FILEID collect Tue Oct 17 1 4.00 03/02/09 08:51:25 2009lsh011 SITEID Southampton TITLE /diska/2009lsh011 CHEM C9 H8 N2 O1 CELL 3.8456 22.1895 9.4477 90.0000 89.9521 90.0000 806.190 CELLSD 0.0010 0.0045 0.0024 0.0000 0.0149 0.0000 0.336 ORT1 5.6416594e-02 -4.0005911e-02 4.1781645e-02 ORT2 -9.8650908e-03 -1.8436984e-02 -9.6643618e-02 ORT3 2.5233275e-01 8.2237232e-03 -1.3412936e-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 Lath DNSMET ? CCOLOR Colourless CSIZE 0.38 x 0.02 x 0.01 ADPAR 305.2109 285.4906 3.0000 512 ADCOR -0.5233 0.2677 0.0000 0.2699 -0.4823 0.1592 BRAVAIS Orthorhombic C REF1K 0 0 0 0.000 0.000 0.000 0.000 131.02 5.05 408.50 9.68 0.310734 -0.127144 0.838344 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 474.36 37.72 480.86 10.78 0.160622 0.650266 0.505635 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 500.44 41.21 430.00 9.61 0.167037 0.703121 0.469871 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 510.21 82.84 600.00 12.95 0.133070 0.705405 0.366087 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 331.32 159.75 523.00 7.71 0.031745 0.206939 0.355437 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 422.11 145.82 417.00 7.76 0.044442 0.462631 0.300859 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 455.36 147.11 573.35 7.52 0.054981 0.544220 0.262493 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.09 250.11 5435.25 24.37 0.109006 -0.328377 0.233056 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.67 212.35 8847.00 35.25 0.028816 -0.025370 0.262286 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.79 175.37 2578.89 22.09 0.016518 0.314671 0.266450 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.19 250.93 7201.00 31.32 -0.007534 0.331158 0.007902 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 373.99 173.88 1644.89 14.73 0.017422 0.311135 0.272584 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.35 239.96 630.00 6.43 -0.011000 0.201847 0.090554 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.60 222.66 1327.00 14.24 0.033778 0.560226 0.018819 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 599.14 222.88 335.00 6.17 0.122743 0.797620 -0.075533 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 540.11 214.35 261.50 6.08 0.074268 0.687729 -0.005111 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 548.20 238.98 198.50 4.66 0.075821 0.685344 -0.080330 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.66 262.10 858.50 10.93 0.150450 -0.423138 0.224489 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.09 335.71 296.50 6.68 0.241475 -0.609000 0.055657 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.40 339.79 3369.32 17.82 0.123692 -0.408031 -0.041252 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.05 351.14 390.00 6.79 0.033942 0.348175 -0.331190 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 150.54 420.21 277.50 5.57 0.207159 -0.517602 -0.248893 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.77 442.66 641.00 8.27 0.200870 -0.469603 -0.336647 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.67 455.18 3246.00 20.07 0.111697 0.102826 -0.573380 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 612.83 449.03 413.01 9.46 0.213679 0.611049 -0.646231 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.22 69.92 235.00 5.97 0.110622 0.211639 0.699245 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 216.77 65.20 394.00 7.50 -0.002362 0.178798 0.683459 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 515.88 82.21 194.00 4.97 -0.717360 0.136628 0.361503 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 165.63 161.02 1315.15 10.38 0.237021 0.147036 0.488124 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 134.54 157.93 447.00 8.86 0.306344 0.184227 0.514315 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.10 153.57 265.80 4.10 -0.305681 0.031771 0.338798 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.28 173.20 4649.60 30.68 0.321220 0.174024 0.473855 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.76 227.40 194.50 3.19 0.283730 0.104047 0.294133 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 168.18 208.64 211.50 3.33 0.288157 0.121485 0.356213 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 224.97 236.99 57980 144 0.174028 0.055160 0.227224 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.10 239.98 728.50 8.01 -0.283405 -0.009924 0.062065 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.64 247.46 1375.00 10.91 -0.220712 -0.012532 0.058096 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 79.89 303.67 1742.31 14.02 0.583064 0.231673 0.146921 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.27 262.35 3269.00 19.89 0.343712 0.109354 0.197093 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 141.80 275.77 2232.58 23.40 0.425587 0.144467 0.180127 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 485.12 281.84 750.50 11.08 -0.502754 0.028200 -0.153475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 78.86 403.92 879.00 13.58 0.653869 0.280701 -0.132372 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.58 343.21 219.43 2.85 0.408027 0.124112 -0.052663 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.91 336.85 415.00 5.68 0.389644 0.115002 -0.038640 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 336.31 361.17 19983 77.76 -0.014303 0.023488 -0.265206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.19 361.16 399.50 7.44 -0.390080 0.050254 -0.373331 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.03 338.95 311.47 5.02 -0.350100 0.025406 -0.292964 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 319.53 473.04 6213.78 38.55 0.124738 0.141182 -0.555524 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.78 456.12 2029.10 26.40 0.041486 0.114353 -0.536121 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.76 513.79 274.72 6.04 0.682525 0.372890 -0.405598 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.13 520.52 713.36 11.56 0.697913 0.388602 -0.411100 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.89 508.89 228.00 5.80 0.681715 0.367970 -0.394806 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.63 510.15 789.46 11.79 0.287870 0.212215 -0.591337 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.10 566.01 220.00 5.95 -0.208393 0.264811 -0.840567 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.96 547.26 229.47 5.43 -0.210097 0.239792 -0.805871 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 134.30 158.00 205.00 4.31 -0.184467 0.306970 0.514266 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.22 167.33 530.57 6.44 -0.054607 -0.018173 0.394977 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 146.55 225.97 1727.23 10.94 -0.142157 0.360279 0.322157 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 184.65 221.60 3542.00 33.34 -0.099092 0.262206 0.306538 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.68 169.22 1981.02 19.18 -0.023470 -0.392725 0.256316 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.85 247.14 354.00 2.88 0.012378 -0.201603 0.065797 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 368.91 226.55 635.00 6.70 0.007854 -0.245610 0.121343 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 455.47 247.20 2806.08 16.48 -0.011189 -0.460908 -0.025072 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.30 226.68 279.00 4.95 -0.013125 -0.469083 0.040008 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 568.09 181.46 212.00 4.10 -0.108112 -0.767495 0.059763 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 555.79 235.11 281.50 6.82 -0.082696 -0.704254 -0.075547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 84.13 320.47 600.00 8.52 -0.230467 0.589200 0.095738 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 555.13 257.91 525.00 10.01 -0.080169 -0.684066 -0.138326 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 538.36 299.62 280.86 5.39 -0.070186 -0.610300 -0.243252 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.30 341.93 177.89 2.68 -0.119309 0.397876 -0.052430 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.62 339.45 812.00 7.87 -0.055654 0.225618 -0.109374 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.35 16.91 577.00 8.87 -0.142358 -0.300171 0.818373 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.51 17.11 204.00 4.75 -0.063028 -0.267980 0.803715 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.88 72.34 317.00 7.04 0.765243 -0.157314 0.360774 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 540.03 76.68 186.00 3.98 0.767636 -0.154922 0.348594 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 90.83 128.43 322.00 6.70 -0.364238 -0.254335 0.606152 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.01 129.00 1384.50 19.51 -0.287214 -0.210941 0.589325 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 134.23 157.77 343.00 6.42 -0.306854 -0.184680 0.514881 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.52 128.50 588.00 10.67 -0.206912 -0.173138 0.572614 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.56 126.67 7386.44 41.79 -0.123895 -0.141634 0.557025 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 226.86 123.97 2809.73 19.19 -0.038192 -0.115946 0.541349 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 593.44 165.89 299.50 6.07 0.824095 -0.135737 0.077904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 79.97 214.46 248.45 5.45 -0.491361 -0.231653 0.395323 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 280.93 209.26 11573 62.88 0.012655 -0.022744 0.260167 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.22 187.56 830.00 10.18 0.502720 -0.028283 0.154278 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.38 229.21 422.00 6.65 0.472126 -0.013484 0.030514 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 588.12 204.70 401.50 9.96 0.790088 -0.117113 -0.018783 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 47.53 317.86 1197.00 17.16 -0.654039 -0.280681 0.131103 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 113.74 396.63 1731.40 20.48 -0.582912 -0.231530 -0.146600 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 181.13 383.80 2061.40 13.76 -0.425309 -0.144047 -0.178165 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.13 338.64 277.22 4.68 -0.412561 -0.125692 -0.035609 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.42 378.35 3984.40 36.68 -0.343535 -0.108844 -0.194238 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 272.82 370.25 47343 122 -0.174797 -0.056070 -0.231290 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.20 360.65 17170 61.52 0.103598 -0.019801 -0.291473 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.30 468.33 6772.80 40.44 -0.321200 -0.173295 -0.472000 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 275.40 462.54 1356.80 19.36 -0.235269 -0.146878 -0.489277 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 561.26 479.21 425.00 9.36 0.475172 -0.204247 -0.699436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 5.22 528.64 526.85 10.52 -0.800178 -0.467610 -0.357625 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 50.12 50.20 315.50 8.18 0.354619 -0.344761 0.779776 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 29.99 80.03 369.56 8.38 0.357656 -0.419459 0.726544 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.36 81.93 204.00 4.54 0.142251 0.053710 0.628118 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 606.38 67.84 616.00 12.58 0.205210 0.888560 0.299636 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.90 141.13 1025.32 19.61 0.360849 -0.544408 0.604026 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 40.29 121.54 224.00 5.10 0.320884 -0.453663 0.637975 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.62 157.34 398.58 7.32 0.185413 -0.307695 0.516388 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.34 105.11 443.00 10.07 0.143509 0.786637 0.264596 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 48.90 237.15 464.50 8.98 0.270689 -0.575547 0.351253 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 444.73 220.72 1175.50 13.90 0.012049 0.457571 0.063899 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.88 318.28 2507.50 13.88 0.022408 0.402399 -0.241360 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.57 273.40 315.00 4.79 0.008096 0.423063 -0.099595 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 6.68 395.36 1242.83 10.91 0.369817 -0.767880 -0.044090 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.44 391.77 448.00 7.32 0.230648 -0.584999 -0.130674 0.000 0.000 0.000 0.000 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