FILEID collect Tue Oct 17 1 4.00 07/21/08 17:27:42 2008lsh058 SITEID Southampton TITLE /diska/2008lsh058 CHEM C8 H10 N2 O1 CELL 4.6154 5.3698 31.2699 90.0000 91.9775 90.0000 774.525 CELLSD 0.0002 0.0002 0.0013 0.0000 0.0019 0.0000 0.055 ORT1 -8.7941745e-02 6.7701716e-02 2.6293906e-02 ORT2 1.9653959e-01 1.8984020e-02 1.3595017e-02 ORT3 1.2937782e-02 1.7179893e-01 -1.1864052e-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 Needle DNSMET ? CCOLOR Colourless CSIZE 0.6 x 0.08 x 0.06 ADPAR 314.0582 295.9576 4.6000 512 ADCOR -0.3364 -1.2864 0.0000 0.0331 -0.6194 -0.2122 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 1.17 2.54 151.27 5.13 0.497196 -0.418453 0.893102 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 52.42 17.75 152.00 7.47 0.430628 -0.343691 0.872033 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.13 81.16 776.13 18.04 0.249336 -0.178519 0.728093 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.97 41.48 132.56 5.71 0.299988 -0.156240 0.812205 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.28 17.27 162.96 7.19 0.200827 0.525844 0.671146 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 521.09 61.46 798.11 16.30 0.194683 0.789673 0.439216 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 114.38 165.63 542.50 13.19 0.247881 -0.406998 0.550222 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 113.96 163.24 515.00 13.62 0.249790 -0.404892 0.556467 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 420.89 152.62 12918 72.11 0.055228 0.483793 0.328483 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 406.17 89.35 1180.50 21.65 0.114857 0.491069 0.509585 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.71 90.62 503.00 13.46 0.114968 0.510862 0.497945 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.23 130.06 2262.09 31.90 0.130242 0.751871 0.278651 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 526.01 131.35 923.38 17.80 0.135253 0.768874 0.266715 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 534.10 131.65 232.82 8.94 0.141515 0.786780 0.257040 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 33.13 185.79 3113.04 32.79 0.357137 -0.594391 0.528543 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 64.40 249.14 228.87 4.53 0.295835 -0.609403 0.352970 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 138.67 224.38 6194.00 47.31 0.188631 -0.423266 0.378938 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 272.51 187.01 8978.26 69.09 0.054900 -0.005209 0.384527 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.31 226.45 52684 161 -0.002714 0.230574 0.174244 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 438.57 211.06 418.75 11.91 0.022370 0.483022 0.139089 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 540.85 194.97 1012.00 21.68 0.106939 0.762234 0.081551 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.62 197.70 771.41 17.41 0.120758 0.795363 0.059102 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 65.22 252.35 1020.19 19.59 0.294296 -0.611251 0.343833 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 94.04 312.82 574.50 14.80 0.253965 -0.613630 0.155277 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 93.44 311.50 679.76 14.58 0.254579 -0.613666 0.159532 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 228.64 260.93 685.00 10.04 0.065950 -0.225625 0.198372 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 466.89 269.66 3147.99 38.54 0.022202 0.506860 -0.068591 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 504.50 332.61 2628.36 34.98 0.060302 0.543902 -0.288834 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 497.68 330.31 216.00 7.11 0.053849 0.528041 -0.277345 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 565.55 257.47 3062.00 38.88 0.112052 0.768025 -0.114901 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 619.79 330.39 411.39 10.86 0.176094 0.813114 -0.345977 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 35.26 406.89 101.50 3.68 0.380355 -0.777822 -0.052389 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 34.05 404.90 175.59 6.43 0.380984 -0.778790 -0.046141 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 117.93 368.39 2320.70 31.97 0.239553 -0.607695 -0.025746 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 186.57 337.64 10346 73.51 0.129808 -0.422002 -0.001777 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.63 397.47 6916.35 59.04 0.137185 -0.401037 -0.210059 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 340.03 352.41 139641 254 0.012697 0.022217 -0.208562 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.11 338.17 18398 90.45 0.006637 0.261546 -0.231020 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.38 405.74 1029.00 19.23 0.069323 0.311187 -0.463079 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 63.83 481.75 1470.21 17.45 0.393691 -0.755941 -0.267922 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 145.13 432.92 935.50 18.47 0.248279 -0.586060 -0.234718 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 242.64 466.36 188.00 6.92 0.178182 -0.363707 -0.434414 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 427.64 500.50 6321.70 55.35 0.165448 0.142580 -0.685264 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 514.39 497.08 439.00 11.98 0.197578 0.384109 -0.718090 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.98 513.35 346.77 10.45 0.296640 -0.548200 -0.470510 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.45 502.05 154.00 7.66 0.286384 -0.550880 -0.441339 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.76 511.44 324.40 9.44 0.294678 -0.548215 -0.465887 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 92.25 562.82 229.75 8.16 0.435180 -0.715442 -0.478098 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 33.86 67.66 1618.23 26.36 0.442972 0.416607 0.784814 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.09 2.15 156.17 5.73 0.416387 0.496472 0.893798 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 190.59 69.57 5228.00 43.59 0.096612 0.233299 0.740319 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.33 2.64 444.36 13.39 -0.425673 0.220239 0.743027 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 422.64 38.74 486.46 12.81 -0.566317 0.177362 0.604749 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 558.78 4.09 286.75 