FILEID collect Tue Oct 17 1 4.00 01/08/09 15:45:32 2008lsh167 SITEID Southampton TITLE /diska/2008lsh167 CHEM C10 H11 N1 O3 CELL 7.5138 9.3146 12.8999 90.0000 90.0000 90.0000 902.839 CELLSD 0.0005 0.0007 0.0011 0.0000 0.0000 0.0000 0.119 ORT1 -9.5151597e-02 1.2261628e-02 -5.3674018e-02 ORT2 7.7264022e-02 6.9268281e-02 -3.8804575e-02 ORT3 5.1360422e-02 -8.1487516e-02 -4.1062194e-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 CutLath DNSMET ? CCOLOR Colourless CSIZE 0.18 x 0.012 x 0.08 ADPAR 305.2076 285.2317 3.0000 512 ADCOR -0.5236 0.2953 0.0000 -0.0161 -0.4268 -0.0396 BRAVAIS Orthorhombic P FACE 0.00 -2.00 -1.00 0.081 FACE 0.00 2.00 1.00 0.015 FACE 0.00 3.00 -4.00 0.022 FACE 0.00 -4.00 5.00 0.056 FACE -4.00 1.00 7.00 0.038 FACE 3.00 -1.00 -4.00 0.081 FACE 15.00 1.00 8.00 0.090 FACE -11.00 -1.00 -5.00 0.043 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.22 130.49 1779.00 12.69 0.237641 -0.340731 0.596398 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 105.02 127.68 513.50 6.30 0.237250 -0.333351 0.602218 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.77 141.75 710.31 8.66 0.117737 -0.108159 0.509976 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 334.38 160.55 640.00 6.17 0.030443 0.215140 0.349768 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.88 165.36 317.00 3.78 0.024911 0.242318 0.324783 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 340.66 162.93 167.00 2.02 0.027482 0.230229 0.336858 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.23 107.15 516.50 4.63 0.072196 0.355528 0.457749 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.85 114.64 944.23 5.08 0.065040 0.382304 0.425849 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.00 112.42 1413.00 6.76 0.067028 0.368852 0.437537 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.85 104.46 922.00 8.02 0.075177 0.341083 0.470939 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 434.65 122.31 1048.65 14.83 0.067415 0.512949 0.349380 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.58 108.88 729.00 4.03 0.070488 0.357630 0.452047 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 25.95 236.32 3592.58 23.43 0.302405 -0.613880 0.364560 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 87.38 245.94 484.00 6.38 0.215963 -0.511182 0.304601 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.47 221.07 30914 103 0.004347 0.407204 0.080588 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.11 179.24 30261 93.70 0.014403 0.323498 0.250202 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.02 204.34 488.60 5.06 0.000674 0.248767 0.194697 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.36 237.87 1081.00 11.28 0.015001 0.480003 -0.002150 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.23 229.31 831.00 8.73 0.028059 0.537387 0.004818 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.45 209.83 1069.00 11.26 0.032109 0.547451 0.064191 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 477.82 221.84 455.50 6.27 0.029112 0.540484 0.027965 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 493.63 250.48 2536.00 16.25 0.033925 0.553293 -0.069950 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 586.90 178.95 619.62 8.83 0.126043 0.806353 0.048425 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 547.93 231.32 279.50 5.37 0.077643 0.692021 -0.060416 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.73 257.45 21831 62.97 0.239859 -0.557696 0.283638 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.90 256.30 2492.69 24.19 0.151030 -0.418427 0.241627 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 99.83 291.66 1397.00 16.50 0.201056 -0.531974 0.166008 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.07 302.00 25962 72.95 0.038404 -0.183046 0.004272 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.86 277.00 50762 125 -0.011214 0.259144 -0.058353 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 423.97 294.63 6576.50 44.38 -0.000213 0.330447 -0.142037 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.01 307.49 3043.40 24.56 0.018055 0.408387 -0.209308 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 583.99 272.56 2164.50 16.05 0.106883 0.730516 -0.200191 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.09 346.64 2421.50 17.58 0.261324 -0.638365 0.034908 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.30 360.45 11612 45.75 0.146156 -0.448194 -0.093062 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.23 335.59 696.00 7.25 0.124876 -0.411883 -0.025806 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.59 341.40 57610 142 0.081648 -0.305270 -0.086767 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.76 336.48 316.50 2.98 0.005238 0.114399 -0.215476 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 505.75 383.67 2712.42 18.76 0.086123 0.449059 -0.455462 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 317.97 447.99 280.00 3.35 0.111536 -0.111975 -0.491557 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.31 439.82 4301.73 22.81 0.115800 0.305845 -0.579556 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 599.32 432.31 3759.69 21.50 0.191031 0.601722 -0.608513 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.65 513.78 397.10 5.44 0.263365 -0.455178 -0.527335 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 224.95 499.16 214.50 4.22 0.222689 -0.380211 -0.525961 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 192.72 514.00 897.60 11.66 0.265177 -0.459553 -0.525786 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.78 509.56 465.00 6.09 0.178195 0.025795 -0.688530 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.80 508.56 982.50 11.48 0.176950 0.034349 -0.688401 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.76 521.95 889.50 6.52 0.238783 0.392438 -0.780068 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 548.02 519.40 1003.62 7.81 0.238253 0.404176 -0.776240 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.09 19.85 7780.49 33.47 -0.436469 0.166636 0.646475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.00 82.95 860.00 9.53 -0.609623 0.113498 0.414353 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.22 71.02 601.00 8.54 -0.598598 0.122300 0.450700 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 60.30 125.14 314.50 5.35 0.420549 0.293552 0.624179 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 348.74 125.84 54142 109 -0.287553 0.056395 0.429553 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.87 169.20 9825.92 37.54 -0.409995 0.024926 0.249225 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 64.18 210.75 1078.04 6.69 0.517390 0.253332 0.412965 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.83 193.10 513.00 8.87 0.485957 0.250548 0.456184 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 65.68 204.44 533.50 6.63 0.507250 0.252851 0.428751 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.03 226.45 7152.00 22.67 0.340629 0.131351 0.314275 0.000 0.000 0.000 0.000 REF1K 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