FILEID collect Tue Oct 17 1 4.00 10/28/08 07:58:57 2008lsh093 SITEID Southampton TITLE /diska/2008lsh093 CHEM C10 H10 F3 N1 O1 CELL 11.0805 7.6145 13.3567 90.0000 110.8901 90.0000 1052.860 CELLSD 0.0003 0.0003 0.0004 0.0000 0.0018 0.0000 0.061 ORT1 4.9989771e-02 -2.0659292e-02 7.7943166e-02 ORT2 -6.9678992e-02 -8.0471263e-02 3.8310005e-03 ORT3 4.4910004e-02 -1.0185714e-01 -1.8835554e-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 CutBlock DNSMET ? CCOLOR Colourless CSIZE 0.12 x 0.12 x 0.04 ADPAR 313.8311 296.1913 3.0000 512 ADCOR -0.3616 -1.3125 0.0000 0.0432 -0.6312 -0.2294 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 224.38 93.09 297.00 6.44 0.177122 -0.033342 0.669398 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 220.29 94.44 126.00 3.38 0.179385 -0.046231 0.668950 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 429.89 117.81 2640.47 35.65 0.091385 0.536709 0.411762 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.75 148.66 636.00 11.58 0.050879 0.367491 0.385812 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.86 139.67 246.00 7.66 0.150508 0.819325 0.218901 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.72 210.45 1345.75 22.45 0.162091 -0.351201 0.404872 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 240.19 181.48 2930.60 35.50 0.085371 -0.095202 0.429150 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 252.26 234.36 199.00 4.29 0.047864 -0.122841 0.260213 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 307.62 213.18 16562 94.12 0.018097 0.075041 0.272158 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.02 229.46 60167 166 -0.003732 0.227337 0.165573 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.96 204.71 265.00 5.63 0.008330 0.257011 0.241444 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.02 229.48 58627 177 -0.003740 0.227331 0.165506 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.71 234.09 319.75 9.06 0.046024 0.602313 0.019464 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 440.83 253.99 760.00 14.89 0.008850 0.448312 0.005333 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.98 314.90 2090.50 29.57 0.042834 0.521924 -0.224615 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.18 257.44 912.00 20.04 0.103035 0.747828 -0.107241 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 615.12 304.91 135.50 5.15 0.166969 0.829042 -0.276107 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.03 351.18 1736.00 23.78 0.107309 -0.370408 -0.067052 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.88 333.79 112.00 3.52 0.026284 0.409636 -0.256680 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.90 357.17 59.00 2.03 0.038084 0.386260 -0.327706 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 602.50 388.90 157.00 4.56 0.181151 0.717453 -0.489301 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 544.97 407.98 269.14 8.67 0.137629 0.564035 -0.517920 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 246.12 470.30 386.00 11.11 0.179347 -0.355861 -0.448060 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.09 463.20 153.00 5.20 0.168563 -0.343856 -0.433117 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 272.14 416.68 5378.08 50.05 0.099817 -0.247138 -0.331270 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 272.11 416.11 2480.46 23.21 0.099265 -0.246778 -0.329591 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.81 425.68 857.00 17.05 0.070631 0.095186 -0.469138 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.87 531.12 517.45 13.67 0.327400 -0.575786 -0.496797 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 206.25 516.81 89.00 3.51 0.270186 -0.476714 -0.514623 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 306.94 560.56 94.00 3.42 0.261761 -0.237503 -0.714687 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 492.78 520.47 108.00 4.08 0.213330 0.303280 -0.758999 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 143.92 68.89 346.00 7.36 0.211635 0.282968 0.761906 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 142.02 70.57 572.26 12.29 0.218305 0.283553 0.759148 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 144.97 67.06 395.00 9.09 0.206785 0.283508 0.765270 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 151.38 65.25 137.75 5.83 0.189063 0.278157 0.766632 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.74 72.87 189.26 4.67 0.226674 0.284026 0.755206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.92 66.27 471.63 10.99 -0.421890 0.139662 0.598197 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.06 6.75 411.50 12.51 -0.642012 0.222386 0.640965 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 445.58 2.65 145.00 5.36 -0.640124 0.226945 0.650516 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 382.97 5.34 96.00 3.28 -0.483441 0.215691 0.714979 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.20 79.69 265.00 7.38 -0.703565 0.156301 0.439401 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 197.67 98.47 853.66 17.88 0.112604 0.197032 0.673321 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 196.21 100.85 156.75 3.19 0.119452 0.196225 0.668689 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.64 117.60 400.00 11.16 -0.674609 0.117235 0.351275 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.99 247.60 246.50 3.66 0.105565 0.034926 0.208477 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 354.43 208.99 3026.83 34.91 -0.228637 0.006510 0.236349 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.41 224.31 2071.50 23.93 -0.163959 0.001505 0.204664 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.15 242.69 9455.70 68.35 -0.308420 -0.006389 0.091844 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 196.92 274.84 1190.50 19.49 0.330518 0.101755 0.184133 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.07 274.38 12175 76.38 -0.158187 -0.013023 0.027935 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 296.97 249.84 2797.00 22.09 0.001333 0.010290 0.167579 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.14 317.87 324.00 7.93 -0.516392 0.042914 -0.232874 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 544.89 266.78 431.00 10.46 -0.713380 0.090467 -0.125253 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 561.35 301.35 156.00 