FILEID collect Tue Oct 17 1 4.00 04/27/09 13:26:14 2009src0463 SITEID Southampton TITLE /diska/2009src0463 CHEM C8H5N3O2 CELL 11.6931 7.0169 19.7544 90.0000 103.2100 90.0000 1577.946 CELLSD 0.0002 0.0001 0.0004 0.0000 0.0011 0.0000 0.048 ORT1 3.1792135e-02 1.1176821e-01 2.9788388e-02 ORT2 5.6998082e-02 2.4938842e-02 -2.9706563e-02 ORT3 -5.8688014e-02 8.4767175e-02 -3.0537165e-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 Pale Orange CSIZE 0.45 x 0.26 x 0.14 ADPAR 313.9781 296.1589 3.3000 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 1.03 0.37 978.93 20.99 0.498523 -0.415617 0.896377 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.29 49.92 368.84 12.80 0.159669 0.480253 0.615190 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.39 46.98 122.00 6.00 0.167951 0.566424 0.585382 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.96 57.86 323.25 11.53 0.163876 0.632954 0.528357 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.89 161.56 1669.35 29.85 0.205985 -0.324550 0.545820 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 147.14 101.37 288.75 8.29 0.250516 -0.245852 0.691116 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.63 99.07 290.85 9.70 0.253098 -0.244128 0.696463 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 353.18 117.18 822.13 19.42 0.082772 0.316675 0.498590 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 489.86 167.01 228.13 8.77 0.081158 0.659736 0.211957 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 83.81 196.27 372.20 12.09 0.278133 -0.510670 0.484791 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.22 228.49 3063.03 35.03 0.192391 -0.435864 0.369916 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 125.33 241.31 2112.75 32.92 0.204081 -0.473749 0.339623 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 183.30 206.81 2167.52 33.22 0.134491 -0.288031 0.399833 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 254.74 186.43 126.22 4.99 0.069344 -0.058148 0.402543 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.48 196.80 186.25 9.39 0.098158 -0.177818 0.402462 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.87 225.52 3907.47 45.47 -0.002219 0.230622 0.178155 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.38 224.61 1865.50 30.34 0.006701 0.404459 0.121784 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 388.35 225.17 1760.86 30.16 -0.000755 0.317716 0.149914 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.36 171.43 565.00 16.86 0.042932 0.489563 0.267419 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 445.45 224.03 362.75 13.03 0.020162 0.491009 0.093080 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.51 235.19 1033.80 21.91 0.031007 0.548585 0.034837 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 495.07 246.84 549.60 15.31 0.047161 0.606916 -0.024579 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 516.79 178.39 625.86 16.50 0.094738 0.718050 0.151877 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.64 234.57 657.40 16.94 0.055073 0.632721 0.006765 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 609.59 211.45 357.50 10.72 0.170232 0.893089 -0.023251 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 545.19 189.85 72.96 4.39 0.113696 0.775829 0.091900 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.39 264.67 373.00 11.72 0.282433 -0.610046 0.306527 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 151.92 293.77 1040.30 20.91 0.164123 -0.467383 0.165034 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 142.30 306.55 1005.50 23.32 0.180200 -0.502792 0.134723 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.05 319.73 443.00 12.74 0.198472 -0.538491 0.104226 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.71 282.33 126.00 6.88 0.149152 -0.431484 0.191481 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.11 319.08 20777 105 0.053819 -0.233799 -0.004526 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.57 310.20 1479.63 26.55 0.031918 0.491943 -0.200637 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 521.90 258.60 87.00 4.53 0.068527 0.664835 -0.082975 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 588.76 271.51 1390.64 23.22 0.135767 0.805780 -0.169987 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 582.86 284.07 337.00 12.19 0.129126 0.782160 -0.200817 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.88 258.39 205.50 8.21 0.102998 0.748163 -0.110416 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 39.48 392.97 682.65 16.79 0.366730 -0.764704 -0.019548 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 147.36 384.11 3692.94 46.03 0.207524 -0.553544 -0.100111 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 126.45 413.80 315.80 11.41 0.256964 -0.616557 -0.161792 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 314.28 379.57 15327 89.06 0.040998 -0.086775 -0.265954 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 280.38 392.17 1590.18 29.97 0.071181 -0.202869 -0.268234 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 272.60 405.35 236.50 10.50 0.088720 -0.237207 -0.298884 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.39 369.74 1934.00 31.87 0.023081 0.202663 -0.320576 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.31 368.58 112.00 5.28 0.019102 0.115205 -0.291713 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 10.06 428.14 84.00 3.91 0.427189 -0.822268 -0.082055 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 102.34 446.36 335.00 10.97 0.314894 -0.678663 -0.222421 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.94 482.42 121.90 7.15 0.265051 -0.545878 -0.393155 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.66 480.67 379.62 12.75 0.232179 -0.475280 -0.423454 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 567.46 469.96 719.00 17.41 0.207621 0.546682 -0.672661 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 61.54 502.26 941.80 19.82 0.413458 -0.762811 -0.312659 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 29.53 547.97 980.02 20.53 0.488343 -0.812877 -0.374425 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.40 500.67 693.22 17.81 0.296346 -0.574730 -0.424809 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.87 556.52 220.88 7.97 0.362184 -0.590135 -0.544526 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.61 0.29 989.74 17.99 0.416250 0.499017 0.896437 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.82 56.37 187.25 7.75 -0.061746 0.201962 0.736538 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.30 20.66 68.97 3.25 -0.400523 0.197816 0.714025 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.54 19.09 1126.93 22.54 -0.543510 0.199392 0.659623 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.45 