FILEID collect Tue Oct 17 1 4.00 12/22/08 10:45:31 2008src1283 SITEID Southampton TITLE /diska/2008src1283 CHEM C14H15N3O2 CELL 8.2919 5.9109 12.4020 90.0000 96.2720 90.0000 604.216 CELLSD 0.0003 0.0002 0.0005 0.0000 0.0022 0.0000 0.039 ORT1 -7.0049523e-02 -1.3392809e-01 1.1272068e-02 ORT2 -2.9384443e-02 6.8147070e-02 6.9063334e-02 ORT3 -9.4727656e-02 7.7898454e-02 -4.1038276e-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 Block DNSMET ? CCOLOR Colourless CSIZE 0.46 x 0.18 x 0.11 ADPAR 313.8046 295.9836 3.0000 512 ADCOR -0.3642 -1.2896 0.0000 0.0387 -0.6180 -0.2306 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 0.92 0.27 951.43 20.56 0.498510 -0.415633 0.896354 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 114.73 44.21 4979.21 44.95 0.338328 -0.247561 0.817968 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.02 43.95 618.00 17.46 0.166560 0.454346 0.639835 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.76 48.35 511.75 16.10 0.163486 0.528147 0.598737 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.68 9.12 126.27 5.64 0.278576 0.906207 0.485136 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 39.59 96.10 358.50 10.63 0.390794 -0.469044 0.728544 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.83 89.61 373.03 11.74 0.277336 -0.264665 0.721922 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.32 134.30 837.95 19.96 0.075511 0.528477 0.366312 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.20 90.89 960.00 20.98 0.113404 0.493538 0.504483 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 434.15 95.57 312.00 10.74 0.115478 0.563411 0.462127 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.88 86.91 199.93 9.73 0.114942 0.420172 0.544508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.03 137.74 570.53 15.86 0.084517 0.598429 0.326559 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.71 99.02 441.45 13.44 0.123292 0.633051 0.421493 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 519.66 106.10 251.69 7.87 0.151893 0.768278 0.336748 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 520.58 105.31 365.00 11.68 0.153257 0.770728 0.337612 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 551.47 107.42 195.10 8.31 0.175202 0.836224 0.297563 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.84 108.48 141.00 5.17 0.173825 0.834462 0.295692 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 51.44 246.62 158.00 6.39 0.315606 -0.629856 0.366273 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 138.53 231.20 573.89 16.11 0.186647 -0.430966 0.359431 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.08 214.52 825.20 20.42 0.095259 -0.214756 0.354071 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.64 268.44 1790.41 30.45 0.133628 -0.388389 0.223964 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 129.18 324.02 228.00 8.99 0.203728 -0.548397 0.093339 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.69 303.62 1460.50 27.46 0.096798 -0.342592 0.087192 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 418.47 260.93 2607.90 37.36 -0.002866 0.373611 0.005209 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 443.40 266.47 1582.20 27.08 0.008107 0.442871 -0.036781 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.05 271.99 832.45 21.08 0.023729 0.511394 -0.077875 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 526.02 250.98 469.26 14.87 0.073831 0.682378 -0.064831 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 557.38 257.02 63.00 2.74 0.103914 0.750865 -0.107571 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 67.59 355.19 541.87 16.15 0.307343 -0.695543 0.057168 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 239.43 405.21 1163.00 24.63 0.116429 -0.332436 -0.262642 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.78 365.54 271.20 11.28 0.145214 -0.446744 -0.086140 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 351.55 356.27 43.86 2.93 0.012632 0.055941 -0.232394 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 513.43 345.54 2468.00 31.29 0.073188 0.554104 -0.332320 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.30 432.52 796.00 18.88 0.222499 -0.539795 -0.256451 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 246.47 480.88 406.75 14.32 0.192200 -0.360433 -0.475649 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 269.12 487.89 73.00 3.80 0.184348 -0.302958 -0.517840 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 568.21 432.64 970.43 21.20 0.176725 0.591492 -0.587340 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 101.99 570.84 111.50 5.28 0.433014 -0.698126 -0.505710 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 192.13 522.06 146.00 6.95 0.289928 -0.511060 -0.510518 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 564.30 510.65 315.00 10.75 0.245038 0.493292 -0.757769 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 564.97 511.70 138.96 4.94 0.246586 0.493692 -0.759954 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 57.93 161.41 122.84 5.41 0.518640 0.330043 0.580283 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 140.69 121.19 134.00 7.66 0.287084 0.241961 0.647885 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 219.66 162.51 6540.90 56.35 0.131579 0.118800 0.497577 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 281.20 135.70 52339 164 -0.081663 0.090755 0.519822 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 504.74 166.59 286.19 10.46 -0.697598 0.092676 0.196417 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 591.05 155.55 210.00 7.16 -0.891801 0.176976 0.137038 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 110.14 174.84 275.55 9.79 0.427563 0.248649 0.528407 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 190.16 212.54 381.18 12.87 0.276296 0.123212 0.377634 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.90 211.44 396.20 12.97 0.275653 0.123984 0.381022 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 343.48 181.80 957.13 21.03 -0.223170 0.025401 0.329378 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 372.58 203.14 2040.00 32.94 -0.291861 0.008895 0.234155 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 435.03 186.48 1068.00 22.01 -0.496021 0.035132 0.215819 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 499.13 242.75 210.00 7.92 -0.621783 0.051653 -0.016799 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 71.05 318.83 142.00 5.45 0.662165 0.290200 0.155739 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.20 251.37 524.00 15.01 0.505398 0.215952 0.316133 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.03 302.69 2558.00 36.92 0.281336 0.071883 0.069353 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 432.29 257.56 640.45 15.75 -0.419066 0.003615 0.001974 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 536.06 278.23 826.60 19.60 -0.681502 0.080725 -0.152294 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 576.93 316.74 704.40 17.18 -0.738316 0.126539 -0.288311 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.72 345.11 1650.00 29.33 0.507218 0.175311 0.006775 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 110.66 340.61 737.75 18.71 0.601997 0.236920 0.061039 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.49 365.31 5365.70 50.58 0.439575 0.141687 -0.088278 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 312.55 376.85 2892.99 39.91 0.089196 0.039686 -0.256517 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.60 350.30 103438 234 -0.126743 0.007344 -0.233273 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 539.05 367.09 806.37 20.60 -0.595676 0.106489 -0.407257 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 582.44 412.85 1401.27 25.57 -0.646806 0.175444 -0.543331 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 47.47 436.55 522.38 15.35 0.769844 0.381035 -0.140079 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.98 416.24 175.00 6.83 0.828534 0.431433 -0.045762 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.12 456.07 256.50 10.00 0.608021 0.276329 -0.289186 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.39 422.19 2427.63 35.98 0.322356 0.125489 -0.320335 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 310.76 483.68 505.50 15.27 0.183176 0.155633 -0.550882 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 405.43 498.10 8716.00 65.38 -0.081553 0.158866 -0.665547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 435.89 425.38 2822.61 39.34 -0.244419 0.081148 -0.506288 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 504.79 416.99 155.35 8.21 -0.449837 0.111981 -0.524232 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 544.67 466.78 467.31 14.39 -0.495575 0.187004 -0.660485 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 557.98 486.77 96.00 4.66 -0.505170 0.216458 -0.707538 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.16 520.83 713.70 17.33 0.485047 0.278301 -0.520607 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 232.87 570.42 331.21 11.20 0.427405 0.317651 -0.657710 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.04 0.72 1120.86 22.42 -0.498098 0.415965 0.895715 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.90 19.13 3728.07 41.75 -0.311786 0.102285 0.848880 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.60 43.25 789.75 20.62 -0.304575 0.172990 0.810897 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 502.47 9.83 611.67 15.60 -0.238790 -0.766431 0.568914 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 583.94 192.27 472.50 14.49 -0.150927 -0.856615 0.048604 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 21.66 298.48 2479.00 31.27 -0.362500 0.728633 0.244535 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.81 293.22 424.14 12.04 -0.056646 0.233835 0.086903 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.43 342.58 94.08 3.97 -0.004638 -0.198574 -0.227859 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 607.48 382.67 6466.25 56.93 -0.182763 -0.734617 -0.475779 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 588.68 403.61 2383.93 30.70 -0.175494 -0.671161 -0.522353 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 565.80 421.77 12198 79.34 -0.166246 -0.598331 -0.560296 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 578.43 479.49 11263 73.60 -0.225498 -0.561376 -0.695744 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.09 0.58 1131.06 23.30 -0.415712 -0.498135 0.895924 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 434.87 39.81 979.80 21.87 0.597418 -0.179051 0.588150 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 534.91 189.07 1825.00 29.75 0.753523 -0.104720 0.103436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.52 273.85 22351 109 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0.000 0.000 98.21 54.19 2685.90 29.75 0.348262 -0.296632 0.802856 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.76 45.80 332.15 9.10 0.164532 0.465945 0.630715 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.91 55.95 447.96 13.36 0.158171 0.568495 0.562485 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.07 88.22 71.95 3.46 0.278012 -0.262297 0.724924 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 418.14 124.90 889.46 20.85 0.080353 0.498931 0.406152 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.46 129.78 474.50 12.33 0.087244 0.578549 0.358523 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 406.70 90.74 857.00 19.79 0.113683 0.492305 0.505319 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 440.42 100.00 289.00 9.33 0.113320 0.577232 0.443839 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.13 84.08 78.00 4.14 0.118636 0.380589 0.567068 0.000 0.000 0.000 0.000 REF1K 0 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0.000 218.57 350.42 1482.86 25.23 -0.097306 0.346224 -0.074272 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.18 408.79 1475.75 22.97 -0.131382 0.369110 -0.259319 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.98 404.20 874.99 18.73 -0.113023 -0.502014 -0.497557 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 533.93 393.47 345.75 11.06 -0.117978 -0.552787 -0.476084 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 602.09 408.18 250.96 8.95 -0.192080 -0.694883 -0.537374 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 553.31 377.60 252.84 8.61 -0.126002 -0.618630 -0.442545 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.79 492.35 150.44 6.39 -0.314393 0.624235 -0.376481 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 280.55 420.01 918.88 19.56 -0.097524 0.225163 -0.350464 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.01 455.23 474.40 13.69 -0.170594 -0.489477 -0.631752 0.000 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0.000 171.09 324.93 245.10 7.83 -0.449589 -0.144516 0.052339 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 530.58 323.29 422.00 13.00 0.622222 -0.081463 -0.279257 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 549.14 303.56 125.00 5.44 0.687871 -0.095738 -0.234675 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 598.33 332.95 368.36 11.51 0.767745 -0.153962 -0.343373 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 87.59 408.69 584.25 17.74 -0.690323 -0.306408 -0.107841 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 148.01 380.76 283.44 9.55 -0.549587 -0.203979 -0.091619 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.38 408.84 1759.75 30.15 -0.368589 -0.131226 -0.259694 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.69 350.34 1741.65 29.67 -0.345835 -0.097135 -0.074135 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.68 404.15 1110.17 22.76 0.501295 -0.112746 -0.497284 0.000 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