#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181878 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105934.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2105934
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.0296
_cell_length_b                   11.3196
_cell_length_c                   12.2049
_exptl_crystal_F_000             1120.00
_reflns_d_resolution_high        0.7106
_cod_data_source_file            xk5015cmpd_6_69.7_kbarsup63.hkl
_cod_data_source_block           cmpd_6_69.7_kbar
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' S3PTI8 in P2(1)2(1)2(1) P = 69.7 kbar'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            278.53
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
2 0 0 19753.76 17762.02 3095.08 o
4 0 0 19505.31 23868.00 3419.94 o
6 0 0 318.26 462.92 564.39 o
8 0 0 19.15 46.71 234.72 o
4 1 0 36801.57 38690.66 3190.20 o
5 1 0 197.19 257.24 262.97 o
6 1 0 7061.01 7590.23 1707.16 o
8 1 0 1842.38 1265.72 1156.23 o
9 1 0 857.10 524.13 1466.41 o
0 2 0 147.26 107.76 110.05 o
2 2 0 25613.27 27053.21 2363.24 o
4 2 0 5383.39 4399.99 1140.47 o
5 2 0 12050.46 13501.75 2025.43 o
6 2 0 2130.00 1785.11 901.03 o
8 2 0 47.61 34.26 170.49 o
9 2 0 808.03 658.43 1659.27 o
2 3 0 19782.08 23000.52 2961.50 o
3 3 0 20114.45 21091.86 2254.17 o
7 3 0 657.53 785.15 941.46 o
8 3 0 5244.41 5309.92 2195.73 o
9 3 0 267.74 266.85 767.97 o
1 4 0 19023.08 16775.67 2107.81 o
3 4 0 17337.91 16905.79 2213.25 o
4 4 0 33431.32 32231.77 3330.32 o
6 4 0 2364.05 2242.04 1157.35 o
7 4 0 663.39 415.47 545.68 o
9 4 0 624.02 698.03 1190.20 o
2 5 0 54533.31 53313.07 5214.48 o
4 5 0 110.17 62.86 134.73 o
5 5 0 2064.52 1975.11 1006.13 o
6 5 0 30.30 11.46 81.36 o
7 5 0 3422.07 3773.90 1647.24 o
8 5 0 844.43 897.76 976.77 o
0 6 0 22507.99 19822.42 2618.03 o
1 6 0 7071.08 5901.89 1016.92 o
3 6 0 3304.51 3765.99 1386.34 o
7 6 0 428.65 308.82 462.81 o
8 6 0 53.22 135.53 720.96 o
2 7 0 13385.13 13119.69 2504.51 o
3 7 0 4482.05 5142.30 2025.70 o
4 7 0 2927.14 3227.18 1275.52 o
5 7 0 646.01 986.62 696.10 o
6 7 0 739.33 1157.53 892.99 o
7 7 0 1131.51 989.79 886.88 o
8 7 0 40.65 17.58 110.12 o
0 8 0 14566.86 12937.57 2866.71 o
1 8 0 154.62 54.48 91.65 o
3 8 0 2271.00 2820.93 1174.11 o
6 8 0 6631.50 7802.97 2284.17 o
7 8 0 0.75 -15.37 87.54 o
2 9 0 6027.85 7269.23 1834.74 o
4 9 0 290.15 197.11 296.93 o
5 9 0 407.23 491.77 522.90 o
6 9 0 2026.40 2444.72 1238.82 o
