FILEID collect Tue Oct 17 1 4.00 10/22/08 14:55:09 2008lsh083 SITEID Southampton TITLE /diska/2008lsh083 CHEM C8 H8 N2 O3 CELL 10.5564 4.9758 15.4117 90.0000 97.1343 90.0000 803.256 CELLSD 0.0004 0.0002 0.0005 0.0000 0.0022 0.0000 0.052 ORT1 2.8119402e-02 -1.8234388e-01 2.1303968e-02 ORT2 7.6267427e-02 8.0541631e-02 3.5509333e-02 ORT3 -5.0121709e-02 2.0256737e-02 5.0584113e-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 Plate DNSMET ? CCOLOR Yellow CSIZE 0.36 x 0.3 x 0.02 ADPAR 313.8311 296.1913 3.0000 512 ADCOR -0.3616 -1.3125 0.0000 0.0432 -0.6312 -0.2294 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 0.99 1.12 166.47 6.47 0.498050 -0.416504 0.895297 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 583.88 36.40 375.37 9.83 0.260818 0.919905 0.419352 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 75.64 97.63 152.50 5.98 0.343005 -0.400885 0.720360 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 178.23 138.71 1268.84 24.27 0.182919 -0.215046 0.587345 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.91 158.79 925.71 19.47 0.169653 -0.244212 0.536445 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.72 157.97 831.55 20.88 0.170454 -0.243653 0.538726 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 432.69 150.99 690.00 15.81 0.061288 0.519301 0.320142 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 487.15 87.15 2284.65 32.42 0.148934 0.702155 0.420894 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 478.69 111.97 1776.00 28.94 0.119814 0.668110 0.370196 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 522.01 91.67 1111.68 21.47 0.166764 0.780121 0.369374 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 503.07 140.36 820.60 17.82 0.110993 0.710735 0.269394 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 462.68 156.78 489.90 14.13 0.071311 0.596960 0.270336 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.42 145.79 434.31 12.69 0.134121 0.786893 0.217653 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 494.27 163.47 159.00 7.18 0.087054 0.673869 0.217014 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 615.88 154.80 470.62 13.30 0.201949 0.937444 0.115910 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 547.35 121.38 234.75 6.94 0.160797 0.821188 0.268753 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 574.38 150.37 127.00 6.20 0.164239 0.862072 0.167432 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 547.98 120.84 351.80 11.80 0.161739 0.822776 0.269381 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 5.50 222.11 416.38 10.80 0.388926 -0.680121 0.448414 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 5.41 222.11 421.28 10.88 0.389064 -0.680261 0.448449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 93.42 238.55 594.00 16.27 0.252261 -0.539961 0.366492 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 190.47 243.80 4561.20 48.00 0.113218 -0.312843 0.284880 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 442.02 216.74 471.20 14.10 0.021626 0.488530 0.118865 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 448.43 197.91 314.40 10.04 0.034888 0.524125 0.168370 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 464.57 242.55 2768.77 35.86 0.025592 0.528242 0.017395 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 502.42 230.47 1747.00 29.68 0.058047 0.641475 0.017289 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.27 223.65 705.00 15.65 0.036509 0.564681 0.067931 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 478.39 204.16 805.71 18.96 0.050406 0.601146 0.118400 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 510.24 210.76 519.00 14.73 0.072332 0.677952 0.067220 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.55 190.04 222.00 8.12 0.089739 0.714368 0.117814 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 603.53 179.15 792.13 18.55 0.177113 0.902348 0.066007 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 580.98 224.30 200.00 7.04 0.135910 0.828436 -0.034352 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 563.45 173.34 79.20 3.42 0.140157 0.826648 0.118722 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 26.65 315.46 290.13 10.26 0.357680 -0.734639 0.196670 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.88 330.33 13128 73.90 0.079637 -0.306661 -0.018493 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 208.58 287.58 2192.94 31.40 0.088392 -0.312007 0.133585 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 519.75 276.72 350.00 10.11 0.065145 0.642725 -0.134489 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 562.76 265.58 638.44 17.13 0.108521 0.755519 -0.135114 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 591.81 295.24 343.50 10.02 0.139641 0.791196 -0.236957 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 23.26 335.29 73.48 3.28 0.367541 -0.754608 0.146198 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 