FILEID collect Tue Oct 17 1 4.00 07/30/07 13:54:16 2007src1029 SITEID Southampton TITLE /diska/2007src1029 CHEM C14H15F6N2O2P CELL 7.9157 9.9007 20.6614 90.1545 99.4452 89.9846 1597.296 CELLSD 0.0017 0.0022 0.0044 0.0000 0.0120 0.0000 0.602 ORT1 -1.3813638e-02 -7.7911630e-02 -3.1173521e-02 ORT2 1.9224047e-02 -6.4053621e-02 3.7690180e-02 ORT3 -1.2544721e-01 -1.2547433e-03 1.0512446e-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 Rod DNSMET ? CCOLOR Colourless CSIZE 0.2 x 0.04 x 0.04 ADPAR 313.8400 296.3697 3.0000 512 ADCOR -0.3608 -1.3321 0.0000 0.0408 -0.6109 -0.2174 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 1.29 0.68 1183.55 23.30 0.497863 -0.415040 0.896658 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 280.02 228.87 19173 79.71 0.027531 -0.030203 0.251436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.94 192.61 101.00 3.88 0.058615 -0.039923 0.377731 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 328.37 212.17 6753.74 52.96 0.010424 0.142526 0.254518 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 463.51 213.32 229.75 9.20 0.036144 0.552736 0.106952 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.44 319.28 163.00 6.67 0.186977 -0.520730 0.099815 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 137.46 302.08 253.00 10.93 0.185795 -0.509302 0.152938 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 137.45 300.92 331.97 12.48 0.185597 -0.508204 0.156409 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 252.54 316.23 1482.71 25.89 0.047450 -0.213935 -0.000392 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.26 310.81 1183.50 23.83 0.035510 -0.172524 0.004887 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.01 322.97 598.20 13.41 0.047529 -0.213452 -0.024554 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 246.68 277.00 69.30 3.13 0.046478 -0.189021 0.131383 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.61 268.69 87.20 2.94 -0.013093 0.179421 0.042132 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.86 277.65 25166 115 -0.013693 0.179867 0.009742 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.64 319.78 753.00 17.40 -0.006845 0.154470 -0.133327 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 420.54 292.68 1089.91 22.68 -0.002582 0.345817 -0.096324 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.89 309.47 344.00 9.82 -0.009081 0.211806 -0.114358 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.84 310.09 276.42 10.70 -0.003358 0.293267 -0.141431 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 505.70 308.86 243.11 8.69 0.055364 0.573595 -0.218774 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.63 337.98 110.00 6.42 0.171952 -0.501367 0.029680 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.98 349.80 314.00 8.73 0.048430 -0.197853 -0.124729 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.51 412.08 3826.40 31.65 0.064888 -0.075660 -0.375491 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.24 358.95 2458.00 28.21 0.012532 0.125953 -0.261529 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 382.47 395.55 1661.04 18.11 0.040933 0.112767 -0.379395 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.59 356.33 1646.00 19.47 0.010934 0.136317 -0.255624 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.94 395.97 820.05 10.14 0.041191 0.104401 -0.378371 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.91 389.74 1207.75 20.23 0.036633 0.145421 -0.369752 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.10 351.10 250.16 5.74 0.008284 0.166022 -0.246421 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.85 391.69 603.43 8.32 0.037711 0.124308 -0.370170 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.94 343.56 206.81 8.71 0.003534 0.122619 -0.207367 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 517.34 346.68 200.00 12.15 0.077227 0.563200 -0.337014 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 553.32 345.98 129.95 5.61 0.110865 0.653754 -0.355543 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.60 0.43 1108.83 13.49 0.415941 0.498758 0.896936 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 157.05 212.45 359.08 11.42 0.362618 0.166367 0.402229 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.69 213.98 379.90 10.04 0.365386 0.166290 0.398110 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.81 240.17 1468.18 23.91 0.193779 0.067143 0.262361 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 183.62 218.98 336.83 10.52 0.301432 0.128902 0.364910 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.44 234.23 356.86 10.34 0.091236 0.039128 0.251655 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.96 230.10 237.98 7.32 0.072359 0.036861 0.260202 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.46 248.09 202.00 7.75 0.212969 0.068849 0.240816 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.35 235.35 57.00 2.04 0.105135 0.042228 0.252022 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 330.85 212.76 12109 70.32 -0.149762 0.009357 0.250117 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.47 249.59 1796.55 30.17 -0.126232 -0.006226 0.128018 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 293.65 224.36 172.00 4.90 -0.018030 0.020497 0.252046 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 377.01 238.28 690.80 12.47 -0.268762 -0.006759 0.121202 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.97 242.01 721.29 17.01 -0.274110 -0.007685 0.106262 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.19 240.44 540.00 9.31 -0.270165 -0.007360 0.113137 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.45 203.03 388.77 11.49 -0.545076 0.037564 0.143861 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.60 204.56 403.00 10.71 -0.546917 0.037440 0.138096 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.42 259.59 236.95 8.20 0.399342 0.145204 0.258730 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 131.53 277.29 246.99 7.75 0.498211 0.191842 0.231335 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.47 292.20 113.00 4.70 0.408720 0.132119 0.151045 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.28 254.72 90.92 4.92 0.391647 0.144518 0.272665 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.55 