/html/0/8/6/086b1f52-4d1f-437a-821f-b1609d5a2578/suppText.html

https://bitbucket.org/petermr/crystaleyetestdata · HTML · 2273 lines · 1916 code · 306 blank · 51 comment · 0 complexity · a552c181a4d8ef69955884a84daf79d4 MD5 · raw file

Large files are truncated click here to view the full file

    

  1. <?xml version="1.0" encoding="UTF-8"?>

    2. 

  2. <html cmlx:fileId="C:\Users\pm286\workspace\crystaleyeTestData\html\0\8\6\086b1f52-4d1f-437a-821f-b1609d5a2578\suppText.html" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx">
    3. 

  3. <head>
    4. 

  4. <meta name="generator" content="HTML Tidy, see www.w3.org"/>
    5. 

  5. <title>(IUCr) Crystallography Journals Online - supplementary
    6. 

  6. material</title>
    7. 

  7. <meta name="copyright" content="© International Union of Crystallography 2010"/>
    8. 

  8. <style type="text/css">
    9. 

  9.     
    10. 

  10.          <!--/* <![CDATA[ */
    11. 

  11.       a {color:#000066; text-decoration: none;}
    12. 

  12.       a:hover {color:#000000; text-decoration: underline;}
    13. 

  13.           .bluetable {border: 2px solid #99ccff;}
    14. 

  14.           .openurllink {position: absolute; right: 1.0em;} 
    15. 

  15.           h1, h2, h3 {margin-top: 0em; margin-bottom: 0.5em;padding: 0em;}
    16. 

  16.          /* ]]> */-->
    17. 

  17. </style>
    18. 

  18. 

  19. <script language="JavaScript" src="http://journals.iucr.org/javascript/scripts.js" type="text/javascript">
    20. 

  20. </script>
    21. 

  21. 

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

  23. var gaJsHost = (("https:" ==
    24. 

  24. document.location.protocol) ? "https://ssl." : "http://www.");
    25. 

  25. document.write(unescape("%3Cscript src='" + gaJsHost
    26. 

  26. + "google-analytics.com/ga.js' type='text/javascript'%3E%3C/script%3E"));
    27. 

  27. </script>
    28. 

  28. 

  29. <script type="text/javascript">
    30. 

  30. var pageTracker = _gat._getTracker("UA-187984-3");
    31. 

  31. pageTracker._trackPageview();
    32. 

  32. </script>
    33. 

  33. 

  34. <link href="../../../../../styles/publcif.css" rel="stylesheet" type="text/css"/>
    35. 

  35. </head>
    36. 

  36. <body bgcolor="#FFFFFF" text="#000000">
    37. 

  37. <a id="top" name="top"/>
    38. 

  38. <h1 class="suptitle">supplementary materials</h1>
    39. 

  39. 

  40. <br/>
    41. 

  41. <div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./at2691.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2691sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2691sup1&amp;Qmime=cif">
    42. 

  42. <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./at2691Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./at2691sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./at2691checkcif.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=(pentacarbonyl%20and%20chlorido%20and%20cl)%20or%20cyclopentadienyl%20or%20oxidoethylene%20or%20chromium%20or%20zirconium&amp;from=at2691">
    43. 

  43. <img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0"/></a> <a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0"/></a></div>
    44. 

  44. 

  45. <div class="bibline">
    46. 

  46. <p><i>Acta Cryst.</i> (2009). E<b>65</b>,
    47. 

  47. m125    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808042621">doi:10.1107/S1600536808042621</a>
    48. 

  48. ]</p>
    49. 

  49. </div>
    50. 

  50. 

  51. <h3>Pentacarbonyl-2<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="sup"><sup>5</sup></span><span class="it"><i>C</i></span>-chlorido-1<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>Cl</i></span>-bis[1(<img alt="[eta]" border="0" src="/logos/entities/eta_rmgif.gif"/><span class="sup"><sup>5</sup></span>)-cyclopentadienyl](<img alt="[mu]" border="0" src="/logos/entities/mu_rmgif.gif"/>-1-oxidoethylene-1:2<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>C</i></span>)chromium(0)zirconium(IV)</h3>
    52. 

  52. 

  53. <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Esterhuysen,%20C.">
    54. 

  54. C. Esterhuysen</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Retief,%20L.">
    55. 

  55. L. Retief</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kruger,%20G.J.">
    56. 

  56. G. J. Kruger</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Cronje,%20S.">
    57. 

  57. S. Cronje</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Raubenheimer,%20H.G.">
    58. 

  58. H. G. Raubenheimer</a></h3>
    59. 

  59. 

  60. <div class="abstract"><a id="abstract" name="abstract"/> 
    61. 

  61. 

  62. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    63. 

  63. </div>
    64. 

  64. 

  65. <!-- endheading2div -->
    66. 

  66. <p>The title compound, [CrZr(C<span class="inf"><sub>5</sub></span>H<span class="inf"><sub>5</sub></span>)<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>2</sub></span>H<span class="inf"><sub>3</sub></span>O)Cl(CO)<span class="inf"><sub>5</sub></span>], consists of two metal centres,
    67. 

  67. with a (pentacarbonylchromium)oxymethylcarbene group coordinating
    68. 

  68. as a monodentate ligand to the zirconocene chloride. <img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif"/>-Delocalization through the
    69. 

  69. Zr-O-C=Cr unit is indicated by a short Zr-O distance
    70. 

  70. [2.041 (3) Å] and a nearly linear Zr-O-C angle
    71. 

  71. [170.5 (3)°]. Molecules are aligned with their molecular
    72. 

  72. planes (through Zr, Cl, carbene and Cr) parallel to the <span class="it"><i>ab</i></span> plane. C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl interactions result in
    73. 

  73. zigzag chains of molecules propagating parallel to the <span class="it"><i>b</i></span> axis.</p>
    74. 

  74. </div>
    75. 

  75. 

  76. <!-- endabstractdiv -->
    77. 

  77. <div class="contentslist">
    78. 

  78. <ul>
    79. 

  79. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    80. 

  80. 

  81. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    82. 

  82. 

  83. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    84. 

  84. 

  85. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    86. 

  86. 

  87. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    88. 

  88. 

  89. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    90. 

  90. 

  91. <li><a title="(I)" href="#chemicalname1">Pentacarbonyl-2<span style="font-family:Times">?</span><sup>5</sup>C-chlorido-1<span style="font-family:Times">?</span>Cl-bis[1(<span style="font-family:Times">?</span><sup>5</sup>)-cyclopentadienyl](µ-1-
    92. 

  92. oxidoethylene-1:2<span style="font-family:Times">?</span><sup>2</sup>O:C)chromiumzirconium</a>
    93. 

  93. 

  94. 

  95. <ul>
    96. 

  96. <li><a title="Crystal data" href="#crystaldata1">Crystal
    97. 

  97. data</a></li>
    98. 

  98. 

  99. <li><a title="Data collection" href="#datacollection1">Data
    100. 

  100. collection</a></li>
    101. 

  101. 

  102. <li><a title="Refinement data" href="#refinementdata1">Refinement
    103. 

  103. data</a></li>
    104. 

  104. 

  105. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    106. 

  106. 

  107. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
    108. 

  108. coordinates</a></li>
    109. 

  109. 

  110. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    111. 

  111. 

  112. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    113. 

  113. 

  114. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    115. 

  115. 

  116. <li class="ligeomshort"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    117. 

  117. 

  118. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    119. 

  119. </ul>
    120. 

  120. </li>
    121. 

  121. 

  122. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    123. 

  123. 

  124. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    125. 

  125. </ul>
    126. 

  126. </div>
    127. 

  127. 

  128. <!-- endcontentslistdiv -->
    129. 

  129. <div class="comment"><a id="comment" name="comment"/> 
    130. 

  130. 

  131. <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    132. 

  132. </div>
    133. 

  133. 

  134. <!-- endheading2div -->
    135. 

  135. <p>Since Cp<sub>2</sub>TiCl<sub>2</sub> was shown to polymerize
    136. 

  136. ethylene when activated by methylaluminoxane, MAO (Sinn <i>et
    137. 

  137. al.</i>, 1980), derivatives of this compound have been synthesized
    138. 

  138. where a Cl ligand was replaced by a monodentate anionic
    139. 

  139. Fischer-type carbene ligand (Barluenga and Fañanás,
    140. 

  140. 2000). We have shown that zirconocene equivalents of this family of
    141. 

  141. homogeneous catalysts,
    142. 

  142. Cp<sub>2</sub>Zr(Cl)OC(<i>R</i>)<i>M</i>(CO)<sub>5</sub> (where
    143. 

  143. <i>M</i> = W or Cr), catalyze the oligomerization of 1-pentene, as
    144. 

  144. well as the copolymerization of ethene and 1-pentene, in the
    145. 

  145. presence of MAO (Luruli <i>et al.</i>, 2004; Luruli <i>et al.</i>,
    146. 

  146. 2006). Herein we report the crystal structure of the title
    147. 

  147. zirconocene complex, (I).</p>
    148. 

  148. 

  149. <p>In the molecular structure the Zr-O and O-C distances are
    150. 

  150. similar to those found in the equivalent tungsten pentacarbonyl
    151. 

  151. complex (Esterhuysen, Nel &amp; Cronje, 2008). The Zr-O-C angle, on
    152. 

  152. the other hand, is less linear than the previously published
    153. 

  153. tungsten structure [177.4 (7)°], but similar to the
    154. 

  154. hafnocene complex
    155. 

  155. W(CO)<sub>5</sub>C(C<sub>6</sub>H<sub>5</sub>)OHf(C<sub>5</sub>H<sub>
    156. 

  156. 5</sub>)<sub>2</sub>Cl (Esterhuysen, Neveling <i>et al.</i>, 2008),
    157. 

