#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181878 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105911.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_2105911
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.0551
_cell_length_b                   11.3435
_cell_length_c                   12.2008
_exptl_crystal_F_000             976.00
_reflns_d_resolution_high        0.7042
_cod_data_source_file            xk5015cmpd_4_48.2_kbarsup39.hkl
_cod_data_source_block           cmpd_4_48.2_kbar
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s3ptbr10 in P2(1)2(1)2(1) pressure = 48.2'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            286.78
_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 2335.05 2268.61 122.49 o
4 0 0 7177.42 7181.56 474.54 o
6 0 0 21091.42 20899.23 1262.78 o
8 0 0 6087.42 6570.21 834.65 o
1 1 0 7207.37 6999.92 171.72 o
2 1 0 12918.55 12843.55 295.03 o
3 1 0 13008.24 13324.57 362.34 o
4 1 0 31475.23 32489.84 657.30 o
5 1 0 5474.49 5974.46 436.97 o
6 1 0 798.29 774.16 187.83 o
7 1 0 9398.35 9110.41 645.24 o
8 1 0 8352.26 7821.00 643.63 o
9 1 0 7461.28 6309.02 885.18 o
0 2 0 69.42 76.11 36.40 o
1 2 0 82241.54 78697.04 1507.38 o
2 2 0 24712.79 25505.62 577.68 o
3 2 0 10207.79 10680.89 346.20 o
4 2 0 9433.17 9440.64 373.24 o
5 2 0 22546.43 22402.06 681.18 o
6 2 0 4327.34 4317.77 417.38 o
7 2 0 10228.02 9739.09 669.34 o
8 2 0 2570.68 2411.26 374.01 o
9 2 0 77.20 110.83 262.14 o
1 3 0 47359.28 45245.66 1063.49 o
2 3 0 15525.83 15531.37 302.99 o
3 3 0 20037.89 20309.07 501.99 o
4 3 0 17594.38 18163.95 540.66 o
5 3 0 1564.04 1566.20 185.26 o
6 3 0 137.30 224.47 121.98 o
7 3 0 1077.09 1032.72 241.85 o
8 3 0 15654.98 14680.02 965.77 o
9 3 0 8139.64 7814.06 1010.41 o
0 4 0 45076.61 45536.20 1291.04 o
1 4 0 15260.81 14924.89 316.93 o
2 4 0 21760.47 22375.62 404.28 o
3 4 0 17036.92 17391.01 409.86 o
4 4 0 33902.66 33986.40 769.57 o
5 4 0 2951.49 3012.50 261.08 o
6 4 0 5291.71 5838.75 466.76 o
7 4 0 101.83 181.53 156.40 o
8 4 0 4532.11 4566.16 563.17 o
9 4 0 1938.40 1979.48 548.52 o
1 5 0 576.66 562.46 68.34 o
2 5 0 46844.22 46870.83 828.19 o
3 5 0 22272.12 22974.84 530.02 o
4 5 0 6657.91 6825.37 362.17 o
5 5 0 6381.87 6714.00 398.27 o
6 5 0 7.13 99.69 127.03 o
7 5 0 5540.69 5785.32 598.39 o
8 5 0 3511.30 3393.69 544.44 o
9 5 0 4548.53 3847.97 763.29 o
0 6 0 20207.15 20787.12 937.23 o
2 6 0 10479.64 10132.86 353.57 o
3 6 0 2507.85 2419.78 196.54 o
