FILEID collect Mon Mar 9 1 4.00 07/06/09 15:11:08 2009src0664 SITEID Southampton TITLE /diska/2009src0664 CHEM C17H14O CELL 13.3991 8.2341 22.8014 90.0000 96.3565 90.0000 2500.202 CELLSD 0.0005 0.0003 0.0008 0.0000 0.0024 0.0000 0.158 ORT1 5.1835449e-02 6.5269739e-02 2.4606746e-02 ORT2 -5.3898473e-02 7.1907305e-02 1.2554101e-02 ORT3 -6.7581365e-03 -7.2861362e-02 3.4432629e-02 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 Block DNSMET ? CCOLOR Colourless CSIZE 0.3 x 0.3 x 0.1 ADPAR 313.9737 295.9496 3.1500 512 ADCOR -0.3456 -1.2857 0.0000 0.0611 -0.6109 -0.1994 BRAVAIS Monoclinic(b-unique) C REF1K 0 0 0 0.000 0.000 0.000 0.000 206.67 33.66 762.10 7.18 0.257182 -0.012324 0.803533 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.66 36.31 157.51 3.86 0.256778 -0.023135 0.800068 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.74 115.76 140.61 4.77 0.202283 -0.187423 0.643426 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 219.95 109.59 155.20 5.09 0.164374 -0.065885 0.633152 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.85 115.49 68.78 2.74 0.200156 -0.181570 0.642952 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 301.54 104.39 83.36 3.23 0.111961 0.175762 0.581255 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.32 122.08 195.00 7.84 0.076694 0.401013 0.452700 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.96 227.86 1793.99 22.92 0.218939 -0.477489 0.382492 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.23 226.46 279.00 9.58 0.143897 -0.346736 0.351643 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.93 205.91 686.20 17.29 0.138867 -0.296147 0.404358 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.18 179.63 311.00 9.31 0.083808 -0.084639 0.431435 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 276.03 183.93 173.70 4.22 0.054331 0.009626 0.390166 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 284.28 182.17 141.33 2.86 0.050033 0.037159 0.387621 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 445.27 233.03 2391.85 35.93 0.016831 0.481605 0.064954 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.81 216.41 1289.37 25.15 0.008004 0.389603 0.154309 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 411.92 238.46 468.23 12.32 0.000151 0.376594 0.082610 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 494.65 167.63 378.91 12.52 0.084413 0.671254 0.204244 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.74 221.90 202.14 8.34 0.059793 0.643872 0.043116 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 95.78 280.16 604.82 16.89 0.246233 -0.579676 0.247743 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 95.24 278.89 494.82 11.89 0.246998 -0.579520 0.251740 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.01 304.13 1193.25 23.20 0.080096 -0.303561 0.071877 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.96 289.23 421.56 12.17 0.070915 -0.270646 0.113298 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.66 297.37 378.00 12.64 0.029041 -0.145281 0.042492 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.58 312.43 196.00 7.47 0.035106 -0.171053 -0.002933 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 352.21 320.12 186.27 8.23 -0.005290 0.096881 -0.118079 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 443.65 277.25 466.50 13.37 0.007722 0.431598 -0.070807 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 481.76 283.02 1052.20 19.88 0.032978 0.534946 -0.122981 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 478.65 304.21 990.31 22.18 0.032634 0.503928 -0.184908 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 532.53 276.88 209.00 7.95 0.077471 0.673503 -0.145834 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 575.84 270.65 102.75 4.72 0.122225 0.778851 -0.159631 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.53 393.59 724.00 18.37 0.173637 -0.486124 -0.161231 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 235.22 415.54 1497.71 25.13 0.130121 -0.352347 -0.287653 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.54 333.56 206.00 8.36 0.099551 -0.356437 -0.012299 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 377.92 380.85 12585 61.04 0.028710 0.113156 -0.332886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.93 383.04 7673.30 59.91 0.030432 0.104533 -0.337627 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.29 395.17 822.45 17.92 0.040825 0.077184 -0.369333 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.84 364.96 244.41 8.02 0.017354 0.152248 -0.291054 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.63 397.02 89.53 2.27 0.042592 0.066891 -0.372311 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 614.08 382.29 212.00 8.66 0.189699 0.747822 -0.476989 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 612.43 386.30 56.00 2.72 0.189988 0.740092 -0.486489 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 73.06 457.56 1364.83 18.01 0.362159 -0.735206 -0.219144 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 226.55 427.20 835.57 17.46 0.149865 -0.383819 -0.310920 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 206.95 448.80 285.63 7.80 0.191777 -0.447673 -0.347706 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.34 438.99 106.40 3.91 0.169967 -0.412846 -0.334213 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 311.22 462.91 1979.20 26.20 0.129310 -0.167908 -0.499179 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 346.00 449.40 83.41 3.80 0.101094 -0.053045 -0.497639 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.75 422.54 3548.46 11.62 0.067687 0.038563 -0.444513 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 498.77 424.43 202.50 6.96 0.114333 0.424252 -0.540675 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 496.86 426.93 119.25 4.82 0.115258 0.416201 -0.546162 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 607.19 420.99 956.59 13.02 0.205129 0.690723 -0.569268 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 603.32 438.58 411.63 10.65 0.213713 0.662577 -0.609419 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 106.09 521.54 247.75 5.58 0.379156 -0.689337 -0.407589 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.96 1.88 179.45 6.63 0.416077 0.496235 0.894320 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 56.59 136.55 337.08 9.70 0.489977 0.344316 0.638823 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.36 142.80 346.00 10.77 0.475037 0.324495 0.621623 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 57.06 135.41 461.91 12.11 0.487596 0.344287 0.641326 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.47 98.84 931.00 13.13 0.145824 0.209218 0.678756 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 331.28 124.44 938.20 21.00 -0.244260 0.079502 0.501793 