FILEID collect Tue Oct 17 1 4.00 06/07/07 22:27:39 2007may0002 SITEID Southampton TITLE /diska/2007may0002 CHEM C9 H10 O3 CELL 22.5496 22.5496 6.3581 90.0000 90.0000 90.0000 3232.995 CELLSD 0.0006 0.0006 0.0002 0.0000 0.0000 0.0000 0.159 ORT1 3.8126942e-02 -2.2254590e-02 -1.5173553e-02 ORT2 -2.2089063e-02 -3.8365769e-02 9.6343596e-03 ORT3 -5.0646446e-03 -2.0447836e-04 -1.5624710e-01 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 CutRod DNSMET ? CCOLOR Colourless CSIZE 0.3 x 0.12 x 0.12 ADPAR 314.1234 296.7076 3.5000 512 ADCOR -0.3303 -1.3691 0.0000 0.0557 -0.6131 -0.1841 BRAVAIS Tetragonal I REF1K 0 0 0 0.000 0.000 0.000 0.000 0.97 0.24 880.07 20.68 0.499493 -0.415113 0.897688 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 141.28 75.34 861.50 19.18 0.281063 -0.225995 0.750817 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.36 69.00 454.34 14.03 0.264739 -0.169201 0.756332 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.76 14.86 1309.96 24.71 0.208362 0.593782 0.647397 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 502.58 43.60 122.25 6.09 0.202771 0.755535 0.501489 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.16 60.57 99.00 5.23 0.168917 0.676108 0.502082 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.13 91.40 416.00 13.13 0.346320 -0.389397 0.734498 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.10 166.81 1045.89 20.66 0.087722 -0.048057 0.464128 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.53 128.18 413.48 11.93 0.074332 0.265607 0.485759 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 295.77 86.23 168.00 9.17 0.136023 0.177665 0.631747 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 405.52 155.59 1178.30 22.34 0.048829 0.437156 0.339506 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.37 108.74 704.00 17.10 0.091291 0.406629 0.491240 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.62 86.87 203.58 8.21 0.122572 0.543117 0.496060 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 505.11 110.17 261.20 10.00 0.138305 0.732268 0.345390 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.50 194.15 851.00 17.00 0.150841 -0.292718 0.442923 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.46 200.22 387.89 11.17 0.172989 -0.349356 0.438149 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 242.31 224.26 6870.50 61.20 0.061294 -0.141050 0.302319 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.45 187.63 3491.60 42.24 0.131014 -0.233601 0.448330 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.99 174.30 1786.85 29.31 0.099781 -0.113491 0.458617 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 206.72 237.92 1284.11 22.95 0.095193 -0.261044 0.291349 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.95 181.07 1009.00 21.41 0.113922 -0.173778 0.453398 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 259.94 217.23 762.11 17.06 0.048316 -0.079171 0.307791 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 224.53 230.95 752.09 16.70 0.077082 -0.201643 0.297482 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.99 229.50 3597.80 41.75 -0.003233 0.210878 0.172699 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 348.61 180.83 2137.00 32.19 0.025776 0.240006 0.329194 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 411.78 206.59 3340.00 42.35 0.014147 0.408540 0.183618 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 394.77 214.31 1367.28 25.72 0.005667 0.348975 0.178449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.93 244.22 71.85 2.88 -0.008404 0.271007 0.100693 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.85 231.51 2144.03 32.25 0.043434 0.593876 0.032606 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.45 189.80 302.00 10.50 0.042670 0.544816 0.188366 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.51 179.96 175.24 8.03 0.065341 0.623305 0.188472 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 141.15 316.29 182.90 6.80 0.184348 -0.514441 0.108362 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.63 308.45 175.00 8.09 0.153257 -0.457865 0.113913 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.46 267.29 61.46 2.76 0.198638 -0.497354 0.264807 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.91 325.20 39228 143 0.057137 -0.243496 -0.020908 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 401.57 261.94 21163 100 -0.008433 0.319935 0.021739 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.19 302.18 852.30 18.73 0.002893 0.367478 -0.134882 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 414.22 309.03 523.11 13.57 -0.002546 0.307601 -0.140739 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 498.53 281.14 2715.00 36.95 0.045980 0.582776 -0.128863 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 547.24 265.93 112.00 4.88 0.092159 0.719242 -0.122969 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 82.16 398.96 337.00 12.87 0.308507 -0.695720 -0.074012 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 151.34 367.53 213.00 8.31 0.191734 -0.532900 -0.054012 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.85 340.32 650.00 13.70 0.102281 -0.361525 -0.031275 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 238.66 381.36 592.50 15.25 0.096879 -0.316341 -0.188366 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.23 373.52 285.00 9.89 0.074798 -0.258658 -0.183599 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 302.40 407.12 1261.71 23.98 0.070977 -0.149005 -0.334129 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 285.22 415.28 1077.00 22.65 0.089221 -0.207821 -0.339597 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.56 415.66 449.20 13.18 0.066932 0.220733 -0.469556 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.98 397.06 1141.00 24.86 0.081162 0.418138 -0.458145 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 532.00 386.02 429.63 13.45 0.110242 0.556392 -0.453035 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.26 344.59 124.20 5.65 0.038089 0.433120 -0.296970 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 562.48 380.62 679.50 15.89 0.135310 0.637053 -0.452250 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 59.97 475.39 80.13 3.65 0.393142 -0.761091 -0.246654 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.60 419.95 