FILEID collect Tue Oct 17 1 4.00 06/21/08 15:00:56 2008lsh009 SITEID Southampton TITLE /diska/2008lsh009 CHEM C9 H9 N1 O3 CELL 5.0214 6.8411 12.2219 89.4651 80.4765 79.2338 406.670 CELLSD 0.0003 0.0005 0.0010 0.0039 0.0045 0.0044 0.051 ORT1 -1.6434806e-01 3.2754771e-02 5.9714562e-02 ORT2 -1.2199913e-01 2.6980240e-02 -5.7331911e-02 ORT3 -2.0509827e-02 -1.4239595e-01 8.7015897e-04 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 0.12 x 0.08 x 0.02 ADPAR 305.4870 285.3087 3.0000 512 ADCOR -0.4960 0.2871 0.0000 -0.0315 -0.4513 -0.0080 BRAVAIS Triclinic P FACE -1.00 0.00 2.00 0.028 FACE 1.00 0.00 -2.00 0.030 FACE 0.00 0.00 -1.00 0.028 FACE 0.00 0.00 1.00 0.010 FACE -1.00 -4.00 0.00 0.067 FACE -3.00 -4.00 -6.00 0.052 FACE 0.00 1.00 -1.00 0.072 FACE 3.00 12.00 -2.00 0.070 REF1K 0 0 0 0.000 0.000 0.000 0.000 323.89 22.92 152.00 5.22 0.171357 0.309227 0.688892 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 297.02 65.08 117.50 3.96 0.132406 0.205741 0.624740 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 297.94 70.02 148.00 5.10 0.126646 0.203529 0.613005 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 519.63 15.14 193.56 6.04 0.202185 0.752034 0.503888 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 35.97 149.45 578.33 13.33 0.313359 -0.496797 0.576065 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.18 148.39 32510 113 0.068522 0.038426 0.447119 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 195.81 111.38 685.04 14.11 0.153440 -0.103242 0.593739 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 404.82 144.66 547.08 11.50 0.041580 0.419289 0.322362 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.72 215.21 217.67 6.06 0.245602 -0.512596 0.398441 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.06 185.82 4238.00 34.34 0.153093 -0.307600 0.432431 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 120.73 192.48 588.53 11.49 0.184939 -0.380328 0.431513 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 168.68 175.34 250.00 7.18 0.135882 -0.247780 0.448181 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 219.67 218.55 1193.83 18.29 0.065064 -0.168150 0.286979 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.09 243.90 609.50 10.10 -0.011837 0.242010 0.062418 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 474.59 220.73 2805.37 25.27 0.027075 0.532845 0.035055 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 597.97 227.83 812.00 10.29 0.121260 0.792696 -0.088646 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 63.44 314.69 729.54 14.98 0.257211 -0.622939 0.128006 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 39.13 267.24 269.00 7.30 0.283979 -0.623366 0.275276 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.46 333.29 7818.73 47.41 0.126384 -0.414781 -0.017003 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 263.30 252.75 1318.88 15.89 0.022457 -0.086236 0.143413 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 419.89 290.96 1466.00 19.22 -0.002654 0.322355 -0.126503 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.28 261.59 328.50 9.35 0.038067 0.560736 -0.107955 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.54 400.24 8467.50 53.34 0.090560 -0.238871 -0.304483 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.32 366.52 2117.17 29.61 0.098661 -0.330009 -0.160953 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 563.94 349.52 564.42 13.84 0.108898 0.615978 -0.394213 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 601.41 400.96 478.00 6.71 0.169587 0.638838 -0.536598 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.23 416.21 175.00 5.26 0.101594 -0.232521 -0.356138 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 442.28 453.71 178.50 4.78 0.118988 0.217886 -0.596611 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 487.58 423.99 201.28 6.32 0.107869 0.362240 -0.548412 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 504.63 423.54 183.00 5.04 0.116932 0.404129 -0.555348 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 544.06 556.54 250.80 7.11 0.276388 0.359301 -0.840525 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.83 63.54 790.00 12.30 -0.372726 0.117950 0.568329 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 474.06 84.05 801.83 12.02 -0.628518 0.115728 0.402795 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 496.48 7.73 247.00 8.28 -0.709031 0.200517 0.543853 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.87 77.97 175.50 5.67 -0.617977 0.119030 0.423847 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 78.34 159.92 200.50 6.73 0.429669 0.253351 0.536070 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 429.21 157.14 818.00 15.25 -0.472038 0.038328 0.262548 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.90 94.88 463.50 11.36 -0.562291 0.095943 0.404986 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.26 135.54 267.79 6.96 -0.433032 0.049357 0.344372 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.61 220.99 352.00 7.72 0.326544 0.129072 0.327648 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.49 245.89 218.50 5.81 -0.454167 0.009816 -0.018989 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 542.06 176.61 499.00 10.82 -0.719679 0.090094 0.095929 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 73.64 284.26 882.81 17.71 0.577230 0.236807 0.206218 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 150.60 319.87 494.87 11.39 0.447602 0.143327 0.040697 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 263.54 264.38 864.00 13.53 0.098201 0.021650 0.106880 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 261.14 309.82 484.50 8.79 0.152257 0.030648 -0.033661 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.60 264.51 8095.40 44.65 -0.284608 -0.011032 -0.023399 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 401.47 310.49 3785.44 