FILEID collect Tue Oct 17 1 4.00 02/11/09 12:22:50 2009src0113 SITEID Southampton TITLE /diska/2009src0113 CHEM C16H17FN4O CELL 15.8650 5.6205 16.4742 90.0000 106.7786 90.0000 1406.453 CELLSD 0.0012 0.0004 0.0012 0.0000 0.0041 0.0000 0.181 ORT1 6.5572914e-02 -7.8024824e-03 2.3328569e-02 ORT2 6.3168495e-03 4.2912593e-02 -5.7042529e-02 ORT3 1.3911726e-03 1.7291789e-01 1.5208745e-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 Lath DNSMET ? CCOLOR Colourless CSIZE 0.43 x 0.05 x 0.01 ADPAR 305.2109 285.4906 3.0000 512 ADCOR -0.5233 0.2677 0.0000 0.2699 -0.4823 0.1592 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 3.71 33.90 121.66 4.55 0.417552 -0.406364 0.814498 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 52.74 46.47 289.00 8.44 0.354713 -0.335126 0.786009 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 74.48 27.03 279.00 6.45 0.346430 -0.269174 0.816357 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 79.61 81.61 138.96 4.75 0.298883 -0.327566 0.711860 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 348.21 29.69 276.00 7.56 0.157343 0.363341 0.651992 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.17 81.64 115.00 3.61 0.097498 0.379644 0.517621 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.05 69.80 142.79 5.46 0.135157 0.669219 0.418003 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 43.94 167.79 265.00 7.16 0.294996 -0.504547 0.530155 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.64 109.71 146.00 3.95 0.069376 0.361210 0.447940 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.34 102.27 253.50 6.85 0.076505 0.374219 0.463728 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 549.78 132.15 156.00 5.79 0.120100 0.760717 0.204734 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 32.59 175.85 421.00 9.95 0.307310 -0.534588 0.514662 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 76.78 240.54 250.03 6.38 0.231776 -0.526795 0.326338 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 280.51 232.98 85082 206 0.015000 -0.014722 0.188508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.85 226.88 42580 135 -0.007789 0.219573 0.129370 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 401.11 222.52 2052.43 23.20 -0.003058 0.339465 0.101449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.68 221.87 206.00 5.72 0.043862 0.596474 0.007408 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 555.15 176.17 164.50 5.56 0.100014 0.745487 0.085434 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 82.63 300.91 3616.43 30.23 0.227251 -0.575316 0.152738 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 168.84 274.12 126.00 3.04 0.111374 -0.359659 0.162833 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.18 305.19 227.80 4.74 0.107116 -0.370191 0.061116 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.18 335.37 72095 165 0.004333 0.134543 -0.216987 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.14 273.09 756.00 14.15 0.018883 0.476296 -0.116149 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 86.44 361.27 333.00 8.68 0.244653 -0.615128 -0.022007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.62 332.51 92.25 2.07 0.121132 -0.403764 -0.018566 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 252.45 401.17 1016.11 17.95 0.095450 -0.255294 -0.301390 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 259.06 337.01 433.00 6.14 0.043605 -0.183428 -0.116217 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 289.54 341.98 2670.40 25.73 0.027867 -0.101985 -0.161831 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.30 390.04 399.00 9.57 0.079547 0.400570 -0.461559 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 52.48 430.95 285.00 6.66 0.333677 -0.711276 -0.177580 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.14 467.77 440.00 9.48 0.182001 -0.353839 -0.457192 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.08 471.31 508.90 12.64 0.204187 -0.411506 -0.441999 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 275.89 461.30 600.00 14.30 0.145146 -0.233240 -0.486646 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.81 455.11 213.50 5.57 0.111240 0.000315 -0.545604 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.15 456.27 791.00 14.45 0.133220 0.295179 -0.618761 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.34 461.27 90.00 3.01 0.183988 0.483445 -0.660279 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 94.44 534.52 277.00 8.95 0.379754 -0.660552 -0.465465 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.12 553.63 431.00 9.48 0.322951 -0.491637 -0.599699 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.07 537.19 179.30 6.32 0.252263 -0.319803 -0.640814 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 344.59 530.02 679.00 14.71 0.209358 -0.095595 -0.701846 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.03 500.64 205.00 7.37 0.175936 0.195580 -0.705847 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.37 531.74 773.94 15.93 0.218958 0.210350 -0.775199 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 508.89 564.34 200.50 6.55 0.272039 0.277268 -0.846499 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 618.18 560.51 243.75 8.04 0.318702 0.504864 -0.854911 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.30 541.51 83.00 2.87 0.266109 0.401352 -0.817328 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 273.92 21.70 122.00 4.27 -0.187132 0.190742 0.730709 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 512.33 37.25 325.50 8.99 -0.728473 0.176069 0.465361 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.28 147.43 970.57 12.13 0.230796 0.160273 0.525783 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.53 157.01 205.79 5.33 0.307513 0.185943 0.517193 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 401.13 141.63 219.50 6.09 -0.411966 0.043272 0.334159 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 512.00 149.07 232.50 7.12 -0.672941 0.083879 0.198907 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.47 94.58 733.00 13.00 -0.780160 0.147071 0.295929 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 578.08 158.88 189.50 5.89 -0.800077 0.126398 0.109647 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 393.83 204.16 1979.00 24.66 -0.337023 0.002638 0.163866 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 373.15 237.98 210.00 3.66 -0.246055 -0.010691 0.082004 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 535.73 168.02 397.00 9.37 -0.711204 0.089230 0.125279 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 574.83 199.72 104.52 3.31 -0.768371 0.107123 0.005361 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 49.03 311.19 342.43 8.66 0.646008 0.276756 0.148503 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.06 261.37 