#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181877 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105887.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_2105887
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.2408
_cell_length_b                   11.7808
_cell_length_c                   11.9635
_exptl_crystal_F_000             832.00
_reflns_d_resolution_high        0.7010
_cod_data_source_file            xk5015cmpd_2_21.8_kbarsup15.hkl
_cod_data_source_block           cmpd_2_21.8_kbar
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s3ptc2_4 in P2(1)2(1)2(1)  21.8 kbar'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            218.67
_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 8666.18 7830.74 578.82 o
4 0 0 19.71 21.08 18.31 o
6 0 0 18822.10 18698.41 5335.27 o
1 1 0 12044.68 7605.14 626.47 o
2 1 0 20113.23 18308.65 1004.57 o
3 1 0 9840.87 9488.37 478.25 o
4 1 0 16863.98 15460.77 1116.42 o
5 1 0 16720.26 18769.21 1169.49 o
6 1 0 5562.28 6169.30 572.30 o
7 1 0 566.63 438.41 161.76 o
0 2 0 929.10 1166.05 209.24 o
2 2 0 10335.95 9090.85 571.02 o
3 2 0 531.89 519.77 55.07 o
4 2 0 1576.07 1677.18 163.92 o
5 2 0 3797.29 4297.09 321.99 o
6 2 0 0.31 8.55 19.86 o
7 2 0 14972.53 14777.92 1791.69 o
8 2 0 379.15 313.63 179.17 o
2 3 0 10568.62 10118.66 911.97 o
3 3 0 13406.41 13265.03 665.24 o
4 3 0 21489.40 21774.49 1208.07 o
5 3 0 14209.63 15196.25 878.55 o
6 3 0 4531.35 4953.34 512.74 o
7 3 0 70.38 73.79 64.03 o
8 3 0 507.80 462.34 183.73 o
1 4 0 6273.73 6172.83 877.85 o
2 4 0 19347.79 17321.25 1539.30 o
3 4 0 2971.84 2921.18 193.20 o
4 4 0 171.60 194.57 57.00 o
5 4 0 104.90 94.74 38.53 o
6 4 0 6849.78 7099.07 582.11 o
7 4 0 996.91 948.54 247.88 o
8 4 0 8023.68 7713.57 1068.80 o
1 5 0 450.76 404.31 162.58 o
2 5 0 19984.11 19086.60 2042.00 o
3 5 0 21006.62 20630.80 1288.65 o
4 5 0 19855.84 23033.95 1426.28 o
5 5 0 9555.52 10032.92 769.09 o
6 5 0 1690.81 1718.88 233.33 o
7 5 0 472.42 567.63 194.28 o
8 5 0 25.46 16.81 42.79 o
0 6 0 2073.24 1583.22 844.28 o
1 6 0 21461.90 17998.98 3982.45 o
2 6 0 310.72 315.33 118.32 o
3 6 0 1559.84 1527.80 200.07 o
4 6 0 74.39 69.01 38.87 o
5 6 0 942.25 925.10 139.60 o
6 6 0 707.61 746.95 133.49 o
7 6 0 8149.63 7978.90 1280.05 o
1 7 0 3793.87 3730.84 503.94 o
2 7 0 24055.84 24063.14 2178.85 o
3 7 0 15436.66 16640.52 1162.46 o
4 7 0 6764.20 8351.45 645.19 o
5 7 0 3260.22 3708.80 333.63 o
6 7 0 6555.18 6582.63 682.38 o
