FILEID collect Tue Oct 17 1 4.00 04/21/07 16:51:47 2007jmw0010 SITEID Southampton TITLE /home/diska/2007jmw0010 CHEM CC10 H13 N3 O2 CELL 8.1461 5.9730 9.5815 90.0000 100.9396 90.0000 457.732 CELLSD 0.0003 0.0002 0.0003 0.0000 0.0019 0.0000 0.027 ORT1 1.1657061e-01 2.0243834e-02 -1.7797702e-02 ORT2 -4.6459320e-02 6.6069247e-02 -9.5549133e-02 ORT3 4.6488728e-03 1.5265954e-01 4.3712655e-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 CutPlate DNSMET ? CCOLOR Colourless CSIZE 0.3 x 0.1 x 0.01 ADPAR 304.7102 285.5928 3.0000 512 ADCOR -0.5728 0.2568 0.0000 -0.0090 -0.4447 -0.0581 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 147.00 37.09 514.82 11.38 0.265924 -0.128005 0.776694 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 148.73 40.85 222.50 6.87 0.260757 -0.128596 0.768892 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 395.94 67.26 1818.00 20.92 0.113854 0.457129 0.525174 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 436.90 67.36 1435.00 21.08 0.120383 0.555125 0.481636 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 524.35 63.84 500.00 12.11 0.158940 0.745780 0.394837 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.00 66.81 564.00 12.13 0.134757 0.650261 0.437318 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 572.96 60.76 710.00 15.22 0.190165 0.837931 0.349920 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 582.38 75.41 110.00 4.06 0.184776 0.849503 0.307398 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 44.57 95.79 11539 51.39 0.330155 -0.411570 0.692054 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 34.87 85.74 186.50 5.93 0.348040 -0.416470 0.714596 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 121.96 106.67 3197.13 30.45 0.232051 -0.268827 0.643625 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 143.66 129.15 348.80 8.44 0.191611 -0.248038 0.581091 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 121.42 169.98 22503 82.71 0.193025 -0.349163 0.490650 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.19 137.76 266.55 7.28 0.065586 0.570056 0.280334 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 49.92 223.69 1116.72 19.11 0.270108 -0.557123 0.386272 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 122.30 226.41 7402.00 49.36 0.171810 -0.414377 0.337374 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.87 239.88 187.50 5.05 0.104151 -0.303464 0.259620 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 186.55 227.57 3923.00 30.65 0.094875 -0.262589 0.287549 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.49 247.98 217.00 3.47 -0.012454 0.198594 0.064279 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 481.54 215.38 185.00 5.51 0.033414 0.556646 0.044164 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.90 246.04 226.00 7.04 0.015674 0.483075 -0.028862 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 86.80 341.01 923.13 16.88 0.233024 -0.597965 0.035167 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 7.50 346.25 902.87 13.33 0.344134 -0.736549 0.083734 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 42.20 375.16 241.21 9.13 0.309575 -0.699893 -0.021098 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.99 336.78 5673.80 41.48 0.145012 -0.452026 -0.012711 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.13 333.87 404.00 6.70 0.078666 -0.300694 -0.061851 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 276.66 393.16 17729 84.62 0.072242 -0.181632 -0.302229 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.74 358.78 7032.57 50.90 0.053974 0.415547 -0.372682 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.20 379.99 182.50 5.96 0.054508 0.325224 -0.414198 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 464.89 351.49 200.82 6.04 0.040817 0.382711 -0.341652 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.65 339.40 171.00 4.81 0.028558 0.365939 -0.298920 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 567.52 374.24 853.84 11.10 0.125618 0.600216 -0.459331 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 76.54 475.02 200.00 5.45 0.338538 -0.680768 -0.310366 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 150.98 462.23 1988.32 19.72 0.245078 -0.532803 -0.358436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.09 417.91 323.50 8.49 0.200930 -0.508661 -0.244624 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.59 472.65 562.80 12.09 0.134245 0.133188 -0.625194 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.92 420.73 163.00 6.28 0.103746 0.361328 -0.538911 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 466.29 434.47 104.00 3.67 0.107874 0.300598 -0.563265 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 603.61 451.94 2611.60 26.91 0.209618 0.591103 -0.651246 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 75.99 521.02 145.66 5.56 0.382268 -0.688952 -0.414976 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.44 544.45 189.16 6.37 0.314925 -0.502244 -0.572421 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 142.89 511.56 117.00 4.84 0.305479 -0.563386 -0.466806 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 219.54 534.87 2772.46 27.52 0.270255 -0.403141 -0.598507 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 34.52 21.33 2602.31 26.89 -0.392715 0.335590 0.833541 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 33.87 21.73 647.01 8.24 -0.393114 0.337257 0.832953 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.94 48.76 99.67 3.43 -0.239287 0.103371 0.746943 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 271.11 74.95 697.00 14.25 -0.133778 -0.131672 0.624091 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.83 68.29 1274.50 18.21 -0.125177 -0.600357 0.457985 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 74.55 134.45 2306.00 24.25 -0.270306 0.403246 0.598496 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 397.72 129.15 6040.00 45.91 -0.053622 -0.415805 0.371259 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.59 166.64 219.88 4.69 -0.022482 -0.294336 0.302875 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 67.79 231.05 2229.00 22.68 -0.244199 0.531975 0.357304 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.79 215.66 20527 89.36 -0.071784 0.180681 0.301412 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.09 263.25 550.57 13.87 -0.336331 0.679336 0.306886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 151.69 329.18 5730.27 38.75 -0.144465 0.450986 0.012074 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.20 266.49 839.86 15.06 -0.146367 0.420146 0.209610 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.49 278.95 189.84 4.28 -0.109094 0.358860 0.146813 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.17 274.81 255.34 5.75 -0.101078 0.338075 0.153618 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.91 263.48 374.00 7.55 -0.006701 -0.427732 -0.067707 