FILEID collect Tue Oct 17 1 4.00 03/02/09 18:05:42 2009src0216r SITEID Southampton TITLE /diska/2009src0216r CHEM C14H21ClN3PPdS CELL 6.2066 17.1960 15.1712 90.0000 90.4417 90.0000 1619.154 CELLSD 0.0003 0.0008 0.0006 0.0000 0.0025 0.0000 0.126 ORT1 1.1579833e-01 1.8015006e-03 4.6321036e-02 ORT2 2.9985336e-03 -5.8182980e-02 1.6790559e-03 ORT3 1.1239902e-01 -3.0381139e-04 -4.6888462e-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 Plate DNSMET ? CCOLOR Colourless CSIZE 0.09 x 0.07 x 0.01 ADPAR 305.2109 285.4906 3.2000 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 0.000 156.41 18.00 140.25 4.82 0.275728 -0.086653 0.806515 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 351.83 65.45 868.00 17.96 0.116511 0.345617 0.572780 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 332.62 73.94 630.25 15.21 0.110893 0.289665 0.571972 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 524.39 23.65 345.75 9.96 0.194638 0.756485 0.480500 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.02 87.01 637.00 14.30 0.238779 -0.227984 0.682825 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 183.05 141.05 140.50 4.60 0.141932 -0.169908 0.528519 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 274.47 95.86 2245.57 26.78 0.110335 0.117240 0.572530 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 293.84 88.68 394.00 10.36 0.108241 0.175290 0.573024 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.19 139.13 282.50 10.14 0.046307 0.429709 0.334544 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 489.19 111.16 186.00 5.13 0.098386 0.645783 0.320045 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 545.21 106.26 501.50 11.58 0.134872 0.764748 0.273404 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 100.76 179.03 172.57 4.99 0.215599 -0.406614 0.477806 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.73 232.26 5277.00 34.28 0.024950 -0.058677 0.205613 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 187.53 200.58 859.00 15.19 0.103316 -0.230288 0.364971 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.03 245.92 444.00 9.96 0.051777 -0.178430 0.198186 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 242.24 247.17 376.00 7.31 0.038664 -0.138111 0.180593 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 278.83 227.63 1387.50 19.52 0.017411 -0.013595 0.206525 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 316.77 214.17 709.00 13.90 0.004757 0.109553 0.210929 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.46 182.67 1767.00 28.42 0.017358 0.406888 0.207813 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.87 196.19 322.00 7.44 0.004590 0.292364 0.206756 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 74.72 266.16 87.00 2.87 0.233874 -0.557582 0.256557 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.33 285.15 196.25 5.37 0.127479 -0.401104 0.140149 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 168.64 299.03 172.50 4.84 0.115387 -0.385207 0.087553 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.41 268.63 4640.85 33.90 0.082508 -0.289628 0.157514 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 236.51 322.53 2406.35 27.65 0.054131 -0.232059 -0.048934 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.56 331.62 1890.00 25.38 0.012415 0.294334 -0.253057 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 377.75 262.74 934.00 13.47 -0.013453 0.233861 0.000670 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 463.85 321.18 684.80 14.05 0.025365 0.409816 -0.252819 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 512.91 325.02 176.00 5.10 0.058141 0.527260 -0.298037 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 474.22 290.02 107.00 3.07 0.022621 0.467588 -0.168910 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 144.16 401.90 486.00 12.23 0.199079 -0.521725 -0.191842 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.89 355.54 509.60 11.88 0.122970 -0.400138 -0.096768 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 259.84 336.86 156.50 3.54 0.042988 -0.181135 -0.116541 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 270.05 352.01 419.50 7.20 0.045051 -0.166452 -0.173348 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 405.28 337.02 1813.00 23.33 0.009594 0.235387 -0.253353 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 78.05 464.68 313.50 10.02 0.329959 -0.678063 -0.287930 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.37 428.38 805.67 15.50 0.140871 -0.339208 -0.351607 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.12 420.80 170.71 5.52 0.112677 -0.262105 -0.359213 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.85 471.53 668.40 15.44 0.130208 0.051848 -0.603005 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.58 428.43 156.00 5.06 0.081089 0.021968 -0.477017 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.62 479.32 163.00 5.88 0.151970 0.226600 -0.662161 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 612.37 470.09 218.00 6.19 0.230697 0.587860 -0.690008 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.62 507.39 126.00 3.97 0.375425 -0.695698 -0.382517 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 316.57 516.33 590.00 13.57 0.198030 -0.159367 -0.651303 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 23.82 50.61 85.00 3.22 0.392938 0.384117 0.783001 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.64 74.29 516.75 8.78 0.015468 0.172134 0.666042 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 570.12 12.66 117.00 4.68 -0.842279 0.227586 0.453301 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 9.86 136.76 226.50 5.78 0.525831 0.352732 0.611715 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 71.79 150.04 129.72 4.97 0.429838 0.266295 0.562600 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 131.91 85.24 423.00 10.39 0.221599 0.238205 0.685795 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 435.26 154.89 367.00 10.24 -0.488802 0.041806 0.262361 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.41 133.01 236.00 8.00 -0.372708 0.048523 0.375650 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 517.84 129.04 212.50 7.00 -0.697431 0.100915 0.244931 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 71.40 212.40 552.00 11.84 0.505831 