FILEID collect Tue Oct 17 1 4.00 07/18/08 15:27:34 2008lsh050 SITEID Southampton TITLE /diska/2008lsh050 CHEM C8 H9 N1 O2 CELL 7.6655 9.2544 10.5957 90.0000 90.0000 90.0000 751.655 CELLSD 0.0003 0.0002 0.0003 0.0000 0.0000 0.0000 0.040 ORT1 4.7091243e-02 2.3241453e-02 8.5670355e-02 ORT2 -1.1056994e-01 -3.5655398e-02 3.9228228e-02 ORT3 5.0768242e-02 -9.9213296e-02 5.9710432e-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 Plate DNSMET ? CCOLOR Colourless CSIZE 0.7 x 0.6 x 0.4 ADPAR 314.0582 295.9576 3.0000 512 ADCOR -0.3364 -1.2864 0.0000 0.0331 -0.6194 -0.2122 BRAVAIS Orthorhombic P REF1K 0 0 0 0.000 0.000 0.000 0.000 116.40 74.22 1820.72 22.38 0.310439 -0.283166 0.759276 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 113.59 18.31 1650.89 24.00 0.363653 -0.218087 0.864420 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.46 19.11 14430 73.23 0.199707 0.401811 0.716814 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.31 9.79 1363.10 24.18 0.211629 0.562715 0.671199 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.47 66.71 75.86 3.62 0.140387 0.496489 0.566639 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 496.89 61.32 602.33 14.11 0.180493 0.736060 0.468313 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.59 46.62 551.51 13.06 0.208085 0.789410 0.474514 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.86 163.45 4520.10 39.80 0.252593 -0.409876 0.556801 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.86 144.80 161.61 6.26 0.145128 -0.143458 0.553198 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 296.89 115.02 20128 103 0.102868 0.150513 0.559315 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 372.03 161.58 4305.88 41.98 0.038840 0.331146 0.357597 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.67 117.33 1294.51 24.88 0.081698 0.411569 0.462774 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 477.37 114.13 1312.00 24.61 0.116645 0.662914 0.365828 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 536.25 144.72 1552.16 18.48 0.133516 0.784297 0.221137 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 560.39 91.54 452.30 11.08 0.195208 0.860085 0.325305 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 57.00 191.08 4413.10 38.71 0.319968 -0.557507 0.507962 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 107.56 240.35 5470.00 46.04 0.230904 -0.512734 0.352916 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.30 233.32 8459.62 60.07 -0.005340 0.219823 0.153682 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.56 199.09 8250.19 61.26 0.017106 0.405654 0.207545 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.77 195.76 1131.00 22.23 0.042410 0.556888 0.162016 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 516.07 191.73 165.00 4.57 0.086354 0.706389 0.115010 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 577.99 223.47 1616.85 24.36 0.132665 0.822142 -0.030242 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 579.74 185.66 898.37 17.53 0.149406 0.851792 0.070103 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 101.07 311.39 4429.70 45.34 0.242914 -0.598151 0.153901 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 395.51 299.99 18320 94.01 -0.009313 0.258303 -0.096410 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 444.70 267.89 12021 76.10 0.008539 0.444418 -0.042295 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 497.68 266.96 3496.54 32.91 0.045995 0.594214 -0.087763 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 497.73 300.26 507.25 14.86 0.046732 0.560490 -0.187896 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 557.39 266.23 1467.74 25.28 0.102585 0.742024 -0.133592 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 42.63 345.02 2714.59 28.05 0.341736 -0.731575 0.105398 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 563.29 410.96 2289.81 26.03 0.155840 0.604102 -0.532570 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 560.29 372.81 2054.80 24.99 0.129472 0.640080 -0.432597 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 558.46 336.75 1287.00 22.14 0.112258 0.675003 -0.333483 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 78.12 465.33 1981.87 26.63 0.362126 -0.728345 -0.244047 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 28.49 425.30 296.08 9.04 0.400408 -0.795264 -0.092904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 27.74 426.29 205.17 5.76 0.402028 -0.796714 -0.094667 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.22 460.42 3131.88 34.65 0.235018 -0.523175 -0.345185 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.26 461.12 7213.27 55.56 0.153590 -0.295908 -0.447063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.45 500.90 11844 73.91 0.237918 -0.434625 -0.495639 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 308.71 426.59 4956.25 45.82 0.088406 -0.146812 -0.398674 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 395.70 432.34 9088.62 65.24 0.078597 0.114853 -0.494962 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.64 475.41 562.45 13.14 0.140545 0.227620 -0.640266 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 506.42 483.30 3382.32 36.58 0.177635 0.378410 -0.685322 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 566.70 451.89 2764.50 30.69 0.190963 0.565116 -0.632051 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 569.63 497.21 654.50 14.44 0.235195 0.520212 -0.731348 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.55 519.57 1160.03 19.53 0.495465 -0.847399 -0.286488 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 125.61 505.86 395.00 9.84 0.341603 -0.649791 -0.395112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.12 505.58 15083 72.26 0.170946 -0.071312 -0.643270 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.97 567.09 847.83 18.37 0.264420 0.207773 -0.840063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 