#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181878 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105935.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_2105935
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.1941
_cell_length_b                   11.5906
_cell_length_c                   12.3616
_exptl_crystal_F_000             1120.00
_reflns_d_resolution_high        0.7092
_cod_data_source_file            xk5015cmpd_6_38.0_kbarsup59.hkl
_cod_data_source_block           cmpd_6_38.0_kbar
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' S3PTI4 in P2(1)2(1)2(1) P = 38.0 kbar'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            290.34
_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 18644.15 9288.66 1610.73 o
4 0 0 20673.10 26462.71 1004.47 o
6 0 0 1755.41 2005.02 265.32 o
8 0 0 38.38 -74.58 179.30 o
1 1 0 2474.52 2686.51 658.09 o
2 1 0 2528.46 4089.14 501.59 o
4 1 0 43210.79 46282.36 1108.81 o
5 1 0 873.80 617.37 85.16 o
6 1 0 10968.40 12846.11 575.10 o
7 1 0 16819.23 19067.13 836.94 o
8 1 0 5024.83 4670.89 540.05 o
9 1 0 4141.18 3638.77 1121.28 o
0 2 0 173.40 49.74 38.16 o
2 2 0 34624.03 21776.07 3745.63 o
4 2 0 9687.38 6974.80 320.44 o
5 2 0 21512.13 26742.64 823.22 o
6 2 0 4826.42 4869.90 321.75 o
7 2 0 402.27 710.16 157.34 o
8 2 0 263.42 384.00 148.07 o
1 3 0 46008.50 45217.78 9589.92 o
2 3 0 17065.72 16812.22 622.23 o
3 3 0 24558.44 24033.82 686.16 o
5 3 0 837.21 672.95 97.99 o
6 3 0 86.49 -19.43 180.51 o
8 3 0 17175.70 18846.42 1283.72 o
0 4 0 34587.96 40198.71 7866.73 o
1 4 0 24434.03 15008.71 1944.82 o
3 4 0 23707.44 23780.27 907.68 o
4 4 0 60062.87 66191.09 1975.57 o
7 4 0 736.31 970.74 229.20 o
8 4 0 352.32 373.17 172.77 o
9 4 0 2635.01 2225.03 539.22 o
2 5 0 67414.80 76712.82 2609.98 o
3 5 0 12683.48 12311.11 707.85 o
4 5 0 47.79 293.30 66.45 o
5 5 0 4850.06 5072.37 389.77 o
6 5 0 203.58 187.58 60.81 o
7 5 0 9976.77 11256.50 814.16 o
9 5 0 1007.29 389.03 218.73 o
0 6 0 41301.65 27166.91 3021.50 o
1 6 0 11818.60 8051.32 1109.01 o
2 6 0 19237.80 15603.79 688.06 o
3 6 0 7025.80 7799.70 458.43 o
5 6 0 19444.58 23043.04 1029.25 o
6 6 0 932.45 989.14 190.12 o
7 6 0 1895.54 1951.68 315.06 o
8 6 0 4.95 -109.14 105.14 o
2 7 0 20796.89 23426.01 945.05 o
3 7 0 10238.44 12838.27 646.30 o
4 7 0 7051.01 7890.25 507.84 o
6 7 0 1863.72 2135.41 460.63 o
7 7 0 4275.41 3507.61 436.18 o
0 8 0 28966.54 26642.21 3702.66 o
1 8 0 41.99 84.55 39.99 o
