FILEID collect Tue Oct 17 1 4.00 02/17/09 17:17:31 2009src0169 SITEID Southampton TITLE /diska/2009src0169 CHEM C8H14INO2SI CELL 8.4342 7.2543 9.6610 90.0000 103.0794 90.0000 575.766 CELLSD 0.0003 0.0002 0.0003 0.0000 0.0017 0.0000 0.032 ORT1 -5.4097927e-02 1.6535576e-02 -1.0260108e-01 ORT2 1.0898269e-01 6.3996161e-03 -2.4047576e-02 ORT3 -1.4417465e-03 -1.3670252e-01 -1.3536419e-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 Block DNSMET ? CCOLOR Pale Yellow CSIZE 0.18 x 0.16 x 0.04 ADPAR 305.2109 285.4906 3.5000 512 ADCOR -0.5233 0.2677 0.0000 0.2699 -0.4823 0.1592 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 45.96 73.79 5130.18 31.59 0.342935 -0.382459 0.735792 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 96.25 72.98 935.00 9.91 0.286351 -0.282782 0.724467 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 98.27 68.67 940.00 13.33 0.287502 -0.273189 0.732468 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.81 24.89 113.00 4.41 0.257264 -0.064238 0.788320 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 279.51 83.87 53.50 2.03 0.119863 0.142598 0.596264 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 562.58 31.95 2865.20 27.65 0.206736 0.824359 0.422076 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 596.47 38.96 717.40 13.46 0.220884 0.880278 0.371732 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 82.09 133.50 5398.95 42.48 0.261833 -0.388503 0.597817 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.43 128.37 354.00 9.70 0.204949 -0.274242 0.588313 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 323.57 127.92 17972 88.87 0.059794 0.216900 0.448810 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 436.98 141.01 16421 83.07 0.052792 0.503705 0.298039 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.37 157.21 574.00 12.13 0.029114 0.330245 0.318140 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.65 120.55 2272.00 27.02 0.092483 0.645768 0.293676 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.53 87.66 629.26 12.76 0.148463 0.769819 0.319283 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 615.28 144.48 515.71 11.76 0.164522 0.873093 0.112107 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 20.37 252.34 2822.87 28.28 0.310185 -0.640371 0.325820 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 158.19 242.37 22487 101 0.124857 -0.351236 0.266141 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.74 222.48 10977 65.23 0.078776 -0.213988 0.288776 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 526.02 252.00 9860.00 64.32 0.057081 0.626273 -0.099630 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 503.63 203.17 431.00 12.20 0.051393 0.616002 0.058774 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.97 197.91 240.00 6.78 0.022132 0.485857 0.127643 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 581.90 231.59 3417.00 31.16 0.106245 0.758841 -0.086137 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 558.04 180.56 1084.20 20.03 0.100778 0.748355 0.070967 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 594.27 199.07 249.00 8.20 0.124563 0.805119 -0.009042 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 70.60 257.22 7164.93 49.50 0.239176 -0.556434 0.284214 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 39.13 326.68 1754.40 20.63 0.294787 -0.675307 0.113167 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 115.71 253.59 3065.00 27.43 0.177648 -0.460688 0.264635 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 208.16 264.53 339.00 7.68 0.068135 -0.249356 0.158022 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 224.21 263.91 182.50 4.72 0.052836 -0.205796 0.145443 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.45 263.53 2656.00 24.88 -0.013026 0.243579 -0.005424 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 475.39 261.12 10212 63.80 0.021481 0.498294 -0.084304 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 497.77 299.63 2617.00 29.49 0.039981 0.516262 -0.215227 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.17 325.53 8700.93 46.95 0.107295 0.659374 -0.334654 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 546.87 293.39 396.00 9.12 0.076319 0.634690 -0.231579 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 432.41 379.90 20938 97.47 0.045731 0.266092 -0.398883 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 495.79 417.99 13349 73.12 0.107259 0.389691 -0.537282 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 21.59 439.28 1993.77 22.21 0.378169 -0.762962 -0.168529 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 37.01 487.86 481.60 9.86 0.397373 -0.750822 -0.300231 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.02 422.42 185.24 5.62 0.181807 -0.461262 -0.281481 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 318.92 464.55 1041.45 11.99 0.130928 -0.120755 -0.534275 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 587.31 439.28 310.00 7.94 0.186909 0.571062 -0.619882 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 588.66 438.61 395.00 9.69 0.187385 0.574492 -0.618727 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 42.23 532.27 1741.20 18.68 0.430946 -0.746918 -0.404020 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.80 546.04 3466.74 30.14 0.314529 -0.493457 -0.582831 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.94 563.27 1634.73 18.48 0.393465 -0.630934 -0.543230 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.81 523.20 475.00 11.64 0.345362 -0.618807 -0.465351 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 208.74 567.04 6365.31 38.67 0.320197 -0.436951 -0.653203 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.23 545.85 380.37 9.32 0.267397 -0.339354 -0.651719 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 569.84 518.98 2281.87 21.96 0.249716 0.451816 -0.779010 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 90.73 50.82 2670.41 14.09 0.266343 0.309868 0.769327 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 87.63 55.53 1032.33 11.26 0.278501 0.309430 0.761252 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 97.22 78.31 652.50 7.21 0.287482 0.281172 0.713323 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 99.77 75.35 460.50 9.41 0.278452 0.280636 0.718541 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.83 34.52 