FILEID collect Tue Oct 17 1 4.00 02/22/07 08:35:48 2007src0258 SITEID Southampton TITLE /diska/2007src0258 CHEM C18H24N5O2P3S2 CELL 11.5009 11.5009 16.7834 90.0000 90.0000 90.0000 2219.952 CELLSD 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.030 ORT1 -1.2911968e-02 -8.5380342e-02 -7.0542609e-03 ORT2 -8.5940044e-02 1.3194940e-02 -1.1271678e-03 ORT3 3.1770424e-03 9.9294609e-03 -5.9159592e-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 0.6 x 0.05 x 0.02 ADPAR 313.9457 296.3519 3.0000 512 ADCOR -0.3493 -1.3300 0.0000 0.0651 -0.6200 -0.1868 BRAVAIS Tetragonal P REF1K 0 0 0 0.000 0.000 0.000 0.000 0.92 0.23 903.05 20.61 0.499078 -0.415425 0.897049 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 119.97 77.02 183.75 8.12 0.303961 -0.277936 0.753271 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.71 71.42 253.34 11.43 0.174325 0.087150 0.694367 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.81 31.71 228.25 7.97 0.258961 -0.006827 0.807276 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.36 29.57 117.25 3.24 0.261767 -0.005572 0.811520 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 356.58 84.13 402.95 12.31 0.119548 0.355837 0.576857 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 446.90 68.08 348.31 13.50 0.150337 0.612538 0.512917 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 110.37 130.20 129.00 4.68 0.275153 -0.369316 0.639206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.15 143.51 120.00 5.30 0.201380 -0.267852 0.585609 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.44 90.87 169.00 8.43 0.111349 0.446655 0.524232 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.75 94.01 164.78 8.18 0.107843 0.445149 0.516300 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.74 228.16 399.89 12.40 0.152485 -0.365012 0.352326 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.07 193.43 2228.86 33.96 0.101635 -0.177365 0.413883 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.34 175.62 780.12 18.63 0.117705 -0.168694 0.467948 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 423.64 203.74 374.50 12.66 0.019826 0.446804 0.178195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.56 294.32 296.00 10.73 0.288352 -0.643834 0.226547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 120.78 300.82 102.00 6.00 0.210825 -0.546093 0.170135 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.73 270.04 403.00 12.67 0.076170 -0.264003 0.180016 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 349.87 324.30 257.00 9.52 -0.003608 0.085228 -0.127849 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.08 331.10 1028.29 20.67 0.028067 0.427616 -0.252025 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.79 308.28 179.00 8.92 0.036878 0.514451 -0.199999 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.87 382.38 1262.60 24.20 0.164963 -0.477037 -0.127838 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 140.47 354.07 300.41 9.21 0.199648 -0.547686 -0.004831 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.37 368.42 932.00 20.30 0.111990 -0.370648 -0.125079 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.13 350.46 384.00 12.06 0.108246 -0.372429 -0.063321 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.82 394.85 525.00 14.96 0.096723 -0.292193 -0.243511 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.02 366.69 817.70 17.46 0.111237 -0.370166 -0.119421 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 257.27 412.44 232.00 9.88 0.107291 -0.287309 -0.302233 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 271.73 347.24 22051 108 0.045001 -0.187248 -0.119603 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.75 334.49 720.00 17.09 -0.000782 0.170267 -0.190014 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 435.24 337.07 531.01 14.74 0.015606 0.341043 -0.248354 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.05 342.96 412.00 13.07 0.008481 0.253659 -0.243805 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 440.98 355.44 132.82 6.85 0.027565 0.337736 -0.308904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.91 348.65 118.71 5.55 0.039400 0.424822 -0.309199 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 487.60 411.47 248.00 8.70 0.094904 0.409141 -0.499673 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 566.58 357.28 157.75 7.62 0.128180 0.672440 -0.392706 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 101.89 438.34 280.91 9.46 0.308901 -0.676495 -0.200685 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 96.05 491.01 188.51 7.52 0.361669 -0.702433 -0.325412 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.24 478.00 674.54 15.91 0.172924 -0.302800 -0.490463 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 190.14 466.20 218.86 7.07 0.227714 -0.497004 -0.373089 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.29 427.67 372.00 12.78 0.155298 -0.397700 -0.305379 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 228.25 446.47 141.70 8.06 0.168046 -0.390520 -0.364893 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 298.10 490.41 933.29 20.91 0.170096 -0.223914 -0.553502 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 325.96 453.56 485.70 14.99 0.111449 -0.116278 -0.488492 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.84 474.07 611.10 17.74 0.129684 0.137457 -0.616373 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.75 423.18 164.41 8.44 0.077042 0.234416 -0.496371 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.28 417.00 462.83 13.98 0.083045 0.322398 -0.497919 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 477.63 485.01 191.50 8.80 0.163609 0.299643 -0.676518 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 508.05 483.21 119.89 4.97 0.178159 0.383537 -0.684891 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 238.34 519.75 146.86 8.03 0.247261 -0.399061 -0.557525 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.68 553.77 81.00 4.07 0.297995 -0.431270 -0.620524 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.40 555.96 155.23 6.80 0.300320 -0.430121 -0.625765 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 303.04 546.56 634.00 17.18 0.243876 -0.241371 -0.682907 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 302.78 545.08 628.00 16.89 0.241944 -0.241351 -0.679658 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.96 518.37 4073.64 40.83 0.186320 -0.051959 -0.679091 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.16 528.45 1569.00 28.58 0.202048 0.124675 -0.745536 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.76 515.44 1453.48 27.04 0.182461 -0.053209 -0.671723 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 66.63 51.19 208.75 6.35 -0.388701 0.358048 0.813765 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.98 1.98 124.47 4.66 -0.497872 0.417416 0.894479 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.54 44.88 531.50 14.80 -0.203082 -0.125590 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924.00 21.13 -0.170909 0.225054 0.554429 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.71 91.01 4219.45 48.18 -0.187441 0.054732 0.680059 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.16 164.38 438.39 13.85 -0.112269 0.118088 0.489477 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.14 117.20 588.65 15.58 -0.082702 -0.322736 0.496934 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 284.96 94.71 400.00 13.03 -0.131578 -0.137526 0.620250 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.47 102.95 146.00 8.23 -0.097196 -0.408894 0.505692 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.09 105.13 162.00 7.20 -0.126522 -0.672667 0.387049 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 492.75 148.54 148.75 6.86 -0.097037 -0.679881 0.259502 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 510.50 88.04 122.63 7.20 -0.162260 -0.755636 0.391580 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.71 178.57 845.84 19.39 -0.173989 0.303766 0.492123 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 110.22 231.13 589.00 21.54 -0.228624 0.495765 0.378202 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 157.38 241.98 383.00 13.95 -0.157917 0.397400 0.316373 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.09 224.20 271.00 9.58 -0.169695 0.389634 0.371791 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 121.62 184.86 245.03 10.13 -0.227987 0.414139 0.498074 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 335.76 211.71 117.74 5.02 -0.008502 -0.166140 0.248312 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.69 203.35 364.50 10.79 -0.009166 -0.254224 0.247535 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.13 183.17 1004.30 21.91 -0.028188 -0.426040 0.254103 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.90 193.81 749.38 18.26 -0.015782 -0.339476 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21.89 -0.112464 0.371667 0.125304 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 202.09 253.38 461.50 12.62 -0.097289 0.292123 0.246645 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 196.16 313.08 456.63 14.19 -0.108550 0.372799 0.066106 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.90 303.58 445.30 12.80 -0.017898 -0.445765 -0.164230 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.31 285.55 226.00 8.80 -0.011942 -0.445890 -0.102433 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 137.99 350.99 208.41 6.25 -0.201696 0.550941 0.006643 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 145.22 369.27 143.00 7.27 -0.201145 0.548123 -0.054241 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.55 403.17 92.00 5.14 -0.210115 0.546577 -0.162933 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.88 372.42 330.00 11.37 -0.076157 0.264368 -0.178980 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 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115.00 5.20 0.644193 -0.128421 -0.425237 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 87.92 428.18 131.05 5.81 -0.698526 -0.320037 -0.159167 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.66 421.40 602.00 16.80 -0.500103 -0.195177 -0.240861 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.19 442.52 289.00 10.74 -0.325668 -0.143464 -0.380005 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.49 441.70 2129.01 32.09 -0.065456 -0.093201 -0.469936 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 314.59 493.39 749.35 18.24 -0.178890 -0.166329 -0.577124 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.55 473.50 838.20 20.31 0.089909 -0.126609 -0.603453 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.47 465.65 144.00 8.51 0.358620 -0.149416 -0.637997 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 252.03 512.48 428.00 14.17 -0.360978 -0.227619 -0.556280 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 216.30 552.36 450.23 16.47 -0.462718 -0.306497 -0.602566 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.89 528.91 1003.73 15.41 -0.014558 -0.199308 -0.713870 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.00 0.46 1044.51 20.97 0.415561 0.498837 0.896716 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 98.67 56.18 344.43 10.70 0.298049 0.346821 0.799629 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.76 73.39 1164.36 19.16 0.017431 0.200678 0.715300 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 377.03 44.45 185.50 6.77 -0.442933 0.166276 0.643772 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 528.89 56.86 151.00 7.69 -0.807905 0.204388 0.440670 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 78.31 148.10 443.00 12.41 0.461307 0.308205 0.607151 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 79.41 151.07 244.00 9.28 0.462875 0.305061 0.599778 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5.43 -0.393482 0.057713 0.397634 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 437.55 111.89 188.50 7.80 -0.561298 0.099911 0.418461 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.17 94.78 158.86 6.74 -0.643859 0.129455 0.428684 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 481.63 135.20 135.00 6.26 -0.660798 0.100556 0.307401 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.88 214.81 383.90 13.17 0.325206 0.144712 0.384695 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.83 194.26 313.00 12.48 0.138516 0.086808 0.400508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 224.26 239.23 239.35 8.26 0.212279 0.074649 0.271054 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.73 268.60 204.41 9.70 0.603605 0.274156 0.292976 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 79.83 271.40 132.62 7.15 0.602345 0.270912 0.283872 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 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