FILEID collect Tue Oct 17 1 4.00 09/30/07 19:51:24 2007may0018 SITEID Southampton TITLE /diska/2007may0018 CHEM C9 H10 N2 CELL 7.1627 9.8821 10.9251 90.0000 90.0000 90.0000 773.306 CELLSD 0.0003 0.0004 0.0005 0.0000 0.0000 0.0000 0.057 ORT1 4.0205355e-02 1.6812462e-02 8.6451091e-02 ORT2 -2.2962518e-02 -9.7626416e-02 2.0063948e-02 ORT3 1.3194359e-01 -2.2113252e-02 -2.2851273e-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 Block DNSMET ? CCOLOR Colourless CSIZE 0.3 x 0.1 x 0.1 ADPAR 313.8879 296.3129 3.0000 512 ADCOR -0.3555 -1.3258 0.0000 0.0533 -0.6169 -0.2040 BRAVAIS Orthorhombic P REF1K 0 0 0 0.000 0.000 0.000 0.000 3.21 2.80 966.11 52.75 0.494468 -0.414495 0.893627 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 145.43 130.04 178.00 10.82 0.229403 -0.286866 0.625740 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 551.56 136.66 132.50 6.09 0.153204 0.822194 0.225900 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 5.85 179.46 251.65 8.13 0.398523 -0.631712 0.551438 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.88 247.70 375.00 13.41 0.185758 -0.453808 0.314054 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.00 234.01 2580.30 34.23 -0.004303 0.187065 0.163274 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 443.76 212.76 981.00 19.74 0.024699 0.497210 0.129225 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 434.45 190.29 532.20 16.30 0.032788 0.490962 0.206176 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 427.27 248.50 244.00 8.78 0.003426 0.413417 0.036425 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 494.49 219.18 202.50 9.63 0.055992 0.630614 0.058243 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 32.42 284.66 176.19 6.76 0.344381 -0.699611 0.276150 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.56 300.35 141.75 7.91 0.290180 -0.651066 0.210445 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.63 285.01 1276.23 24.99 0.147666 -0.431624 0.183113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 260.46 321.52 3036.20 38.93 0.042247 -0.195631 -0.025768 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 184.75 311.89 1290.00 26.03 0.122462 -0.401943 0.080665 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.75 291.52 1312.45 23.75 -0.004155 0.335185 -0.089113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.69 314.63 3387.75 42.61 0.031170 0.479266 -0.211513 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.84 275.30 1049.45 23.55 0.033950 0.546448 -0.099308 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 48.49 404.79 112.00 5.26 0.359569 -0.756068 -0.058299 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 126.42 365.20 315.05 10.89 0.224922 -0.586984 -0.023732 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 232.21 399.04 1331.45 24.98 0.117551 -0.348164 -0.235422 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.36 387.54 1499.00 28.00 0.160291 -0.464370 -0.150021 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 507.15 361.30 310.79 10.45 0.075431 0.519743 -0.372555 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 591.21 413.59 219.24 7.81 0.184458 0.665316 -0.546791 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.50 461.54 319.00 11.24 0.189840 -0.413892 -0.398282 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 526.56 496.78 66.50 2.85 0.204838 0.416206 -0.720535 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 607.42 485.20 65.00 3.14 0.254522 0.618797 -0.710517 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 97.61 499.84 84.38 4.15 0.367470 -0.701317 -0.347756 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 156.13 515.68 132.70 7.21 0.317929 -0.589556 -0.452851 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.41 516.30 116.00 4.22 0.233591 -0.366935 -0.563126 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.87 515.88 314.50 11.10 0.233432 -0.368140 -0.561587 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.25 528.28 545.66 14.73 0.216796 0.259126 -0.769220 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.27 2.24 203.39 5.78 0.417209 0.496901 0.894211 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 122.44 1.09 68.52 4.03 0.176555 0.370717 0.891682 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 421.06 78.08 66.00 3.31 -0.539688 0.131397 0.519725 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.18 49.48 307.78 9.55 -0.683948 0.181649 0.524076 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.92 130.91 2644.00 29.70 -0.357334 0.067693 0.443945 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.98 85.88 104.00 4.49 -0.384389 0.116757 0.561568 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.52 164.35 174.50 8.84 -0.627729 0.074393 0.234107 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.27 93.68 255.00 10.70 -0.672339 0.136653 0.418033 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 569.29 146.70 176.00 8.04 -0.853534 0.162204 0.181869 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.30 203.87 168.33 7.64 0.548504 0.296907 0.471743 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.44 248.22 826.83 18.35 0.464820 0.192161 0.315597 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 109.29 248.18 205.00 8.16 0.516987 0.226617 0.330810 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 296.12 205.45 3593.80 31.66 -0.047637 0.028334 0.307739 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.88 216.67 260.33 6.38 -0.253456 0.001856 0.201805 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 422.05 208.35 273.00 7.89 -0.437884 0.016911 0.165709 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.78 325.86 2654.00 36.65 0.174651 0.036950 -0.048408 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.96 268.93 410.00 12.25 0.332098 0.105645 0.205607 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.48 253.30 2004.00 31.44 -0.488740 0.016812 -0.005602 