FILEID collect Tue Oct 17 1 4.00 02/20/09 15:20:12 2009src0189 SITEID Southampton TITLE /diska/2009src0189 CHEM C12H8N2O4 CELL 7.7644 8.7396 9.6184 108.0280 96.3460 107.6480 576.194 CELLSD 0.0002 0.0003 0.0003 0.0014 0.0018 0.0016 0.032 ORT1 -2.4454397e-02 7.2256662e-02 -5.6611872e-02 ORT2 5.2013140e-02 1.0349321e-01 9.3539953e-02 ORT3 1.2578545e-01 2.1541688e-02 -2.2044449e-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 0.4 x 0.37 x 0.21 ADPAR 314.0186 296.1418 3.0000 512 ADCOR -0.3410 -1.3068 0.0000 0.0509 -0.6257 -0.2237 BRAVAIS Triclinic P REF1K 0 0 0 0.000 0.000 0.000 0.000 0.88 0.25 948.57 19.84 0.498547 -0.416030 0.896665 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.83 38.69 1073.93 19.61 0.341124 -0.236242 0.827987 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 168.40 43.98 153.00 5.52 0.281648 -0.121484 0.801927 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 115.68 40.71 132.72 3.01 0.340561 -0.241386 0.824557 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.63 139.51 1645.75 27.69 0.059486 0.380810 0.408859 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.87 154.31 675.14 17.16 0.161521 0.858477 0.157704 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 238.86 172.79 1359.05 25.00 0.092737 -0.089052 0.454908 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.19 221.54 205.00 6.28 0.049238 -0.096197 0.296204 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.06 223.64 93.80 3.76 0.051137 -0.108219 0.292654 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 352.77 202.97 778.75 18.50 0.010128 0.229267 0.256608 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.25 215.01 13541 83.95 0.015107 0.443407 0.140685 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.37 237.51 10317 70.20 -0.006872 0.247696 0.130247 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.16 183.07 738.30 18.43 0.027490 0.416988 0.257161 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.93 244.13 456.00 13.91 0.043177 0.593053 -0.010833 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 595.01 175.60 172.91 8.44 0.170382 0.887873 0.082659 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 74.87 317.71 60.88 2.98 0.283999 -0.654621 0.156712 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 126.96 271.36 2474.46 32.11 0.198783 -0.503166 0.251469 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.21 310.04 696.17 17.43 0.111344 -0.378137 0.077892 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.53 310.40 2645.72 33.04 -0.006760 0.250229 -0.130173 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.49 291.03 1655.79 28.66 0.013842 0.446067 -0.122126 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 61.66 361.81 601.11 16.40 0.318899 -0.710754 0.044711 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 108.68 363.81 1886.37 28.27 0.250082 -0.623585 -0.003220 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.34 384.46 2057.40 31.80 0.051690 0.332394 -0.401965 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 395.26 354.93 136.00 5.94 0.012167 0.196434 -0.269077 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.84 341.41 980.71 21.32 0.026479 0.385561 -0.275834 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.63 356.51 706.87 17.59 0.082782 0.555040 -0.366161 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 547.55 374.64 2479.57 34.12 0.118586 0.607709 -0.431389 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.79 470.58 2283.37 25.30 0.171556 -0.327678 -0.460582 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.12 498.89 1162.42 18.35 0.247992 -0.469177 -0.473922 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.41 461.37 174.00 6.06 0.186408 0.515370 -0.649379 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.84 511.20 296.50 10.01 0.303063 -0.567913 -0.454369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.22 0.44 1143.88 23.35 0.415675 0.498061 0.896422 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.25 64.26 227.96 7.78 0.217260 0.292634 0.772817 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 562.29 56.96 156.00 7.06 -0.874993 0.227405 0.400944 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 530.98 147.31 1399.30 26.39 -0.771135 0.127781 0.220447 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 34.92 215.59 349.13 10.12 0.625504 0.345801 0.454586 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 33.48 213.10 212.50 6.95 0.625181 0.348522 0.461382 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.54 175.07 4034.27 41.30 0.320503 0.186337 0.505727 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.21 204.93 645.72 17.53 0.302110 0.142909 0.409530 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.22 217.99 7910.61 61.76 -0.239817 0.001290 0.201274 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 436.77 170.00 1010.25 22.13 -0.514681 0.047836 0.262144 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 406.68 184.18 247.80 9.62 -0.414517 0.026584 0.254436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 521.65 183.94 646.35 16.80 -0.725677 0.096002 0.131492 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 606.98 177.97 1249.27 24.86 -0.908881 0.181459 0.065692 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 598.68 204.66 122.00 4.89 -0.876928 0.161498 0.003532 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.13 281.61 516.91 15.22 0.434810 0.151089 0.195028 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.87 258.33 834.00 19.80 0.236226 0.071243 0.211471 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 354.49 297.76 206.20 8.58 -0.129334 -0.011407 -0.047362 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 549.25 264.96 177.00 9.22 -0.724725 0.094849 -0.123442 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 582.18 313.74 92.00 4.68 -0.752356 0.131780 -0.282469 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 61.58 394.17 419.90 12.41 0.729520 0.334975 -0.042931 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 96.71 359.03 625.96 15.33 0.644256 0.265401 0.021476 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.71 338.06 3412.92 43.78 0.224285 0.052761 -0.075092 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 238.50 382.32 1093.00 22.47 0.317764 0.097934 -0.192898 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.12 346.59 1803.00 29.94 -0.268039 0.012465 -0.261050 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 40.46 498.76 410.75 10.25 0.795006 0.435563 -0.280967 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.32 458.12 221.00 10.79 0.538270 0.239963 -0.330739 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.10 421.05 1263.00 26.32 0.418203 0.158357 -0.276797 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.14 472.74 1033.00 22.98 0.365752 0.184936 -0.450850 