#------------------------------------------------------------------------------
#$Date: 2021-07-28 08:20:42 +0300 (Wed, 28 Jul 2021) $
#$Revision: 267781 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108844.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_2108844
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3282
_cell_length_b                   5.3282
_cell_length_c                   20.6725(4)
_exptl_crystal_F_000             512
_reflns_d_resolution_high        0.5631
_cod_data_source_file            ra5097mdo4sup5.hkl
_cod_data_source_block           mdo4
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            259.52
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x, y+1/2, -z+1/4'
'x, -y+1/2, -z+1/4'
'-y, -x+1/2, z+1/4'
'y, x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
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
0 0 12 59991.90 58596.60 1147.86 o
0 0 16 15515.20 15673.60 247.26 o
0 0 20 22686.20 21878.30 409.37 o
0 0 24 7074.43 6752.98 133.18 o
0 0 28 4609.40 4394.07 88.71 o
0 0 32 4061.89 3943.55 87.61 o
1 0 3 8801.43 6839.26 192.49 o
1 0 5 7934.62 7725.80 89.06 o
1 0 7 5536.22 5331.58 67.78 o
1 0 9 5348.16 4892.53 82.40 o
1 0 11 4711.26 4805.17 30.25 o
1 0 13 4784.23 5014.37 199.58 o
1 0 15 3043.30 3249.19 127.83 o
1 0 17 2365.11 2347.61 22.60 o
1 0 19 1753.68 1760.10 15.55 o
1 0 21 2057.58 1983.27 25.43 o
1 0 23 1667.09 1672.31 15.09 o
1 0 25 1286.76 1257.51 15.48 o
1 0 27 717.54 712.18 8.34 o
1 0 29 675.69 634.35 10.89 o
1 0 31 657.25 646.40 9.29 o
1 0 33 675.08 686.81 11.97 o
1 1 2 50577.00 45825.40 2326.60 o
1 1 6 9884.80 7521.11 224.51 o
1 1 -6 9887.90 7405.23 231.94 o
1 1 10 45518.70 48131.70 294.41 o
1 1 -10 45525.20 47078.00 460.41 o
1 1 14 9976.18 9422.59 157.41 o
1 1 -14 9977.81 9247.79 165.87 o
1 1 18 10926.40 10881.50 133.64 o
1 1 -18 10928.00 10818.40 141.98 o
1 1 22 9834.52 9557.69 135.67 o
1 1 -22 9835.33 9540.24 143.62 o
1 1 26 2497.81 2508.90 32.32 o
1 1 -26 2498.29 2548.21 28.89 o
1 1 30 4006.22 3928.26 59.63 o
1 1 -30 4006.58 3929.51 58.48 o
2 0 0 57339.50 59778.90 1508.25 o
2 0 2 0.87 3.01 0.59 o
2 0 4 7672.60 6124.66 157.74 o
2 0 6 3.85 6.63 0.57 o
2 0 8 21900.20 22919.30 911.96 o
2 0 10 6.08 7.83 0.58 o
2 0 12 21244.80 22193.30 885.58 o
2 0 14 5.46 6.03 1.20 o
2 0 16 5241.11 5194.30 51.48 o
2 0 18 3.62 6.63 1.19 o
2 0 20 11865.10 12052.80 78.25 o
2 0 22 2.49 2.41 1.21 <
2 0 24 3707.19 3633.85 42.47 o
2 0 26 1.36 0.60 1.81 <
2 0 28 2766.96 2890.57 115.57 o
2 0 30 0.79 0.60 1.81 <
