#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209670.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209670_Fobs
loop_
_publ_author_name
'Yu, Bin'
'Wang, Xiao-Qing'
'Wang, Ru-Ji'
'Shen, Guang-Qiu'
'Shen, De-Zhong'
_publ_section_title
;
 Poly[[diaqua-\m~6~-succinato-di-\m~5~-succinato-diholmium(III)]
 monohydrate]
;
_journal_coeditor_code           TK2044
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1620
_journal_page_last               m1622
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 121.461
_cell_angle_gamma                90.000
_cell_length_a                   19.8518
_cell_length_b                   7.6723
_cell_length_c                   13.8003
_exptl_crystal_F_000             1376.00
_reflns_d_resolution_high        0.7701
_[local]_cod_data_source_file    tk2044Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' B in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            558.70
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
4 0 0 56096.34 50377.15 1372.42 o
6 0 0 16889.66 17300.46 355.36 o
8 0 0 4803.76 4026.70 97.36 o
10 0 0 5629.21 5832.01 124.18 o
12 0 0 17753.16 18347.82 592.85 o
14 0 0 5865.86 6221.41 154.42 o
16 0 0 8417.88 8645.49 192.90 o
18 0 0 19895.14 20636.03 474.89 o
20 0 0 23767.82 23893.60 579.32 o
3 1 0 23803.54 20501.15 358.58 o
5 1 0 2294.35 2838.44 43.36 o
7 1 0 8137.65 7339.82 180.36 o
9 1 0 3064.64 3578.64 63.88 o
11 1 0 2173.49 2339.67 96.66 o
13 1 0 4885.33 5187.87 87.16 o
15 1 0 860.60 1237.56 97.82 o
17 1 0 1101.43 1141.16 36.24 o
19 1 0 2506.05 2861.65 64.65 o
21 1 0 1019.10 997.29 57.17 o
0 2 0 107735.45 82892.15 2743.59 o
2 2 0 189719.72 148339.80 3903.61 o
4 2 0 117244.42 112482.47 3544.29 o
6 2 0 136090.19 132756.05 3747.35 o
8 2 0 65413.80 65859.70 1791.38 o
10 2 0 12872.73 12255.90 671.80 o
12 2 0 568.43 584.33 25.66 o
14 2 0 3840.17 3862.13 80.71 o
16 2 0 7696.45 7951.39 185.72 o
18 2 0 12191.57 12159.20 260.37 o
20 2 0 16279.83 16734.68 318.10 o
1 3 0 924.37 796.58 78.69 o
3 3 0 2855.22 2853.51 45.04 o
5 3 0 17981.89 18426.09 891.32 o
7 3 0 11520.59 12174.13 458.65 o
9 3 0 31463.39 28507.32 1778.63 o
11 3 0 46457.78 46966.41 944.56 o
13 3 0 25848.15 26508.32 500.59 o
15 3 0 22707.36 22728.44 444.52 o
17 3 0 20730.22 20749.28 636.06 o
19 3 0 7393.17 7168.17 356.54 o
0 4 0 177019.47 147696.58 9388.69 o
2 4 0 93545.34 92067.50 2124.35 o
4 4 0 55442.43 56674.50 1036.70 o