  157. where the Hf-O-C angle deviates slightly more from linearity
    158. 

  158. [171.4 (3)°]. These results are indicative of <span style="font-family:Times">?</span> delocalization through the
    159. 

  159. Zr-O-C = W unit.</p>
    160. 

  160. 

  161. <p>Molecules are linked by C-H···Cl interactions
    162. 

  162. into zigzag chains along the <i>b</i> axis. All molecules in a
    163. 

  163. chain point in the same direction, with their molecular planes
    164. 

  164. parallel. Neighbouring chains in the a-direction have the same
    165. 

  165. orientation, thus forming a layer parallel to the <i>ab</i>-plane.
    166. 

  166. Molecules in neighbouring layers in the c-direction have
    167. 

  167. alternating orientations.</p>
    168. 

  168. </div>
    169. 

  169. 

  170. <!-- endcommentdiv -->
    171. 

  171. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
    172. 

  172. 

  173. <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    174. 

  174. </div>
    175. 

  175. 

  176. <!-- endheading2div -->
    177. 

  177. <p>For related literature regarding catalytic data of the title
    178. 

  178. compound, see: Sinn <i>et al.</i> (1980); Luruli <i>et al.</i>
    179. 

  179. (2004, 2006). For other cases of anionic Fischer-type carbenes
    180. 

  180. being used as monodentate ligands, see: Barluenga &amp;
    181. 

  181. Fañanás (2000). For comparable structures, see:
    182. 

  182. Esterhuysen, Nel &amp; Cronje (2008); Esterhuysen, Neveling <i>et
    183. 

  183. al.</i> (2008).</p>
    184. 

  184. </div>
    185. 

  185. 

  186. <!-- endrelatedliteraturediv -->
    187. 

  187. <div class="experimental"><a id="experimental" name="experimental"/> 
    188. 

  188. 

  189. <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    190. 

  190. </div>
    191. 

  191. 

  192. <!-- endheading2div -->
    193. 

  193. <p>A solution of LiCH<sub>3</sub> (11 ml, 1.5<i>M</i> in
    194. 

  194. diethylether, 16.5 mmol) in 10 ml diethylether was added to a well
    195. 

  195. stirred suspension of Cr(CO)<sub>6</sub> (3.30 g, 15.0 mmol) in 100
    196. 

  196. ml of diethylether over the period of 1.5 h. The mixture was
    197. 

  197. stripped of solvent <i>in vacuo</i>. The residue was dried for 3 h,
    198. 

  198. extracted with cold (273 K), degassed water (1 × 40 ml, 2
    199. 

  199. × 20 ml) and the formed solution filtered. The aqueous
    200. 

  200. solution was treated with a solution of [NEt<sub>4</sub>]Cl (2.49
    201. 

  201. g, 15 mmol) in cold, degassed water (4 ml) and the formed
    202. 

  202. precipitate was isolated and dried overnight <i>in vacuo</i>. The
    203. 

  203. precipitate was dissolved in warm CH<sub>2</sub>Cl<sub>2</sub> (5
    204. 

  204. ml) layered with penatne and cooled to 258 K to yield yellow
    205. 

  205. crystals of (CO)<sub>5</sub>Cr{=C(Me)O}[NEt<sub>4</sub>]. A
    206. 

  206. solution of 0.61 g (2.0 mmol) of the product in 30 ml of
    207. 

  207. CH<sub>2</sub>Cl<sub>2</sub> was added to a solution of
    208. 

  208. Cp<sub>2</sub>ZrCl<sub>2</sub> (0.58 g, 2.0 mmol) in 70 ml of
    209. 

  209. diethylether at 233 K over a period of 40 min. AgBF<sub>4</sub>
    210. 

  210. (0.39 g, 2.0 mmol) was then added to the mixture and stirred for an
    211. 

  211. hour at 233 K. After reaching room temperature the solvent was
    212. 

  212. removed in vacuo and the residue extracted in 5 portions of 10 ml
    213. 

  213. of toluene. The extract was filtered, and the filtrate dried over
    214. 

  214. anhydrous MgSO<sub>4</sub>. The solution was layered with pentane
    215. 

  215. and kept at 258 K to yield orange crystals suitable for X-ray
    216. 

  216. diffraction analysis.</p>
    217. 

  217. </div>
    218. 

  218. 

  219. <!-- endexperimentaldiv -->
    220. 

  220. <div class="refinement"><a id="refinement" name="refinement"/> 
    221. 

  221. 

  222. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    223. 

  223. </div>
    224. 

  224. 

  225. <!-- endheading2div -->
    226. 

  226. <p>H atoms were positioned geometrically, with C-H = 0.95 Å
    227. 

  227. and 0.98 Å, and constrained to ride on their parent atoms,
    228. 

  228. with <i>U</i><sub>iso</sub>(H) = 1.2 or
    229. 

  229. 1.5<i>U</i><sub>eq</sub>(C). Large anisotropy on atoms C16 and C17
    230. 

  230. suggests the presence of disorder in the C13-C17 Cp ring, however
    231. 

  231. this could not be modeled. Highest peak: 1.03 Å from Zr1;
    232. 

  232. deepest hole: 1.04 Å from Zr1.</p>
    233. 

  233. </div>
    234. 

  234. 

  235. <!-- endrefinementdiv -->
    236. 

  236. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
    237. 

  237. 

  238. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    239. 

  239. </div>
    240. 

  240. 

  241. <!-- endheading2div -->
    242. 

  242. <p>Data collection: PWPC (Gomm, 1998); cell refinement: PWPC (Gomm,
    243. 

  243. 1998); data reduction: <i>Xtal3</i>.4 (Hall <i>et al.</i>, 1995);
    244. 

  244. program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick,
    245. 

  245. 2008); program(s) used to refine structure: <i>SHELXL97</i>
    246. 

  246. (Sheldrick, 2008); molecular graphics: <i>X-SEED</i> (Barbour,
    247. 

  247. 2001; Atwood &amp; Barbour, 2003); software used to prepare
    248. 

  248. material for publication: publCIF (Westrip, 2009).</p>
    249. 

  249. </div>
    250. 

  250. 

  251. <!-- endcomputingdetailsdiv -->
    252. 

  252. <div class="schemes"><a href="./at2691scheme1.gif"/></div>
    253. 

  253. 

  254. <!-- endschemesdiv -->
    255. 

  255. <div class="figures"><a id="figures" name="figures"/> 
    256. 

  256. 

  257. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    258. 

  258. </div>
    259. 

  259. 

  260. <!-- endheading2div -->
    261. 

  261. <table style="table-layout:fixed" width="100%" class="nodecs">
    262. 

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

  263. <col width="110"/>
    264. 

  264. <col/></colgroup>
    265. 

  265. 

  266. <tr>
    267. 

  267. <td class="nodecs" align="center" width="110"><a href="./at2691fig1.html"><img width="100" src="./at2691fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    268. 

  268. <td class="nodecs" valign="middle">Fig. 1. The molecular structure
    269. 

  269. of (I) showing the atomic labelling scheme and displacement
    270. 

  270. ellipsoids drawn at the 50% probability level. </td>
    271. 

  271. </tr>
    272. 

  272. 

  273. <tr>
    274. 

  274. <td class="nodecs" align="center" width="110"><a href="./at2691fig2.html"><img width="100" src="./at2691fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
    275. 

  275. <td class="nodecs" valign="middle">Fig. 2. A portion of the packing
    276. 

  276. diagram showing zigzag chains of molecules forming a layer
    277. 

  277. perpendicular to the <i>c</i> axis. </td>
    278. 

  278. </tr>
    279. 

  279. </table>
    280. 

  280. </div>
    281. 

  281. 

  282. <!-- endfiguresdiv -->
    283. 

  283. <div class="datablock1">
    284. 

  284. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Pentacarbonyl-2<span style="font-family:Times">?</span><sup>5</sup>C-chlorido-1<span style="font-family:Times">?</span>Cl-bis[1(<span style="font-family:Times">?</span><sup>5</sup>)-cyclopentadienyl](µ-1-
    285. 

  285. oxidoethylene-1:2<span style="font-family:Times">?</span><sup>2</sup>O:C)chromiumzirconium
    286. 

  286. <span class="toplink"><a class="buttons" href="#top">top</a></span>
    287. 

  287. <!-- endtoplinkspan -->
    288. 

  288. </div>
    289. 

  289. 

  290. <!-- endheading2div -->
    291. 

  291. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    292. 

  292. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    293. 

  293. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    294. 

  294. <colgroup span="2">
    295. 

  295. <col width="50%"/>
    296. 

  296. <col width="50%"/></colgroup>
    297. 

  297. 

  298. <tr>
    299. 

  299. <td width="50%" class="tabledata">
    300. 

  300. [CrZr(C<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(C<sub>2</sub>H<sub>3</sub>O)Cl(CO)<sub>
    301. 

  301. 5</sub>]</td>
    302. 

  302. <td width="50%" class="tabledata"><i>F</i>(000) = 976</td>
    303. 

  303. </tr>
    304. 

  304. 

  305. <tr>
    306. 

  306. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    307. 

  307. 491.94</td>
    308. 

  308. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.686 Mg
    309. 

  309. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    310. 

  310. </tr>
    311. 

  311. 

  312. <tr>
    313. 

  313. <td width="50%" class="tabledata">Monoclinic,
    314. 

  314. <i>P</i>2<sub>1</sub>/<i>c</i></td>
    315. 

  315. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation, <span style="font-family:Times">?</span> = 0.71073 Å</td>
    316. 

  316. </tr>
    317. 

  317. 

  318. <tr>
    319. 

