#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228059.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_2228059_Fobs
loop_
_publ_author_name
'Habermehl, Katja'
'Pantenburg, Ingo'
'Meyer, Gerd'
_publ_section_title
;
 Redetermination of tantalum pentabromide, (TaBr~5~)~2~
;
_journal_coeditor_code           WM2384
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i67
_journal_volume                  66
_journal_year                    2010
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.716
_cell_angle_gamma                90.000
_cell_length_a                   19.4330
_cell_length_b                   18.7755
_cell_length_c                   6.2034
_exptl_crystal_F_000             2976.00
_reflns_d_resolution_high        0.7741
_[local]_cod_data_source_file    wm2384Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' kh217 in C 2/m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1658.65
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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 2.43 224.23 8732.75 o
4 0 0 0.97 409.40 3132.83 o
6 0 0 59044.96 57383.83 5647.77 o
8 0 0 9.62 396.46 2620.12 o
10 0 0 19.28 508.95 2081.50 o
12 0 0 63699.77 60501.24 4396.54 o
14 0 0 18.20 816.46 2714.83 o
16 0 0 11.86 -1871.41 3779.69 o
18 0 0 621244.38 663273.38 85521.86 o
20 0 0 52.60 841.51 2751.87 o
22 0 0 0.10 1822.09 3565.16 o
24 0 0 57.03 1621.82 2559.60 o
1 1 0 0.15 -1423.14 4443.19 o
3 1 0 576648.75 648493.06 18224.53 o
5 1 0 0.14 1278.16 2226.80 o
7 1 0 1.46 17.37 2068.14 o
9 1 0 173722.05 155289.20 10164.67 o
11 1 0 3.78 2110.11 2396.80 o
13 1 0 2.90 2110.87 1713.05 o
15 1 0 22039.16 19895.84 2518.07 o
17 1 0 6.86 1155.37 2100.60 o
19 1 0 5.54 1526.91 2052.21 o
21 1 0 142978.95 167369.00 12819.33 o
23 1 0 0.23 -1382.75 2067.31 o
0 2 0 48464.92 43173.26 5217.48 o
2 2 0 0.06 -19.57 2890.21 o
4 2 0 0.00 -354.03 2481.53 o
6 2 0 6377.27 10535.72 2086.51 o
8 2 0 1.78 640.31 2055.75 o
10 2 0 19.01 -215.71 1905.48 o
12 2 0 11204.12 10952.33 1830.29 o
14 2 0 0.69 480.03 2240.84 o
16 2 0 5.91 425.02 1589.54 o
18 2 0 4351.99 5276.73 2237.32 o
20 2 0 0.85 372.95 2023.72 o
22 2 0 0.12 291.52 1854.23 o
24 2 0 637.42 -30.45 2001.09 o
1 3 0 2.26 -678.99 2640.10 o
3 3 0 188168.05 175214.80 6780.44 o
5 3 0 0.03 905.28 2526.71 o
7 3 0 0.83 -432.27 1825.51 o
9 3 0 58639.28 50528.89 2672.89 o
11 3 0 0.18 -581.66 2117.99 o
13 3 0 2.63 582.72 1935.32 o
15 3 0 46638.70 46208.28 1935.49 o
