FILEID collect Tue Oct 17 1 4.00 06/19/08 17:11:44 2008lsh005 SITEID Southampton TITLE /diska/2008lsh005 CHEM C8 H8 F1 N1 O1 CELL 4.6142 17.0417 9.5621 90.0000 93.3780 90.0000 750.598 CELLSD 0.0002 0.0009 0.0006 0.0000 0.0030 0.0000 0.070 ORT1 4.3016392e-03 -3.0812376e-02 8.8862541e-02 ORT2 -3.4654241e-03 -4.9885557e-02 -5.4900576e-02 ORT3 2.1675076e-01 -1.8606746e-04 3.6536756e-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 Needle DNSMET ? CCOLOR Colourless CSIZE 0.8 x 0.08 x 0.06 ADPAR 305.4870 285.3087 3.0000 512 ADCOR -0.4960 0.2871 0.0000 -0.0315 -0.4513 -0.0080 BRAVAIS Monoclinic(b-unique) C REF1K 0 0 0 0.000 0.000 0.000 0.000 400.39 5.10 2519.85 27.09 0.183623 0.503281 0.650648 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 464.58 77.44 523.00 13.49 0.118320 0.610878 0.428635 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 73.26 104.27 4094.01 37.35 0.291277 -0.369643 0.666401 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 335.74 131.58 7199.74 55.20 0.053631 0.246138 0.427979 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 423.40 95.93 844.50 18.30 0.088235 0.502854 0.428683 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 526.25 140.00 707.52 15.07 0.099371 0.709939 0.208175 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 508.20 151.99 135.00 6.14 0.079984 0.663766 0.194914 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.77 120.67 308.50 8.92 0.145648 0.813636 0.209508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.24 174.53 995.00 15.40 0.123849 -0.218263 0.442596 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.59 246.79 38270 124 0.083568 -0.266108 0.223488 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.86 203.65 179772 312 0.002413 0.202905 0.213717 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 436.75 246.95 33228 127 0.002531 0.411874 -0.007529 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.17 175.26 15158 84.62 0.026863 0.459588 0.210705 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 531.02 218.89 1653.90 21.00 0.066156 0.665237 -0.010595 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 575.36 204.95 1549.74 18.59 0.106406 0.766696 -0.009738 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 12.52 287.39 2630.81 26.35 0.323520 -0.685506 0.236817 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.74 299.97 121777 251 0.030861 -0.154705 0.001606 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 393.87 329.87 399376 464 0.003833 0.209544 -0.222503 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.46 307.28 6247.32 40.39 0.030344 0.465514 -0.225289 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 546.13 299.37 158.50 6.69 0.076614 0.627359 -0.248514 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 125.60 337.21 20430 85.61 0.181548 -0.517883 0.011931 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.67 373.68 10012 62.01 0.078934 -0.258298 -0.212063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.58 406.08 21512 107 0.058230 0.104912 -0.435054 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 388.87 339.18 247.00 6.25 0.007852 0.185797 -0.246307 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.48 388.07 347.44 6.49 0.069346 0.361692 -0.447677 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 481.28 389.54 190.00 3.52 0.075187 0.382402 -0.456742 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 481.56 390.26 505.50 5.65 0.075904 0.382356 -0.458823 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.32 366.49 8120.85 47.04 0.125393 0.618227 -0.442245 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 71.04 432.44 4441.00 37.50 0.310759 -0.679256 -0.199052 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 30.11 447.27 588.00 12.59 0.372461 -0.751022 -0.195933 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 200.07 469.69 186.50 6.23 0.207849 -0.427406 -0.429464 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 282.51 437.39 36658 135 0.114151 -0.200857 -0.430522 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.55 473.07 12409 67.14 0.148410 0.258372 -0.653259 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 568.83 457.56 7766.50 50.24 0.188810 0.512594 -0.655808 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 567.57 453.67 1720.19 23.13 0.184469 0.514073 -0.647049 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 580.02 453.85 91.50 3.90 0.193349 0.539804 -0.650465 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 109.24 505.22 4294.13 36.85 0.333189 -0.629200 -0.415854 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.46 542.85 2210.41 26.50 0.265461 -0.349580 -0.639446 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.18 506.09 138.00 6.14 0.205104 -0.280124 -0.583347 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 271.02 63.94 5784.74 46.43 -0.140051 0.145763 0.648508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 270.69 64.89 3120.87 18.14 -0.138282 0.144907 0.646700 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.84 51.96 169.79 6.43 -0.138615 0.161585 0.677951 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.52 62.11 128.10 5.80 0.070567 0.207848 0.709259 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.95 34.00 778.50 11.89 -0.379780 0.151992 0.637273 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 356.50 28.01 68.00 3.13 -0.385346 0.158864 0.648897 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.22 56.90 92.50 4.19 -0.290280 0.131443 0.615884 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.09 76.55 2392.87 28.30 -0.650172 0.126122 0.411730 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 523.11 58.52 1564.39 19.65 -0.743633 0.162381 0.408321 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 570.08 35.95 244.50 7.90 -0.838696 0.208528 0.406576 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 28.94 111.83 10273 51.61 0.462209 0.341049 0.661614 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 18.41 103.32 373.52 8.43 0.469809 0.358769 0.681630 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 87.30 101.06 201.89 5.40 0.337378 0.276784 0.668952 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 27.40 103.69 705.54 6.86 0.454616 0.347484 0.679112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.06 123.27 4683.50 43.03 -0.321928 