FILEID collect Tue Oct 17 1 4.00 01/30/07 13:23:49 2007jmw001 SITEID Southampton TITLE /diska/2007jmw001 CHEM C7 H8 O3 S CELL 4.9510 7.8949 18.7417 90.0000 90.0000 90.0000 732.569 CELLSD 0.0001 0.0003 0.0007 0.0000 0.0000 0.0000 0.042 ORT1 4.0727161e-02 8.1034338e-02 -3.9543710e-02 ORT2 7.7034621e-02 8.1726477e-02 3.5287258e-02 ORT3 1.8212694e-01 -5.2688904e-02 -6.0827755e-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 CutNeedle DNSMET ? CCOLOR Clear Colourless CSIZE 0.42 x 0.06 x 0.04 ADPAR 313.9457 296.3519 3.0000 512 ADCOR -0.3493 -1.3300 0.0000 0.0651 -0.6200 -0.1868 BRAVAIS Orthorhombic P REF1K 0 0 0 0.000 0.000 0.000 0.000 5.03 48.58 296.29 11.15 0.468506 0.463653 0.819899 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.11 1.66 168.57 6.50 0.415074 0.496871 0.895098 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.14 4.92 111.71 4.25 0.420684 0.495778 0.890132 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.86 46.62 109.06 3.34 0.467984 0.466232 0.823237 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.28 50.65 875.09 17.25 -0.325998 0.163737 0.672239 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.85 73.56 565.93 16.03 -0.557567 0.137779 0.523727 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 60.00 132.89 747.67 16.69 0.478164 0.342172 0.647076 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 58.61 130.71 319.19 10.11 0.478029 0.345314 0.652291 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.50 106.15 85.24 4.75 0.352987 0.301179 0.695962 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 278.95 88.06 2146.09 32.80 -0.127117 0.142505 0.640932 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.16 114.23 545.40 15.40 -0.363732 0.084898 0.490643 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.79 166.72 485.40 14.26 -0.442941 0.040722 0.300994 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.67 123.83 237.00 9.21 -0.680457 0.113700 0.331160 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.12 129.06 168.04 7.57 -0.638069 0.099607 0.335487 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 503.03 120.02 149.84 6.38 -0.722210 0.127913 0.322122 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 71.04 224.33 281.67 8.76 0.568966 0.289428 0.417269 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.49 223.29 191.31 5.46 0.570776 0.292014 0.420757 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.18 203.10 4137.34 46.91 0.160050 0.085703 0.377608 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.11 197.54 874.50 20.24 -0.242842 0.013182 0.271148 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 466.12 211.95 613.60 15.76 -0.560732 0.038089 0.108547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 481.24 208.80 236.00 8.54 -0.604453 0.050081 0.102301 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.44 327.34 869.75 21.50 0.478315 0.160296 0.056178 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 118.76 278.41 186.25 7.22 0.528510 0.211479 0.237409 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.23 276.38 9788.28 70.40 0.237687 0.063416 0.149218 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 196.46 301.26 2923.50 38.15 0.360082 0.105372 0.102756 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.45 282.25 181.00 7.66 0.243568 0.063374 0.130380 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 354.72 270.63 9221.70 64.69 -0.161064 -0.012863 0.041069 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 463.96 287.82 1285.00 24.19 -0.480217 0.020058 -0.120807 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 477.80 286.02 170.00 8.05 -0.521317 0.029758 -0.127327 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 559.36 254.41 343.50 10.44 -0.757287 0.106119 -0.100516 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 40.13 335.62 107.70 4.54 0.728688 0.342414 0.133765 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.24 401.89 784.00 19.12 0.486867 0.177920 -0.186185 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.88 354.52 344.00 12.22 0.569516 0.213543 0.003067 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.10 411.71 1142.06 24.61 -0.159706 0.058198 -0.443114 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.14 361.26 1334.29 26.86 -0.476224 0.062342 -0.362163 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.48 433.14 1201.10 22.99 0.576290 0.242599 -0.239314 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 140.91 434.47 445.00 13.98 0.595645 0.254613 -0.233323 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 107.09 470.22 297.20 11.56 0.677139 0.329178 -0.287641 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.73 433.34 1314.10 27.79 0.575825 0.242456 -0.240127 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 236.36 449.32 1242.90 23.76 0.370466 0.163716 -0.381738 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 200.65 483.57 713.63 18.35 0.478747 0.236255 -0.429046 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 507.08 471.57 308.85 12.83 -0.393911 0.165114 -0.658199 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 74.69 510.42 566.70 17.34 0.742379 0.404784 -0.345702 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 66.93 510.69 231.39 9.49 0.755120 0.414174 -0.337445 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 269.46 537.58 1047.00 22.13 0.326158 0.249310 -0.630254 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 157.76 27.03 1155.26 21.65 -0.126391 -0.310001 0.837674 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.02 46.71 470.50 14.84 0.394893 -0.164537 0.656827 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 568.05 72.19 174.30 6.16 0.881595 -0.217812 0.361246 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 81.29 114.16 386.00 11.50 -0.410969 -0.324695 0.684075 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 27.67 93.72 67.00 3.46 -0.487450 -0.408253 0.735250 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.34 130.78 1132.77 22.46 -0.324198 -0.248491 0.630393 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.51 142.51 1319.00 23.72 0.477230 -0.062840 0.363215 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.81 148.84 707.29 17.14 0.319104 -0.050560 0.403182 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 530.68 97.42 84.00 4.75 0.796111 -0.167637 0.345960 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.20 219.35 1298.75 27.94 -0.368503 -0.162783 0.381651 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 108.98 212.59 781.75 18.68 -0.476681 -0.235414 0.430030 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 340.31 227.57 100.00 3.51 0.162979 0.000059 0.194071 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.27 216.82 1378.30 25.91 0.480189 -0.020156 0.121990 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.15 189.59 452.00 12.51 0.757905 -0.106421 0.100934 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.54 210.34 