17 3 0 8.36 154.76 1598.75 o
19 3 0 8.73 1974.28 2087.48 o
21 3 0 17320.94 17992.20 2584.55 o
23 3 0 1.39 -441.07 1859.96 o
0 4 0 741696.81 619052.44 26338.71 o
2 4 0 1.92 -251.53 2406.36 o
4 4 0 0.39 1398.68 2945.43 o
6 4 0 186034.97 162886.81 4645.93 o
8 4 0 12.86 -432.26 1636.83 o
10 4 0 26.15 -683.24 1647.82 o
12 4 0 472573.50 446066.25 20237.65 o
14 4 0 2.96 -403.42 1898.26 o
16 4 0 2.33 476.23 1690.75 o
18 4 0 65295.46 70057.06 3673.72 o
20 4 0 10.77 90.05 1439.17 o
22 4 0 1.56 -714.84 2027.25 o
24 4 0 6443.68 5570.90 1877.74 o
1 5 0 0.03 1466.37 2439.59 o
3 5 0 1418.93 2577.63 2459.75 o
5 5 0 5.48 884.68 2201.41 o
7 5 0 12.24 617.10 1868.96 o
9 5 0 2751109.00 2677345.25 93318.38 o
11 5 0 36.28 132.19 1548.59 o
13 5 0 0.09 -22.96 2031.67 o
15 5 0 10965.20 10667.17 2052.66 o
17 5 0 4.10 1622.59 1826.98 o
19 5 0 14.92 223.87 1953.86 o
21 5 0 39775.53 39782.16 2115.18 o
23 5 0 7.96 493.52 1807.90 o
0 6 0 45690.71 35993.67 3184.78 o
2 6 0 0.54 1351.87 2091.76 o
4 6 0 2.07 1672.94 2065.82 o
6 6 0 67832.83 58792.85 1846.55 o
8 6 0 3.90 1247.72 1667.78 o
10 6 0 2.33 407.23 1688.37 o
12 6 0 248804.16 225675.44 5978.85 o
14 6 0 0.02 1548.32 1937.78 o
16 6 0 3.47 577.13 1903.25 o
18 6 0 1775.84 1966.50 1720.20 o
20 6 0 3.59 784.30 1438.80 o
22 6 0 4.04 577.58 1605.28 o
24 6 0 923.76 403.01 2378.66 o
1 7 0 26.17 1097.58 2014.87 o
3 7 0 32357.25 26255.82 1912.64 o
5 7 0 0.34 1377.88 1958.92 o
7 7 0 10.48 94.07 1583.68 o
9 7 0 2516.65 3397.54 1744.13 o
11 7 0 0.07 2377.45 1369.96 o
13 7 0 0.62 1149.15 1508.14 o
15 7 0 17834.60 17751.80 1503.62 o
17 7 0 0.02 305.04 1441.91 o
19 7 0 17.43 315.71 1545.14 o
21 7 0 610.28 388.96 1579.50 o
23 7 0 0.62 -578.14 1835.57 o
0 8 0 128338.75 108088.72 5931.72 o
2 8 0 5.15 -946.50 1505.40 o
4 8 0 0.21 44.07 1739.35 o
6 8 0 252507.16 229692.95 7743.82 o
8 8 0 26.60 1101.33 1789.32 o
10 8 0 2.76 2001.48 1777.21 o
12 8 0 128753.40 118737.95 4115.51 o
14 8 0 0.90 466.12 1407.56 o
16 8 0 1.27 124.11 1308.44 o
18 8 0 27161.99 28077.43 1427.14 o
20 8 0 1.35 -87.74 1736.15 o
22 8 0 3.18 -1281.65 1785.71 o
1 9 0 8.08 2343.47 1640.38 o
3 9 0 356421.56 329564.69 8439.75 o
5 9 0 1.05 -582.22 1576.63 o
7 9 0 0.11 706.97 1677.61 o
9 9 0 341452.94 311720.03 6309.62 o
11 9 0 10.83 311.90 1795.03 o
13 9 0 0.00 -74.64 1472.48 o
15 9 0 22592.47 22552.55 1532.41 o
17 9 0 8.75 0.08 1504.98 o
19 9 0 19.63 900.15 1768.49 o
21 9 0 116758.14 110367.28 8485.51 o
23 9 0 1.33 1165.09 1530.77 o