  319. <td width="50%" class="tabledata">Hall symbol: -P 2ybc</td>
    320. 

  320. <td width="50%" class="tabledata">Cell parameters from 48
    321. 

  321. reflections</td>
    322. 

  322. </tr>
    323. 

  323. 

  324. <tr>
    325. 

  325. <td width="50%" class="tabledata"><i>a</i> = 12.7395 (7)
    326. 

  326. Å</td>
    327. 

  327. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2-17°</td>
    328. 

  328. </tr>
    329. 

  329. 

  330. <tr>
    331. 

  331. <td width="50%" class="tabledata"><i>b</i> = 12.1117 (6)
    332. 

  332. Å</td>
    333. 

  333. <td width="50%" class="tabledata">µ = 1.27 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    334. 

  334. </tr>
    335. 

  335. 

  336. <tr>
    337. 

  337. <td width="50%" class="tabledata"><i>c</i> = 12.7859 (7)
    338. 

  338. Å</td>
    339. 

  339. <td width="50%" class="tabledata"><i>T</i> = 173 K</td>
    340. 

  340. </tr>
    341. 

  341. 

  342. <tr>
    343. 

  343. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.826 (5)°</td>
    344. 

  344. <td width="50%" class="tabledata">Plate, orange</td>
    345. 

  345. </tr>
    346. 

  346. 

  347. <tr>
    348. 

  348. <td width="50%" class="tabledata"><i>V</i> = 1937.71 (18)
    349. 

  349. Å<sup>3</sup></td>
    350. 

  350. <td width="50%" class="tabledata">0.30 × 0.28 × 0.08
    351. 

  351. mm</td>
    352. 

  352. </tr>
    353. 

  353. 

  354. <tr>
    355. 

  355. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
    356. 

  356. <td width="50%" class="tabledata"/>
    357. 

  357. </tr>
    358. 

  358. </table>
    359. 

  359. 

  360. <!-- endtabledatatable -->
    361. 

  361. </div>
    362. 

  362. 

  363. <!-- endtablewrapcrystaldatalongdiv -->
    364. 

  364. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    365. 

  365. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    366. 

  366. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    367. 

  367. <colgroup span="2">
    368. 

  368. <col width="50%"/>
    369. 

  369. <col width="50%"/></colgroup>
    370. 

  370. 

  371. <tr>
    372. 

  372. <td width="50%" class="tabledata">Philips PW1100<br/>
    373. 

  373. diffractometer</td>
    374. 

  374. <td width="50%" class="tabledata">2332 reflections with <i>I</i>
    375. 

  375. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    376. 

  376. </tr>
    377. 

  377. 

  378. <tr>
    379. 

  379. <td width="50%" class="tabledata">Radiation source: fine-focus
    380. 

  380. sealed tube</td>
    381. 

  381. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    382. 

  382. 0.000</td>
    383. 

  383. </tr>
    384. 

  384. 

  385. <tr>
    386. 

  386. <td width="50%" class="tabledata">graphite</td>
    387. 

  387. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> = 25.0°,
    388. 

  388. <span style="font-family:Times">?</span><sub>min</sub> =
    389. 

  389. 2.3°</td>
    390. 

  390. </tr>
    391. 

  391. 

  392. <tr>
    393. 

  393. <td width="50%" class="tabledata"><span style="font-family:Times">?</span>-2<span style="font-family:Times">?</span> scans</td>
    394. 

  394. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>15<span style="font-family:Times">?</span>14</td>
    395. 

  395. </tr>
    396. 

  396. 

  397. <tr>
    398. 

  398. <td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
    399. 

  399. (North <i>et al.</i>, 1968)</td>
    400. 

  400. <td width="50%" class="tabledata"><i>k</i> = 0<span style="font-family:Times">?</span>14</td>
    401. 

  401. </tr>
    402. 

  402. 

  403. <tr>
    404. 

  404. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.68,
    405. 

  405. <i>T</i><sub>max</sub> = 0.88</td>
    406. 

  406. <td width="50%" class="tabledata"><i>l</i> = 0<span style="font-family:Times">?</span>15</td>
    407. 

  407. </tr>
    408. 

  408. 

  409. <tr>
    410. 

  410. <td width="50%" class="tabledata">3423 measured reflections</td>
    411. 

  411. <td width="50%" class="tabledata">3 standard reflections every 50
    412. 

  412. reflections</td>
    413. 

  413. </tr>
    414. 

  414. 

  415. <tr>
    416. 

  416. <td width="50%" class="tabledata">3423 independent reflections</td>
    417. 

  417. <td width="50%" class="tabledata">intensity decay: none</td>
    418. 

  418. </tr>
    419. 

  419. </table>
    420. 

  420. 

  421. <!-- endtabledatatable -->
    422. 

  422. </div>
    423. 

  423. 

  424. <!-- endtablewrapdatacollectionlongdiv -->
    425. 

  425. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    426. 

  426. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    427. 

  427. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    428. 

  428. <colgroup span="2">
    429. 

  429. <col width="50%"/>
    430. 

  430. <col width="50%"/></colgroup>
    431. 

  431. 

  432. <tr>
    433. 

  433. <td width="50%" class="tabledata">Refinement on
    434. 

  434. <i>F</i><sup>2</sup></td>
    435. 

  435. <td width="50%" class="tabledata">Primary atom site location:
    436. 

  436. structure-invariant direct methods</td>
    437. 

  437. </tr>
    438. 

  438. 

  439. <tr>
    440. 

  440. <td width="50%" class="tabledata">Least-squares matrix: full</td>
    441. 

  441. <td width="50%" class="tabledata">Secondary atom site location:
    442. 

  442. difference Fourier map</td>
    443. 

  443. </tr>
    444. 

  444. 

  445. <tr>
    446. 

  446. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    447. 

  447. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    448. 

  448. 0.039</td>
    449. 

  449. <td width="50%" class="tabledata">Hydrogen site location: inferred
    450. 

  450. from neighbouring sites</td>
    451. 

  451. </tr>
    452. 

  452. 

  453. <tr>
    454. 

  454. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    455. 

  455. 0.109</td>
    456. 

  456. <td width="50%" class="tabledata">H-atom parameters
    457. 

  457. constrained</td>
    458. 

  458. </tr>
    459. 

  459. 

  460. <tr>
    461. 

  461. <td width="50%" class="tabledata"><i>S</i> = 1.06</td>
    462. 

  462. <td width="50%" class="tabledata"><i>w</i> = 1/[<span style="font-family:Times">?</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>
    463. 

  463. 2</sup>) + (0.053<i>P</i>)<sup>2</sup>]<br/>
    464. 

  464. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
    465. 

  465. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
    466. 

  466. </tr>
    467. 

  467. 

  468. <tr>
    469. 

  469. <td width="50%" class="tabledata">3423 reflections</td>
    470. 

  470. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
    471. 

  471. 0.001</td>
    472. 

  472. </tr>
    473. 

  473. 

  474. <tr>
    475. 

  475. <td width="50%" class="tabledata">235 parameters</td>
    476. 

  476. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.55 e
    477. 

  477. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    478. 

  478. </tr>
    479. 

  479. 

  480. <tr>
    481. 

  481. <td width="50%" class="tabledata">0 restraints</td>
    482. 

  482. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.58 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    483. 

  483. </tr>
    484. 

  484. </table>
    485. 

  485. 

  486. <!-- endtabledatatable -->
    487. 

  487. </div>
    488. 

  488. 

  489. <!-- endtablewraprefinementdatalongdiv -->
    490. 

  490. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    491. 

  491. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    492. 

  492. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    493. 

  493. <colgroup span="2">
    494. 

  494. <col width="50%"/>
    495. 

  495. <col width="50%"/></colgroup>
    496. 

  496. 

  497. <tr>
    498. 

  498. <td width="50%" class="tabledata">
    499. 

  499. [CrZr(C<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(C<sub>2</sub>H<sub>3</sub>O)Cl(CO)<sub>
    500. 

  500. 5</sub>]</td>
    501. 

  501. <td width="50%" class="tabledata"><i>V</i> = 1937.71 (18)
    502. 

  502. Å<sup>3</sup></td>
    503. 

  503. </tr>
    504. 

  504. 

  505. <tr>
    506. 

  506. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    507. 

  507. 491.94</td>
    508. 

  508. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
    509. 

  509. </tr>
    510. 

  510. 

  511. <tr>
    512. 

  512. <td width="50%" class="tabledata">Monoclinic,
    513. 

  513. <i>P</i>2<sub>1</sub>/<i>c</i></td>
    514. 

  514. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation</td>
    515. 

  515. </tr>
    516. 

  516. 

  517. <tr>
    518. 

  518. <td width="50%" class="tabledata"><i>a</i> = 12.7395 (7)
    519. 

  519. Å</td>
    520. 

  520. <td width="50%" class="tabledata">µ = 1.27 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    521. 

  521. </tr>
    522. 

  522. 

  523. <tr>
    524. 

  524. <td width="50%" class="tabledata"><i>b</i> = 12.1117 (6)
    525. 

  525. Å</td>
    526. 

  526. <td width="50%" class="tabledata"><i>T</i> = 173 K</td>
    527. 

  527. </tr>
    528. 

  528. 

  529. <tr>
    530. 

  530. <td width="50%" class="tabledata"><i>c</i> = 12.7859 (7)
    531. 

  531. Å</td>
    532. 

  532. <td width="50%" class="tabledata">0.30 × 0.28 × 0.08
    533. 

  533. mm</td>
    534. 

  534. </tr>
    535. 

  535. 

  536. <tr>
    537. 

  537. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.826 (5)°</td>
    538. 

  538. <td width="50%" class="tabledata"/>
    539. 

  539. </tr>
    540. 

  540. </table>
    541. 