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 480.62 293.34 527.25 15.39 -0.521632 0.032711 -0.152375 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 508.81 326.66 514.30 14.13 -0.562545 0.062403 -0.273565 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.62 253.43 1308.00 19.70 -0.489021 0.016873 -0.006116 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 607.81 315.32 93.35 4.34 -0.804508 0.160177 -0.299914 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 572.74 288.31 78.00 3.85 -0.756532 0.118861 -0.205893 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.97 344.22 704.12 17.99 0.541011 0.195375 0.024799 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.63 401.06 605.00 16.76 0.589939 0.234588 -0.135590 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.49 341.46 113.00 8.29 0.465756 0.151925 0.003581 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.18 346.75 417.06 12.37 0.346796 0.096819 -0.060297 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.66 398.63 293.01 10.72 0.406568 0.139643 -0.210335 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143.00 6.92 -0.323782 0.212247 -0.754145 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.29 2.95 304.19 8.56 -0.496416 0.418018 0.893168 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 181.19 66.21 139.00 7.40 -0.246060 0.115814 0.752510 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.15 14.79 57.00 2.27 -0.205744 -0.404634 0.725705 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 347.17 18.01 57.00 2.65 -0.202893 -0.381055 0.727402 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 478.23 53.54 267.21 7.66 -0.179922 -0.696493 0.508020 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.29 151.64 298.11 9.41 -0.231365 0.346601 0.578578 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 427.31 133.34 304.24 8.03 -0.075413 -0.518040 0.374223 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 62.13 188.88 113.00 5.16 -0.312602 0.544392 0.512671 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 145.07 203.72 334.50 10.05 -0.186337 0.381884 0.434132 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.39 209.95 77.00 3.75 -0.143025 0.312509 0.396885 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.26 185.92 2789.83 36.67 -0.032133 -0.471170 0.228000 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 399.21 241.75 1404.85 24.98 0.004387 -0.334551 0.086689 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.93 235.04 1178.37 23.74 -0.032451 -0.553041 0.034135 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.16 310.35 1479.20 26.07 -0.162249 0.475416 0.112564 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.58 296.45 3615.73 43.74 -0.041769 0.189928 0.061943 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.00 257.84 1494.40 25.56 -0.117902 0.343826 0.247294 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.29 262.87 1272.75 24.57 -0.022241 -0.510013 -0.045411 0.000 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244.40 8.83 0.549010 0.385773 0.638501 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 382.40 135.76 3215.50 33.40 -0.386918 0.063147 0.418457 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.84 84.20 257.80 10.54 -0.368165 0.119010 0.572122 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 436.48 86.21 109.75 5.79 -0.575378 0.126642 0.482766 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 489.69 105.43 205.99 6.64 -0.698608 0.132569 0.373807 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 578.93 162.40 262.50 9.31 -0.864389 0.161209 0.132257 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 70.82 198.00 254.50 8.33 0.538460 0.296862 0.486109 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.83 234.00 903.00 19.78 0.438134 0.188669 0.353560 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 109.54 247.86 340.00 10.97 0.516021 0.226603 0.331441 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.93 234.42 71.43 3.11 0.084032 0.037112 0.248518 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 289.94 206.78 8193.00 68.53 -0.026608 0.031272 0.309764 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.73 212.77 318.31 8.40 -0.238139 0.004047 0.220529 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.77 216.82 406.00 13.87 -0.449620 0.015224 0.132887 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.14 174.40 337.97 12.38 -0.637424 0.071487 0.198959 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.02 330.01 164.00 7.30 0.464281 0.152134 0.041689 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.60 324.13 3540.00 42.45 0.176429 0.037313 -0.041670 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.93 263.70 413.00 14.22 0.323536 0.104901 0.220838 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.71 251.48 1933.75 29.89 -0.488367 0.016450 0.000883 0.000 0.000 0.000 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175.74 549.69 325.25 10.61 0.553460 0.338064 -0.550117 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 503.86 514.86 135.50 6.07 -0.338354 0.211721 -0.751164 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.74 2.48 354.59 9.78 -0.496585 0.416593 0.893769 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.04 23.14 599.00 14.26 -0.293732 0.069766 0.836464 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.85 14.07 363.60 12.75 -0.206427 -0.406933 0.726429 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 355.74 13.50 315.60 10.41 -0.207179 -0.407017 0.727631 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 394.00 77.72 176.50 6.74 -0.126816 -0.466400 0.551344 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.25 47.67 425.85 13.57 -0.182521 -0.680136 0.530411 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.06 154.55 408.34 13.12 -0.232782 0.355639 0.572183 0.000 0.000 0.000 0.000 REF1K 0 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