301.82 92.00 5.44 0.583587 0.236448 0.180912 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.51 317.34 981.42 20.01 0.218184 0.048757 -0.002907 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.00 319.80 1268.14 17.81 -0.126557 -0.006515 -0.124738 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.36 273.00 494.62 11.56 -0.250865 -0.012783 0.003594 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.78 314.63 2806.50 36.04 -0.253381 -0.005143 -0.145323 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 28.55 352.90 49.00 3.07 0.758522 0.364683 0.096443 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.73 378.58 510.12 14.11 0.415249 0.134133 -0.140941 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.28 365.10 645.80 16.80 0.426884 0.135261 -0.091324 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.56 367.20 606.78 14.15 0.425216 0.135020 -0.099039 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 208.06 406.68 163.00 6.02 0.418862 0.149234 -0.230655 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.82 340.22 78.00 3.18 0.198052 0.045783 -0.091009 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 192.91 343.90 310.00 11.63 0.409994 0.124003 -0.026215 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 270.15 384.56 57.00 2.11 0.226459 0.071853 -0.233621 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.47 356.88 8928.00 55.07 -0.132139 0.011241 -0.256258 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.09 352.91 1336.96 12.81 -0.144859 0.008916 -0.246418 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.21 359.22 4057.00 43.09 -0.125540 0.012707 -0.262337 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 220.96 418.17 205.80 8.44 0.392272 0.146062 -0.278067 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.51 436.78 150.00 4.90 -0.156200 0.085467 -0.517468 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.12 426.87 76.00 3.89 -0.213675 0.079095 -0.502427 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.94 435.58 235.00 7.75 -0.158726 0.084267 -0.514621 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.72 1.93 288.95 9.64 -0.496585 0.415786 0.894869 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 446.91 165.08 229.00 7.50 -0.056678 -0.547842 0.265044 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 485.20 130.75 190.91 7.35 -0.107183 -0.673105 0.314750 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.82 191.35 1728.10 9.94 -0.057931 0.032688 0.379774 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 261.71 192.53 2234.87 12.07 -0.059656 0.043601 0.379083 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.52 196.60 292.00 4.26 -0.064028 0.073372 0.374359 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 333.10 215.07 3972.59 35.76 -0.007524 -0.154349 0.240602 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 281.79 228.02 2835.59 20.63 -0.026630 0.023651 0.252367 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 278.17 228.95 1542.71 10.08 -0.028809 0.036091 0.252985 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 302.55 179.03 1789.15 16.98 -0.042085 -0.098471 0.380325 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.83 245.93 351.30 10.33 0.009025 -0.202368 0.116149 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.68 233.57 136.00 5.88 0.002197 -0.154680 0.175686 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.34 227.20 1255.00 24.82 0.000653 -0.328742 0.139707 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.74 241.50 297.50 9.77 0.006236 -0.305452 0.097562 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.28 179.52 466.20 15.73 -0.053597 -0.572881 0.209239 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.36 176.69 65.51 2.36 -0.054990 -0.572672 0.218339 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.87 290.69 137.00 8.28 -0.126046 0.395709 0.151816 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.45 308.79 1232.50 23.07 -0.036490 0.175906 0.013270 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.98 313.79 1370.51 23.43 -0.048139 0.216092 0.009039 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.33 321.12 545.70 12.03 -0.048374 0.216600 -0.016906 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.03 289.22 201.50 8.53 -0.117764 0.377923 0.150831 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 246.21 277.19 367.88 11.84 -0.046939 0.190669 0.131256 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.75 312.94 207.00 7.59 -0.037393 0.179409 -0.000425 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 348.67 251.09 526.00 13.14 0.009120 -0.163920 0.110338 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.03 280.12 26807 117 0.013696 -0.177632 0.001576 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.17 267.54 41.00 2.03 0.011110 -0.134047 0.060990 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 487.16 293.94 274.00 10.08 -0.037880 -0.539306 -0.159560 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.89 390.73 111.00 4.28 -0.188236 0.516637 -0.137081 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.13 375.90 114.00 5.10 -0.189750 0.527273 -0.084636 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.68 354.32 6807.94 35.35 -0.009792 -0.145178 -0.251356 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 373.44 359.48 1363.00 16.59 -0.012861 -0.122813 -0.262393 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.76 352.77 5784.96 50.43 -0.008922 -0.150343 -0.247543 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.58 364.03 94.87 3.52 -0.015936 -0.102376 -0.271823 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.74 437.98 136.00 5.48 -0.133710 0.306951 -0.373592 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.09 0.24 979.35 22.02 -0.414866 -0.498355 0.897269 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 208.17 162.42 67.25 3.14 -0.163441 -0.131121 0.507204 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.09 164.20 307.00 8.98 0.549065 -0.057451 0.267313 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.15 158.71 75.13 3.40 0.536977 -0.058914 0.289376 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 446.22 160.97 212.88 7.19 0.549218 -0.059539 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