0.057449 0.424563 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 557.63 134.99 1997.81 20.55 -0.775934 0.124605 0.189713 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 604.18 117.77 2261.15 22.59 -0.868660 0.170731 0.187100 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 559.81 130.79 286.50 6.61 -0.782360 0.128851 0.198164 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 18.82 204.94 5120.57 38.01 0.592192 0.318123 0.447867 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 8.24 201.72 128.79 3.00 0.605880 0.333424 0.459830 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 121.71 187.70 7834.37 49.24 0.372387 0.185595 0.443756 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 120.95 186.73 6858.76 41.46 0.372894 0.186943 0.446761 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.90 244.92 178.50 6.37 0.301374 0.099768 0.241193 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 318.80 212.77 12674 73.41 -0.116085 0.004684 0.213059 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.17 189.27 5195.87 40.68 -0.357111 0.010314 0.205249 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.06 178.69 622.50 12.32 -0.355701 0.015799 0.240237 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.88 242.16 7232.93 39.97 -0.481764 0.015199 -0.016453 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 151.84 329.53 8769.10 44.22 0.453059 0.145531 0.010707 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 109.39 267.14 2904.00 25.67 0.488669 0.186388 0.229759 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 205.69 314.18 10956 63.13 0.306946 0.079613 0.006730 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 446.20 318.28 45234 145 -0.365592 0.015430 -0.231238 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.00 322.57 120.62 3.88 -0.397548 0.023853 -0.254639 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.30 291.15 298.00 10.07 -0.692137 0.098517 -0.243017 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.45 401.61 5571.13 41.69 0.485072 0.180296 -0.207299 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 246.19 344.34 190.40 5.20 0.226476 0.057390 -0.125996 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.95 338.03 54651 157 -0.124304 0.005855 -0.223418 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 464.51 390.08 5956.89 45.85 -0.339194 0.066944 -0.448257 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 61.27 437.34 2082.85 22.07 0.697802 0.326569 -0.201819 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.81 481.65 2164.50 25.73 0.504902 0.250102 -0.424215 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 525.09 469.49 1661.00 22.38 -0.404189 0.172733 -0.669086 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 293.67 524.24 643.00 15.89 0.222452 0.216292 -0.646924 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 96.19 2.69 9890.55 69.94 -0.346346 0.197039 0.853453 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.31 2.48 5959.65 54.36 -0.186785 -0.511342 0.652675 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 466.02 72.13 6680.20 53.26 -0.123997 -0.616968 0.439427 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 510.64 50.88 1224.21 16.64 -0.163316 -0.721743 0.438705 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 88.80 114.58 2320.87 26.92 -0.265931 0.351494 0.638632 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.73 140.53 102.50 3.72 -0.079465 -0.026914 0.474331 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 289.31 146.59 13505 79.71 -0.057189 -0.103752 0.431594 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 333.22 91.41 174.50 6.01 -0.092737 -0.276210 0.531568 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 377.22 104.17 1047.00 11.67 -0.074912 -0.380431 0.456741 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 373.65 111.30 236.00 5.66 -0.068063 -0.365341 0.442496 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.14 149.79 129.00 4.67 -0.034777 -0.306387 0.350436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.54 170.97 4359.72 35.28 -0.029617 -0.464138 0.222504 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.05 114.44 1825.17 19.56 -0.149224 -0.815238 0.225444 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 5.99 220.39 4093.45 43.14 -0.333180 0.630030 0.414174 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.23 177.71 26114 113 -0.113785 0.202036 0.428336 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 198.47 249.96 6958.50 48.14 -0.079149 0.259581 0.210627 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 346.94 201.09 306840 417 -0.003473 -0.208601 0.220290 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.34 219.42 170.50 4.23 0.000322 -0.133537 0.184408 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 435.07 243.33 24762 95.14 -0.002370 -0.410900 0.005008 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 527.88 213.04 1056.00 19.14 -0.065357 -0.663006 0.008591 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.22 199.21 1486.25 17.60 -0.106343 -0.766587 0.007441 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 612.70 180.87 197.80 7.10 -0.147026 -0.850521 0.022656 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 22.61 300.16 3612.00 31.90 -0.311300 0.680520 0.196403 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.65 267.50 191.90 5.18 -0.097740 0.324046 0.172604 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.90 301.82 96831 222 -0.031239 0.156142 -0.004352 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.82 328.87 148994 279 -0.002886 -0.201922 -0.216800 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.56 304.23 11368 53.52 -0.027119 -0.458754 -0.213385 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 576.09 278.29 411.00 10.11 -0.099407 -0.709378 -0.209769 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.95 345.47 15897 67.85 -0.182379 0.519244 -0.014339 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 241.81 379.05 31440 114 -0.084521 0.267558 -0.226048 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 429.55 392.37 2783.66 29.59 -0.054736 -0.244604 -0.431594 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 522.68 371.34 360.00 8.39 -0.088755 -0.501709 -0.431075 0.000 0.000 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