FILEID collect Mon Mar 9 1 4.00 12/13/10 12:21:54 2010sl0010 SITEID Southampton TITLE /diska/2010sl0010 CHEM C13 H8 F3 N CELL 6.5932 7.4090 21.4824 90.0000 90.0000 90.0000 1049.394 CELLSD 0.0003 0.0005 0.0015 0.0000 0.0000 0.0000 0.113 ORT1 -2.5529935e-02 -1.2754423e-01 1.3121636e-02 ORT2 1.2272943e-02 3.6540371e-02 4.4822249e-02 ORT3 -1.4926580e-01 2.4819179e-02 1.4410971e-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 Slab DNSMET ? CCOLOR Colourless CSIZE 0.26 x 0.14 x 0.05 ADPAR 314.0266 295.1296 4.3000 512 ADCOR -0.3387 -1.1952 0.0000 -0.1124 -0.6038 -0.1535 BRAVAIS Orthorhombic P REF1K 0 0 0 0.000 0.000 0.000 0.000 1.18 0.44 1105.05 22.51 0.499031 -0.417184 0.896358 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 192.15 57.04 241.50 7.58 0.244526 -0.078185 0.764762 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.72 60.48 65.07 2.68 0.247118 -0.098935 0.760898 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 195.48 54.41 111.36 5.08 0.244206 -0.066419 0.768413 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.57 58.29 180.90 5.76 0.245678 -0.086380 0.763501 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 195.48 166.41 210.00 7.10 0.142074 -0.205854 0.502421 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.03 149.09 227.72 7.75 0.049623 0.366835 0.381707 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 340.54 200.59 133.00 5.89 0.013059 0.192235 0.273835 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.53 238.54 2992.37 33.33 -0.005764 0.306134 0.103398 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.08 191.50 159.00 6.99 0.028479 0.470217 0.206258 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.54 284.94 581.30 15.32 0.159428 -0.453374 0.186778 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.18 303.10 1719.00 31.01 0.074316 -0.288740 0.067558 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.48 260.61 2331.00 34.07 0.078085 -0.258561 0.207173 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.24 279.14 3284.11 41.96 -0.010793 0.282951 -0.033064 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.12 359.83 690.93 17.27 0.163844 -0.485496 -0.053833 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.54 381.37 99.90 5.40 0.175462 -0.497922 -0.119176 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 226.47 357.87 1024.06 21.44 0.093821 -0.332027 -0.108069 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.35 405.96 210.30 8.70 0.131591 -0.373251 -0.251139 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 275.72 394.79 689.04 17.45 0.077581 -0.220181 -0.273765 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 274.31 346.79 604.95 17.10 0.043409 -0.180371 -0.124572 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 329.31 439.42 616.56 13.93 0.094979 -0.095934 -0.456670 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 329.86 439.80 372.52 8.85 0.095231 -0.094605 -0.458233 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.26 433.92 310.50 9.57 0.082192 0.135150 -0.507001 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 269.79 33.02 65.17 2.74 -0.156415 0.212416 0.764222 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.39 152.32 79.50 3.88 0.254854 0.181792 0.555327 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 377.22 159.30 259.14 8.28 -0.348758 0.040459 0.356101 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.35 151.54 95.00 4.09 -0.459922 0.053130 0.338786 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 184.67 193.78 216.50 9.76 0.269712 0.138581 0.433771 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.02 198.43 119.57 6.00 -0.472401 0.025532 0.182441 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.14 230.05 265.72 10.33 -0.526231 0.026449 0.056449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 241.31 327.45 1388.30 25.46 0.260685 0.062919 -0.028317 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 197.70 253.65 545.50 16.84 0.306323 0.102431 0.246165 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.46 349.25 103.75 5.24 0.473723 0.156428 -0.023361 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 269.32 362.46 1519.08 25.95 0.210627 0.057030 -0.168388 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 226.45 399.12 438.00 15.12 0.365321 0.124462 -0.232409 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 199.98 389.13 315.50 11.04 0.429050 0.145077 -0.173808 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 309.00 397.43 829.00 17.96 0.121241 0.059770 -0.316972 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 420.83 360.30 1459.11 27.93 -0.268902 0.022843 -0.310743 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.54 536.53 113.00 5.98 -0.307314 0.237278 -0.794438 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.11 3.92 1000.53 41.17 -0.494680 0.418011 0.891426 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 131.29 218.52 91.00 4.59 -0.200661 0.434945 0.398254 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 224.03 233.60 773.83 20.87 -0.076129 0.207950 0.285167 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.15 177.56 771.24 17.95 -0.100247 0.130366 0.448433 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 548.64 175.70 47.21 2.60 -0.124496 -0.792418 0.123876 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.64 306.01 484.50 13.50 -0.162510 0.474093 0.122856 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.20 252.67 237.01 11.13 -0.130244 0.363149 0.266872 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.15 327.51 1659.13 29.99 -0.074394 0.293313 -0.016929 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 204.78 295.69 1204.96 23.35 -0.094262 0.333011 0.108808 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.50 273.94 361.39 11.26 -0.043052 0.176037 0.133691 