FILEID collect Tue Oct 17 1 4.00 12/13/08 13:34:29 2008lsh161 SITEID Southampton TITLE /diska/2008lsh161 CHEM C10 H13 N1 O1 CELL 4.5852 9.4310 10.9403 90.0000 102.0895 90.0000 462.599 CELLSD 0.0002 0.0004 0.0005 0.0000 0.0026 0.0000 0.035 ORT1 6.7579765e-02 3.3545197e-02 -6.6457512e-02 ORT2 6.2633944e-02 -3.2690824e-02 -6.9690321e-02 ORT3 -1.9785932e-01 1.0925711e-03 -4.4759904e-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 CutSheet DNSMET ? CCOLOR Colourless CSIZE 0.4 x 0.28 x 0.02 ADPAR 313.8046 295.9836 3.0000 512 ADCOR -0.3642 -1.2896 0.0000 0.0387 -0.6180 -0.2306 BRAVAIS Orthorhombic C REF1K 0 0 0 0.000 0.000 0.000 0.000 2.02 3.08 396.46 11.59 0.495172 -0.417181 0.892494 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.37 80.71 176.50 5.55 0.291234 -0.265864 0.742662 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.93 61.13 83.00 2.90 0.162447 0.644217 0.514676 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.48 63.17 169.40 5.94 0.160806 0.647018 0.508265 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 90.84 230.10 570.00 13.83 0.257319 -0.535937 0.390807 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 129.78 206.94 1193.75 15.87 0.206367 -0.422642 0.433111 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 195.43 181.75 7975.70 55.71 0.132312 -0.223561 0.461868 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.99 180.48 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0.000 0.000 0.000 614.00 200.25 134.50 4.26 0.908878 -0.179127 0.001782 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.49 268.37 354.68 10.46 -0.479889 -0.186172 0.253288 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.21 320.66 1411.44 19.81 -0.273162 -0.067137 0.002974 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 233.55 275.15 440.69 8.41 -0.226524 -0.059750 0.148641 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 346.77 272.75 3267.96 34.02 0.133009 0.011852 0.041185 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.98 285.16 1572.96 26.66 0.436620 -0.010099 -0.099473 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.37 266.54 347.08 6.01 0.339538 0.006748 -0.003427 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.85 258.73 1274.33 13.86 0.568547 -0.036847 -0.051730 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 525.35 329.73 1095.63 19.53 0.602226 -0.078057 -0.294336 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0.000 479.17 43.16 357.00 10.31 -0.703216 0.191271 0.528804 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.36 134.74 9950.23 66.63 0.123139 0.150659 0.577275 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 283.10 148.82 1742.50 26.99 -0.072524 0.077448 0.482883 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.59 150.82 7420.29 51.09 -0.473726 0.055509 0.338107 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.51 150.58 2477.00 21.64 -0.334835 0.048504 0.391099 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.00 147.04 3448.89 32.39 -0.475181 0.058663 0.349195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 463.21 149.27 1237.60 21.03 -0.603905 0.077525 0.289609 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.83 139.48 831.00 17.57 -0.676449 0.101575 0.286970 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 541.72 135.63 1212.68 20.73 -0.801953 0.145069 0.238412 0.000 0.000 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397.55 299.52 2030.33 26.99 -0.266121 -0.008907 -0.097072 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.02 332.45 1758.02 21.87 -0.205373 -0.000379 -0.194688 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.31 265.87 302.50 5.48 -0.333856 -0.007316 0.000812 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.71 265.17 306.00 5.95 -0.335841 -0.007119 0.002640 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.64 265.65 85.10 2.30 -0.499643 0.019882 -0.052464 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.72 346.50 70.50 3.43 0.459326 0.148924 -0.017160 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.82 363.12 131.00 3.29 0.220266 0.059626 -0.164411 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 303.33 361.29 10260 64.07 0.102892 0.032950 -0.198694 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 347.10 363.90 457.50 11.43 -0.033611 0.018506 -0.251725 0.000 0.000 0.000 0.000 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1.95 2.25 227.77 7.53 -0.496131 0.416218 0.893571 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 512.04 76.75 879.00 16.19 -0.174112 -0.764492 0.415173 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.59 94.47 609.00 14.82 -0.299334 0.319817 0.718158 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.75 87.48 202.50 7.95 -0.262806 0.228676 0.721464 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.19 89.75 373.50 10.97 -0.183286 0.038250 0.678596 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.38 89.54 329.00 9.42 -0.183339 0.037466 0.678963 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 334.04 87.01 2325.50 32.26 -0.119989 -0.288414 0.592176 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 585.51 161.69 825.00 18.04 -0.168043 -0.877900 0.126811 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 547.45 158.74 373.80 10.22 -0.133970 -0.801325 0.172546 0.000 0.000 0.000 0.000 REF1K 0 0 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