0 8 0 25626.81 22935.39 2963.85 o
1 8 0 804.15 947.53 179.96 o
2 8 0 13134.71 14101.69 1419.58 o
3 8 0 2086.85 1950.87 292.93 o
4 8 0 58.58 136.97 68.59 o
5 8 0 2091.89 2479.71 338.47 o
6 8 0 7271.79 6019.32 1967.77 o
1 9 0 4419.55 3772.71 775.85 o
2 9 0 10930.81 9463.05 1485.17 o
3 9 0 5873.88 6095.84 632.68 o
4 9 0 3870.93 4383.62 589.86 o
5 9 0 4638.57 5462.89 581.49 o
6 9 0 3840.78 3626.34 558.02 o
2 10 0 672.56 471.93 185.97 o
3 10 0 1778.13 1590.10 285.24 o
4 10 0 346.26 430.11 166.81 o
5 10 0 2274.34 2724.09 637.00 o
6 10 0 155.89 118.61 83.81 o
3 11 0 7584.76 6850.49 1188.58 o
4 11 0 3883.19 3625.50 773.83 o
5 11 0 2845.33 2619.29 638.63 o
2 0 1 4594.45 4579.48 448.57 o
3 0 1 48.70 57.12 13.83 o
4 0 1 22272.20 22179.62 1197.39 o
5 0 1 1646.32 1601.86 156.44 o
6 0 1 332.47 320.48 83.76 o
7 0 1 4799.62 4728.94 1031.93 o
-7 1 1 3435.89 3086.09 607.49 o
-6 1 1 5075.06 5422.82 518.77 o
-5 1 1 16113.09 13221.03 1588.01 o
-4 1 1 17453.77 16991.06 844.72 o
-3 1 1 10146.73 9339.12 733.13 o
-2 1 1 5766.93 5569.02 722.17 o
2 1 1 7303.12 6837.77 421.15 o
3 1 1 9570.16 10009.14 593.12 o
4 1 1 19088.43 18978.66 949.20 o
5 1 1 17872.05 18796.54 1040.18 o
6 1 1 4435.38 4859.42 414.33 o
7 1 1 3890.23 4665.32 628.97 o
8 1 1 2266.69 1521.53 582.11 o
-8 2 1 3660.98 3521.99 704.81 o
-7 2 1 779.64 885.51 292.00 o
-6 2 1 3957.72 3174.45 470.73 o
-5 2 1 13647.74 10427.17 684.51 o
-4 2 1 2248.13 2396.88 210.00 o
-3 2 1 20180.86 21303.64 1155.85 o
-2 2 1 17221.64 16374.12 741.67 o
-1 2 1 7197.20 7323.93 399.64 o
0 2 1 36700.84 21277.55 4636.25 o
1 2 1 6608.43 6955.88 386.74 o
2 2 1 14338.36 14344.97 1093.87 o
3 2 1 19771.27 18963.89 937.35 o
4 2 1 2519.19 2705.46 175.94 o
5 2 1 13159.14 14261.88 744.85 o
6 2 1 3724.40 3988.70 435.51 o
7 2 1 1020.83 1347.62 290.44 o
8 2 1 3525.29 3882.69 598.50 o
-7 3 1 997.35 750.49 273.18 o
-6 3 1 4730.54 4055.39 568.04 o
-5 3 1 8997.62 7571.82 592.77 o
-4 3 1 9467.32 9729.02 549.66 o
-3 3 1 23171.41 22191.32 1836.74 o
-2 3 1 29164.86 28232.89 1322.52 o
-1 3 1 14674.24 13612.09 865.95 o
0 3 1 16397.37 15327.84 682.13 o
1 3 1 21052.50 18361.62 1363.76 o
2 3 1 26694.60 23985.65 2009.46 o
3 3 1 22946.21 22909.12 1050.01 o
4 3 1 10112.97 10067.10 500.71 o
5 3 1 8422.40 9282.90 532.44 o
6 3 1 4876.29 5306.75 613.20 o
7 3 1 566.97 822.13 222.31 o
8 3 1 1952.42 2253.34 544.15 o
-7 4 1 3284.67 2359.27 735.87 o
-6 4 1 2125.79 953.63 827.81 o
