FILEID collect Tue Oct 17 1 4.00 01/08/09 17:32:34 2008lsh170 SITEID Southampton TITLE /diska/2008lsh170 CHEM C9 H11 N1 o1 CELL 7.3046 9.4548 12.2837 90.0000 99.9318 90.0000 835.642 CELLSD 0.0003 0.0004 0.0004 0.0000 0.0023 0.0000 0.057 ORT1 -4.5056055e-02 2.6098840e-02 -7.8768906e-02 ORT2 1.2923354e-01 -7.9012016e-03 -1.5160762e-02 ORT3 -2.1539171e-02 -1.0200069e-01 -1.8980152e-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 CutPlate DNSMET ? CCOLOR Colourless CSIZE 0.26 x 0.08 x 0.04 ADPAR 305.2076 285.2317 3.0000 512 ADCOR -0.5236 0.2953 0.0000 -0.0161 -0.4268 -0.0396 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 51.56 27.67 191.00 5.68 0.369969 -0.313452 0.820143 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 140.13 63.56 781.50 12.72 0.248167 -0.176352 0.727739 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 142.12 59.90 156.75 2.59 0.249474 -0.167466 0.734267 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 138.02 66.11 330.00 6.54 0.248021 -0.184159 0.723453 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.35 82.76 269.00 7.40 0.190511 -0.101375 0.666746 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 409.00 50.62 301.12 7.19 0.132815 0.498161 0.548073 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.16 19.83 1388.48 15.25 0.176462 0.629998 0.558245 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 512.20 34.00 233.50 6.33 0.180722 0.732040 0.472359 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 564.17 51.45 374.00 9.00 0.192224 0.824328 0.378856 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 76.97 153.99 567.00 6.13 0.257123 -0.424258 0.550969 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.55 159.81 315.00 6.35 0.260035 -0.440235 0.538587 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.81 164.81 4517.76 33.15 0.139930 -0.231346 0.475293 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 111.33 112.58 2122.00 19.80 0.239967 -0.300752 0.634385 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 216.20 157.44 9413.31 50.72 0.099022 -0.104882 0.462561 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.71 104.98 972.00 12.58 0.116296 0.043079 0.570748 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 220.82 151.42 343.50 5.18 0.099245 -0.085680 0.475137 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.51 105.03 838.00 10.76 0.144687 0.789398 0.263987 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 579.35 101.75 301.50 8.61 0.163109 0.832933 0.248682 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 546.01 144.70 226.00 5.53 0.110748 0.748329 0.175397 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 95.04 241.43 10411 58.07 0.205936 -0.490756 0.312371 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 95.54 243.82 15039 71.40 0.205021 -0.492319 0.305369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 144.51 198.03 3648.70 21.61 0.152722 -0.332117 0.401696 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 143.04 201.35 3195.00 24.76 0.153267 -0.339519 0.393478 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.05 222.48 3251.50 17.73 0.040268 -0.097194 0.250918 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.48 188.84 1045.00 12.24 0.056539 -0.065806 0.352436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 200.07 190.41 974.50 14.33 0.094776 -0.186032 0.383929 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 235.94 193.20 601.00 8.66 0.061018 -0.094118 0.347129 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.33 202.47 16144 67.50 0.002606 0.321245 0.174586 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.06 200.06 666.81 11.82 0.039735 0.571486 0.085950 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 536.79 172.69 1088.00 16.72 0.088608 0.712015 0.110529 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 115.64 312.94 4624.40 31.70 0.184873 -0.518342 0.091505 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.83 268.98 3977.50 26.47 0.119014 -0.371151 0.183665 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 209.31 266.93 155257 240 0.066945 -0.248924 0.148995 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.38 258.09 11640 52.30 0.026627 -0.110785 0.132893 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 216.62 305.73 2855.00 25.86 0.065822 -0.269430 0.022113 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 566.69 273.93 831.00 8.75 0.091451 0.694726 -0.192534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 544.11 273.98 221.00 6.86 0.072071 0.647174 -0.177046 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.15 390.50 581.56 10.97 0.284436 -0.665253 -0.085689 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.37 341.63 87855 198 0.008067 0.110967 -0.231723 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 373.22 410.81 17740 76.57 0.062701 0.072010 -0.440238 