FILEID collect Tue Oct 17 1 4.00 01/26/09 13:20:39 2009src0060 SITEID Southampton TITLE /diska/2009src0060 CHEM C10H8O11S2La2W2 CELL 7.2549 8.1109 16.9313 80.4084 78.6807 89.6743 962.889 CELLSD 0.0002 0.0002 0.0004 0.0014 0.0014 0.0014 0.043 ORT1 -9.5830663e-02 9.5364362e-03 4.9994275e-02 ORT2 -8.8156394e-02 5.0843916e-02 -3.4968365e-02 ORT3 -5.2067413e-02 -1.1357032e-01 -1.7271946e-04 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 0.14 x 0.03 x 0.01 ADPAR 305.2076 285.2317 3.0000 512 ADCOR -0.5236 0.2953 0.0000 -0.0161 -0.4268 -0.0396 BRAVAIS Triclinic P REF1K 0 0 0 0.000 0.000 0.000 0.000 63.88 55.69 2847.74 17.46 0.335408 -0.325346 0.767087 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 62.14 60.11 1217.10 10.25 0.334077 -0.334285 0.759073 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.77 48.73 177.43 3.83 0.335309 -0.307109 0.779055 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 183.56 78.47 5001.00 18.25 0.193393 -0.093388 0.675405 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.39 83.01 1496.00 10.14 0.195741 -0.115942 0.669482 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.67 77.91 1005.67 3.79 0.189383 -0.080410 0.673719 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.72 24.90 813.23 10.32 0.160694 0.484523 0.614766 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.56 77.41 178.00 5.76 0.102549 0.437996 0.505787 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 397.66 26.69 500.53 11.37 0.158689 0.485690 0.610178 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.29 26.76 1549.63 19.53 0.183226 0.712864 0.499360 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 96.79 131.96 1810.00 19.09 0.244496 -0.356120 0.595573 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 140.69 170.99 4731.70 27.38 0.169485 -0.308202 0.476872 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 289.04 142.60 30928 91.95 0.060308 0.108176 0.442007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 446.98 137.89 1594.82 14.47 0.058971 0.531942 0.295330 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.42 167.24 973.81 8.37 0.024910 0.394621 0.261483 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 527.72 140.39 1476.47 16.14 0.100631 0.713499 0.204777 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.25 97.67 151.00 3.83 0.109227 0.648892 0.355981 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 510.06 103.91 107.54 2.99 0.116396 0.696867 0.315247 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 608.28 122.71 1934.51 18.49 0.171735 0.873995 0.170396 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 586.79 160.45 259.20 7.16 0.134075 0.817213 0.096376 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 45.71 204.48 215.02 4.91 0.280172 -0.544403 0.437871 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.98 199.28 147.50 4.26 0.237677 -0.477298 0.436226 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.01 244.40 4525.00 35.23 0.177613 -0.449738 0.290223 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 240.16 176.30 52725 111 0.066996 -0.063104 0.391764 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.42 179.06 17832 56.72 0.067510 -0.073719 0.386280 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 321.28 169.68 1757.00 22.17 0.027346 0.169330 0.336863 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.23 222.35 966.50 13.98 -0.004500 0.315459 0.109801 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 505.19 174.40 238.50 6.17 0.065623 0.642424 0.136388 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 540.78 201.67 738.00 14.22 0.079559 0.699964 0.027884 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 23.06 265.26 2238.36 24.02 0.305733 -0.647822 0.289753 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 95.61 294.94 668.40 12.74 0.207375 -0.543590 0.159746 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 485.47 301.92 1265.00 19.11 0.032590 0.483956 -0.214171 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.65 281.55 275.00 5.61 0.009955 0.420556 -0.127236 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 572.53 264.60 1586.52 18.48 0.096241 0.714718 -0.170904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 562.08 302.28 1050.50 12.25 0.091532 0.659098 -0.267355 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 612.01 277.78 93.00 2.42 0.133312 0.778787 -0.231291 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 78.87 403.20 1538.00 15.84 0.278897 -0.652466 -0.130001 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 23.84 368.75 469.60 9.75 0.331743 -0.726809 0.011274 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.49 386.58 724.73 16.74 0.369263 -0.768139 -0.017850 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.85 384.75 538.20 13.34 0.369194 -0.768149 -0.012607 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 131.04 351.41 901.00 16.62 0.180845 -0.516517 -0.034608 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 434.50 343.92 522.00 9.25 0.022756 0.308201 -0.298452 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.25 359.37 5461.00 38.99 0.067335 0.463744 -0.387776 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 492.07 409.00 7669.55 35.31 0.097626 0.389187 -0.513812 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.96 363.58 284.00 6.67 0.053289 0.391459 -0.382504 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 548.61 366.04 2200.12 20.31 0.105788 0.566249 -0.430805 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 587.37 356.63 760.50 13.58 0.133144 0.657273 -0.423935 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 64.14 422.53 2404.00 22.09 0.311219 -0.687152 -0.166632 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 47.07 441.39 1521.25 15.39 0.346444 -0.722425 -0.197853 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.85 484.97 8434.00 47.26 0.267632 -0.537822 -0.416122 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.62 465.01 6983.26 41.60 0.242876 -0.523253 -0.371504 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 144.10 480.85 301.00 2.34 0.271909 -0.554879 -0.396765 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.65 498.68 1030.77 17.71 0.257265 -0.481876 -0.478282 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.53 421.12 9597.84 45.94 0.113941 -0.266735 -0.358226 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 278.31 450.30 6656.00 43.06 0.130809 -0.220336 -0.460463 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 352.14 442.00 622.36 7.95 0.097141 -0.013647 -0.505522 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.03 440.24 681.73 4.51 0.094425 0.006769 -0.506633 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 474.01 480.67 8536.60 35.71 0.160733 0.272135 -0.674433 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.19 485.10 2456.00 15.36 0.163948 0.256014 -0.681867 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 614.66 456.73 708.66 6.88 0.222093 0.605333 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78.16 162.00 7.05 -0.378055 0.101690 0.528148 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.63 112.22 5129.50 35.35 0.148087 0.169247 0.602415 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.90 161.37 239.50 6.41 0.236666 0.146211 0.486853 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 388.96 92.49 6926.89 40.68 -0.420472 0.086914 0.472609 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.27 94.13 5888.97 43.39 -0.521588 0.091788 0.424947 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 497.25 136.86 2381.60 23.27 -0.650034 0.083952 0.245189 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 466.68 135.27 1155.60 12.24 -0.581050 0.069249 0.281422 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 555.48 156.12 266.63 6.22 -0.760394 0.111282 0.136629 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.28 192.50 13573 72.27 0.288058 0.136421 0.406586 0.000 0.000 0.000 0.000 REF1K 0 0 0 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0 0.000 0.000 0.000 0.000 570.10 424.83 288.25 7.20 0.162477 0.550498 -0.583642 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.94 513.84 1027.51 17.96 0.282561 -0.504676 -0.503411 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 192.04 504.20 1562.52 25.00 0.254260 -0.457934 -0.503207 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 319.00 528.72 2016.16 21.54 0.213418 -0.160531 -0.678164 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.22 506.32 1027.00 13.40 0.221435 0.407280 -0.750255 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 92.34 16.14 378.00 10.79 0.220116 0.337735 0.831589 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 93.40 17.20 191.00 4.87 0.219251 0.335758 0.829508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 292.00 42.73 1172.17 17.44 -0.214172 0.159113 0.675800 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.26 86.57 7481.86 53.03 -0.494989 0.096129 0.457219 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43.75 184.76 396.86 8.76 0.524877 0.288787 0.488295 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.51 202.53 12793 70.66 0.316272 0.140520 0.383195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 145.56 244.58 2167.50 19.96 0.383384 0.140012 0.268529 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 102.50 195.35 877.00 16.86 0.422391 0.206781 0.433759 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.14 242.07 196.00 3.03 0.068524 0.022489 0.174347 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 333.75 203.10 67554 180 -0.169844 0.004759 0.226855 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.83 226.70 298.50 8.91 -0.553305 0.031840 0.007433 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.14 236.77 251.50 7.34 -0.465110 0.011787 0.007031 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 13.78 278.95 1678.38 18.78 0.675383 0.320213 0.258402 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.11 324.56 530.84 13.35 0.732019 0.346827 0.145234 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 137.48 285.55 5720.63 40.54 0.444913 0.150789 0.154073 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 128.57 326.90 642.00 11.35 0.502412 0.173119 0.039268 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.01 320.76 12713 59.17 -0.136999 -0.002403 -0.169211 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.20 313.82 816.00 11.90 -0.384093 0.016390 -0.222600 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.30 267.63 420.00 10.15 -0.494779 0.021914 -0.105651 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.64 273.63 271.49 6.12 -0.444021 0.012102 -0.108461 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 619.02 291.95 680.50 16.91 -0.779252 0.141216 -0.272046 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 594.16 297.45 480.91 11.24 -0.728132 0.118893 -0.272925 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