6 4 0 29415.29 29275.44 851.01 o
8 4 0 3226.97 3371.86 127.36 o
10 4 0 118.32 164.74 57.28 o
12 4 0 1999.45 2329.67 144.80 o
14 4 0 371.82 390.74 76.09 o
16 4 0 1224.94 1182.31 98.03 o
18 4 0 2136.13 2216.95 124.10 o
20 4 0 8299.92 7782.45 306.16 o
1 5 0 3238.93 3161.10 80.08 o
3 5 0 20204.74 21088.39 501.76 o
5 5 0 27365.86 28949.73 626.80 o
7 5 0 43960.74 45381.85 1453.15 o
9 5 0 52295.63 55136.50 1901.14 o
11 5 0 45072.02 48852.75 1679.36 o
13 5 0 37920.31 41135.87 1403.94 o
15 5 0 36266.41 37401.58 1103.17 o
17 5 0 29820.39 29783.31 881.08 o
19 5 0 17294.84 16981.29 696.40 o
0 6 0 18773.30 19285.71 380.54 o
2 6 0 11504.73 12152.58 306.90 o
4 6 0 6746.16 7042.58 150.56 o
6 6 0 7083.06 7839.07 184.88 o
8 6 0 3687.52 4027.68 167.28 o
10 6 0 1784.32 2035.72 176.30 o
12 6 0 478.22 509.12 77.67 o
14 6 0 173.26 144.66 69.51 o
16 6 0 2802.53 3153.50 184.75 o
1 7 0 92.88 194.49 21.97 o
3 7 0 9395.76 9499.03 252.26 o
5 7 0 31356.24 33908.74 1205.16 o
7 7 0 27568.81 25663.25 1039.89 o
9 7 0 36808.32 37279.55 1185.23 o
11 7 0 62709.47 64395.89 3224.21 o
13 7 0 57153.16 59812.31 2327.07 o
15 7 0 33733.83 35306.11 1918.30 o
0 8 0 1604.75 1671.61 56.90 o
2 8 0 751.89 758.43 35.10 o
4 8 0 386.00 377.10 24.01 o
6 8 0 2400.73 2536.06 92.90 o
8 8 0 3414.84 3415.75 203.25 o
10 8 0 436.80 594.51 91.10 o
12 8 0 1683.61 1764.93 136.73 o
1 9 0 614.33 685.77 59.55 o
3 9 0 4791.84 4689.51 167.07 o
5 9 0 17585.94 17886.58 759.02 o
7 9 0 25078.21 25273.20 1333.98 o
9 9 0 27383.66 27892.66 1852.40 o
-21 1 1 10654.71 10539.77 208.02 o
-19 1 1 18427.26 18619.33 286.11 o
-17 1 1 38916.32 39924.23 763.41 o
-15 1 1 86944.80 87618.93 2296.41 o
-13 1 1 117291.67 116539.70 3308.73 o
-11 1 1 144935.22 143826.36 4370.27 o
-9 1 1 159772.00 153785.17 4718.45 o
-7 1 1 55192.62 53721.54 969.40 o
-5 1 1 41090.61 38894.47 671.52 o
-3 1 1 57699.74 58299.08 1124.65 o
-1 1 1 16175.44 15619.61 320.88 o
1 1 1 123.09 301.82 13.24 o
3 1 1 252.43 488.48 15.16 o
5 1 1 28101.97 27832.45 451.36 o
7 1 1 115149.76 118521.28 2467.88 o
9 1 1 72763.99 74172.02 1436.58 o
11 1 1 57811.36 59524.89 1092.55 o
13 1 1 88124.82 92815.91 2047.73 o
15 1 1 76708.85 81713.53 1769.50 o
17 1 1 47892.97 49887.24 1035.32 o
19 1 1 29888.56 30757.26 602.05 o
21 1 1 17514.05 17720.20 339.72 o
-22 2 1 8960.21 8951.02 176.33 o
-20 2 1 3535.05 3662.14 150.92 o
-18 2 1 968.79 1104.13 61.68 o
-16 2 1 860.64 965.99 58.66 o
-14 2 1 3190.91 3261.98 127.16 o
