FILEID collect Tue Oct 17 1 4.00 03/13/09 13:26:38 2009src0246 SITEID Southampton TITLE /diska/2009src0246 CHEM C15H11Cl3F6N2O2Si CELL 7.9738 8.4697 10.8836 90.0000 102.6515 90.0000 717.185 CELLSD 0.0007 0.0009 0.0011 0.0000 0.0058 0.0000 0.124 ORT1 -9.5581474e-02 7.9004153e-02 -1.4884805e-02 ORT2 -3.4241772e-02 -3.4139313e-02 -8.9912668e-02 ORT3 -7.8941728e-02 -8.0848789e-02 2.3421446e-02 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 Block DNSMET ? CCOLOR Colourless CSIZE 0.33 x 0.23 x 0.17 ADPAR 314.0186 296.1418 3.5000 512 ADCOR -0.3410 -1.3068 0.0000 0.0509 -0.6257 -0.2237 BRAVAIS Monoclinic(b-unique) P FACE 3.00 4.00 0.00 0.150 FACE 2.00 -3.00 0.00 0.083 FACE 0.00 0.00 -1.00 0.088 FACE -1.00 0.00 8.00 0.064 FACE -6.00 -1.00 6.00 0.077 FACE 3.00 -4.00 -5.00 0.080 FACE -4.00 5.00 7.00 0.041 FACE 1.00 0.00 -1.00 0.105 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.26 3.55 280.61 7.49 0.495989 -0.419335 0.891831 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.19 143.75 253.06 7.61 0.064552 0.500638 0.349530 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 198.64 237.79 105.05 5.51 0.104475 -0.283882 0.296580 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.46 194.55 3515.77 43.92 0.020965 0.158424 0.308714 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.09 207.65 3426.88 41.16 0.006627 0.253655 0.232301 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 394.54 205.34 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235.66 90.00 4.09 0.380311 0.153489 0.331508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.63 187.18 547.45 13.96 0.384665 0.206889 0.484190 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 240.95 182.44 11236 37.48 0.094680 0.084163 0.425806 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.46 181.91 5880.87 22.51 0.083627 0.081296 0.424403 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 236.97 186.43 6755.46 39.76 0.111339 0.085340 0.417615 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.74 190.16 1223.67 17.46 0.137161 0.090139 0.412735 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 307.20 215.80 18113 96.77 -0.070088 0.017055 0.264517 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.45 199.62 465.39 9.66 -0.257039 0.011429 0.258587 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.93 246.50 577.91 14.98 -0.343609 -0.004573 0.066410 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.95 200.38 704.79 13.95 -0.260963 0.010880 0.254679 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.56 169.81 68.00 3.30 -0.361562 0.033133 0.320730 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 496.97 172.06 541.71 12.19 -0.673976 0.083298 0.190268 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.00 177.58 313.60 7.38 -0.680038 0.082813 0.170600 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.72 181.38 150.77 4.90 -0.679025 0.081011 0.159231 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 206.29 330.01 493.00 13.78 0.361957 0.101868 0.002668 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.54 274.89 190.72 7.20 -0.174635 -0.013504 0.020617 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 406.11 251.63 242.10 8.36 -0.344907 -0.005191 0.047925 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 513.73 309.78 147.40 6.24 -0.593105 0.062520 -0.227752 0.000 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