FILEID collect Tue Oct 17 1 4.00 06/19/08 19:59:34 2008lsh006 SITEID Southampton TITLE /diska/2008lsh006 CHEM C8 H8 Cl1 N1 O1 CELL 6.5757 9.6978 12.3874 90.0000 90.0000 90.0000 789.942 CELLSD 0.0002 0.0004 0.0004 0.0000 0.0000 0.0000 0.048 ORT1 3.3348795e-02 5.6222990e-02 -6.5296827e-02 ORT2 8.8095539e-03 8.4662192e-02 4.5867501e-02 ORT3 1.4804806e-01 -1.7702397e-02 1.1979206e-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 CutFragment DNSMET ? CCOLOR Colourless CSIZE 0.4 x 0.2 x 0.1 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 1.62 2.37 122.45 4.71 0.496482 -0.417548 0.893557 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 442.93 42.43 792.84 17.71 0.178414 0.615638 0.573335 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 499.99 44.55 283.00 9.39 0.200176 0.749513 0.501016 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.15 1.93 161.80 7.00 0.230670 0.667083 0.638131 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.22 3.96 188.30 7.37 0.228584 0.668840 0.633009 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 552.17 42.00 187.91 7.22 0.234106 0.859312 0.444264 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 349.61 92.20 3522.50 33.54 0.110922 0.328339 0.564198 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 347.85 89.21 1176.50 21.72 0.114650 0.325839 0.573168 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 432.93 154.23 1189.00 23.27 0.058589 0.516664 0.310298 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.42 131.98 500.23 12.38 0.068673 0.436310 0.409974 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.54 165.30 1561.80 26.64 0.076056 0.636878 0.226313 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 601.67 164.81 1321.52 24.42 0.182498 0.906157 0.103514 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 38.59 220.93 3287.00 34.05 0.339219 -0.625419 0.439264 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.44 246.01 1904.85 22.30 0.163911 -0.415072 0.307075 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.10 227.01 9410.10 67.61 0.090605 -0.230623 0.316834 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.82 175.50 1359.12 23.16 0.126891 -0.193246 0.473489 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.10 223.20 11449 76.06 0.006951 0.401648 0.126874 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.11 237.85 1375.00 24.68 0.046526 0.604405 0.005333 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 529.22 249.21 709.50 16.73 0.077317 0.691008 -0.062347 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.41 316.40 2477.50 31.91 0.275318 -0.643366 0.155770 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 33.57 304.38 1633.50 20.73 0.345152 -0.715468 0.221772 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 168.24 283.23 68.90 2.67 0.140056 -0.416398 0.182817 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 224.40 326.87 1108.00 20.77 0.080036 -0.308481 -0.006427 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.07 273.19 6139.10 49.92 -0.012345 0.261314 -0.001877 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.67 316.39 195.00 6.43 0.004568 0.337284 -0.177861 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 496.62 308.53 3901.41 38.20 0.047498 0.548667 -0.211946 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 610.41 261.97 133.00 5.57 0.160778 0.856723 -0.158980 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 71.29 373.27 440.00 12.21 0.310008 -0.701220 0.004400 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 31.74 370.02 605.69 14.30 0.367055 -0.764739 0.047399 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.50 392.81 159.00 7.88 0.203884 -0.543165 -0.133049 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.22 378.22 512.38 13.11 0.112636 -0.363190 -0.162104 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 315.22 398.52 12331 78.13 0.057172 -0.102310 -0.324374 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.47 371.27 372.32 9.75 0.031615 0.274983 -0.345837 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 495.26 369.57 2740.25 32.02 0.070680 0.477334 -0.389673 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 118.84 464.89 625.66 14.64 0.309661 -0.653226 -0.288241 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 143.79 421.23 420.50 12.26 0.239806 -0.583505 -0.201279 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.50 418.51 1854.68 31.41 0.111008 0.438288 -0.526532 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 547.34 479.99 1627.20 23.38 0.201990 0.486133 -0.690523 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 82.56 521.28 1069.91 17.48 0.405441 -0.730594 -0.379389 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.23 551.77 1107.50 23.00 0.365863 -0.609610 -0.523355 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 263.04 547.00 217.00 7.39 0.266363 -0.347027 -0.643482 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 615.22 522.80 2286.43 30.69 0.294391 0.591941 -0.784834 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.08 3.72 143.51 4.63 0.420104 0.496183 0.891493 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.41 1.33 215.00 7.10 -0.534637 0.221095 0.701366 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 526.54 69.79 355.00 10.74 -0.798291 0.190463 0.414030 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 526.34 73.94 173.00 7.91 -0.796295 0.186358 0.404875 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.24 101.85 291.44 9.76 0.275600 0.264285 0.694487 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 340.26 97.44 5256.10 44.99 -0.296392 0.106670 0.561054 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 310.95 134.15 1256.12 22.79 -0.172557 0.076869 0.496526 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 353.74 155.35 209.80 7.80 -0.281481 0.045339 0.394870 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 353.16 153.50 134.00 4.54 -0.281557 0.047056 0.400667 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.06 93.53 903.12 18.45 -0.628872 0.127815 0.438090 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.28 153.77 435.10 11.59 -0.594764 0.072884 0.279575 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 82.13 203.18 2700.50 37.22 0.522957 0.278057 0.467206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 106.31 247.12 1957.00 30.17 0.523043 0.231466 0.334730 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 307.44 189.22 13068 81.93 -0.100997 0.032339 0.344526 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 415.10 246.02 3251.50 41.78 -0.378225 -0.000968 0.055766 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 393.14 203.45 485.50 12.15 -0.354516 0.011044 0.211049 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.40 196.75 2208.63 33.00 -0.549490 0.040696 0.161518 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 510.23 232.33 389.25 11.26 -0.658891 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172.07 374.14 6029.60 50.72 0.488503 0.168189 -0.097153 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 235.76 395.87 12663 77.37 0.336534 0.111815 -0.230864 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.79 362.40 442.50 9.95 0.365130 0.107792 -0.108103 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.23 364.25 362.50 11.00 0.362724 0.107371 -0.115322 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 308.58 355.41 5066.00 50.84 0.081314 0.026484 -0.185560 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 275.33 376.94 905.00 16.44 0.205089 0.062393 -0.217084 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 276.04 378.04 729.00 16.33 0.203933 0.062725 -0.221215 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 554.80 343.06 2225.42 33.44 -0.659488 0.111168 -0.349163 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 546.64 411.70 989.42 21.27 -0.562875 0.141743 -0.528586 0.000 0.000 0.000 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