-12 2 1 656.73 697.27 44.89 o
-10 2 1 2039.16 2218.73 62.67 o
-8 2 1 2659.39 2551.36 56.31 o
-6 2 1 34411.76 32680.03 495.72 o
-4 2 1 40665.35 41870.11 751.99 o
-2 2 1 24130.46 23812.47 273.67 o
0 2 1 3013.90 3829.36 67.33 o
2 2 1 22053.26 21894.97 446.17 o
4 2 1 55237.51 51380.97 3561.66 o
6 2 1 25330.56 25861.54 379.61 o
8 2 1 16860.44 17667.08 288.62 o
10 2 1 3421.09 3537.27 76.75 o
12 2 1 11.09 79.28 23.85 o
14 2 1 76.65 159.15 38.48 o
16 2 1 533.08 562.20 33.79 o
18 2 1 866.40 853.11 45.73 o
20 2 1 2097.82 2392.19 125.97 o
-21 3 1 7221.04 6945.02 220.84 o
-19 3 1 9104.10 9079.77 189.30 o
-17 3 1 22230.90 21522.49 802.65 o
-15 3 1 53268.91 53275.18 1633.11 o
-13 3 1 76076.29 77059.70 1870.82 o
-11 3 1 81869.19 83287.67 2039.68 o
-9 3 1 81610.64 72657.62 4315.94 o
-7 3 1 81124.59 78645.76 2755.31 o
-5 3 1 20902.16 19821.69 260.64 o
-3 3 1 14495.65 13204.65 224.38 o
-1 3 1 385.93 591.94 29.62 o
1 3 1 43.47 201.16 32.91 o
3 3 1 44.93 148.37 31.26 o
5 3 1 9525.80 9602.89 137.70 o
7 3 1 32040.67 31520.34 752.78 o
9 3 1 58421.61 53775.64 2930.83 o
11 3 1 59986.17 59565.66 1806.15 o
13 3 1 50366.58 49696.08 991.86 o
15 3 1 37547.52 37062.49 867.10 o
17 3 1 24816.11 24906.04 462.11 o
19 3 1 26857.34 26793.26 986.58 o
-20 4 1 14972.66 14560.96 537.00 o
-18 4 1 8534.73 8589.83 349.21 o
-16 4 1 6481.37 6276.62 231.90 o
-14 4 1 2566.59 2801.70 160.22 o
-12 4 1 61.24 132.93 57.84 o
-10 4 1 3084.45 3096.18 144.85 o
-8 4 1 12448.08 12884.99 613.90 o
-6 4 1 16874.49 17649.05 442.05 o
-4 4 1 79422.88 80581.75 1838.33 o
-2 4 1 92763.52 90079.54 2556.72 o
0 4 1 89771.84 81990.68 1628.70 o
2 4 1 68684.73 67993.34 1266.58 o
4 4 1 48301.43 48699.74 1492.71 o
6 4 1 52735.19 54564.55 1194.62 o
8 4 1 24998.31 26986.40 782.67 o
10 4 1 9494.83 9600.30 259.98 o
12 4 1 3777.21 3892.15 134.43 o
14 4 1 259.76 357.98 62.76 o
16 4 1 1279.77 1318.59 93.23 o
18 4 1 6504.33 6907.45 381.03 o
-19 5 1 3715.94 3518.10 165.69 o
-17 5 1 12835.69 12888.44 517.26 o
-15 5 1 25841.42 27411.07 904.83 o
-13 5 1 19117.97 21106.15 659.88 o
-11 5 1 21879.38 23467.51 1045.70 o
-9 5 1 33272.59 35441.43 1094.70 o
-7 5 1 5369.49 5552.51 240.51 o
-5 5 1 4354.99 4385.38 117.30 o
-3 5 1 10220.82 10669.52 277.83 o
-1 5 1 7008.06 7623.56 117.87 o
1 5 1 1.04 62.01 14.16 o
3 5 1 887.95 938.61 36.54 o
5 5 1 5422.88 5803.88 108.99 o
7 5 1 20573.41 21069.49 965.26 o
9 5 1 10276.19 10442.14 318.51 o
11 5 1 10214.32 11037.13 381.10 o
