FILEID collect Tue Oct 17 1 4.00 12/16/08 13:08:52 2008src1282 SITEID Southampton TITLE /diska/2008src1282 CHEM C11H15N3O CELL 9.2292 5.7759 19.7467 90.0000 102.3958 90.0000 1028.097 CELLSD 0.0005 0.0003 0.0012 0.0000 0.0028 0.0000 0.100 ORT1 -7.8021696e-02 -1.0618474e-02 -4.3426000e-02 ORT2 7.3341649e-02 5.0050213e-02 -2.7624849e-02 ORT3 2.7233440e-02 -1.6521006e-01 -5.5778187e-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 Plate DNSMET ? CCOLOR Colourless CSIZE 0.11 x 0.07 x 0.01 ADPAR 305.2076 285.2317 3.5000 512 ADCOR -0.5236 0.2953 0.0000 -0.0161 -0.4268 -0.0396 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 59.75 83.19 207.50 6.38 0.320467 -0.368213 0.714132 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.46 83.54 4329.00 31.06 0.096735 0.450821 0.484170 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.18 35.88 429.00 8.65 0.156044 0.596454 0.538027 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 567.96 72.09 163.00 5.30 0.177545 0.824103 0.329132 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 58.93 92.20 327.50 9.33 0.315403 -0.381279 0.695813 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 199.72 148.97 1368.00 17.02 0.119892 -0.137379 0.496886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.22 147.01 1129.50 13.62 0.119888 -0.131215 0.500967 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.59 138.96 329.81 7.22 0.080493 0.029222 0.478086 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 331.65 119.01 3160.59 24.07 0.065835 0.247856 0.464002 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 419.09 138.44 5575.00 38.07 0.049747 0.461914 0.323382 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.35 148.93 166.00 3.71 0.035470 0.308644 0.351885 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.65 245.61 350.00 6.70 0.107329 -0.319446 0.244711 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 489.98 225.64 4673.00 36.13 0.035683 0.566585 0.005689 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.77 188.61 776.00 11.73 0.031183 0.519199 0.143667 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 508.06 242.24 255.00 5.79 0.044917 0.594715 -0.058314 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 605.04 230.00 499.00 11.12 0.128214 0.804475 -0.100464 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 148.06 325.68 519.50 11.25 0.147986 -0.457890 0.025507 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.68 311.10 1320.70 15.06 0.102396 -0.361969 0.037641 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 372.36 309.92 108066 220 -0.006304 0.169347 -0.142488 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.21 290.31 5281.04 42.42 -0.004828 0.302466 -0.118325 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.98 263.10 2930.00 18.71 0.008187 0.434391 -0.070172 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 541.56 265.99 2254.08 20.46 0.069610 0.648860 -0.152716 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 554.96 282.73 298.00 6.14 0.082045 0.662370 -0.208972 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 108.75 334.52 483.00 9.45 0.201596 -0.550682 0.034594 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.17 365.20 178.00 3.46 0.131583 -0.413958 -0.122796 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.83 393.05 1329.60 18.18 0.087122 -0.245678 -0.279437 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 312.95 348.14 173927 267 0.021553 -0.041071 -0.204195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.58 365.83 7037.20 38.95 0.024457 0.144433 -0.321601 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.81 353.22 324.83 5.02 0.015098 0.106337 -0.268885 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 504.63 367.34 670.00 12.43 0.074434 0.463551 -0.411390 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.63 461.40 2222.75 19.67 0.149009 -0.252641 -0.479221 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.41 438.80 1419.07 11.79 0.092497 0.085825 -0.524824 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 31.36 548.13 196.00 5.49 0.454383 -0.761714 -0.423840 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.63 570.94 452.00 9.20 0.407299 -0.644698 -0.547352 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 332.28 499.84 191.45 5.40 0.171714 -0.109452 -0.627516 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 14.51 61.18 241.00 6.65 0.422261 0.387511 0.765084 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.73 29.25 309.00 7.31 -0.472545 0.155590 0.609984 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 511.70 47.74 2068.00 18.77 -0.725887 0.167203 0.443510 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 498.50 21.82 484.25 10.75 -0.709026 0.187116 0.512551 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.25 122.83 1669.42 14.52 0.169179 0.164106 0.579050 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.29 125.05 463.95 3.92 0.176638 0.164354 