FILEID collect Tue Oct 17 1 4.00 02/17/09 13:39:43 2009skc0163 SITEID Southampton TITLE /diska/2009skc0163 CHEM C11 H24 O2 CELL 9.4410 10.7119 13.1912 73.8378 86.1827 70.3946 1206.502 CELLSD 0.0003 0.0003 0.0004 0.0017 0.0020 0.0015 0.065 ORT1 3.1787348e-02 7.2211872e-02 -5.2615219e-02 ORT2 5.6886568e-02 9.4686264e-03 5.6990475e-02 ORT3 9.1663382e-02 -7.2692611e-02 -1.4193404e-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 0.32 x 0.2 x 0.16 ADPAR 314.0186 296.1418 3.1000 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 1.80 2.84 247.71 7.03 0.496225 -0.417449 0.892806 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 427.81 23.60 129.50 4.72 0.196962 0.587221 0.630211 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.99 111.57 760.87 19.01 0.091819 0.273709 0.529739 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 330.96 148.90 344.55 12.13 0.055847 0.218364 0.437124 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.47 111.89 601.00 17.00 0.095231 0.525539 0.433268 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.13 132.22 308.00 11.83 0.066675 0.397504 0.424704 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.46 150.82 118.00 5.90 0.055217 0.469899 0.340084 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.02 91.07 223.86 9.54 0.134037 0.650432 0.435222 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 554.21 126.03 136.00 5.76 0.162744 0.832859 0.249739 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 32.84 246.35 87.00 3.25 0.344640 -0.662034 0.376246 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.07 209.98 701.50 19.29 0.139869 -0.306071 0.394356 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.36 176.35 832.05 20.04 0.154213 -0.257916 0.487286 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 347.58 235.08 246.00 7.65 -0.004423 0.177451 0.162121 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 406.25 186.43 4089.84 46.21 0.024710 0.411075 0.248348 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 397.98 219.95 297.77 9.71 0.003371 0.352891 0.155840 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.81 168.17 1223.35 26.09 0.062539 0.588056 0.238486 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 576.66 187.55 316.25 10.60 0.145536 0.844589 0.068473 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 147.71 298.01 274.50 9.81 0.170833 -0.481822 0.155714 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.69 311.50 27880 119 0.054817 -0.236277 0.023166 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 269.02 279.08 10445 68.93 0.027028 -0.123737 0.101839 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 446.81 288.76 1490.40 25.85 0.009477 0.428833 -0.108899 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 393.73 303.47 175.00 6.66 -0.009049 0.249123 -0.105251 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 477.32 308.64 907.01 20.10 0.032117 0.495675 -0.196491 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 509.26 329.71 113.30 6.09 0.063362 0.560116 -0.283026 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 605.32 305.54 132.00 5.91 0.155396 0.808740 -0.272572 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.88 347.06 89.00 4.50 0.123703 -0.408149 -0.038663 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 388.75 385.20 9187.91 65.74 0.032662 0.142913 -0.354934 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.76 352.54 3239.87 40.03 0.015108 0.257203 -0.278097 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.32 406.56 374.78 13.34 0.056796 0.208458 -0.440372 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 516.04 386.23 754.38 17.64 0.097297 0.514777 -0.447236 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.12 482.84 69.21 3.20 0.470137 -0.844475 -0.204993 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 104.52 485.19 328.50 9.40 0.346113 -0.685666 -0.321652 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 134.76 477.12 312.23 9.05 0.301967 -0.624467 -0.336799 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.18 470.40 383.90 12.20 0.262071 -0.561344 -0.352951 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 241.92 419.24 3322.86 41.75 0.127483 -0.336086 -0.305258 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.71 463.90 381.91 11.21 0.225918 -0.497166 -0.367125 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 216.56 486.35 382.00 12.63 0.224535 -0.440779 -0.454663 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 291.13 436.22 1155.12 24.07 0.108244 -0.206800 -0.406677 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.90 483.53 170.00 7.84 0.143380 -0.081073 -0.583361 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 269.97 503.05 114.89 5.95 0.203286 -0.309148 -0.554375 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 517.81 517.86 237.82 9.20 0.222917 0.370873 -0.761824 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.10 2.78 176.05 6.17 0.416846 0.495942 0.892937 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.84 4.47 124.91 3.97 0.421078 0.496182 0.890251 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 300.32 39.70 211.32 9.23 -0.234714 0.189296 0.727476 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.46 48.04 220.00 9.09 -0.634062 0.174601 0.551793 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.05 112.44 615.00 16.06 0.434058 0.342004 0.689919 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 52.59 146.30 125.36 6.36 0.509970 0.345317 0.617482 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.97 111.27 401.00 10.70 0.432693 0.342868 0.692478 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 118.90 114.81 1255.28 23.46 0.330316 0.274837 0.671248 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.24 115.02 1106.75 23.19 0.218687 0.217658 0.651779 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 192.38 145.91 213.50 8.33 0.186998 0.161213 0.560639 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.61 114.20 69.00 4.12 0.100212 0.170283 0.629124 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 280.93 141.43 1818.40 30.03 -0.073848 0.085799 0.505383 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.79 129.80 649.40 15.61 -0.386864 0.068759 0.435937 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.04 