FILEID collect Tue Oct 17 1 4.00 11/14/08 16:16:47 2008src1140 SITEID Southampton TITLE /diska/2008src1140 CHEM C15 H22 O3 CELL 5.2557 10.3241 24.6007 90.0000 90.0000 90.0000 1334.843 CELLSD 0.0001 0.0004 0.0009 0.0000 0.0000 0.0000 0.076 ORT1 -3.0549601e-02 5.3154013e-02 3.3420683e-02 ORT2 -4.3374770e-02 7.6598334e-02 -2.3218509e-02 ORT3 -1.8280832e-01 -2.7057128e-02 -7.5982646e-05 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 Blade DNSMET ? CCOLOR Colourless CSIZE 0.62 x 0.22 x 0.06 ADPAR 313.8311 296.1913 3.9000 512 ADCOR -0.3616 -1.3125 0.0000 0.0432 -0.6312 -0.2294 BRAVAIS Orthorhombic P REF1K 0 0 0 0.000 0.000 0.000 0.000 1.31 2.70 301.50 9.51 0.496687 -0.417853 0.893005 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 308.23 47.18 3135.40 34.28 0.176760 0.250555 0.705299 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 64.48 130.66 309.39 10.37 0.336891 -0.466538 0.650503 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.47 129.83 75.00 4.33 0.240993 -0.308424 0.629593 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 330.60 117.28 591.00 17.27 0.087382 0.249716 0.521653 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.87 106.47 1195.75 21.73 0.095940 0.472811 0.470473 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.12 111.66 139.25 6.20 0.087677 0.357252 0.500107 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.87 160.65 457.74 12.45 0.082419 0.652086 0.235041 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 516.87 157.28 302.00 10.22 0.108887 0.732980 0.209384 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 509.87 88.61 202.36 8.59 0.161425 0.754334 0.390761 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 551.72 154.46 144.61 6.93 0.140708 0.813027 0.180079 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 231.58 248.27 8760.60 63.33 0.064556 -0.201352 0.235803 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.59 190.08 1190.41 23.53 0.097497 -0.157309 0.418615 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 343.24 234.91 174.75 4.98 -0.003568 0.164340 0.167232 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 382.05 233.15 6437.51 50.99 -0.004708 0.290011 0.131646 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 420.35 228.58 1029.38 21.93 0.006649 0.412945 0.105368 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.59 174.94 581.49 14.73 0.028391 0.332895 0.314634 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.10 169.27 498.88 14.07 0.039963 0.453541 0.288496 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.48 170.36 166.00 8.10 0.037445 0.436069 0.291632 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.36 226.14 1370.90 25.23 0.023957 0.512216 0.078571 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.48 222.84 643.59 16.25 0.049485 0.611800 0.053220 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 552.55 221.08 145.00 5.67 0.107711 0.769828 -0.001359 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 106.96 263.88 1060.11 19.93 0.229048 -0.538939 0.286913 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 105.89 328.07 407.25 12.68 0.239644 -0.601754 0.102014 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.81 257.57 131.25 5.28 0.134178 -0.375716 0.257365 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 183.05 253.34 759.35 17.40 0.121112 -0.343908 0.261965 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.21 312.91 520.00 16.57 0.126231 -0.409506 0.079262 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.97 291.23 14685 85.30 -0.011932 0.125924 -0.022490 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.50 284.87 471.00 12.71 0.036510 0.546896 -0.131754 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 516.88 285.63 390.21 13.06 0.062513 0.626652 -0.158570 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.31 286.40 51.50 2.47 0.012079 0.445265 -0.105634 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 593.04 285.58 469.41 12.94 0.140502 0.802617 -0.211225 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.59 336.15 244.00 8.35 0.280569 -0.658040 0.099961 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 47.50 414.74 105.00 4.99 0.367055 -0.761576 -0.084009 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.44 390.95 548.00 13.66 0.226674 -0.581823 -0.108543 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 159.67 381.89 228.00 7.89 0.189290 -0.523013 -0.106698 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 148.44 386.16 319.87 11.93 0.207137 -0.551934 -0.107325 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.58 371.73 612.00 16.93 0.118382 -0.383394 -0.131731 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.48 359.44 378.70 12.29 0.054936 -0.208653 -0.155146 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.57 368.21 81.00 3.84 0.104994 -0.353063 -0.131768 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.85 350.99 273.25 9.73 0.010296 0.043454 -0.209427 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 306.72 358.12 161.00 6.14 0.028919 -0.088859 -0.191663 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 406.54 411.56 2433.23 34.50 0.058890 0.170715 -0.445991 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.82 348.41 1425.35 22.90 0.006454 0.158484 -0.235445 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 440.35 412.24 198.50 7.31 0.070070 0.272366 -0.473007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.02 347.50 484.50 13.27 0.047333 0.460982 -0.315046 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.45 345.52 361.75 11.58 0.028023 0.380470 -0.287833 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.40 350.56 235.85 9.79 0.115429 0.656269 -0.369950 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.51 428.56 1517.87 26.03 0.129128 -0.317895 -0.341241 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 240.44 433.18 465.30 12.35 0.142710 -0.348993 -0.342880 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.24 444.83 265.79 10.36 0.206322 -0.488843 -0.316506 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 288.96 423.59 590.00 15.65 0.095700 -0.202728 -0.369164 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 288.65 423.24 510.00 14.00 0.095519 -0.203384 -0.367815 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.30 488.25 367.11 11.80 0.149883 0.157276 -0.657668 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.45 492.23 140.54 