8.78 -0.879341 0.274201 0.512780 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 334.85 128.94 1584.69 26.47 -0.250209 0.073949 0.486633 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.23 122.29 1587.70 24.10 -0.269915 0.079736 0.499580 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.20 163.80 3388.66 32.97 -0.365906 0.037665 0.337928 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 84.61 243.68 1260.50 21.32 0.564354 0.265321 0.356888 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 74.85 249.85 4067.50 34.84 0.590278 0.279640 0.345375 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 94.44 237.51 1594.70 25.12 0.537420 0.251250 0.368442 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 204.25 238.76 11037 63.54 0.269732 0.097650 0.288465 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.82 232.64 4479.39 44.39 0.241056 0.090444 0.300778 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 219.26 226.42 1062.18 18.15 0.212265 0.084060 0.313399 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.31 235.24 1400.00 23.28 0.239903 0.087968 0.291583 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 205.69 241.34 3162.10 38.32 0.268748 0.095310 0.279396 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 263.96 222.82 143.00 4.28 0.074229 0.042202 0.284540 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 420.69 209.02 52968 165 -0.432379 0.015578 0.164408 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.16 246.74 91.40 2.54 -0.207779 -0.009584 0.110105 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 54.57 262.73 1265.20 21.92 0.641381 0.310244 0.321509 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 82.77 326.16 213.50 7.03 0.646773 0.274636 0.126136 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 64.63 256.03 246.25 7.57 0.616177 0.294948 0.334157 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 43.66 268.97 365.43 10.30 0.666637 0.327083 0.310705 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 75.89 251.55 2504.00 34.14 0.590077 0.277886 0.340136 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 55.68 263.32 311.50 7.01 0.639985 0.308510 0.319298 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.03 259.03 2527.83 33.51 -0.472136 0.013277 -0.020790 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.94 253.11 2685.80 34.52 -0.498121 0.018577 -0.009146 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.68 321.05 797.66 16.94 -0.460023 0.029811 -0.228669 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 50.39 348.46 3440.63 32.55 0.721153 0.331194 0.089954 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 39.18 356.09 2438.80 27.94 0.744455 0.350867 0.078280 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 76.16 412.88 1037.13 17.90 0.713271 0.326056 -0.107578 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 86.31 404.26 477.50 11.80 0.690895 0.306152 -0.094652 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.26 333.95 291.80 8.82 0.672483 0.293045 0.112570 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 14.71 373.25 227.34 5.24 0.791593 0.393813 0.052628 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.20 393.71 1368.25 24.41 -0.419230 0.078711 -0.450528 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.94 388.16 430.20 12.67 -0.444347 0.079333 -0.439141 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.66 393.94 307.25 5.78 -0.417426 0.078516 -0.450846 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 608.63 414.47 87.56 3.94 -0.701241 0.201780 -0.553871 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 40.84 439.94 2424.70 29.24 0.781703 0.392738 -0.141734 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 28.21 449.80 1506.10 19.17 0.803381 0.416174 -0.153292 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 52.75 429.73 138.00 5.25 0.759584 0.369738 -0.127958 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 65.26 421.43 167.50 6.22 0.735763 0.346922 -0.119112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.05 492.31 674.00 14.49 0.526186 0.265459 -0.429396 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 290.18 475.87 18901 93.81 0.237706 0.156243 -0.510379 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 312.64 453.34 3597.35 42.25 0.156480 0.117061 -0.475537 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 320.34 446.25 3049.62 39.31 0.127896 0.105397 -0.464387 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 297.66 468.09 2870.01 35.11 0.211076 0.142396 -0.498510 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 305.32 460.91 1307.10 24.61 0.183713 0.129641 -0.487914 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 282.86 483.55 923.00 18.03 0.263119 0.170253 -0.521707 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 52.45 523.37 520.71 13.23 0.778881 0.442197 -0.349442 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 76.80 500.30 223.25 6.98 0.737579 0.393526 -0.325778 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 134.05 543.58 2619.56 27.36 0.638545 0.372245 -0.488411 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.66 511.87 1767.90 23.67 0.572681 0.306559 -0.453784 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 124.93 554.90 449.20 11.71 0.656812 0.393723 -0.501054 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.95 502.17 659.00 16.01 0.549801 0.285995 -0.442193 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.20 521.76 290.00 8.82 0.594855 0.327442 -0.464989 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 144.30 532.45 300.70 9.74 0.616947 0.349544 -0.476792 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.59 500.30 793.59 16.88 0.314383 0.201492 -0.545658 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.48 517.58 693.50 14.51 0.364941 0.235123 -0.567837 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.90 526.57 594.50 15.29 0.387884 0.252365 -0.579427 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 259.77 508.43 376.00 12.06 0.339243 0.217369 -0.556109 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.94 518.33 754.50 18.78 0.364082 0.235788 -0.570039 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 449.92 531.83 903.28 20.10 -0.175598 0.211503 -0.763597 0.000 0.000 0.000 0.000 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