0.574799 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.10 126.39 1258.00 18.62 -0.314838 0.054786 0.417723 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 524.84 138.32 1195.10 13.56 -0.708707 0.100059 0.213043 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 521.45 109.93 852.00 14.34 -0.717483 0.118293 0.288388 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 477.45 163.66 474.66 11.29 -0.586354 0.055147 0.193731 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 603.02 87.46 172.00 5.14 -0.879397 0.190309 0.258336 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 33.78 199.69 303.00 7.80 0.560068 0.297754 0.455083 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 82.84 174.84 216.50 6.77 0.438236 0.240028 0.496854 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.78 245.46 478.31 8.92 0.333699 0.114124 0.249796 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.71 242.79 455.00 5.81 0.123731 0.036410 0.190236 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.49 333.21 1227.70 15.59 0.433085 0.135038 -0.009438 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.37 318.09 1657.00 20.26 0.341599 0.093242 0.006218 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.18 256.13 1176.50 14.58 0.202859 0.054925 0.170619 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.26 273.69 944.50 13.30 -0.481283 0.020612 -0.121179 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 595.61 317.76 521.50 10.51 -0.711813 0.125493 -0.327405 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 542.59 333.31 769.12 15.33 -0.586626 0.084925 -0.340568 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 124.79 344.66 2593.71 21.66 0.524887 0.185344 -0.009182 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.83 358.66 10883 57.07 -0.307280 0.033685 -0.345112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 571.92 389.08 1032.00 17.05 -0.592031 0.138507 -0.499027 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 601.93 352.78 185.00 4.89 -0.689719 0.144226 -0.420221 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 15.00 442.40 282.91 7.45 0.771961 0.386892 -0.169355 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 324.97 459.11 709.14 12.95 0.101064 0.122570 -0.525735 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 574.10 429.64 258.76 7.87 -0.553515 0.169663 -0.595974 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 317.50 535.95 184.50 4.98 0.168454 0.223565 -0.691472 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.20 502.99 189.00 6.28 -0.246491 0.185853 -0.720657 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 515.96 569.92 117.00 3.86 -0.286123 0.281150 -0.857218 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 599.03 502.08 182.50 5.96 -0.526960 0.250966 -0.752153 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 261.40 167.22 428.33 6.69 -0.057610 -0.005236 0.399169 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 411.28 108.91 439.00 9.41 -0.073677 -0.464566 0.408542 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 497.89 156.72 3137.49 27.73 -0.071131 -0.638399 0.191786 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.11 163.80 174.50 4.33 -0.046794 -0.547122 0.210113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 569.44 142.58 374.00 8.72 -0.129577 -0.795028 0.158110 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.90 220.93 110.30 3.16 -0.239202 0.512227 0.381438 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 145.71 185.86 2092.50 18.02 -0.156359 0.314683 0.434181 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.22 229.21 486.50 9.01 -0.131703 0.345717 0.306884 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.14 236.09 148578 238 -0.024296 0.064668 0.193737 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.74 239.07 1597.00 20.71 -0.089336 0.269147 0.250362 0.000 0.000 0.000 0.000 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0.000 0.000 286.79 505.26 176.00 4.82 -0.194368 0.230156 -0.600113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.06 83.33 262.00 6.76 -0.150201 -0.209073 0.676286 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 342.90 38.97 189.00 4.99 0.344886 -0.148223 0.638692 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.08 39.65 370.00 7.96 0.349766 -0.147053 0.635250 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 522.77 26.00 2288.34 19.77 0.755412 -0.193340 0.477485 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 538.70 60.37 1787.00 17.00 0.774031 -0.169626 0.386458 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.85 73.26 587.35 12.03 0.649957 -0.129046 0.419851 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.17 44.73 222.31 6.48 0.623067 -0.150627 0.504030 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 184.94 151.70 527.18 10.22 -0.177985 -0.132401 0.499816 0.000 0.000 0.000 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