4 6 0 1556.54 1601.38 198.95 o
5 6 0 11925.19 13291.17 606.20 o
6 6 0 216.76 223.98 133.16 o
7 6 0 11238.06 9874.69 859.99 o
8 6 0 396.97 243.47 261.03 o
9 6 0 3402.13 2564.29 744.75 o
1 7 0 15490.67 12768.02 1054.07 o
2 7 0 32298.79 30227.39 1341.81 o
3 7 0 17129.65 17266.70 590.41 o
4 7 0 5189.33 5082.40 371.22 o
5 7 0 104.14 233.11 119.81 o
6 7 0 424.14 409.64 178.72 o
7 7 0 1258.03 1106.28 361.10 o
8 7 0 3921.04 3669.37 1038.45 o
9 7 0 3565.90 3423.22 1600.63 o
0 8 0 31680.97 32049.54 1364.51 o
1 8 0 920.94 926.86 175.12 o
2 8 0 2645.47 2607.46 269.10 o
3 8 0 3698.30 3587.10 356.65 o
4 8 0 199.53 246.63 160.18 o
5 8 0 817.84 997.77 267.86 o
6 8 0 42534.14 44165.66 1894.72 o
7 8 0 815.19 697.15 670.15 o
1 9 0 10624.80 10597.41 598.32 o
2 9 0 21633.53 21488.78 919.66 o
3 9 0 8892.27 9640.75 766.42 o
4 9 0 1134.09 1109.89 337.42 o
5 9 0 84.00 225.03 249.50 o
6 9 0 372.58 353.18 316.59 o
7 9 0 1043.41 90.22 447.03 o
0 10 0 3526.44 4136.27 569.12 o
1 10 0 20767.00 20456.06 940.09 o
2 10 0 543.48 531.33 179.53 o
3 10 0 619.85 601.14 262.09 o
4 10 0 738.72 716.99 299.69 o
5 10 0 15861.49 15509.72 1468.29 o
6 10 0 2445.71 2217.53 634.27 o
1 11 0 1395.34 1402.32 279.64 o
2 11 0 15422.63 16459.32 907.07 o
3 11 0 8999.30 8866.05 922.85 o
4 11 0 374.73 440.79 305.66 o
5 11 0 1437.41 1306.34 492.01 o
6 11 0 220.79 195.91 406.57 o
7 11 0 4041.82 4895.58 1822.54 o
0 12 0 7745.13 7475.48 974.06 o
1 12 0 239.98 438.08 211.76 o
2 12 0 16516.75 17227.82 1293.68 o
3 12 0 1022.57 1135.48 432.12 o
4 12 0 8427.77 9083.59 1165.60 o
5 12 0 23.19 11.32 389.37 o
6 12 0 11346.08 12185.38 2706.14 o
1 13 0 6034.79 6091.35 721.86 o
2 13 0 5773.96 6392.29 838.09 o
3 13 0 3815.55 3898.93 941.16 o
4 13 0 6997.95 7028.98 1293.70 o
5 13 0 202.16 223.62 422.82 o
0 14 0 2371.43 2231.05 612.33 o
1 14 0 8344.31 8804.07 1017.95 o
2 14 0 499.02 626.89 448.21 o
3 14 0 9.86 64.39 373.64 o
4 14 0 1421.58 1326.55 939.72 o
1 15 0 118.55 -69.30 436.21 o
2 15 0 3322.35 2668.15 1191.52 o
1 0 1 37215.09 39013.66 948.10 o
2 0 1 11049.90 11353.64 359.33 o
3 0 1 6755.44 6667.09 272.96 o
4 0 1 18853.55 17980.49 442.01 o
5 0 1 12043.24 11630.92 480.03 o
6 0 1 7927.88 7986.83 556.44 o
7 0 1 541.57 554.81 181.19 o
8 0 1 8487.05 8280.84 710.27 o
9 0 1 377.82 432.96 279.64 o
-9 1 1 421.78 352.86 282.48 o
-8 1 1 8130.45 7910.18 695.86 o
-7 1 1 16614.86 15805.16 845.64 o
-6 1 1 7022.16 7078.25 526.14 o
-5 1 1 35086.16 35081.37 946.80 o
-4 1 1 30937.76 30376.94 616.98 o