13 5 1 17766.05 18656.34 692.28 o
15 5 1 13859.44 13878.93 391.53 o
17 5 1 13550.68 13822.97 607.59 o
-18 6 1 20956.90 20987.03 835.72 o
-16 6 1 11472.17 11756.43 651.47 o
-14 6 1 3415.57 3626.88 192.33 o
-12 6 1 1068.77 1233.07 113.40 o
-10 6 1 16376.84 17513.59 533.86 o
-8 6 1 14982.02 15987.15 466.08 o
-6 6 1 24762.11 29443.07 1129.41 o
-4 6 1 36366.84 37874.61 877.20 o
-2 6 1 67299.31 68075.62 1672.36 o
0 6 1 95007.81 93532.16 2214.14 o
2 6 1 125816.59 124971.94 3028.55 o
4 6 1 106273.65 105392.36 2332.45 o
6 6 1 41347.44 42621.58 1298.32 o
8 6 1 24270.63 24836.27 1058.98 o
10 6 1 9626.05 10278.99 359.51 o
12 6 1 2166.42 2379.42 129.00 o
14 6 1 429.91 579.69 119.52 o
16 6 1 742.56 756.11 136.96 o
-15 7 1 793.63 1138.26 119.79 o
-13 7 1 1819.97 1866.66 132.01 o
-11 7 1 4262.45 4883.22 282.56 o
-9 7 1 3775.35 3855.48 178.09 o
-7 7 1 1015.15 965.50 121.40 o
-5 7 1 1586.98 1819.52 35.73 o
-3 7 1 15.97 88.31 21.29 o
-1 7 1 474.70 543.12 24.73 o
1 7 1 18.36 58.54 17.31 o
3 7 1 12.45 78.03 22.81 o
5 7 1 111.17 217.62 53.94 o
7 7 1 171.11 449.67 122.61 o
9 7 1 995.72 1034.74 95.50 o
11 7 1 443.47 487.12 89.72 o
13 7 1 873.75 1392.51 282.45 o
-12 8 1 32.03 59.15 67.90 o
-10 8 1 2033.57 1963.05 123.68 o
-8 8 1 11137.13 11149.62 836.17 o
-6 8 1 31750.89 31304.71 1872.55 o
-4 8 1 59525.32 57580.57 2435.27 o
-2 8 1 49130.46 48035.63 1602.93 o
0 8 1 61795.66 63870.25 2144.32 o
2 8 1 81066.41 81667.84 2893.36 o
4 8 1 48727.94 48912.22 1428.44 o
6 8 1 33260.55 33096.39 1238.31 o
8 8 1 25153.78 25303.26 1203.81 o
10 8 1 12561.88 12816.48 507.79 o
12 8 1 2186.28 2442.99 172.45 o
-9 9 1 2974.99 2996.71 174.19 o
-7 9 1 3938.92 4282.91 490.22 o
-5 9 1 1756.56 1813.53 77.94 o
-3 9 1 924.52 1001.36 55.02 o
-1 9 1 304.56 308.34 26.38 o
1 9 1 12.36 46.95 23.27 o
3 9 1 319.82 366.23 46.46 o
5 9 1 1071.74 1173.35 95.82 o
7 9 1 1712.59 1856.36 123.89 o
-22 0 2 26950.50 27221.88 680.99 o
-20 0 2 36152.37 35345.34 1043.67 o
-18 0 2 41203.42 40487.95 1287.00 o
-16 0 2 11104.17 10917.87 255.84 o
-14 0 2 10095.62 9567.66 261.29 o
-12 0 2 3589.76 3419.98 102.89 o
-10 0 2 21.10 316.70 153.41 o
-8 0 2 29438.66 27017.99 615.55 o
-6 0 2 35948.64 38660.96 952.21 o
-4 0 2 134142.39 120897.23 4509.59 o
-2 0 2 242766.28 219513.00 12057.94 o
0 0 2 189186.81 164400.77 7018.99 o
2 0 2 303425.34 273591.50 12197.49 o
4 0 2 312145.97 278570.38 12741.30 o
6 0 2 113692.85 112948.43 3558.52 o
