FILEID collect Tue Oct 17 1 4.00 07/06/08 17:28:47 2008lsh028 SITEID Southampton TITLE /diska/2008lsh028 CHEM C9 H8 F3 N1 O1 CELL 9.7527 5.1717 17.8113 90.0000 89.9708 90.0000 898.367 CELLSD 0.0013 0.0008 0.0024 0.0000 0.0081 0.0000 0.220 ORT1 1.2873985e-02 8.1970501e-02 -3.3589266e-02 ORT2 1.5116363e-02 6.0858928e-02 4.5060335e-02 ORT3 1.9187735e-01 -1.0294355e-02 -1.2962431e-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 CutLath DNSMET ? CCOLOR Colourless CSIZE 0.24 x 0.08 x 0.02 ADPAR 305.4870 285.3087 3.0000 512 ADCOR -0.4960 0.2871 0.0000 -0.0315 -0.4513 -0.0080 BRAVAIS Orthorhombic P REF1K 0 0 0 0.000 0.000 0.000 0.000 31.77 77.90 120.33 4.52 0.357420 -0.414080 0.730738 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 348.67 80.55 666.15 7.40 0.101275 0.325799 0.542306 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 322.75 77.25 284.50 6.91 0.110396 0.261434 0.574512 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 443.94 52.24 126.28 3.78 0.137622 0.577759 0.508078 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 514.04 78.63 242.00 6.10 0.139900 0.716816 0.372166 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.14 72.78 253.00 8.36 0.119240 0.587519 0.451769 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 532.80 71.92 149.90 5.18 0.156093 0.757320 0.367506 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 576.02 68.79 228.05 6.81 0.185251 0.838932 0.328901 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 85.96 116.88 451.35 9.91 0.267588 -0.360207 0.634587 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 53.87 128.26 255.50 7.54 0.300485 -0.437510 0.619350 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.43 159.22 379.00 8.12 0.161753 -0.264743 0.500425 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.59 113.72 165.00 3.26 0.140894 -0.076371 0.580518 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.41 129.27 354.00 7.41 0.059711 0.491606 0.338557 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 11.65 246.08 266.00 8.63 0.322471 -0.647965 0.346199 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.53 198.31 1011.00 13.83 0.142314 -0.311989 0.395363 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.95 185.90 652.00 9.36 0.119135 -0.235141 0.412394 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 150.11 202.19 315.50 5.07 0.144896 -0.324731 0.386827 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 129.03 210.46 405.50 8.25 0.168034 -0.383148 0.377532 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.17 245.85 5654.50 30.97 0.066686 -0.221712 0.212228 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.95 181.70 518.50 9.43 0.116998 -0.220093 0.421177 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 347.73 210.84 1409.50 13.94 -0.000926 0.200885 0.190111 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 352.00 212.63 1041.00 10.41 -0.002142 0.211201 0.180426 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 495.97 240.31 300.50 7.99 0.036521 0.567350 -0.041577 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 561.98 245.40 274.78 7.39 0.087367 0.708979 -0.109727 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 64.20 265.13 170.50 4.67 0.248185 -0.576555 0.266029 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 226.70 302.76 26709 70.38 0.055930 -0.240245 0.022063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.44 315.83 2074.00 24.19 0.073386 -0.290907 -0.004743 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.11 267.63 29432 107 -0.013809 0.197516 -0.004734 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.63 331.79 41827 87.74 0.002698 0.135437 -0.205904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.17 329.17 9566.00 55.34 0.008807 0.272656 -0.239427 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.60 330.11 29191 83.23 0.001883 0.139957 -0.201656 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.82 330.22 2131.50 14.49 0.009490 0.273386 -0.243110 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.45 316.73 1315.50 17.55 0.027649 0.430463 -0.245484 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 530.35 292.59 316.50 7.07 0.062806 0.598799 -0.219117 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.08 372.89 261.00 3.89 0.106948 -0.345910 -0.175442 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 206.80 370.39 492.69 8.47 0.108273 -0.352379 -0.164695 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 280.80 414.34 1476.00 19.00 0.090672 -0.189119 -0.366285 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 307.21 346.23 1335.00 15.45 0.022577 -0.056417 -0.192283 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.86 331.58 46819 103 0.002599 0.136304 -0.205493 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.39 345.29 210.50 3.95 0.010418 0.149698 -0.255613 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.67 368.61 528.25 8.40 0.060082 0.402634 -0.399982 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 509.60 388.63 551.00 12.05 0.091882 0.452553 -0.469776 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 478.55 372.33 513.50 8.19 0.061387 0.393393 -0.408878 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 278.24 422.87 7160.00 24.66 0.100764 -0.202332 -0.387272 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 290.01 415.67 156.00 2.60 0.087350 -0.164880 -0.378964 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.40 463.75 233.00 5.12 0.121887 0.098383 -0.594677 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.61 517.89 182.00 5.70 0.190303 -0.048127 -0.687472 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.75 10.35 146.00 4.20 -0.535528 0.178819 0.624761 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 159.89 138.74 492.00 7.51 0.224139 0.167784 0.548708 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.91 136.39 