)</td><td class="tabledata" >0.0095 (6)</td><td class="tabledata" >0.0048 (6)</td><td class="tabledata" >0.0088 (6)</td></tr><tr><td class="tabledata" >N6</td><td class="tabledata" >0.0310 (7)</td><td class="tabledata" >0.0340 (8)</td><td class="tabledata" >0.0352 (9)</td><td class="tabledata" >0.0120 (6)</td><td class="tabledata" >0.0084 (6)</td><td class="tabledata" >0.0158 (7)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.0378 (10)</td><td class="tabledata" >0.0397 (10)</td><td class="tabledata" >0.0308 (10)</td><td class="tabledata" >0.0171 (8)</td><td class="tabledata" >0.0039 (8)</td><td class="tabledata" >0.0121 (8)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0460 (11)</td><td class="tabledata" >0.0391 (10)</td><td class="tabledata" >0.0372 (11)</td><td class="tabledata" >0.0127 (9)</td><td class="tabledata" >0.0102 (9)</td><td class="tabledata" >0.0198 (9)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0520 (11)</td><td class="tabledata" >0.0306 (9)</td><td class="tabledata" >0.0347 (11)</td><td class="tabledata" >0.0151 (8)</td><td class="tabledata" >0.0080 (9)</td><td class="tabledata" >0.0138 (8)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0431 (10)</td><td class="tabledata" >0.0341 (10)</td><td class="tabledata" >0.0269 (9)</td><td class="tabledata" >0.0162 (8)</td><td class="tabledata" >0.0060 (8)</td><td class="tabledata" >0.0112 (8)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0470 (11)</td><td class="tabledata" >0.0357 (10)</td><td class="tabledata" >0.0350 (11)</td><td class="tabledata" >0.0134 (8)</td><td class="tabledata" >0.0100 (9)</td><td class="tabledata" >0.0171 (9)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0455 (11)</td><td class="tabledata" >0.0297 (9)</td><td class="tabledata" >0.0375 (11)</td><td class="tabledata" >0.0151 (8)</td><td class="tabledata" >0.0054 (9)</td><td class="tabledata" >0.0132 (8)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0333 (9)</td><td class="tabledata" >0.0297 (9)</td><td class="tabledata" >0.0310 (10)</td><td class="tabledata" >0.0089 (7)</td><td class="tabledata" >0.0077 (8)</td><td class="tabledata" >0.0111 (8)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0369 (10)</td><td class="tabledata" >0.0389 (10)</td><td class="tabledata" >0.0308 (10)</td><td class="tabledata" >0.0178 (8)</td><td class="tabledata" >0.0069 (8)</td><td class="tabledata" >0.0088 (8)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0290 (9)</td><td class="tabledata" >0.0331 (10)</td><td class="tabledata" >0.0315 (10)</td><td class="tabledata" >0.0105 (7)</td><td class="tabledata" >0.0088 (8)</td><td class="tabledata" >0.0104 (8)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0394 (10)</td><td class="tabledata" >0.0386 (10)</td><td class="tabledata" >0.0475 (12)</td><td class="tabledata" >0.0165 (8)</td><td class="tabledata" >0.0145 (9)</td><td class="tabledata" >0.0202 (9)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0410 (11)</td><td class="tabledata" >0.0507 (12)</td><td class="tabledata" >0.0704 (16)</td><td class="tabledata" >0.0237 (10)</td><td class="tabledata" >0.0162 (11)</td><td class="tabledata" >0.0370 (12)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0379 (11)</td><td class="tabledata" >0.0564 (13)</td><td class="tabledata" >0.0622 (15)</td><td class="tabledata" >0.0126 (10)</td><td class="tabledata" >0.0027 (10)</td><td class="tabledata" >0.0382 (12)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0335 (10)</td><td class="tabledata" >0.0460 (11)</td><td class="tabledata" >0.0443 (12)</td><td class="tabledata" >0.0050 (8)</td><td class="tabledata" >0.0006 (8)</td><td class="tabledata" >0.0257 (10)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0513 (13)</td><td class="tabledata" >0.0608 (14)</td><td class="tabledata" >0.0402 (13)</td><td class="tabledata" >0.0046 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0061 (10)</td><td class="tabledata" >0.0250 (11)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.0590 (13)</td><td class="tabledata" >0.0531 (13)</td><td class="tabledata" >0.0291 (11)</td><td class="tabledata" >0.0032 (11)</td><td class="tabledata" >0.0011 (10)</td><td class="tabledata" >0.0109 (10)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.0390 (10)</td><td class="tabledata" >0.0368 (10)</td><td class="tabledata" >0.0334 (11)</td><td class="tabledata" >0.0004 (8)</td><td class="tabledata" >0.0062 (8)</td><td class="tabledata" >0.0081 (9)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.0508 (12)</td><td class="tabledata" >0.0381 (11)</td><td class="tabledata" >0.0390 (12)</td><td class="tabledata" >0.0061 (9)</td><td class="tabledata" >0.0152 (10)</td><td class="tabledata" >0.0021 (9)</td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.0422 (11)</td><td class="tabledata" >0.0338 (11)</td><td class="tabledata" >0.0557 (14)</td><td class="tabledata" >0.0133 (9)</td><td class="tabledata" >0.0162 (10)</td><td class="tabledata" >0.0072 (10)</td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.0358 (10)</td><td class="tabledata" >0.0341 (10)</td><td class="tabledata" >0.0458 (12)</td><td class="tabledata" >0.0132 (8)</td><td class="tabledata" >0.0090 (9)</td><td class="tabledata" >0.0125 (9)</td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" >0.0271 (8)</td><td class="tabledata" >0.0306 (9)</td><td class="tabledata" >0.0318 (10)</td><td class="tabledata" >0.0036 (7)</td><td class="tabledata" >0.0057 (7)</td><td class="tabledata" >0.0111 (8)</td></tr><tr><td class="tabledata" >C21</td><td class="tabledata" >0.0271 (8)</td><td class="tabledata" >0.0348 (10)</td><td class="tabledata" >0.0339 (10)</td><td class="tabledata" >0.0050 (7)</td><td class="tabledata" >0.0048 (7)</td><td class="tabledata" >0.0168 (8)</td></tr><tr><td class="tabledata" >C22</td><td class="tabledata" >0.0745 (16)</td><td class="tabledata" >0.0582 (15)</td><td class="tabledata" >0.0655 (17)</td><td class="tabledata" >0.0219 (13)</td><td class="tabledata" >0.0239 (13)</td><td class="tabledata" >0.0347 (12)</td></tr></table>
263</div>
264<!-- endtablewrapadpsdiv -->
265<div class="tablewrapgeomlong">
266<a name="geometricparameters1"></a> <span class="heading3">Geometric parameters (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><!-- startgeom --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
267<colgroup span="4">
268<col width="30%"></col>
269<col width="20%"></col>
270<col width="30%"></col>
271<col width="20%"></col>
272</colgrou…

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