14.51 696.90 16.94 -0.681774 0.218295 0.604221 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 36.71 139.83 2189.64 27.77 0.530897 0.370752 0.635543 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 53.00 98.04 498.73 13.05 0.446420 0.372350 0.723267 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 37.79 153.34 113.90 5.55 0.545997 0.362886 0.604600 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.26 155.38 143.97 6.48 0.267830 0.185206 0.551511 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 281.54 108.68 955.47 21.68 -0.112252 0.118112 0.588961 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 474.91 126.04 1002.49 21.32 -0.649534 0.104366 0.338538 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.33 155.29 180.63 8.99 -0.585923 0.069872 0.279231 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 551.84 87.17 300.80 9.95 -0.844597 0.192378 0.345424 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 78.39 240.60 297.00 11.64 0.572922 0.275154 0.369216 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 151.18 213.69 1333.28 25.54 0.379449 0.174347 0.401827 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 138.92 247.43 1201.00 23.85 0.448999 0.183212 0.312890 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.00 226.23 136648 258 0.129541 0.055732 0.290193 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.44 198.56 1102.35 21.37 0.211388 0.109448 0.405905 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.92 242.47 909.70 20.73 0.302248 0.109336 0.286195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 301.62 198.23 3745.16 41.22 -0.072782 0.029520 0.323781 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 341.77 212.56 2712.00 38.89 -0.184006 0.006545 0.238813 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.14 214.51 568.20 15.77 -0.325055 0.004022 0.184254 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.18 203.79 280.24 10.38 -0.497658 0.027627 0.158615 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.18 190.71 463.00 13.89 -0.668132 0.073940 0.134543 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 509.02 176.53 245.44 12.74 -0.700593 0.089484 0.165121 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 545.03 226.71 93.94 4.62 -0.747836 0.098187 -0.010743 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.46 317.95 1127.05 23.49 0.452518 0.147656 0.077693 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.72 308.39 52.95 2.29 0.437681 0.142008 0.104904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.30 331.50 12909 80.27 0.349378 0.096730 -0.007107 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.61 269.80 98.33 3.31 0.217655 0.058924 0.165333 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 418.72 259.89 3970.90 40.26 -0.375088 -0.002659 0.008994 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.04 271.14 1270.52 23.25 -0.345534 -0.005973 -0.020999 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.55 330.41 9354.54 67.21 -0.536140 0.056248 -0.279142 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 509.75 298.25 1176.00 23.78 -0.594885 0.056862 -0.190598 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.12 262.53 178.00 8.65 -0.515176 0.023170 -0.046304 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 604.77 250.91 47.00 2.57 -0.855088 0.155441 -0.124758 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.43 387.80 196.25 7.83 0.692829 0.304490 -0.043638 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 29.64 350.13 223.00 6.63 0.755315 0.362878 0.102181 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 97.23 350.39 932.80 20.43 0.636955 0.261163 0.045532 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 157.34 340.23 484.25 12.83 0.497240 0.169728 0.019589 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.16 351.62 470.00 16.12 0.511774 0.178004 -0.012446 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 144.25 374.96 216.39 7.79 0.554461 0.205970 -0.070396 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 128.92 411.68 50.00 2.04 0.610274 0.252040 -0.158599 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.80 411.59 1149.77 24.06 0.361460 0.130609 -0.270884 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 187.10 399.10 191.84 8.39 0.468145 0.167559 -0.186157 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 326.23 404.97 240.50 7.78 0.073540 0.058618 -0.354146 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.25 380.54 1364.51 26.81 -0.270623 0.038672 -0.374071 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.37 344.08 1139.45 24.26 -0.189983 0.004999 -0.229929 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 436.57 348.62 610.89 17.14 -0.331818 0.021861 -0.285338 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.76 375.14 1034.72 23.11 -0.442496 0.066063 -0.398385 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 492.86 342.47 318.84 11.01 -0.501863 0.054639 -0.309277 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.31 423.93 920.40 20.72 0.509757 0.201623 -0.244646 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.36 463.21 73.00 5.13 0.556038 0.253376 -0.335983 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.15 488.94 1522.25 24.89 0.341836 0.195537 -0.504632 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 219.59 448.12 1036.59 23.09 0.414450 0.178343 -0.359964 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 293.45 534.45 75.00 3.99 0.261432 0.231982 -0.648756 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 285.11 567.07 210.90 8.36 0.297461 0.281268 -0.706071 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 141.51 51.19 786.00 18.49 -0.302552 0.195138 0.797648 0.000 0.000 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0.000 0.000 0.000 509.02 176.53 245.44 12.74 -0.700593 0.089484 0.165121 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 545.03 226.71 93.94 4.62 -0.747836 0.098187 -0.010743 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.46 317.95 1127.05 23.49 0.452518 0.147656 0.077693 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.72 308.39 52.95 2.29 0.437681 0.142008 0.104904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.30 331.50 12909 80.27 0.349378 0.096730 -0.007107 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.61 269.80 98.33 3.31 0.217655 0.058924 0.165333 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 418.72 259.89 3970.90 40.26 -0.375088 -0.002659 0.008994 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.04 271.14 1270.52 23.25 -0.345534 -0.005973 -0.020999 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.55 330.41 9354.54 67.21 -0.536140 0.056248 -0.279142 0.000 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