0 10 0 2512790.75 2754709.50 166061.19 o
2 10 0 0.10 1304.26 1462.94 o
4 10 0 3.30 863.16 1436.64 o
6 10 0 26989.30 25945.81 1557.08 o
8 10 0 8.07 1600.09 1505.33 o
10 10 0 1.15 -143.10 1491.43 o
12 10 0 14109.98 13696.61 1625.80 o
14 10 0 10.63 850.88 1373.60 o
16 10 0 12.65 1502.21 1438.46 o
18 10 0 270713.88 298989.56 13768.38 o
20 10 0 25.03 915.52 2026.44 o
22 10 0 1.27 268.32 1894.41 o
1 11 0 1.21 -31.28 1401.32 o
3 11 0 66388.72 62844.48 2764.12 o
5 11 0 0.09 -592.66 1431.93 o
7 11 0 0.97 -365.88 1608.61 o
9 11 0 6704.46 6918.47 1550.86 o
11 11 0 0.01 -397.12 1570.20 o
13 11 0 6.35 1220.97 1412.29 o
15 11 0 8.84 723.87 1424.39 o
17 11 0 0.15 -425.94 1265.61 o
19 11 0 0.43 435.29 1603.58 o
21 11 0 32517.46 30115.81 3293.16 o
0 12 0 40.83 4075.20 2193.99 o
2 12 0 3.65 403.54 1585.97 o
4 12 0 2.41 1145.55 1462.92 o
6 12 0 129299.84 132306.95 7150.45 o
8 12 0 8.50 1052.69 1330.68 o
10 12 0 34.44 1590.41 1404.67 o
12 12 0 36180.39 34989.81 2101.98 o
14 12 0 0.07 252.79 1348.21 o
16 12 0 8.49 390.99 1468.06 o
18 12 0 1370.00 1036.97 1224.07 o
20 12 0 0.04 62.20 1480.35 o
1 13 0 2.77 55.37 1437.67 o
3 13 0 230324.06 247467.77 11818.93 o
5 13 0 0.28 -187.51 1314.66 o
7 13 0 0.77 -370.63 1372.86 o
9 13 0 74651.32 79594.66 3899.70 o
11 13 0 1.03 1145.24 1446.83 o
13 13 0 2.60 606.25 1534.53 o
15 13 0 84787.66 83501.63 5803.33 o
17 13 0 10.64 1368.16 1313.39 o
19 13 0 7.16 -210.47 1504.27 o
0 14 0 335444.78 396830.41 29368.20 o
2 14 0 4.42 -825.60 1409.11 o
4 14 0 0.02 1391.88 1345.51 o
6 14 0 50278.54 54653.63 3517.75 o
8 14 0 2.40 808.14 1428.29 o
10 14 0 31.21 -846.63 1292.68 o
12 14 0 151441.34 152362.80 9728.82 o
14 14 0 5.01 486.69 1171.36 o
16 14 0 1.05 1307.22 1287.65 o
18 14 0 45382.37 43897.51 4489.29 o
20 14 0 7.99 19.12 1423.64 o
1 15 0 4.86 388.12 1522.60 o
3 15 0 6734.06 6614.99 1193.48 o
5 15 0 6.60 343.89 1172.38 o
7 15 0 12.17 -80.93 1102.14 o
9 15 0 448321.59 498335.72 27171.04 o
11 15 0 4.02 -116.92 1177.34 o
13 15 0 6.21 -112.98 1245.31 o
15 15 0 6718.75 6182.24 1293.70 o
17 15 0 1.70 168.88 1358.11 o
19 15 0 0.38 539.26 1360.39 o
0 16 0 48340.14 54163.21 3863.02 o
2 16 0 0.13 -248.67 1266.03 o
4 16 0 0.39 -1148.36 1148.36 o
6 16 0 747.39 364.52 1142.14 o
8 16 0 1.32 1708.28 1170.44 o
10 16 0 2.40 440.28 1231.56 o
12 16 0 13923.50 15208.47 1523.37 o
14 16 0 0.53 -193.98 1152.97 o
16 16 0 0.03 -92.55 1053.97 o
18 16 0 13847.74 14107.40 2937.87 o
1 17 0 18.82 275.12 1154.94 o
