FILEID collect Tue Oct 17 1 4.00 07/08/07 17:29:18 2007may0013 SITEID Southampton TITLE /home/diska/2007may0013 CHEM C8 H5 N1 O4 CELL 10.5817 7.8725 11.2506 90.0000 115.0982 90.0000 848.734 CELLSD 0.0004 0.0004 0.0004 0.0000 0.0023 0.0000 0.064 ORT1 -8.1928689e-02 -4.6972186e-02 1.1614372e-02 ORT2 -6.1988774e-02 2.7001966e-02 -9.3666771e-02 ORT3 1.8922184e-02 -1.1492068e-01 -2.6755314e-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 0.04 x 0.04 x 0.02 ADPAR 304.9099 285.6592 3.0000 512 ADCOR -0.5531 0.2497 0.0000 -0.0260 -0.4325 0.0075 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 605.01 83.06 273.00 7.27 -0.884651 0.194750 0.267256 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 85.27 123.93 692.50 10.76 0.368753 0.263788 0.619491 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.59 159.47 19997 81.45 0.241220 0.151167 0.494849 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 260.96 166.28 301.75 4.30 -0.006290 0.058684 0.403117 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.29 164.15 184.00 3.29 -0.328182 0.024280 0.298255 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 527.80 86.30 882.00 14.42 -0.742545 0.141186 0.339551 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.07 164.92 596.50 10.09 -0.678188 0.079351 0.150565 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 553.67 133.96 268.00 6.17 -0.770069 0.122944 0.196282 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.64 218.96 272.50 4.63 0.275584 0.107230 0.320132 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.81 220.01 35604 101 0.082734 0.038231 0.256005 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.86 174.34 1643.70 18.60 -0.317552 0.017397 0.269689 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.42 244.54 556.50 5.28 -0.201450 -0.011895 0.075418 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.26 218.86 1020.00 13.41 -0.492958 0.018651 0.057299 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 487.01 248.26 1080.00 14.43 -0.540335 0.029667 -0.056551 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 257.03 321.56 31015 91.49 0.173379 0.037417 -0.065738 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.19 255.67 24768 89.95 0.256854 0.075297 0.191604 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.88 279.01 4375.89 29.29 -0.224288 -0.012703 -0.052101 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 552.09 254.36 1158.00 15.44 -0.682387 0.078376 -0.126704 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.80 398.12 19081 84.13 -0.047394 0.050460 -0.393085 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 521.78 335.22 447.00 8.93 -0.538580 0.069135 -0.332360 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 96.79 470.54 571.50 12.09 0.643924 0.311876 -0.320534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 309.27 492.83 1913.60 23.25 0.163918 0.168727 -0.591636 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 281.55 455.60 983.00 13.80 0.213858 0.134702 -0.476413 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.60 488.53 753.00 14.14 -0.279523 0.171122 -0.692637 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 560.31 500.42 245.00 6.22 -0.451005 0.224492 -0.741468 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.06 118.61 2709.00 20.13 -0.163378 -0.167892 0.590231 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.37 163.88 1379.67 11.90 -0.215435 -0.134725 0.475105 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.03 160.76 372.00 2.37 -0.000999 -0.065798 0.422608 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 275.94 166.15 21169 76.76 0.047743 -0.049608 0.390295 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 489.87 162.71 225.00 4.87 0.616790 -0.062781 0.184718 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 559.74 164.64 115.00 2.53 0.764228 -0.110105 0.111366 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 143.26 247.39 1408.50 15.61 -0.390804 -0.142325 0.263105 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.43 240.98 296.00 4.29 -0.293753 -0.099152 0.253229 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.10 249.70 5668.00 19.25 0.223831 0.012795 0.049799 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 522.55 173.35 1922.00 24.75 0.682120 -0.077965 0.123418 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 475.09 214.13 1475.77 18.85 0.541443 -0.029848 0.054128 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.93 241.14 287.00 4.20 0.448602 -0.008672 -0.000124 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 18.49 255.34 730.00 11.66 -0.644833 -0.312215 0.319283 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.54 284.50 33305 97.37 -0.173594 -0.037371 0.063543 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.05 327.78 13356 66.53 0.047232 -0.003605 -0.162646 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.20 255.08 1137.00 14.62 0.492458 -0.018749 -0.062020 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 554.25 263.44 803.81 13.15 0.679063 -0.080022 -0.153593 0.000 0.000 0.000 0.000 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361.67 165.06 230.00 3.68 -0.287434 0.023863 0.310580 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 511.98 155.15 375.00 6.90 -0.671434 0.081327 0.182649 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 539.88 99.00 457.50 9.99 -0.760624 0.138657 0.296449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 616.79 99.90 235.81 5.69 -0.897771 0.192705 0.216936 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.43 238.60 237.00 2.92 0.291059 0.099346 0.260365 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 248.04 221.91 33596 95.62 0.092543 0.039612 0.252781 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.25 170.16 1520.00 20.32 -0.297930 0.020178 0.290402 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.64 207.63 1120.92 14.07 -0.486070 0.019645 0.096620 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.41 246.03 948.00 13.38 -0.540872 0.029832 -0.049607 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 481.21 185.03 300.00 5.82 -0.579965 0.045765 0.131369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 547.81 224.60 312.00 6.19 -0.697890 0.079104 -0.040602 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.94 317.74 28194 85.67 0.178317 0.038035 -0.050708 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 202.59 251.95 23222 81.45 0.249091 0.073993 0.201766 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.18 284.85 4541.26 30.65 -0.219090 -0.011856 -0.070687 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 552.88 258.59 1209.31 15.98 -0.680331 0.079282 -0.139223 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.55 337.51 189.50 3.16 0.402045 0.120416 -0.034760 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.50 330.87 185.00 2.79 0.391598 0.115187 -0.016607 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.58 396.17 10522 37.08 -0.062597 0.048496 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