FILEID collect Tue Oct 17 1 4.00 07/24/07 13:02:13 07rc0001 SITEID Southampton TITLE /diska/07rc0001 CHEM C7 H4 N1 O5 CELL 5.1231 8.7759 9.2683 62.2465 75.2592 82.6424 356.604 CELLSD 0.0002 0.0003 0.0003 0.0017 0.0023 0.0022 0.023 ORT1 7.2443699e-03 -4.3379903e-02 -8.3173300e-02 ORT2 1.5606717e-01 7.6213043e-02 -7.5739960e-02 ORT3 1.2731424e-01 -9.3691002e-02 5.3914780e-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 0.28 x 0.24 x 0.11 ADPAR 313.8400 296.3697 3.0000 512 ADCOR -0.3608 -1.3321 0.0000 0.0408 -0.6109 -0.2174 BRAVAIS Triclinic P REF1K 0 0 0 0.000 0.000 0.000 0.000 28.16 62.85 364.10 10.76 0.426311 -0.446044 0.794875 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 28.29 57.43 130.00 5.17 0.429719 -0.438757 0.804813 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.04 43.09 4240.40 42.47 0.174557 0.583705 0.587420 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.08 24.71 2734.50 28.00 0.193374 0.547716 0.645863 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 526.49 85.30 533.29 13.29 0.176285 0.792759 0.379120 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.53 157.83 3028.56 32.00 0.073758 0.609241 0.262164 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 22.61 225.37 433.79 11.46 0.362315 -0.656288 0.435189 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.93 201.61 277.00 8.18 0.206986 -0.412972 0.448266 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.71 194.10 13350 80.82 0.014931 0.308191 0.260291 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.43 242.27 390.00 11.60 -0.008301 0.227573 0.120839 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 464.52 231.29 2003.84 30.86 0.029405 0.538977 0.051921 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 540.16 183.72 706.00 16.62 0.112948 0.769271 0.113781 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 592.85 218.38 1292.95 24.93 0.150802 0.856600 -0.027972 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 87.63 328.19 1024.90 21.45 0.266964 -0.638382 0.117714 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 144.59 262.48 6641.50 55.09 0.172972 -0.451645 0.265303 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.03 307.32 338987 385 0.081689 -0.308786 0.063942 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 434.22 294.27 879.00 19.92 0.003635 0.385852 -0.114248 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 499.52 318.75 1468.70 26.39 0.052306 0.546520 -0.243593 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 533.05 251.65 408.40 11.99 0.080812 0.698957 -0.071762 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 248.60 395.01 3308.84 42.93 0.098557 -0.298474 -0.241433 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 405.21 337.02 5931.00 58.50 0.004780 0.248529 -0.221984 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.28 463.05 9429.80 70.78 0.178084 -0.375669 -0.418824 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 594.38 495.55 273.00 9.10 0.253035 0.578849 -0.730452 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 102.75 502.30 390.92 12.74 0.363517 -0.692239 -0.359206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.83 523.85 216.00 11.13 0.303151 -0.539689 -0.499000 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 321.81 515.42 3872.60 38.93 0.192997 -0.172569 -0.634547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 478.29 510.59 261.00 9.74 0.194572 0.274540 -0.732644 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.16 1.84 210.05 6.93 0.416660 0.497234 0.894921 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.89 84.98 2205.50 32.95 -0.616360 0.134187 0.467622 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.83 147.91 1035.12 21.09 -0.619855 0.082487 0.287798 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.32 125.13 167.68 7.73 -0.715784 0.122854 0.310882 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 582.49 105.49 389.33 11.96 -0.898068 0.203339 0.268698 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 332.56 215.45 8630.82 59.13 -0.152205 0.007486 0.239997 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.30 211.60 16077 93.20 -0.408812 0.012093 0.165378 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.17 216.45 13904 82.42 -0.289488 0.002194 0.190473 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 557.59 184.11 96.27 4.26 -0.807393 0.129187 0.095689 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 618.03 252.61 5840.00 52.12 -0.879369 0.170644 -0.138194 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.01 311.69 419.50 12.64 0.330227 0.089795 0.056083 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 433.03 296.61 1928.00 31.18 -0.379695 0.003338 -0.120481 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.43 302.87 279.27 7.19 -0.246437 -0.009266 -0.101598 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 19.41 345.77 3520.76 36.93 0.767651 0.376000 0.122208 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.27 395.05 341.30 11.95 0.711080 0.319655 -0.054812 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 191.50 355.73 1812.00 31.79 0.423860 0.131930 -0.060989 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.26 338.42 406.83 13.39 -0.529688 0.060106 -0.302770 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.99 455.58 1749.00 33.95 0.553533 0.245434 -0.315133 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.82 492.77 90.00 3.76 0.636490 0.321396 -0.369496 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.19 435.82 4509.00 50.92 0.307050 0.131822 -0.367033 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 498.01 456.27 151.50 6.91 -0.386830 0.143932 -0.618679 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 86.64 529.57 622.48 17.43 0.723972 0.407974 -0.401451 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 