FILEID collect Tue Oct 17 1 4.00 06/08/07 08:16:04 2007may0003 SITEID Southampton TITLE /home/diska/2007may0003 CHEM CELL 20.4199 9.0684 13.7141 90.0000 132.0698 90.0000 1885.159 CELLSD 0.0005 0.0004 0.0003 0.0000 0.0013 0.0000 0.111 ORT1 2.7220507e-03 5.9489591e-02 -3.8352152e-02 ORT2 -9.0626208e-02 -2.2855029e-02 -3.1396508e-02 ORT3 -6.2823193e-02 3.5547359e-02 4.3629568e-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 Shard DNSMET ? CCOLOR Light Yellow CSIZE 0.08 x 0.04 x 0.1 ADPAR 304.7102 285.5928 3.0000 512 ADCOR -0.5728 0.2568 0.0000 -0.0090 -0.4447 -0.0581 BRAVAIS Orthorhombic I REF1K 0 0 0 0.000 0.000 0.000 0.000 40.73 60.54 345.11 8.89 0.373772 0.357532 0.762779 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 114.40 54.76 1739.00 16.43 0.220431 0.281671 0.755238 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.91 51.10 626.00 9.39 0.210559 0.282247 0.761449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 516.20 25.10 523.93 9.71 -0.743954 0.191857 0.486936 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.83 27.73 211.50 5.86 -0.795524 0.202655 0.451466 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 39.41 157.41 735.57 12.72 0.498453 0.303877 0.556744 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.89 128.03 1623.00 13.58 0.160240 0.154254 0.563418 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 268.69 140.83 191.50 3.72 -0.056107 0.072708 0.465131 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 388.12 157.58 12692 59.06 -0.366530 0.029945 0.304087 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 401.60 132.36 4733.00 34.49 -0.423312 0.051622 0.358614 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 473.22 153.30 11058 57.51 -0.585269 0.060069 0.227008 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 548.03 140.50 234.00 5.81 -0.755963 0.115398 0.184905 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 17.30 173.39 296.00 7.35 0.556319 0.327263 0.525889 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.27 232.10 3998.00 21.79 0.303600 0.109462 0.285452 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.20 239.41 5541.50 33.54 -0.512572 0.022213 -0.017732 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 70.37 267.00 484.00 9.59 0.564835 0.238353 0.257187 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.07 297.36 5257.17 25.88 0.348687 0.098690 0.080679 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 155.59 259.70 529.75 8.44 0.374688 0.125844 0.216957 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 362.65 260.45 3547.28 26.11 -0.194718 -0.013643 0.022194 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 17.09 365.06 596.69 11.95 0.733972 0.338296 0.026797 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 99.41 383.17 1855.60 23.85 0.601648 0.238499 -0.094714 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.00 387.71 9377.50 47.59 0.203961 0.073159 -0.276745 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.32 332.80 412.50 4.44 -0.127394 0.003071 -0.205870 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 566.91 340.47 283.36 5.63 -0.633390 0.108432 -0.371856 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 25.78 461.76 1009.00 15.99 0.760165 0.386853 -0.226497 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.90 419.29 381.20 7.11 0.464762 0.180873 -0.268985 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 243.86 473.64 1665.00 21.98 0.321045 0.178001 -0.484561 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.49 430.44 251.50 4.73 0.247622 0.117136 -0.392216 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.10 490.41 497.80 8.25 0.030634 0.154409 -0.627098 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.56 424.17 7679.78 42.19 -0.207228 0.083512 -0.513977 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.51 449.81 2316.64 19.89 -0.293134 0.125125 -0.601855 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 519.22 423.39 665.41 10.13 -0.440802 0.126369 -0.561345 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 91.64 564.64 491.50 8.86 0.664489 0.410680 -0.522072 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.91 561.70 1019.00 15.99 0.532881 0.346144 -0.592386 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.07 509.75 241.50 6.21 0.419770 0.246442 -0.533353 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.49 24.03 237.00 6.52 -0.155234 -0.296241 0.807907 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 120.26 45.42 666.43 10.97 -0.196455 -0.283851 0.771140 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 118.65 47.77 405.00 8.81 -0.202765 -0.283386 0.767218 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 354.46 67.00 2447.50 20.44 0.353724 -0.115269 0.567515 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 332.56 76.75 430.50 7.76 0.289597 -0.108509 0.566373 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.81 50.74 1026.07 16.33 0.389395 -0.132374 