FILEID collect Tue Oct 17 1 4.00 07/08/07 14:04:45 2007may0012 SITEID Southampton TITLE /home/diska/2007may0012 CHEM C8 H5 N1 O3 CELL 8.1628 7.9648 11.0496 90.0000 95.2304 90.0000 715.399 CELLSD 0.0003 0.0003 0.0004 0.0000 0.0020 0.0000 0.046 ORT1 -4.7264206e-02 1.1043616e-01 -2.9492764e-02 ORT2 1.8976962e-03 4.0392882e-02 8.5947356e-02 ORT3 1.1360391e-01 4.5271538e-02 -4.7401378e-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 Prism DNSMET ? CCOLOR Colourless CSIZE 0.1 x 0.1 x 0.08 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 20.75 71.53 2706.46 24.52 0.373945 -0.423759 0.745669 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 334.15 71.72 312.50 8.94 0.113699 0.297650 0.576651 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.91 84.22 4077.61 29.38 0.095837 0.429955 0.492200 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.12 36.19 185.22 5.84 0.148094 0.460551 0.599950 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.49 56.45 470.00 11.85 0.139162 0.618781 0.478595 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 520.53 56.03 237.75 7.67 0.164233 0.740849 0.416347 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.24 164.50 3340.50 24.77 0.025139 0.362936 0.283805 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.11 125.69 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0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.69 302.59 152765 265 -0.008702 0.176285 -0.117996 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.28 263.61 19990 73.17 0.015870 0.471852 -0.083250 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 511.04 282.01 2071.00 21.71 0.046828 0.566123 -0.174535 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 559.66 286.92 7469.00 48.67 0.086733 0.669205 -0.222541 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 614.25 292.94 2469.71 21.45 0.137353 0.770271 -0.271099 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 52.65 380.90 9617.60 45.67 0.298762 -0.686396 -0.044959 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.35 394.19 193.50 5.72 0.157157 -0.444711 -0.201073 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.04 347.00 187.30 5.24 0.126932 -0.413567 -0.061766 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.97 343.24 205.50 4.17 0.008976 0.149633 -0.247679 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.11 349.73 46487 135 0.036388 0.366162 -0.331599 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.55 397.07 3709.00 26.36 0.075324 0.346391 -0.469439 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.17 386.53 690.27 13.92 0.109740 0.520227 -0.477113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 525.94 336.27 274.00 6.62 0.073066 0.546994 -0.337866 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 64.65 438.74 1870.43 18.84 0.322251 -0.691802 -0.208002 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.21 492.23 381.50 9.55 0.353547 -0.683936 -0.350995 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 131.24 428.63 188.50 6.13 0.234668 -0.561525 -0.250046 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 199.35 434.01 22373 97.16 0.169494 -0.410818 -0.336259 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 246.20 471.17 22913 82.93 0.173591 -0.314486 -0.480429 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 261.61 417.67 4535.90 34.03 0.104546 -0.241731 -0.356022 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 276.68 461.44 83924 166 0.144011 -0.230538 -0.486377 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 233.10 427.10 3792.50 32.11 0.134125 -0.322757 -0.352842 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 208.71 479.61 1376.00 19.88 0.210990 -0.410058 -0.462383 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 485.61 439.65 5999.00 36.05 0.122013 0.342656 -0.585088 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 515.40 476.01 2767.00 25.73 0.174390 0.376466 -0.679492 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 554.76 431.86 4802.53 28.13 0.157121 0.510995 -0.594031 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 579.20 474.37 2744.97 24.64 0.211548 0.517348 -0.693111 0.000 0.000 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530.30 872.51 16.32 0.259141 -0.383796 -0.596651 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.70 525.68 315.00 8.99 0.234298 -0.308122 -0.617478 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 292.03 506.23 12307 60.49 0.192684 -0.216033 -0.606416 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.75 503.24 209.00 6.03 0.180417 0.209869 -0.713412 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 52.75 8.97 173.05 6.79 -0.383849 0.287107 0.852239 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 58.15 75.94 159.29 5.51 -0.327773 0.361084 0.729941 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.66 61.70 5718.00 46.01 -0.122368 -0.335168 0.588205 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 328.28 14.85 2393.00 24.39 -0.179916 -0.327974 0.700611 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.06 38.40 5430.76 41.54 -0.149614 -0.555048 0.552791 0.000 0.000 0.000 0.000 REF1K 0 0 0 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0.000 0.000 0.000 14.46 304.80 2011.00 20.16 -0.322930 0.696044 0.189999 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 388.08 308.69 46739 145 0.005557 -0.216890 -0.151980 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 492.05 289.56 15859 60.61 -0.034145 -0.513503 -0.181846 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 549.77 289.29 1165.00 16.24 -0.078233 -0.646165 -0.222474 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 38.66 340.65 10524 47.81 -0.299367 0.684421 0.075824 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 23.22 406.98 293.34 7.62 -0.353273 0.746360 -0.087616 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.21 350.02 2244.00 19.27 -0.180918 0.516326 -0.029012 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.57 418.09 7774.00 51.94 -0.150319 0.391334 -0.297550 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 346.23 361.41 3640.40 22.20 -0.021772 -0.043413 -0.274674 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431.85 2255.80 23.81 -0.193249 0.472350 -0.302374 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.98 446.36 2218.00 22.88 -0.241346 0.550625 -0.305856 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.17 450.81 446.21 7.88 -0.114685 -0.214206 -0.587441 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 525.87 448.11 308.00 7.58 -0.152275 -0.429636 -0.621414 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 26.75 523.21 2965.60 25.93 -0.436978 0.767429 -0.366786 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.91 500.37 522.00 10.11 -0.370572 0.699097 -0.361018 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 128.15 520.56 4003.00 25.55 -0.329626 0.594736 -0.470279 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.32 501.77 630.64 11.58 -0.276670 0.521451 -0.465259 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 449.17 524.13 5959.84 37.46 -0.203991 -0.172772 -0.751745 0.000 0.000 0.000 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