233.00 4.54 0.218797 0.168325 0.553962 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.66 153.60 255.00 5.38 -0.004058 0.071330 0.441989 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.20 157.73 237.00 5.25 0.012735 0.071404 0.434508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 254.16 155.60 144.00 2.99 0.002288 0.070886 0.437831 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.28 166.93 209.33 3.83 -0.007119 0.057503 0.399711 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 399.92 125.21 312.50 5.96 -0.422403 0.057164 0.379287 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 157.55 203.06 944.51 12.43 0.308058 0.135797 0.379401 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 248.36 242.15 14308 56.99 0.116443 0.034710 0.190235 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 184.64 205.52 779.83 11.39 0.244194 0.104488 0.353010 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 422.77 240.17 5180.00 34.32 -0.381012 -0.001449 0.026225 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 399.12 184.87 745.50 13.28 -0.369182 0.013425 0.214995 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 492.02 230.57 252.50 5.50 -0.566486 0.035680 -0.009742 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.76 277.85 782.00 9.48 0.339613 0.100269 0.142920 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.48 311.08 1811.60 16.58 0.227353 0.051656 -0.011396 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 411.05 309.24 5599.30 42.39 -0.279040 -0.000485 -0.174694 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 373.82 327.61 2462.00 21.07 -0.154645 0.000810 -0.197814 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 388.12 259.73 1168.56 11.52 -0.265585 -0.012130 -0.000481 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.51 303.31 301.40 5.17 -0.415902 0.017471 -0.197406 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.12 348.80 3429.26 24.22 0.510649 0.177257 -0.028671 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 271.66 367.44 20213 73.77 0.176538 0.054829 -0.221577 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.83 397.72 492.50 8.35 0.379451 0.132422 -0.241083 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 405.60 383.78 3004.00 17.87 -0.187619 0.041461 -0.390279 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.01 379.54 618.50 8.68 -0.209576 0.039469 -0.383205 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 496.13 366.00 293.50 6.88 -0.443776 0.067758 -0.402185 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 502.53 347.96 682.61 11.58 -0.478168 0.061550 -0.356501 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.10 344.50 225.81 5.00 -0.575821 0.089869 -0.370406 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 147.66 442.19 235.03 4.90 0.534010 0.229773 -0.303500 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 235.97 454.87 682.40 10.61 0.333121 0.162591 -0.429505 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.29 423.84 204.50 4.40 0.293332 0.123234 -0.355891 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 304.21 422.03 23415 64.44 0.130637 0.087676 -0.409938 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.25 445.71 614.40 9.65 -0.266460 0.116128 -0.586317 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 455.65 447.64 593.00 11.03 -0.257934 0.117181 -0.589553 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.18 24.04 355.50 8.31 -0.271632 0.096719 0.797422 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.08 23.18 184.50 5.30 -0.255485 0.050721 0.790112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 563.71 48.73 287.78 8.53 -0.194138 -0.823629 0.386009 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.89 117.14 692.50 10.12 -0.153931 0.124771 0.583702 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 186.68 120.14 564.00 7.23 -0.154517 0.136347 0.578431 0.000 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151.96 6222.78 33.82 0.208759 -0.038200 0.379251 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.63 122.11 328.00 5.50 0.469879 -0.062879 0.368794 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 421.63 125.26 354.75 5.92 0.477572 -0.061088 0.356356 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.52 153.32 196.50 4.32 0.725264 -0.098953 0.162204 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.88 157.04 246.00 5.80 0.596090 -0.060197 0.210167 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 54.57 203.66 466.00 10.04 -0.527967 -0.269114 0.436032 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 76.81 238.77 266.00 6.60 -0.525032 -0.231968 0.330896 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 137.25 191.93 1111.00 14.72 -0.342420 -0.164627 0.423201 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.37 189.84 490.00 7.15 -0.335021 -0.162910 0.427563 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.61 242.56 18458 70.51 -0.187494 -0.056493 0.212156 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.50 179.20 23419 90.29 -0.141220 -0.089270 0.406249 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.45 217.30 4232.91 31.54 0.161910 0.001672 0.181834 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 373.62 206.91 6184.73 33.51 0.277966 0.000559 0.175917 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.06 238.26 292.25 4.31 0.227768 0.010913 0.086852 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 495.23 238.00 1669.00 12.97 0.567642 -0.036076 -0.034100 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.03 177.32 439.50 8.84 0.579099 -0.047737 0.155113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.31 224.39 365.00 6.91 0.714325 -0.085301 -0.047090 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 555.25 218.69 288.00 6.52 0.716572 -0.085699 -0.030518 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