FILEID collect Tue Oct 17 1 4.00 04/29/09 16:46:46 2009src0461r SITEID Southampton TITLE /diska/2009src0461r CHEM C8H5N3OS CELL 6.1693 7.0845 10.3537 87.8711 74.3940 69.4709 407.341 CELLSD 0.0005 0.0006 0.0008 0.0054 0.0046 0.0046 0.060 ORT1 5.4701283e-03 1.2531435e-01 4.1341912e-02 ORT2 -1.6025588e-01 8.0865888e-02 -1.6669626e-02 ORT3 -8.6200741e-02 -3.0485923e-02 9.1019559e-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 Plate DNSMET ? CCOLOR Colourless CSIZE 0.11 x 0.06 x 0.01 ADPAR 304.9465 284.8106 3.0000 512 ADCOR -0.5494 0.3402 0.0000 -0.0666 -0.4194 0.0467 BRAVAIS Triclinic P REF1K 0 0 0 0.000 0.000 0.000 0.000 369.55 37.31 1164.00 13.32 0.146228 0.412117 0.615581 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.12 70.19 137.00 3.47 0.109357 0.427538 0.527991 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.59 102.49 1140.00 19.33 0.077570 0.442769 0.434642 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 517.94 103.12 366.00 8.34 0.120935 0.713930 0.307504 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 612.24 117.53 543.21 13.06 0.177220 0.882813 0.177841 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 5.20 198.50 238.00 5.99 0.337757 -0.606863 0.468002 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.24 245.71 2609.00 24.35 -0.010920 0.158446 0.083206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.79 204.29 1124.00 14.54 0.001400 0.318253 0.168205 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 494.39 211.27 5800.00 41.64 0.042362 0.589221 0.041700 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.72 184.43 2088.30 20.06 0.044452 0.576124 0.132182 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 553.81 199.88 157.00 4.45 0.090141 0.728121 0.020033 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 84.03 284.34 569.83 10.45 0.221822 -0.556796 0.197285 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.88 292.39 1155.00 16.04 0.109902 -0.370460 0.102894 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 190.27 317.79 22280 92.54 0.096539 -0.348960 0.008490 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 248.79 300.89 14487 59.45 0.036785 -0.176850 0.004501 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 418.62 321.35 5531.00 45.42 0.006349 0.288359 -0.219942 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 514.64 308.87 1131.00 18.50 0.054593 0.547322 -0.256331 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 117.49 411.61 6212.50 41.80 0.237678 -0.582073 -0.192470 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 95.67 386.01 2409.10 22.55 0.246419 -0.611650 -0.100886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 202.48 414.37 12597 70.12 0.148644 -0.392389 -0.288316 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 261.36 395.00 2175.50 24.29 0.084061 -0.226348 -0.294144 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 541.00 415.50 2797.50 25.21 0.134190 0.496984 -0.552395 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.73 378.51 488.00 9.55 0.068416 0.398007 -0.429774 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.47 435.78 1187.40 17.24 0.089114 0.067181 -0.512213 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.59 570.05 1034.00 13.29 0.357608 -0.534800 -0.609313 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 196.28 498.73 635.06 13.04 0.244587 -0.446198 -0.496324 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 321.00 543.14 3408.60 29.38 0.232534 -0.162757 -0.709255 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 290.47 27.68 4316.01 33.13 -0.224110 0.176547 0.706396 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.34 58.95 142.50 3.72 -0.431028 0.121512 0.555174 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.94 79.14 164.00 3.96 -0.420614 0.099880 0.507436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 14.14 113.53 393.60 8.48 0.489583 0.358037 0.660549 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 26.86 203.98 2305.71 20.03 0.577245 0.306601 0.446165 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 83.46 182.10 692.00 14.08 0.446009 0.236391 0.477164 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.54 246.09 180.22 3.95 0.332501 0.113112 0.245946 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.55 218.50 139389 228 -0.253225 -0.005446 0.143782 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 539.12 238.28 4538.80 32.24 -0.667454 0.068967 -0.074061 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 511.86 214.30 1874.25 15.48 -0.627008 0.053359 0.017057 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.05 233.80 162.50 3.64 -0.462596 0.011381 0.016324 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 539.98 185.88 189.00 5.66 -0.709621 0.084504 0.070522 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 112.08 283.38 1396.00 17.64 0.498571 0.183501 0.179244 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.88 261.98 3252.00 26.53 0.204454 0.053018 0.149547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.56 403.22 21177 87.68 0.494026 0.185754 -0.209476 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.86 350.08 332.00 7.34 0.448068 0.144369 -0.060675 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 546.08 389.83 692.00 11.51 -0.535483 0.118709 -0.491300 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 70.56 498.56 9487.41 45.16 0.696311 0.367917 -0.360397 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.40 427.75 13610 53.25 0.459856 0.185397 -0.298505 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 198.52 454.03 6508.28 39.96 0.423270 0.192119 -0.389944 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.03 450.73 5178.00 33.81 0.252398 0.138479 -0.450855 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 219.75 480.89 1080.64 16.83 0.384551 0.205000 -0.478954 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.55 424.69 282.00 5.12 0.294751 0.124882 -0.359263 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 289.15 477.95 3814.38 28.79 0.208265 0.159019 -0.540506 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.04 478.80 3131.75 22.56 -0.498848 0.211769 -0.702374 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 95.56 528.90 188.22 5.26 0.656494 0.371348 -0.454420 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.50 526.68 370.00 6.87 -0.192184 0.210360 -0.762108 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 78.90 21.33 3316.78 19.52 -0.346792 0.253250 0.825714 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 148.98 71.10 3906.64 21.79 -0.232574 0.165515 0.707911 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.15 79.91 113.50 3.38 -0.208933 0.138772 0.681474 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 279.34 77.32 200.95 5.53 -0.126464 -0.149616 0.610781 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.19 50.38 2931.42 27.40 -0.132386 -0.496809 0.548358 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 6.54 138.86 1858.70 15.82 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0.000 0.000 504.33 238.55 6351.00 42.25 -0.042502 -0.589245 -0.045808 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 73.68 290.04 7210.24 33.98 -0.237029 0.582076 0.188519 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.54 322.43 2588.00 22.86 -0.246426 0.612037 0.097815 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 192.22 324.06 26964 103 -0.096907 0.349756 -0.012524 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.20 304.49 20346 76.26 -0.037485 0.179337 -0.007187 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.90 294.61 2588.40 23.43 0.010661 -0.158254 -0.087371 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 510.34 268.67 2236.00 19.32 -0.044999 -0.576039 -0.137882 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 593.27 312.35 620.30 13.29 -0.121513 -0.712086 -0.312940 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.53 376.75 761.50 13.56 -0.196704 0.535039 -0.108625 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