FILEID collect Tue Oct 17 1 4.00 03/11/09 08:49:14 2009src0289 SITEID Southampton TITLE /diska/2009src0289 CHEM C13H13Cl1N4O6Si1 CELL 10.2948 12.6066 14.3449 90.0000 109.0102 90.0000 1760.179 CELLSD 0.0003 0.0004 0.0004 0.0000 0.0017 0.0000 0.092 ORT1 5.8299606e-02 -5.9440267e-02 -1.0284964e-02 ORT2 8.4290684e-02 3.7646663e-02 4.2000944e-02 ORT3 -7.9664521e-03 -3.6663928e-02 5.9800912e-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 Fragment DNSMET ? CCOLOR Colourless CSIZE 0.12 x 0.1 x 0.06 ADPAR 314.0186 296.1418 3.2000 512 ADCOR -0.3410 -1.3068 0.0000 0.0509 -0.6257 -0.2237 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 0.95 2.97 129.91 4.39 0.497037 -0.419089 0.892503 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.79 3.48 168.59 5.40 0.496880 -0.419991 0.891721 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.08 50.40 531.41 14.21 0.273530 -0.125147 0.788779 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 276.94 2.87 393.25 12.15 0.246659 0.204150 0.815698 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 436.42 59.27 88.00 4.99 0.156762 0.590484 0.544795 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 215.52 162.71 103.40 4.35 0.123271 -0.144051 0.500592 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.39 156.07 452.90 14.89 0.044041 0.304324 0.385206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.43 98.53 338.00 12.81 0.103864 0.468595 0.494108 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 437.15 123.43 232.50 9.68 0.088164 0.551922 0.388969 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.84 146.78 226.42 10.06 0.085865 0.632985 0.285071 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 516.32 108.65 101.00 4.26 0.147178 0.758953 0.335009 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 145.59 247.45 1384.00 26.05 0.173636 -0.433132 0.308061 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.30 225.22 404.00 13.19 0.167700 -0.388261 0.367387 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 129.28 217.13 162.00 6.64 0.204268 -0.436480 0.405508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 477.87 233.28 124.00 5.64 0.037560 0.573311 0.032451 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 509.48 225.79 184.50 7.34 0.065498 0.662970 0.024310 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 113.44 262.39 467.87 16.34 0.219575 -0.523767 0.286871 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 220.97 285.46 181.50 5.79 0.074075 -0.275089 0.128617 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.23 277.86 4121.16 44.68 -0.013468 0.163816 0.013402 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.60 300.22 1791.85 28.28 -0.010212 0.242814 -0.091724 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.85 279.89 1118.00 20.01 -0.010820 0.285214 -0.032705 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 430.44 302.53 1186.30 21.72 0.002761 0.364588 -0.137116 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 424.02 323.30 657.50 16.16 0.005404 0.321795 -0.196490 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 508.74 278.85 581.02 15.19 0.054947 0.611853 -0.132042 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 494.96 322.31 305.50 12.58 0.049113 0.529745 -0.251161 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.00 255.03 230.29 8.24 0.027031 0.533508 -0.026939 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 129.06 409.10 86.77 4.53 0.249921 -0.608609 -0.151659 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.60 394.96 442.00 13.90 0.123222 -0.369210 -0.214354 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 195.32 413.13 340.00 12.50 0.169767 -0.456428 -0.235630 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 301.08 337.27 366.20 9.27 0.020126 -0.086004 -0.119555 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 326.96 381.24 318.50 8.63 0.037206 -0.048606 -0.284096 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.46 405.26 136.00 5.09 0.050809 0.030026 -0.387221 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 405.92 386.91 2392.00 35.34 0.036877 0.194719 -0.374695 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.98 344.20 995.00 21.04 0.012011 0.279684 -0.256110 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 411.86 365.14 257.50 8.75 0.022311 0.237235 -0.314816 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.22 369.45 189.75 8.38 0.042515 0.358022 -0.360431 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.97 418.50 3635.54 43.43 0.114539 -0.295857 -0.318722 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 220.45 462.90 410.00 12.85 0.193766 -0.420032 -0.399926 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.84 416.57 500.00 14.93 0.148638 0.568229 -0.541887 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 289.24 518.93 264.00 10.62 0.212958 -0.265031 -0.610761 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.61 4.69 547.91 8.89 0.420015 0.495206 0.890019 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.58 19.55 1157.00 22.83 -0.425954 0.198242 0.707021 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 86.21 87.53 102.03 4.63 0.366101 0.336946 0.739310 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.66 142.37 193.08 8.47 0.157222 0.153785 0.563901 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 65.29 197.41 110.00 5.51 0.548986 0.305399 0.489224 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 88.82 167.96 61.66 3.22 0.465303 0.282883 0.554790 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 199.19 210.00 466.18 12.31 0.248785 0.113649 0.378872 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 306.11 167.40 552.50 14.16 -0.121667 0.049250 0.409949 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 413.93 235.58 173.00 6.29 -0.385768 0.001643 0.090362 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.68 218.32 139.00 6.59 -0.570065 0.038844 0.083431 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 32.90 278.49 83.13 4.14 0.693388 0.343831 0.291571 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.98 281.78 150.29 6.36 0.404925 0.135016 0.184402 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.24 284.40 169.00 6.92 0.515897 0.199173 0.212807 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 107.25 312.95 83.00 4.36 0.586455 0.233744 0.144854 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.63 319.16 590.00 14.36 0.244360 0.057260 -0.001252 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.61 322.75 391.62 11.26 0.362321 0.102550 0.027969 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.29 254.91 472.00 13.25 0.329477 0.113082 0.252097 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.56 298.88 1276.39 20.29 -0.176817 -0.012218 -0.066350 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.88 278.97 490.25 11.92 -0.305213 -0.009353 -0.035793 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 485.28 287.84 1279.00 25.70 -0.539896 0.035529 -0.139774 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.03 269.16 264.19 8.01 -0.552778 0.034060 -0.081005 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.64 379.24 95.62 4.41 0.502610 0.177355 -0.107219 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.82 342.27 286.50 7.18 0.197766 0.046387 -0.099226 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.73 373.48 336.00 11.27 0.387700 0.120807 -0.136039 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.33 397.55 235.00 9.22 0.341458 0.114611 -0.233859 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.99 371.41 180.00 6.47 -0.205735 0.024613 -0.326992 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 475.37 413.14 455.00 14.01 -0.372573 0.088763 -0.497804 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 125.73 444.35 182.81 8.02 0.631785 0.282755 -0.243084 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.27 427.39 1497.00 26.96 0.408399 0.159306 -0.300550 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.08 481.29 162.32 7.04 0.134595 0.145967 -0.560435 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.39 486.24 3025.00 40.40 -0.044907 0.142287 -0.626026 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.16 454.43 385.50 12.12 -0.112749 0.104054 -0.557595 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 501.44 422.44 106.59 4.82 -0.434245 0.113949 -0.536175 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 602.35 426.30 68.85 3.50 -0.675068 0.203486 -0.580101 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 316.24 565.41 54.00 3.24 0.215416 0.265109 -0.732690 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 3.35 3.00 963.98 50.36 -0.494458 0.414956 0.892755 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 96.19 21.87 141.41 7.09 -0.379052 0.259952 0.861474 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 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