36.42 31.90 107.49 5.06 -0.437771 0.390927 0.849526 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 126.93 16.72 393.89 10.79 -0.351114 0.185256 0.864897 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.57 11.12 99.00 4.56 -0.352863 0.170188 0.873486 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 274.76 34.36 159.00 4.38 -0.208709 -0.170066 0.759066 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 497.19 51.23 128.99 6.59 -0.192106 -0.741419 0.490485 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 101.59 100.31 99.00 5.30 -0.307535 0.349144 0.709370 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.54 115.70 3445.60 34.75 -0.189576 0.155410 0.638077 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.28 164.55 1373.20 25.84 -0.054339 -0.532635 0.272838 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 62.66 205.07 273.00 9.61 -0.306426 0.562477 0.471486 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 141.64 226.07 8476.21 62.99 -0.183407 0.417057 0.373404 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 348.03 204.75 5716.00 55.85 -0.009852 -0.213224 0.256647 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.45 229.96 608.75 15.29 -0.003522 -0.387836 0.109742 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.79 240.61 2024.00 31.65 -0.029331 -0.542042 0.019417 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 498.69 172.72 858.46 18.74 -0.084441 -0.678443 0.186847 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 600.24 244.90 1034.18 21.19 -0.152172 -0.851357 -0.105149 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 562.43 242.42 643.80 15.86 -0.112190 -0.774605 -0.069450 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 17.04 305.02 352.38 9.87 -0.370100 0.741035 0.231421 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 195.79 273.80 2894.00 38.51 -0.103183 0.332266 0.189064 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 228.46 340.88 329146 387 -0.081425 0.309272 -0.053621 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.59 305.47 510.21 13.28 0.009224 -0.234477 -0.107155 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 524.48 302.54 2948.18 34.27 -0.071338 -0.628786 -0.213799 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.59 412.24 6046.75 51.86 -0.174956 0.469923 -0.225964 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 427.92 340.31 12484 77.94 -0.014084 -0.315347 -0.252264 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 578.89 403.41 3533.90 39.73 -0.165914 -0.649506 -0.518055 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 612.76 365.82 364.00 9.89 -0.180787 -0.763540 -0.434085 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 128.39 426.73 979.60 20.89 -0.263769 0.618513 -0.198393 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.27 487.11 342.02 14.43 -0.201041 0.369589 -0.487424 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.10 476.04 267.00 9.47 -0.147769 -0.274367 -0.649945 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 561.71 459.90 2582.36 30.91 -0.194078 -0.544766 -0.648500 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.07 544.79 498.74 14.30 -0.354524 0.602658 -0.511508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 379.41 539.56 155.00 5.88 -0.214155 0.026775 -0.734441 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 539.24 555.92 404.00 11.65 -0.278609 -0.384290 -0.837864 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 546.17 511.15 13325 73.27 -0.233048 -0.449211 -0.754876 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.35 2.96 312.95 8.70 -0.417682 -0.496303 0.893286 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 579.16 144.79 6487.86 51.85 0.874378 -0.172787 0.176647 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 608.02 119.78 1522.60 25.43 0.938857 -0.216015 0.208116 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.65 196.85 771.11 18.38 -0.656555 -0.398138 0.511397 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 55.22 219.05 159.00 7.45 -0.592577 -0.314048 0.438393 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.89 240.53 4154.43 46.79 -0.360835 -0.139284 0.310757 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.66 229.37 1344.82 25.52 -0.507649 -0.238277 0.386991 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.71 226.67 2012.70 32.24 0.379765 -0.003627 0.123918 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.77 178.65 175.50 7.25 0.574930 -0.054483 0.211212 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 216.15 328.31 494.00 15.21 -0.332232 -0.089408 -0.001382 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.01 298.51 15544 89.05 0.419563 -0.010926 -0.139177 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.57 326.18 13501 80.59 0.286889 -0.002780 -0.195666 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.21 256.67 135.55 4.53 0.262047 0.011111 0.058225 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 531.14 329.36 824.00 13.93 0.617367 -0.083564 -0.295964 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 570.63 282.55 108.00 6.03 0.757471 -0.116557 -0.188330 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 56.15 335.17 259.70 8.73 -0.701357 -0.317117 0.123110 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.63 341.98 1490.00 26.43 -0.427404 -0.132266 -0.012931 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.62 345.07 8963.57 64.88 0.171154 -0.004889 -0.227159 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 51.33 436.89 3089.81 35.67 -0.764098 -0.375459 -0.143544 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 540.36 424.88 2809.00 34.01 0.533069 -0.146420 -0.558584 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 619.35 467.54 266.88 10.64 0.664083 -0.250377 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