FILEID collect Tue Oct 17 1 4.00 11/03/08 11:26:53 2008lsh105 SITEID Southampton TITLE /diska/2008lsh105 CHEM C9 H11 N1 O2 CELL 5.3929 8.6541 15.6207 90.0000 90.0000 90.0000 729.029 CELLSD 0.0001 0.0002 0.0004 0.0000 0.0000 0.0000 0.029 ORT1 3.6237194e-03 -8.3586593e-02 4.4271598e-02 ORT2 8.5574512e-02 7.1660123e-02 4.0691714e-02 ORT3 -1.6451672e-01 3.5433412e-02 2.2141236e-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 CutRod DNSMET ? CCOLOR Colourless CSIZE 0.5 x 0.2 x 0.1 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 0.000 347.42 50.90 3539.61 38.78 0.161125 0.357066 0.660444 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 310.03 19.40 1336.00 21.91 0.211160 0.279461 0.758852 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.54 39.03 16490 83.53 0.173223 0.474997 0.643530 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 487.94 8.25 1228.19 23.03 0.234707 0.735157 0.589833 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.48 23.54 287.50 9.21 0.206618 0.667126 0.592164 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.72 157.92 788.23 18.34 0.316020 -0.493214 0.586061 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.01 156.19 483.25 13.03 0.317887 -0.492420 0.590409 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 109.62 122.37 4688.43 43.67 0.280935 -0.360794 0.657171 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 313.77 115.09 968.50 22.78 0.095416 0.201661 0.543687 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 377.87 124.77 2522.02 35.65 0.073944 0.383274 0.452349 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.61 122.79 1088.45 23.23 0.081144 0.484998 0.418645 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.26 122.13 557.00 11.88 0.081717 0.484521 0.420766 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 529.85 88.04 357.10 12.28 0.176026 0.798744 0.368685 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 530.52 146.94 355.00 10.90 0.127881 0.770788 0.221921 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 478.27 102.52 171.00 6.60 0.128989 0.672504 0.394045 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 554.34 142.46 4693.63 42.86 0.151601 0.825179 0.208101 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 604.51 127.51 927.50 18.06 0.207669 0.929543 0.193199 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 578.66 137.51 329.67 10.58 0.177040 0.876930 0.195207 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 32.83 181.26 897.37 21.01 0.358356 -0.588918 0.540039 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 31.97 179.40 476.50 11.78 0.360269 -0.588189 0.544741 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.29 171.07 3340.39 40.91 0.157191 -0.250874 0.501743 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 141.65 210.32 278.00 9.38 0.188403 -0.398366 0.417255 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.44 228.58 43943 151 -0.001790 0.318044 0.138047 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.53 176.35 4656.76 49.09 0.034303 0.442635 0.269708 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.09 217.40 2131.71 32.08 0.032661 0.542160 0.096889 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 481.80 223.54 1738.54 27.07 0.044447 0.593358 0.057622 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 600.96 173.65 758.44 17.79 0.177639 0.900606 0.082255 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 40.13 267.88 1402.87 25.16 0.331691 -0.671052 0.316031 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.96 306.23 29304 122 0.080396 -0.305182 0.065787 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.24 329.70 10785 66.45 0.127581 -0.417504 0.024527 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 427.95 271.06 2068.71 29.92 0.000218 0.391853 -0.035507 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.64 298.94 15206 83.65 0.024703 0.482036 -0.159751 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 529.27 326.22 3719.50 40.23 0.080946 0.616034 -0.286103 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 540.78 259.24 2874.33 33.20 0.087195 0.710562 -0.100317 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 588.43 273.46 5214.34 43.64 0.136003 0.803771 -0.175151 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 13.83 411.84 2341.41 32.70 0.412213 -0.810872 -0.044886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 52.58 376.85 1769.39 26.72 0.338841 -0.734843 0.011637 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 51.68 375.95 1285.00 23.29 0.339743 -0.735817 0.014848 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 123.70 387.53 248.50 9.32 0.241755 -0.607307 -0.085578 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.37 406.14 5501.83 45.98 0.164298 -0.453950 -0.214531 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.08 404.59 158615 271 0.049773 0.042605 -0.388661 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 352.13 338.06 1026.63 19.72 0.002183 0.077624 -0.174798 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.57 338.74 7730.25 57.58 0.014580 0.325155 -0.250167 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 487.34 370.86 4919.52 45.57 0.065593 0.454977 -0.387828 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 540.06 339.65 2483.00 29.79 0.095592 0.628473 -0.330880 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 616.14 350.48 2169.50 28.87 0.178722 0.786403 -0.396218 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 563.57 406.52 1281.00 17.26 0.153509 0.610607 -0.521045 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 34.97 432.58 1346.39 20.17 0.394997 -0.787894 -0.117062 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.03 445.16 2777.16 35.01 0.216760 -0.511429 -0.306718 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.43 451.33 3685.06 37.00 0.164833 -0.368551 -0.388768 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 307.96 463.39 25987 113 0.130975 -0.177046 -0.496627 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 517.33 446.72 2811.96 31.95 0.147742 0.449100 -0.603925 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 617.70 495.76 1163.20 23.74 0.272415 0.628692 -0.732671 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 21.35 498.22 185.02 7.92 0.457912 -0.821953 -0.258988 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 141.02 551.25 2301.00 27.56 0.372827 -0.625308 -0.512445 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.99 511.03 866.27 18.60 0.301374 -0.564847 -0.455463 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.21 528.90 2486.10 28.66 0.240198 -0.333450 -0.607460 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 317.15 540.19 3391.95 34.56 0.229202 -0.199822 -0.683637 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 538.18 558.47 7375.58 44.20 0.281193 0.379257 -0.842395 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 563.99 537.13 1127.10 21.25 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30.71 2900.17 35.73 -0.349681 0.188198 0.710275 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.66 27.91 741.00 16.50 -0.345213 0.192302 0.718131 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 340.40 32.15 1596.66 25.45 -0.352214 0.186078 0.706113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.85 2.62 171.53 7.49 -0.479552 0.219197 0.722257 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.81 4.12 116.00 5.07 -0.481166 0.217263 0.718466 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 506.62 56.84 4074.79 38.68 -0.760222 0.191369 0.466865 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.97 77.39 3109.47 33.01 -0.640784 0.145670 0.475776 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.34 35.58 1836.66 23.75 -0.731565 0.205375 0.531902 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 535.04 3.36 614.50 14.33 -0.834560 0.262507 0.542782 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 37.85 133.48 4748.84 43.92 0.520630 0.371819 0.649611 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 64.30 144.48 136.33 7.65 0.484771 0.329156 0.619017 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 9.20 117.15 84.36 3.80 0.549754 0.419084 0.688248 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 118.89 150.39 513.00 13.06 0.376372 0.250007 0.586927 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.38 167.37 1395.31 25.41 0.115305 0.107510 0.479015 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.50 128.33 11543 73.83 -0.405476 0.070927 0.433440 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.08 107.58 6354.11 50.98 -0.533561 0.100577 0.442192 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.54 161.16 4539.01 42.21 -0.640630 0.079431 0.238292 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 517.13 127.24 783.21 17.13 -0.751503 0.132472 0.287458 0.000 0.000 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