192.40 8.79 0.521434 -0.029903 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352.57 121.53 5.70 -0.758942 -0.365765 0.097236 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 78.80 356.35 74.00 3.71 -0.676287 -0.291239 0.045426 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.32 360.04 778.80 18.70 -0.476557 -0.159255 -0.054414 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 131.79 354.86 351.00 11.22 -0.567758 -0.212398 0.001178 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 259.45 360.20 9786.78 67.35 -0.236805 -0.062902 -0.147184 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.23 359.90 2741.40 36.42 -0.358330 -0.104476 -0.100996 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.48 350.85 1033.91 20.60 0.243024 -0.012514 -0.267694 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 405.68 415.58 369.89 12.64 0.163541 -0.062448 -0.456018 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.59 344.55 388.60 12.77 0.442891 -0.040586 -0.300422 0.000 0.000 0.000 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0.000 0.000 0.000 0.000 158.95 318.71 703.50 18.07 0.474167 0.159286 0.083902 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 118.13 288.74 215.50 9.29 0.540343 0.212843 0.207821 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 231.88 270.36 9481.25 68.75 0.226062 0.061601 0.166797 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 196.39 298.30 3245.03 40.73 0.357239 0.104697 0.112176 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.47 271.82 8879.62 69.53 -0.162168 -0.012934 0.036413 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.80 278.76 1221.70 22.52 -0.486387 0.019382 -0.091898 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 478.26 293.25 176.50 7.49 -0.514977 0.030867 -0.149924 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 558.90 250.11 449.00 14.92 -0.759878 0.106796 -0.088155 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 559.08 249.92 331.00 10.10 -0.760430 0.107009 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366.85 134.00 5.42 0.277967 -0.660474 0.005145 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.65 357.87 911.23 19.00 0.109544 -0.371971 -0.088804 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 287.82 357.30 10306 69.25 0.039469 -0.147490 -0.168477 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.06 376.31 552.20 14.66 0.039956 0.308390 -0.369404 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.03 385.73 449.87 12.15 0.072548 0.428578 -0.427206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 605.36 343.62 181.25 5.53 0.163893 0.771411 -0.373439 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.03 435.67 244.00 8.88 0.249178 -0.585074 -0.242271 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 128.56 442.53 124.00 7.86 0.277424 -0.625215 -0.240991 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 231.74 429.87 424.45 12.93 0.147320 -0.370998 -0.323325 0.000 0.000 0.000 0.000 REF1K 0 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263.00 9.85 -0.120340 -0.276367 0.594651 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.52 161.17 647.00 16.04 -0.039642 -0.306221 0.368900 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.66 127.98 524.40 14.55 -0.071893 -0.423439 0.427931 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.65 90.33 142.90 5.95 -0.118414 -0.541080 0.486721 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.38 131.71 209.50 8.70 -0.102806 -0.659894 0.317981 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 455.20 164.20 173.00 7.06 -0.061322 -0.570777 0.258465 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 517.75 92.07 247.92 7.40 -0.163325 -0.770092 0.373596 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 580.52 136.72 122.01 5.02 -0.178595 -0.880491 0.195681 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.70 237.20 512.80 15.07 -0.148827 0.373270 0.325122 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.75 231.66 179.00 8.10 -0.131467 0.330094 0.331102 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 99.09 169.63 307.50 10.01 -0.267455 0.445159 0.547355 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.04 220.00 47.00 4.04 -0.162780 0.369678 0.379893 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.24 195.96 222.20 8.62 -0.087440 0.145267 0.396838 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 423.87 196.39 1765.00 29.46 -0.024225 -0.454364 0.199925 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.88 231.74 169.41 6.31 0.003678 -0.303315 0.132560 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 466.88 241.77 366.00 10.46 -0.027295 -0.535174 0.018008 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.36 210.46 261.38 9.54 -0.064092 -0.652911 0.078224 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 16.77 309.45 177.85 7.17 -0.372015 0.745257 0.219658 0.000 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0.000 0.000 0.000 0.000 295.67 473.53 4698.50 51.00 -0.149759 0.219958 -0.509448 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 531.82 468.87 415.00 12.56 -0.179009 -0.461053 -0.660515 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 531.14 468.03 258.96 8.99 -0.177696 -0.460288 -0.658400 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 578.18 434.39 509.25 12.74 -0.186543 -0.612530 -0.593074 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 571.19 438.68 69.47 3.71 -0.183635 -0.591488 -0.601443 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 200.80 560.09 196.50 8.50 -0.328892 0.500020 -0.600501 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.60 2.00 159.57 6.39 0.496850 -0.416463 0.894671 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 422.88 25.97 776.25 18.61 0.193459 0.573901 0.631090 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.44 30.76 374.87 12.09 0.184215 0.421040 0.684072 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412.68 306.51 359.80 11.25 -0.003488 0.305789 -0.132556 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.29 313.27 1637.25 27.33 0.024699 0.456615 -0.200259 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.28 252.00 379.50 12.52 0.027875 0.537546 -0.017411 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 510.54 321.98 254.00 10.39 0.062125 0.572093 -0.260686 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.16 331.30 656.00 16.96 0.102117 0.661654 -0.312570 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 28.35 380.00 106.80 4.15 0.376640 -0.775048 0.024705 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 90.93 366.85 134.00 5.42 0.277967 -0.660474 0.005145 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.65 357.87 911.23 19.00 0.109544 -0.371971 -0.088804 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 287.82 357.30 10306 69.25 0.039469 -0.147490 -0.168477 0.000 0.000 0.000 0.000 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