3 17 0 117392.06 136756.63 6697.60 o
5 17 0 0.25 -557.94 1117.09 o
7 17 0 8.23 313.85 1091.44 o
9 17 0 1752.29 1990.56 1170.95 o
11 17 0 0.23 -796.74 1265.91 o
13 17 0 3.66 326.09 1255.05 o
15 17 0 57817.85 60939.79 6344.96 o
17 17 0 0.87 486.22 1137.91 o
0 18 0 65374.50 77065.37 4317.21 o
2 18 0 4.84 845.22 1026.03 o
4 18 0 0.10 208.13 1146.58 o
6 18 0 103500.41 117894.66 7167.76 o
8 18 0 8.22 318.13 975.20 o
10 18 0 5.39 929.26 1148.15 o
12 18 0 58542.46 65131.74 3609.57 o
14 18 0 0.07 1068.78 1208.85 o
16 18 0 0.02 463.36 1182.62 o
1 19 0 5.13 227.20 880.38 o
3 19 0 40782.61 50534.90 2573.92 o
5 19 0 3.64 -390.76 1162.38 o
7 19 0 0.04 645.64 995.72 o
9 19 0 71425.99 84650.32 5276.88 o
11 19 0 5.97 640.20 1006.14 o
13 19 0 0.24 -649.44 1136.71 o
15 19 0 2399.41 499.57 1124.47 o
0 20 0 161931.16 192569.16 9585.32 o
2 20 0 2.55 90.51 900.98 o
4 20 0 6.58 283.74 889.49 o
6 20 0 13615.94 16200.94 1559.83 o
8 20 0 3.37 693.05 1061.73 o
10 20 0 2.13 32.50 1118.00 o
12 20 0 1008.47 1217.36 964.27 o
1 21 0 4.99 -486.37 788.61 o
3 21 0 849.40 596.67 845.50 o
5 21 0 0.75 -482.60 920.04 o
7 21 0 0.40 1137.66 1092.41 o
9 21 0 37187.13 42478.48 1547.67 o
11 21 0 0.00 -173.97 1156.34 o
0 22 0 1378.49 2096.64 1106.85 o
2 22 0 2.09 -120.08 891.43 o
4 22 0 1.00 93.73 849.89 o
6 22 0 75554.77 86327.75 5703.62 o
8 22 0 2.71 674.62 1013.80 o
10 22 0 4.57 1970.12 2007.33 o
1 23 0 0.09 353.70 854.54 o
3 23 0 37896.17 42919.39 3233.54 o
5 23 0 0.23 805.25 860.31 o
7 23 0 1.16 486.43 955.13 o
0 24 0 25422.83 28018.25 3715.59 o
2 24 0 1.36 1089.23 1862.44 o
-24 0 1 2074.59 3582.29 3241.51 o
-22 0 1 15690.64 14857.38 3330.67 o
-20 0 1 50252.14 59727.95 4604.40 o
-18 0 1 3370.71 2325.60 2301.99 o
-16 0 1 52546.52 58768.92 2320.18 o
-14 0 1 126241.44 134938.30 7365.65 o
-12 0 1 1099255.13 1167477.63 89274.42 o
-10 0 1 101318.22 103722.85 6826.81 o
-8 0 1 156937.50 153997.27 9676.18 o
-6 0 1 1034327.31 1081345.75 62489.11 o
-4 0 1 212527.97 215710.08 3710.06 o
-2 0 1 443393.59 485444.47 8431.99 o
0 0 1 104064.17 122270.44 2839.58 o
2 0 1 272975.34 287922.66 7123.11 o
4 0 1 314083.31 311383.50 11443.90 o
6 0 1 2023823.50 2206559.25 71076.02 o
8 0 1 94770.58 94654.55 3947.83 o
10 0 1 163087.72 160961.17 8431.19 o
12 0 1 533925.56 572732.81 31837.88 o
14 0 1 81176.20 83267.69 9210.52 o
16 0 1 78871.48 91527.72 11723.22 o
18 0 1 88643.51 93825.75 9776.61 o
20 0 1 27925.85 30298.70 6496.65 o
22 0 1 23806.52 27415.99 6786.98 o
