FILEID collect Tue Oct 17 1 4.00 10/02/07 12:14:54 2007may0020 SITEID Southampton TITLE /diska/2007may0020 CHEM C5 H4 O3 CELL 5.1078 5.8535 16.0142 90.0000 90.6238 90.0000 478.772 CELLSD 0.0004 0.0005 0.0014 0.0000 0.0054 0.0000 0.070 ORT1 -7.1661848e-02 9.3884490e-02 4.6907725e-02 ORT2 6.0614926e-02 -1.1815336e-01 4.1225699e-02 ORT3 1.7230108e-01 8.0613494e-02 5.7936567e-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 Plate DNSMET ? CCOLOR Colourless CSIZE 0.22 x 0.12 x 0.02 ADPAR 313.8879 296.3129 3.0000 512 ADCOR -0.3555 -1.3258 0.0000 0.0533 -0.6169 -0.2040 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 0.99 0.40 1004.03 21.64 0.498737 -0.415403 0.896738 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 58.97 80.67 188.00 7.13 0.376373 -0.411703 0.758168 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 485.43 59.96 370.70 10.54 0.176191 0.710605 0.485420 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 39.00 165.97 138.00 7.21 0.355749 -0.559222 0.575278 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.90 164.05 608.41 12.18 0.037483 0.289394 0.365528 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.44 163.36 3285.50 33.83 0.048239 0.488510 0.293990 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 438.70 154.91 159.50 6.16 0.060565 0.532890 0.302711 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.21 235.18 97.00 5.15 0.090309 -0.244892 0.294510 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.93 168.61 532.50 11.59 0.044679 0.488302 0.277424 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 205.01 282.46 918.90 20.00 0.092347 -0.316488 0.153501 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.23 301.12 3443.80 41.82 0.007874 0.399281 -0.142113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.46 402.05 555.33 15.61 0.261886 -0.630747 -0.118449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.67 404.53 224.00 7.62 0.179457 -0.487318 -0.194370 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.11 349.00 15617 85.75 0.067218 -0.262862 -0.099064 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 429.10 361.69 385.07 10.91 0.026004 0.294758 -0.318345 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.89 361.67 72.00 2.96 0.014677 0.083398 -0.258204 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 514.06 364.03 1123.00 21.60 0.082331 0.535129 -0.384266 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 338.90 428.25 60.00 3.31 0.078318 -0.055239 -0.432660 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.47 560.03 481.39 12.33 0.244867 -0.087397 -0.761646 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.16 3.16 1090.12 40.54 0.414935 0.494626 0.892940 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.50 43.59 286.52 7.46 -0.611957 0.176719 0.573073 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 433.94 119.66 344.02 12.47 -0.546356 0.090806 0.402616 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 238.76 234.85 1240.64 21.36 0.164142 0.060726 0.271501 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.30 184.64 2410.25 28.25 -0.472426 0.032783 0.231779 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 576.21 196.68 145.90 6.12 -0.837921 0.141041 0.044704 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 206.49 295.33 532.20 13.10 0.326136 0.091936 0.111717 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 388.40 303.18 4428.86 46.66 -0.233057 -0.010022 -0.098673 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.03 313.96 361.00 11.09 -0.420252 0.017179 -0.192320 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.54 254.43 219.61 8.80 -0.541637 0.029060 -0.027168 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 88.69 378.69 108.75 6.18 0.671972 0.287203 -0.025979 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 131.39 365.88 205.50 7.51 0.576506 0.218516 -0.030728 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.36 369.46 255.00 10.78 0.257255 0.072705 -0.171654 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 357.09 363.19 13123 74.89 -0.066426 0.016200 -0.258267 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.55 391.02 519.00 13.97 -0.440838 0.080981 -0.445971 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 592.82 345.45 135.00 6.39 -0.743444 0.151113 -0.373086 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 88.35 473.71 551.00 14.10 0.712253 0.355666 -0.275204 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.33 442.22 1493.87 19.65 0.514116 0.216095 -0.296552 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.26 551.54 190.60 7.07 0.584382 0.353808 -0.536842 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 184.48 541.59 131.00 6.44 0.532956 0.320323 -0.543375 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 309.80 529.59 1508.62 21.53 0.214152 0.217378 -0.654159 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.44 2.59 409.55 13.87 -0.496840 0.417246 0.893576 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.50 61.14 773.29 12.26 -0.244217 0.090902 0.759345 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.14 60.72 643.94 16.33 -0.244038 0.088748 0.759890 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.57 13.35 106.50 4.73 -0.206876 -0.417284 0.724101 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.33 47.61 66.00 3.47 -0.227470 -0.854557 0.435165 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.87 127.59 1053.00 19.80 -0.082296 -0.534939 0.384314 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.59 219.33 3215.02 40.61 -0.007827 -0.398725 0.142441 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.25 177.81 425.48 10.53 -0.026154 -0.295131 0.318875 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 91.04 326.90 484.81 13.80 -0.261900 0.630790 0.118290 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 140.79 