2 8 0 284.80 483.38 103.37 o
3 8 0 7491.95 8923.23 539.23 o
5 8 0 744.87 979.72 178.26 o
6 8 0 25642.88 29049.93 1396.62 o
8 8 0 1753.39 670.25 760.03 o
2 9 0 18543.53 22523.87 975.74 o
4 9 0 708.25 424.96 131.61 o
5 9 0 953.16 983.69 197.04 o
6 9 0 7574.51 8517.04 711.34 o
7 9 0 1762.68 1761.29 394.68 o
0 10 0 4455.26 3852.98 976.40 o
1 10 0 14607.68 14281.37 1178.31 o
3 10 0 36.94 49.74 42.33 o
4 10 0 755.56 744.83 486.79 o
5 10 0 11566.08 10961.22 825.81 o
7 10 0 2035.93 1157.58 374.17 o
1 11 0 1023.80 1656.94 470.42 o
2 11 0 19073.38 23079.44 1379.50 o
3 11 0 8951.67 10233.73 710.59 o
4 11 0 671.10 682.12 181.08 o
5 11 0 68.14 -7.37 74.39 o
2 12 0 10626.46 14122.00 1686.86 o
3 12 0 1671.04 2076.35 371.42 o
4 12 0 5888.23 6371.82 888.41 o
5 12 0 5.80 38.72 65.55 o
6 12 0 7185.60 7486.48 1786.26 o
4 13 0 1405.35 920.45 337.18 o
5 13 0 530.87 309.64 203.14 o
6 13 0 125.36 406.33 437.20 o
2 0 1 16910.30 13253.09 1405.66 o
4 0 1 13331.42 12430.37 486.73 o
5 0 1 23484.86 26781.87 1229.22 o
6 0 1 16205.20 18734.65 732.83 o
7 0 1 3387.13 3816.61 320.43 o
8 0 1 11452.09 9545.14 1238.09 o
-8 1 1 6967.30 7457.88 766.76 o
-7 1 1 11008.39 12455.57 632.96 o
-6 1 1 4407.55 5563.89 319.23 o
-5 1 1 23742.46 27706.69 1194.10 o
-4 1 1 34155.08 40025.70 2050.82 o
-2 1 1 3199.59 2131.15 213.99 o
2 1 1 2298.00 1419.03 197.02 o
4 1 1 31778.45 37571.16 1877.65 o
5 1 1 25676.10 29391.75 1370.07 o
6 1 1 4412.28 5348.99 318.08 o
7 1 1 11115.02 11777.47 647.30 o
8 1 1 6496.15 7037.53 610.52 o
9 1 1 1660.28 713.35 463.70 o
-8 2 1 379.43 434.88 149.86 o
-7 2 1 9738.18 10775.68 691.64 o
-6 2 1 1053.52 1550.66 179.22 o
-5 2 1 5952.34 5498.41 310.16 o
-4 2 1 29268.09 39611.48 3175.03 o
-2 2 1 942.05 589.89 204.08 o
-1 2 1 19369.92 18627.35 1161.70 o
1 2 1 18332.91 19839.47 936.42 o
2 2 1 1041.31 720.62 187.64 o
4 2 1 27931.75 38448.85 2667.72 o
5 2 1 5963.23 5234.61 292.82 o
6 2 1 712.50 1009.83 152.06 o
7 2 1 9477.17 10500.10 681.76 o
8 2 1 477.29 302.04 123.35 o
-8 3 1 2240.05 2459.76 397.12 o
-5 3 1 15240.90 19549.12 1122.46 o
-3 3 1 40704.66 36604.97 2534.82 o
-2 3 1 25151.07 23289.28 835.60 o
0 3 1 17196.53 12608.66 2536.02 o
1 3 1 75232.17 59335.72 5215.75 o
2 3 1 26019.15 25912.88 1343.32 o
3 3 1 39083.08 37280.69 1798.87 o
5 3 1 14411.75 15726.31 1128.24 o
8 3 1 2035.61 2174.09 377.69 o
-9 4 1 2851.14 2998.47 786.29 o
-8 4 1 4774.16 4269.35 561.88 o
-7 4 1 4189.45 3984.89 410.09 o