473.00 12.22 0.217129 -0.544686 -0.214314 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 145.24 493.29 111.00 5.39 0.305850 -0.607471 -0.386752 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.71 432.70 3272.21 41.43 0.133886 -0.323579 -0.350080 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.65 423.48 2026.00 31.37 0.109891 -0.265916 -0.343986 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 190.87 465.47 268.28 9.14 0.225946 -0.495242 -0.370867 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.73 474.27 454.34 14.49 0.138356 0.229578 -0.635869 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 512.49 456.57 174.00 7.79 0.152823 0.424943 -0.624289 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 582.44 443.85 94.00 5.96 0.197337 0.611259 -0.615402 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 242.11 503.54 131.89 5.55 0.223298 -0.383220 -0.523467 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 542.86 530.43 143.50 6.71 0.250976 0.420032 -0.791063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.88 3.29 136.61 4.81 0.418935 0.497601 0.893175 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.82 66.41 818.51 18.56 -0.559039 0.146077 0.542210 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 399.69 83.74 783.00 18.90 -0.477458 0.120924 0.531936 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 393.58 9.22 260.00 12.37 -0.508154 0.211199 0.697399 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 530.97 69.49 369.50 11.18 -0.807761 0.193802 0.411155 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 138.65 135.84 714.10 19.05 0.310902 0.234621 0.615752 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.53 108.59 1098.40 21.85 -0.340355 0.092034 0.516309 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 499.37 156.60 58.77 2.58 -0.690735 0.095842 0.231563 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 581.67 110.41 132.00 6.42 -0.893993 0.198317 0.259189 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 66.21 218.97 205.25 8.83 0.572039 0.298355 0.434761 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 168.29 249.20 2953.27 39.59 0.378004 0.141892 0.288048 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.01 207.40 127.90 6.16 0.465863 0.234503 0.444172 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 187.25 242.64 1738.00 28.54 0.320352 0.118058 0.292916 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 205.78 236.07 798.01 17.91 0.261495 0.096807 0.297754 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.01 168.38 1093.51 22.27 -0.300471 0.033913 0.348947 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.75 211.19 878.50 20.14 -0.339760 0.006554 0.192382 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.07 218.36 429.51 9.43 -0.280264 0.001166 0.188212 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.78 222.97 2583.87 36.83 -0.590660 0.043527 0.062076 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.79 179.19 2958.35 40.19 -0.554702 0.049831 0.218653 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.78 320.46 657.75 17.40 0.572688 0.221434 0.116993 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.32 256.15 301.00 9.46 0.433502 0.167455 0.281642 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.63 324.97 42070 147 0.244104 0.057322 -0.019889 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 198.73 291.83 782.47 17.62 0.344134 0.101180 0.131440 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.19 259.35 23209 110 -0.318415 -0.008382 0.031402 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.16 320.53 5928.03 54.29 -0.174086 -0.006680 -0.140769 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.53 290.74 3276.40 42.01 -0.431973 0.010496 -0.114861 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.71 313.99 1447.86 23.62 -0.234343 -0.006861 -0.136022 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.97 297.57 1204.50 23.60 -0.371882 0.002089 -0.120170 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.12 331.03 1266.30 25.93 -0.484802 0.041630 -0.265994 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.32 273.64 155.63 6.51 -0.568256 0.039418 -0.099296 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 585.07 294.57 217.20 7.84 -0.777133 0.131728 -0.229672 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 79.09 391.59 336.00 11.40 0.697399 0.308565 -0.051001 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.31 363.34 223.00 7.60 0.534527 0.192164 -0.039617 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.01 406.00 228.00 8.92 0.490283 0.181469 -0.196445 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.83 340.14 679.00 16.61 0.361419 0.102221 -0.030681 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 319.19 397.36 10454 68.23 0.088330 0.053757 -0.322775 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 301.75 405.27 1509.16 25.96 0.149370 0.069541 -0.328012 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 284.27 413.43 1698.50 27.73 0.209131 0.087987 -0.333232 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.06 353.16 1708.30 28.88 -0.288585 0.018655 -0.286982 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 440.33 402.15 1202.63 24.41 -0.283015 0.060477 -0.443345 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 464.14 337.26 2688.50 37.00 -0.426566 0.031553 -0.271077 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.19 386.65 514.32 14.93 -0.425021 0.072247 -0.428184 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.24 380.94 626.00 17.50 -0.478681 0.080746 -0.422408 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 527.08 371.98 693.61 17.47 -0.559759 0.097525 -0.412339 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 601.70 415.50 735.17 16.35 -0.685935 0.194983 -0.552919 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 545.81 365.90 146.51 5.99 -0.613465 0.111476 -0.405199 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.76 450.00 359.45 12.93 0.446048 0.191767 -0.349761 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.49 420.77 151.65 5.60 0.267223 0.107991 -0.335013 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.10 459.65 143.00 6.94 0.499337 0.222729 -0.352607 0.000 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