FILEID collect Tue Oct 17 1 4.00 06/21/08 15:00:19 2008lsh010 SITEID Southampton TITLE /diska/2008lsh010 CHEM C8 H10 N2 O1 CELL 7.2026 11.9225 17.4291 90.0000 90.0000 90.0000 1496.689 CELLSD 0.0002 0.0007 0.0010 0.0000 0.0000 0.0000 0.130 ORT1 -2.2928115e-02 2.0143522e-02 -5.4920202e-02 ORT2 4.1505588e-03 8.1458830e-02 1.3687610e-02 ORT3 1.3689195e-01 9.0402824e-04 -9.6136334e-03 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 CutLath DNSMET ? CCOLOR Colourless CSIZE 0.12 x 0.08 x 0.08 ADPAR 314.0582 295.9576 3.0000 512 ADCOR -0.3364 -1.2864 0.0000 0.0331 -0.6194 -0.2122 BRAVAIS Orthorhombic P REF1K 0 0 0 0.000 0.000 0.000 0.000 1.92 2.40 276.29 9.30 0.496492 -0.416979 0.893410 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 169.84 68.84 341.98 10.96 0.255139 -0.148746 0.751576 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.59 81.13 79.00 3.64 0.121637 0.400523 0.567381 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 204.34 129.27 361.09 10.79 0.161898 -0.133710 0.595110 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 239.46 124.76 256.31 9.50 0.132463 -0.029346 0.582288 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.44 92.71 190.85 7.49 0.110932 0.315717 0.567294 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 365.27 141.61 1103.40 22.62 0.056932 0.329755 0.420619 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.28 116.52 141.00 8.31 0.186171 0.875464 0.251944 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 88.10 194.95 115.00 5.90 0.272381 -0.500711 0.485975 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 114.08 243.65 264.34 10.22 0.220578 -0.502172 0.339608 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 124.30 191.22 144.87 6.37 0.221252 -0.416664 0.478815 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 172.83 188.57 150.92 6.59 0.156679 -0.293564 0.458064 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 256.12 222.54 4751.40 48.33 0.048940 -0.097953 0.292685 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 398.26 228.77 590.66 14.04 -0.000430 0.344324 0.127576 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 375.34 236.76 245.21 6.43 -0.006633 0.263962 0.126822 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.05 246.09 386.50 10.37 0.043980 0.596604 -0.019136 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 519.21 237.40 257.00 7.72 0.070397 0.676951 -0.019095 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 245.17 269.46 3662.03 39.65 0.048400 -0.186221 0.155745 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 214.65 275.55 587.00 17.72 0.080898 -0.282601 0.165340 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.37 262.17 805.70 17.81 0.006314 0.434609 -0.019260 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 477.61 295.25 887.00 20.31 0.030260 0.510470 -0.156484 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.61 302.19 467.00 12.24 0.013842 0.428141 -0.155616 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 519.55 330.81 110.00 4.95 0.072841 0.585446 -0.293577 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 124.80 338.03 263.00 9.69 0.215478 -0.570448 0.056036 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 96.44 392.59 231.81 12.51 0.284411 -0.665733 -0.072826 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 254.69 397.36 989.50 21.45 0.095949 -0.283603 -0.256216 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.05 356.06 515.50 12.46 0.074634 -0.279188 -0.118845 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 285.04 389.58 10315 74.34 0.065978 -0.186874 -0.265933 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 274.28 348.73 765.90 15.76 0.044189 -0.181622 -0.128154 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.98 404.46 1392.25 24.69 0.051325 0.160068 -0.421877 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 465.77 343.40 359.97 11.25 0.035655 0.423826 -0.293056 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 143.75 427.33 225.46 8.75 0.245239 -0.586423 -0.218068 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 114.27 490.81 177.00 7.09 0.339872 -0.668664 -0.346599 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 299.09 480.25 2059.63 32.54 0.156959 -0.215117 -0.530481 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 438.49 443.47 88.20 4.37 0.100772 0.231806 -0.555388 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 466.95 437.97 379.50 12.98 0.107525 0.320302 -0.558539 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.35 2.89 301.13 8.92 0.418562 0.496781 0.892609 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 349.05 114.26 798.87 18.97 -0.306773 0.086352 0.510120 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.45 110.73 830.35 19.06 -0.364127 0.088334 0.499578 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 443.15 91.30 375.63 11.35 -0.589146 0.123167 0.462228 