24 0 1 22310.12 21134.72 11079.75 o
-23 1 1 11013.28 12743.33 2722.81 o
-21 1 1 6499.48 5868.17 2889.09 o
-19 1 1 26739.14 30285.13 1821.10 o
-17 1 1 45397.63 51384.81 1587.07 o
-15 1 1 85723.82 89042.02 3487.78 o
-13 1 1 21519.03 23152.49 1272.79 o
-11 1 1 115771.34 116989.84 4794.88 o
-9 1 1 11209.27 14092.68 1504.82 o
-7 1 1 118488.92 108319.77 6353.67 o
-5 1 1 102388.38 92364.24 3497.68 o
-3 1 1 54342.42 53988.85 1780.07 o
-1 1 1 181807.89 193390.92 2359.86 o
1 1 1 288166.19 308419.78 5624.02 o
3 1 1 32967.50 31275.70 1506.22 o
5 1 1 58052.58 54316.06 1733.87 o
7 1 1 165763.41 162939.73 3959.22 o
9 1 1 144109.23 151479.08 7604.67 o
11 1 1 74115.63 79068.54 3004.22 o
13 1 1 39005.11 40452.74 3028.92 o
15 1 1 6288.06 6672.79 2427.60 o
17 1 1 28296.05 31667.52 2108.30 o
19 1 1 39393.66 44939.69 2588.67 o
21 1 1 2170.94 412.52 2197.15 o
23 1 1 6262.41 6773.27 2236.71 o
-24 2 1 270.08 -223.60 1796.97 o
-22 2 1 277.85 1569.90 2172.35 o
-20 2 1 3050.63 2251.56 1917.04 o
-18 2 1 6.84 993.52 1499.37 o
-16 2 1 2112.15 4459.15 1174.85 o
-14 2 1 1740.26 2816.78 1313.88 o
-12 2 1 3153.02 3801.57 1350.65 o
-10 2 1 4091.45 3520.56 1250.65 o
-8 2 1 4789.77 4786.37 1006.62 o
-6 2 1 111.25 -1398.50 1398.50 o
-4 2 1 2221.21 2657.91 1449.92 o
-2 2 1 23278.54 23979.57 1493.00 o
0 2 1 3549.77 5985.43 1426.28 o
2 2 1 16053.58 16307.12 1847.60 o
4 2 1 5004.07 5490.67 2063.05 o
6 2 1 4303.17 6127.96 1715.87 o
8 2 1 2663.08 2044.80 1529.51 o
10 2 1 5348.92 5519.81 1940.10 o
12 2 1 182.15 783.42 2232.51 o
14 2 1 1203.81 1070.80 2026.04 o
16 2 1 2726.79 4935.84 2619.90 o
18 2 1 1998.93 1680.31 2136.09 o
20 2 1 1724.48 1686.93 2179.24 o
22 2 1 777.43 1164.30 2423.24 o
24 2 1 23.20 354.77 1907.43 o
-23 3 1 4481.38 2803.22 1949.68 o
-21 3 1 169.75 599.67 1758.50 o
-19 3 1 8070.32 7235.90 1676.76 o
-17 3 1 12893.37 13817.06 1617.33 o
-15 3 1 9917.90 9767.09 1331.20 o
-13 3 1 13643.29 15528.45 1262.93 o
-11 3 1 55113.03 54361.45 2564.35 o
-9 3 1 9186.72 9169.70 1094.25 o
-7 3 1 45828.45 40657.43 2097.83 o
-5 3 1 48746.75 46166.62 2292.88 o
-3 3 1 2441.36 4472.66 1753.48 o
-1 3 1 48932.07 49387.86 1720.25 o
1 3 1 77317.68 78947.28 1964.78 o
3 3 1 32417.45 34595.71 2023.01 o
5 3 1 31143.56 31587.44 2048.45 o
7 3 1 68757.52 67198.77 2483.88 o
9 3 1 12686.37 12486.58 1680.94 o
11 3 1 33447.74 34633.66 3067.84 o
13 3 1 23910.40 28934.42 2158.65 o
15 3 1 962.50 1123.62 1898.30 o
17 3 1 7831.88 8465.76 2729.14 o
19 3 1 10803.20 10347.59 2126.52 o
