FILEID collect Mon Mar 9 1 4.00 11/23/10 13:58:34 2008lsh175 SITEID Southampton TITLE /diska/2008lsh175 CHEM C9 H8 F7 N1 O2 CELL 4.4884 22.1684 9.5284 90.0000 90.0477 90.0000 948.082 CELLSD 0.0005 0.0027 0.0013 0.0000 0.0073 0.0000 0.203 ORT1 -7.8604572e-02 4.2134135e-02 -2.5490718e-03 ORT2 -1.0059603e-02 4.1068065e-04 1.0484682e-01 ORT3 2.0853849e-01 1.5901457e-02 4.0464031e-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 0.48 x 0.04 x 0.04 ADPAR 305.2076 285.2317 3.3000 512 ADCOR -0.5236 0.2953 0.0000 -0.0161 -0.4268 -0.0396 BRAVAIS Orthorhombic C REF1K 0 0 0 0.000 0.000 0.000 0.000 245.31 33.56 308.00 8.37 0.193325 0.106447 0.729359 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.66 81.98 209.25 4.72 0.134588 0.085694 0.619165 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 328.40 76.04 4565.78 20.31 0.109898 0.277965 0.571506 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.99 54.04 245.57 5.01 0.129645 0.353554 0.599185 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.57 69.96 474.00 7.86 0.110730 0.460436 0.515827 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 399.78 42.27 211.71 5.88 0.141023 0.481270 0.575725 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.08 81.20 235.00 5.33 0.098208 0.424006 0.501637 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.19 163.04 290.00 5.47 0.064659 -0.007103 0.416068 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 511.35 133.35 1593.00 12.77 0.094481 0.683014 0.239855 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.29 196.93 1923.18 28.36 0.342056 -0.609277 0.473489 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 73.07 216.22 215.00 4.23 0.240264 -0.506536 0.393791 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 157.52 213.58 7873.75 38.89 0.132063 -0.319745 0.349285 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.49 241.77 628.00 9.01 0.104797 -0.308111 0.253753 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 318.15 191.08 4192.37 36.45 0.015087 0.138095 0.277976 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.82 234.24 70252 132 -0.009815 0.254709 0.090927 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.91 216.24 11938 48.88 -0.001405 0.339825 0.121664 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 423.53 197.19 8883.00 42.58 0.012939 0.423975 0.153484 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.01 235.37 300.50 5.56 0.013503 0.473779 0.008528 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.44 249.06 194.28 3.85 0.012612 0.467214 -0.034617 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.80 269.02 664.75 10.04 0.240328 -0.569146 0.251293 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 83.79 282.86 208.44 4.89 0.222051 -0.555676 0.202845 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 90.59 303.27 379.43 7.48 0.216298 -0.561082 0.139523 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.02 296.48 3170.90 18.01 0.110741 -0.374253 0.091755 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.51 264.10 523.00 7.75 0.129182 -0.385848 0.204888 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.81 256.43 320.50 5.08 0.114581 -0.348097 0.217883 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.05 313.46 130312 203 -0.004084 0.204905 -0.165942 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.92 296.26 83932 181 -0.004419 0.290007 -0.134505 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 434.28 278.92 11745 54.73 0.001071 0.374451 -0.103171 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 530.85 310.49 5273.83 34.35 0.067286 0.583227 -0.270390 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 83.56 355.50 459.60 9.06 0.244867 -0.615723 -0.003334 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 38.12 381.66 243.67 5.28 0.319438 -0.711232 -0.035246 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.26 336.65 650.50 8.24 0.118817 -0.398110 -0.034893 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 110.58 338.35 799.00 11.43 0.201114 -0.549810 0.021752 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.92 405.09 3687.00 32.00 0.090247 -0.222006 -0.326101 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.16 388.24 463.00 10.07 0.086228 0.433321 -0.464937 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 587.28 389.16 852.30 12.27 0.150748 0.623648 -0.504611 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.85 420.66 197.00 5.33 0.299271 -0.670976 -0.170503 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 122.24 423.44 1046.00 10.39 0.241508 -0.578224 -0.227742 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 252.12 415.86 334.00 5.62 0.109726 -0.266714 -0.342360 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 239.19 414.60 199.00 3.39 0.117819 -0.299856 -0.325656 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 352.81 433.42 6110.07 38.87 0.087437 -0.004509 -0.483910 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 297.01 429.13 694.44 9.37 0.098253 -0.155125 -0.422813 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 305.11 422.20 317.00 5.04 0.087531 -0.127628 -0.411732 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 351.22 433.70 1107.07 9.42 0.087936 -0.009136 -0.483303 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.34 416.54 222.00 4.03 0.068529 0.089473 -0.462132 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 614.30 428.84 205.00 5.91 0.199906 0.634626 -0.604051 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.88 564.92 6424.13 28.78 0.312947 -0.424564 -0.652738 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 274.21 504.42 1774.30 14.38 0.199335 -0.261320 -0.586652 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 329.42 511.21 1044.00 10.80 0.187283 -0.123781 -0.650019 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 92.01 23.81 700.14 11.88 0.230114 0.331467 0.818426 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 220.34 5.08 1484.00 16.16 -0.074658 0.240738 0.797927 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 248.64 66.07 370.00 6.80 -0.081763 0.156053 0.660331 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 538.53 60.19 217.00 5.70 -0.773763 0.169318 0.387211 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 572.52 60.03 381.00 8.87 -0.836428 0.189805 0.351427 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 66.45 153.62 2468.62 20.66 0.444442 0.271142 0.555773 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.54 149.97 894.77 17.49 0.552019 0.355036 0.583449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 5.12 150.60 347.80 6.28 0.550193 0.352707 0.581640 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 122.54 154.41 584.52 10.80 0.328814 0.200355 0.529253 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.92 132.30 93972 196 0.018539 0.100434 0.511929 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.22 168.00 277.57 3.87 -0.014816 0.054671 0.393654 0.000 0.000 0.000 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0.045454 0.254794 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 510.07 202.31 2105.00 18.70 -0.632509 0.056123 0.054147 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.69 244.53 240.00 4.99 -0.459251 0.010747 -0.016678 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 551.64 186.12 1056.62 15.77 -0.733506 0.093611 0.060741 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 200.54 312.49 4108.33 29.49 0.317984 0.083992 0.016496 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.78 263.49 102913 206 -0.210218 -0.013857 0.005040 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 502.98 294.76 9708.80 50.33 -0.533818 0.042543 -0.206326 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.88 306.20 1883.20 19.15 -0.430163 0.021680 -0.211589 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 585.02 260.14 359.50 7.31 -0.743238 0.107055 -0.167093 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 67.51 335.70 254.00 5.03 0.631374 0.258013 0.065784 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 143.11 399.88 778.00 11.26 0.522093 0.198217 -0.184972 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.48 357.85 673.47 9.55 0.409920 0.127908 -0.100483 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.57 376.31 337.20 6.00 0.432991 0.144299 -0.150820 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.14 349.00 294.95 4.88 0.418260 0.129773 -0.067909 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.04 337.97 572.00 7.04 0.206715 0.050011 -0.111690 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 190.95 392.12 1270.50 18.09 0.406742 0.140250 -0.212187 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 298.16 362.35 78297 178 0.096664 0.037022 -0.232944 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.89 409.01 1169.50 16.44 -0.125756 0.061909 -0.450006 0.000 0.000 0.000 0.000 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