FILEID collect Tue Oct 17 1 4.00 07/08/07 12:07:36 2007may0011 SITEID Southampton TITLE /home/diska/2007may0011 CHEM C5 H5 N2 O3 CELL 6.2391 13.8231 6.4019 90.0000 96.8866 90.0000 548.140 CELLSD 0.0002 0.0005 0.0002 0.0000 0.0021 0.0000 0.032 ORT1 -1.2155260e-01 4.6413207e-02 1.1035529e-02 ORT2 1.0084077e-01 4.3561268e-02 9.0477104e-02 ORT3 3.6122436e-02 3.4573962e-02 -1.2881057e-01 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 CutBlock DNSMET ? CCOLOR Colourless CSIZE 0.08 x 0.08 x 0.04 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 FACE 1.00 -3.00 4.00 0.056 FACE 2.00 -3.00 0.00 0.057 FACE 0.00 6.00 -5.00 0.048 FACE -7.00 9.00 1.00 0.057 FACE 0.00 -6.00 5.00 0.048 FACE -1.00 -8.00 -1.00 0.037 FACE 1.00 10.00 1.00 0.033 FACE 12.00 13.00 2.00 0.037 FACE 0.00 12.00 1.00 0.012 REF1K 0 0 0 0.000 0.000 0.000 0.000 73.99 7.87 99.91 4.01 0.363307 -0.245353 0.850381 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.91 58.26 631.37 15.04 0.226997 -0.105578 0.726691 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.98 54.20 1270.57 15.46 0.158017 0.143882 0.671869 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.22 2.31 2871.24 31.84 0.187236 0.462334 0.674861 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.39 27.54 2033.85 24.89 0.158630 0.411468 0.640304 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 509.18 81.18 168.50 6.27 0.135307 0.706996 0.371528 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 112.48 135.03 9259.00 58.98 0.224016 -0.325588 0.582559 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.31 104.29 8370.00 57.42 0.075626 0.415881 0.443018 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 436.65 134.73 2572.00 26.74 0.057966 0.509741 0.315606 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 423.55 153.47 309.00 7.47 0.039654 0.462341 0.278803 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.57 163.13 363.00 9.59 0.059479 0.604242 0.188925 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 150.31 203.34 20036 93.38 0.143896 -0.323745 0.384123 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.69 210.40 124.85 3.13 0.145843 -0.340622 0.366787 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.07 249.84 122198 255 0.089613 -0.284258 0.220423 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 320.04 194.68 2850.90 30.17 0.012701 0.140939 0.266492 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.76 174.07 1790.92 24.16 0.020717 0.209379 0.310061 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.13 204.60 948.00 15.47 0.020369 0.487401 0.106092 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 534.07 193.65 4833.50 42.54 0.077251 0.692420 0.057130 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.11 190.72 321.50 9.72 0.028469 0.509270 0.142359 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.01 182.21 318.75 7.66 0.040713 0.555335 0.150616 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 588.88 224.80 1201.00 14.78 0.114110 0.779256 -0.073497 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 570.94 241.81 584.70 13.45 0.095646 0.731373 -0.106094 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 46.06 278.15 2200.11 22.08 0.274119 -0.620421 0.242211 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 88.57 325.83 755.00 15.64 0.225180 -0.583358 0.077470 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 57.04 254.74 90.00 2.94 0.257763 -0.577751 0.299618 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.73 292.88 44546 144 0.055814 -0.236386 0.056236 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 394.57 265.73 29366 112 -0.011305 0.279587 -0.024815 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 438.00 294.90 7804.69 48.29 0.005125 0.369445 -0.153815 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.80 319.26 651.25 12.57 0.003735 0.278282 -0.206996 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 497.58 310.81 416.41 9.84 0.042807 0.505890 -0.247571 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.08 263.00 202.00 4.15 0.009128 0.441087 -0.070566 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 564.87 329.58 2910.00 27.59 0.101648 0.639363 -0.341441 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 84.17 337.83 533.76 10.09 0.235656 -0.601187 0.046940 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 73.75 414.97 278.89 7.69 0.293457 -0.666396 -0.155735 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 129.70 370.11 5829.00 46.92 0.192896 -0.531739 -0.086586 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.71 414.11 810.00 15.22 0.182112 -0.474261 -0.249032 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.43 372.53 1707.60 24.49 0.102045 -0.332723 -0.178328 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 297.94 364.01 78792 202 0.037872 -0.097529 -0.236763 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.49 395.77 20369 96.61 0.050881 -0.007916 -0.368764 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.79 345.00 16188 38.41 0.010881 0.178728 -0.262364 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.96 350.13 6982.10 26.92 0.013535 0.162637 -0.274416 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.90 354.65 1428.50 15.20 0.016058 0.146527 -0.284388 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 493.76 396.78 6181.00 41.31 0.088030 0.407391 -0.482113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.22 407.91 211.09 4.21 0.089669 0.362231 -0.503616 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 27.49 471.65 76.00 2.73 0.393307 -0.760083 -0.251470 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 159.60 496.01 3890.91 33.77 0.272762 -0.525694 -0.449004 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 114.28 460.76 214.40 5.96 0.283187 -0.607866 -0.315053 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.02 446.51 11324 69.52 0.174062 -0.393805 -0.379566 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.96 450.41 17659 91.99 0.115106 0.221823 -0.588091 0.000 0.000 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