FILEID collect Tue Oct 17 1 4.00 09/19/08 16:18:28 2008src0988 SITEID Southampton TITLE /diska/2008src0988 CHEM C23H26N2O2 CELL 5.4658 12.1791 15.8842 106.3123 99.1819 102.5092 962.931 CELLSD 0.0002 0.0004 0.0005 0.0019 0.0020 0.0018 0.059 ORT1 -9.9613085e-02 -8.4023279e-02 -1.1638837e-02 ORT2 1.0433840e-01 -2.8538945e-02 -4.3462119e-02 ORT3 1.2805215e-01 -5.0401464e-03 5.0348652e-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 Rod DNSMET ? CCOLOR Colourless CSIZE 0.43 x 0.11 x 0.08 ADPAR 313.9025 295.7555 3.0000 512 ADCOR -0.3531 -1.2643 0.0000 0.0510 -0.6222 -0.2245 BRAVAIS Triclinic P REF1K 0 0 0 0.000 0.000 0.000 0.000 1.23 2.40 181.55 6.06 0.496390 -0.418237 0.892991 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 414.06 6.99 442.00 12.44 0.214892 0.561169 0.677271 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 108.10 133.93 662.00 15.93 0.274891 -0.379951 0.629805 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.62 142.01 431.86 13.47 0.138900 -0.118050 0.554511 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.10 238.37 581.00 16.27 0.217812 -0.491607 0.352712 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 414.24 226.12 1703.75 27.95 0.005397 0.396353 0.117999 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 434.76 240.64 1105.97 22.30 0.008890 0.443266 0.051611 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.00 210.85 980.76 20.98 0.006487 0.340650 0.190001 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 582.03 234.90 296.00 10.75 0.134403 0.821932 -0.065616 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 581.47 237.07 394.61 12.61 0.133282 0.819063 -0.071124 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 91.67 274.24 259.34 9.21 0.252154 -0.582151 0.266606 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.88 316.72 14165 84.16 0.055114 -0.238240 0.003998 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 357.77 261.30 253.36 8.75 -0.012192 0.180906 0.066060 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.59 254.36 804.00 18.25 0.015955 0.484565 -0.009646 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.22 276.04 513.42 13.93 0.040557 0.568061 -0.110430 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.41 265.73 260.00 10.19 0.026828 0.526681 -0.062406 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 306.10 356.54 17220 94.14 0.028516 -0.089980 -0.187316 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.26 473.38 1010.10 20.29 0.168446 -0.303173 -0.479192 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 290.16 488.51 318.50 8.18 0.172516 -0.245542 -0.542094 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 292.10 486.94 372.00 13.15 0.169412 -0.239098 -0.540313 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.34 567.73 73.79 3.62 0.397223 -0.637693 -0.539691 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 313.84 502.29 619.00 12.77 0.179200 -0.187249 -0.598575 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 311.94 504.44 592.75 14.83 0.182880 -0.193976 -0.601666 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.63 2.19 260.51 7.32 0.417288 0.496095 0.893348 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.24 21.34 117.20 6.09 0.441365 0.484144 0.863903 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.29 76.59 1026.39 20.83 0.240230 0.284310 0.747864 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.06 79.58 445.25 11.90 0.184055 0.253581 0.732219 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 137.29 72.92 786.91 17.79 0.233152 0.286458 0.755115 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 159.48 82.93 333.16 10.76 0.192224 0.252192 0.725733 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.45 74.26 117.60 5.71 0.171389 0.256045 0.742458 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 351.32 3.05 71.00 2.88 -0.401950 0.220779 0.750494 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 216.10 145.97 1367.70 25.67 0.121648 0.135146 0.543848 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.14 143.78 297.00 7.24 0.115967 0.135893 0.548851 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 310.30 144.79 184.53 7.75 -0.159414 0.066696 0.467799 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.60 156.07 275.22 10.67 -0.539638 0.060760 0.294693 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.05 148.09 128.00 5.78 -0.323236 0.050803 0.402248 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.19 242.38 543.50 15.23 0.373514 0.143871 0.306187 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.10 226.78 427.00 12.09 -0.286868 -0.002549 0.153398 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.89 226.64 329.72 10.79 -0.504055 0.022356 0.078151 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.40 298.31 7659.17 64.57 -0.157502 -0.012008 -0.059656 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.74 315.18 5861.59 56.60 -0.216837 -0.006859 -0.138284 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 590.60 317.73 111.00 4.72 -0.766309 0.141867 -0.299052 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.78 334.97 223.53 8.91 0.503900 0.173651 0.038589 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 301.05 404.84 4359.34 48.48 0.151324 0.070251 -0.329047 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.70 407.82 2605.86 24.69 -0.024949 0.053815 -0.395153 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 279.38 413.84 608.50 16.64 0.224168 0.092376 -0.332117 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 295.93 400.60 75.00 3.72 0.163228 0.069109 -0.311164 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.36 428.43 1055.00 22.51 0.406267 0.159307 -0.305764 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.05 422.00 629.16 19.20 0.312476 0.122341 -0.324377 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.04 456.86 306.75 11.32 0.391938 0.178232 -0.396090 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.67 432.02 167.86 7.03 0.498890 0.201578 -0.275203 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 281.89 438.03 79.00 4.54 0.235393 0.116280 -0.402894 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 285.01 424.85 76.00 3.87 0.216202 0.099951 -0.369575 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.79 438.02 433.20 10.98 -0.118678 0.085554 -0.513371 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.83 483.21 336.00 9.77 -0.273738 0.157993 -0.669239 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 99.08 525.76 342.00 11.03 0.702066 0.391082 -0.409210 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 142.66 55.60 185.52 6.56 -0.296524 0.198376 0.788086 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.64 69.77 91.00 4.41 -0.150401 -0.626094 0.500980 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.48 136.81 1314.96 23.75 -0.182509 0.209957 0.590484 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.80 155.32 511.37 13.93 -0.170593 0.238071 0.544063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.40 114.91 128.75 5.64 -0.194290 0.166437 0.640763 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 6.19 181.75 95.91 4.55 -0.397071 0.634502 0.544575 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.54 169.52 1395.31 26.34 -0.161338 0.256870 0.506534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 475.39 224.13 451.50 11.98 -0.039301 -0.574902 0.060941 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 466.01 244.88 203.75 7.01 -0.026076 -0.529399 0.007436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 571.25 204.81 481.94 14.32 -0.132863 -0.821766 0.025638 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 269.43 253.78 31099 126 -0.028410 0.093504 0.181276 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.22 329.61 13746 79.40 -0.054872 0.235394 -0.042691 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 437.43 292.17 1543.50 25.63 -0.005052 -0.397042 -0.112388 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 446.40 278.73 1076.30 21.39 -0.009291 -0.438263 -0.078626 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.98 302.87 670.80 16.69 -0.003415 -0.365759 -0.140103 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.31 307.85 324.24 9.99 0.010166 -0.169142 -0.097477 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 455.96 262.81 1050.20 21.80 -0.016092 -0.482846 -0.038067 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 232.65 384.43 110.00 5.61 -0.105525 0.336041 -0.194098 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 145.43 439.30 192.00 6.31 -0.253227 0.588225 -0.252767 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.06 475.18 370.00 11.38 -0.210200 0.432183 -0.429571 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 323.76 477.75 424.81 13.24 -0.143049 0.141861 -0.549569 0.000 0.000 0.000 0.000 REF1K 0 0 0 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247.27 5813.92 50.50 0.238014 0.009850 0.097465 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 404.36 202.90 233.50 7.71 0.389537 -0.013812 0.199768 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.90 263.97 7883.45 60.66 0.155707 0.011747 0.064650 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.03 320.95 240.00 8.51 0.274591 0.000599 -0.175920 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.05 322.13 206.00 7.38 0.276496 -0.000106 -0.180585 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.61 253.45 148.00 5.96 0.511337 -0.021877 -0.015547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 505.87 322.88 85.20 3.12 0.558312 -0.058925 -0.262014 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 159.75 355.61 240.50 10.85 -0.504141 -0.173559 -0.030112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.57 416.37 1894.00 29.44 0.167916 -0.064350 -0.461439 0.000 0.000 0.000 0.000 REF1K 0 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