-4 4 1 15515.03 15654.99 1119.22 o
-3 4 1 12420.40 7475.79 1175.06 o
-1 4 1 33431.44 31253.23 1656.37 o
0 4 1 19310.41 9375.29 1968.75 o
1 4 1 35551.22 34173.72 1129.49 o
3 4 1 12481.96 10390.38 557.29 o
4 4 1 16240.98 15940.80 954.92 o
7 4 1 3629.09 3482.38 417.80 o
8 4 1 4756.67 3978.95 596.59 o
9 4 1 2771.28 1476.65 966.51 o
-9 5 1 1392.10 882.97 356.31 o
-7 5 1 543.23 634.81 158.85 o
-6 5 1 3567.57 4616.77 421.07 o
-5 5 1 17840.18 19225.40 947.50 o
-4 5 1 20841.64 22933.47 1291.91 o
-3 5 1 38888.60 39871.70 1991.23 o
-2 5 1 110.09 169.11 52.06 o
2 5 1 387.25 453.94 91.80 o
3 5 1 39219.88 38876.84 2674.85 o
4 5 1 19524.04 21047.98 904.43 o
5 5 1 15795.51 16568.52 864.91 o
6 5 1 3824.37 4604.52 425.60 o
7 5 1 746.19 784.03 191.66 o
9 5 1 1396.23 702.40 437.38 o
-8 6 1 1005.17 421.72 369.25 o
-7 6 1 7114.13 8411.04 636.15 o
-6 6 1 10264.19 9986.12 673.08 o
-5 6 1 2059.96 2200.95 313.80 o
-3 6 1 25566.52 29954.31 1413.28 o
-2 6 1 4270.72 3403.35 293.26 o
-1 6 1 8707.18 5744.42 922.44 o
0 6 1 11846.99 10337.58 736.18 o
1 6 1 8084.76 6791.68 335.60 o
2 6 1 4166.24 4120.63 276.80 o
3 6 1 26212.70 31765.40 1563.13 o
5 6 1 2015.83 1993.98 277.61 o
6 6 1 10677.87 10199.08 687.90 o
7 6 1 8250.58 9102.51 729.49 o
8 6 1 925.14 563.46 303.58 o
-9 7 1 1372.10 4982.35 1600.86 o
-7 7 1 4698.75 2868.29 757.48 o
-6 7 1 6294.14 6926.89 558.79 o
-4 7 1 5451.48 5292.55 422.23 o
-3 7 1 648.04 829.78 148.71 o
-2 7 1 32662.41 32641.69 1992.14 o
0 7 1 1113.80 1499.84 229.65 o
2 7 1 32385.47 32745.26 1722.65 o
3 7 1 896.37 1066.69 158.88 o
4 7 1 4472.58 4198.94 352.60 o
6 7 1 6372.23 6916.84 557.37 o
7 7 1 4899.70 5373.03 579.40 o
-8 8 1 3459.42 2542.01 571.47 o
-6 8 1 2317.11 2496.64 328.06 o
-5 8 1 18845.50 21760.04 1109.94 o
-3 8 1 5031.77 4992.00 409.00 o
-2 8 1 17039.03 17414.34 984.11 o
-1 8 1 2182.23 1852.47 214.60 o
0 8 1 612.28 513.99 87.98 o
1 8 1 2894.53 2808.91 223.36 o
2 8 1 16765.38 17733.49 921.84 o
3 8 1 5003.75 4782.76 401.70 o
5 8 1 19667.09 21289.43 1102.83 o
6 8 1 2547.23 2658.83 365.13 o
8 8 1 3427.25 2242.42 1658.82 o
-7 9 1 600.33 425.64 183.21 o
-6 9 1 4702.24 4639.45 472.87 o
-5 9 1 2940.01 3596.77 396.33 o
-4 9 1 4364.20 4431.03 420.52 o
-2 9 1 9632.13 10467.90 696.11 o
2 9 1 9525.83 9847.75 612.11 o
4 9 1 4478.04 4459.37 426.13 o
5 9 1 2606.75 3093.07 364.29 o
6 9 1 4625.63 4523.83 486.35 o
7 9 1 696.82 628.85 330.63 o
-7 10 1 7126.40 4725.39 1061.92 o
-5 10 1 394.73 724.14 176.91 o