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 28.63 403.51 1090.43 14.60 -0.343604 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0.000 0.000 180.44 426.74 269.20 5.55 -0.180382 0.451109 -0.297306 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.37 426.58 147.80 4.11 -0.186299 0.465093 -0.290468 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.20 480.32 26672 103 -0.192684 0.348062 -0.491042 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 198.04 434.91 6694.69 50.16 -0.171608 0.413726 -0.337823 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 269.53 418.99 122.50 3.18 -0.101051 0.220688 -0.368076 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.42 526.37 233.95 6.22 -0.290918 0.492345 -0.537659 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.74 571.98 164.61 5.69 -0.315478 0.405088 -0.674817 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 275.76 530.40 2935.21 29.88 -0.231715 0.267788 -0.643773 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 340.44 569.36 554.00 13.42 -0.262418 0.127028 -0.771995 0.000 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0.221445 0.012143 0.066570 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.61 195.77 2925.00 24.42 0.504347 -0.025938 0.128061 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 517.36 241.76 1845.69 20.76 0.618042 -0.051927 -0.063821 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 497.28 178.80 1808.00 17.77 0.622723 -0.058481 0.132859 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 5.40 288.36 297.45 6.88 -0.695596 -0.332351 0.238691 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.38 293.54 1476.00 12.29 -0.414548 -0.131605 0.117446 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 98.44 295.87 568.40 12.47 -0.537290 -0.203241 0.155220 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 445.00 317.28 5517.60 40.42 0.365879 -0.014792 -0.227192 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.89 271.61 4214.80 27.39 0.249601 0.012518 -0.035147 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.87 304.69 274.00 5.47 0.399599 -0.014533 -0.195971 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 37.07 353.93 459.50 9.84 -0.695425 -0.306437 0.040436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.85 351.51 4857.60 35.34 -0.404914 -0.124093 -0.080525 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 125.15 410.00 2400.78 26.04 -0.564412 -0.226246 -0.194218 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.50 347.52 1340.50 16.43 -0.272077 -0.072068 -0.118867 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.44 378.80 13216 70.99 0.227806 -0.040135 -0.385072 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 608.19 347.77 10738 55.45 0.708378 -0.147605 -0.409159 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 575.55 417.29 2639.80 25.29 0.571617 -0.160948 -0.567023 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 60.79 481.31 10735 64.02 -0.708852 -0.362101 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460.67 507.34 283.95 8.51 0.216459 -0.186814 -0.724032 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 121.29 42.86 4773.32 24.25 0.191132 0.285084 0.775596 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 124.13 41.48 1023.45 6.18 0.183361 0.283520 0.777206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 119.41 43.53 246.08 3.02 0.195965 0.286357 0.774980 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 128.88 31.87 145.50 4.48 0.161557 0.287658 0.793295 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 418.05 22.68 2057.75 23.86 -0.536325 0.165461 0.597627 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 489.85 54.59 10990 55.99 -0.679182 0.151425 0.452788 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 541.96 23.20 157.12 4.99 -0.793387 0.205945 0.462818 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 47.96 86.48 181.90 6.04 0.393435 0.331730 0.710554 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 219.91 142.66 6700.18 36.41 0.076224 0.106343 0.499329 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.74 138.97 3801.76 28.08 0.064502 0.106822 0.506781 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.30 136.46 399.00 7.50 0.049647 0.105107 0.509855 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 325.96 147.33 12391 69.83 -0.206589 0.042802 0.395124 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 324.81 98.78 13561 74.43 -0.249813 0.087446 0.521549 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 332.22 210.76 421.50 7.42 -0.159220 0.001818 0.205913 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 395.37 181.99 5869.00 43.80 -0.364108 0.014754 0.227196 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 499.16 195.03 2144.00 23.04 -0.614747 0.052438 0.085519 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.67 293.72 1409.43 15.01 0.570661 0.226874 0.174851 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 87.84 288.59 280.50 6.73 0.551863 0.216147 0.184211 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 41.08 308.29 398.50 9.14 0.655192 0.285212 0.162384 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 24.62 296.86 291.00 7.84 0.672871 0.306108 0.204487 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.46 300.87 4739.00 36.38 0.402502 0.123222 0.088474 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 204.86 276.90 1714.50 22.91 0.269527 0.071360 0.122869 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.71 256.89 4213.71 29.53 -0.252891 -0.012620 0.014649 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.07 272.53 3273.00 29.39 -0.506101 0.026272 -0.124281 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 528.33 271.11 1679.50 18.70 -0.616607 0.059476 -0.156583 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 509.22 331.04 1526.00 16.39 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0.000 67.79 231.05 2229.00 22.68 -0.244199 0.531975 0.357304 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.79 215.66 20527 89.36 -0.071784 0.180681 0.301412 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.09 263.25 550.57 13.87 -0.336331 0.679336 0.306886 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 151.69 329.18 5730.27 38.75 -0.144465 0.450986 0.012074 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.20 266.49 839.86 15.06 -0.146367 0.420146 0.209610 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.49 278.95 189.84 4.28 -0.109094 0.358860 0.146813 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.17 274.81 255.34 5.75 -0.101078 0.338075 0.153618 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.91 263.48 374.00 7.55 -0.006701 -0.427732 -0.067707 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 28.63 403.51 1090.43 14.60 -0.343604 0.735931 -0.083980 0.000 0.000 0.000 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