49.49 365.07 110.50 5.00 0.338523 -0.732779 0.045883 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.84 404.58 3323.01 40.99 0.186627 -0.501449 -0.188614 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 130.72 350.78 2996.40 39.06 0.211811 -0.566733 0.013486 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.24 377.63 1450.50 26.62 0.195096 -0.535165 -0.087569 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.47 371.89 6244.50 55.00 0.021502 0.119074 -0.303825 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 239.47 490.98 273.80 9.67 0.210003 -0.383672 -0.492150 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.21 452.18 244.76 9.54 0.209510 -0.482759 -0.340656 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 333.29 464.61 7618.47 58.82 0.122597 -0.102880 -0.524702 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.64 420.66 10892 70.20 0.085333 0.310940 -0.506585 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 566.56 442.00 917.80 20.59 0.182593 0.577174 -0.608510 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 616.19 437.74 473.00 13.15 0.224896 0.691747 -0.608926 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 41.33 567.59 190.50 7.70 0.491788 -0.794839 -0.427249 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 138.96 505.47 783.75 17.91 0.325664 -0.622465 -0.409761 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.62 529.01 181.00 6.13 0.353279 -0.631223 -0.460059 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 0.55 1.48 191.41 5.54 0.417709 0.498288 0.894708 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 346.08 81.60 547.95 14.77 -0.327972 0.123973 0.593335 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 334.92 63.94 288.34 9.70 -0.311178 0.147558 0.644555 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 98.51 132.96 1010.06 20.67 0.399110 0.288934 0.636051 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 117.66 151.06 983.00 21.86 0.380025 0.251543 0.585665 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 304.58 145.19 497.57 14.68 -0.142069 0.069250 0.473382 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.50 160.39 1333.38 25.50 -0.388804 0.041521 0.341171 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.77 158.43 327.25 10.12 -0.611887 0.073639 0.259005 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 21.08 233.50 798.73 17.60 0.667623 0.363725 0.414258 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.93 167.75 273.57 8.95 0.358798 0.216776 0.535247 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 347.31 216.28 126381 252 -0.198033 0.003596 0.221419 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 509.16 249.03 195.76 6.68 -0.642033 0.058836 -0.043689 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 556.16 172.77 693.68 15.72 -0.811566 0.133545 0.127400 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 64.91 263.12 109.00 4.00 0.622233 0.293787 0.314987 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 137.44 315.33 3282.28 41.32 0.521843 0.189116 0.112477 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 236.89 311.19 231.30 5.56 0.255474 0.061348 0.031042 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 439.37 260.17 1562.77 26.21 -0.437612 0.006753 -0.012386 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 458.88 302.74 282.76 8.67 -0.449825 0.018503 -0.163036 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 543.27 326.69 1257.18 23.34 -0.650292 0.094198 -0.295988 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 141.31 348.23 1469.00 26.05 0.540931 0.195485 0.010923 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 176.54 404.78 864.39 18.82 0.497419 0.184681 -0.191038 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 255.43 352.81 28561 115 0.241651 0.061801 -0.120414 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 274.22 395.67 27109 118 0.223811 0.078503 -0.272110 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.93 340.81 3690.50 41.51 -0.240252 0.006168 -0.233114 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.52 380.04 1381.45 23.74 -0.456230 0.074197 -0.416314 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 19.28 478.71 97.99 4.51 0.821831 0.446835 -0.212581 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.51 477.46 619.80 16.32 0.519203 0.247960 -0.393280 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 284.58 464.19 4153.76 46.65 0.245137 0.144640 -0.474475 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 279.07 428.90 743.49 16.57 0.236067 0.107714 -0.373513 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 588.97 436.07 115.00 4.74 -0.635264 0.198049 -0.599987 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 189.63 564.04 994.00 20.32 0.525036 0.343075 -0.595870 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.86 518.25 383.37 13.23 0.524317 