-5 4 1 6796.15 7610.60 674.93 o
-4 4 1 27914.94 24970.75 1649.22 o
-3 4 1 4705.61 4699.91 473.65 o
-2 4 1 16550.62 15325.10 855.92 o
-1 4 1 32192.54 28993.98 1687.83 o
0 4 1 77.48 77.64 20.61 o
1 4 1 26835.30 22977.69 1969.17 o
2 4 1 15836.01 17437.06 1197.45 o
3 4 1 5287.67 5030.41 286.42 o
4 4 1 26290.79 25979.67 669.69 o
5 4 1 7481.33 7197.04 443.76 o
6 4 1 3023.79 3653.67 362.88 o
7 4 1 3041.56 3632.14 710.39 o
8 4 1 99.74 88.21 97.06 o
-7 5 1 3300.87 2038.64 681.84 o
-6 5 1 1920.81 1334.24 858.68 o
-5 5 1 3387.35 3738.88 418.18 o
-4 5 1 12715.36 13894.43 931.47 o
-3 5 1 15109.42 14576.06 1172.30 o
-2 5 1 3217.91 3055.11 244.62 o
-1 5 1 7794.95 7795.77 514.66 o
0 5 1 9897.28 10371.85 998.57 o
1 5 1 7131.83 6587.72 535.36 o
2 5 1 3142.47 2906.57 382.75 o
3 5 1 15520.01 16200.49 1000.27 o
4 5 1 13919.17 12858.44 814.80 o
5 5 1 3548.83 3408.33 323.42 o
6 5 1 1723.29 1972.33 290.62 o
7 5 1 3037.19 3434.82 696.64 o
8 5 1 1665.00 1728.23 475.83 o
-7 6 1 157.09 79.59 128.27 o
-6 6 1 5173.48 5597.27 588.93 o
-5 6 1 9221.74 10531.02 1218.47 o
-4 6 1 493.85 460.10 124.68 o
-3 6 1 40430.04 37191.68 5582.77 o
-2 6 1 18728.18 20247.77 1939.00 o
-1 6 1 3093.26 3256.98 270.35 o
0 6 1 13411.84 14296.84 2749.39 o
1 6 1 3618.82 3668.17 357.22 o
2 6 1 18280.78 19135.78 1730.97 o
3 6 1 37789.55 40000.63 2324.71 o
4 6 1 463.12 435.57 87.02 o
5 6 1 10169.57 11292.90 800.46 o
6 6 1 4995.62 5892.31 602.57 o
7 6 1 178.37 204.14 147.78 o
-7 7 1 2843.04 2418.00 776.17 o
-6 7 1 1577.26 1941.91 310.43 o
-5 7 1 4394.47 4856.67 528.31 o
-4 7 1 5025.53 4718.87 806.16 o
-3 7 1 6194.74 6503.65 754.87 o
-2 7 1 18550.69 21512.79 1885.12 o
-1 7 1 14367.57 14965.90 949.04 o
0 7 1 644.79 754.14 170.07 o
1 7 1 14446.71 13734.86 1058.82 o
2 7 1 17655.24 17766.40 1660.54 o
3 7 1 6083.51 6907.61 685.24 o
4 7 1 5776.46 5628.82 553.77 o
5 7 1 4731.18 4586.04 493.21 o
6 7 1 1074.29 921.69 185.35 o
7 7 1 2788.18 2999.89 667.68 o
-7 8 1 4252.03 3207.34 937.96 o
-6 8 1 3441.31 3944.76 820.73 o
-5 8 1 2338.46 2649.56 375.79 o
-4 8 1 9718.48 10020.52 1384.91 o
-3 8 1 4161.61 3836.15 625.55 o
-2 8 1 9642.84 11467.63 1057.94 o
-1 8 1 13725.85 13938.30 914.45 o
0 8 1 698.11 1138.37 146.17 o
1 8 1 13041.83 10353.58 1359.97 o
2 8 1 9094.37 9687.63 817.63 o
3 8 1 5342.35 5549.15 605.47 o
4 8 1 9676.38 10460.26 763.67 o
5 8 1 1958.28 1529.45 303.83 o
6 8 1 3507.03 3604.62 380.55 o
7 8 1 4686.68 4776.04 1024.23 o
-6 9 1 3621.18 4561.62 880.83 o