2 10 0 256.42 350.00 425.55 o
3 10 0 47.34 16.07 170.63 o
4 10 0 166.68 147.40 278.55 o
5 10 0 2486.59 3027.17 1399.67 o
6 10 0 72.81 149.99 299.29 o
7 10 0 215.23 153.44 386.06 o
1 11 0 63.49 139.66 528.51 o
3 11 0 1855.21 2501.17 1381.28 o
4 11 0 94.78 303.64 437.47 o
5 11 0 5.82 -24.17 125.93 o
6 11 0 155.54 63.01 281.42 o
7 11 0 661.99 1353.19 2516.24 o
2 12 0 1361.18 1581.18 2295.89 o
3 12 0 366.63 629.57 754.21 o
4 12 0 1015.02 1041.30 1375.60 o
6 12 0 600.29 332.77 790.71 o
3 13 0 299.46 100.93 577.45 o
4 13 0 225.68 51.32 406.94 o
4 14 0 21.87 -51.52 410.89 o
2 0 1 18232.84 22890.15 3368.79 o
4 0 1 9614.60 9572.78 1853.95 o
5 0 1 16037.00 15522.38 2352.96 o
6 0 1 7734.45 8251.54 1657.59 o
8 0 1 3893.98 3888.31 1734.11 o
-8 1 1 2645.41 2379.74 1610.78 o
-6 1 1 2503.20 2561.70 890.34 o
-5 1 1 13373.91 14313.79 2243.71 o
-4 1 1 28326.43 30562.17 3259.52 o
-2 1 1 3017.22 2887.40 1140.02 o
-1 1 1 40629.58 57685.95 13365.67 o
1 1 1 40102.18 58423.15 13950.50 o
2 1 1 2228.28 2015.56 922.62 o
4 1 1 26874.80 28838.42 3141.90 o
5 1 1 14322.97 15169.44 2214.69 o
6 1 1 2489.57 2516.76 914.78 o
8 1 1 2505.08 2089.47 1340.30 o
9 1 1 630.50 340.31 1167.18 o
-8 2 1 74.04 46.87 238.22 o
-6 2 1 641.58 702.31 532.69 o
-5 2 1 5115.76 4776.40 1267.70 o
-2 2 1 896.77 923.06 609.50 o
2 2 1 924.16 1331.21 579.27 o
5 2 1 5137.96 4876.98 1193.22 o
6 2 1 474.42 470.71 459.30 o
8 2 1 86.13 31.02 79.59 o
9 2 1 361.26 435.68 995.92 o
-9 3 1 1063.45 1630.80 2803.45 o
-8 3 1 735.27 616.77 733.47 o
-7 3 1 4016.28 3825.85 1507.48 o
-3 3 1 31202.30 28965.99 2599.27 o
-2 3 1 23496.44 17983.77 4159.33 o
-1 3 1 66188.17 54755.83 8237.82 o
0 3 1 17313.68 18232.10 2615.09 o
1 3 1 61101.80 56811.64 6871.36 o
2 3 1 23875.80 28163.06 3417.68 o
3 3 1 30044.93 31537.31 2985.33 o
7 3 1 4161.88 4381.00 1768.38 o
8 3 1 691.51 608.95 739.99 o
9 3 1 1120.44 843.59 1373.61 o
-9 4 1 787.82 671.81 1739.32 o
-7 4 1 1533.47 1560.54 965.39 o
-6 4 1 2757.04 2727.42 1273.32 o
-4 4 1 9773.38 9034.40 2016.18 o
-3 4 1 8696.03 7166.42 1311.64 o
-1 4 1 27218.49 24425.40 2920.25 o
0 4 1 17673.10 13915.54 2884.12 o
1 4 1 28520.33 31198.92 3319.74 o
3 4 1 8677.39 9614.05 2150.58 o
4 4 1 10080.20 8887.23 1749.78 o
6 4 1 3123.82 3474.74 1448.39 o
7 4 1 1382.34 1404.26 986.48 o
9 4 1 772.93 660.90 1213.49 o
-8 5 1 1223.87 1231.70 1313.33 o
-7 5 1 141.01 57.85 71.76 o
-6 5 1 2004.54 2105.13 1114.83 o
-5 5 1 8518.13 8688.48 2272.61 o
