FILEID collect Mon Mar 9 1 4.00 11/25/10 07:49:29 2010sl0004 SITEID Southampton TITLE /home/ccd/2010sl0004 CHEM C13 H8 F3 N1 CELL 12.8476 3.7474 21.5262 90.0000 97.2912 90.0000 1028.001 CELLSD 0.0008 0.0002 0.0014 0.0000 0.0027 0.0000 0.108 ORT1 3.8893929e-02 -6.3107799e-02 -3.5686093e-02 ORT2 6.7666023e-02 3.1783340e-02 2.7625290e-02 ORT3 -1.1827961e-03 -2.5689782e-01 1.2184201e-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 0.60 x 0.04 x 0.03 ADPAR 314.0266 295.1296 3.1000 512 ADCOR -0.3387 -1.1952 0.0000 -0.1124 -0.6038 -0.1535 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 294.21 27.81 106.00 5.96 0.206295 0.228235 0.755175 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.48 19.05 282.00 8.65 0.197951 0.434130 0.703832 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 271.19 132.28 4155.88 46.97 0.100100 0.054165 0.536040 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 340.99 127.15 944.06 18.26 0.073642 0.270137 0.483223 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.32 115.15 392.50 11.33 0.091344 0.525361 0.421551 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.35 224.30 2103.73 31.48 0.094632 -0.236203 0.324952 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.78 228.56 1251.55 23.44 0.093863 -0.242955 0.312559 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.44 220.11 70.20 2.61 -0.000236 0.234069 0.192430 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.95 303.85 512.50 11.34 0.076015 -0.293006 0.066312 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 502.18 283.50 371.00 12.28 0.049197 0.588683 -0.143785 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 559.00 281.21 134.25 5.55 0.103550 0.730892 -0.179818 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.77 401.73 1049.90 20.21 0.194237 -0.517824 -0.175276 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.56 409.91 57.20 2.44 0.193623 -0.508870 -0.204889 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 309.48 375.68 8407.02 58.45 0.040996 -0.099220 -0.251982 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.83 369.94 218.00 7.34 0.064733 0.452443 -0.387566 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.81 2.91 283.46 7.71 0.418961 0.497072 0.892627 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.45 67.11 930.91 19.49 0.148468 0.257083 0.754638 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 236.88 33.80 237.92 9.22 -0.066288 0.233111 0.785451 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.47 6.44 151.60 6.75 -0.741455 0.236737 0.588824 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.77 30.48 49.91 2.39 -0.655395 0.196133 0.580838 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 299.10 115.63 784.70 18.79 -0.155977 0.100460 0.554164 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.53 153.81 462.07 13.11 -0.472916 0.052508 0.326689 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.57 185.84 1268.53 25.45 0.317803 0.171199 0.470236 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.21 176.54 326.00 9.99 0.275817 0.161435 0.488544 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.79 238.68 550.00 12.96 0.131243 0.046995 0.244234 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.28 247.51 7558.60 55.62 -0.382586 -0.000948 0.046203 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 444.91 235.01 662.00 15.40 -0.477766 0.015425 0.056843 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.79 221.61 214.00 7.88 -0.571989 0.038525 0.068263 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 580.04 187.93 362.56 11.02 -0.850565 0.148300 0.061372 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 619.57 169.72 130.27 6.50 -0.935501 0.197325 0.072580 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 129.86 296.00 202.53 7.56 0.522647 0.196902 0.173730 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 216.75 255.22 779.00 17.33 0.254460 0.079712 0.224619 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.08 319.47 352.30 10.64 -0.453205 0.027796 -0.224333 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 496.39 308.46 369.60 12.85 -0.547113 0.047085 -0.213978 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.15 314.41 148.00 6.25 -0.523683 0.043347 -0.227030 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 606.18 284.95 608.73 14.50 -0.827881 0.154626 -0.220427 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 612.03 278.83 198.88 5.17 -0.844725 0.161091 -0.207461 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 553.42 291.58 106.00 5.59 -0.708086 0.098163 -0.205480 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 124.89 403.12 228.20 7.71 0.614712 0.251942 -0.133195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 150.22 384.66 183.06 7.70 0.548090 0.204727 -0.107442 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 291.07 401.96 2565.00 34.05 0.180016 0.073952 -0.311520 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.95 365.14 662.30 13.44 -0.071701 0.018051 -0.270465 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 385.00 352.99 90.07 3.31 -0.164774 0.010064 -0.256681 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.93 422.83 1896.26 31.29 0.296978 0.119050 -0.334651 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 246.16 431.26 783.06 18.76 0.333112 0.136834 -0.346333 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 257.08 423.07 1514.00 24.16 0.296710 0.119172 -0.335510 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 395.09 457.60 413.40 11.16 -0.087092 0.108006 -0.562206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 422.18 445.49 319.30 9.21 -0.180280 0.098659 -0.551240 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.14 562.14 280.60 9.48 0.376667 0.293680 -0.664299 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 325.66 501.56 444.61 12.02 0.153703 0.174224 -0.608858 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.84 3.14 207.06 5.73 -0.497960 0.420919 0.892163 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 142.73 31.91 164.56 6.36 -0.320162 0.169621 0.832904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.94 134.72 88.00 3.73 -0.066039 -0.446890 0.395572 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 516.27 163.48 127.00 6.22 -0.103308 -0.726620 