306.50 6.94 0.365091 0.120237 0.207541 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 204.48 258.32 6330.52 39.41 0.252316 0.072135 0.180199 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 349.84 332.25 4227.80 38.47 -0.081844 0.003726 -0.189712 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.34 326.77 10884 54.27 -0.146628 0.000123 -0.191695 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.05 320.99 1655.50 19.03 -0.211735 -0.000621 -0.192492 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.44 301.99 254.00 6.46 -0.496153 0.035310 -0.216564 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 47.76 379.73 333.10 8.40 0.695662 0.306566 -0.038595 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 144.33 340.85 4220.50 29.42 0.479424 0.159693 -0.015921 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 144.52 405.81 1927.00 20.11 0.523124 0.201788 -0.203105 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.46 397.85 1039.00 18.73 0.466797 0.169700 -0.204385 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 208.07 378.97 777.00 14.04 0.355120 0.113389 -0.191607 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 308.23 344.13 26090 91.66 0.050367 0.020718 -0.186732 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.18 375.42 2258.27 28.52 -0.318171 0.049119 -0.398569 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.03 334.10 285.00 5.25 -0.115241 0.003759 -0.206615 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 121.37 418.54 377.00 7.47 0.578691 0.239215 -0.214139 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.50 430.35 4812.17 35.99 0.272754 0.123687 -0.383676 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 190.68 458.60 722.00 14.67 0.444633 0.204318 -0.392721 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.48 450.86 855.99 15.69 0.388887 0.176862 -0.395828 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.35 530.77 355.02 4.87 0.704945 0.402537 -0.429140 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.35 553.11 136.00 4.70 0.465358 0.313037 -0.611431 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 261.48 507.42 257.03 7.14 0.294471 0.210438 -0.582262 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 242.88 497.97 161.50 5.42 0.336288 0.209698 -0.542575 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 414.11 555.47 1293.52 16.00 -0.061943 0.239837 -0.794563 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 438.27 550.93 566.00 12.36 -0.124262 0.236733 -0.798228 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.81 559.67 355.07 9.18 -0.004199 0.244765 -0.789739 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 404.04 500.56 101.33 3.32 -0.078659 0.167478 -0.680772 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 509.95 522.11 138.00 5.16 -0.318752 0.222737 -0.771523 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.02 544.10 152.90 5.19 -0.357785 0.259799 -0.818310 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 51.94 57.67 172.50 6.06 -0.347511 0.350792 0.765421 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 70.17 59.11 196.50 6.15 -0.326068 0.317728 0.758770 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.62 66.51 475.00 9.47 -0.209937 0.093874 0.703534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.47 76.77 191.00 6.27 -0.197764 0.099142 0.680374 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.91 55.37 875.15 12.94 -0.132402 -0.293075 0.617420 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 292.56 79.65 102.13 3.63 -0.118169 -0.180630 0.594960 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 558.33 58.39 380.00 9.39 -0.181089 -0.808707 0.370281 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 566.58 40.95 248.00 9.06 -0.200772 -0.828916 0.399144 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 32.51 140.25 426.00 9.93 -0.321795 0.491135 0.598207 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 88.51 86.73 120.69 4.35 -0.284985 0.316074 0.698622 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.43 160.85 550.00 12.00 -0.145178 0.232428 0.487443 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.13 157.73 310.25 9.15 -0.186005 0.309315 0.515570 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.41 100.21 504.00 11.16 -0.078605 -0.399142 0.459496 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.35 181.40 274.50 6.70 -0.181020 0.351527 0.457371 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 181.55 249.46 582.50 9.68 -0.097200 0.301597 0.226502 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.67 222.36 921.00 14.23 -0.094549 0.252857 0.301157 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 324.09 209.79 70086 182 -0.004305 -0.135144 0.216983 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 445.46 202.86 815.00 15.62 -0.018636 -0.475203 0.115839 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.44 245.83 202.00 3.18 0.012094 -0.241735 0.056446 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 8.63 311.13 421.00 11.09 -0.333887 0.711791 0.176191 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 257.57 251.20 2032.83 19.46 -0.026469 0.099794 0.153872 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.17 301.61 45669 142 0.007781 -0.220670 -0.129270 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 423.13 281.78 1396.00 19.80 0.002920 -0.341330 -0.100720 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.10 259.90 338.00 7.82 -0.012581 -0.460813 -0.067264 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 82.08 347.04 402.34 9.45 -0.243566 0.613592 0.021925 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 117.74 397.24 3838.71 32.08 -0.227038 0.575095 -0.152232 0.000 0.000 0.000 0.000 REF1K 0 0 0 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110.19 196.00 5.61 0.025510 0.128789 0.575957 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.17 160.94 139.00 3.71 -0.315459 0.026338 0.312029 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 58.05 226.13 158.58 5.51 0.546774 0.259285 0.375851 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.35 201.65 260.00 5.98 0.284334 0.125926 0.377374 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 397.24 207.12 1444.50 17.74 -0.343597 0.002086 0.151526 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 606.88 184.09 247.40 8.45 -0.837083 0.140512 0.019624 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 85.93 299.29 228.33 7.10 0.567522 0.222023 0.155036 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 18.91 269.88 432.98 10.04 0.659871 0.312679 0.280209 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 50.78 320.88 131.50 3.84 0.650920 0.276629 0.120528 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 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