-4 5 1 11672.40 12115.42 2883.38 o
-2 5 1 133.91 284.36 392.20 o
2 5 1 290.63 563.33 576.30 o
4 5 1 11043.95 11178.44 2432.43 o
5 5 1 7667.70 7208.34 2085.36 o
6 5 1 2141.85 2409.15 1197.07 o
7 5 1 160.81 193.56 346.80 o
8 5 1 1216.91 1347.34 1409.61 o
-9 6 1 252.97 293.29 1091.50 o
-8 6 1 334.62 5068.23 4428.03 o
-7 6 1 2581.76 2480.27 1187.80 o
-3 6 1 13461.61 14537.04 3126.43 o
-1 6 1 5079.93 4105.08 1067.80 o
0 6 1 7400.00 6922.37 1591.31 o
1 6 1 4832.16 4374.86 1244.03 o
3 6 1 13520.44 15344.97 2834.12 o
7 6 1 2850.70 3013.02 1422.26 o
-8 7 1 438.44 364.01 642.64 o
-7 7 1 934.37 774.63 952.51 o
-6 7 1 2085.23 2099.19 1091.75 o
-5 7 1 1773.09 1941.20 1052.22 o
-4 7 1 2130.26 2251.23 1131.00 o
-2 7 1 14781.23 15259.42 3102.30 o
2 7 1 14786.42 13790.42 2335.51 o
4 7 1 1806.75 1725.18 1004.34 o
5 7 1 1659.14 1675.11 974.92 o
6 7 1 2135.68 2068.43 1090.51 o
7 7 1 949.56 747.98 1183.26 o
8 7 1 350.80 389.73 920.27 o
-7 8 1 39.76 16.52 313.37 o
-6 8 1 727.99 775.89 657.64 o
-3 8 1 2155.15 2553.42 1187.57 o
-1 8 1 878.53 620.21 481.63 o
0 8 1 0.95 24.38 103.19 o
1 8 1 1133.46 1098.86 701.19 o
3 8 1 2156.95 2546.05 1210.16 o
6 8 1 747.28 878.13 740.97 o
7 8 1 42.15 33.73 250.22 o
-6 9 1 987.05 749.56 496.15 o
-5 9 1 998.57 1151.40 797.12 o
-4 9 1 1233.02 1282.43 845.67 o
-2 9 1 4128.72 4596.92 1685.81 o
-1 9 1 11390.65 14015.92 5356.57 o
1 9 1 10854.29 12918.07 4815.34 o
2 9 1 4101.16 4515.49 1568.81 o
4 9 1 1315.79 1337.28 869.37 o
5 9 1 941.36 1074.53 772.07 o
6 9 1 962.52 894.32 763.05 o
-7 10 1 1025.63 1110.79 1122.54 o
-6 10 1 805.91 1294.11 1116.11 o
-5 10 1 48.69 143.59 262.94 o
-4 10 1 960.33 970.56 728.27 o
-3 10 1 2258.39 2616.88 1553.68 o
-2 10 1 1143.08 1762.84 1039.35 o
2 10 1 1178.81 1852.15 1068.07 o
3 10 1 2230.64 2571.80 1566.57 o
4 10 1 1099.38 1105.03 835.59 o
5 10 1 48.04 130.12 263.46 o
6 10 1 793.41 1085.25 1126.76 o
7 10 1 991.55 1960.72 2857.56 o
-6 11 1 283.42 239.41 528.69 o
-5 11 1 321.90 457.27 704.48 o
-4 11 1 420.79 449.27 524.45 o
-3 11 1 1746.62 2489.18 1254.90 o
-1 11 1 1947.75 2844.94 3789.34 o
3 11 1 1797.42 2465.33 1336.87 o
4 11 1 393.09 370.69 477.65 o
5 11 1 389.90 566.02 713.51 o
6 11 1 304.40 258.04 677.07 o
-6 12 1 355.47 235.65 547.95 o
-4 12 1 243.92 248.05 902.53 o
-3 12 1 172.69 214.96 499.14 o
-2 12 1 1289.08 1838.01 1905.23 o
2 12 1 1277.58 775.18 1578.28 o
3 12 1 158.53 293.09 546.91 o
4 12 1 192.43 18.35 305.52 o
