FILEID collect Tue Oct 17 1 4.00 07/05/08 19:04:15 2008lsh023 SITEID Southampton TITLE /diska/2008lsh023 CHEM C8 H9 N1 O2 CELL 7.4415 9.5769 13.8770 90.0000 103.0223 90.0000 963.531 CELLSD 0.0003 0.0004 0.0004 0.0000 0.0023 0.0000 0.063 ORT1 -3.2607566e-03 5.6967146e-03 -7.2040774e-02 ORT2 -1.3030167e-01 3.3528709e-02 -1.2890086e-02 ORT3 4.4541515e-02 9.8501855e-02 8.5539914e-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 CutSheet DNSMET ? CCOLOR Colourless CSIZE 0.4 x 0.24 x 0.02 ADPAR 305.4870 285.3087 3.0000 512 ADCOR -0.4960 0.2871 0.0000 -0.0315 -0.4513 -0.0080 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 208.67 76.47 25156 85.22 0.174491 -0.030739 0.665300 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 254.67 35.46 4117.66 31.59 0.186078 0.126779 0.719594 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 356.74 77.60 1639.56 14.59 0.103234 0.348896 0.541329 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.83 69.69 1182.12 11.27 0.124555 0.606616 0.450688 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.36 152.29 3598.00 23.53 0.156300 -0.234936 0.512894 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 107.40 149.70 754.50 10.97 0.221943 -0.356778 0.548549 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.56 118.52 50572 140 0.098419 0.050735 0.531025 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.66 154.54 2078.00 23.85 0.032223 0.265085 0.350951 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.75 150.32 7355.50 42.12 0.050119 0.526278 0.260797 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.55 152.94 4176.00 25.39 0.034212 0.395883 0.306240 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.28 163.91 271.50 5.04 0.029747 0.430521 0.258230 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 511.46 146.54 804.00 13.46 0.085498 0.674389 0.206047 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 571.43 140.33 4589.26 28.95 0.131759 0.799330 0.162826 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 589.47 95.79 2595.15 20.99 0.173960 0.852564 0.253528 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 284.68 226.11 1608.00 16.33 0.014680 0.003873 0.205427 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.15 187.98 16699 70.94 0.011343 0.363671 0.207004 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 497.85 219.34 7695.00 40.41 0.042018 0.589897 0.017596 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 499.11 184.42 3523.00 23.65 0.056166 0.620563 0.115455 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 563.81 217.93 528.50 10.37 0.093072 0.734499 -0.035453 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.58 321.61 1453.00 15.90 0.121386 -0.404298 0.018112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 216.99 318.86 2990.50 23.24 0.070320 -0.281719 -0.018597 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 349.98 317.60 5511.10 38.45 -0.002780 0.096040 -0.144762 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.08 318.63 39570 115 -0.000693 0.227379 -0.190191 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 443.97 320.31 2457.00 24.49 0.015185 0.357559 -0.235480 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 444.90 253.88 1280.00 15.45 0.005346 0.426744 -0.036057 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 496.42 254.00 2447.00 17.65 0.035014 0.556142 -0.081776 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.94 355.05 1769.87 19.37 0.137081 -0.431279 -0.082461 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.65 348.43 239.00 4.30 0.122538 -0.402666 -0.072245 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 260.72 352.34 17707 59.70 0.051634 -0.193626 -0.165017 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 216.07 387.95 10120 49.09 0.113218 -0.341660 -0.225724 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 284.66 360.53 1235.00 12.01 0.042463 -0.133915 -0.213737 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.39 390.58 16974 72.24 0.061375 0.304554 -0.441324 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.56 330.40 336.00 3.30 0.002068 0.113637 -0.194229 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.00 329.71 297.00 3.02 0.001612 0.144422 -0.201673 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.13 343.33 257.00 3.10 0.008909 0.107973 -0.236074 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 503.54 358.69 2069.00 23.71 0.067846 0.469565 -0.386515 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.40 365.93 514.00 8.13 0.125147 0.618968 -0.440866 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.74 428.68 6805.25 42.19 0.197196 -0.485545 -0.288114 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 261.38 422.90 6959.81 39.47 0.110804 -0.247501 -0.370718 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.92 464.70 854.60 13.86 0.189936 -0.389809 -0.432676 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 407.81 465.20 14877 68.35 0.124361 0.116994 -0.602947 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 411.07 417.08 227.00 4.82 0.072604 0.170131 -0.485042 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 515.06 437.41 1751.78 15.39 0.135730 0.414334 -0.593056 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 530.21 484.38 501.00 8.99 0.190857 0.400487 -0.702223 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 557.83 442.71 138.50 3.61 0.168086 0.504951 -0.620097 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.08 521.55 336.76 7.42 0.305582 -0.540042 -0.503071 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 315.12 555.84 1886.51 17.08 0.251029 -0.184320 -0.727749 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 311.62 505.31 1577.40 20.35 0.184680 -0.166674 -0.621958 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 300.91 514.41 247.40 5.07 0.200465 -0.199173 -0.632460 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.65 566.71 1512.42 14.05 0.255010 0.082719 -0.819327 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 609.06 502.23 243.23 6.35 0.256781 0.546262 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6.69 0.464598 0.329360 0.640173 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.19 148.64 1416.50 17.25 -0.345395 0.035606 0.339195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.88 116.59 1701.50 21.40 -0.340489 0.063298 0.436918 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 494.59 143.94 3015.30 22.75 -0.638776 0.077050 0.230197 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.11 110.30 725.00 11.97 -0.633914 0.096564 0.328995 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 604.28 148.21 342.20 6.41 -0.854295 0.153885 0.112502 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.33 196.24 1924.38 17.89 0.469765 0.236316 0.443115 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 29.47 168.34 1013.73 17.95 0.531315 0.314299 0.533627 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 101.39 229.04 840.42 14.68 0.464597 0.199911 0.343031 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 357.96 228.98 7263.00 46.81 -0.211345 -0.008333 0.124569 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.41 179.17 15522 68.02 -0.350799 0.015291 0.240539 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.71 190.05 4766.81 29.21 -0.278024 0.007678 0.232042 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 377.45 247.09 681.00 7.47 -0.248279 -0.012148 0.049229 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.69 248.23 248.50 3.40 -0.196362 -0.012506 0.063208 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.46 188.40 2473.00 19.55 -0.573900 0.042908 0.122517 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 506.05 176.33 463.50 8.52 -0.642246 0.064673 0.131099 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 585.27 196.96 481.00 9.73 -0.791043 0.117408 0.003391 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 55.64 290.00 207.50 4.92 0.615706 0.262856 0.202463 0.000 0.000 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