FILEID collect Tue Oct 17 1 4.00 06/27/07 16:18:05 2007src0769 SITEID Southampton TITLE /home/diska/2007src0769 CHEM C17 H35 N2 O3 CELL 8.8971 9.5970 9.8882 64.9182 81.5458 68.4354 711.129 CELLSD 0.0004 0.0004 0.0003 0.0023 0.0022 0.0022 0.052 ORT1 -8.8336938e-02 2.5133584e-02 -6.8106079e-02 ORT2 -7.8771992e-02 7.0744581e-02 4.8430503e-02 ORT3 2.7405754e-02 9.7258756e-02 -7.4385646e-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 Block DNSMET ? CCOLOR Colourless CSIZE 0.22 x 0.12 x 0.06 ADPAR 304.7102 285.5928 3.1000 512 ADCOR -0.5728 0.2568 0.0000 -0.0090 -0.4447 -0.0581 BRAVAIS Triclinic P REF1K 0 0 0 0.000 0.000 0.000 0.000 149.52 61.53 570.79 6.17 0.240606 -0.151416 0.728159 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.22 58.65 775.50 8.11 0.239714 -0.139553 0.732310 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 288.77 78.82 2781.00 27.18 0.121065 0.173770 0.600826 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 466.35 17.18 531.50 11.67 0.181605 0.645348 0.557303 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.71 19.23 378.74 8.20 0.179804 0.647401 0.551701 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 86.25 162.70 2517.00 26.62 0.240504 -0.415027 0.526216 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.48 148.94 2637.87 24.68 0.193473 -0.302793 0.539433 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.03 151.82 287.00 8.10 0.064438 0.042236 0.436277 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 382.18 114.33 1224.76 20.44 0.065754 0.387463 0.425795 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.02 141.66 1801.00 17.90 0.059399 0.547728 0.278430 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 511.08 157.94 538.50 10.66 0.079250 0.668219 0.175918 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.99 237.61 176.00 4.29 0.104202 -0.300604 0.266332 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 276.45 198.61 921838 717 0.029891 0.013601 0.296033 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.71 252.44 43168 141 0.048052 -0.176699 0.175756 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.98 197.63 471.50 8.63 0.003985 0.265473 0.212378 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.45 211.56 857.81 11.28 0.084785 0.714095 -0.006974 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 32.73 293.17 453.00 9.35 0.294016 -0.656371 0.209293 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 21.64 296.95 189.00 6.22 0.310329 -0.677737 0.206128 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 107.60 299.53 4893.00 40.43 0.191341 -0.521850 0.137639 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.54 265.46 387.00 7.85 0.098969 -0.324825 0.180879 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 190.75 275.58 1494.80 20.40 0.085957 -0.304672 0.139535 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 356.95 308.18 289.10 4.78 -0.006855 0.128501 -0.121912 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.21 271.31 347.00 5.04 -0.013670 0.179234 -0.010431 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.26 256.84 145.94 2.83 -0.013095 0.177190 0.040777 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 404.54 255.98 7051.00 44.93 -0.008579 0.317912 -0.004609 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 443.11 295.51 438.20 8.59 0.007850 0.383045 -0.160437 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.70 291.73 199.00 3.17 -0.011367 0.170884 -0.078762 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.70 273.67 711.50 12.22 0.011583 0.440659 -0.106260 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 514.09 280.45 373.00 8.73 0.049159 0.575396 -0.172622 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.51 370.44 2046.00 27.80 0.162867 -0.476623 -0.112153 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.96 345.89 221.60 4.76 0.127314 -0.414740 -0.057886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.67 353.56 10412 55.33 0.017652 0.195622 -0.295788 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.41 366.85 490.00 9.90 0.045446 0.339295 -0.377926 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 540.82 418.42 1088.00 11.31 0.136604 0.495374 -0.557957 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 78.22 440.32 130.60 4.93 0.306597 -0.668039 -0.226165 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 125.95 444.52 4930.25 39.14 0.254536 -0.578525 -0.286507 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 157.72 494.01 507.50 11.25 0.271885 -0.528811 -0.442562 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 286.12 414.26 349.60 6.66 0.087183 -0.172208 -0.371251 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 293.89 425.37 249.50 6.72 0.094965 -0.159272 -0.409219 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 309.04 478.98 226.00 6.60 0.151294 -0.155518 -0.559610 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.37 424.24 2658.44 25.91 0.097739 0.308464 -0.537449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.03 476.89 690.60 7.20 0.160049 0.299628 -0.669529 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.41 476.27 291.60 6.66 0.154974 0.274264 -0.663558 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 567.61 469.97 1011.87 13.35 0.200187 0.498743 -0.681918 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 569.52 468.89 244.37 4.77 0.200461 0.503877 -0.680102 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 113.51 504.52 208.87 7.37 0.326653 -0.619810 -0.418769 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 270.90 501.25 3452.54 29.98 0.196159 -0.266732 -0.576082 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 278.54 555.08 1159.30 17.03 0.263193 -0.271346 -0.695363 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 522.03 520.72 351.50 8.55 0.226666 0.347598 -0.771963 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 143.14 60.33 960.50 10.37 -0.247883 0.164351 0.733324 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 140.58 63.58 544.50 10.57 -0.247497 0.174034 0.727869 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.70 38.26 630.90 12.64 -0.148099 -0.365999 0.633179 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.65 59.51 1529.80 18.52 -0.127329 -0.545137 0.505950 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.07 2.07 748.03 14.62 -0.189728 -0.562398 0.630693 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 489.05 6.29 340.40 9.25 -0.200341 -0.696392 0.554282 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 607.67 78.97 353.00 7.41 -0.200344 -0.890967 0.273591 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 554.42 45.55 500.32 12.23 -0.192267 -0.809514 0.402511 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 609.76 78.04 433.00 10.02 -0.202506 -0.894666 0.273600 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 71.51 163.12 71.81 2.48 -0.259341 0.445051 0.531357 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.15 116.08 3033.25 24.30 -0.185541 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50.62 207.66 632.00 12.70 -0.272011 0.537871 0.427945 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.79 238.72 436.50 6.84 -0.021084 0.055527 0.182812 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 325.04 178.86 8825.29 54.90 -0.020380 -0.172077 0.307464 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.18 222.84 878.00 14.99 -0.010246 -0.448634 0.060682 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.92 189.07 329.37 7.74 -0.011005 -0.361795 0.205015 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 551.60 218.30 716.81 9.00 -0.083955 -0.711350 -0.026525 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 589.55 206.04 255.00 7.99 -0.119801 -0.794658 -0.024348 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 57.70 294.60 4123.00 31.16 -0.259047 0.614360 0.188718 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.15 316.06 1567.70 20.62 -0.163674 0.483925 0.068716 0.000 0.000 0.000 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130.80 61.54 1291.00 12.37 -0.193233 -0.259077 0.735928 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.94 76.78 154.89 4.89 -0.141168 -0.214841 0.690782 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 137.31 55.04 148.50 3.90 -0.170965 -0.258369 0.746230 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 263.32 64.08 90.81 3.62 0.122615 -0.149572 0.654033 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 322.23 51.37 179.36 5.59 0.284535 -0.139134 0.632026 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.07 19.09 138.00 4.95 0.618256 -0.176237 0.566684 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 284.50 168.25 8270.91 46.61 0.069662 -0.043356 0.376261 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.36 133.15 2084.37 21.59 0.380255 -0.049095 0.373472 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.01 142.39 207.50 5.27 0.547181 -0.058852 0.276492 0.000 0.000 0.000 0.000 REF1K 0 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