FILEID collect Tue Oct 17 1 4.00 09/29/08 09:13:31 2008src0908 SITEID Southampton TITLE /diska/2008src0908 CHEM C8H10Cl3SiNO CELL 8.7123 14.4807 9.3751 90.0000 105.3221 90.0000 1140.724 CELLSD 0.0004 0.0009 0.0005 0.0000 0.0030 0.0000 0.108 ORT1 8.2216821e-02 9.3655013e-03 9.5841066e-02 ORT2 -4.2515385e-02 6.3424756e-02 7.9060942e-03 ORT3 -7.4860926e-02 -2.5734727e-02 5.4363987e-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 CutBlock DNSMET ? CCOLOR Colourless CSIZE 0.36 x 0.2 x 0.09 ADPAR 313.9025 295.7555 3.0000 512 ADCOR -0.3531 -1.2643 0.0000 0.0510 -0.6222 -0.2245 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 1.86 2.25 320.53 10.04 0.495814 -0.416966 0.893287 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 229.63 62.39 176.00 6.38 0.205512 0.016038 0.732557 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 217.05 67.90 138.15 4.29 0.209972 -0.024357 0.728683 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 83.99 87.42 276.50 9.23 0.339112 -0.370843 0.739335 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.67 166.07 453.57 13.48 0.312118 -0.504211 0.565460 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.72 128.93 416.00 11.77 0.188607 -0.199245 0.609920 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 250.37 103.90 419.81 10.35 0.143964 0.026720 0.624800 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 185.42 126.70 53.36 2.16 0.184026 -0.181349 0.612209 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.89 126.82 294.00 9.84 0.071685 0.330675 0.464232 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 417.14 134.77 1564.50 28.40 0.070261 0.487908 0.380648 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 440.18 136.72 1199.50 24.45 0.076863 0.550595 0.349110 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.42 131.75 188.25 7.80 0.067774 0.419298 0.416603 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 482.54 133.76 1080.00 22.12 0.102327 0.663937 0.308552 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.32 218.31 312.25 10.77 0.146276 -0.336759 0.374624 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 170.32 218.08 346.00 11.27 0.146359 -0.336492 0.375280 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.17 233.47 4035.95 41.05 0.072786 -0.197490 0.284364 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 234.97 184.22 282.25 9.29 0.088313 -0.114638 0.424412 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 569.15 227.13 260.92 10.31 0.122913 0.800872 -0.033796 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 572.48 169.94 322.00 10.94 0.150897 0.846865 0.117508 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.53 304.12 299.90 10.56 0.276979 -0.638091 0.191880 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 118.73 270.10 2230.83 35.47 0.210916 -0.520476 0.259895 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 175.26 292.27 459.45 13.24 0.131238 -0.407585 0.148200 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.02 318.08 2628.47 35.30 0.053501 -0.233255 -0.002588 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 228.60 269.82 2135.27 32.99 0.065033 -0.235619 0.169639 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 537.67 285.16 361.60 11.30 0.082633 0.678139 -0.174278 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 532.81 322.07 134.00 6.09 0.083229 0.628632 -0.277704 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 57.04 389.21 1032.93 16.95 0.338901 -0.734600 -0.026542 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 164.59 377.00 1574.56 27.90 0.179706 -0.508508 -0.098516 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.98 414.01 128.00 5.80 0.188460 -0.495294 -0.222052 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 102.47 361.35 49.50 2.27 0.258002 -0.634475 0.008417 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 261.56 356.53 5895.88 54.68 0.058993 -0.227518 -0.139847 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 195.11 340.92 853.50 20.30 0.120227 -0.402233 -0.021200 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.93 380.70 304.06 10.32 0.125689 -0.392943 -0.159162 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 350.98 341.35 13412 82.26 0.004273 0.069608 -0.185437 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 332.03 407.13 1105.33 22.04 0.059090 -0.057714 -0.367444 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 455.42 360.91 1837.12 32.13 0.039011 0.373999 -0.338226 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 534.88 347.66 452.37 14.51 0.093862 0.606193 -0.351742 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.85 436.52 144.00 6.27 0.339695 -0.719913 -0.171704 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 246.00 428.53 1961.91 30.12 0.133364 -0.331209 -0.337165 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.99 414.87 141.00 5.51 0.189190 -0.495776 -0.224490 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.81 