21 3 1 2923.70 4334.05 2120.63 o
23 3 1 2774.74 3129.17 1972.64 o
-24 4 1 23726.25 24644.08 2326.46 o
-22 4 1 9097.95 7909.00 1428.36 o
-20 4 1 36209.31 38373.47 1592.82 o
-18 4 1 14094.04 14075.68 1951.58 o
-16 4 1 43844.84 48408.01 2901.48 o
-14 4 1 68565.37 70184.45 3249.70 o
-12 4 1 78280.85 72971.30 3904.70 o
-10 4 1 120617.35 114101.73 4467.96 o
-8 4 1 211161.78 197028.97 10454.00 o
-6 4 1 61617.59 57217.17 2382.83 o
-4 4 1 91147.59 89456.12 2507.85 o
-2 4 1 303395.06 305358.06 5634.63 o
0 4 1 46496.48 50742.36 2023.72 o
2 4 1 203772.33 212143.67 4196.98 o
4 4 1 159979.14 163936.88 4754.68 o
6 4 1 29927.24 30324.51 1876.64 o
8 4 1 131558.16 130644.21 6839.97 o
10 4 1 185465.58 179313.81 4839.96 o
12 4 1 860.51 1516.66 2080.33 o
14 4 1 40971.68 42367.34 2168.09 o
16 4 1 61059.96 70927.91 4076.73 o
18 4 1 85845.07 96599.38 5137.46 o
20 4 1 21368.89 23335.42 2566.36 o
22 4 1 15112.80 14410.92 2377.97 o
24 4 1 2054.92 3281.49 2336.06 o
-23 5 1 22481.13 18385.79 1644.12 o
-21 5 1 125334.31 137984.36 7941.97 o
-19 5 1 24918.02 26547.12 1515.42 o
-17 5 1 34076.28 33453.14 2701.83 o
-15 5 1 99993.85 100132.24 4521.52 o
-13 5 1 56897.07 55821.52 2178.61 o
-11 5 1 157750.19 149020.42 7124.16 o
-9 5 1 190.14 -112.69 1375.02 o
-7 5 1 138895.52 132444.89 5643.09 o
-5 5 1 240037.56 225362.28 10210.69 o
-3 5 1 2437974.75 2673604.25 140108.44 o
-1 5 1 117935.48 116960.88 2170.87 o
1 5 1 197759.02 204915.30 3271.99 o
3 5 1 1346567.63 1504358.50 33345.53 o
5 5 1 161367.94 158467.70 4819.60 o
7 5 1 216559.38 206349.55 10201.05 o
9 5 1 156689.39 154814.70 4607.55 o
11 5 1 91556.48 86401.24 3494.79 o
13 5 1 84513.67 81970.27 3613.91 o
15 5 1 269816.50 285483.28 13263.96 o
17 5 1 22056.06 23734.38 1660.53 o
19 5 1 38283.89 43812.08 1762.18 o
21 5 1 46175.92 53877.90 3779.15 o
23 5 1 13464.19 3811.11 2373.12 o
-24 6 1 21983.11 16217.85 3884.63 o
-22 6 1 1404.83 972.47 1695.32 o
-20 6 1 11984.70 12777.56 1699.91 o
-18 6 1 18119.74 17007.57 1711.48 o
-16 6 1 13190.72 13216.41 1347.19 o
-14 6 1 11985.06 10564.44 1269.69 o
-12 6 1 4947.88 4525.65 1089.93 o
-10 6 1 41605.36 40035.48 2304.09 o
-8 6 1 65236.98 60709.30 3820.57 o
-6 6 1 102125.91 97439.95 5872.04 o
-4 6 1 9635.75 9075.82 1809.12 o
-2 6 1 96950.03 96337.86 2217.99 o
0 6 1 9390.00 10750.17 2174.45 o
2 6 1 69764.55 71859.05 2138.28 o
4 6 1 21201.00 19651.41 1906.53 o
6 6 1 8321.56 7466.29 1862.63 o
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