  541. 

  542. <!-- endtabledatatable -->
    543. 

  543. </div>
    544. 

  544. 

  545. <!-- endtablewrapcrystaldatashortdiv -->
    546. 

  546. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    547. 

  547. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    548. 

  548. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    549. 

  549. <colgroup span="2">
    550. 

  550. <col width="50%"/>
    551. 

  551. <col width="50%"/></colgroup>
    552. 

  552. 

  553. <tr>
    554. 

  554. <td width="50%" class="tabledata">Philips PW1100<br/>
    555. 

  555. diffractometer</td>
    556. 

  556. <td width="50%" class="tabledata">2332 reflections with <i>I</i>
    557. 

  557. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    558. 

  558. </tr>
    559. 

  559. 

  560. <tr>
    561. 

  561. <td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
    562. 

  562. (North <i>et al.</i>, 1968)</td>
    563. 

  563. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    564. 

  564. 0.000</td>
    565. 

  565. </tr>
    566. 

  566. 

  567. <tr>
    568. 

  568. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.68,
    569. 

  569. <i>T</i><sub>max</sub> = 0.88</td>
    570. 

  570. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
    571. 

  571. 25.0°</td>
    572. 

  572. </tr>
    573. 

  573. 

  574. <tr>
    575. 

  575. <td width="50%" class="tabledata">3423 measured reflections</td>
    576. 

  576. <td width="50%" class="tabledata">3 standard reflections every 50
    577. 

  577. reflections</td>
    578. 

  578. </tr>
    579. 

  579. 

  580. <tr>
    581. 

  581. <td width="50%" class="tabledata">3423 independent reflections</td>
    582. 

  582. <td width="50%" class="tabledata">intensity decay: none</td>
    583. 

  583. </tr>
    584. 

  584. </table>
    585. 

  585. 

  586. <!-- endtabledatatable -->
    587. 

  587. </div>
    588. 

  588. 

  589. <!-- endtablewrapdatacollectionshortdiv -->
    590. 

  590. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    591. 

  591. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    592. 

  592. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    593. 

  593. <colgroup span="2">
    594. 

  594. <col width="50%"/>
    595. 

  595. <col width="50%"/></colgroup>
    596. 

  596. 

  597. <tr>
    598. 

  598. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    599. 

  599. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    600. 

  600. 0.039</td>
    601. 

  601. <td width="50%" class="tabledata">0 restraints</td>
    602. 

  602. </tr>
    603. 

  603. 

  604. <tr>
    605. 

  605. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    606. 

  606. 0.109</td>
    607. 

  607. <td width="50%" class="tabledata">H-atom parameters
    608. 

  608. constrained</td>
    609. 

  609. </tr>
    610. 

  610. 

  611. <tr>
    612. 

  612. <td width="50%" class="tabledata"><i>S</i> = 1.06</td>
    613. 

  613. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.55 e
    614. 

  614. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    615. 

  615. </tr>
    616. 

  616. 

  617. <tr>
    618. 

  618. <td width="50%" class="tabledata">3423 reflections</td>
    619. 

  619. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.58 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    620. 

  620. </tr>
    621. 

  621. 

  622. <tr>
    623. 

  623. <td width="50%" class="tabledata">235 parameters</td>
    624. 

  624. <td width="50%" class="tabledata"/>
    625. 

  625. </tr>
    626. 

  626. </table>
    627. 

  627. 

  628. <!-- endtabledatatable -->
    629. 

  629. </div>
    630. 

  630. 

  631. <!-- endtablewraprefinementdatashortdiv -->
    632. 

  632. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    633. 

  633. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    634. 

  634. <table style="table-layout:fixed" width="100%" class="tabledata">
    635. 

  635. <tr>
    636. 

  636. <td class="tabledata">
    637. 

  637. <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
    638. 

  638. dihedral angle between two l.s. planes) are estimated using the
    639. 

  639. full covariance matrix. The cell e.s.d.'s are taken into
    640. 

  640. account individually in the estimation of e.s.d.'s in
    641. 

  641. distances, angles and torsion angles; correlations between
    642. 

  642. e.s.d.'s in cell parameters are only used when they are defined
    643. 

  643. by crystal symmetry. An approximate (isotropic) treatment of cell
    644. 

  644. e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    645. 

  645. planes.</p>
    646. 

  646. </td>
    647. 

  647. </tr>
    648. 

  648. 

  649. <tr>
    650. 

  650. <td class="tabledata">
    651. 

  651. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
    652. 

  652. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
    653. 

  653. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
    654. 

  654. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
    655. 

  655. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
    656. 

  656. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
    657. 

  657. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
    658. 

  658. not relevant to the choice of reflections for refinement.
    659. 

  659. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
    660. 

  660. about twice as large as those based on <i>F</i>, and <i>R</i>-
    661. 

  661. factors based on ALL data will be even larger.</p>
    662. 

  662. </td>
    663. 

  663. </tr>
    664. 

  664. </table>
    665. 

  665. </div>
    666. 

  666. 

  667. <!-- endspecialdetailsdiv -->
    668. 

  668. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    669. 

  669. equivalent isotropic displacement parameters
    670. 

  670. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    671. 

  671. <!-- endtoplinkspan -->
    672. 

  672. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    673. 

  673. <tr>
    674. 

  674. <td class="tabledata"/>
    675. 

  675. <td class="tabledata"><i>x</i></td>
    676. 

  676. <td class="tabledata"><i>y</i></td>
    677. 

  677. <td class="tabledata"><i>z</i></td>
    678. 

  678. <td class="tabledata">
    679. 

  679. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    680. 

  680. <td class="tabledata"/>
    681. 

  681. </tr>
    682. 

  682. 

  683. <tr>
    684. 

  684. <td class="tabledata">Zr1</td>
    685. 

  685. <td class="tabledata">0.67690 (3)</td>
    686. 

  686. <td class="tabledata">0.45977 (3)</td>
    687. 

  687. <td class="tabledata">0.79870 (3)</td>
    688. 

  688. <td class="tabledata">0.03838 (16)</td>
    689. 

  689. <td class="tabledata"/>
    690. 

  690. </tr>
    691. 

  691. 

  692. <tr>
    693. 

  693. <td class="tabledata">Cr2</td>
    694. 

  694. <td class="tabledata">0.82371 (6)</td>
    695. 

  695. <td class="tabledata">0.82936 (6)</td>
    696. 

  696. <td class="tabledata">0.79664 (6)</td>
    697. 

  697. <td class="tabledata">0.0441 (2)</td>
    698. 

  698. <td class="tabledata"/>
    699. 

  699. </tr>
    700. 

  700. 

  701. <tr>
    702. 

  702. <td class="tabledata">Cl1</td>
    703. 

  703. <td class="tabledata">0.51592 (14)</td>
    704. 

  704. <td class="tabledata">0.56328 (16)</td>
    705. 

  705. <td class="tabledata">0.80604 (18)</td>
    706. 

  706. <td class="tabledata">0.1054 (7)</td>
    707. 

  707. <td class="tabledata"/>
    708. 

  708. </tr>
    709. 

  709. 

  710. <tr>
    711. 

  711. <td class="tabledata">O1</td>
    712. 

  712. <td class="tabledata">0.6062 (3)</td>
    713. 

  713. <td class="tabledata">0.7896 (4)</td>
    714. 

  714. <td class="tabledata">0.6561 (3)</td>
    715. 

  715. <td class="tabledata">0.0785 (12)</td>
    716. 

  716. <td class="tabledata"/>
    717. 

  717. </tr>
    718. 

  718. 

  719. <tr>
    720. 

  720. <td class="tabledata">O2</td>
    721. 

  721. <td class="tabledata">0.7878 (4)</td>
    722. 

  722. <td class="tabledata">1.0760 (3)</td>
    723. 

  723. <td class="tabledata">0.7936 (4)</td>
    724. 

  724. <td class="tabledata">0.1005 (16)</td>
    725. 

  725. <td class="tabledata"/>
    726. 

  726. </tr>
    727. 

  727. 

  728. <tr>
    729. 

  729. <td class="tabledata">O3</td>
    730. 

  730. <td class="tabledata">0.7167 (4)</td>
    731. 

  731. <td class="tabledata">0.7914 (4)</td>
    732. 

  732. <td class="tabledata">0.9852 (4)</td>
    733. 

  733. <td class="tabledata">0.1065 (17)</td>
    734. 

  734. <td class="tabledata"/>
    735. 

  735. </tr>
    736. 

  736. 

  737. <tr>
    738. 

  738. <td class="tabledata">O4</td>
    739. 

  739. <td class="tabledata">0.9358 (4)</td>
    740. 

  740. <td class="tabledata">0.8437 (4)</td>
    741. 

  741. <td class="tabledata">0.6086 (4)</td>
    742. 

  742. <td class="tabledata">0.0886 (14)</td>
    743. 

  743. <td class="tabledata"/>
    744. 

  744. </tr>
    745. 

  745. 

  746. <tr>
    747. 

  747. <td class="tabledata">O5</td>
    748. 

  748. <td class="tabledata">1.0309 (4)</td>
    749. 

  749. <td class="tabledata">0.8682 (5)</td>
    750. 

  750. <td class="tabledata">0.9517 (4)</td>
    751. 

  751. <td class="tabledata">0.1162 (19)</td>
    752. 

  752. <td class="tabledata"/>
    753. 

  753. </tr>
    754. 

  754. 

  755. <tr>
    756. 

  756. <td class="tabledata">O6</td>
    757. 

  757. <td class="tabledata">0.7769 (3)</td>
    758. 

  758. <td class="tabledata">0.5916 (3)</td>
    759. 

  759. <td class="tabledata">0.8006 (3)</td>
    760. 