287.04 469.77 13.95 -0.179259 0.486837 0.194833 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.49 292.43 15293 83.88 -0.067460 0.263206 0.100687 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.50 253.73 165.50 5.26 0.010952 -0.192352 0.091431 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.80 257.74 803.62 15.27 0.011930 -0.198501 0.075091 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 104.10 414.64 86.27 4.74 -0.287853 0.661840 -0.140100 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 235.00 370.28 932.00 20.87 -0.092427 0.317106 -0.152095 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 432.65 376.11 626.70 15.92 -0.037084 -0.289352 -0.364057 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.06 338.85 3281.28 33.52 -0.047891 -0.487430 -0.293465 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.92 336.54 294.50 10.07 -0.059573 -0.533454 -0.297676 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 521.62 372.64 82.37 5.69 -0.093583 -0.545183 -0.412480 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 599.01 388.56 489.75 13.47 -0.176732 -0.710380 -0.487009 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 51.96 468.01 219.00 8.61 -0.397587 0.771802 -0.221487 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.06 563.89 108.00 4.46 -0.356529 0.558973 -0.577007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.79 2.60 416.55 11.68 -0.416639 -0.496455 0.893607 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.49 113.64 1512.60 20.10 -0.213103 -0.217387 0.654835 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.46 119.38 403.11 10.55 0.441688 -0.081168 0.446060 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 506.90 96.93 158.00 6.41 0.743521 -0.151561 0.374465 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 60.27 176.38 109.00 4.48 -0.532614 -0.320517 0.544219 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 36.87 181.58 110.00 4.40 -0.582028 -0.352915 0.538534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 306.33 217.56 10334 76.26 0.065872 -0.016644 0.260351 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.28 247.55 3520.77 38.08 0.233787 0.009918 0.099884 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.97 201.98 299.10 10.12 0.419916 -0.017329 0.193780 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.51 237.05 113.00 5.47 0.541648 -0.029157 0.031514 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 587.60 226.92 153.00 6.28 0.839758 -0.142053 -0.046637 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 25.67 286.49 692.57 15.70 -0.711972 -0.355345 0.274927 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 115.90 258.50 1777.35 28.57 -0.513723 -0.215956 0.296945 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.91 321.05 2132.21 25.20 0.472931 -0.032763 -0.231058 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 124.53 345.34 130.00 5.23 -0.576221 -0.218471 0.035772 0.000 0.000 0.000 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0.482526 0.303450 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.99 156.08 445.84 10.27 0.051546 0.470431 0.323856 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.03 166.62 207.56 6.29 0.035117 0.305733 0.351499 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.24 234.91 120.45 4.29 -0.004913 0.294994 0.124060 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 205.08 282.96 1155.90 21.51 0.092099 -0.316851 0.151952 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.13 296.14 3151.84 32.73 0.007353 0.404402 -0.126524 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.93 301.55 842.50 15.11 -0.011483 0.194921 -0.081041 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 108.48 386.04 409.27 13.96 0.262449 -0.637978 -0.065523 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.31 351.58 14802 80.78 0.066497 -0.258832 -0.109446 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.51 347.94 1023.00 11.34 0.066110 -0.260717 -0.096086 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 429.99 360.56 407.07 11.38 0.025884 0.298667 -0.315762 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.60 2.06 223.53 7.05 0.416412 0.496673 0.894529 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 427.91 37.84 194.00 6.63 -0.580761 0.180195 0.600869 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.26 241.26 1093.17 19.66 0.185130 0.063335 0.255737 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 254.21 232.51 154.00 5.88 0.114675 0.046809 0.264621 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 235.73 238.96 178.47 5.00 0.178031 0.062450 0.261568 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.06 186.34 1842.80 26.76 -0.476034 0.032586 0.224772 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.64 183.71 613.00 15.32 -0.474261 0.033788 0.234057 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.39 246.43 123.75 4.74 -0.203378 -0.009208 0.113857 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 206.81 292.92 563.20 14.64 0.322738 0.091015 0.119064 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.51 308.28 230.00 8.20 0.385783 0.115412 0.087353 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 388.23 305.32 4162.74 35.47 -0.230092 -0.009466 -0.105431 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.87 266.68 70.60 3.86 -0.538664 0.030031 -0.067720 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.14 352.16 162.00 7.55 0.575879 0.217382 0.013528 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.12 360.63 11893 65.40 -0.081985 0.014132 -0.254269 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.93 363.52 6711.75 48.53 -0.075086 0.016184 -0.262062 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.30 392.58 507.31 12.69 -0.438199 0.082241 -0.450225 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