532.61 452.75 10.92 0.366776 -0.649522 -0.458073 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 237.13 557.58 289.59 7.13 0.298025 -0.414551 -0.637512 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.49 2.77 327.73 9.90 0.418229 0.495867 0.892471 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 57.06 115.90 549.67 15.65 0.462473 0.355215 0.684013 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 212.95 94.77 88.09 4.53 0.067387 0.185420 0.671849 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 344.71 155.45 1495.86 22.67 -0.253916 0.046418 0.403411 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 332.93 114.17 976.00 17.72 -0.259211 0.089681 0.526117 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 298.08 149.60 332.13 11.23 -0.116754 0.068069 0.466336 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 373.15 124.62 2286.30 23.34 -0.368990 0.073532 0.456790 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.35 162.16 1124.75 19.80 -0.350067 0.038562 0.348238 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 406.94 164.70 931.00 18.17 -0.433148 0.041072 0.309319 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.07 131.16 414.93 10.09 -0.447749 0.069985 0.407358 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 371.98 123.35 1862.72 26.87 -0.366685 0.074832 0.461387 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 435.79 163.56 170.00 8.13 -0.517322 0.052114 0.280234 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 403.83 132.47 456.55 13.94 -0.451737 0.069072 0.401875 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 419.15 91.68 233.67 7.86 -0.525202 0.115130 0.488383 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 377.30 160.93 838.00 19.44 -0.348060 0.039542 0.352898 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 400.47 130.04 139.09 4.35 -0.444091 0.070777 0.412140 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 380.04 163.74 266.00 7.17 -0.353675 0.037358 0.341885 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 471.40 83.34 80.00 4.69 -0.665594 0.144213 0.447292 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 8.48 224.08 139.00 5.89 0.678266 0.383775 0.441809 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 137.51 186.72 363.10 10.21 0.379769 0.204158 0.483346 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.70 227.49 99.00 6.51 0.372546 0.156312 0.354679 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 230.61 246.50 8653.75 64.31 0.202798 0.065781 0.241019 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 273.36 219.41 447.97 10.68 0.040785 0.036025 0.285379 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 412.43 248.05 588.60 16.00 -0.368171 -0.002408 0.051377 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 441.16 242.14 137.00 5.65 -0.460649 0.011728 0.040467 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 489.62 196.94 1721.87 26.06 -0.636158 0.062514 0.126370 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 493.46 210.85 585.00 15.42 -0.634638 0.058555 0.082089 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 515.89 181.66 404.86 12.62 -0.713555 0.092283 0.142502 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 89.24 264.87 1251.50 25.25 0.577504 0.255886 0.294629 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 22.13 302.76 567.50 14.15 0.732038 0.362173 0.232525 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 152.97 331.73 1168.10 25.26 0.500657 0.172133 0.048161 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 137.14 264.62 637.59 17.25 0.472559 0.183730 0.262611 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 193.18 319.22 6275.24 55.85 0.387270 0.114012 0.048029 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 378.65 306.03 4842.11 46.33 -0.198010 -0.010260 -0.099984 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.06 278.13 6143.76 54.06 -0.543675 0.034044 -0.109755 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 483.55 328.07 3120.44 41.61 -0.491760 0.042510 -0.261287 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 76.23 358.04 295.00 11.91 0.682444 0.295480 0.041397 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 75.05 398.93 339.00 12.45 0.708570 0.318402 -0.069713 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 90.49 413.06 195.95 7.09 0.687363 0.305621 -0.123117 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 126.23 354.80 362.20 11.04 0.580231 0.220187 0.005008 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 129.23 394.42 304.45 11.01 0.600158 0.239040 -0.111821 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.98 384.77 202.42 9.17 0.491163 0.172876 -0.131298 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 223.33 413.62 400.75 14.35 0.383376 0.140025 -0.269502 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 211.20 370.57 259.00 10.16 0.384187 