  760. <td class="tabledata">0.0532 (9)</td>
    761. 

  761. <td class="tabledata"/>
    762. 

  762. </tr>
    763. 

  763. 

  764. <tr>
    765. 

  765. <td class="tabledata">C1</td>
    766. 

  766. <td class="tabledata">0.6880 (4)</td>
    767. 

  767. <td class="tabledata">0.8052 (4)</td>
    768. 

  768. <td class="tabledata">0.7069 (4)</td>
    769. 

  769. <td class="tabledata">0.0492 (12)</td>
    770. 

  770. <td class="tabledata"/>
    771. 

  771. </tr>
    772. 

  772. 

  773. <tr>
    774. 

  774. <td class="tabledata">C2</td>
    775. 

  775. <td class="tabledata">0.8007 (5)</td>
    776. 

  776. <td class="tabledata">0.9823 (5)</td>
    777. 

  777. <td class="tabledata">0.7944 (4)</td>
    778. 

  778. <td class="tabledata">0.0631 (15)</td>
    779. 

  779. <td class="tabledata"/>
    780. 

  780. </tr>
    781. 

  781. 

  782. <tr>
    783. 

  783. <td class="tabledata">C3</td>
    784. 

  784. <td class="tabledata">0.7572 (5)</td>
    785. 

  785. <td class="tabledata">0.8072 (5)</td>
    786. 

  786. <td class="tabledata">0.9152 (5)</td>
    787. 

  787. <td class="tabledata">0.0627 (15)</td>
    788. 

  788. <td class="tabledata"/>
    789. 

  789. </tr>
    790. 

  790. 

  791. <tr>
    792. 

  792. <td class="tabledata">C4</td>
    793. 

  793. <td class="tabledata">0.8933 (4)</td>
    794. 

  794. <td class="tabledata">0.8394 (4)</td>
    795. 

  795. <td class="tabledata">0.6786 (5)</td>
    796. 

  796. <td class="tabledata">0.0566 (13)</td>
    797. 

  797. <td class="tabledata"/>
    798. 

  798. </tr>
    799. 

  799. 

  800. <tr>
    801. 

  801. <td class="tabledata">C5</td>
    802. 

  802. <td class="tabledata">0.9534 (5)</td>
    803. 

  803. <td class="tabledata">0.8515 (5)</td>
    804. 

  804. <td class="tabledata">0.8931 (5)</td>
    805. 

  805. <td class="tabledata">0.0689 (16)</td>
    806. 

  806. <td class="tabledata"/>
    807. 

  807. </tr>
    808. 

  808. 

  809. <tr>
    810. 

  810. <td class="tabledata">C6</td>
    811. 

  811. <td class="tabledata">0.8496 (4)</td>
    812. 

  812. <td class="tabledata">0.6625 (4)</td>
    813. 

  813. <td class="tabledata">0.7962 (4)</td>
    814. 

  814. <td class="tabledata">0.0449 (11)</td>
    815. 

  815. <td class="tabledata"/>
    816. 

  816. </tr>
    817. 

  817. 

  818. <tr>
    819. 

  819. <td class="tabledata">C7</td>
    820. 

  820. <td class="tabledata">0.9547 (4)</td>
    821. 

  821. <td class="tabledata">0.6101 (5)</td>
    822. 

  822. <td class="tabledata">0.7899 (6)</td>
    823. 

  823. <td class="tabledata">0.086 (2)</td>
    824. 

  824. <td class="tabledata"/>
    825. 

  825. </tr>
    826. 

  826. 

  827. <tr>
    828. 

  828. <td class="tabledata">H7A</td>
    829. 

  829. <td class="tabledata">1.0080</td>
    830. 

  830. <td class="tabledata">0.6678</td>
    831. 

  831. <td class="tabledata">0.7871</td>
    832. 

  832. <td class="tabledata">0.129*</td>
    833. 

  833. <td class="tabledata"/>
    834. 

  834. </tr>
    835. 

  835. 

  836. <tr>
    837. 

  837. <td class="tabledata">H7B</td>
    838. 

  838. <td class="tabledata">0.9469</td>
    839. 

  839. <td class="tabledata">0.5645</td>
    840. 

  840. <td class="tabledata">0.7256</td>
    841. 

  841. <td class="tabledata">0.129*</td>
    842. 

  842. <td class="tabledata"/>
    843. 

  843. </tr>
    844. 

  844. 

  845. <tr>
    846. 

  846. <td class="tabledata">H7C</td>
    847. 

  847. <td class="tabledata">0.9780</td>
    848. 

  848. <td class="tabledata">0.5639</td>
    849. 

  849. <td class="tabledata">0.8528</td>
    850. 

  850. <td class="tabledata">0.129*</td>
    851. 

  851. <td class="tabledata"/>
    852. 

  852. </tr>
    853. 

  853. 

  854. <tr>
    855. 

  855. <td class="tabledata">C8</td>
    856. 

  856. <td class="tabledata">0.8066 (5)</td>
    857. 

  857. <td class="tabledata">0.4232 (6)</td>
    858. 

  858. <td class="tabledata">0.9667 (5)</td>
    859. 

  859. <td class="tabledata">0.0733 (18)</td>
    860. 

  860. <td class="tabledata"/>
    861. 

  861. </tr>
    862. 

  862. 

  863. <tr>
    864. 

  864. <td class="tabledata">H8</td>
    865. 

  865. <td class="tabledata">0.8737</td>
    866. 

  866. <td class="tabledata">0.4599</td>
    867. 

  867. <td class="tabledata">0.9772</td>
    868. 

  868. <td class="tabledata">0.088*</td>
    869. 

  869. <td class="tabledata"/>
    870. 

  870. </tr>
    871. 

  871. 

  872. <tr>
    873. 

  873. <td class="tabledata">C9</td>
    874. 

  874. <td class="tabledata">0.7144 (6)</td>
    875. 

  875. <td class="tabledata">0.4611 (5)</td>
    876. 

  876. <td class="tabledata">0.9977 (4)</td>
    877. 

  877. <td class="tabledata">0.0769 (19)</td>
    878. 

  878. <td class="tabledata"/>
    879. 

  879. </tr>
    880. 

  880. 

  881. <tr>
    882. 

  882. <td class="tabledata">H9</td>
    883. 

  883. <td class="tabledata">0.7065</td>
    884. 

  884. <td class="tabledata">0.5287</td>
    885. 

  885. <td class="tabledata">1.0332</td>
    886. 

  886. <td class="tabledata">0.092*</td>
    887. 

  887. <td class="tabledata"/>
    888. 

  888. </tr>
    889. 

  889. 

  890. <tr>
    891. 

  891. <td class="tabledata">C10</td>
    892. 

  892. <td class="tabledata">0.6349 (5)</td>
    893. 

  893. <td class="tabledata">0.3814 (6)</td>
    894. 

  894. <td class="tabledata">0.9672 (4)</td>
    895. 

  895. <td class="tabledata">0.0758 (18)</td>
    896. 

  896. <td class="tabledata"/>
    897. 

  897. </tr>
    898. 

  898. 

  899. <tr>
    900. 

  900. <td class="tabledata">H10</td>
    901. 

  901. <td class="tabledata">0.5635</td>
    902. 

  902. <td class="tabledata">0.3850</td>
    903. 

  903. <td class="tabledata">0.9787</td>
    904. 

  904. <td class="tabledata">0.091*</td>
    905. 

  905. <td class="tabledata"/>
    906. 

  906. </tr>
    907. 

  907. 

  908. <tr>
    909. 

  909. <td class="tabledata">C11</td>
    910. 

  910. <td class="tabledata">0.6779 (6)</td>
    911. 

  911. <td class="tabledata">0.2982 (5)</td>
    912. 

  912. <td class="tabledata">0.9184 (5)</td>
    913. 

  913. <td class="tabledata">0.0762 (19)</td>
    914. 

  914. <td class="tabledata"/>
    915. 

  915. </tr>
    916. 

  916. 

  917. <tr>
    918. 

  918. <td class="tabledata">H11</td>
    919. 

  919. <td class="tabledata">0.6414</td>
    920. 

  920. <td class="tabledata">0.2335</td>
    921. 

  921. <td class="tabledata">0.8893</td>
    922. 

  922. <td class="tabledata">0.091*</td>
    923. 

  923. <td class="tabledata"/>
    924. 

  924. </tr>
    925. 

  925. 

  926. <tr>
    927. 

  927. <td class="tabledata">C12</td>
    928. 

  928. <td class="tabledata">0.7831 (6)</td>
    929. 

  929. <td class="tabledata">0.3228 (5)</td>
    930. 

  930. <td class="tabledata">0.9179 (5)</td>
    931. 

  931. <td class="tabledata">0.0711 (17)</td>
    932. 

  932. <td class="tabledata"/>
    933. 

  933. </tr>
    934. 

  934. 

  935. <tr>
    936. 

  936. <td class="tabledata">H12</td>
    937. 

  937. <td class="tabledata">0.8315</td>
    938. 

  938. <td class="tabledata">0.2779</td>
    939. 

  939. <td class="tabledata">0.8887</td>
    940. 

  940. <td class="tabledata">0.085*</td>
    941. 

  941. <td class="tabledata"/>
    942. 

  942. </tr>
    943. 

  943. 

  944. <tr>
    945. 

  945. <td class="tabledata">C13</td>
    946. 

  946. <td class="tabledata">0.7269 (6)</td>
    947. 

  947. <td class="tabledata">0.4442 (6)</td>
    948. 

  948. <td class="tabledata">0.6179 (5)</td>
    949. 

  949. <td class="tabledata">0.081 (2)</td>
    950. 

  950. <td class="tabledata"/>
    951. 

