FILEID collect Tue Oct 17 1 4.00 01/13/09 17:38:18 2009src0002r SITEID Southampton TITLE /diska/2009src0002r CHEM CELL 6.4630 12.9251 20.8621 90.0000 93.6901 90.0000 1739.101 CELLSD 0.0008 0.0014 0.0023 0.0000 0.0045 0.0000 0.344 ORT1 8.6640188e-02 -1.3581295e-02 -3.7607237e-02 ORT2 1.2582231e-01 -8.7076688e-03 3.0489084e-02 ORT3 -2.9871365e-02 -7.6069674e-02 3.2242321e-03 SOURCE MO 0.71073 0.70930 0.71359 2.00000 0.00 0.00 LIMITS -45.00 60.00 -210.00 210.00 -360.00 360.00 -100.00 100.00 -360.00 360.00 MORPH Prism DNSMET ? CCOLOR Colourless CSIZE 0.1 x 0.06 x 0.02 ADPAR 305.2076 285.2317 3.5300 512 ADCOR -0.5236 0.2953 0.0000 -0.0161 -0.4268 -0.0396 BRAVAIS Monoclinic(b-unique) P FACE 1.00 0.00 0.00 0.058 FACE -1.00 0.00 0.00 0.050 FACE 0.00 1.00 0.00 0.051 FACE 0.00 0.00 1.00 0.020 FACE 0.00 0.00 -1.00 0.018 FACE 1.00 2.00 -1.00 0.026 FACE -1.00 1.00 0.00 0.055 FACE -1.00 -6.00 3.00 0.036 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.99 155.81 6485.20 27.57 0.030463 0.287624 0.338325 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 110.25 220.54 2145.07 16.11 0.189092 -0.435422 0.361007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 206.19 182.00 5806.00 20.48 0.093146 -0.160154 0.402878 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.15 185.30 5600.50 20.04 0.096265 -0.177151 0.397478 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.75 234.27 1686.00 14.81 0.064007 -0.195734 0.242895 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 198.78 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-0.358064 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 56.15 427.61 298.89 5.22 0.324941 -0.702696 -0.171908 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 58.69 431.58 188.50 4.11 0.324699 -0.699896 -0.184553 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.67 444.27 478.00 7.95 0.198948 -0.463268 -0.343232 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.69 419.53 215.09 4.47 0.106622 0.377245 -0.540076 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 561.32 454.33 1188.80 10.02 0.181574 0.500250 -0.647573 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 567.34 445.64 903.00 7.94 0.178069 0.522281 -0.630072 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 563.66 452.53 220.30 2.89 0.181555 0.507147 -0.644260 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 231.22 156.50 339.09 3.88 0.064165 0.087035 0.453530 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.06 160.02 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360.37 163.69 467.00 6.27 0.283905 -0.024501 0.314922 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.31 224.53 8210.00 24.25 -0.281486 -0.105111 0.302345 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.96 193.26 3400.50 26.51 -0.066900 -0.053206 0.338397 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.51 228.56 1348.00 13.34 0.262416 0.008293 0.107676 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 475.80 239.57 753.00 9.08 0.519763 -0.023668 -0.022113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 597.82 205.95 324.70 7.54 0.808700 -0.126171 -0.031295 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 241.53 316.76 10569 39.48 -0.212876 -0.047733 -0.036467 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 382.96 275.57 11948 44.89 0.235370 0.012680 -0.045388 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.40 252.03 1661.00 15.18 0.249505 0.012611 0.031359 0.000 0.000 0.000 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0.000 119.06 210.81 2265.00 21.75 0.404978 0.180418 0.382344 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.28 250.64 18015 52.18 -0.236385 -0.012796 0.040710 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 474.23 201.84 9784.00 44.11 -0.548744 0.033579 0.089510 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.86 228.30 611.00 7.47 -0.522621 0.024235 0.013787 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.23 186.33 725.50 9.30 -0.497161 0.027702 0.159931 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 89.59 284.28 1663.95 12.50 0.545580 0.214234 0.194633 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 141.09 260.38 6962.50 31.70 0.410887 0.144611 0.225622 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.34 281.36 3395.02 26.28 0.399383 0.128013 0.151828 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.10 302.77 1573.00 15.24 0.387409 0.115611 0.075294 0.000 0.000 0.000 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0.000 301.80 466.41 1709.32 16.93 0.168128 0.139160 -0.523159 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.79 414.44 424.00 4.97 0.058309 0.072086 -0.411364 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 437.94 423.14 432.50 6.96 -0.236736 0.085948 -0.519157 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 455.07 417.12 349.50 5.36 -0.287563 0.086481 -0.514142 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 547.11 460.60 382.55 7.19 -0.463111 0.177679 -0.657182 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 273.32 526.43 323.00 4.74 0.273646 0.228399 -0.633439 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.81 536.01 853.00 11.58 0.013280 0.213041 -0.736724 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.36 536.73 590.00 7.53 0.014901 0.214017 -0.737819 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 445.75 499.44 398.28 6.48 -0.184821 0.173328 -0.701218 0.000 0.000 0.000 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