FILEID collect Tue Oct 17 1 4.00 10/03/08 18:00:23 2008src1017 SITEID Southampton TITLE /diska/2008src1017 CHEM C10H22N2O2Si2 CELL 10.6069 10.7107 10.7782 83.0576 64.1918 88.7507 1093.615 CELLSD 0.0012 0.0013 0.0015 0.0068 0.0061 0.0086 0.244 ORT1 2.6030629e-02 -3.7129653e-03 7.9356737e-02 ORT2 -5.7466312e-02 7.5654187e-02 3.2288295e-02 ORT3 -8.4657538e-02 -5.6095939e-02 5.9844293e-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 0.14 x 0.08 x 0.02 ADPAR 305.0363 285.0314 3.2000 512 ADCOR -0.5406 0.3167 0.0000 -0.0835 -0.4391 -0.0352 BRAVAIS Triclinic P REF1K 0 0 0 0.000 0.000 0.000 0.000 46.09 82.39 98.50 4.16 0.336979 -0.393141 0.718576 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.79 164.97 509.50 8.79 0.151733 -0.258208 0.481280 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.92 157.04 615.00 11.83 0.147534 -0.228879 0.497007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.18 160.94 466.68 8.07 0.149233 -0.242716 0.489158 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.91 170.84 411.50 8.88 0.155141 -0.279426 0.469386 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 157.21 167.72 181.50 3.14 0.151964 -0.265378 0.475004 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.74 228.58 1265.50 18.81 0.095580 -0.267308 0.283978 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 184.31 230.17 591.50 9.61 0.096765 -0.272760 0.280407 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.80 230.85 193.00 4.62 0.069335 -0.204879 0.256659 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.73 241.69 1707.00 15.01 0.009064 0.449381 -0.004340 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.07 243.01 1075.00 8.81 0.009502 0.451621 -0.009542 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.15 325.51 5170.50 34.17 0.065079 -0.265304 -0.048265 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.46 309.53 1277.00 19.08 0.025342 -0.130336 -0.041201 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 334.16 296.15 12922 65.87 -0.006930 0.073171 -0.063715 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.88 304.25 2709.54 17.06 -0.008137 0.151063 -0.117648 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 395.61 308.19 1824.49 21.77 -0.004173 0.237763 -0.159121 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 589.75 278.24 114.00 4.06 0.112743 0.736916 -0.219632 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 142.75 367.53 202.80 5.25 0.175586 -0.502125 -0.093414 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.57 356.11 6586.62 37.06 0.092986 -0.325252 -0.129112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.30 371.92 4152.44 30.15 0.071656 -0.235333 -0.215659 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 260.04 340.37 1159.00 8.82 0.044744 -0.183729 -0.128852 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 270.85 412.55 1713.73 20.33 0.094450 -0.213840 -0.352577 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.94 355.83 666.00 5.65 0.091524 -0.321464 -0.129637 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.91 401.53 594.00 10.75 0.108700 -0.301682 -0.285123 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.86 333.00 327.00 7.19 0.046704 -0.199571 -0.097920 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.37 380.75 5030.80 28.48 0.040849 0.210220 -0.388025 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.75 383.81 958.00 5.25 0.042479 0.197170 -0.393892 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 383.36 345.94 1886.60 14.44 0.011415 0.164130 -0.263135 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.40 348.08 1906.60 16.67 0.012528 0.156382 -0.267859 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 150.98 444.80 204.50 7.40 0.228370 -0.526974 -0.314762 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 404.13 413.87 79.50 2.63 0.068651 0.154992 -0.472659 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 507.94 452.40 145.00 5.10 0.146852 0.382389 -0.625839 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 144.66 558.16 177.00 7.23 0.356884 -0.567298 -0.567361 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.17 552.82 139.00 3.48 0.236097 -0.043277 -0.763559 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.28 550.09 107.00 3.48 0.231801 -0.016367 -0.765018 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 572.65 564.20 134.00 4.90 0.298872 0.411152 -0.857864 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.71 57.26 181.00 6.93 -0.338171 0.126898 0.596917 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 485.36 61.99 123.50 5.10 -0.665636 0.141806 0.440362 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 197.86 146.04 133.00 4.90 0.138573 0.123521 0.505300 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 264.82 148.35 241.00 6.38 -0.035851 0.068893 0.447376 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 325.78 153.04 113.50 2.52 -0.199055 0.038030 0.378553 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 133.14 243.83 1586.33 18.34 0.411075 0.155270 0.279105 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 204.88 208.05 2195.00 16.67 0.194176 0.082172 0.328935 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.16 210.91 1050.50 17.01 0.202009 0.082798 0.321950 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 332.44 227.10 1568.50 19.12 -0.141167 -0.004224 0.154461 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 389.40 216.38 1206.84 18.13 -0.313772 -0.002907 0.130040 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.86 249.34 2475.64 22.74 -0.475974 0.014740 -0.039296 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 533.95 204.09 291.60 8.24 -0.683988 0.073525 0.026716 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.33 182.92 275.00 6.25 -0.532987 0.035847 0.155694 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 493.87 175.99 159.50 6.72 -0.615893 0.057658 0.142613 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 532.20 197.92 253.67 9.35 -0.684850 0.074352 0.045377 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 459.74 179.97 239.00 6.14 -0.531457 0.036647 0.165660 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.51 287.02 841.63 11.93 0.519906 0.195156 0.175782 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 148.15 299.85 265.93 6.51 0.434164 0.139657 0.101778 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.09 258.25 175.50 5.33 0.322152 0.101092 0.202466 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 216.37 321.59 641.00 12.30 0.284980 0.071492 -0.027574 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.44 281.62 27221 88.37 -0.182011 -0.012873 -0.049286 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 438.43 309.39 2536.50 24.62 -0.354816 0.009452 -0.199720 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.78 301.16 2202.12 21.93 -0.448017 0.023532 -0.201241 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 547.17 261.38 678.00 8.86 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0.000 356.19 454.03 161.50 5.33 0.011914 0.110660 -0.539563 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.78 452.29 179.00 4.96 -0.010181 0.107965 -0.541239 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 382.57 416.38 194.00 4.84 -0.093235 0.068683 -0.463173 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.02 563.64 219.00 6.36 0.537426 0.350568 -0.594571 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 253.08 560.27 673.70 15.45 0.334235 0.283178 -0.682257 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.95 565.88 142.33 3.69 -0.169711 0.260439 -0.834029 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.35 566.36 237.97 6.14 -0.165597 0.260685 -0.834220 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.43 38.02 213.75 7.28 -0.237116 0.058790 0.760313 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.52 130.90 108.00 4.40 -0.208575 0.288380 0.584121 0.000 0.000 0.000 0.000 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