  951. </tr>
    952. 

  952. 

  953. <tr>
    954. 

  954. <td class="tabledata">H13</td>
    955. 

  955. <td class="tabledata">0.7843</td>
    956. 

  956. <td class="tabledata">0.4867</td>
    957. 

  957. <td class="tabledata">0.6012</td>
    958. 

  958. <td class="tabledata">0.097*</td>
    959. 

  959. <td class="tabledata"/>
    960. 

  960. </tr>
    961. 

  961. 

  962. <tr>
    963. 

  963. <td class="tabledata">C14</td>
    964. 

  964. <td class="tabledata">0.6228 (6)</td>
    965. 

  965. <td class="tabledata">0.4758 (6)</td>
    966. 

  966. <td class="tabledata">0.6006 (5)</td>
    967. 

  967. <td class="tabledata">0.084 (2)</td>
    968. 

  968. <td class="tabledata"/>
    969. 

  969. </tr>
    970. 

  970. 

  971. <tr>
    972. 

  972. <td class="tabledata">H14</td>
    973. 

  973. <td class="tabledata">0.5943</td>
    974. 

  974. <td class="tabledata">0.5445</td>
    975. 

  975. <td class="tabledata">0.5727</td>
    976. 

  976. <td class="tabledata">0.100*</td>
    977. 

  977. <td class="tabledata"/>
    978. 

  978. </tr>
    979. 

  979. 

  980. <tr>
    981. 

  981. <td class="tabledata">C15</td>
    982. 

  982. <td class="tabledata">0.5653 (7)</td>
    983. 

  983. <td class="tabledata">0.3857 (10)</td>
    984. 

  984. <td class="tabledata">0.6326 (6)</td>
    985. 

  985. <td class="tabledata">0.119 (3)</td>
    986. 

  986. <td class="tabledata"/>
    987. 

  987. </tr>
    988. 

  988. 

  989. <tr>
    990. 

  990. <td class="tabledata">H15</td>
    991. 

  991. <td class="tabledata">0.4901</td>
    992. 

  992. <td class="tabledata">0.3814</td>
    993. 

  993. <td class="tabledata">0.6282</td>
    994. 

  994. <td class="tabledata">0.142*</td>
    995. 

  995. <td class="tabledata"/>
    996. 

  996. </tr>
    997. 

  997. 

  998. <tr>
    999. 

  999. <td class="tabledata">C16</td>
    1000. 

  1000. <td class="tabledata">0.6386 (11)</td>
    1001. 

  1001. <td class="tabledata">0.3060 (7)</td>
    1002. 

  1002. <td class="tabledata">0.6711 (6)</td>
    1003. 

  1003. <td class="tabledata">0.124 (4)</td>
    1004. 

  1004. <td class="tabledata"/>
    1005. 

  1005. </tr>
    1006. 

  1006. 

  1007. <tr>
    1008. 

  1008. <td class="tabledata">H16</td>
    1009. 

  1009. <td class="tabledata">0.6228</td>
    1010. 

  1010. <td class="tabledata">0.2365</td>
    1011. 

  1011. <td class="tabledata">0.6989</td>
    1012. 

  1012. <td class="tabledata">0.149*</td>
    1013. 

  1013. <td class="tabledata"/>
    1014. 

  1014. </tr>
    1015. 

  1015. 

  1016. <tr>
    1017. 

  1017. <td class="tabledata">C17</td>
    1018. 

  1018. <td class="tabledata">0.7361 (9)</td>
    1019. 

  1019. <td class="tabledata">0.3420 (7)</td>
    1020. 

  1020. <td class="tabledata">0.6632 (5)</td>
    1021. 

  1021. <td class="tabledata">0.106 (3)</td>
    1022. 

  1022. <td class="tabledata"/>
    1023. 

  1023. </tr>
    1024. 

  1024. 

  1025. <tr>
    1026. 

  1026. <td class="tabledata">H17</td>
    1027. 

  1027. <td class="tabledata">0.8011</td>
    1028. 

  1028. <td class="tabledata">0.3027</td>
    1029. 

  1029. <td class="tabledata">0.6854</td>
    1030. 

  1030. <td class="tabledata">0.127*</td>
    1031. 

  1031. <td class="tabledata"/>
    1032. 

  1032. </tr>
    1033. 

  1033. </table>
    1034. 

  1034. </div>
    1035. 

  1035. 

  1036. <!-- endtablewrapcoordsdiv -->
    1037. 

  1037. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
    1038. 

  1038. displacement parameters (Å<sup>2</sup>)</span>
    1039. 

  1039. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    1040. 

  1040. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1041. 

  1041. <tr>
    1042. 

  1042. <td class="tabledata"/>
    1043. 

  1043. <td class="tabledata"><i>U</i><sup>11</sup></td>
    1044. 

  1044. <td class="tabledata"><i>U</i><sup>22</sup></td>
    1045. 

  1045. <td class="tabledata"><i>U</i><sup>33</sup></td>
    1046. 

  1046. <td class="tabledata"><i>U</i><sup>12</sup></td>
    1047. 

  1047. <td class="tabledata"><i>U</i><sup>13</sup></td>
    1048. 

  1048. <td class="tabledata"><i>U</i><sup>23</sup></td>
    1049. 

  1049. </tr>
    1050. 

  1050. 

  1051. <tr>
    1052. 

  1052. <td class="tabledata">Zr1</td>
    1053. 

  1053. <td class="tabledata">0.0412 (3)</td>
    1054. 

  1054. <td class="tabledata">0.0306 (2)</td>
    1055. 

  1055. <td class="tabledata">0.0410 (3)</td>
    1056. 

  1056. <td class="tabledata"><span style="font-family:Times">?</span>0.0002 (2)</td>
    1057. 

  1057. <td class="tabledata">0.00175 (18)</td>
    1058. 

  1058. <td class="tabledata">0.0023 (2)</td>
    1059. 

  1059. </tr>
    1060. 

  1060. 

  1061. <tr>
    1062. 

  1062. <td class="tabledata">Cr2</td>
    1063. 

  1063. <td class="tabledata">0.0464 (5)</td>
    1064. 

  1064. <td class="tabledata">0.0299 (4)</td>
    1065. 

  1065. <td class="tabledata">0.0544 (5)</td>
    1066. 

  1066. <td class="tabledata">0.0011 (3)</td>
    1067. 

  1067. <td class="tabledata">0.0054 (4)</td>
    1068. 

  1068. <td class="tabledata">0.0004 (3)</td>
    1069. 

  1069. </tr>
    1070. 

  1070. 

  1071. <tr>
    1072. 

  1072. <td class="tabledata">Cl1</td>
    1073. 

  1073. <td class="tabledata">0.0717 (11)</td>
    1074. 

  1074. <td class="tabledata">0.0871 (13)</td>
    1075. 

  1075. <td class="tabledata">0.1666 (19)</td>
    1076. 

  1076. <td class="tabledata">0.0361 (10)</td>
    1077. 

  1077. <td class="tabledata">0.0464 (12)</td>
    1078. 

  1078. <td class="tabledata">0.0408 (12)</td>
    1079. 

  1079. </tr>
    1080. 

  1080. 

  1081. <tr>
    1082. 

  1082. <td class="tabledata">O1</td>
    1083. 

  1083. <td class="tabledata">0.048 (2)</td>
    1084. 

  1084. <td class="tabledata">0.097 (3)</td>
    1085. 

  1085. <td class="tabledata">0.084 (3)</td>
    1086. 

  1086. <td class="tabledata">0.002 (2)</td>
    1087. 

  1087. <td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
    1088. 

  1088. <td class="tabledata">0.002 (2)</td>
    1089. 

  1089. </tr>
    1090. 

  1090. 

  1091. <tr>
    1092. 

  1092. <td class="tabledata">O2</td>
    1093. 

  1093. <td class="tabledata">0.121 (4)</td>
    1094. 

  1094. <td class="tabledata">0.035 (2)</td>
    1095. 

  1095. <td class="tabledata">0.140 (4)</td>
    1096. 

  1096. <td class="tabledata">0.013 (2)</td>
    1097. 

  1097. <td class="tabledata">0.013 (3)</td>
    1098. 

  1098. <td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
    1099. 

  1099. </tr>
    1100. 

  1100. 

  1101. <tr>
    1102. 

  1102. <td class="tabledata">O3</td>
    1103. 

  1103. <td class="tabledata">0.134 (5)</td>
    1104. 

  1104. <td class="tabledata">0.122 (4)</td>
    1105. 

  1105. <td class="tabledata">0.076 (3)</td>
    1106. 

  1106. <td class="tabledata">0.023 (4)</td>
    1107. 

  1107. <td class="tabledata">0.053 (3)</td>
    1108. 

  1108. <td class="tabledata">0.009 (3)</td>
    1109. 

  1109. </tr>
    1110. 

  1110. 

  1111. <tr>
    1112. 

  1112. <td class="tabledata">O4</td>
    1113. 

  1113. <td class="tabledata">0.086 (3)</td>
    1114. 

  1114. <td class="tabledata">0.096 (3)</td>
    1115. 

  1115. <td class="tabledata">0.094 (3)</td>
    1116. 

  1116. <td class="tabledata"><span style="font-family:Times">?</span>0.016 (3)</td>
    1117. 

  1117. <td class="tabledata">0.042 (3)</td>
    1118. 

  1118. <td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
    1119. 

  1119. </tr>
    1120. 

  1120. 

  1121. <tr>
    1122. 

  1122. <td class="tabledata">O5</td>
    1123. 

  1123. <td class="tabledata">0.077 (3)</td>
    1124. 

  1124. <td class="tabledata">0.118 (4)</td>
    1125. 

  1125. <td class="tabledata">0.132 (4)</td>
    1126. 