-4 10 1 2913.95 2869.30 693.68 o
-3 10 1 9096.38 10096.08 737.54 o
0 10 1 390.59 327.15 172.70 o
3 10 1 9135.95 9583.39 658.74 o
4 10 1 3503.70 3113.82 480.02 o
5 10 1 378.17 305.15 128.53 o
7 10 1 6784.44 3471.93 2865.70 o
-5 11 1 2429.82 2456.53 676.71 o
-4 11 1 2184.71 2042.35 335.59 o
-3 11 1 9380.35 10953.22 815.00 o
-2 11 1 6838.92 7032.69 837.26 o
-1 11 1 8160.67 8604.29 1161.68 o
1 11 1 7680.98 7740.13 1562.49 o
2 11 1 7166.54 7330.57 1093.12 o
3 11 1 9580.24 10496.25 873.51 o
4 11 1 1923.80 1639.44 292.43 o
7 11 1 409.83 -785.34 580.68 o
-6 12 1 2659.00 2949.39 761.97 o
-5 12 1 2286.98 1673.72 391.04 o
-4 12 1 1436.80 1903.48 467.70 o
-3 12 1 477.66 377.12 169.76 o
-2 12 1 6799.59 9853.73 1362.63 o
2 12 1 6716.41 7249.13 1630.20 o
3 12 1 399.82 186.13 263.28 o
4 12 1 1009.26 988.26 413.84 o
5 12 1 2007.55 960.26 1013.62 o
6 12 1 2359.11 2269.89 949.99 o
-5 13 1 2801.55 2638.30 602.96 o
-4 13 1 2471.00 2005.81 515.73 o
-2 13 1 4031.55 4072.46 1220.67 o
4 13 1 2798.79 3089.05 1120.96 o
5 13 1 2615.14 1187.70 878.10 o
6 13 1 1677.26 416.89 441.69 o
-5 14 1 229.74 -272.40 355.33 o
-4 14 1 1232.53 884.73 605.10 o
2 0 2 84294.78 85327.60 7238.82 o
4 0 2 346.89 226.92 55.47 o
5 0 2 87.21 98.66 41.59 o
6 0 2 984.67 1094.43 160.84 o
7 0 2 9930.61 10174.54 535.41 o
8 0 2 100.91 14.75 69.34 o
-8 1 2 637.15 584.12 283.41 o
-7 1 2 705.48 923.51 171.22 o
-6 1 2 4675.05 5042.88 362.26 o
-5 1 2 27312.46 32354.40 2001.96 o
-4 1 2 17580.62 17065.66 828.25 o
-2 1 2 10954.29 7930.70 772.96 o
2 1 2 12035.05 9073.81 855.12 o
4 1 2 18972.09 17544.56 921.69 o
5 1 2 23545.05 28337.84 1533.70 o
6 1 2 3985.53 4614.81 329.35 o
7 1 2 874.64 1112.84 189.71 o
8 1 2 537.85 449.56 218.65 o
-8 2 2 8665.89 9322.05 1302.26 o
-6 2 2 12245.46 13043.36 1139.85 o
-5 2 2 5113.16 5952.24 418.49 o
-4 2 2 28352.92 28013.48 990.96 o
-3 2 2 15100.16 13127.58 647.98 o
-2 2 2 63462.92 76888.55 6295.61 o
-1 2 2 4827.76 3920.05 628.23 o
2 2 2 63468.96 88815.13 9670.80 o
3 2 2 15033.48 12919.91 1032.82 o
4 2 2 32559.96 37174.68 2611.62 o
5 2 2 5105.64 5996.66 367.34 o
6 2 2 14181.93 16123.69 848.23 o
8 2 2 8105.70 8236.78 1151.50 o
10 2 2 38.26 1351.62 829.83 o
-8 3 2 3683.16 4929.20 934.46 o
-3 3 2 7789.79 7843.96 581.00 o
-2 3 2 19422.33 19146.10 1103.30 o
-1 3 2 27161.66 23882.27 7667.55 o
2 3 2 18601.70 18938.20 2715.57 o
3 3 2 7953.13 7561.56 1178.20 o
8 3 2 3196.57 3852.92 991.33 o
9 3 2 1591.82 1285.41 670.13 o