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 423.86 96.50 285.00 9.76 -0.534453 0.111121 0.471976 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 404.61 102.43 194.58 7.86 -0.477234 0.100133 0.479322 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 119.26 238.63 140.00 6.30 0.484944 0.213684 0.350617 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.42 232.46 79.00 2.98 0.130174 0.051313 0.268249 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 387.27 200.73 931.80 18.09 -0.339157 0.011536 0.225771 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 410.81 239.95 789.00 18.28 -0.371393 -0.000896 0.079369 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 446.22 234.40 339.00 10.77 -0.482828 0.016600 0.060050 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 394.18 242.40 248.70 7.26 -0.317266 -0.005999 0.089084 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 428.37 237.62 245.00 9.10 -0.427018 0.006591 0.068407 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 457.63 188.02 116.25 4.57 -0.557602 0.045818 0.186895 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 568.71 214.57 515.25 13.72 -0.809264 0.126006 0.002011 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 161.89 277.68 171.37 6.20 0.426545 0.148803 0.204902 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 207.62 271.24 463.00 12.57 0.297694 0.089196 0.185266 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 341.99 266.05 180.50 5.37 -0.124242 -0.010374 0.068097 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 425.19 322.32 836.50 19.04 -0.326145 0.005593 -0.195019 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 443.11 320.62 242.00 8.00 -0.382498 0.013481 -0.205398 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 461.17 319.00 392.87 11.09 -0.437680 0.023567 -0.215538 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 453.08 276.69 292.65 10.12 -0.459798 0.012904 -0.077633 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 490.30 272.01 181.95 7.18 -0.569409 0.039542 -0.096630 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 584.82 309.35 394.00 10.30 -0.762123 0.133396 -0.272267 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 575.04 261.64 69.00 3.19 -0.785095 0.121616 -0.133590 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.63 362.99 246.00 8.03 0.466117 0.154380 -0.069812 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.81 353.90 334.60 8.82 0.338132 0.095103 -0.089466 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 592.92 358.80 265.00 9.93 -0.728939 0.156209 -0.409207 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.10 460.42 195.00 6.79 0.525790 0.236267 -0.343903 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.02 456.67 106.00 5.30 0.486099 0.214917 -0.352508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 326.49 476.66 8750.63 65.27 0.133191 0.140444 -0.548826 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 129.91 538.00 495.62 14.12 0.646023 0.370519 -0.471654 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 276.87 551.15 510.35 14.35 0.312758 0.263901 -0.666513 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.53 44.23 88.00 4.40 -0.180621 -0.648230 0.553634 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.28 158.50 2266.81 33.69 -0.156466 0.214361 0.529920 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 220.36 147.09 1293.00 26.39 -0.130413 0.111192 0.538561 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 348.39 95.21 376.59 10.99 -0.107557 -0.322083 0.558222 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 233.04 238.29 12263 75.38 -0.065602 0.186187 0.265046 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 203.99 249.43 989.00 21.25 -0.095690 0.282982 0.256067 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 445.92 203.52 916.65 20.26 -0.030114 -0.511127 0.153878 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 420.70 212.32 373.00 10.55 -0.013880 -0.429210 0.154366 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 405.82 171.52 265.00 8.71 -0.035319 -0.423397 0.291830 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 487.13 235.21 440.25 12.83 -0.043848 -0.596251 0.017129 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 515.69 226.49 339.00 10.79 -0.070609 -0.677651 0.015905 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 460.56 243.49 190.70 6.63 -0.022488 -0.515107 0.017847 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 97.80 289.43 132.00 5.19 -0.244321 0.584648 0.219605 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.48 276.91 706.02 14.69 -0.044155 0.181634 0.127755 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 221.16 288.58 495.69 11.57 -0.074225 0.278254 0.118047 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 435.58 251.66 736.68 17.26 -0.006223 -0.434224 0.017354 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 