-5 9 1 2652.00 3093.59 521.30 o
-4 9 1 4823.37 5667.10 735.17 o
-3 9 1 5136.58 5322.33 570.87 o
-2 9 1 9144.88 11219.18 1219.91 o
-1 9 1 8124.09 8605.86 605.68 o
0 9 1 9046.87 8984.53 596.33 o
1 9 1 9928.75 9232.85 706.46 o
2 9 1 9353.68 9479.06 714.94 o
3 9 1 4611.13 4804.92 443.58 o
4 9 1 3802.09 4248.77 504.04 o
5 9 1 2743.90 2665.17 400.25 o
6 9 1 3558.36 3478.50 436.74 o
7 9 1 1610.83 1599.02 568.25 o
-6 10 1 3589.06 3764.32 797.96 o
-5 10 1 2830.73 3108.87 687.74 o
-4 10 1 662.91 721.07 231.24 o
-3 10 1 10511.67 11935.47 2075.45 o
-2 10 1 4432.04 4207.73 766.11 o
-1 10 1 255.63 238.92 101.72 o
0 10 1 10002.48 9273.82 721.82 o
1 10 1 194.86 231.33 81.53 o
2 10 1 4237.85 4182.95 416.69 o
3 10 1 11334.48 11667.96 1119.36 o
4 10 1 549.35 482.26 145.93 o
5 10 1 2166.59 2131.72 487.14 o
6 10 1 4225.60 4554.64 710.39 o
7 10 1 320.76 329.07 254.48 o
-6 11 1 2835.00 2828.02 687.63 o
-5 11 1 1076.70 1050.80 379.46 o
-4 11 1 1561.60 1916.51 523.80 o
-3 11 1 4925.48 4572.54 888.69 o
-2 11 1 7573.02 8943.16 1190.62 o
-1 11 1 8557.47 8619.89 866.72 o
0 11 1 3694.75 3808.15 599.63 o
1 11 1 8974.30 8563.96 704.92 o
2 11 1 7460.03 7803.89 679.59 o
3 11 1 4344.82 5199.59 686.97 o
4 11 1 2092.50 2692.45 717.05 o
5 11 1 1341.84 1749.87 399.81 o
6 11 1 2791.27 3159.97 829.20 o
7 11 1 3622.93 2327.90 737.19 o
-4 12 1 3409.44 3302.77 754.68 o
-3 12 1 1663.70 1808.43 522.66 o
-2 12 1 2177.90 2061.11 564.91 o
-1 12 1 4987.49 4512.79 919.61 o
0 12 1 941.60 879.39 356.20 o
1 12 1 4830.96 4634.56 1070.26 o
2 12 1 3172.20 3309.35 589.92 o
3 12 1 1466.16 1867.15 409.10 o
4 12 1 3029.36 3506.66 605.19 o
5 12 1 1205.42 1649.01 574.87 o
6 12 1 1599.42 901.18 431.20 o
-3 13 1 3482.77 2890.92 719.75 o
2 0 2 8528.00 8363.04 1070.94 o
4 0 2 5.25 8.53 7.41 o
5 0 2 23746.44 25044.66 1338.30 o
6 0 2 3682.49 3971.22 429.71 o
7 0 2 508.98 541.79 199.37 o
-7 1 2 8412.94 6938.39 836.49 o
-6 1 2 5856.89 5507.22 646.71 o
-5 1 2 1821.67 1971.35 232.08 o
-4 1 2 672.76 663.23 203.80 o
-3 1 2 3760.15 3982.88 619.48 o
-2 1 2 6733.79 7472.76 979.65 o
2 1 2 8065.90 7953.00 1026.20 o
3 1 2 2619.51 2404.16 234.41 o
4 1 2 864.17 914.01 121.70 o
5 1 2 2436.06 2520.11 226.57 o
6 1 2 4714.50 4841.11 412.02 o
7 1 2 7199.50 7263.76 819.85 o
-6 2 2 9200.00 8096.18 764.61 o
-5 2 2 1076.56 1197.67 160.87 o
-4 2 2 31376.52 32971.84 2778.20 o
-3 2 2 2139.94 2295.61 435.66 o
-1 2 2 1094.50 861.34 193.46 o