-3 1 1 920.88 926.31 128.34 o
-2 1 1 2846.07 2865.05 188.39 o
-1 1 1 34429.29 35237.76 773.39 o
2 1 1 1539.71 1497.98 137.48 o
3 1 1 1445.22 1323.56 120.07 o
4 1 1 28083.58 27439.02 703.22 o
5 1 1 34159.01 33348.95 1145.23 o
6 1 1 7446.92 6899.76 515.61 o
7 1 1 16734.08 16588.01 871.03 o
8 1 1 7511.00 6928.92 654.98 o
9 1 1 717.76 794.44 340.34 o
-9 2 1 6894.08 5741.20 856.06 o
-8 2 1 1037.10 960.75 265.29 o
-7 2 1 5537.11 5217.43 527.98 o
-6 2 1 5008.51 5111.52 452.89 o
-5 2 1 4025.87 3633.91 278.59 o
-4 2 1 17400.36 18061.31 549.53 o
-3 2 1 28054.90 28077.49 711.30 o
-2 2 1 4456.30 4712.70 266.35 o
-1 2 1 11720.88 11411.26 340.72 o
0 2 1 50781.34 48580.63 3179.81 o
1 2 1 12205.49 12791.39 414.08 o
2 2 1 5085.33 5229.08 190.60 o
3 2 1 30086.83 30504.90 623.88 o
4 2 1 14797.91 15328.05 536.47 o
5 2 1 3717.76 3587.52 292.24 o
6 2 1 4490.98 4647.47 432.25 o
7 2 1 5871.22 5767.02 523.13 o
8 2 1 692.02 503.64 213.89 o
9 2 1 6839.49 6153.21 879.17 o
-9 3 1 4021.58 3213.79 662.36 o
-8 3 1 2059.89 2108.80 414.55 o
-7 3 1 2679.99 2976.03 417.80 o
-6 3 1 10885.82 11319.61 666.25 o
-5 3 1 13673.42 13975.36 559.30 o
-4 3 1 9691.97 9755.79 420.76 o
-3 3 1 41922.86 42467.79 787.46 o
-2 3 1 24956.33 24039.19 710.03 o
-1 3 1 41645.04 40937.70 697.73 o
0 3 1 16893.59 16661.88 551.35 o
1 3 1 35170.39 35293.92 725.75 o
2 3 1 27459.06 28028.41 839.66 o
3 3 1 40075.34 40428.88 738.35 o
4 3 1 9914.07 10181.15 412.06 o
5 3 1 13906.87 14560.40 600.28 o
6 3 1 10379.16 10524.07 606.77 o
7 3 1 3936.43 4236.57 458.68 o
8 3 1 1633.29 1647.80 347.32 o
9 3 1 4603.47 3811.63 714.32 o
-9 4 1 880.08 960.53 402.04 o
-8 4 1 6452.26 6643.55 730.49 o
-7 4 1 6656.45 7331.72 708.12 o
-6 4 1 3409.43 3755.93 400.21 o
-5 4 1 13866.36 14016.06 608.19 o
-4 4 1 25150.68 27057.94 762.17 o
-3 4 1 291.08 312.28 71.56 o
-2 4 1 23600.15 23653.60 549.67 o
-1 4 1 27572.58 26667.00 543.02 o
0 4 1 6052.63 6065.28 343.61 o
1 4 1 32104.49 32212.38 534.32 o
2 4 1 25136.04 26475.05 560.00 o
3 4 1 345.46 450.05 80.06 o
4 4 1 25328.38 26502.48 690.74 o
5 4 1 12583.99 12668.23 553.16 o
6 4 1 3702.89 3860.87 384.40 o
7 4 1 4824.43 4316.46 470.26 o
8 4 1 6581.55 6600.43 674.49 o
9 4 1 600.50 701.04 354.87 o
-9 5 1 4029.43 3039.01 684.70 o
-8 5 1 5185.70 4909.01 704.70 o
-7 5 1 3292.51 3337.37 501.00 o
-6 5 1 3955.97 4132.58 427.97 o
-5 5 1 10650.22 11037.29 590.02 o
-4 5 1 17242.46 17560.78 671.16 o
-3 5 1 36646.73 36340.47 795.47 o
