FILEID collect Tue Oct 17 1 4.00 11/26/08 21:47:45 2008lsh140 SITEID Southampton TITLE /diska/2008lsh140 CHEM C10 H13 N1 O2 CELL 4.6028 9.5899 14.5337 90.0000 90.0000 90.0000 641.523 CELLSD 0.0003 0.0010 0.0014 0.0000 0.0000 0.0000 0.100 ORT1 -5.2068586e-03 -1.0235707e-01 1.0899625e-02 ORT2 -2.5867692e-02 -1.6039656e-02 -6.7403551e-02 ORT3 2.1520493e-01 -4.4044895e-03 -7.8382197e-03 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 CutNeedle DNSMET ? CCOLOR Colourless CSIZE 0.26 x 0.06 x 0.06 ADPAR 313.8311 296.1913 3.0000 512 ADCOR -0.3616 -1.3125 0.0000 0.0432 -0.6312 -0.2294 BRAVAIS Orthorhombic P REF1K 0 0 0 0.000 0.000 0.000 0.000 0.90 0.20 877.67 19.75 0.498745 -0.415568 0.896633 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 36.55 38.78 192.34 7.43 0.432875 -0.399942 0.837084 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 113.69 141.97 158.89 6.98 0.262634 -0.377256 0.609419 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.20 116.88 274.08 7.85 0.204437 -0.195034 0.642421 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 310.89 146.24 352.60 9.92 0.065447 0.160205 0.464424 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 394.60 99.02 570.50 14.65 0.102612 0.452386 0.499437 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.58 144.43 300.00 9.58 0.083076 0.613625 0.300754 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.67 132.02 201.00 7.66 0.106591 0.675797 0.309685 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 545.17 96.68 349.10 10.62 0.179350 0.827640 0.330937 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.66 207.96 672.00 16.33 0.142301 -0.306797 0.401111 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 196.18 199.95 1107.50 22.14 0.121737 -0.244148 0.410235 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.45 170.97 1228.60 21.57 0.039405 0.458880 0.280994 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.71 181.74 691.72 15.67 0.026275 0.393486 0.270445 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.68 232.89 424.50 11.24 0.018155 0.489434 0.063791 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.83 223.07 737.00 16.90 0.034381 0.555703 0.073128 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.63 199.06 80.00 3.69 0.085096 0.707772 0.092357 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 617.19 238.36 353.00 10.41 0.171634 0.888761 -0.099852 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 579.33 168.56 205.61 7.25 0.158224 0.861916 0.115849 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 541.92 187.17 140.50 5.88 0.112264 0.770847 0.102554 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 145.84 297.13 2026.92 29.88 0.173088 -0.484917 0.159891 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 478.90 293.31 2107.00 28.54 0.031177 0.517063 -0.151050 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 552.97 263.38 273.00 10.12 0.098592 0.735326 -0.121553 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 40.78 336.22 103.01 3.78 0.341263 -0.727785 0.130934 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 74.97 405.59 158.50 6.85 0.322561 -0.711394 -0.086709 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.29 369.17 606.61 15.81 0.187125 -0.524373 -0.064842 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 492.08 365.01 1198.30 22.59 0.065355 0.474913 -0.374033 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.94 372.36 132.00 4.70 0.056308 0.412718 -0.382660 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 48.12 419.17 621.00 15.52 0.368878 -0.762393 -0.096060 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.71 477.72 2652.80 36.79 0.180195 -0.331098 -0.478688 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 204.79 421.07 765.75 16.22 0.166134 -0.436520 -0.268820 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 184.98 433.36 119.25 5.24 0.199909 -0.493339 -0.280571 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 520.82 443.36 171.00 7.29 0.146826 0.462279 -0.597035 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 540.64 436.04 506.56 13.73 0.155719 0.521190 -0.586409 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 562.38 429.30 258.00 7.99 0.168730 0.581911 -0.576984 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 577.24 535.05 535.05 14.67 0.278775 0.496600 -0.805339 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.25 541.69 357.80 9.76 0.272344 0.440610 -0.815200 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.07 2.04 289.24 9.61 0.415741 0.496308 0.894076 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.78 26.02 604.13 16.22 -0.483690 0.189324 0.669908 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 429.42 0.99 137.00 6.17 -0.602044 0.225136 0.672287 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 517.24 63.14 157.87 7.42 -0.781208 0.190993 0.440461 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 102.02 100.33 475.00 13.79 0.348642 0.307097 0.708531 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 306.96 155.32 887.62 18.79 -0.138265 0.059008 0.443206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 335.81 145.55 481.40 12.08 -0.237235 0.057668 0.441353 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.10 120.40 524.50 14.01 -0.457019 0.081013 0.436854 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 440.16 101.93 338.00 10.82 -0.575202 0.111147 0.440122 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 531.16 149.04 313.80 8.70 -0.771016 0.126506 0.215880 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.19 87.58 432.00 13.70 -0.668123 0.140931 0.436306 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.55 167.16 356.50 10.83 -0.656800 0.080309 0.213080 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 58.91 196.83 600.00 14.83 0.560091 0.314861 0.493082 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 6.44 198.53 125.10 5.67 0.652724 0.392458 0.505466 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 140.80 189.08 489.86 14.53 0.374137 0.198858 0.476143 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.01 247.00 6671.59 46.98 0.192665 0.062294 0.237579 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.39 178.83 1310.53 23.76 0.169689 0.114238 0.457602 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.15 215.79 42667 145 -0.223504 0.002772 0.214622 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.33 183.37 547.00 14.54 -0.542065 0.044981 0.208858 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.39 249.19 487.75 12.92 -0.540908 0.028639 -0.009446 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 40.16 279.98 335.08 10.23 0.682369 0.332367 0.283440 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 89.34 274.28 267.46 9.84 0.586230 0.255948 0.268936 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.58 267.92 557.00 14.31 0.486083 0.190514 0.257268 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.74 327.31 1393.00 23.81 0.403413 0.121154 0.027410 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.71 255.69 697.00 14.92 0.290139 0.094819 0.237449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 435.05 260.94 1371.40 23.07 -0.423928 0.004437 -0.010562 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.26 324.09 1240.66 21.52 -0.418676 0.022136 -0.226500 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.94 315.85 100.00 4.19 -0.520853 0.042715 -0.227315 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 571.80 294.74 132.00 4.85 -0.748690 0.117922 -0.223369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.21 403.34 823.20 17.82 0.504628 0.187649 -0.183272 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 205.82 391.68 291.00 10.10 0.414136 0.139583 -0.185176 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 272.53 374.55 17361 86.94 0.210360 0.062395 -0.206369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 301.61 364.58 308.00 7.78 0.111353 0.036014 -0.206518 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.75 341.35 11139 63.93 -0.201124 0.003948 -0.223591 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.98 350.30 4765.60 43.79 -0.099284 0.007527 -0.224237 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 449.03 398.25 2006.86 30.29 -0.313721 0.061732 -0.440120 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.84 391.69 2254.80 33.14 -0.410286 0.074267 -0.441771 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 519.51 382.03 383.00 11.62 -0.529224 0.097597 -0.437492 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 564.00 373.88 141.90 5.76 -0.648567 0.133810 -0.436463 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 85.22 428.11 181.77 6.93 0.702973 0.323416 -0.156794 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.85 462.99 1944.00 29.55 0.410700 0.190421 -0.404162 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 311.44 422.91 102.80 3.90 0.134484 0.082821 -0.390734 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 512.74 466.27 536.13 14.89 -0.415091 0.163520 -0.648490 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 558.20 458.53 1273.20 23.13 -0.538300 0.189781 -0.644702 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.76 544.41 542.50 14.54 0.408494 0.279740 -0.610644 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 344.44 505.98 3849.60 43.88 0.101452 0.173436 -0.634635 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.34 2.42 248.26 7.62 -0.496835 0.417463 0.893422 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 115.45 1.74 126.20 6.53 -0.377136 0.192987 0.891646 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.66 55.04 528.00 13.51 -0.155662 -0.523758 0.584866 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.35 47.77 204.00 7.30 -0.168926 -0.584250 0.575840 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.91 105.62 448.88 12.16 -0.300724 0.351441 0.696468 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 414.10 138.58 1773.32 28.55 -0.066017 -0.476653 0.375088 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 393.38 144.35 210.00 6.74 -0.056157 -0.411730 0.382689 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.14 184.91 2691.16 36.56 -0.180169 0.330992 0.478742 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 134.08 187.75 145.00 6.90 -0.208811 0.388602 0.483359 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.10 204.15 2131.89 31.75 -0.031209 -0.517584 0.150233 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.18 248.44 121.70 3.13 0.010158 -0.235735 0.095701 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 606.33 248.79 208.00 8.32 -0.157745 -0.860289 -0.119988 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 38.94 273.81 177.00 6.14 -0.334006 0.678625 0.300645 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.52 258.07 795.00 17.60 -0.166473 0.435021 0.273848 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 142.03 330.02 581.76 14.72 -0.187030 0.524249 0.064475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 126.69 261.59 206.94 7.22 -0.199486 0.492825 0.280039 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.15 267.19 754.00 16.12 -0.034481 -0.555673 -0.075100 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.88 270.47 504.55 12.14 -0.018287 -0.489807 -0.064927 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 530.68 331.67 224.00 7.60 -0.083555 -0.613857 -0.302510 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 565.40 254.56 234.50 8.01 -0.112611 -0.770995 -0.105992 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 555.66 329.88 126.64 5.13 -0.107490 -0.676588 -0.312183 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 26.76 354.37 734.63 16.09 -0.368310 0.762095 0.092938 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.68 393.16 1743.00 27.96 -0.172943 0.484663 -0.159862 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 475.18 336.64 1238.00 22.05 -0.039157 -0.459432 -0.279277 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.95 339.68 703.60 14.99 -0.026753 -0.394468 -0.272142 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 502.14 409.50 529.50 14.53 -0.103676 -0.451579 -0.502583 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 27.59 439.24 150.00 5.50 -0.409635 0.800710 -0.126573 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 70.08 424.06 274.00 11.20 -0.341451 0.728045 -0.130604 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 97.64 416.16 174.00 7.67 -0.297751 0.674755 -0.138000 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.93 478.62 125.00 6.04 -0.272833 0.568672 -0.371018 0.000 0.000 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