FILEID collect Tue Oct 17 1 4.00 07/25/07 07:22:06 2007src0902r SITEID Southampton TITLE /diska/2007src0902r CHEM C18 H11 N2 Cl1 Fe1 CELL 7.3730 13.2476 30.3241 90.0000 93.1232 90.0000 2957.494 CELLSD 0.0005 0.0010 0.0023 0.0000 0.0039 0.0000 0.375 ORT1 1.1362317e-02 4.4318771e-02 2.6774426e-02 ORT2 -5.6669765e-02 5.7204212e-02 -1.7413456e-02 ORT3 -1.2291274e-01 -2.2277469e-02 8.5506289e-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 Plate DNSMET ? CCOLOR Orange CSIZE 0.27 x 0.14 x 0.01 ADPAR 313.8400 296.3697 4.6000 512 ADCOR -0.3608 -1.3321 0.0000 0.0408 -0.6109 -0.2174 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 3.26 3.09 995.41 35.66 0.494524 -0.414439 0.893177 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 238.09 163.96 2908.20 39.84 0.100075 -0.079620 0.480637 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.61 113.31 428.50 12.96 0.165308 -0.081638 0.627956 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 422.43 134.88 92.00 4.38 0.072157 0.503437 0.375874 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.15 240.62 613.00 16.82 0.159708 -0.398525 0.321236 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 205.81 246.15 464.60 12.71 0.093929 -0.272904 0.265674 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.57 203.15 152.00 6.56 0.113878 -0.232836 0.397631 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.03 180.18 213.24 6.76 0.027367 0.393134 0.276155 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.20 181.39 247.50 8.32 0.034274 0.469484 0.243686 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.86 325.98 286.34 10.78 0.194538 -0.534800 0.082866 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 150.83 283.92 183.00 7.11 0.164408 -0.459378 0.196255 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.13 324.73 83.01 5.02 0.167992 -0.490902 0.069992 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.62 290.55 1457.00 24.15 0.046576 -0.201271 0.087004 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.44 287.19 703.03 16.55 0.087330 -0.308987 0.134686 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.60 267.15 81.00 2.91 0.029129 -0.116813 0.143232 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.81 264.38 1041.25 21.55 -0.008920 0.315476 0.013362 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.45 309.34 271.76 9.85 0.012868 0.409017 -0.173157 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 508.70 317.47 145.00 6.36 0.059483 0.572447 -0.246281 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 562.97 323.35 75.00 3.90 0.113170 0.700370 -0.297793 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.74 373.55 4737.01 48.96 0.064456 -0.220825 -0.198552 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.26 371.79 153.00 6.75 0.106588 -0.354049 -0.142757 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.42 332.77 98.00 3.96 0.041008 -0.185653 -0.068991 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.62 344.41 625.20 13.62 0.005574 0.200564 -0.233472 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.87 393.06 671.76 15.56 0.053091 0.292289 -0.418499 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 519.63 406.78 246.00 8.37 0.114819 0.501157 -0.503540 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.10 355.83 39.00 2.20 0.048654 0.440513 -0.336412 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 551.40 414.08 218.50 8.48 0.147245 0.572924 -0.535414 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 248.23 416.81 151.50 6.39 0.119079 -0.316006 -0.304767 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 331.94 470.73 135.00 9.48 0.130488 -0.111771 -0.538403 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.82 437.29 389.31 12.99 0.091218 0.216719 -0.533365 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.25 478.95 299.00 9.98 0.132714 0.054569 -0.608874 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 504.86 506.43 383.00 13.15 0.202433 0.350038 -0.734023 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 535.48 516.59 264.00 12.01 0.231761 0.417212 -0.763391 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.12 46.61 213.59 6.62 -0.420428 0.163998 0.647585 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 340.86 154.33 646.00 16.46 -0.244063 0.048609 0.412219 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.70 139.97 99.00 4.69 -0.393211 0.059446 0.403515 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.86 219.47 160.50 6.31 0.371626 0.164395 0.382199 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.43 177.41 268.51 9.16 0.005094 0.064665 0.417069 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.71 198.56 149.80 7.22 0.201456 0.105721 0.403984 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.52 216.69 365.80 10.78 -0.481487 0.020424 0.121987 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 545.19 243.67 90.20 5.48 -0.734683 0.093959 -0.058747 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.36 329.60 357.50 13.77 0.550309 0.203761 0.077028 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.83 305.19 75.00 3.98 0.407952 0.127449 0.106068 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 231.92 283.03 786.50 16.53 0.239751 0.061734 0.126448 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 382.87 321.04 432.50 10.86 -0.195595 -0.005878 -0.150355 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 475.03 301.02 238.90 8.47 -0.498064 0.029209 -0.170976 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.58 380.34 146.00 8.30 0.576947 0.220903 -0.076562 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.48 364.43 1015.00 19.48 0.222287 0.060562 -0.166834 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.75 333.28 68.50 2.37 0.239619 0.056712 -0.052009 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 399.30 368.00 4527.83 48.31 -0.195509 0.021121 -0.312117 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 112.04 452.24 51.25 2.91 0.661646 0.306748 -0.247732 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.07 457.86 231.00 11.37 0.443553 0.197861 -0.374355 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.75 426.77 69.00 3.28 0.315977 0.126906 -0.335849 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 300.29 468.03 555.01 14.36 0.202601 0.140330 -0.500194 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 323.84 453.33 516.51 12.91 0.122184 0.111876 -0.485783 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 272.55 482.06 463.60 12.88 0.290189 0.174248 -0.506220 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 388.95 430.08 514.20 13.40 -0.097469 0.075164 -0.482465 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 427.03 489.92 326.51 10.03 -0.151883 0.151472 -0.660314 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.69 513.70 1063.23 21.60 0.066227 0.180783 -0.663666 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 304.65 546.88 268.00 10.36 0.237000 0.243459 -0.685007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 337.04 21.06 452.52 12.66 -0.201055 -0.351780 0.731419 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.47 67.98 103.00 5.02 -0.145600 -0.573512 0.531157 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 261.08 106.67 262.50 9.25 -0.133781 -0.055427 0.611280 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 220.39 147.22 121.44 6.51 -0.130366 0.110049 0.539105 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 354.99 146.94 750.16 18.60 -0.053052 -0.294635 0.417838 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 301.20 136.49 343.00 12.76 -0.079267 -0.141588 0.500457 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.50 160.76 209.40 6.95 -0.043773 -0.427289 0.326002 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.57 90.65 141.00 6.32 -0.114720 -0.503167 0.502073 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 497.82 132.87 163.00 6.67 -0.113484 -0.702774 0.295063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 347.10 212.81 621.50 13.36 -0.005478 -0.201442 0.232895 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 296.55 203.40 361.97 9.75 -0.029271 -0.051580 0.313708 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 411.92 209.31 295.00 10.40 -0.012637 -0.406887 0.173902 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.93 241.28 100.68 3.45 0.007971 -0.258885 0.113961 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.57 169.41 53.75 2.88 -0.058860 -0.573607 0.241082 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.88 318.17 174.48 7.06 -0.279532 0.648684 0.153647 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.96 260.85 5250.00 51.25 -0.064346 0.220478 0.198547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 335.64 277.06 532.49 12.47 0.009427 -0.092364 0.040081 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.64 271.94 997.65 19.82 0.008867 -0.316080 -0.013607 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.10 376.43 308.62 10.02 -0.194447 0.534614 -0.083190 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 168.67 365.51 129.00 6.79 -0.166996 0.489425 -0.067000 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.73 339.24 1428.00 25.90 -0.046291 0.200356 -0.086788 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 235.94 364.22 728.85 15.72 -0.087289 0.308979 -0.134321 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.85 399.39 401.50 10.78 -0.093701 0.272215 -0.265779 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.60 335.17 82.00 3.11 -0.102373 0.362430 -0.014237 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.54 341.15 206.50 7.60 -0.027671 -0.394583 -0.276628 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.16 433.39 395.80 11.44 -0.159995 0.398600 -0.322196 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.00 446.57 1447.38 25.43 -0.099793 0.079990 -0.479664 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 282.29 436.67 89.00 4.73 -0.113871 0.232495 -0.397978 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.60 501.12 289.62 8.62 -0.165266 0.080219 -0.628501 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.18 3.14 962.54 36.87 -0.414629 -0.494579 0.893102 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 284.10 78.37 371.00 10.02 0.152482 -0.150671 0.658847 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 56.75 91.49 122.00 6.50 -0.429986 -0.371786 0.736790 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.03 103.68 351.00 10.69 -0.236200 -0.242832 0.684463 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.17 98.64 1423.00 26.67 -0.067736 -0.181052 0.663558 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 224.56 166.01 574.12 14.53 -0.121450 -0.111564 0.485443 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 254.72 159.80 277.90 12.56 -0.025403 -0.088871 0.478569 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 291.54 146.49 224.08 8.18 0.101196 -0.074929 0.482584 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 79.24 168.80 84.00 3.72 -0.485411 -0.296143 0.556775 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.08 173.23 244.50 7.29 -0.290495 -0.173907 0.505106 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 131.72 228.70 213.83 9.34 -0.443735 -0.197259 0.372116 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 196.63 168.12 303.00 10.49 -0.202645 -0.140118 0.499632 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 337.68 190.12 4519.00 49.32 0.196354 -0.021069 0.311893 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 353.86 236.70 371.72 9.83 0.196652 0.005828 0.150825 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.70 201.52 135.30 5.79 0.496149 -0.028345 0.167397 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.06 188.74 81.25 4.11 0.553582 -0.044816 0.187371 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.23 280.39 57.19 2.38 -0.391686 -0.128950 0.185691 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 233.00 269.96 883.55 17.80 -0.221922 -0.060456 0.166912 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.76 309.53 186.73 7.56 0.303027 0.002738 -0.142324 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 464.70 288.51 254.00 8.54 0.481995 -0.020686 -0.123732 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.43 283.57 77.00 3.54 0.509181 -0.025867 -0.115325 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.27 376.47 384.58 12.54 -0.550376 -0.203754 -0.076269 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 118.90 332.71 60.00 2.94 -0.578032 -0.221717 0.078039 0.000 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