7.28 0.166915 0.258642 -0.687367 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 588.80 426.83 338.25 9.60 0.191073 0.645434 -0.578148 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.46 541.81 304.00 9.52 0.333658 -0.563240 -0.527758 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 208.65 519.75 210.50 8.29 0.271842 -0.471607 -0.524172 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 184.40 534.82 237.25 9.73 0.312237 -0.531470 -0.529162 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 542.35 501.91 146.61 5.55 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118.45 512.34 13.91 -0.062110 0.116565 0.576072 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 187.47 159.52 518.25 15.82 0.217024 0.156564 0.528068 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 330.40 156.15 147.62 7.63 -0.209671 0.049491 0.417511 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 307.57 92.36 119.00 5.41 -0.206081 0.122984 0.605371 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.49 123.92 627.83 17.44 -0.394567 0.074835 0.450669 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 528.37 117.43 268.00 8.92 -0.782047 0.148790 0.299635 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 619.41 152.33 132.00 6.94 -0.944756 0.206794 0.118656 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.49 213.79 270.00 8.27 0.538052 0.277348 0.440156 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 121.04 196.67 804.28 17.95 0.430139 0.223305 0.466195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.54 219.55 1574.00 30.04 0.216622 0.091688 0.338443 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 248.27 199.99 489.25 13.15 0.093647 0.066720 0.368338 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 357.84 206.67 10097 69.68 -0.241887 0.007374 0.239888 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 277.28 251.06 1841.00 26.33 0.065121 0.023029 0.183475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 419.64 174.34 622.61 14.42 -0.462300 0.037602 0.268838 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.48 248.85 501.50 13.62 -0.340336 -0.005404 0.059534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.09 214.11 267.50 10.97 -0.597138 0.046836 0.087403 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.32 222.06 245.26 8.57 -0.527274 0.028008 0.086861 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.54 219.04 129.00 5.88 -0.561358 0.036544 0.084488 0.000 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106.44 299.00 9.55 0.095269 0.458162 0.476333 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.35 116.96 132.50 6.03 0.082161 0.397222 0.469936 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.97 158.93 179.26 7.66 0.059000 0.538880 0.287523 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 436.35 100.39 119.00 6.62 0.111604 0.566115 0.448254 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 475.87 149.12 456.75 13.36 0.085724 0.637141 0.276356 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 519.13 161.31 202.00 7.80 0.108310 0.735669 0.196002 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 520.72 101.75 105.00 4.89 0.157073 0.772661 0.346626 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 520.06 97.26 112.00 5.28 0.160662 0.773281 0.358187 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.35 201.55 237.18 8.65 0.168966 -0.346241 0.431531 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 233.93 244.55 8870.60 62.79 0.062788 -0.190013 0.245334 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.08 184.78 1223.96 23.34 0.092960 -0.128945 0.427922 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 186.74 243.47 612.00 15.67 0.117831 -0.322576 0.288976 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.77 235.91 150.00 4.72 -0.004330 0.171397 0.161351 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.04 237.68 6528.91 51.61 -0.005648 0.297744 0.113066 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 449.13 218.34 1394.20 24.72 0.025033 0.507472 0.106465 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 414.64 220.54 944.40 19.68 0.008152 0.403821 0.136137 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 382.67 178.43 514.87 14.88 0.026358 0.348105 0.297729 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.19 212.19 657.50 15.44 0.050317 0.607073 0.089792 0.000 0.000 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0.000 475.97 360.61 573.00 15.47 0.051553 0.434602 -0.350785 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.07 466.61 153.75 6.93 0.239772 -0.523214 -0.361726 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 239.96 423.21 1546.44 25.77 0.132799 -0.343809 -0.314325 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 184.29 440.02 254.83 8.71 0.206876 -0.498656 -0.297749 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 246.43 436.26 399.00 11.90 0.140555 -0.334591 -0.357995 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 298.20 424.83 693.57 17.98 0.091550 -0.176220 -0.382368 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.76 487.17 135.61 4.31 0.149309 0.165207 -0.656722 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.35 421.11 180.59 7.05 0.075256 0.235598 -0.491029 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 553.76 487.84 111.25 4.08 0.214514 0.493879 -0.708487 0.000 0.000 0.000 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17.95 0.430139 0.223305 0.466195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.54 219.55 1574.00 30.04 0.216622 0.091688 0.338443 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 248.27 199.99 489.25 13.15 0.093647 0.066720 0.368338 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 357.84 206.67 10097 69.68 -0.241887 0.007374 0.239888 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 277.28 251.06 1841.00 26.33 0.065121 0.023029 0.183475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 419.64 174.34 622.61 14.42 -0.462300 0.037602 0.268838 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.48 248.85 501.50 13.62 -0.340336 -0.005404 0.059534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.09 214.11 267.50 10.97 -0.597138 0.046836 0.087403 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.32 222.06 245.26 8.57 -0.527274 0.028008 0.086861 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 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