3196.89 21.14 -0.309636 0.156142 0.660904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.93 64.75 149.00 6.24 -0.285427 0.122104 0.596899 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.45 74.45 5750.87 38.39 -0.501811 0.108215 0.485325 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 513.89 27.71 276.14 7.58 -0.734888 0.186354 0.483419 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 4.29 110.06 3785.93 30.41 0.501798 0.372043 0.670217 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 27.73 146.05 375.80 9.05 0.506816 0.325058 0.586490 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.76 110.09 309.00 7.72 0.032847 0.131156 0.578266 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.40 138.51 17683 81.81 -0.304021 0.044250 0.385500 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 507.32 154.25 5128.00 42.99 -0.659406 0.078038 0.189729 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.15 121.71 1350.50 18.76 -0.594140 0.080611 0.314529 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 588.11 145.00 1298.00 16.26 -0.825883 0.141996 0.135453 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 102.82 175.03 2708.74 27.39 0.397355 0.214404 0.487187 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.78 178.88 18694 95.59 -0.400492 0.018877 0.222395 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.42 206.62 745.37 16.26 -0.476951 0.018203 0.102801 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 546.77 171.40 1345.98 15.95 -0.731678 0.096145 0.105691 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 562.12 225.10 1313.50 17.09 -0.724914 0.090184 -0.053142 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.90 295.74 3388.04 33.54 0.574107 0.228272 0.168910 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 46.55 327.86 3985.42 35.10 0.663648 0.284772 0.104400 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 36.99 272.12 214.50 7.39 0.631988 0.287108 0.263799 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 166.31 269.01 226.00 6.63 0.360514 0.113869 0.180453 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.11 300.04 51484 167 0.208419 0.045925 0.020716 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 200.55 299.84 5877.93 43.02 0.305845 0.080184 0.056092 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.49 250.89 1712.00 23.49 0.174493 0.047985 0.179869 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 470.48 297.39 812.00 10.64 -0.450750 0.022138 -0.187879 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 575.67 268.93 1325.00 15.93 -0.716391 0.098587 -0.183167 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 53.93 412.56 3779.00 34.90 0.701742 0.318384 -0.131244 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 53.93 374.21 298.50 8.70 0.682215 0.294859 -0.028863 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.99 375.81 128.50 4.12 0.439338 0.146754 -0.146571 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 206.08 340.95 24919 107 0.329706 0.090565 -0.075587 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.60 339.71 2063.00 21.51 0.223225 0.054922 -0.111097 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 282.49 334.00 1834.80 25.72 0.114532 0.027232 -0.130117 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.59 357.08 147.43 4.00 -0.105307 0.017449 -0.280326 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.97 386.33 4248.00 33.86 -0.337581 0.062999 -0.436241 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 541.34 352.79 6194.00 47.60 -0.564096 0.092476 -0.390814 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 562.41 379.08 1705.00 19.67 -0.582825 0.124084 -0.468861 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 107.21 458.87 3365.70 32.35 0.622947 0.290776 -0.304056 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 147.06 495.37 1965.73 22.95 0.553653 0.285536 -0.435462 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.05 464.08 1938.00 22.91 0.496427 0.230356 -0.383355 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 259.53 489.56 1937.33 19.29 0.291168 0.188788 -0.539380 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.01 457.62 26850 85.81 -0.061023 0.113647 -0.569111 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 532.81 440.08 4976.10 28.78 -0.453499 0.149537 -0.605722 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 91.06 548.81 2797.43 26.92 0.667576 0.397628 -0.491349 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 7.06 539.52 1005.60 11.88 0.798072 0.474463 -0.382013 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.48 86.61 5850.89 34.40 -0.306813 0.353989 0.704534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 20.71 83.92 217.00 5.96 -0.366331 0.440762 0.720451 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 125.33 79.73 791.00 10.65 -0.249468 0.229262 0.700214 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 239.03 5.44 176.00 6.61 -0.227982 -0.117839 0.784817 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 202.49 8.53 75.00 2.46 -0.248663 -0.028720 0.801069 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.07 57.60 72.00 2.55 -0.174177 -0.053508 0.688001 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 287.82 54.92 120.00 4.39 -0.146940 -0.191700 0.653199 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 384.74 78.19 11221 60.54 -0.101105 -0.419024 0.510771 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 464.26 82.53 6964.00 42.62 -0.113013 -0.606193 0.416219 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 523.80 59.42 1772.42 22.91 -0.161254 -0.742848 0.404757 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 582.78 22.72 424.62 11.23 -0.226183 -0.861444 0.419509 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 616.83 51.41 103.34 3.52 -0.224492 -0.909810 0.324612 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 226.43 121.21 1657.00 18.19 -0.118538 0.036094 0.548522 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 342.86 139.03 17979 77.04 -0.045827 -0.258737 0.400670 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.20 148.73 1655.00 18.76 -0.044201 -0.475838 0.286452 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.92 148.52 144.50 4.68 -0.035897 -0.304438 0.354835 0.000 0.000 0.000 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