FILEID collect Tue Oct 17 1 4.00 05/11/09 14:51:11 2009src0518 SITEID Southampton TITLE /diska/2009src0518 CHEM C15H12N6O2 CELL 11.5481 8.4612 16.5109 90.0000 98.3228 90.0000 1596.302 CELLSD 0.0004 0.0004 0.0008 0.0000 0.0028 0.0000 0.122 ORT1 -3.9561236e-04 1.1803607e-01 2.8014901e-03 ORT2 2.8111671e-02 5.4182825e-03 -5.4485249e-02 ORT3 -8.2901881e-02 1.2740440e-03 -2.7832882e-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 0.19 x 0.18 x 0.11 ADPAR 313.9781 296.1589 3.0000 512 ADCOR -0.3454 -1.3087 0.0000 0.0742 -0.6191 -0.2125 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 1.06 0.21 957.57 21.29 0.498258 -0.415468 0.896760 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.93 0.25 935.47 19.71 0.498371 -0.415744 0.896685 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.97 63.32 181.50 9.19 0.361549 -0.345037 0.788705 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 108.27 36.09 98.00 4.53 0.352822 -0.251663 0.834534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 506.32 61.68 193.89 8.40 0.185948 0.757233 0.456356 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.84 122.22 124.00 7.05 0.233594 -0.273655 0.643348 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 302.06 117.78 323.94 9.10 0.097570 0.163473 0.547812 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.30 93.60 292.00 11.14 0.112075 0.288634 0.574587 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 440.95 145.03 128.00 6.34 0.070064 0.546435 0.326886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 489.52 143.15 354.00 11.43 0.099315 0.675278 0.276920 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 85.37 220.30 326.62 9.98 0.268139 -0.536062 0.420734 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 20.19 233.35 321.19 10.17 0.364949 -0.669262 0.415337 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 330.81 236.57 8747.68 67.79 -0.000919 0.122059 0.174989 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.23 245.11 2976.00 38.38 -0.009103 0.216691 0.113600 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.67 218.62 246.00 8.20 0.076640 0.691833 0.036230 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 85.92 270.07 77.85 3.63 0.261082 -0.589236 0.283355 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.68 281.55 677.30 15.65 0.125702 -0.387165 0.179535 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 341.07 273.48 18297 91.59 -0.010619 0.113349 0.045498 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.04 286.93 10285 75.81 -0.010587 0.274990 -0.054532 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.26 282.29 2878.00 36.33 -0.013770 0.191402 -0.011374 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.41 251.03 1448.20 26.29 -0.008549 0.299756 0.065089 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.57 317.18 1263.51 24.27 -0.003943 0.255550 -0.155628 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 522.93 302.61 375.28 12.83 0.069783 0.624251 -0.213294 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 538.55 276.90 302.10 10.33 0.083385 0.688335 -0.149774 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 18.66 363.17 176.14 8.15 0.383486 -0.780141 0.076475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.99 348.17 495.37 13.13 0.161284 -0.482889 -0.012690 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 92.00 346.22 322.50 10.04 0.266931 -0.644291 0.062155 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 199.32 398.98 749.00 18.24 0.152884 -0.436958 -0.199171 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.98 348.35 246.72 8.63 0.135219 -0.432579 -0.033364 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 548.92 340.33 99.23 5.08 0.104354 0.648813 -0.337885 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.17 420.13 746.00 19.30 0.157392 -0.417397 -0.274267 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 421.88 462.06 144.50 5.05 0.116800 0.163774 -0.590998 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 559.72 492.38 112.00 5.56 0.223417 0.502545 -0.719469 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.30 2.89 190.17 5.62 0.418243 0.496252 0.892848 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 291.47 78.04 172.50 5.94 -0.173317 0.146945 0.652830 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.03 17.87 295.95 9.21 -0.478431 0.199536 0.689732 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 492.50 57.05 218.00 8.10 -0.727812 0.183040 0.483064 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.58 147.05 364.75 11.03 0.138143 0.140312 0.545863 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 302.76 166.42 465.50 10.65 -0.112612 0.051657 0.415946 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 302.17 166.41 570.00 14.49 -0.110805 0.051958 0.416547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.88 96.83 154.00 6.97 -0.400529 0.103847 0.525271 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 423.49 156.59 136.00 7.55 -0.488221 0.053137 0.314791 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.06 92.39 585.50 17.37 -0.616916 0.126898 0.446983 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.24 111.80 301.79 11.14 -0.843511 0.175847 0.282080 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 123.77 221.99 77.34 4.47 0.454901 0.210479 0.395364 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.53 249.01 5010.50 50.62 0.214521 0.068696 0.237301 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.08 218.92 828.25 19.99 0.217513 0.092428 0.340837 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 348.60 187.55 1103.86 22.34 -0.232761 0.020625 0.307487 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.48 190.10 260.00 10.54 -0.479245 0.031001 0.210717 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.47 240.33 188.50 6.86 -0.364229 -0.001480 0.081073 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.86 174.37 163.25 8.59 -0.612775 0.065353 0.208662 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.60 315.28 302.00 6.73 0.240384 0.055854 0.011295 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.92 258.82 430.50 13.66 0.350906 0.120598 0.245595 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.72 323.96 3085.00 38.75 -0.248430 -0.001641 -0.177283 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 496.77 267.10 498.00 15.46 -0.591962 0.045625 -0.086979 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.61 309.86 93.00 4.36 -0.466749 0.025808 -0.192418 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 539.60 251.40 103.00 5.52 -0.714272 0.087065 -0.076835 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.15 365.38 51889 149 0.233844 0.064119 -0.166710 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 344.21 