0.291127 -0.494279 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 291.50 502.73 465.46 12.06 0.249374 0.189834 -0.576331 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 51.12 78.32 330.00 11.34 -0.387677 0.423989 0.763252 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 147.61 76.71 431.50 11.69 -0.271794 0.212748 0.744359 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.56 35.39 791.43 18.02 -0.182562 -0.578610 0.607552 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.48 10.63 673.00 17.19 -0.224519 -0.692901 0.607264 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 42.54 149.77 2834.46 37.08 -0.357597 0.532711 0.611716 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.06 151.37 7678.75 59.12 -0.122242 0.102261 0.524198 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 351.04 115.10 11205 70.88 -0.085366 -0.312655 0.506285 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.67 138.64 133.07 4.83 -0.139541 -0.791441 0.235817 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 585.85 118.07 168.50 6.48 -0.196538 -0.899393 0.235319 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.88 138.53 123.34 4.29 -0.139804 -0.791966 0.235892 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 46.38 230.94 847.73 19.68 -0.325533 0.622000 0.410350 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 31.21 214.16 222.93 7.00 -0.351824 0.629799 0.459331 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 134.34 184.08 426.60 12.95 -0.210218 0.383346 0.493053 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 122.82 242.06 108.00 4.62 -0.207445 0.479994 0.338983 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 506.50 240.82 2016.50 30.12 -0.058456 -0.642713 -0.017037 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 491.56 194.11 247.68 7.30 -0.065507 -0.643987 0.133882 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 532.76 178.86 272.00 8.61 -0.108525 -0.755703 0.134393 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.65 219.18 51.00 2.19 -0.038607 -0.569759 0.080916 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 619.06 225.40 381.12 12.49 -0.176690 -0.901517 -0.067064 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 573.40 201.64 103.82 4.52 -0.136174 -0.828998 0.033694 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 136.19 290.01 3245.13 35.75 -0.186183 0.500548 0.189115 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 135.73 324.34 1428.40 26.81 -0.194221 0.533787 0.087115 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 222.73 319.58 12578 72.14 -0.079045 0.305107 0.018710 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 468.65 252.65 2818.81 36.59 -0.025982 -0.529852 -0.017405 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 503.86 275.84 739.16 17.32 -0.050909 -0.602637 -0.119007 0.000 0.000 0.000 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226.99 332.78 12534 76.87 0.079311 -0.305886 -0.027292 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.76 267.97 303.00 9.94 0.065094 0.648615 -0.108006 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 561.83 260.48 329.75 9.73 0.108514 0.757873 -0.120147 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 590.06 273.63 303.50 9.78 0.137786 0.807001 -0.176710 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 50.00 368.83 125.25 5.93 0.338977 -0.734398 0.035487 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 126.84 336.06 3003.00 39.21 0.210951 -0.563728 0.060514 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 153.81 378.36 1447.00 23.98 0.194508 -0.534463 -0.090149 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.85 413.57 3158.20 40.27 0.184174 -0.487499 -0.222910 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 376.95 371.62 6523.70 49.76 0.021422 0.120804 -0.303477 0.000 0.000 0.000 0.000 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0.000 0.000 0.000 291.50 502.73 465.46 12.06 0.249374 0.189834 -0.576331 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 51.12 78.32 330.00 11.34 -0.387677 0.423989 0.763252 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 147.61 76.71 431.50 11.69 -0.271794 0.212748 0.744359 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 426.56 35.39 791.43 18.02 -0.182562 -0.578610 0.607552 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 469.48 10.63 673.00 17.19 -0.224519 -0.692901 0.607264 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 42.54 149.77 2834.46 37.08 -0.357597 0.532711 0.611716 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 225.06 151.37 7678.75 59.12 -0.122242 0.102261 0.524198 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 351.04 115.10 11205 70.88 -0.085366 -0.312655 0.506285 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.67 138.64 133.07 4.83 -0.139541 -0.791441 0.235817 0.000 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