  1126. <td class="tabledata"><span style="font-family:Times">?</span>0.015 (3)</td>
    1127. 

  1127. <td class="tabledata"><span style="font-family:Times">?</span>0.033 (3)</td>
    1128. 

  1128. <td class="tabledata"><span style="font-family:Times">?</span>0.002 (4)</td>
    1129. 

  1129. </tr>
    1130. 

  1130. 

  1131. <tr>
    1132. 

  1132. <td class="tabledata">O6</td>
    1133. 

  1133. <td class="tabledata">0.052 (2)</td>
    1134. 

  1134. <td class="tabledata">0.0333 (18)</td>
    1135. 

  1135. <td class="tabledata">0.073 (2)</td>
    1136. 

  1136. <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (16)</td>
    1137. 

  1137. <td class="tabledata">0.0079 (17)</td>
    1138. 

  1138. <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (16)</td>
    1139. 

  1139. </tr>
    1140. 

  1140. 

  1141. <tr>
    1142. 

  1142. <td class="tabledata">C1</td>
    1143. 

  1143. <td class="tabledata">0.058 (3)</td>
    1144. 

  1144. <td class="tabledata">0.039 (3)</td>
    1145. 

  1145. <td class="tabledata">0.054 (3)</td>
    1146. 

  1146. <td class="tabledata">0.008 (2)</td>
    1147. 

  1147. <td class="tabledata">0.018 (3)</td>
    1148. 

  1148. <td class="tabledata">0.005 (2)</td>
    1149. 

  1149. </tr>
    1150. 

  1150. 

  1151. <tr>
    1152. 

  1152. <td class="tabledata">C2</td>
    1153. 

  1153. <td class="tabledata">0.074 (4)</td>
    1154. 

  1154. <td class="tabledata">0.041 (3)</td>
    1155. 

  1155. <td class="tabledata">0.071 (4)</td>
    1156. 

  1156. <td class="tabledata">0.004 (3)</td>
    1157. 

  1157. <td class="tabledata">0.007 (3)</td>
    1158. 

  1158. <td class="tabledata"><span style="font-family:Times">?</span>0.003 (3)</td>
    1159. 

  1159. </tr>
    1160. 

  1160. 

  1161. <tr>
    1162. 

  1162. <td class="tabledata">C3</td>
    1163. 

  1163. <td class="tabledata">0.076 (4)</td>
    1164. 

  1164. <td class="tabledata">0.055 (3)</td>
    1165. 

  1165. <td class="tabledata">0.057 (3)</td>
    1166. 

  1166. <td class="tabledata">0.008 (3)</td>
    1167. 

  1167. <td class="tabledata">0.010 (3)</td>
    1168. 

  1168. <td class="tabledata"><span style="font-family:Times">?</span>0.005 (3)</td>
    1169. 

  1169. </tr>
    1170. 

  1170. 

  1171. <tr>
    1172. 

  1172. <td class="tabledata">C4</td>
    1173. 

  1173. <td class="tabledata">0.054 (3)</td>
    1174. 

  1174. <td class="tabledata">0.045 (3)</td>
    1175. 

  1175. <td class="tabledata">0.071 (4)</td>
    1176. 

  1176. <td class="tabledata"><span style="font-family:Times">?</span>0.008 (3)</td>
    1177. 

  1177. <td class="tabledata">0.014 (3)</td>
    1178. 

  1178. <td class="tabledata">0.000 (3)</td>
    1179. 

  1179. </tr>
    1180. 

  1180. 

  1181. <tr>
    1182. 

  1182. <td class="tabledata">C5</td>
    1183. 

  1183. <td class="tabledata">0.061 (4)</td>
    1184. 

  1184. <td class="tabledata">0.052 (3)</td>
    1185. 

  1185. <td class="tabledata">0.088 (4)</td>
    1186. 

  1186. <td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
    1187. 

  1187. <td class="tabledata"><span style="font-family:Times">?</span>0.002 (3)</td>
    1188. 

  1188. <td class="tabledata"><span style="font-family:Times">?</span>0.003 (3)</td>
    1189. 

  1189. </tr>
    1190. 

  1190. 

  1191. <tr>
    1192. 

  1192. <td class="tabledata">C6</td>
    1193. 

  1193. <td class="tabledata">0.044 (3)</td>
    1194. 

  1194. <td class="tabledata">0.036 (3)</td>
    1195. 

  1195. <td class="tabledata">0.052 (3)</td>
    1196. 

  1196. <td class="tabledata">0.000 (2)</td>
    1197. 

  1197. <td class="tabledata">0.003 (2)</td>
    1198. 

  1198. <td class="tabledata">0.002 (2)</td>
    1199. 

  1199. </tr>
    1200. 

  1200. 

  1201. <tr>
    1202. 

  1202. <td class="tabledata">C7</td>
    1203. 

  1203. <td class="tabledata">0.048 (3)</td>
    1204. 

  1204. <td class="tabledata">0.049 (3)</td>
    1205. 

  1205. <td class="tabledata">0.160 (7)</td>
    1206. 

  1206. <td class="tabledata">0.008 (3)</td>
    1207. 

  1207. <td class="tabledata">0.016 (4)</td>
    1208. 

  1208. <td class="tabledata">0.004 (4)</td>
    1209. 

  1209. </tr>
    1210. 

  1210. 

  1211. <tr>
    1212. 

  1212. <td class="tabledata">C8</td>
    1213. 

  1213. <td class="tabledata">0.073 (4)</td>
    1214. 

  1214. <td class="tabledata">0.076 (4)</td>
    1215. 

  1215. <td class="tabledata">0.058 (4)</td>
    1216. 

  1216. <td class="tabledata"><span style="font-family:Times">?</span>0.007 (4)</td>
    1217. 

  1217. <td class="tabledata"><span style="font-family:Times">?</span>0.020 (3)</td>
    1218. 

  1218. <td class="tabledata">0.016 (3)</td>
    1219. 

  1219. </tr>
    1220. 

  1220. 

  1221. <tr>
    1222. 

  1222. <td class="tabledata">C9</td>
    1223. 

  1223. <td class="tabledata">0.115 (6)</td>
    1224. 

  1224. <td class="tabledata">0.071 (4)</td>
    1225. 

  1225. <td class="tabledata">0.041 (3)</td>
    1226. 

  1226. <td class="tabledata">0.015 (4)</td>
    1227. 

  1227. <td class="tabledata">0.004 (3)</td>
    1228. 

  1228. <td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
    1229. 

  1229. </tr>
    1230. 

  1230. 

  1231. <tr>
    1232. 

  1232. <td class="tabledata">C10</td>
    1233. 

  1233. <td class="tabledata">0.083 (5)</td>
    1234. 

  1234. <td class="tabledata">0.099 (5)</td>
    1235. 

  1235. <td class="tabledata">0.047 (3)</td>
    1236. 

  1236. <td class="tabledata"><span style="font-family:Times">?</span>0.006 (4)</td>
    1237. 

  1237. <td class="tabledata">0.019 (3)</td>
    1238. 

  1238. <td class="tabledata">0.015 (3)</td>
    1239. 

  1239. </tr>
    1240. 

  1240. 

  1241. <tr>
    1242. 

  1242. <td class="tabledata">C11</td>
    1243. 

  1243. <td class="tabledata">0.124 (6)</td>
    1244. 

  1244. <td class="tabledata">0.049 (3)</td>
    1245. 

  1245. <td class="tabledata">0.050 (4)</td>
    1246. 

  1246. <td class="tabledata"><span style="font-family:Times">?</span>0.013 (4)</td>
    1247. 

  1247. <td class="tabledata">0.002 (4)</td>
    1248. 

  1248. <td class="tabledata">0.014 (3)</td>
    1249. 

  1249. </tr>
    1250. 

  1250. 

  1251. <tr>
    1252. 

  1252. <td class="tabledata">C12</td>
    1253. 

  1253. <td class="tabledata">0.084 (5)</td>
    1254. 

  1254. <td class="tabledata">0.065 (4)</td>
    1255. 

  1255. <td class="tabledata">0.061 (4)</td>
    1256. 

  1256. <td class="tabledata">0.026 (4)</td>
    1257. 

  1257. <td class="tabledata">0.005 (3)</td>
    1258. 

  1258. <td class="tabledata">0.020 (3)</td>
    1259. 

  1259. </tr>
    1260. 

  1260. 

  1261. <tr>
    1262. 

  1262. <td class="tabledata">C13</td>
    1263. 

  1263. <td class="tabledata">0.104 (6)</td>
    1264. 

  1264. <td class="tabledata">0.093 (5)</td>
    1265. 

  1265. <td class="tabledata">0.048 (3)</td>
    1266. 

  1266. <td class="tabledata"><span style="font-family:Times">?</span>0.021 (4)</td>
    1267. 

  1267. <td class="tabledata">0.019 (4)</td>
    1268. 

  1268. <td class="tabledata"><span style="font-family:Times">?</span>0.003 (3)</td>
    1269. 

  1269. </tr>
    1270. 

  1270. 

  1271. <tr>
    1272. 

  1272. <td class="tabledata">C14</td>
    1273. 

  1273. <td class="tabledata">0.100 (5)</td>
    1274. 

  1274. <td class="tabledata">0.094 (5)</td>
    1275. 

  1275. <td class="tabledata">0.048 (3)</td>
    1276. 

  1276. <td class="tabledata"><span style="font-family:Times">?</span>0.010 (5)</td>
    1277. 

  1277. <td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
    1278. 

  1278. <td class="tabledata">0.023 (3)</td>
    1279. 

  1279. </tr>
    1280. 

  1280. 

  1281. <tr>
    1282. 

  1282. <td class="tabledata">C15</td>
    1283. 