373.65 1075.75 20.07 -0.013817 0.026170 -0.278225 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 444.92 338.76 600.95 14.08 -0.368030 0.021500 -0.262228 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 440.35 371.80 100.00 5.07 -0.316987 0.037779 -0.357789 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.13 369.63 778.00 19.68 -0.357548 0.042838 -0.360973 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 596.71 396.48 207.00 8.45 -0.696237 0.179343 -0.506624 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 569.91 335.91 69.21 3.76 -0.702554 0.124209 -0.336863 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.52 464.51 1674.32 28.29 0.468843 0.214015 -0.382227 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.36 434.04 1102.05 23.29 0.471293 0.190050 -0.292849 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.29 452.47 844.62 19.41 0.370180 0.166480 -0.391586 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 240.12 481.35 333.22 11.85 0.378175 0.197794 -0.469079 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.11 487.35 4532.12 34.04 0.036557 0.145406 -0.606735 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 309.37 437.89 217.00 8.78 0.153866 0.100316 -0.430247 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 614.11 422.84 164.50 5.79 -0.703512 0.213077 -0.574532 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 572.13 426.77 280.25 10.00 -0.606971 0.175873 -0.573949 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.87 504.56 282.00 11.47 0.587859 0.306282 -0.427275 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.25 545.09 142.50 6.55 -0.390383 0.265401 -0.818585 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.06 2.25 94.07 3.62 -0.496925 0.417897 0.893762 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.95 2.91 150.47 5.36 -0.496615 0.418886 0.892770 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.73 76.61 135.00 7.38 -0.127851 -0.460551 0.556037 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.00 137.81 398.20 11.37 -0.131747 0.080303 0.558418 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 463.39 117.90 175.00 7.84 -0.105825 -0.625267 0.372659 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.19 163.21 89.00 4.65 -0.074838 -0.627344 0.237301 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.68 236.62 726.00 17.63 -0.151443 0.378012 0.327824 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.95 225.40 1373.50 24.80 0.002206 -0.240593 0.175193 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 510.52 191.76 400.00 12.86 -0.082145 -0.693034 0.120869 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 495.75 199.96 302.21 11.25 -0.065771 -0.649558 0.112544 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 546.54 207.44 117.00 8.21 -0.107202 -0.766145 0.041867 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 84.40 294.51 67.00 3.28 -0.265007 0.615980 0.215375 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.93 266.72 803.50 18.12 -0.149769 0.416684 0.239443 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 157.67 315.40 574.84 15.80 -0.160199 0.474425 0.094590 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.51 304.92 648.00 14.92 0.009478 -0.108548 -0.066478 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.02 256.10 10070 73.82 0.010609 -0.274056 0.055573 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.85 306.41 3280.50 39.01 0.009537 -0.220820 -0.106990 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.22 282.29 3021.00 38.33 0.013770 -0.191271 -0.011319 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.94 325.92 1454.20 25.55 0.004530 -0.147929 -0.153789 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.08 281.91 1162.71 22.40 0.009089 -0.302738 -0.045490 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 529.70 254.29 432.85 12.98 -0.076941 -0.687919 -0.077041 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.97 299.65 465.50 13.80 -0.096878 -0.695777 -0.224065 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.49 383.46 437.37 13.03 -0.268288 0.646664 -0.053757 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.75 333.21 185.80 6.77 -0.135025 0.432820 0.018277 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.60 394.27 581.00 14.78 -0.124530 0.374235 -0.209986 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.80 395.46 193.18 6.99 -0.077985 -0.408027 -0.452972 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 504.67 368.22 132.00 6.30 -0.077252 -0.504947 -0.391060 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 612.01 387.09 235.00 7.88 -0.189917 -0.738774 -0.487782 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 39.46 423.70 218.75 8.38 -0.383710 0.778344 -0.098808 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.33 475.27 283.00 9.17 -0.275789 0.580633 -0.355885 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.92 452.47 587.00 13.79 -0.102953 -0.134896 -0.557682 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 478.45 424.64 144.00 6.03 -0.101236 -0.368176 -0.530123 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.76 418.43 119.00 5.51 -0.085055 -0.321797 -0.502707 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.75 536.49 369.39 11.39 -0.361364 0.632801 -0.476141 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.20 518.20 96.00 4.96 -0.264339 0.456245 -0.528033 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 512.49 499.33 57.00 2.34 -0.199209 -0.376965 -0.722109 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.76 1.86 160.57 6.81 -0.416231 -0.496440 0.894419 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.97 39.04 247.00 9.49 0.572247 -0.177827 0.601464 0.000 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REF1K 0 0 0 0.000 0.000 0.000 0.000 468.17 437.06 276.00 9.69 -0.107135 -0.325279 -0.556523 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.14 529.42 481.40 14.59 -0.364224 0.650392 -0.449615 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 309.35 536.86 189.00 9.19 -0.227963 0.219629 -0.669449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.40 2.48 954.32 53.71 -0.414033 -0.494631 0.893562 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 349.48 71.59 93.00 5.08 0.345735 -0.135199 0.612752 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.56 41.61 399.00 12.70 0.587586 -0.176054 0.588557 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.76 25.74 429.75 12.49 0.712900 -0.211342 0.563549 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 487.36 61.87 220.50 8.76 0.713918 -0.174904 0.478632 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.58 58.96 123.00 5.73 0.717988 -0.178624 0.483650 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