8 0 2 54776.25 53721.75 1333.31 o
10 0 2 24100.98 25215.65 468.03 o
12 0 2 22246.11 24720.64 552.89 o
14 0 2 996.79 1033.12 173.41 o
16 0 2 11.25 52.42 36.74 o
18 0 2 2587.66 3121.79 163.67 o
20 0 2 15179.72 15136.03 447.31 o
-23 1 2 4.49 8.57 31.33 o
-21 1 2 5.85 32.13 22.86 o
-19 1 2 478.09 601.52 37.48 o
-17 1 2 791.83 864.84 36.21 o
-15 1 2 6236.26 6252.01 105.16 o
-13 1 2 3794.93 3974.66 66.12 o
-11 1 2 7704.66 7573.54 98.49 o
-9 1 2 1903.97 2095.57 72.53 o
-7 1 2 20631.56 19269.41 363.85 o
-5 1 2 7610.23 8972.04 123.21 o
-3 1 2 5455.89 6984.06 137.24 o
-1 1 2 3791.87 5546.73 56.96 o
1 1 2 11183.43 10167.91 113.46 o
3 1 2 2633.01 2213.98 39.08 o
5 1 2 780.82 1289.21 34.82 o
7 1 2 2845.92 2973.57 44.87 o
9 1 2 4105.66 4313.48 58.17 o
11 1 2 7225.22 7686.89 109.56 o
13 1 2 93.96 217.32 52.05 o
15 1 2 1221.86 1499.09 59.04 o
17 1 2 4029.34 4207.47 102.35 o
19 1 2 2345.43 2480.86 90.18 o
-22 2 2 29881.45 28665.03 649.64 o
-20 2 2 20607.12 20903.70 515.24 o
-18 2 2 26012.12 26570.95 611.58 o
-16 2 2 27410.06 27615.91 749.13 o
-14 2 2 3374.20 3397.32 84.00 o
-12 2 2 3894.07 3798.47 66.01 o
-10 2 2 805.59 896.16 23.18 o
-8 2 2 29821.89 31293.67 681.63 o
-6 2 2 76070.42 72569.20 1597.48 o
-4 2 2 51662.79 52366.84 906.29 o
-2 2 2 95698.81 86149.92 1655.28 o
0 2 2 144137.14 136471.16 3190.08 o
2 2 2 148119.78 136813.92 3525.10 o
4 2 2 223131.25 207110.00 6818.23 o
6 2 2 183755.84 177059.00 5197.08 o
8 2 2 56266.63 56388.50 923.33 o
10 2 2 35616.69 36526.07 607.31 o
12 2 2 3358.33 3368.53 67.77 o
14 2 2 348.75 419.10 48.86 o
16 2 2 1083.43 1239.47 46.91 o
18 2 2 595.88 719.80 60.56 o
-21 3 2 2992.40 3229.32 156.78 o
-19 3 2 5998.80 5673.30 256.37 o
-17 3 2 13980.69 13934.69 451.41 o
-15 3 2 20289.34 20627.79 549.35 o
-13 3 2 26999.09 26970.68 565.45 o
-11 3 2 20630.24 21136.02 413.05 o
-9 3 2 55857.07 56964.05 963.07 o
-7 3 2 62604.35 61732.32 1072.88 o
-5 3 2 31061.03 29726.65 401.52 o
-3 3 2 11753.07 12343.01 182.71 o
-1 3 2 4834.66 4053.82 84.20 o
1 3 2 133.15 293.39 30.71 o
3 3 2 142.29 274.87 36.99 o
5 3 2 3035.40 2618.42 49.45 o
7 3 2 6716.97 6052.70 306.76 o
9 3 2 18920.14 18782.51 267.18 o
11 3 2 22702.81 22986.49 357.47 o
13 3 2 32607.26 33437.46 748.17 o
15 3 2 17576.95 17454.85 390.49 o
17 3 2 10615.55 11191.58 210.39 o
19 3 2 8964.55 8798.88 369.37 o
-20 4 2 13377.18 12709.35 579.02 o
-18 4 2 7807.86 8153.90 287.81 o
-16 4 2 1421.79 1491.10 111.80 o
-14 4 2 2336.16 2337.68 147.44 o