-9 4 2 2902.71 3428.01 904.57 o
-8 4 2 379.51 87.36 188.21 o
-7 4 2 12101.72 11580.06 1172.79 o
-4 4 2 2498.97 1801.96 180.26 o
-3 4 2 45467.73 45261.26 2144.77 o
-1 4 2 25004.04 24073.93 2220.75 o
0 4 2 23402.00 18016.94 1874.28 o
1 4 2 25093.77 23599.00 2708.16 o
3 4 2 48513.06 35493.01 8998.51 o
4 4 2 2467.08 2111.34 280.55 o
7 4 2 13353.77 16148.24 2369.96 o
8 4 2 397.46 5.10 329.89 o
9 4 2 2842.45 1892.99 670.20 o
-9 5 2 2104.82 1330.79 804.29 o
-7 5 2 643.28 915.71 219.72 o
-6 5 2 3861.99 5037.21 472.91 o
-5 5 2 15187.40 16168.85 1042.94 o
-4 5 2 33115.84 35079.68 1902.45 o
-2 5 2 9853.39 8070.71 659.35 o
-1 5 2 23220.52 23651.57 1610.55 o
1 5 2 22769.01 17604.45 2431.15 o
2 5 2 8753.07 8532.82 877.03 o
4 5 2 29906.19 28178.73 2347.76 o
5 5 2 14467.33 15482.02 938.68 o
6 5 2 4228.12 4893.39 515.04 o
7 5 2 763.82 800.42 203.58 o
-9 6 2 103.51 709.53 520.45 o
-8 6 2 8311.85 10330.40 1497.46 o
-7 6 2 208.62 135.88 92.10 o
-6 6 2 7418.08 6209.14 784.17 o
-3 6 2 8067.27 8015.30 545.71 o
-2 6 2 59148.27 67367.00 4317.31 o
-1 6 2 573.29 474.61 137.49 o
0 6 2 67973.42 56930.66 2629.75 o
1 6 2 801.63 422.50 111.34 o
2 6 2 65355.98 58790.26 10962.88 o
3 6 2 8076.65 8722.35 651.34 o
6 6 2 8233.00 8392.52 1626.28 o
7 6 2 189.56 5.85 82.04 o
8 6 2 7662.73 5388.73 2159.78 o
-7 7 2 2393.87 2622.65 464.66 o
-6 7 2 7451.22 7835.42 649.72 o
-5 7 2 8679.24 9837.51 650.99 o
-4 7 2 10499.93 12164.23 766.50 o
-3 7 2 3456.74 3517.12 488.67 o
-2 7 2 12104.47 11440.14 860.75 o
2 7 2 11323.61 11249.35 1264.08 o
4 7 2 9474.12 10354.71 704.17 o
5 7 2 7888.92 8392.71 708.17 o
6 7 2 8682.24 8001.65 717.44 o
7 7 2 2581.17 2140.86 485.86 o
-8 8 2 26.07 87.48 272.25 o
-6 8 2 612.12 627.84 180.11 o
-5 8 2 164.24 -46.81 72.48 o
-3 8 2 21871.39 24844.15 1364.18 o
-1 8 2 14357.73 15802.24 1247.09 o
0 8 2 116.36 125.03 49.45 o
1 8 2 13063.27 14921.59 1183.90 o
3 8 2 21323.39 22448.54 1265.49 o
5 8 2 171.43 -106.21 100.13 o
6 8 2 563.29 574.70 172.04 o
8 8 2 22.47 6.24 131.97 o
-8 9 2 2146.66 1807.42 904.79 o
-7 9 2 1470.08 1317.08 394.17 o
-6 9 2 2564.68 2724.14 476.63 o
-5 9 2 9943.89 10859.00 987.86 o
-4 9 2 5424.93 5432.56 522.94 o
-2 9 2 906.03 1024.72 234.84 o
-1 9 2 5982.78 6779.11 1388.25 o
1 9 2 6924.77 7833.50 789.66 o
2 9 2 703.22 582.47 176.15 o
4 9 2 6071.09 5449.38 521.05 o
5 9 2 10853.98 10011.72 819.62 o
6 9 2 2327.80 1745.94 362.54 o
7 9 2 1286.25 635.26 440.56 o
8 9 2 1912.25 3075.09 1158.16 o