58.90 71.07 577.00 14.93 0.400080 0.383241 0.776378 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 17.87 70.48 211.77 6.62 0.475253 0.434582 0.779948 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.71 2.18 186.97 5.70 0.417094 0.496859 0.893700 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.65 68.23 5567.75 44.05 0.238131 0.296683 0.766678 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 168.27 64.08 2297.16 27.22 0.146753 0.261502 0.762026 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 96.67 70.39 1926.90 29.16 0.321648 0.337350 0.771729 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 335.29 44.33 10165 68.53 -0.327858 0.171533 0.685953 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.24 32.57 3155.00 34.23 -0.553270 0.183656 0.624851 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.35 60.78 794.70 17.34 -0.746400 0.183547 0.464188 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 567.44 50.50 1539.58 18.91 -0.886456 0.236295 0.408568 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 597.95 82.05 119.00 4.12 -0.933517 0.233375 0.305131 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.58 117.60 3398.03 30.47 0.434047 0.334026 0.677637 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 48.10 161.18 1200.23 16.81 0.537473 0.344773 0.583522 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 33.46 118.67 775.00 15.81 0.510133 0.386319 0.682144 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 85.61 158.74 709.50 16.34 0.460617 0.292152 0.578341 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 208.24 102.62 1217.68 22.55 0.090007 0.182655 0.657176 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 446.87 144.51 2300.81 27.60 -0.562795 0.072835 0.321298 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 444.86 107.16 726.60 17.20 -0.583598 0.107290 0.421180 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.33 142.87 1901.22 25.93 -0.701893 0.106640 0.265308 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.74 103.53 1390.00 17.87 -0.725465 0.140994 0.365052 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 593.53 127.07 759.55 15.48 -0.909372 0.196878 0.205138 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 595.02 84.33 135.75 4.31 -0.927658 0.229186 0.303252 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 61.86 199.76 903.00 17.34 0.558673 0.309855 0.484207 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 22.07 203.93 234.75 6.79 0.634258 0.368330 0.487534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 142.33 225.06 6297.22 53.48 0.415299 0.183225 0.374662 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 109.23 230.38 2536.13 30.73 0.497728 0.230311 0.379818 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.45 219.62 1608.13 28.35 0.330338 0.142211 0.369277 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 98.53 196.04 1312.74 24.23 0.480045 0.256584 0.478482 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 181.63 250.85 40343 133 0.345696 0.123604 0.270222 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 231.96 207.54 61518 172 0.152307 0.078504 0.359433 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.07 213.71 15631 86.26 0.242838 0.107442 0.364548 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.63 244.60 15007 84.20 0.258619 0.088752 0.265217 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.44 223.72 233715 335 -0.214875 -0.001067 0.189070 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.78 219.44 33213 130 -0.434416 0.012092 0.128269 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 427.67 250.49 9250.25 62.98 -0.411720 0.002764 0.028984 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.62 179.79 950.25 19.04 -0.536733 0.045668 0.221632 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.23 179.14 2302.59 33.83 -0.676771 0.080735 0.166664 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.40 213.50 1130.50 19.66 -0.652620 0.063396 0.067331 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 559.64 178.20 104.41 4.03 -0.814922 0.133454 0.108939 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 151.19 257.07 27831 102 0.430647 0.164522 0.275170 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.74 338.85 255403 352 0.194939 0.044833 -0.088799 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.90 323.44 272215 362 -0.195084 -0.004799 -0.160069 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 405.39 287.32 211862 303 -0.303543 -0.008404 -0.065572 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 534.19 323.58 2865.00 32.95 -0.630326 0.084341 -0.282112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 531.48 289.79 2709.00 31.53 -0.658290 0.076219 -0.182412 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.49 322.41 1022.00 20.91 -0.414351 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0.000 509.03 361.90 5859.65 47.81 -0.523397 0.077022 -0.376161 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.38 400.31 380.94 8.91 -0.409374 0.083259 -0.468172 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 541.46 411.74 1450.00 22.56 -0.550207 0.136892 -0.526597 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 567.38 371.44 3001.63 34.72 -0.658192 0.135765 -0.432024 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 52.02 460.53 661.55 14.32 0.770173 0.392304 -0.204127 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.14 453.42 2351.24 28.19 0.536659 0.235921 -0.318785 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 92.18 447.37 84.00 2.84 0.698026 0.329259 -0.214325 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 261.85 421.29 12555 75.23 0.281327 0.112809 -0.333595 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 202.78 441.54 5378.74 44.66 0.454273 0.188819 -0.323397 0.000 0.000 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