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.40 430.54 2350.00 29.13 -0.341489 0.102706 -0.541535 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.89 0.35 988.88 21.80 -0.498469 0.416131 0.896518 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 419.15 36.85 217.96 7.45 -0.179374 -0.558516 0.612898 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.26 20.49 166.80 6.15 -0.220919 -0.731631 0.565283 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 583.73 47.20 318.47 10.69 -0.251522 -0.917077 0.396923 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 123.84 95.42 226.08 10.95 -0.283524 0.293583 0.712791 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.39 147.47 2321.08 33.77 -0.051627 -0.336905 0.400462 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 444.40 145.23 471.00 14.45 -0.071482 -0.555715 0.322532 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.67 114.22 527.75 15.24 -0.090808 -0.502308 0.436185 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.13 126.02 1786.28 29.06 -0.110361 -0.672724 0.328022 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 54.69 246.25 263.00 9.15 -0.310619 0.624012 0.366251 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 91.49 229.90 1247.00 24.03 -0.256737 0.534674 0.391480 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.35 174.66 2490.72 35.38 -0.163721 0.274273 0.496334 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.35 196.09 356.96 13.34 -0.079170 0.122049 0.389233 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.86 201.10 122.95 5.83 -0.014198 -0.180942 0.279107 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.47 228.39 2486.55 36.13 0.003338 -0.229302 0.168503 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 418.25 205.51 1681.50 28.56 -0.016897 -0.428795 0.178113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.46 180.62 952.16 16.43 -0.026721 -0.387223 0.276150 0.000 0.000 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0.000 0.000 0.000 0.000 457.03 343.65 595.40 15.83 -0.030546 -0.398364 -0.286676 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 308.83 438.79 509.16 13.40 -0.101605 0.156278 -0.432140 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.54 2.39 372.36 39.90 -0.415709 -0.495379 0.893713 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 433.48 53.38 206.53 8.70 0.586211 -0.163016 0.561112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 444.43 64.85 101.00 5.66 0.607889 -0.153243 0.522822 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 118.76 89.73 1796.38 25.36 -0.297773 -0.294405 0.726621 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.78 101.07 3084.30 35.03 0.364890 -0.099403 0.526958 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 524.31 136.49 143.00 6.24 0.762290 -0.130444 0.255776 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 589.52 124.97 2007.91 26.88 0.902889 -0.195250 0.214673 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4321.82 46.74 0.310541 0.185169 0.512344 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.23 214.43 462.97 13.69 0.329493 0.147004 0.386293 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.48 221.60 7746.80 62.54 -0.252552 -0.000704 0.184481 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 446.86 180.83 1297.50 26.29 -0.533949 0.044701 0.219985 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.42 181.78 289.00 10.93 -0.406983 0.027239 0.265150 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.48 177.86 564.01 15.55 -0.722458 0.096496 0.151721 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 604.63 171.66 1610.05 26.60 -0.908173 0.181628 0.084089 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 54.13 252.40 114.00 5.25 0.631352 0.311326 0.349909 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 159.54 294.77 523.60 16.09 0.449807 0.153534 0.155434 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 224.54 256.78 830.00 20.98 0.232473 0.070857 0.215657 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 354.52 297.02 264.44 11.76 -0.130267 -0.011607 -0.044959 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 59.55 389.23 290.00 8.87 0.730192 0.335621 -0.028006 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 92.03 341.42 749.80 20.00 0.640542 0.265425 0.075522 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.70 333.82 3607.50 44.09 0.229083 0.053578 -0.058498 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 231.01 375.66 763.73 18.61 0.333432 0.100540 -0.164629 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 418.64 338.32 1925.00 30.88 -0.288318 0.009403 -0.238515 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 567.07 397.28 76.67 3.47 -0.628982 0.150200 -0.498792 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 40.91 498.43 305.25 7.60 0.793991 0.435159 -0.280966 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0.000 0.000 167.31 181.63 2533.62 31.78 -0.167549 0.298840 0.481012 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 97.40 212.68 1137.90 18.62 -0.252551 0.502192 0.435041 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.31 202.66 473.53 14.37 -0.083706 0.153797 0.376557 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.14 200.76 193.50 8.93 -0.013791 -0.188470 0.277801 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.57 232.66 2930.18 35.14 0.005283 -0.240868 0.149656 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 423.94 212.50 1410.94 26.60 -0.015170 -0.438956 0.150912 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.07 180.69 953.74 19.91 -0.026416 -0.385924 0.276464 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.02 240.24 313.00 11.21 -0.043156 -0.594268 0.001806 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 608.55 210.00 99.00 4.49 -0.169627 -0.892167 -0.018505 0.000 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0.000 0.000 0.000 0.000 414.22 44.29 156.00 7.32 0.541591 -0.169240 0.602938 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.24 97.00 2063.00 26.58 -0.324257 -0.298163 0.713144 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 126.01 158.37 280.00 11.41 -0.370661 -0.235973 0.563863 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.67 99.49 2918.81 35.52 0.351337 -0.101437 0.536372 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 521.47 131.95 149.77 6.73 0.758367 -0.131385 0.270715 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 594.71 133.51 1866.89 25.92 0.908855 -0.193883 0.188796 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 104.06 234.49 255.00 10.80 -0.513337 -0.237159 0.371740 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.11 209.57 293.00 12.03 -0.404055 -0.192785 0.420794 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.63 201.81 1385.00 27.23 0.289743 -0.009747 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