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 525.24 153.53 138.00 6.23 -0.754208 0.118380 0.209454 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 148.31 235.22 787.75 18.10 0.412504 0.171746 0.341526 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 140.21 236.03 206.00 8.91 0.433090 0.183118 0.344651 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 263.52 177.60 41845 118 0.021083 0.068010 0.419813 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.07 240.94 7644.20 65.42 -0.162807 -0.005896 0.145395 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.11 172.60 319.48 12.34 -0.450043 0.037349 0.278058 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 406.81 179.06 142.64 5.79 -0.419648 0.030118 0.268562 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.62 175.82 893.39 20.20 -0.573298 0.055353 0.219480 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.98 181.68 229.00 8.60 -0.550233 0.047553 0.209943 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.65 171.45 195.75 7.21 -0.598425 0.063271 0.223028 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 53.81 305.66 198.31 6.80 0.682574 0.314082 0.204992 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 52.97 302.71 128.00 5.10 0.681502 0.314890 0.213661 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 242.34 318.30 705.90 15.39 0.247429 0.058133 0.002296 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 196.13 284.56 207.00 9.21 0.343917 0.103368 0.154116 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 357.60 311.37 367.00 12.40 -0.124073 -0.008703 -0.095306 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.13 255.87 25062 113 -0.271302 -0.010720 0.056524 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.62 329.55 735.00 17.04 -0.368193 0.016073 -0.231946 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 440.73 331.29 565.00 16.07 -0.363540 0.016282 -0.236533 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 530.49 259.08 174.61 6.82 -0.685248 0.076932 -0.092329 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 604.51 319.92 110.00 4.58 -0.792819 0.157365 -0.311565 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 601.45 308.10 62.00 3.18 -0.798012 0.151938 -0.278248 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.51 385.81 867.00 17.11 0.512562 0.184476 -0.124568 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.13 382.99 563.08 16.37 0.513950 0.184330 -0.114872 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.72 417.04 3049.17 36.30 0.384788 0.142771 -0.279037 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.17 416.70 2746.92 32.65 0.386037 0.143004 -0.277471 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 320.39 360.20 206.00 6.10 0.048485 0.024208 -0.213023 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 554.54 397.31 70.00 3.65 -0.598707 0.138948 -0.494862 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.13 446.88 372.63 10.41 0.543188 0.233911 -0.296897 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.53 445.20 84.50 3.43 0.548398 0.235368 -0.289458 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.69 436.28 3483.00 37.15 0.315096 0.134938 -0.366595 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.77 473.55 387.80 9.42 0.419635 0.203865 -0.430267 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.92 493.37 151.00 4.70 0.312744 0.192947 -0.528551 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.70 472.76 543.00 13.32 0.422017 0.203933 -0.427024 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.38 468.92 1875.02 16.30 0.056395 0.123995 -0.551906 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 269.24 494.17 86.00 3.14 0.306856 0.192429 -0.532997 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.53 425.21 2229.89 16.67 -0.093953 0.070394 -0.468201 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.20 425.80 2132.39 15.66 -0.083101 0.070864 -0.467018 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.25 483.75 455.50 6.53 -0.055160 0.139556 -0.622799 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 373.15 430.49 359.69 8.75 -0.047481 0.075908 -0.471226 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.94 533.58 120.10 4.48 0.435107 0.275114 -0.574610 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.08 3.41 778.75 31.55 -0.494046 0.415974 0.892190 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 442.63 12.80 876.88 10.70 -0.213459 -0.628578 0.633745 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 433.26 5.11 323.41 9.84 -0.220605 -0.609234 0.659379 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 446.18 17.38 94.20 2.30 -0.208919 -0.635170 0.620614 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.92 78.94 113.50 5.86 -0.124312 -0.397775 0.573925 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.74 28.46 146.55 5.89 -0.199796 -0.660581 0.583554 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.35 23.01 51.00 2.30 -0.206698 -0.666641 0.592710 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.90 147.52 394.25 10.12 -0.091007 -0.018723 0.502437 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 270.11 148.18 53.77 2.59 -0.086660 -0.033593 0.496163 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.81 89.13 67.50 2.64 -0.112501 -0.423436 0.536928 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 138.43 224.71 412.00 13.10 -0.188479 0.424021 0.378259 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 148.55 240.95 139.75 5.58 -0.170202 0.418584 0.324680 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.42 179.18 70.75 3.78 -0.182715 0.323543 0.493807 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 198.57 174.33 1946.67 24.24 -0.133482 0.206033 0.480315 0.000 0.000 0.000 0.000 REF1K 0 0 0 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0.000 407.29 232.06 523.00 14.59 0.000694 0.369005 0.107570 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 373.41 195.39 153.00 5.86 0.013624 0.301880 0.256753 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 495.62 210.19 457.00 15.20 0.060207 0.640671 0.082494 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.69 172.77 153.72 6.75 0.056662 0.573216 0.229287 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 504.73 183.65 150.27 6.34 0.081531 0.684710 0.149083 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 549.89 171.92 355.84 12.51 0.127773 0.797932 0.135104 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 95.63 278.97 800.04 19.48 0.246755 -0.578709 0.251075 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.61 308.62 1501.28 26.04 0.080674 -0.306462 0.057007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.25 308.08 232.00 7.98 0.035109 -0.170490 0.012440 0.000 0.000 0.000 0.000 REF1K 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