0.190400 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 608.45 95.05 82.76 3.82 -0.232198 -0.947983 0.262437 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.97 231.23 4060.70 44.64 -0.042927 0.100459 0.260723 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.59 194.28 210.50 7.67 -0.049066 -0.584593 0.153323 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.77 198.25 75.00 3.81 -0.039965 -0.551520 0.153195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.14 291.97 1482.60 26.75 -0.195937 0.518105 0.185452 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.85 289.02 337.30 7.60 -0.194527 0.513559 0.193651 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 233.14 339.72 555.97 13.77 -0.076916 0.296391 -0.058636 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.51 364.50 240.00 8.85 -0.145714 0.447870 -0.084946 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 273.38 410.04 2142.50 30.58 -0.093581 0.239584 -0.316095 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 324.17 382.79 77.00 3.05 -0.040326 0.060016 -0.288813 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.72 412.82 1229.60 23.71 -0.071094 -0.267610 -0.476585 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 514.55 373.77 444.00 12.39 -0.088628 -0.523246 -0.414741 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 144.85 490.33 144.00 5.92 -0.304313 0.607323 -0.382715 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 528.65 486.71 103.00 4.26 -0.195701 -0.430613 -0.701174 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 120.18 502.20 132.00 6.58 -0.344584 0.659508 -0.381856 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.53 2.99 243.46 7.24 -0.419548 -0.497322 0.892473 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 100.95 116.25 328.16 10.15 -0.373859 -0.297174 0.672446 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 195.32 125.04 441.46 13.18 -0.153877 -0.174770 0.609851 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 194.41 127.58 171.80 6.77 -0.159550 -0.173559 0.604109 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 278.53 119.40 741.95 17.73 0.090575 -0.108039 0.562957 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 305.63 110.91 225.32 6.88 0.180412 -0.102435 0.560030 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 553.62 133.51 369.61 10.63 0.827768 -0.156110 0.228923 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 561.52 134.10 159.00 6.70 0.843817 -0.162614 0.219012 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.27 223.45 892.20 19.37 -0.331250 -0.138376 0.354672 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 228.95 220.68 2204.00 33.21 -0.178070 -0.075497 0.320289 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.88 224.47 2028.10 32.01 -0.296069 -0.120514 0.341495 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 307.20 213.09 726.50 17.44 0.072105 -0.017914 0.269958 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 420.49 185.11 222.00 7.23 0.453865 -0.029465 0.233543 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.00 176.95 132.50 5.72 0.548173 -0.048930 0.223624 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 593.30 225.81 240.00 8.18 0.850819 -0.147981 -0.051394 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.02 316.00 342.50 11.37 -0.547601 -0.205301 0.116784 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 96.09 316.92 259.00 9.79 -0.613865 -0.252117 0.139704 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.76 272.09 6614.52 58.42 0.382305 0.001182 -0.039856 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 455.86 266.07 760.50 17.35 0.478120 -0.015230 -0.049950 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.91 399.32 248.80 8.25 -0.523141 -0.196004 -0.165284 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 260.71 383.64 1121.20 22.74 -0.255210 -0.079881 -0.224092 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 299.41 378.29 514.50 12.99 -0.133094 -0.048394 -0.249388 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 337.41 370.12 162.00 4.85 -0.005436 -0.025950 -0.263534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.67 368.64 4814.64 49.26 0.086211 -0.020088 -0.286690 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 484.64 346.13 491.80 12.54 0.473293 -0.050313 -0.317217 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 260.54 472.17 1046.06 22.98 -0.318636 -0.171792 -0.470860 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 232.96 478.19 359.49 12.24 -0.395546 -0.201129 -0.455182 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 316.23 460.51 416.66 11.66 -0.151832 -0.124987 -0.499571 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 274.91 469.17 280.60 9.46 -0.276968 -0.158094 -0.478898 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.85 444.72 819.46 17.72 0.156192 -0.095854 -0.543309 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 444.65 441.14 170.00 5.99 0.251199 -0.101252 -0.554970 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 51.87 524.86 74.50 3.85 -0.779626 -0.444448 -0.353454 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.31 560.80 573.71 13.74 -0.151930 -0.251951 -0.745240 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.59 546.51 241.80 9.53 0.072697 -0.225488 -0.775132 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.83 547.96 260.30 7.97 0.069430 -0.227384 -0.777449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 485.27 541.46 254.00 8.98 0.260247 -0.236095 -0.798209 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.52 2.64 229.26 6.99 0.497221 -0.419238 0.893136 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 356.44 15.85 143.50 5.95 0.203400 0.406919 0.721192 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 344.96 127.77 666.00 14.99 0.072316 0.281564 0.477413 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 416.91 109.54 319.48 10.74 0.094895 0.506274 0.445475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.48 225.28 1256.72 23.16 0.095129 -0.239831 0.322794 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.62 231.52 674.77 14.11 0.095295 -0.252602 0.305464 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.82 226.47 57.96 2.20 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