0 2 2 2538.86 1884.01 184.44 o
1 2 2 995.50 888.13 210.97 o
2 2 2 35887.31 36729.04 4366.18 o
3 2 2 2167.42 2161.91 197.12 o
4 2 2 30798.27 31028.31 1850.71 o
5 2 2 1077.50 1142.47 116.63 o
6 2 2 10610.63 11226.70 1108.27 o
7 2 2 78.71 89.48 91.01 o
8 2 2 792.79 965.50 337.78 o
-6 3 2 8919.66 6614.06 1226.17 o
-5 3 2 1192.09 1030.22 154.64 o
-4 3 2 3224.09 2852.08 368.41 o
-3 3 2 558.08 449.37 56.43 o
-2 3 2 18529.39 18809.81 1027.65 o
-1 3 2 27986.71 27031.74 1782.26 o
1 3 2 24516.03 21914.69 1382.63 o
2 3 2 21626.71 19926.77 1216.05 o
3 3 2 380.72 506.60 90.95 o
4 3 2 3666.08 3682.69 266.40 o
5 3 2 1854.64 1866.61 195.13 o
6 3 2 7897.79 8197.58 701.44 o
7 3 2 6677.90 7886.52 1228.64 o
8 3 2 4302.64 4672.60 877.96 o
-6 4 2 45.71 -35.94 75.33 o
-5 4 2 19386.27 13405.97 1130.40 o
-4 4 2 1193.89 1092.98 192.85 o
-3 4 2 30973.63 30113.52 1552.40 o
-2 4 2 888.13 843.24 97.92 o
-1 4 2 16166.33 15685.77 878.62 o
0 4 2 3491.14 3800.52 227.16 o
1 4 2 14902.16 14984.32 725.54 o
2 4 2 877.71 854.91 99.34 o
3 4 2 31838.91 31020.21 1887.62 o
4 4 2 1176.24 1158.37 144.62 o
5 4 2 20213.61 21172.26 1173.14 o
6 4 2 67.15 64.09 51.77 o
7 4 2 2670.53 3135.50 651.56 o
8 4 2 25.98 77.53 92.33 o
-6 5 2 4552.05 4019.86 1199.81 o
-5 5 2 3387.90 1905.08 390.85 o
-4 5 2 1308.84 1329.26 218.35 o
-3 5 2 3270.01 2861.10 292.93 o
-2 5 2 6075.59 6053.50 394.79 o
-1 5 2 27731.36 28535.94 1700.57 o
0 5 2 45688.36 39680.65 2798.16 o
1 5 2 28729.64 28064.43 2250.56 o
2 5 2 5559.58 5767.58 380.04 o
3 5 2 3316.93 3363.17 297.25 o
4 5 2 1519.18 1678.29 233.29 o
5 5 2 3837.49 4048.64 435.82 o
6 5 2 4772.07 5166.59 631.83 o
7 5 2 6324.21 7531.05 1208.40 o
-6 6 2 7424.36 7149.25 921.35 o
-5 6 2 1671.18 1229.69 305.84 o
-4 6 2 22508.78 21625.47 2584.90 o
-3 6 2 1135.41 1086.78 135.50 o
-2 6 2 31945.67 32906.76 2352.52 o
-1 6 2 727.97 674.39 82.13 o
0 6 2 7340.58 6594.75 580.47 o
1 6 2 589.35 626.59 98.00 o
2 6 2 27081.84 28632.29 1801.04 o
3 6 2 1258.09 1165.22 145.56 o
4 6 2 22860.88 25982.20 1594.61 o
5 6 2 1622.26 1701.62 259.16 o
6 6 2 7295.78 7530.34 718.43 o
7 6 2 79.65 71.84 87.39 o
-6 7 2 5636.65 4219.94 1053.59 o
-5 7 2 1033.36 1220.52 290.86 o
-4 7 2 392.97 388.01 148.95 o
-3 7 2 377.07 469.95 118.86 o
-2 7 2 11377.43 11820.73 1191.63 o
-1 7 2 20339.26 21087.57 1307.22 o
0 7 2 19691.03 18499.39 1206.88 o
1 7 2 21510.68 22272.45 1896.21 o
2 7 2 13454.58 13996.17 909.34 o
3 7 2 513.34 520.25 102.11 o
4 7 2 340.96 320.34 102.21 o