5 12 1 296.11 285.89 1183.65 o
6 12 1 324.64 96.59 415.60 o
-4 13 1 249.45 239.54 890.40 o
-3 13 1 416.60 725.59 1211.59 o
3 13 1 458.51 429.57 1178.81 o
-4 14 1 130.03 60.54 449.46 o
2 0 2 77577.91 84998.81 17447.88 o
4 0 2 245.20 175.52 263.66 o
5 0 2 264.56 161.98 226.10 o
6 0 2 972.48 853.35 595.79 o
8 0 2 13.36 23.60 575.61 o
-8 1 2 342.78 250.00 985.27 o
-6 1 2 3044.80 2732.55 1067.22 o
-5 1 2 17383.24 16707.70 2651.13 o
-4 1 2 13553.23 14341.74 4513.01 o
-2 1 2 11463.45 12439.01 5208.63 o
2 1 2 12155.15 13693.59 5945.13 o
4 1 2 14526.78 15116.82 3987.99 o
5 1 2 15297.17 15093.44 2405.20 o
6 1 2 2597.69 2275.00 941.82 o
8 1 2 287.65 313.20 832.46 o
9 1 2 696.66 556.73 1123.51 o
-8 2 2 2795.72 2614.93 1569.84 o
-6 2 2 5999.14 7130.08 3986.39 o
-5 2 2 3538.49 3487.24 1558.43 o
-3 2 2 12003.18 11645.54 3220.36 o
-2 2 2 61310.85 72570.70 9118.11 o
2 2 2 61551.53 75931.09 11273.88 o
3 2 2 11986.78 11801.59 3724.35 o
5 2 2 3476.43 3667.63 1894.52 o
8 2 2 2692.86 2849.44 1968.43 o
9 2 2 486.92 234.29 646.42 o
-9 3 2 461.88 829.88 2002.28 o
-7 3 2 227.73 277.89 523.59 o
-3 3 2 5607.72 5953.55 2116.80 o
-2 3 2 14184.15 15988.04 3210.57 o
-1 3 2 21421.45 27233.43 7738.94 o
2 3 2 13698.42 18749.76 5500.60 o
3 3 2 5653.97 6645.83 2200.60 o
7 3 2 176.79 202.31 418.70 o
9 3 2 456.72 243.68 655.95 o
-9 4 2 688.32 711.16 1803.21 o
-7 4 2 4512.95 4912.51 1933.11 o
-6 4 2 789.56 999.09 888.88 o
-5 4 2 380.10 714.96 1404.47 o
-4 4 2 743.25 659.48 516.77 o
-3 4 2 27803.47 30702.07 5319.37 o
-1 4 2 23141.22 25091.79 6057.81 o
0 4 2 18244.36 16195.86 7941.28 o
1 4 2 23317.92 30874.30 16657.82 o
2 4 2 7945.23 6173.89 3590.05 o
3 4 2 29573.45 26663.93 3224.03 o
4 4 2 743.05 769.85 687.23 o
5 4 2 352.87 395.28 1106.19 o
6 4 2 763.51 1112.50 979.97 o
7 4 2 4768.04 5860.72 2251.82 o
9 4 2 666.44 379.92 1365.17 o
-9 5 2 413.21 578.01 1539.90 o
-8 5 2 57.25 144.52 534.37 o
-7 5 2 114.31 213.64 407.31 o
-6 5 2 1665.31 1775.45 1179.97 o
-5 5 2 7221.64 6768.34 2166.21 o
-4 5 2 20344.85 19126.46 3671.48 o
-2 5 2 7147.18 6647.15 2827.96 o
-1 5 2 14402.52 17297.90 4846.71 o
1 5 2 14498.20 13201.85 2541.63 o
2 5 2 6557.42 6866.00 2765.88 o
4 5 2 18704.36 17211.74 3824.93 o
5 5 2 7094.92 6922.26 2215.45 o
6 5 2 1802.65 2200.94 1378.26 o
7 5 2 131.32 212.99 387.57 o
8 5 2 41.05 117.61 446.76 o
9 5 2 401.70 52.23 501.65 o
-9 6 2 6.14 158.70 807.37 o
-7 6 2 54.64 26.60 145.22 o
-3 6 2 7133.15 6157.36 2072.58 o