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 377.37 368.50 847.60 10.56 0.025985 0.124158 -0.324153 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 366.01 376.11 410.50 7.06 0.031692 0.084432 -0.336605 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 538.55 366.56 798.87 13.76 0.098278 0.543358 -0.427312 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 450.98 339.16 247.43 5.68 0.027327 0.357226 -0.297063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 5.38 458.57 4186.85 38.86 0.410069 -0.789922 -0.199158 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 75.20 469.32 1490.50 22.92 0.335645 -0.683095 -0.295211 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 73.47 431.47 615.00 9.80 0.306329 -0.674376 -0.198931 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 282.56 424.24 470.50 7.37 0.099872 -0.191067 -0.395643 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.85 479.37 2481.01 18.72 0.147965 0.187835 -0.654859 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 431.69 438.00 340.50 6.84 0.099405 0.205554 -0.552787 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 586.09 417.30 159.83 4.33 0.169385 0.591309 -0.571062 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 2.40 538.83 1319.71 17.55 0.476245 -0.802624 -0.374342 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 154.73 506.56 823.60 15.22 0.289510 -0.539572 -0.468338 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 144.59 541.52 362.80 7.96 0.338188 -0.566365 -0.533136 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 106.43 79.60 618.78 12.54 0.269603 0.270049 0.707785 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.80 54.99 194.50 6.04 -0.111257 0.163549 0.678619 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 339.87 28.16 1236.83 7.61 -0.345477 0.161336 0.663504 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 344.94 23.14 2535.73 19.23 -0.361556 0.166247 0.668783 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 342.65 31.46 854.00 14.36 -0.349863 0.156953 0.654289 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.15 72.64 2261.18 16.68 -0.486975 0.109407 0.497432 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 408.10 70.51 1822.50 14.65 -0.483396 0.111361 0.504497 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 73.60 130.83 616.39 11.00 0.401874 0.273722 0.606893 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 23.18 146.30 337.18 6.36 0.514625 0.330480 0.586921 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.19 165.69 244.00 5.35 0.031852 0.068463 0.415494 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.69 164.80 1480.66 11.11 -0.597817 0.057339 0.185271 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.93 97.03 568.31 12.08 -0.571257 0.095575 0.394552 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 479.39 127.90 469.00 9.93 -0.615438 0.080980 0.287241 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.39 158.03 205.50 5.19 -0.527740 0.046197 0.236122 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 30.31 183.44 3736.29 29.10 0.547161 0.307069 0.496790 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 32.83 230.32 1016.00 16.47 0.595828 0.293372 0.376907 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 24.50 198.41 1349.00 13.36 0.574568 0.310828 0.461972 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 167.06 227.04 363.00 7.72 0.312225 0.117054 0.303669 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.55 232.05 233.50 5.07 0.299462 0.107383 0.283305 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.86 239.96 122.50 2.63 0.315072 0.109005 0.262089 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.48 242.63 150.78 3.36 0.364975 0.131520 0.269154 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 218.52 226.47 6028.00 32.23 0.179474 0.063317 0.263943 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.72 190.23 8203.00 45.15 0.139571 0.078162 0.370654 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 191.98 223.81 5619.00 44.82 0.246009 0.090332 0.293790 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 262.54 191.96 4647.54 23.31 0.019555 0.042017 0.327590 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.08 231.69 1199.00 13.50 0.197255 0.066171 0.252093 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.22 219.86 3439.50 29.59 -0.133547 -0.000509 0.182569 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.28 174.22 6562.50 41.52 -0.603935 0.055181 0.153630 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.62 215.84 2908.68 20.99 -0.576451 0.038809 0.033483 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.74 205.71 934.83 7.43 -0.575644 0.039787 0.066258 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.37 242.31 729.00 10.93 -0.548003 0.031380 -0.041495 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 515.28 224.69 663.78 12.70 -0.626238 0.053427 -0.014171 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.13 251.22 2569.00 22.79 -0.544182 0.031524 -0.069118 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 616.49 187.08 921.80 13.25 -0.853758 0.149028 0.002740 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.01 260.42 56735 122 0.210692 0.055795 0.158474 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.94 287.43 18095 66.94 0.231457 0.054841 0.072034 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 251.51 290.13 4306.20 24.32 0.158553 0.032275 0.037186 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.76 263.14 392.00 5.58 0.145947 0.034470 0.127175 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 329.00 250.58 3257.50 30.99 -0.105981 -0.008281 0.085671 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 493.18 304.15 2551.00 21.66 -0.500742 0.038230 -0.226397 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 493.79 294.55 625.00 10.01 -0.511756 0.036437 -0.198956 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 79.48 346.11 154.50 3.52 0.616982 0.245638 0.026775 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.39 346.60 360.00 7.63 0.615631 0.244633 0.024605 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 151.89 409.77 2253.00 26.70 0.508508 0.195967 -0.221246 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.92 333.84 343.00 7.52 0.411159 0.124427 -0.020239 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 157.54 415.10 441.00 9.66 0.498847 0.194282 -0.241742 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 265.35 351.34 654.00 9.27 0.179268 0.047683 -0.166991 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 442.20 377.91 24112 93.50 -0.293708 0.048108 -0.401141 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 393.86 414.02 20029 86.02 -0.126297 0.067153 -0.464996 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.79 368.77 6539.50 36.61 -0.318010 0.043796 -0.379465 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.80 369.30 6814.00 44.18 -0.317487 0.044173 -0.380970 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.95 390.13 2103.02 20.18 -0.559124 0.127339 -0.495798 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 559.45 378.18 210.00 5.03 -0.577095 0.121608 -0.466831 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.08 360.74 218.32 6.41 -0.588029 0.108840 -0.420563 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 565.17 373.15 184.81 4.57 -0.594561 0.123205 -0.456511 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 17.06 419.96 2223.40 22.15 0.761447 0.369356 -0.115556 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 9.05 439.29 879.70 15.19 0.779613 0.392165 -0.156161 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 78.27 500.20 3974.06 29.14 0.683893 0.360462 -0.370943 0.000 0.000 0.000 0.000 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0.000 0.000 0.000 216.83 14.16 276.83 8.43 -0.057208 0.233096 0.783855 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 327.64 29.08 1393.64 12.99 -0.314582 0.162929 0.672816 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 356.19 25.48 1847.00 18.58 -0.387210 0.161643 0.653630 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 348.81 22.89 342.00 7.87 -0.371091 0.165758 0.665737 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.38 65.86 2857.00 23.94 -0.448020 0.114678 0.531587 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.26 63.50 3138.18 28.88 -0.444440 0.117131 0.539102 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 549.04 80.00 368.40 8.01 -0.786085 0.158734 0.331060 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.48 74.98 249.00 6.92 -0.777503 0.159473 0.348500 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 79.46 122.91 808.54 14.69 0.380161 0.271435 0.622826 0.000 0.000 0.000 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0.000 0.000 0.000 215.41 300.19 3114.26 26.96 0.065622 -0.267166 0.040370 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 356.99 309.83 911.10 12.35 -0.006244 0.125064 -0.127741 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.39 332.43 1572.00 19.72 0.008705 0.253931 -0.244926 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.25 319.63 281.00 6.44 0.022012 0.396636 -0.245316 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 565.62 256.12 1074.97 12.70 0.089785 0.708121 -0.142602 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.58 394.02 1147.00 18.08 0.285145 -0.664380 -0.096690 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 236.94 400.92 1452.00 18.54 0.106708 -0.296273 -0.284825 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.92 410.12 750.00 14.06 0.157570 -0.423087 -0.260927 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.03 341.04 82468 161 0.007625 0.113496 -0.230503 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