FILEID collect Tue Oct 17 1 4.00 10/27/08 11:34:32 2008lsh087 SITEID Southampton TITLE /diska/2008lsh087 CHEM C11 H15 N1 O1 CELL 7.8095 9.3488 14.0052 90.0000 90.7107 90.0000 1022.433 CELLSD 0.0002 0.0003 0.0004 0.0000 0.0019 0.0000 0.051 ORT1 -2.3180153e-03 9.9268457e-02 2.6690775e-02 ORT2 1.1891253e-02 -3.9669361e-02 6.6133163e-02 ORT3 1.2753824e-01 5.5028422e-03 -4.7416098e-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 Fragment DNSMET ? CCOLOR Colourless CSIZE 1.0 x 0.9 x 0.06 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 0.71 1.22 157.73 5.32 0.498278 -0.417116 0.895105 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 126.06 50.60 125.84 3.97 0.320087 -0.230107 0.803426 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 290.92 88.80 24970 74.29 0.134854 0.161096 0.628674 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 502.77 68.53 352.00 9.67 0.176811 0.746967 0.445541 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.54 79.27 338.86 9.78 0.151265 0.680585 0.451941 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 54.26 165.57 13143 55.56 0.333619 -0.530734 0.571707 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.81 109.56 2245.69 27.68 0.431745 -0.550622 0.704114 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 105.02 163.81 2341.68 24.96 0.261732 -0.424783 0.558978 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 291.11 88.45 35132 111 0.135156 0.162006 0.629330 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 334.62 127.97 1787.00 27.86 0.075175 0.251279 0.489826 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.59 118.27 154.25 5.44 0.082056 0.308393 0.498618 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.91 149.90 5561.61 43.90 0.056590 0.475411 0.340990 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.08 135.56 443.75 12.21 0.088786 0.610615 0.328443 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 606.81 133.83 706.73 16.22 0.205332 0.931030 0.175878 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 11.53 218.33 1125.42 18.98 0.380567 -0.666645 0.455731 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 200.79 199.59 1103.71 20.17 0.116470 -0.230928 0.407892 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.96 191.31 291.32 8.46 0.065130 -0.059968 0.387211 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 310.18 216.37 1054.50 20.15 0.015294 0.079471 0.259729 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.99 240.08 6824.73 52.82 -0.005415 0.316947 0.098218 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.69 202.12 3821.91 35.52 0.010541 0.330654 0.224856 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 520.82 251.71 3836.60 38.97 0.068843 0.668996 -0.061754 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.63 240.55 2779.49 28.04 0.123898 0.800455 -0.073194 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 602.23 234.30 1630.55 24.68 0.156080 0.863438 -0.078085 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 546.00 246.47 302.00 8.42 0.094157 0.734106 -0.067703 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 4.13 267.75 2444.28 36.34 0.387267 -0.727832 0.334240 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 59.73 261.37 747.00 13.80 0.301869 -0.630001 0.322683 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.10 288.52 4750.46 40.69 0.148893 -0.436525 0.172203 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.74 327.49 2768.77 27.03 0.146115 -0.452630 0.045272 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 108.98 255.11 1288.25 15.54 0.226525 -0.525200 0.310625 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.06 318.86 76654 192 0.093289 -0.340141 0.033678 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 254.91 270.58 4176.66 33.91 0.039007 -0.156985 0.143153 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 202.58 281.27 232.48 5.62 0.095161 -0.321932 0.158900 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.77 314.18 11215 71.25 -0.002137 0.291527 -0.155658 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.31 316.36 1055.06 18.97 -0.006533 0.221279 -0.142174 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 583.55 283.65 1359.75 23.52 0.130077 0.784507 -0.199950 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.32 366.52 35416 120 0.153884 -0.463820 -0.081783 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.60 378.45 346.00 8.48 0.218396 -0.573496 -0.072877 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 137.32 377.59 285.29 6.64 0.216868 -0.571328 -0.071118 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 271.10 344.56 289455 367 0.043999 -0.186297 -0.111103 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.28 356.84 9620.87 63.15 0.101394 -0.352488 -0.093326 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 187.60 406.67 3994.00 38.29 0.172898 -0.471270 -0.208664 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 280.34 381.94 3686.00 26.26 0.062470 -0.193396 -0.237356 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.17 388.84 28132 117 0.054747 0.327684 -0.414267 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.87 348.59 2482.42 24.47 0.024462 0.348415 -0.289503 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.19 388.22 24336 115 0.054285 0.328459 -0.412526 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 601.36 372.39 4924.65 39.58 0.171231 0.733217 -0.447012 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 96.03 434.72 227.00 5.69 0.313670 -0.685715 -0.185536 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 119.63 476.93 238.47 5.57 0.319653 -0.654319 -0.319031 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 252.86 431.69 44116 129 0.130424 -0.313411 -0.352591 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.39 444.28 5501.35 44.81 0.181181 -0.430443 -0.341508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 334.93 455.20 23394 96.52 0.110568 -0.090385 -0.501949 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 279.73 470.24 15376 82.55 0.155068 -0.262850 -0.484828 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.22 439.97 2223.50 32.44 0.088542 0.146188 -0.524626 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 531.63 426.11 978.20 19.11 0.140040 0.509906 -0.558575 