0.118227 -0.128909 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 308.58 376.22 11215 74.86 0.101635 0.041317 -0.251046 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 274.45 366.10 3057.90 41.01 0.197498 0.055088 -0.183527 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.02 347.33 412.00 13.31 -0.092227 0.006395 -0.213337 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 442.23 342.35 551.92 15.86 -0.355711 0.021970 -0.272247 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 456.13 409.94 1739.25 28.77 -0.320546 0.075891 -0.478511 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 521.88 356.88 655.00 18.41 -0.562927 0.086126 -0.370286 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 467.95 373.45 222.50 9.09 -0.396271 0.054339 -0.383760 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 97.17 461.54 541.20 15.75 0.693327 0.334081 -0.256196 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 195.52 470.74 1374.50 22.85 0.486177 0.227322 -0.392328 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 191.87 429.54 255.80 8.90 0.474946 0.188749 -0.278818 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 269.21 425.84 130.00 5.85 0.263267 0.111879 -0.355260 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 247.89 483.81 126.00 5.73 0.358748 0.194933 -0.484918 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 399.86 449.75 1812.00 14.93 -0.110207 0.098928 -0.544927 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 404.86 445.84 1281.88 24.73 -0.129187 0.095152 -0.538593 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 402.69 448.47 1411.63 18.18 -0.120003 0.097830 -0.543785 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 530.65 470.52 595.50 13.91 -0.455530 0.180850 -0.665428 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 486.40 444.16 85.00 3.67 -0.368059 0.125189 -0.585127 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 301.33 562.30 706.00 15.92 0.253574 0.267275 -0.713449 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 474.05 541.41 234.22 6.06 -0.231898 0.232079 -0.793770 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 472.43 542.51 345.33 8.39 -0.226515 0.232911 -0.795206 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 1.48 2.34 257.50 9.06 -0.496163 0.417736 0.893107 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 116.15 106.41 902.42 12.51 -0.283978 0.325761 0.690274 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 438.48 112.34 496.60 14.12 -0.099591 -0.563382 0.414728 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 506.32 106.51 127.00 4.23 -0.142235 -0.737174 0.350514 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 36.61 172.82 698.27 16.41 -0.355853 0.572648 0.558355 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 188.47 211.73 2392.23 35.07 -0.125470 0.280460 0.380697 0.000 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0.000 0.000 0.000 545.13 173.10 204.05 6.95 0.122750 0.786921 0.136304 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 567.36 222.94 208.00 8.00 0.121893 0.800325 -0.020531 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 31.85 288.62 268.00 10.29 0.345990 -0.704424 0.264106 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 77.60 307.00 362.00 11.97 0.277770 -0.640368 0.183534 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 75.62 259.83 143.79 7.47 0.277434 -0.599128 0.316772 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 117.67 278.95 2640.80 37.86 0.213027 -0.531877 0.234773 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 174.83 298.06 457.38 13.65 0.132942 -0.414564 0.130665 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 246.84 317.66 2920.47 39.18 0.053657 -0.233317 -0.001112 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 227.34 275.13 1909.00 31.00 0.066476 -0.245305 0.153963 0.000 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478.04 148.69 4.84 0.392245 0.199460 -0.455098 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 258.36 421.38 187.00 8.22 0.291097 0.115776 -0.330786 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 182.29 420.76 219.69 7.66 0.493441 0.191899 -0.243724 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 396.42 451.48 4632.00 47.83 -0.098318 0.100432 -0.546722 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 447.70 420.06 1599.90 29.17 -0.284701 0.080961 -0.500436 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 531.97 467.92 587.50 16.06 -0.462090 0.178867 -0.659837 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 488.15 442.45 202.00 9.12 -0.375005 0.124272 -0.581653 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 206.86 545.79 279.00 9.72 0.483141 0.306488 -0.579379 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 281.16 560.25 751.91 18.54 0.304892 0.274315 -0.689648 0.000 0.000 0.000 0.000 REF1K 0 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