-1 6 2 568.32 354.28 520.38 o
0 6 2 36567.58 32517.37 5234.10 o
1 6 2 692.88 403.22 496.90 o
3 6 2 7147.39 6259.75 2287.43 o
7 6 2 50.63 83.41 249.98 o
-8 7 2 135.39 271.98 701.21 o
-6 7 2 2059.25 2485.25 1381.87 o
-5 7 2 3277.54 3498.62 1426.70 o
-4 7 2 4088.46 4793.63 1793.90 o
-2 7 2 5627.82 5561.74 2704.12 o
2 7 2 5321.77 4814.97 1581.29 o
4 7 2 3809.89 4510.95 1760.52 o
5 7 2 3006.57 3184.50 1639.68 o
6 7 2 2369.12 3096.08 1612.20 o
8 7 2 117.63 148.80 570.87 o
-7 8 2 1426.60 1506.83 1653.93 o
-6 8 2 85.09 117.09 278.36 o
-4 8 2 1962.02 2486.99 1618.70 o
-3 8 2 9018.47 8740.77 2867.00 o
-1 8 2 5777.06 5383.19 1809.41 o
0 8 2 6.98 71.55 205.51 o
1 8 2 5256.24 5812.32 2019.65 o
3 8 2 8880.96 7981.05 2478.59 o
4 8 2 2052.87 2719.70 1650.43 o
6 8 2 80.06 113.91 285.70 o
7 8 2 1413.85 1587.86 1844.67 o
-7 9 2 307.93 -0.71 278.59 o
-6 9 2 506.62 726.78 1543.42 o
-5 9 2 2402.58 2966.72 1665.28 o
-4 9 2 1923.15 1623.81 2324.32 o
-2 9 2 232.72 175.39 390.91 o
-1 9 2 2313.45 2194.05 1347.09 o
0 9 2 5768.01 5775.16 3061.30 o
1 9 2 2558.50 3168.89 1683.89 o
2 9 2 235.27 85.15 265.42 o
3 9 2 176.37 319.94 821.41 o
5 9 2 2587.54 3523.37 1719.75 o
7 9 2 280.22 186.10 585.19 o
-6 10 2 450.05 517.56 814.12 o
-5 10 2 12.75 26.59 94.75 o
-4 10 2 1209.63 1349.97 1123.06 o
-2 10 2 6407.59 7849.38 2370.01 o
2 10 2 5862.39 6624.27 2817.66 o
4 10 2 1219.94 1635.01 1161.32 o
5 10 2 16.52 11.05 219.06 o
6 10 2 418.28 669.75 1206.77 o
-6 11 2 510.42 709.86 1085.09 o
-5 11 2 665.63 732.62 807.46 o
-4 11 2 1099.45 1825.36 1306.51 o
-3 11 2 212.97 311.00 474.62 o
2 11 2 974.61 1208.81 1452.39 o
3 11 2 234.90 295.15 597.16 o
4 11 2 1193.82 2410.60 1901.70 o
5 11 2 609.74 725.09 1032.41 o
6 11 2 466.79 608.94 1103.87 o
-6 12 2 28.28 4.66 121.83 o
-5 12 2 10.04 -29.41 253.06 o
-4 12 2 12.06 36.36 183.07 o
-3 12 2 1531.75 2355.63 2127.47 o
-2 12 2 46.13 185.49 599.28 o
2 12 2 41.03 148.69 687.30 o
3 12 2 1569.46 2768.62 2523.05 o
4 12 2 17.06 17.95 119.79 o
5 12 2 8.65 -141.68 836.08 o
6 12 2 23.85 -130.28 799.17 o
-5 13 2 474.59 190.97 783.71 o
-4 13 2 235.10 256.37 657.99 o
-3 13 2 15.48 4.56 447.23 o
5 13 2 448.95 102.25 721.30 o
-4 14 2 227.00 272.17 735.71 o
3 0 3 22.94 80.72 540.71 o
5 0 3 12798.48 17000.72 6584.22 o
8 0 3 479.97 284.02 621.52 o
-8 1 3 507.06 386.43 1158.95 o
-7 1 3 1164.35 819.04 975.16 o
-3 1 3 44151.11 47379.99 11720.27 o
3 1 3 44168.33 56948.26 13926.11 o