423.63 301.81 664.00 16.63 0.000304 -0.344188 -0.129104 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 399.58 308.94 283.00 8.73 0.006566 -0.261196 -0.128960 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.91 287.42 142.08 6.87 -0.026211 -0.505493 -0.128553 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 80.30 346.26 218.63 9.12 -0.285122 0.666764 0.071390 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.57 372.49 396.00 13.52 -0.215352 0.570262 -0.055935 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.29 370.07 551.00 12.98 -0.080818 0.282263 -0.165681 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 275.46 357.11 3891.20 42.22 -0.048383 0.186144 -0.155788 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 313.69 388.71 2212.00 31.92 -0.049096 0.097804 -0.293549 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.62 391.11 1109.75 23.88 -0.057320 -0.328370 -0.422280 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.44 483.55 120.80 6.65 -0.303061 0.616797 -0.358333 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 226.98 490.52 222.00 8.39 -0.220438 0.416448 -0.477095 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.81 455.23 277.00 9.16 -0.221241 0.502890 -0.340414 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 330.85 494.92 291.50 9.81 -0.162816 0.133717 -0.597001 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.13 442.26 175.00 6.03 -0.111962 -0.316037 -0.569547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 341.33 563.48 151.00 6.32 -0.254643 0.147512 -0.751390 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.90 2.58 182.29 5.84 -0.417231 -0.496391 0.893136 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 149.73 31.33 686.36 16.60 -0.151525 -0.313492 0.832065 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 611.33 28.70 114.00 6.20 0.967099 -0.286231 0.402924 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.29 115.41 583.00 14.64 -0.312035 -0.263666 0.666669 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.75 145.71 9600.00 67.99 -0.133723 -0.140305 0.548190 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 523.44 131.31 372.38 10.85 0.763073 -0.133263 0.269666 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 499.23 86.86 402.25 12.46 0.730189 -0.155991 0.406922 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 19.73 210.80 642.57 18.23 -0.645832 -0.370217 0.471344 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 103.59 244.16 128.30 5.51 -0.525540 -0.236309 0.344570 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 267.22 242.92 91.75 3.20 -0.087942 -0.032794 0.218669 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.81 211.24 649.03 14.48 0.326986 -0.005555 0.194191 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.51 193.91 292.26 7.86 0.437344 -0.023150 0.213252 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0.000 0.000 164.22 449.24 261.18 10.30 0.550929 0.239617 -0.299712 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 329.87 476.39 8363.57 60.09 0.123273 0.138943 -0.551349 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 121.70 531.50 553.00 15.03 0.661357 0.372058 -0.447745 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 291.93 552.60 411.37 11.66 0.274368 0.257900 -0.684584 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.82 2.64 289.43 8.95 -0.496100 0.417521 0.893192 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 183.14 163.24 1838.33 27.91 -0.159053 0.234153 0.520615 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 232.78 140.71 1225.00 23.22 -0.123784 0.067805 0.546302 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.95 97.98 330.49 10.29 -0.103054 -0.353327 0.539328 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 40.07 235.20 107.59 4.93 -0.334548 0.638428 0.401888 0.000 0.000 0.000 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0.000 0.000 0.000 0.000 275.46 357.11 3891.20 42.22 -0.048383 0.186144 -0.155788 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 313.69 388.71 2212.00 31.92 -0.049096 0.097804 -0.293549 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.62 391.11 1109.75 23.88 -0.057320 -0.328370 -0.422280 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 139.44 483.55 120.80 6.65 -0.303061 0.616797 -0.358333 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 226.98 490.52 222.00 8.39 -0.220438 0.416448 -0.477095 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.81 455.23 277.00 9.16 -0.221241 0.502890 -0.340414 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 330.85 494.92 291.50 9.81 -0.162816 0.133717 -0.597001 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.13 442.26 175.00 6.03 -0.111962 -0.316037 -0.569547 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 341.33 563.48 151.00 6.32 -0.254643 0.147512 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