FILEID collect Tue Oct 17 1 4.00 07/14/08 14:48:07 2008lsh037 SITEID Southampton TITLE /diska/2008lsh037 CHEM C11 H13 N1 O3 CELL 5.7366 8.5492 10.6373 93.9744 99.3506 95.3137 510.652 CELLSD 0.0002 0.0005 0.0006 0.0025 0.0032 0.0034 0.046 ORT1 -1.9109518e-02 -1.0876122e-01 -4.4012839e-02 ORT2 4.0949577e-02 -4.4082799e-02 8.4527111e-02 ORT3 -1.7177130e-01 -1.1350441e-02 8.3029631e-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 CutBlock DNSMET ? CCOLOR Colourless CSIZE 0.6 x 0.5 x 0.2 ADPAR 314.0582 295.9576 3.0000 512 ADCOR -0.3364 -1.2864 0.0000 0.0331 -0.6194 -0.2122 BRAVAIS Triclinic P REF1K 0 0 0 0.000 0.000 0.000 0.000 84.99 17.93 161.23 3.43 0.394421 -0.278770 0.869618 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 89.24 13.86 173.50 4.33 0.393334 -0.264814 0.875867 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 81.70 22.04 121.00 3.42 0.394524 -0.290772 0.863065 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.91 2.18 146.95 6.15 0.496299 -0.416817 0.893876 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 54.67 131.51 394.77 8.34 0.349893 -0.487418 0.650597 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 150.69 169.19 4672.54 43.16 0.196151 -0.325459 0.523644 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 248.51 143.54 124.00 2.20 0.107507 -0.025450 0.526753 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.62 143.18 606.81 11.90 0.111969 -0.039346 0.531560 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.84 135.81 263.60 5.90 0.101069 0.034898 0.532967 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.04 139.68 174.90 2.89 0.107238 -0.007530 0.533313 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 432.57 106.15 664.00 13.70 0.103904 0.551473 0.437877 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.99 166.22 1700.50 15.95 0.068504 0.608550 0.235373 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 520.66 146.19 473.50 8.33 0.119978 0.748059 0.234023 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 522.57 151.41 517.69 9.22 0.117706 0.749294 0.218192 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 115.71 176.76 154.50 5.80 0.239933 -0.418189 0.521200 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.60 180.95 83.50 3.16 0.236615 -0.421441 0.509875 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.31 210.64 5002.51 40.44 0.004995 0.244574 0.224465 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 284.80 252.15 74993 155 0.017556 -0.043627 0.171996 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.56 175.17 6036.23 36.77 0.035903 0.451787 0.269265 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.24 177.65 3807.20 37.61 0.034303 0.451541 0.261307 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.26 195.21 175.22 6.35 0.017512 0.384392 0.228175 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.86 219.74 372.25 11.79 0.023461 0.501666 0.102971 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.57 253.32 59837 158 -0.009252 0.294196 0.058115 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 572.68 224.88 562.61 13.32 0.127140 0.809886 -0.029886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.12 318.75 14108 73.68 -0.003964 0.245575 -0.158850 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 534.84 307.85 831.92 16.31 0.081901 0.648234 -0.237352 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.04 289.70 342.00 9.45 0.017844 0.466234 -0.124411 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 248.56 336.53 439.00 7.29 0.059597 -0.247468 -0.062140 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.69 338.04 683.75 10.78 0.059263 -0.245586 -0.068102 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 316.80 351.82 221.00 4.29 0.020396 -0.051533 -0.182843 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 30.56 477.33 112.00 3.90 0.431782 -0.806413 -0.221234 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 34.07 481.03 174.00 4.96 0.430076 -0.801961 -0.233609 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 28.72 475.74 109.59 4.28 0.432968 -0.808782 -0.215564 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 35.11 482.43 152.00 5.04 0.429820 -0.800676 -0.237995 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 306.61 420.63 8608.85 54.91 0.083073 -0.148297 -0.379628 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.14 503.57 2827.00 20.58 0.305077 -0.587134 -0.425536 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.00 505.16 2575.75 24.26 0.304814 -0.583532 -0.431440 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 108.41 514.51 154.00 4.81 0.369488 -0.684131 -0.394502 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.28 554.23 69.00 3.81 0.327313 -0.514126 -0.581437 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 79.59 82.64 970.86 4.29 0.373766 0.348653 0.750544 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 75.92 86.35 3381.47 26.61 0.386197 0.350578 0.743633 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.12 3.42 236.71 6.93 0.419693 0.496337 0.891933 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 427.97 64.41 346.80 8.16 -0.565696 0.148485 0.542623 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 433.59 68.36 148.00 5.21 -0.578012 0.145545 0.527133 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.20 62.53 96.80 2.55 -0.562172 0.150203 0.548910 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 