0.594165 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.01 79.85 195.00 4.97 0.659002 -0.125708 0.399422 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 550.08 56.47 407.50 8.93 0.797902 -0.180213 0.383422 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 36.87 108.16 1229.00 11.47 -0.441404 -0.331848 0.667988 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.97 142.02 344.32 8.15 -0.194234 -0.150973 0.532794 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.24 106.98 800.00 10.46 -0.121723 -0.166202 0.610678 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.79 154.16 407.00 7.75 -0.113517 -0.105894 0.475837 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 476.81 93.13 544.93 10.71 0.631700 -0.109499 0.377729 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 118.28 193.97 1668.20 21.56 -0.385280 -0.186201 0.429246 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 163.51 213.93 634.50 10.13 -0.304115 -0.124263 0.344619 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.83 243.89 291.00 4.83 -0.317984 -0.107956 0.251007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.62 220.21 10285 46.00 -0.183709 -0.069379 0.287319 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.81 216.11 6480.50 38.48 0.509933 -0.022786 0.059697 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 76.01 312.65 2082.60 16.34 -0.596205 -0.237565 0.124609 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.72 269.61 3575.70 26.66 0.196884 0.013778 -0.010438 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 523.68 316.73 10317 53.07 0.562260 -0.064227 -0.282531 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.99 326.82 5228.00 43.50 0.476584 -0.045174 -0.290027 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.89 292.33 1001.50 13.74 0.425185 -0.014501 -0.163218 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 180.55 339.12 193.93 3.13 -0.390659 -0.115439 -0.044904 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 196.56 341.00 6058.80 43.39 -0.352308 -0.099414 -0.066204 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.27 390.41 2132.43 23.21 -0.345929 -0.115741 -0.230838 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.49 351.52 12450 59.44 0.344926 -0.033919 -0.331659 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.03 480.53 1332.00 19.25 -0.690019 -0.348274 -0.318531 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 43.38 423.51 358.00 7.05 -0.721065 -0.337176 -0.148890 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 70.17 437.19 229.50 5.79 -0.681120 -0.313876 -0.210059 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.20 434.60 589.00 10.09 -0.561595 -0.238565 -0.267260 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 299.16 482.15 1252.80 17.59 -0.183536 -0.158960 -0.558233 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 315.69 419.00 353.50 6.24 -0.094144 -0.079810 -0.412320 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.28 423.10 196.50 3.78 0.109821 -0.075620 -0.485808 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.40 418.10 178.60 3.28 0.048237 -0.069751 -0.453897 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 570.07 434.74 366.71 8.22 0.541371 -0.170942 -0.605664 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.86 530.34 353.00 8.09 -0.681734 -0.386120 -0.440130 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.97 536.18 287.00 7.09 -0.504156 -0.306047 -0.553576 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 286.12 531.34 582.30 10.33 -0.242919 -0.228202 -0.655012 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 30.06 12.14 338.50 9.39 0.332124 0.404188 0.849293 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 89.51 78.58 124.17 3.38 0.302213 0.289539 0.715673 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 123.62 47.44 2175.00 20.32 0.191707 0.278898 0.766035 0.000 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364.07 262.62 3140.79 23.72 -0.196532 -0.013853 0.014050 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 101.89 388.18 1413.60 19.85 0.599550 0.238915 -0.111125 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 271.19 388.97 8212.50 52.49 0.193332 0.071748 -0.284654 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.19 347.78 568.33 12.50 -0.575006 0.091740 -0.378984 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 566.68 342.39 471.00 9.70 -0.631121 0.108671 -0.376679 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 40.96 480.37 1065.50 17.54 0.740551 0.384128 -0.286049 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.58 469.22 1386.50 21.42 0.354170 0.182916 -0.459210 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.23 427.05 325.50 6.02 0.274941 0.120963 -0.371783 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 341.68 494.02 1864.85 25.63 0.078968 0.161572 -0.621804 0.000 0.000 0.000 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182.50 300.25 5199.00 