5 7 2 1427.66 1655.57 264.34 o
6 7 2 5343.99 5557.93 619.64 o
7 7 2 6176.03 6809.92 838.35 o
-6 8 2 365.20 290.95 149.43 o
-5 8 2 13556.03 14918.89 1563.42 o
-4 8 2 1092.84 1148.21 275.24 o
-3 8 2 20408.38 25565.80 1929.29 o
-2 8 2 1138.54 1315.87 186.34 o
-1 8 2 8383.36 8563.47 591.10 o
0 8 2 435.30 461.41 87.13 o
1 8 2 10048.71 10215.99 720.40 o
2 8 2 993.89 1078.70 159.05 o
3 8 2 20504.96 20608.98 1309.35 o
4 8 2 1148.30 683.55 311.35 o
5 8 2 12814.96 13433.92 1128.07 o
6 8 2 407.08 511.30 152.51 o
7 8 2 605.62 615.89 231.99 o
-6 9 2 2940.83 3316.79 706.92 o
-5 9 2 2115.06 2415.83 461.56 o
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0 9 2 22020.58 19982.14 1345.25 o
1 9 2 10252.29 10261.76 743.02 o
2 9 2 4639.78 5107.33 448.60 o
3 9 2 2490.65 2428.91 277.45 o
4 9 2 150.98 109.40 62.61 o
5 9 2 2311.77 2544.45 365.13 o
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7 9 2 2697.83 1228.64 1292.04 o
-6 10 2 3822.04 3717.40 670.03 o
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-3 10 2 482.24 422.46 171.13 o
-2 10 2 13583.06 16312.24 1328.25 o
-1 10 2 2309.14 2294.83 284.91 o
0 10 2 311.17 310.00 85.93 o
1 10 2 2087.91 2174.49 264.75 o
2 10 2 15500.25 17300.34 1393.05 o
3 10 2 577.08 665.60 141.18 o
4 10 2 14009.95 14902.74 1139.87 o
5 10 2 2.62 22.40 41.95 o
6 10 2 3536.36 3875.74 642.17 o
7 10 2 355.23 293.06 166.09 o
-5 11 2 575.32 787.48 268.90 o
-4 11 2 109.99 180.48 123.11 o
-3 11 2 713.82 830.16 261.92 o
-2 11 2 4956.48 5146.72 603.68 o
-1 11 2 9214.35 10192.69 1066.10 o
0 11 2 6315.62 7270.14 891.05 o
1 11 2 12245.18 12732.11 933.50 o
2 11 2 4792.30 5554.74 513.55 o
3 11 2 452.98 516.81 125.29 o
4 11 2 140.78 121.69 73.22 o
5 11 2 273.92 207.26 103.05 o
6 11 2 2399.50 2269.41 474.34 o
7 11 2 2893.78 3054.46 603.33 o
-4 12 2 360.54 416.27 238.92 o
-3 12 2 10487.37 12420.89 1450.53 o
-2 12 2 225.54 213.26 108.37 o
-1 12 2 2972.42 3063.96 526.53 o
0 12 2 1247.92 1341.18 265.94 o
1 12 2 2762.63 3155.53 432.78 o
2 12 2 149.07 186.38 79.69 o
3 12 2 10905.99 8931.40 2365.53 o
4 12 2 398.95 348.39 136.12 o
5 12 2 6175.91 6706.59 936.14 o
6 12 2 299.97 134.82 112.52 o
7 12 2 211.04 197.12 213.26 o
-3 13 2 2121.36 1392.69 472.01 o
-2 13 2 1918.96 1993.08 577.46 o
-1 13 2 5202.85 5342.08 1057.57 o
0 13 2 7315.83 7855.90 1001.01 o
1 13 2 5725.75 5211.00 881.36 o
2 13 2 1343.89 1458.20 246.40 o
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