539.68 42.67 66.00 3.00 -0.834374 0.225360 0.457651 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.23 89.97 362.50 3.00 0.398462 0.352702 0.736861 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.90 138.18 104.00 4.03 0.234241 0.191923 0.592482 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 399.22 156.95 891.67 14.69 -0.417073 0.045885 0.340617 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.13 159.70 662.80 14.73 -0.423208 0.044170 0.329627 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 499.21 112.79 226.00 6.13 -0.716924 0.131832 0.343803 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.11 115.39 180.50 5.74 -0.720002 0.130762 0.335092 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 504.53 119.82 102.00 4.06 -0.725645 0.129212 0.320043 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 41.07 240.89 475.50 11.45 0.642754 0.332279 0.386597 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 141.81 205.20 8116.25 55.90 0.392519 0.190392 0.431067 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.69 207.06 5808.51 44.06 0.301134 0.140073 0.401980 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 219.00 200.31 42964 131 0.181116 0.095582 0.391423 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.49 207.52 1237.00 18.89 0.202927 0.096938 0.373852 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 184.85 202.11 183.90 5.69 0.278537 0.134514 0.411848 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.09 207.65 9278.00 57.65 0.195629 0.094007 0.371401 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 337.56 237.81 17736 83.62 -0.141904 -0.003242 0.163422 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 338.90 240.29 5216.80 50.72 -0.143413 -0.004356 0.154130 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.00 199.81 1278.63 17.69 -0.548473 0.039317 0.151886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.69 203.45 844.07 17.19 -0.549969 0.038360 0.139356 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 601.71 216.42 2002.50 20.31 -0.874518 0.160550 -0.030676 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 603.03 225.49 139.91 5.13 -0.870641 0.159312 -0.055874 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.22 300.22 178.75 4.92 0.650354 0.289440 0.209431 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 357.97 285.30 137.10 4.67 -0.154276 -0.013141 -0.011060 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.94 282.32 13339 74.95 -0.260311 -0.011973 -0.034176 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.91 333.34 19141 87.20 -0.135887 -0.001305 -0.176995 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 445.46 307.79 485.88 13.35 -0.403704 0.011629 -0.167692 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 547.11 283.19 2739.09 29.01 -0.702375 0.091854 -0.174749 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 87.08 338.09 1199.00 16.03 0.647984 0.271498 0.088937 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.90 369.31 3961.50 37.16 0.462893 0.153820 -0.092052 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 134.66 344.78 2390.83 25.25 0.554135 0.203611 0.027216 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.73 363.02 5548.73 54.38 0.357534 0.104932 -0.113144 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 272.67 410.24 14556 78.72 0.241443 0.093490 -0.313625 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.30 370.63 208.00 6.17 0.351221 0.105020 -0.141354 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 276.06 413.05 227.00 3.13 0.233667 0.093801 -0.325454 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.80 342.02 474.09 9.15 -0.113103 0.003062 -0.200467 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.28 342.66 321.80 7.10 -0.107518 0.003488 -0.201012 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 85.06 485.08 637.00 7.31 0.721095 0.369706 -0.299352 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 82.02 482.32 457.00 5.39 0.725812 0.371074 -0.289367 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 242.07 421.61 14522 69.77 0.337709 0.129744 -0.312486 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 254.93 475.32 406.37 6.72 0.335652 0.178955 -0.470880 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 418.54 436.65 82.00 3.33 -0.179512 0.087524 -0.523923 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 421.88 435.56 57.85 2.36 -0.190698 0.087237 -0.523458 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 567.10 553.26 145.25 3.96 -0.452247 0.291852 -0.837410 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 565.03 557.28 146.00 4.80 -0.443195 0.294968 -0.844187 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.30 3.20 200.51 6.46 -0.496287 0.419106 0.892288 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 117.08 21.99 1616.35 13.23 -0.356304 0.214954 0.857475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 120.05 18.73 2216.58 14.45 -0.356242 0.204302 0.862434 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 126.09 14.66 1377.29 11.10 -0.353895 0.185755 0.868018 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.37 8.92 601.00 10.70 -0.352126 0.162276 0.875893 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.81 12.08 1185.00 10.48 -0.354633 0.178712 0.871968 0.000 0.000 0.000 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