-2 5 1 1294.50 1261.29 132.76 o
-1 5 1 5329.35 5144.28 246.31 o
0 5 1 11246.44 10928.55 511.12 o
1 5 1 5776.17 5090.06 273.27 o
2 5 1 1810.25 1770.82 143.80 o
3 5 1 36363.25 36183.32 719.99 o
4 5 1 15811.84 15787.49 553.98 o
5 5 1 8871.73 8755.79 455.01 o
6 5 1 4601.98 4905.45 442.77 o
7 5 1 3772.79 3636.78 448.78 o
8 5 1 5541.11 4872.84 645.01 o
9 5 1 3882.50 3720.45 850.71 o
-9 6 1 3642.50 1784.36 927.12 o
-8 6 1 237.75 213.83 260.66 o
-7 6 1 3976.92 4022.76 563.84 o
-6 6 1 14700.43 15094.03 780.78 o
-5 6 1 6515.79 6847.07 485.02 o
-4 6 1 4026.21 4156.63 344.66 o
-3 6 1 39400.74 40005.48 824.71 o
-2 6 1 11668.53 10977.41 408.56 o
-1 6 1 6487.26 6663.46 405.39 o
0 6 1 8847.50 8928.41 505.86 o
1 6 1 6034.76 5689.20 288.06 o
2 6 1 11501.59 11861.51 429.29 o
3 6 1 38941.18 38514.73 733.31 o
4 6 1 4269.92 4172.62 313.33 o
5 6 1 6940.51 7250.17 449.10 o
6 6 1 15687.38 15657.47 720.38 o
7 6 1 4280.13 4590.50 595.48 o
8 6 1 191.97 407.14 330.29 o
9 6 1 3134.10 2775.06 966.16 o
-9 7 1 392.24 389.85 445.27 o
-8 7 1 2016.11 1823.39 758.10 o
-7 7 1 8895.69 8613.51 1025.76 o
-6 7 1 4193.92 4274.85 466.48 o
-5 7 1 9903.59 10156.31 651.02 o
-4 7 1 3537.82 3482.62 350.50 o
-3 7 1 994.72 1045.99 158.63 o
-2 7 1 27280.02 27104.82 863.25 o
-1 7 1 27328.42 26786.55 881.52 o
0 7 1 952.52 890.05 183.78 o
1 7 1 26491.50 23696.35 836.43 o
2 7 1 28186.73 26895.48 787.47 o
3 7 1 1026.44 1060.62 152.42 o
4 7 1 2964.03 2970.65 307.18 o
5 7 1 8599.22 8911.28 571.71 o
6 7 1 4094.05 3825.85 475.96 o
7 7 1 9289.85 9767.36 1581.36 o
8 7 1 932.77 1117.49 940.87 o
-7 8 1 4510.48 3764.20 1369.81 o
-6 8 1 2.44 13.96 234.56 o
-5 8 1 14362.59 14415.15 925.48 o
-4 8 1 5970.72 6036.54 605.40 o
-3 8 1 4707.84 4737.29 440.58 o
-2 8 1 15850.76 15879.28 695.19 o
-1 8 1 5440.99 4847.53 338.04 o
0 8 1 777.17 876.68 199.16 o
1 8 1 6148.21 6101.56 458.20 o
2 8 1 15411.67 15443.81 732.36 o
3 8 1 3964.92 4060.20 390.57 o
4 8 1 6031.32 5892.94 617.47 o
5 8 1 16421.30 17270.99 1119.57 o
6 8 1 68.69 147.20 253.46 o
7 8 1 4685.30 5289.85 1778.66 o
-6 9 1 7782.40 7794.64 1082.02 o
-5 9 1 4819.89 5283.89 849.08 o
-4 9 1 5859.15 5889.89 843.27 o
-3 9 1 585.80 562.98 241.60 o
-2 9 1 11533.56 11504.96 730.93 o
-1 9 1 27477.98 27230.28 1020.91 o
0 9 1 10928.24 10696.43 641.36 o
1 9 1 25644.12 24842.56 977.31 o
2 9 1 10722.48 11279.64 671.37 o
3 9 1 789.12 630.52 205.75 o
4 9 1 6049.44 6204.68 745.18 o
5 9 1 4880.93 4797.92 697.28 o
6 9 1 7962.00 7042.43 1045.13 o