144.93 179.62 8.13 -0.621799 0.084485 0.295471 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 147.53 234.73 1211.00 24.10 0.413745 0.173322 0.343790 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.59 231.41 2428.65 35.35 0.303832 0.118898 0.323674 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.36 203.35 367.40 12.96 0.228972 0.111802 0.395090 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 288.00 196.80 34965 138 -0.031579 0.038238 0.341402 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.30 186.45 5250.55 53.53 -0.344549 0.020522 0.272362 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 419.40 209.38 3744.00 43.92 -0.428469 0.015010 0.165248 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 455.34 232.11 1376.95 26.07 -0.511570 0.022791 0.058396 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.79 177.47 159.00 7.20 -0.556007 0.050726 0.222046 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.22 263.28 289.00 10.32 0.482413 0.191508 0.271214 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.07 333.26 4211.00 46.74 0.332222 0.089759 -0.019602 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 233.25 305.29 73.00 2.87 0.260636 0.063839 0.053593 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.83 269.10 627.28 16.45 -0.075212 -0.006677 0.073575 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.05 292.39 9589.74 67.63 -0.156629 -0.012866 -0.036641 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 394.97 315.09 2891.75 37.52 -0.240058 -0.005950 -0.143569 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.81 288.11 2479.00 33.73 -0.313706 -0.007345 -0.070871 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.73 265.76 1325.32 24.05 -0.230466 -0.013110 0.035373 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 493.29 255.55 648.50 17.15 -0.593904 0.043927 -0.049007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 477.24 283.90 408.00 11.50 -0.521692 0.029254 -0.120912 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.44 368.72 1157.00 23.62 0.505136 0.176215 -0.071771 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.53 339.44 1141.31 23.66 0.441492 0.139562 0.000205 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 112.57 410.73 176.00 7.01 0.643421 0.273618 -0.138727 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.94 384.33 561.00 14.11 0.320901 0.100207 -0.198432 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 199.12 391.93 328.16 11.72 0.432481 0.147732 -0.178470 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 271.96 407.61 201.75 7.61 0.241004 0.091369 -0.304807 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.46 341.85 31075 127 -0.167141 0.002990 -0.215467 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.01 394.34 2038.95 31.16 -0.384392 0.071208 -0.444352 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.19 337.19 721.38 17.24 -0.530364 0.059187 -0.299453 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.43 365.47 620.92 17.47 -0.458081 0.061311 -0.371782 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.91 472.63 838.80 18.58 0.331058 0.174835 -0.464903 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 219.86 447.29 567.69 17.17 0.413286 0.177196 -0.358031 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 183.97 422.55 311.23 10.26 0.490392 0.191334 -0.249443 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 307.33 432.26 336.19 11.48 0.155356 0.095059 -0.412661 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.22 423.82 330.00 11.72 -0.159218 0.071206 -0.480499 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.58 456.58 396.00 12.22 -0.296339 0.126162 -0.604036 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 123.06 511.82 420.38 12.42 0.655657 0.350356 -0.405506 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.36 165.51 171.25 8.68 -0.121404 0.148021 0.493065 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 419.45 110.18 835.75 19.50 -0.095522 -0.512950 0.443368 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 449.61 158.27 229.59 8.68 -0.062851 -0.559912 0.280882 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 542.00 123.81 226.08 8.79 -0.154234 -0.808154 0.268581 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 86.55 246.34 316.07 9.12 -0.261933 0.563034 0.348850 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 10.09 201.70 76.74 3.91 -0.386580 0.650857 0.496825 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.95 240.96 3311.55 34.85 -0.127613 0.338352 0.301808 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.44 235.95 597.00 16.67 -0.225791 0.498941 0.363341 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 118.93 202.67 293.11 10.74 -0.224249 0.442783 0.451096 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 208.43 199.07 1258.18 22.18 -0.108123 0.209425 0.403668 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.47 194.98 3404.60 42.05 -0.014383 -0.255656 0.274815 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.84 227.05 1691.60 29.47 -0.008959 -0.427350 0.105396 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 436.81 194.01 970.20 20.16 -0.031150 -0.493874 0.192475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 592.70 235.60 279.00 9.67 -0.145183 -0.843249 -0.074430 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 30.35 268.71 633.82 15.70 -0.347510 0.688340 0.318831 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 58.74 257.01 294.00 8.96 -0.303915 0.627753 0.335067 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.76 325.79 30433 127 -0.055701 0.238795 -0.026683 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 273.55 284.66 1134.73 22.04 -0.023711 0.115894 0.079216 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 377.95 328.92 303.50 9.48 0.003220 -0.170270 -0.171181 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.83 310.59 343.50 11.29 -0.003719 -0.350759 -0.160966 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 512.99 314.95 1111.00 22.17 -0.062573 -0.585815 -0.242305 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.40 332.57 4388.95 42.58 -0.025162 -0.409030 -0.252551 0.000 0.000 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