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 507.81 422.44 85.50 4.07 0.118603 0.451978 -0.539126 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 37.93 569.46 252.00 8.22 0.496916 -0.799631 -0.426879 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 37.64 570.66 141.68 3.62 0.498240 -0.799976 -0.428844 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.63 504.77 1904.49 22.65 0.281579 -0.534820 -0.455963 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.11 524.45 271.50 7.71 0.353215 -0.639484 -0.444703 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.45 523.73 101.00 3.15 0.351017 -0.636757 -0.444680 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.90 549.34 1231.66 22.08 0.309416 -0.481138 -0.587159 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 206.82 551.58 729.14 13.37 0.313133 -0.484127 -0.590535 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.80 557.27 10939 54.11 0.241360 -0.089962 -0.755361 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 310.63 511.41 545.50 11.17 0.192231 -0.201127 -0.615398 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.35 541.49 10796 56.22 0.221881 0.144329 -0.777912 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 63.10 18.22 432.50 10.50 0.322826 0.418245 0.870978 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 102.80 80.60 2762.25 29.00 0.321022 0.321448 0.749925 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 506.12 54.00 443.55 10.21 -0.760173 0.193659 0.473835 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 466.35 71.54 66.00 2.49 -0.659599 0.154542 0.481886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 25.86 145.65 2936.27 27.84 0.557283 0.383045 0.624307 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.83 170.85 17145 79.21 0.267682 0.165485 0.506233 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 293.31 136.32 668.67 15.90 -0.117522 0.083342 0.507815 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.82 143.53 1233.91 14.72 -0.460317 0.060290 0.366484 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 444.73 131.45 180.00 4.15 -0.567260 0.083894 0.359208 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 443.23 131.84 636.86 13.08 -0.562924 0.082865 0.359892 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 617.36 116.38 744.50 17.04 -0.956231 0.226302 0.206640 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 575.55 130.54 327.34 7.65 -0.874193 0.178488 0.215855 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.00 191.43 1622.47 21.26 0.536163 0.303150 0.503411 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 148.12 222.05 6656.10 42.49 0.396784 0.175641 0.379886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 134.05 180.13 758.00 16.70 0.379055 0.212610 0.503705 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.24 233.54 13823 77.12 0.118922 0.047343 0.261797 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 216.50 245.86 18421 91.13 0.242438 0.081515 0.256728 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 290.54 222.51 10848 67.42 -0.010073 0.023123 0.260325 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.11 230.52 20834 99.01 -0.355328 -0.000023 0.118578 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 432.48 220.83 226.00 8.55 -0.456751 0.015058 0.116437 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 505.99 199.29 4004.20 36.23 -0.676532 0.074227 0.104320 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 516.44 239.88 706.00 15.14 -0.668684 0.067496 -0.023249 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.23 230.06 2354.18 27.10 -0.770975 0.108566 -0.029715 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 594.44 222.72 3078.11 31.96 -0.856717 0.150704 -0.040923 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 54.52 289.47 494.43 13.54 0.666382 0.310812 0.249046 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 14.70 252.03 178.95 5.96 0.696707 0.371635 0.369677 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.45 311.28 7773.61 56.73 0.522698 0.190997 0.126278 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.47 282.57 66325 175 0.246639 0.064320 0.129602 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 241.86 318.53 33973 115 0.248347 0.058587 0.002523 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 275.71 306.67 2241.20 32.57 0.132761 0.025395 0.005697 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.22 314.07 195481 315 -0.223581 -0.007225 -0.134765 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 444.06 259.60 7199.66 54.16 -0.452080 0.009364 -0.015197 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 455.90 296.76 4531.07 36.96 -0.447583 0.015755 -0.141930 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.82 289.90 2944.75 30.10 -0.548059 0.038589 -0.148935 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 502.04 328.93 2114.66 25.32 -0.542299 0.057115 -0.275732 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.96 323.09 1297.74 24.58 -0.641081 0.088024 -0.282470 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 606.59 266.39 952.09 17.29 -0.846524 0.155980 -0.167598 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 619.00 310.79 518.50 15.63 -0.831238 0.171619 -0.293506 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 66.83 380.34 254.00 6.59 0.712425 0.319983 -0.010783 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.77 349.85 541.00 13.13 0.522644 0.184352 -0.002045 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.31 397.61 17456 94.43 0.281098 0.095225 -0.257238 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.67 373.77 408.50 9.78 0.406320 0.128840 -0.129393 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.25 361.32 24113 92.40 -0.094631 0.014281 -0.260801 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 406.55 393.47 22661 106 -0.190182 0.042478 -0.394350 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 475.90 378.44 1600.95 27.72 -0.414258 0.062249 -0.402008 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 548.42 368.65 288.08 7.68 -0.617248 0.115985 -0.415404 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 51.17 491.31 2904.68 30.60 0.777110 0.416614 -0.276150 0.000 0.000 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