-6 10 1 11423.14 13185.78 1469.36 o
-5 10 1 365.02 514.53 333.10 o
-4 10 1 1561.63 1559.97 481.26 o
-3 10 1 12761.07 12675.26 1215.00 o
-2 10 1 3879.63 4000.32 465.46 o
-1 10 1 1606.04 1616.77 303.47 o
0 10 1 3200.36 3370.22 388.90 o
1 10 1 1799.65 1766.89 292.05 o
2 10 1 4278.15 4336.18 446.25 o
3 10 1 11872.63 11701.71 886.11 o
4 10 1 2486.13 2227.74 477.50 o
5 10 1 531.95 518.06 329.94 o
6 10 1 10585.18 12078.82 1744.47 o
-7 11 1 3823.52 3916.13 1620.29 o
-6 11 1 4167.60 3827.82 1027.79 o
-5 11 1 2142.07 2409.14 646.06 o
-4 11 1 3762.13 3914.94 755.80 o
-3 11 1 11437.08 12084.71 1240.19 o
-2 11 1 6233.38 5889.60 651.10 o
-1 11 1 9723.60 10399.23 774.75 o
0 11 1 5891.47 5945.40 540.42 o
1 11 1 8777.69 9356.20 679.84 o
2 11 1 6842.89 6943.84 597.53 o
3 11 1 12316.92 12149.09 1076.05 o
4 11 1 3469.08 3445.53 615.17 o
5 11 1 3094.51 3120.24 895.06 o
6 11 1 4361.84 4815.66 1696.76 o
-6 12 1 868.88 725.18 544.88 o
-5 12 1 4988.04 5592.49 1199.55 o
-4 12 1 2723.92 2582.76 649.42 o
-3 12 1 436.77 526.22 323.68 o
-2 12 1 6554.26 6702.60 819.40 o
-1 12 1 3841.54 3736.42 499.04 o
0 12 1 3236.34 3316.97 470.21 o
1 12 1 4086.05 3981.19 474.02 o
2 12 1 5816.55 6064.77 637.22 o
3 12 1 467.66 555.21 283.17 o
4 12 1 2267.96 2274.10 759.37 o
5 12 1 4733.67 4438.48 1565.39 o
-5 13 1 5095.28 5015.00 1182.84 o
-4 13 1 1849.26 1913.98 727.73 o
-3 13 1 6770.22 6238.69 1191.32 o
-2 13 1 4910.84 5392.91 768.83 o
-1 13 1 4261.74 4482.13 628.27 o
0 13 1 3563.27 3428.93 501.77 o
1 13 1 4492.24 4443.46 574.43 o
2 13 1 5675.82 5357.09 771.99 o
3 13 1 8226.66 8378.36 1903.47 o
-4 14 1 2037.82 1945.50 1111.88 o
-3 14 1 7163.14 6909.57 1287.82 o
-2 14 1 1706.97 1703.86 678.14 o
-1 14 1 3643.47 3301.57 746.05 o
0 14 1 5340.08 4967.03 687.41 o
1 14 1 3843.40 3648.42 778.48 o
-2 15 1 1522.32 1130.14 878.34 o
-1 15 1 4385.74 4329.90 1066.73 o
0 15 1 2063.57 2492.57 853.02 o
1 15 1 4966.23 4968.50 1751.96 o
0 16 1 397.97 387.18 687.73 o
1 16 1 4396.33 2314.97 1289.72 o
2 0 2 45406.46 47547.34 2555.14 o
3 0 2 54778.03 57207.96 1566.79 o
4 0 2 978.96 912.03 154.64 o
5 0 2 3775.29 3756.23 290.64 o
6 0 2 607.77 525.88 174.36 o
7 0 2 5676.81 5173.32 568.16 o
8 0 2 2866.59 2824.89 457.78 o
9 0 2 11316.41 10194.17 1108.43 o
-9 1 2 240.53 286.67 262.97 o
-8 1 2 1291.35 1031.97 282.84 o
-7 1 2 6985.16 6969.26 659.41 o
-6 1 2 7570.24 8065.86 608.73 o
-5 1 2 19651.77 19195.68 740.15 o
-4 1 2 7673.62 6987.11 451.75 o
-3 1 2 1890.31 1985.18 256.35 o