  1283. <td class="tabledata">0.104 (6)</td>
    1284. 

  1284. <td class="tabledata">0.185 (10)</td>
    1285. 

  1285. <td class="tabledata">0.053 (4)</td>
    1286. 

  1286. <td class="tabledata"><span style="font-family:Times">?</span>0.072 (7)</td>
    1287. 

  1287. <td class="tabledata"><span style="font-family:Times">?</span>0.021 (4)</td>
    1288. 

  1288. <td class="tabledata"><span style="font-family:Times">?</span>0.008 (5)</td>
    1289. 

  1289. </tr>
    1290. 

  1290. 

  1291. <tr>
    1292. 

  1292. <td class="tabledata">C16</td>
    1293. 

  1293. <td class="tabledata">0.232 (12)</td>
    1294. 

  1294. <td class="tabledata">0.088 (6)</td>
    1295. 

  1295. <td class="tabledata">0.047 (4)</td>
    1296. 

  1296. <td class="tabledata"><span style="font-family:Times">?</span>0.088 (8)</td>
    1297. 

  1297. <td class="tabledata">0.009 (6)</td>
    1298. 

  1298. <td class="tabledata"><span style="font-family:Times">?</span>0.022 (4)</td>
    1299. 

  1299. </tr>
    1300. 

  1300. 

  1301. <tr>
    1302. 

  1302. <td class="tabledata">C17</td>
    1303. 

  1303. <td class="tabledata">0.188 (10)</td>
    1304. 

  1304. <td class="tabledata">0.076 (5)</td>
    1305. 

  1305. <td class="tabledata">0.058 (4)</td>
    1306. 

  1306. <td class="tabledata">0.042 (6)</td>
    1307. 

  1307. <td class="tabledata">0.032 (5)</td>
    1308. 

  1308. <td class="tabledata"><span style="font-family:Times">?</span>0.012 (4)</td>
    1309. 

  1309. </tr>
    1310. 

  1310. </table>
    1311. 

  1311. </div>
    1312. 

  1312. 

  1313. <!-- endtablewrapadpsdiv -->
    1314. 

  1314. <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
    1315. 

  1315. parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    1316. 

  1316. <!-- endtoplinkspan --><!-- startgeom -->
    1317. 

  1317. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1318. 

  1318. <colgroup span="4">
    1319. 

  1319. <col width="30%"/>
    1320. 

  1320. <col width="20%"/>
    1321. 

  1321. <col width="30%"/>
    1322. 

  1322. <col width="20%"/></colgroup>
    1323. 

  1323. 

  1324. <tr>
    1325. 

  1325. <td width="30%" class="tabledata">Zr1-O6</td>
    1326. 

  1326. <td width="20%" class="tabledata">2.041 (3)</td>
    1327. 

  1327. <td width="30%" class="tabledata">C6-C7</td>
    1328. 

  1328. <td width="20%" class="tabledata">1.498 (7)</td>
    1329. 

  1329. </tr>
    1330. 

  1330. 

  1331. <tr>
    1332. 

  1332. <td width="30%" class="tabledata">Zr1-Cl1</td>
    1333. 

  1333. <td width="20%" class="tabledata">2.4205 (16)</td>
    1334. 

  1334. <td width="30%" class="tabledata">C7-H7A</td>
    1335. 

  1335. <td width="20%" class="tabledata">0.9800</td>
    1336. 

  1336. </tr>
    1337. 

  1337. 

  1338. <tr>
    1339. 

  1339. <td width="30%" class="tabledata">Zr1-C16</td>
    1340. 

  1340. <td width="20%" class="tabledata">2.463 (7)</td>
    1341. 

  1341. <td width="30%" class="tabledata">C7-H7B</td>
    1342. 

  1342. <td width="20%" class="tabledata">0.9800</td>
    1343. 

  1343. </tr>
    1344. 

  1344. 

  1345. <tr>
    1346. 

  1346. <td width="30%" class="tabledata">Zr1-C17</td>
    1347. 

  1347. <td width="20%" class="tabledata">2.470 (6)</td>
    1348. 

  1348. <td width="30%" class="tabledata">C7-H7C</td>
    1349. 

  1349. <td width="20%" class="tabledata">0.9800</td>
    1350. 

  1350. </tr>
    1351. 

  1351. 

  1352. <tr>
    1353. 

  1353. <td width="30%" class="tabledata">Zr1-C12</td>
    1354. 

  1354. <td width="20%" class="tabledata">2.476 (5)</td>
    1355. 

  1355. <td width="30%" class="tabledata">C8-C12</td>
    1356. 

  1356. <td width="20%" class="tabledata">1.373 (8)</td>
    1357. 

  1357. </tr>
    1358. 

  1358. 

  1359. <tr>
    1360. 

  1360. <td width="30%" class="tabledata">Zr1-C11</td>
    1361. 

  1361. <td width="20%" class="tabledata">2.483 (5)</td>
    1362. 

  1362. <td width="30%" class="tabledata">C8-C9</td>
    1363. 

  1363. <td width="20%" class="tabledata">1.387 (9)</td>
    1364. 

  1364. </tr>
    1365. 

  1365. 

  1366. <tr>
    1367. 

  1367. <td width="30%" class="tabledata">Zr1-C15</td>
    1368. 

  1368. <td width="20%" class="tabledata">2.490 (6)</td>
    1369. 

  1369. <td width="30%" class="tabledata">C8-H8</td>
    1370. 

  1370. <td width="20%" class="tabledata">0.9500</td>
    1371. 

  1371. </tr>
    1372. 

  1372. 

  1373. <tr>
    1374. 

  1374. <td width="30%" class="tabledata">Zr1-C8</td>
    1375. 

  1375. <td width="20%" class="tabledata">2.492 (5)</td>
    1376. 

  1376. <td width="30%" class="tabledata">C9-C10</td>
    1377. 

  1377. <td width="20%" class="tabledata">1.400 (9)</td>
    1378. 

  1378. </tr>
    1379. 

  1379. 

  1380. <tr>
    1381. 

  1381. <td width="30%" class="tabledata">Zr1-C9</td>
    1382. 

  1382. <td width="20%" class="tabledata">2.500 (5)</td>
    1383. 

  1383. <td width="30%" class="tabledata">C9-H9</td>
    1384. 

  1384. <td width="20%" class="tabledata">0.9500</td>
    1385. 

  1385. </tr>
    1386. 

  1386. 

  1387. <tr>
    1388. 

  1388. <td width="30%" class="tabledata">Zr1-C10</td>
    1389. 

  1389. <td width="20%" class="tabledata">2.503 (5)</td>
    1390. 

  1390. <td width="30%" class="tabledata">C10-C11</td>
    1391. 

  1391. <td width="20%" class="tabledata">1.354 (9)</td>
    1392. 

  1392. </tr>
    1393. 

  1393. 

  1394. <tr>
    1395. 

  1395. <td width="30%" class="tabledata">Zr1-C14</td>
    1396. 

  1396. <td width="20%" class="tabledata">2.504 (6)</td>
    1397. 

  1397. <td width="30%" class="tabledata">C10-H10</td>
    1398. 

  1398. <td width="20%" class="tabledata">0.9500</td>
    1399. 

  1399. </tr>
    1400. 

  1400. 

  1401. <tr>
    1402. 

  1402. <td width="30%" class="tabledata">Zr1-C13</td>
    1403. 

  1403. <td width="20%" class="tabledata">2.517 (6)</td>
    1404. 

  1404. <td width="30%" class="tabledata">C11-C12</td>
    1405. 

  1405. <td width="20%" class="tabledata">1.374 (9)</td>
    1406. 

  1406. </tr>
    1407. 

  1407. 

  1408. <tr>
    1409. 

  1409. <td width="30%" class="tabledata">Cr2-C2</td>
    1410. 

  1410. <td width="20%" class="tabledata">1.875 (6)</td>
    1411. 

  1411. <td width="30%" class="tabledata">C11-H11</td>
    1412. 

  1412. <td width="20%" class="tabledata">0.9500</td>
    1413. 

  1413. </tr>
    1414. 

  1414. 

  1415. <tr>
    1416. 

  1416. <td width="30%" class="tabledata">Cr2-C5</td>
    1417. 

  1417. <td width="20%" class="tabledata">1.885 (6)</td>
    1418. 

  1418. <td width="30%" class="tabledata">C12-H12</td>
    1419. 

  1419. <td width="20%" class="tabledata">0.9500</td>
    1420. 

  1420. </tr>
    1421. 

  1421. 

  1422. <tr>
    1423. 

  1423. <td width="30%" class="tabledata">Cr2-C3</td>
    1424. 

  1424. <td width="20%" class="tabledata">1.889 (6)</td>
    1425. 

  1425. <td width="30%" class="tabledata">C13-C14</td>
    1426. 

  1426. <td width="20%" class="tabledata">1.358 (9)</td>
    1427. 

  1427. </tr>
    1428. 

  1428. 

  1429. <tr>
    1430. 

  1430. <td width="30%" class="tabledata">Cr2-C4</td>
    1431. 

  1431. <td width="20%" class="tabledata">1.892 (6)</td>
    1432. 

  1432. <td width="30%" class="tabledata">C13-C17</td>
    1433. 

  1433. <td width="20%" class="tabledata">1.362 (9)</td>
    1434. 

  1434. </tr>
    1435. 

  1435. 

  1436. <tr>
    1437. 

  1437. <td width="30%" class="tabledata">Cr2-C1</td>
    1438. 

  1438. <td width="20%" class="tabledata">1.910 (6)</td>
    1439. 

  1439. <td width="30%" class="tabledata">C13-H13</td>
    1440. 

  1440. <td width="20%" cl…
    1441.