7 1 3 1219.73 1201.73 1458.90 o
8 1 3 356.31 271.61 541.05 o
9 1 3 502.30 378.77 1426.69 o
-8 2 3 935.07 782.32 1936.31 o
-7 2 3 3100.20 2553.32 1805.30 o
-3 2 3 29608.98 28139.62 7053.64 o
-2 2 3 13559.23 17467.16 9544.41 o
3 2 3 31648.13 37808.77 10032.35 o
7 2 3 3059.67 2774.01 1634.61 o
8 2 3 944.42 953.56 1389.39 o
9 2 3 33.27 -28.82 240.19 o
-7 3 3 696.16 557.10 842.33 o
-6 3 3 3338.94 2719.35 1858.45 o
-4 3 3 5510.87 5925.62 2982.76 o
-3 3 3 3099.68 4122.95 2606.52 o
3 3 3 2664.50 4290.03 3364.10 o
4 3 3 5363.34 6948.71 2888.29 o
6 3 3 3401.45 3057.96 1690.21 o
7 3 3 797.23 806.61 1030.73 o
9 3 3 135.96 140.55 561.89 o
-8 4 3 903.13 1135.80 1534.37 o
-7 4 3 201.77 294.45 602.33 o
-6 4 3 3051.03 2562.36 1801.42 o
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-4 4 3 2183.94 2118.28 1708.07 o
-2 4 3 6965.07 7422.12 4180.37 o
2 4 3 7827.48 19769.28 14137.33 o
4 4 3 2379.62 2243.69 1337.56 o
5 4 3 20725.25 21656.97 4365.01 o
6 4 3 3278.68 3146.11 2056.35 o
7 4 3 156.92 236.03 560.70 o
8 4 3 840.49 956.35 1461.27 o
-9 5 3 373.24 745.17 1242.97 o
-8 5 3 592.39 489.56 990.78 o
-7 5 3 3794.41 3675.55 2135.38 o
-5 5 3 5306.55 4639.47 2424.95 o
-2 5 3 13862.36 14497.40 5715.73 o
-1 5 3 8512.11 8888.96 6468.59 o
2 5 3 14071.00 30166.61 16385.71 o
5 5 3 5009.96 5073.90 2636.98 o
7 5 3 3788.65 4100.42 2322.65 o
8 5 3 590.88 605.18 1154.29 o
9 5 3 370.14 326.51 1273.73 o
-9 6 3 394.34 450.73 1359.06 o
-7 6 3 1601.00 1929.19 1529.57 o
-6 6 3 985.47 1056.14 1136.43 o
-5 6 3 163.84 234.61 949.99 o
-4 6 3 10179.20 8829.34 3351.34 o
-3 6 3 2992.19 2845.46 2040.25 o
0 6 3 29547.17 25185.39 10231.14 o
3 6 3 3620.82 3539.71 2625.27 o
4 6 3 9925.67 10891.63 3922.59 o
5 6 3 176.34 464.67 1325.42 o
6 6 3 1149.70 1505.38 1417.36 o
7 6 3 1768.81 2398.29 1785.41 o
-8 7 3 1124.59 1670.46 1783.16 o
-6 7 3 475.87 672.85 896.87 o
-5 7 3 1849.52 1556.42 1376.93 o
-4 7 3 4973.98 5078.83 2256.74 o
-2 7 3 1502.98 1149.64 1275.11 o
-1 7 3 1244.48 906.29 1351.94 o
0 7 3 2917.60 4289.97 2681.37 o
1 7 3 1708.64 1392.05 1013.37 o
2 7 3 1229.79 2000.87 3841.76 o
4 7 3 4783.63 5536.85 2776.56 o
5 7 3 1729.34 1620.18 1731.61 o
6 7 3 465.41 881.11 1084.29 o
8 7 3 1046.06 1410.98 1706.73 o
-7 8 3 123.20 119.01 453.75 o
-6 8 3 397.30 721.68 922.17 o
-5 8 3 1071.33 838.14 1246.98 o
-4 8 3 1760.07 1966.77 1383.62 o
-3 8 3 5713.34 6565.52 3008.68 o
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