26.33 -0.250991 -0.002590 -0.170033 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 534.08 332.40 9889.51 50.94 -0.568081 0.077083 -0.332378 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 75.33 385.95 1599.50 19.58 0.650270 0.272998 -0.080039 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 76.15 340.74 129.23 3.75 0.619793 0.248643 0.044699 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.40 367.41 3062.68 27.76 0.481217 0.164775 -0.101527 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.42 417.61 2515.50 23.60 0.509688 0.201460 -0.244185 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 260.03 343.25 309.00 6.54 0.187332 0.046620 -0.136515 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.27 371.91 433.00 8.27 -0.136999 0.028731 -0.338472 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.02 335.92 266.50 4.35 -0.115123 0.004793 -0.213420 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 508.08 337.63 4075.00 31.20 -0.502301 0.059997 -0.331123 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 544.89 336.97 184.00 5.12 -0.587575 0.087587 -0.350974 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-0.168577 -0.638017 0.534964 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 140.79 126.19 409.06 8.98 -0.197682 0.253236 0.589531 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.37 89.80 884.00 12.14 -0.108898 -0.617066 0.393051 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 492.40 165.40 254.00 6.69 -0.062146 -0.619120 0.174645 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 575.89 110.78 1522.00 15.26 -0.153756 -0.822108 0.231478 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 576.54 167.51 1181.20 13.82 -0.121601 -0.793470 0.088335 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.74 202.71 140.00 4.16 -0.130116 0.295136 0.376723 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.38 220.27 8132.50 51.41 -0.090404 0.239150 0.303411 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 393.28 217.01 1496.50 19.94 0.002689 -0.322809 0.125656 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.63 242.84 2621.25 23.45 -0.027146 -0.532908 -0.037158 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 478.06 194.36 534.50 10.68 -0.038782 -0.563397 0.107933 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.86 323.69 7434.00 50.01 -0.126513 0.415093 0.015293 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.96 271.88 1738.31 22.87 -0.098688 0.330388 0.159923 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.76 293.36 301.66 8.07 -0.034292 -0.507400 -0.193166 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 79.96 347.79 93.00 3.32 -0.246509 0.617736 0.021653 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 93.35 397.87 613.50 12.95 -0.257539 0.623140 -0.129610 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.82 363.68 145.50 4.12 -0.157282 0.468438 -0.095006 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 292.37 335.25 1353.00 16.17 -0.022968 0.088431 -0.143942 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 281.24 386.37 1084.00 15.43 -0.064438 0.165766 -0.287112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.18 417.04 30201 123 -0.069021 -0.037959 -0.448433 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.38 343.02 409.93 10.07 -0.042235 -0.418584 -0.325578 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 104.54 447.77 353.00 10.47 -0.283336 0.623421 -0.272509 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.50 452.56 5071.00 39.50 -0.153387 0.307496 -0.433395 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.33 464.60 241.20 6.23 -0.187106 0.381501 -0.435981 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 331.48 486.15 519.47 10.86 -0.154183 0.102738 -0.595547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 602.13 417.93 178.50 6.88 -0.181767 -0.622355 -0.576082 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.89 545.20 393.13 9.43 -0.314031 0.496710 -0.577430 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.70 532.25 165.00 5.61 -0.269094 0.408355 -0.591008 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.09 522.24 1690.50 22.30 -0.226016 -0.335480 -0.773684 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 65.35 16.66 140.43 4.39 -0.274590 -0.365120 0.836738 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 113.95 58.09 119.00 4.66 -0.227674 -0.280321 0.748793 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.04 22.23 192.50 6.84 0.172228 -0.193873 0.735476 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 597.32 80.87 166.68 6.32 0.871535 -0.190225 0.280025 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 224.21 167.36 318.00 7.66 -0.096354 -0.085983 0.429923 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 433.15 131.01 4301.75 36.16 0.502081 -0.059435 0.329019 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.06 126.12 168.49 4.42 0.359266 -0.054415 0.401809 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.19 120.32 8383.55 55.12 0.567871 -0.076753 0.331262 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 554.35 162.24 415.51 11.47 0.753800 -0.106571 0.122614 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 147.71 195.03 1343.00 22.08 -0.321848 -0.150738 0.408131 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.12 212.38 3565.00 24.63 0.251441 0.002932 0.167017 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.71 251.44 7973.76 46.44 0.284142 0.011082 0.021792 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.85 245.65 192.00 3.83 0.245212 0.012027 0.055259 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.64 236.31 275.50 5.94 0.453188 -0.009576 0.013332 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 565.27 239.97 356.00 9.14 0.720191 -0.090398 -0.097088 0.000 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