-7 10 2 260.75 257.51 315.78 o
-6 10 2 2335.82 1709.26 808.97 o
-5 10 2 269.75 255.16 137.09 o
-4 10 2 4845.69 6379.34 722.44 o
-3 10 2 4422.35 4986.59 539.73 o
3 10 2 4403.88 4568.49 520.25 o
4 10 2 5177.80 5909.13 615.94 o
5 10 2 236.51 73.58 61.53 o
6 10 2 2412.33 725.26 524.68 o
7 10 2 237.47 114.89 135.40 o
-7 11 2 1498.92 2710.49 1096.20 o
-4 11 2 5412.46 6548.84 764.79 o
-3 11 2 1054.97 1131.93 256.60 o
-1 11 2 5306.58 6405.34 1097.15 o
1 11 2 4620.74 4915.95 1236.07 o
3 11 2 1187.92 842.63 747.76 o
4 11 2 5885.35 5930.50 930.25 o
-5 12 2 44.01 -32.97 124.31 o
-3 12 2 8880.43 11705.48 1556.72 o
-2 12 2 573.88 1284.04 455.20 o
3 12 2 9037.53 7466.83 2064.88 o
-5 13 2 4473.08 4385.95 950.65 o
-4 13 2 1654.64 1951.54 860.55 o
-3 13 2 88.80 91.21 191.16 o
-2 13 2 895.60 569.33 438.88 o
6 13 2 1455.44 364.53 413.66 o
-5 14 2 126.06 133.41 249.49 o
-3 14 2 175.49 128.10 223.97 o
3 0 3 712.21 878.66 247.19 o
4 0 3 8090.02 9533.83 2141.83 o
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6 0 3 290.41 198.66 81.89 o
8 0 3 1487.57 473.85 519.21 o
-8 1 3 1471.30 1411.97 676.22 o
-6 1 3 7833.75 10391.25 1337.57 o
-5 1 3 8697.41 9030.43 772.58 o
-3 1 3 60340.54 82228.74 10991.87 o
3 1 3 60270.45 88605.77 19434.94 o
5 1 3 9837.27 9502.67 770.47 o
6 1 3 8159.02 11455.21 2019.07 o
8 1 3 962.49 1073.44 289.55 o
-8 2 3 2391.50 2933.58 587.51 o
-3 2 3 35847.75 38046.66 2225.12 o
-2 2 3 19086.68 18838.05 2103.16 o
3 2 3 38671.46 40899.99 11748.10 o
8 2 3 2459.56 1902.07 597.99 o
9 2 3 67.60 264.90 304.39 o
-9 3 3 291.66 63.25 175.37 o
-8 3 3 4298.84 5456.64 851.53 o
-7 3 3 3097.20 3597.78 606.97 o
-4 3 3 10308.60 10623.80 921.11 o
-3 3 3 4035.16 6195.37 614.50 o
3 3 3 3182.64 3825.79 771.91 o
4 3 3 10186.06 7762.34 841.79 o
7 3 3 3461.15 2958.94 547.79 o
8 3 3 4340.06 3383.65 1084.31 o
9 3 3 332.10 359.13 263.16 o
-9 4 3 2482.56 2222.41 680.02 o
-7 4 3 631.87 865.46 295.17 o
-6 4 3 5387.23 6231.02 783.54 o
-5 4 3 41663.98 53514.50 4355.40 o
-4 4 3 3570.42 4266.06 528.21 o
-3 4 3 2354.31 1634.75 279.73 o
-2 4 3 9699.37 10705.05 1073.99 o
3 4 3 2213.63 1932.00 659.37 o
4 4 3 4123.93 4105.24 516.06 o
5 4 3 40771.65 46925.96 3481.98 o
6 4 3 5992.61 5997.06 761.99 o
7 4 3 433.80 584.22 233.07 o
9 4 3 2517.76 1076.54 873.23 o
-8 5 3 1781.45 1941.12 864.90 o
-7 5 3 11963.85 14339.51 1808.85 o
-6 5 3 5815.86 7605.26 891.85 o
-5 5 3 12480.58 14777.45 1272.09 o
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