26.42 0.350412 0.099091 0.071375 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.07 262.62 3140.79 23.72 -0.196532 -0.013853 0.014050 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 101.89 388.18 1413.60 19.85 0.599550 0.238915 -0.111125 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 271.19 388.97 8212.50 52.49 0.193332 0.071748 -0.284654 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.19 347.78 568.33 12.50 -0.575006 0.091740 -0.378984 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 566.68 342.39 471.00 9.70 -0.631121 0.108671 -0.376679 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 40.96 480.37 1065.50 17.54 0.740551 0.384128 -0.286049 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.58 469.22 1386.50 21.42 0.354170 0.182916 -0.459210 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.23 427.05 325.50 6.02 0.274941 0.120963 -0.371783 0.000 0.000 0.000 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500.17 144.46 448.50 9.69 0.652970 -0.080664 0.223000 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.77 142.89 224.50 5.00 0.565456 -0.061584 0.267120 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 577.11 140.08 249.71 6.36 0.811865 -0.137211 0.157962 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 19.07 202.83 244.00 5.76 -0.587486 -0.316964 0.453322 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 125.91 182.19 1637.36 23.88 -0.354101 -0.181751 0.456210 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.13 203.35 469.00 6.77 -0.275463 -0.120607 0.369894 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.36 234.56 440.00 5.95 -0.308644 -0.110205 0.278848 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.12 223.16 9788.00 44.91 -0.193731 -0.071001 0.280610 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 466.07 222.74 5753.00 35.32 0.512260 -0.022252 0.037247 0.000 0.000 0.000 0.000 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258.02 431.38 155.50 2.98 -0.259902 -0.121024 -0.390332 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 304.16 482.39 1217.00 16.28 -0.170334 -0.157358 -0.563369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.78 420.74 294.50 5.65 0.072076 -0.072282 -0.468438 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 474.95 494.02 1222.50 18.64 0.263687 -0.175929 -0.702722 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.18 537.60 594.60 11.74 -0.501568 -0.306952 -0.557991 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 213.48 545.27 230.50 5.69 -0.419642 -0.287537 -0.613700 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 292.68 531.07 773.00 13.26 -0.226230 -0.225144 -0.660362 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 507.54 542.79 247.86 6.63 0.294260 -0.245558 -0.808383 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 61.10 31.04 398.00 8.70 0.356932 -0.298502 0.812905 0.000 0.000 0.000 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360.23 164.93 115.00 2.02 -0.023984 -0.284005 0.312090 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 559.82 151.82 612.00 9.86 -0.117583 -0.772634 0.144344 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 613.06 121.26 641.68 11.34 -0.177088 -0.883635 0.170095 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 112.82 237.83 1599.50 20.46 -0.181950 0.447977 0.311501 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 162.98 234.36 591.64 9.39 -0.119747 0.328953 0.285958 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.09 178.09 539.00 9.37 -0.135210 0.252624 0.442009 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 361.81 223.11 22499 78.09 0.006555 -0.230894 0.138741 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 478.61 231.17 9757.00 52.91 -0.027658 -0.535806 0.000705 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.07 178.93 1916.00 21.91 -0.037822 -0.534257 0.169551 0.000 0.000 0.000 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378.13 114.91 2074.07 23.66 0.064939 0.376390 0.428581 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 381.25 154.04 248.00 4.80 0.031862 0.351196 0.321104 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 596.72 139.33 1633.20 14.07 0.153265 0.847465 0.141437 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 565.27 119.43 1185.50 17.55 0.141076 0.800248 0.220871 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 49.18 211.56 220.50 4.99 0.273450 -0.544893 0.418340 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 128.23 214.78 1002.00 14.99 0.167049 -0.387752 0.366116 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.92 249.17 294.50 4.32 0.105156 -0.318657 0.233538 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 198.05 215.03 27969 101 0.086481 -0.218587 0.315228 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 347.89 232.47 5048.60 36.61 -0.008363 0.181422 0.123939 0.000 0.000 0.000 0.000 REF1K 0 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