0.243826 0.405295 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 92.19 172.42 800.64 16.43 0.416413 0.229491 0.498886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.96 181.01 1068.88 18.29 0.248308 0.130162 0.431271 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.73 199.86 642.50 12.69 0.293463 0.132114 0.385518 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.97 205.57 3477.50 26.90 0.135428 0.064008 0.320026 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.96 242.84 455.50 11.07 0.226065 0.070206 0.224268 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.84 234.61 1000.00 16.09 -0.301980 -0.008091 0.073852 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.69 175.95 534.75 11.17 -0.602268 0.053890 0.149520 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.28 317.50 727.00 12.56 0.415405 0.127087 0.036425 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 115.49 276.41 772.00 14.95 0.484819 0.178711 0.198674 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 352.36 306.92 10253 53.82 -0.115009 -0.006926 -0.113346 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.69 271.04 1831.50 21.65 -0.207984 -0.013751 -0.019379 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.57 255.73 2472.00 33.08 -0.416585 0.003766 -0.038061 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 420.86 292.73 864.00 12.82 -0.324040 -0.001968 -0.132206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 474.40 316.26 252.71 6.45 -0.441824 0.029523 -0.246284 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 192.09 376.81 1479.96 23.33 0.393624 0.127486 -0.168990 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.06 337.49 761.84 11.98 0.297969 0.078375 -0.075937 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.79 405.72 948.00 16.71 -0.048263 0.057709 -0.417358 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.50 345.53 633.68 10.29 -0.119487 0.010012 -0.246381 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.28 343.43 238.00 4.77 -0.097933 0.009013 -0.232628 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.78 329.34 224.00 4.45 -0.139507 0.001307 -0.198171 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 523.93 361.54 268.00 8.09 -0.515711 0.083730 -0.404941 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 618.97 352.73 198.30 6.48 -0.721857 0.158497 -0.424815 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.93 444.67 350.00 8.74 0.536793 0.233626 -0.310174 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 115.02 496.53 205.50 6.02 0.617474 0.319438 -0.403544 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.98 489.50 868.40 16.63 0.297345 0.190312 -0.536828 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 205.94 464.32 393.83 10.95 0.411128 0.197221 -0.423332 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 231.84 419.21 227.00 4.97 0.322019 0.128089 -0.331069 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 228.20 428.84 143.50 4.94 0.337380 0.140683 -0.353716 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 279.75 432.56 162.00 5.36 0.204195 0.110276 -0.415635 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 406.06 454.62 603.50 14.21 -0.123116 0.111961 -0.576948 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 463.18 488.40 405.50 10.75 -0.239446 0.165363 -0.686010 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 343.06 497.01 162.60 6.51 0.078407 0.165891 -0.630531 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.48 554.93 251.60 8.32 0.067997 0.240454 -0.762005 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 112.75 60.15 182.00 5.76 -0.279146 0.232169 0.744469 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 254.89 20.29 153.60 5.91 -0.202179 -0.141930 0.747215 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.69 95.22 867.92 16.72 -0.197279 0.161019 0.649011 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.39 92.55 337.00 7.75 -0.129771 -0.050053 0.601650 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 324.71 164.86 336.00 7.68 -0.029759 -0.183452 0.347591 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 150.08 215.81 909.00 15.88 -0.140467 0.340208 0.348623 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.85 180.37 96.50 2.93 -0.128414 0.242876 0.431728 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 351.81 188.89 1648.50 22.85 -0.009263 -0.235160 0.251569 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.44 182.53 1928.00 18.71 -0.012013 -0.293212 0.251283 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.46 169.39 453.32 11.03 -0.024301 -0.405228 0.250865 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.21 229.79 210.50 4.66 -0.012292 -0.466030 0.030842 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 6.96 270.31 187.00 5.61 -0.330087 0.679047 0.285396 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.83 298.32 584.00 11.73 -0.123269 0.400946 0.095698 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 101.73 283.01 445.00 10.92 -0.197922 0.520335 0.189829 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 226.15 294.90 1974.40 23.87 -0.054385 0.233039 0.047239 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 377.26 264.07 669.00 10.30 0.013519 -0.231093 -0.002989 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.99 332.12 314.80 5.55 -0.003088 -0.165968 -0.215853 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.50 308.10 1291.73 19.57 -0.017537 -0.406593 -0.209290 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.82 253.92 386.00 11.84 -0.018285 -0.491117 -0.057971 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.91 299.38 400.63 10.34 -0.012863 -0.403389 -0.179586 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 612.90 295.56 322.50 7.84 -0.135285 -0.764223 -0.276378 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 565.06 322.19 200.97 6.00 -0.098753 -0.645978 -0.321254 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.66 361.36 4748.60 33.15 -0.082992 0.290410 -0.159119 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 269.50 360.70 578.50 11.04 -0.051177 0.175735 -0.199217 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 307.31 351.15 4749.70 28.50 -0.025401 0.059693 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