-12 4 2 3582.44 3458.45 139.42 o
-10 4 2 1487.46 1495.36 85.64 o
-8 4 2 2277.97 2277.71 50.59 o
-6 4 2 16862.48 16187.43 226.68 o
-4 4 2 70580.80 68580.11 1492.59 o
-2 4 2 102300.24 93100.75 3013.16 o
0 4 2 67986.09 63891.87 1169.66 o
2 4 2 45765.71 44572.20 718.07 o
4 4 2 47633.44 50565.83 1778.41 o
6 4 2 41010.07 41561.43 1111.77 o
8 4 2 38905.56 39667.81 1075.76 o
10 4 2 20802.75 20943.43 453.43 o
12 4 2 5623.67 5879.45 248.94 o
14 4 2 13.48 57.89 13.05 o
16 4 2 540.03 635.22 79.48 o
18 4 2 2370.59 2552.10 159.45 o
-19 5 2 8404.50 8367.89 387.66 o
-17 5 2 16806.40 17404.85 584.44 o
-15 5 2 31611.01 34060.89 1129.94 o
-13 5 2 63532.11 64939.05 2488.88 o
-11 5 2 82076.25 86016.09 3473.32 o
-9 5 2 59869.12 61340.43 2202.08 o
-7 5 2 55217.69 54918.65 1147.99 o
-5 5 2 41104.41 42157.14 687.88 o
-3 5 2 21850.14 21744.59 479.54 o
-1 5 2 17951.70 17891.56 376.96 o
1 5 2 6930.80 6905.85 119.43 o
3 5 2 3072.36 3275.54 52.56 o
5 5 2 14855.77 15028.68 487.69 o
7 5 2 18733.26 19011.60 679.01 o
9 5 2 27640.36 28039.76 1176.43 o
11 5 2 35461.63 36447.64 1635.85 o
13 5 2 33402.16 34481.65 1135.79 o
15 5 2 34743.97 36296.48 1395.11 o
17 5 2 24541.74 24656.80 967.52 o
-18 6 2 2707.87 3139.35 330.45 o
-16 6 2 606.96 761.52 117.26 o
-14 6 2 196.57 275.78 101.91 o
-12 6 2 892.87 904.02 101.31 o
-10 6 2 126.76 305.75 70.07 o
-8 6 2 4787.16 4878.62 252.87 o
-6 6 2 1961.89 2182.89 72.54 o
-4 6 2 2025.53 2284.60 41.67 o
-2 6 2 12095.59 12679.87 309.81 o
0 6 2 6728.40 6851.55 203.07 o
2 6 2 5176.44 4988.33 99.40 o
4 6 2 24377.57 26566.08 972.45 o
6 6 2 27453.94 29374.43 813.76 o
8 6 2 3928.42 3914.27 261.02 o
10 6 2 398.32 568.66 79.04 o
12 6 2 292.05 282.30 85.98 o
14 6 2 177.67 270.18 82.69 o
-15 7 2 35983.81 39061.99 1554.07 o
-13 7 2 44395.46 47474.67 1748.72 o
-11 7 2 49171.47 51708.98 1979.23 o
-9 7 2 67729.10 73427.90 2832.51 o
-7 7 2 78506.27 85647.72 2202.68 o
-5 7 2 44369.50 47045.41 1150.65 o
-3 7 2 15360.97 15961.90 556.63 o
-1 7 2 9148.00 9680.10 295.25 o
1 7 2 818.58 899.66 40.76 o
3 7 2 748.43 684.68 21.77 o
5 7 2 3298.76 3460.27 113.70 o
7 7 2 14713.64 14583.98 887.55 o
9 7 2 35721.28 36946.25 2425.45 o
11 7 2 43112.64 44248.80 1694.96 o
13 7 2 35355.82 37742.30 1548.89 o
-14 8 2 2.16 112.56 77.37 o
-12 8 2 46.97 74.93 81.38 o
-10 8 2 117.71 149.28 82.36 o
-8 8 2 2.03 16.90 56.72 o
-6 8 2 596.03 700.69 102.55 o
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