FILEID collect Tue Oct 17 1 4.00 09/29/08 15:38:46 2008src0980 SITEID Southampton TITLE /diska/2008src0980 CHEM C14H16Cl2N2O2Si CELL 8.1291 10.8097 11.8595 109.3209 103.3963 100.0021 920.421 CELLSD 0.0003 0.0004 0.0005 0.0020 0.0021 0.0025 0.066 ORT1 9.6615000e-02 7.7510355e-02 6.8144141e-02 ORT2 -9.8673927e-03 -4.5367597e-02 6.0213427e-02 ORT3 8.8628726e-02 -4.8305006e-02 -2.4091136e-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 CutBlock DNSMET ? CCOLOR Colourless CSIZE 0.22 x 0.13 x 0.06 ADPAR 313.9025 295.7555 3.0000 512 ADCOR -0.3531 -1.2643 0.0000 0.0510 -0.6222 -0.2245 BRAVAIS Triclinic P REF1K 0 0 0 0.000 0.000 0.000 0.000 1.22 0.92 1260.67 25.09 0.497363 -0.416488 0.895168 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 435.39 132.72 1738.49 28.57 0.078554 0.540421 0.365277 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 134.02 226.63 477.49 12.59 0.194111 -0.436861 0.374849 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.82 172.29 311.93 11.68 0.199109 -0.338832 0.516843 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 238.36 207.13 3327.09 41.45 0.071973 -0.132633 0.354495 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 353.63 174.85 835.12 17.58 0.028979 0.261571 0.338398 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 343.04 197.10 273.46 8.44 0.015021 0.204820 0.283471 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.89 221.54 28065 116 -0.000707 0.247591 0.184968 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.89 237.92 1465.63 25.01 0.017265 0.487372 0.045706 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.53 229.43 895.50 18.54 -0.003875 0.272784 0.148885 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.87 199.46 412.48 12.89 0.046380 0.578929 0.140677 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 88.58 311.63 523.23 25.50 0.261465 -0.623336 0.162344 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 19.22 306.41 208.00 7.64 0.367182 -0.739487 0.224665 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 141.56 271.74 637.36 14.96 0.177144 -0.469734 0.238243 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.62 255.26 692.73 16.01 0.069556 -0.227665 0.218173 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.59 286.21 179.87 5.58 0.038728 -0.173176 0.091066 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.20 255.92 615.00 13.04 0.069924 -0.229655 0.216516 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 341.74 280.27 3395.06 40.89 -0.010840 0.107631 0.021346 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 343.64 285.07 120.77 4.43 -0.011041 0.108350 0.003754 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.53 260.64 6426.90 48.87 -0.012535 0.209837 0.058987 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.26 275.44 1036.09 22.34 0.010423 0.447219 -0.070078 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.90 379.30 338.00 10.27 0.224161 -0.582834 -0.072533 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.02 407.39 94.00 3.99 0.193837 -0.513019 -0.193371 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.68 364.91 585.20 13.66 0.107245 -0.361746 -0.118613 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.45 346.55 222.00 7.87 0.068575 -0.268982 -0.090226 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 333.84 382.13 2889.50 33.55 0.035936 -0.027858 -0.294997 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.82 353.05 142.50 4.46 0.010732 0.187576 -0.261445 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 515.23 401.98 435.00 14.12 0.108443 0.494264 -0.490397 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 601.33 342.28 121.00 6.18 0.159935 0.764045 -0.369971 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 274.83 440.80 1653.00 28.15 0.124099 -0.257855 -0.402881 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 405.50 471.26 279.25 7.82 0.125282 0.106098 -0.603096 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 395.14 19.43 94.45 2.69 -0.506457 0.197519 0.674042 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.40 18.98 71.71 2.28 -0.520280 0.198452 0.669186 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.49 17.46 109.66 2.84 -0.516218 0.200210 0.674255 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.99 121.42 1149.46 18.82 0.191586 0.195751 0.628629 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.97 119.20 756.10 17.62 0.186183 0.196547 0.633443 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 334.92 149.42 2879.77 28.13 -0.230021 0.053988 0.430397 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.24 130.71 1298.13 21.25 -0.372710 0.067435 0.437296 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.03 105.20 201.74 8.66 -0.644975 0.120291 0.398294 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.57 214.42 263.96 9.81 0.374742 0.170289 0.397094 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 356.03 188.11 676.76 15.25 -0.255279 0.019025 0.296682 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 440.59 229.64 1215.29 24.27 -0.471354 0.015515 0.079586 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.05 210.86 730.00 17.15 -0.377644 0.009098 0.176967 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 515.44 245.39 127.00 6.21 -0.660641 0.065443 -0.039946 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 542.52 233.13 405.50 12.00 -0.736702 0.094202 -0.028117 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 86.66 320.77 103.00 5.29 0.634840 0.266618 0.137785 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.23 260.32 334.75 10.29 0.367932 0.127826 0.244381 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 346.19 261.53 11022 67.94 -0.143224 -0.010680 0.077456 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 341.01 255.94 235.00 6.70 -0.132803 -0.008753 0.100940 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 419.67 300.70 366.00 11.45 -0.333480 -0.001770 -0.122733 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.03 309.97 257.90 9.66 -0.438684 0.019683 -0.186020 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 21.31 363.02 159.78 6.52 0.776189 0.379463 0.073580 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.02 398.98 2030.80 30.83 0.251602 0.088040 -0.274169 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 205.91 349.06 1330.50 23.66 0.380394 0.111292 -0.057433 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.51 395.98 1263.00 22.80 0.429213 0.148153 -0.194089 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 334.17 367.86 115.00 4.68 0.012376 0.024775 -0.251653 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.49 355.33 233.50 7.76 -0.088262 0.011043 -0.239852 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.09 400.28 423.97 11.16 -0.238790 0.054130 -0.429808 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.57 450.91 332.25 9.43 -0.399106 0.140753 -0.608272 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 546.66 420.89 127.00 5.97 -0.552601 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211.33 1695.91 28.25 -0.127554 0.284133 0.383002 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 285.49 211.59 13598 64.47 -0.031250 -0.006345 0.297709 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 349.47 209.52 361.00 11.90 -0.006630 -0.211683 0.238723 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 434.96 237.62 1117.00 23.29 -0.009915 -0.446907 0.060776 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.29 331.43 366.50 10.50 -0.225121 0.583325 0.082338 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.46 295.87 628.72 16.29 -0.108008 0.363144 0.120537 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 401.03 325.76 28652 123 0.000737 -0.247170 -0.184599 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.69 286.88 6757.84 60.57 0.013262 -0.213173 -0.036220 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 404.99 306.03 655.12 16.41 0.005607 -0.281775 -0.125724 0.000 0.000 0.000 0.000 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