-2 1 2 3929.53 3935.13 500.67 o
3 1 2 1376.65 1268.76 241.00 o
4 1 2 6750.59 6855.55 414.04 o
5 1 2 15832.97 16690.56 711.30 o
6 1 2 8323.83 8474.13 622.90 o
7 1 2 7565.78 7632.78 687.85 o
8 1 2 1071.69 889.18 275.26 o
9 1 2 232.84 366.70 305.71 o
-9 2 2 300.59 294.26 271.66 o
-8 2 2 13425.93 13413.28 984.64 o
-7 2 2 1550.12 1491.87 323.31 o
-6 2 2 10263.49 9911.25 733.80 o
-5 2 2 3967.09 3826.13 399.05 o
-4 2 2 31980.40 32442.43 1142.26 o
-3 2 2 8684.07 8595.90 530.40 o
-2 2 2 58204.71 61335.34 1603.91 o
3 2 2 8395.57 8735.93 615.31 o
4 2 2 36840.27 38583.82 1168.07 o
5 2 2 3875.84 3736.60 320.23 o
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7 2 2 1334.17 1359.18 288.25 o
8 2 2 13157.48 12166.95 938.52 o
9 2 2 261.77 263.05 305.89 o
-9 3 2 1084.68 1029.24 395.59 o
-8 3 2 2025.45 2106.78 414.62 o
-7 3 2 5487.65 5580.42 606.49 o
-6 3 2 12569.00 11944.68 732.22 o
-5 3 2 8899.26 9084.00 628.57 o
-4 3 2 14702.59 15096.54 731.44 o
-3 3 2 2601.55 2826.54 289.09 o
-2 3 2 21875.36 22056.41 855.19 o
-1 3 2 23687.67 24553.61 1507.21 o
0 3 2 48000.88 49134.41 2868.63 o
1 3 2 27138.44 28136.83 1618.87 o
2 3 2 20730.61 22620.34 1336.38 o
3 3 2 2895.98 2617.24 275.30 o
4 3 2 13040.78 13606.86 577.16 o
5 3 2 8203.65 8337.60 491.96 o
6 3 2 12731.13 12661.78 711.60 o
7 3 2 4749.97 4885.94 566.35 o
8 3 2 2161.97 1791.55 394.39 o
9 3 2 812.91 844.03 503.94 o
-9 4 2 10702.38 9133.63 1121.50 o
-8 4 2 1238.15 1279.29 375.60 o
-7 4 2 7688.68 7900.02 737.89 o
-6 4 2 3683.76 3544.29 418.83 o
-5 4 2 2856.08 3145.65 333.22 o
-4 4 2 4361.67 4075.36 329.76 o
-3 4 2 44880.07 48136.86 1252.95 o
-2 4 2 6601.77 6594.27 476.79 o
-1 4 2 21883.82 19165.61 748.47 o
0 4 2 12482.27 12238.14 897.03 o
1 4 2 24382.23 22761.62 993.20 o
2 4 2 6159.62 5901.88 517.25 o
3 4 2 44273.40 45497.16 1163.73 o
4 4 2 4019.78 3680.83 265.13 o
5 4 2 2919.84 3121.86 334.08 o
6 4 2 3290.23 3281.96 403.69 o
7 4 2 9894.88 9599.34 884.98 o
8 4 2 1265.44 1351.05 506.71 o
9 4 2 11508.39 9766.72 2289.03 o
-9 5 2 248.81 213.18 345.07 o
-8 5 2 2579.28 2492.56 517.66 o
-7 5 2 5604.51 6207.05 676.35 o
-6 5 2 8190.87 8369.09 610.28 o
-5 5 2 14972.04 15418.06 711.13 o
-4 5 2 16965.31 17458.95 840.44 o
-3 5 2 670.33 559.50 120.54 o
-2 5 2 4372.37 4246.22 393.64 o
-1 5 2 24687.27 22636.57 650.71 o
0 5 2 47522.34 47601.09 1901.43 o
1 5 2 26039.35 26004.99 1142.16 o
2 5 2 3637.39 3446.38 450.66 o
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