5.94 -0.718675 0.107966 -0.235475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 545.35 266.39 183.00 4.87 -0.714827 0.090968 -0.124484 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.68 368.41 3065.23 38.10 0.515898 0.181815 -0.065936 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 198.88 408.86 1117.53 20.82 0.444184 0.161481 -0.227385 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 286.99 391.92 10839 71.62 0.182153 0.066302 -0.274607 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 464.86 339.80 656.00 12.61 -0.426163 0.033778 -0.281071 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 73.94 448.20 80.00 3.03 0.730304 0.353192 -0.196402 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 113.48 491.55 3463.00 32.28 0.669993 0.340652 -0.347105 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 228.15 441.40 915.00 19.30 0.387588 0.162512 -0.351506 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.82 456.75 1861.60 25.63 -0.142815 0.108584 -0.571333 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.45 455.10 641.90 12.80 -0.152320 0.107197 -0.569026 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 455.81 434.02 1295.10 21.60 -0.293531 0.098168 -0.541395 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.39 417.16 230.00 5.85 -0.388253 0.096955 -0.512513 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 198.86 528.46 267.00 8.64 0.497362 0.291074 -0.532045 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.97 55.22 355.50 10.28 -0.156026 -0.349581 0.652640 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.03 14.35 300.23 11.82 -0.209818 -0.353710 0.744908 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 292.50 15.08 212.00 7.70 -0.223790 -0.235638 0.781594 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 509.09 74.68 224.50 8.58 -0.174833 -0.758652 0.423910 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.60 80.94 148.26 5.78 -0.174893 -0.777187 0.398327 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.75 143.26 2636.71 27.56 -0.096525 -0.017854 0.516216 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.46 114.61 119.00 4.25 -0.177855 0.122418 0.633197 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.44 86.51 283.00 10.42 -0.130588 -0.603825 0.468998 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.58 83.32 233.00 8.75 -0.134095 -0.606052 0.476430 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.27 86.78 170.00 5.91 -0.115507 -0.393021 0.555743 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.96 165.14 229.50 5.91 -0.084521 -0.666878 0.214793 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 557.08 106.09 126.00 4.55 -0.181411 -0.848159 0.295050 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.24 149.41 170.75 7.14 -0.143175 -0.812688 0.194557 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 37.49 240.41 320.75 8.39 -0.337400 0.647727 0.389773 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 137.84 223.75 310.00 8.00 -0.189419 0.423721 0.381728 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.99 216.61 5270.20 49.29 -0.096713 0.223124 0.350174 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.74 169.62 2089.80 30.80 -0.046056 -0.501293 0.268816 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 437.23 244.04 911.16 16.38 -0.009317 -0.447794 0.039889 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.29 238.54 106.00 2.20 0.007157 -0.227832 0.133405 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 532.07 187.80 839.50 17.30 -0.103296 -0.747874 0.110369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 492.84 245.77 271.00 8.33 -0.046079 -0.602489 -0.019368 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 595.10 242.44 242.97 8.18 -0.147028 -0.843098 -0.094916 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 196.83 313.14 1612.56 23.61 -0.107375 0.370865 0.064655 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.83 292.94 438.00 7.99 -0.030511 0.148457 0.060305 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 394.77 316.39 62694 170 0.005427 -0.238611 -0.147579 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.68 359.94 15077 69.21 -0.013306 -0.107043 -0.259806 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.17 384.68 6990.50 59.15 -0.034028 -0.179802 -0.363306 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 522.25 360.34 2521.80 33.12 -0.088001 -0.560724 -0.378967 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.43 354.95 697.40 13.46 -0.043412 -0.419407 -0.328852 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 477.52 351.36 123.00 4.05 -0.047722 -0.449475 -0.324756 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.62 456.43 1428.60 23.19 -0.159468 0.335713 -0.417103 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 309.53 430.87 2947.00 33.91 -0.092274 0.147078 -0.411063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 312.48 456.46 206.82 6.72 -0.120466 0.158564 -0.483197 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.78 457.62 4798.00 47.22 -0.126228 -0.287695 -0.605042 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.39 513.88 274.26 4.96 -0.181031 0.061627 -0.665897 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.12 513.20 444.48 7.27 -0.179701 0.053265 -0.666666 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.39 539.32 181.50 6.49 -0.214861 0.051691 -0.727537 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.79 555.09 105.00 2.76 -0.244652 -0.181776 -0.812473 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.38 108.19 1373.40 21.61 0.340594 -0.092085 0.516013 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.16 164.11 410.00 10.07 0.487169 -0.047727 0.291837 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.14 103.50 469.57 11.59 0.396257 -0.096536 0.508647 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 493.79 132.38 179.94 6.84 0.693140 -0.111367 0.300534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.49 125.69 57.50 2.72 0.825664 -0.160514 0.254483 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 41.18 224.70 3496.89 38.88 -0.624407 -0.334164 0.428872 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 71.39 192.80 338.30 9.04 -0.531230 -0.297264 0.498779 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