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.48 254.62 3291.13 41.49 0.010324 -0.279120 0.055497 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.66 298.17 3043.00 40.81 0.005632 -0.303975 -0.107111 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 248.96 372.04 2395.95 34.24 -0.081098 0.279795 -0.175923 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 204.21 408.73 641.70 15.36 -0.156478 0.431496 -0.235492 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 391.81 358.15 139.00 5.24 -0.014206 -0.180625 -0.278866 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.93 390.61 277.75 10.30 -0.055868 -0.316691 -0.420446 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 279.86 464.72 142.58 5.22 -0.149371 0.260382 -0.472754 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 280.50 464.89 273.35 9.74 -0.149176 0.258678 -0.473883 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.87 555.56 256.03 5.80 -0.237925 0.049329 -0.764388 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.29 4.21 330.01 8.47 -0.421527 -0.496438 0.890765 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.13 164.73 99.00 6.03 -0.365961 -0.223519 0.543173 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.75 208.78 901.00 19.04 -0.080329 -0.054192 0.331786 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 331.92 246.16 267.25 8.82 0.113482 0.004373 0.140053 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 374.97 189.82 1488.65 26.87 0.311716 -0.016983 0.269460 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.55 263.97 446.82 13.95 -0.398304 -0.140903 0.239625 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.89 282.08 274.77 10.50 -0.393783 -0.128348 0.176525 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.62 312.26 159.75 8.38 -0.465408 -0.155639 0.098511 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 238.91 260.63 1596.47 27.19 -0.195768 -0.055063 0.187282 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 235.40 310.46 1426.53 27.02 -0.260844 -0.063048 0.031866 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.27 251.95 157.87 5.65 0.527795 -0.025791 -0.018291 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.27 404.81 601.00 17.45 -0.268112 -0.096974 -0.288667 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.94 351.70 138.00 7.62 -0.322385 -0.088598 -0.090496 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.79 349.64 341.60 10.63 0.389360 -0.033768 -0.307404 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.76 446.85 114.77 4.56 -0.313928 -0.144872 -0.400597 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 313.43 495.23 100.50 4.06 -0.184618 -0.170495 -0.582323 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 311.92 495.94 64.20 2.83 -0.189369 -0.172078 -0.582514 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.05 0.42 1027.91 22.29 0.499532 -0.417286 0.896227 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 192.87 56.84 1102.50 22.37 0.244199 -0.076122 0.764765 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 370.46 145.04 264.46 9.48 0.052906 0.341834 0.403512 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.57 172.76 357.96 12.92 0.146171 -0.232732 0.489657 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.35 199.96 147.00 7.16 0.013634 0.189124 0.277057 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.06 238.00 3104.33 41.37 -0.005828 0.305221 0.105681 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.26 276.61 637.37 16.27 0.158187 -0.442844 0.211227 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 224.24 310.47 1789.25 30.99 0.075148 -0.293259 0.043004 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.74 265.78 2375.09 35.31 0.079863 -0.269448 0.192518 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.89 282.32 3147.42 40.16 -0.010749 0.281483 -0.043865 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.86 369.36 590.00 16.38 0.163580 -0.480970 -0.087306 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 226.33 357.73 1131.37 23.89 0.094066 -0.332242 -0.107565 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.78 407.57 175.91 7.98 0.130777 -0.367610 -0.258593 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 277.93 395.58 671.66 16.82 0.076796 -0.214126 -0.278583 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 275.52 347.76 481.10 13.99 0.043138 -0.177564 -0.128992 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 220.30 465.91 149.00 6.97 0.198252 -0.422304 -0.409691 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 323.47 439.53 888.50 21.01 0.097211 -0.113551 -0.451256 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.16 427.08 456.00 13.57 0.076699 0.172424 -0.496194 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 503.32 423.42 209.43 8.71 0.116675 0.436324 -0.541740 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.61 483.40 129.00 7.21 0.155977 0.257611 -0.667583 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.46 0.08 892.83 16.22 0.417901 0.500374 0.896644 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.77 79.68 137.20 6.47 0.140493 0.234841 0.723809 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 286.29 31.54 301.00 12.10 -0.203083 0.205378 0.754342 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 15.73 127.53 51.08 2.61 0.553831 0.406335 0.664405 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.59 144.30 249.43 10.64 0.223105 0.177985 0.571212 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.86 163.98 378.50 13.45 -0.370353 0.037079 0.333325 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.73 152.12 197.50 8.63 -0.460500 0.052515 0.336826 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.86 157.91 142.36 6.63 -0.414813 0.044187 0.336144 0.000 0.000 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