2 0 32 2788.90 2760.61 34.53 o
2 0 34 0.40 -3.62 17.48 <
2 1 1 5302.95 4212.43 111.50 o
2 1 -1 5316.97 4240.48 112.10 o
2 1 3 5441.86 5094.36 78.78 o
2 1 -3 5428.28 5310.75 64.64 o
2 1 5 4741.69 4936.55 3.79 o
2 1 -5 4753.14 5185.19 201.03 o
2 1 7 4018.68 4074.77 28.36 o
2 1 -7 4010.18 4095.69 25.21 o
2 1 9 3402.44 3455.19 23.11 o
2 1 -9 3410.05 3412.45 30.68 o
2 1 11 3655.67 3828.35 152.23 o
2 1 -11 3650.15 3764.12 18.23 o
2 1 13 3229.35 3535.04 136.79 o
2 1 -13 3233.88 3471.60 136.22 o
2 1 15 2600.56 2768.54 108.98 o
2 1 -15 2597.40 2716.72 108.36 o
2 1 17 1707.04 1817.94 71.78 o
2 1 -17 1709.80 1775.88 6.23 o
2 1 19 1586.58 1569.90 16.85 o
2 1 -19 1584.92 1537.79 19.60 o
2 1 21 1538.61 1532.05 15.21 o
2 1 -21 1540.23 1514.63 18.15 o
2 1 23 1510.33 1510.77 14.44 o
2 1 -23 1509.27 1488.99 17.63 o
2 1 25 1011.82 1043.56 7.84 o
2 1 -25 1012.73 1014.03 11.34 o
2 1 27 697.12 694.08 8.12 o
2 1 -27 696.58 672.36 10.32 o
2 1 29 545.43 532.98 8.16 o
2 1 -29 546.01 530.57 8.37 o
2 1 31 624.70 628.29 9.40 o
2 1 -31 624.40 618.03 9.50 o
2 1 33 563.02 610.16 22.84 o
2 1 -33 563.30 614.39 18.19 o
2 1 -35 400.27 402.09 36.75 o
2 2 0 63697.90 67348.50 1050.83 o
2 2 4 18938.70 19831.30 150.79 o
2 2 -4 18935.40 19562.40 208.89 o
2 2 8 29719.20 31841.10 100.35 o
2 2 -8 29719.80 31246.20 243.86 o
2 2 12 25410.20 26443.00 214.69 o
2 2 -12 25406.80 25775.30 288.82 o
2 2 16 7954.13 7915.87 97.18 o
2 2 -16 7953.29 7784.10 111.55 o
2 2 20 12837.60 12615.00 168.70 o
2 2 -20 12837.00 12313.50 203.46 o
2 2 24 4430.60 4430.29 57.53 o
2 2 -24 4429.83 4355.73 66.00 o
2 2 28 3128.02 3148.37 41.29 o
2 2 -28 3127.90 3100.01 46.75 o
2 2 32 2897.95 3009.89 118.50 o
2 2 -32 2897.70 2873.30 77.71 o
3 0 1 4323.95 3900.52 76.85 o
3 0 3 4691.06 4343.45 76.16 o
3 0 5 3925.60 3963.17 37.96 o
3 0 7 3693.40 3739.18 31.03 o
3 0 9 2866.03 2858.45 26.92 o
3 0 11 3434.74 3288.23 45.55 o
3 0 13 2661.73 2803.60 111.58 o
3 0 15 2543.55 2627.42 14.53 o
3 0 17 1486.80 1549.77 7.77 o
3 0 19 1579.38 1495.99 22.33 o
3 0 21 1305.82 1317.95 12.60 o
3 0 23 1484.96 1444.24 19.31 o
3 0 25 879.43 894.44 10.14 o
3 0 27 709.86 686.84 11.28 o
3 0 29 483.63 487.13 7.60 o
3 0 31 616.73 604.16 12.72 o
3 0 33 491.28 554.06 43.19 o
3 1 0 27.54 11.45 1.96 o
3 1 2 43945.70 46477.80 1857.08 o
3 1 -2 43942.60 46031.40 192.10 o
3 1 4 23.67 22.30 1.23 o
3 1 -4 23.67 19.89 1.27 o
3 1 6 18539.70 18479.60 182.74 o
3 1 -6 18540.50 18402.60 194.97 o
3 1 8 16.08 20.49 1.13 o
3 1 -8 16.08 22.30 1.09 o
3 1 10 37229.10 39003.30 1550.24 o
3 1 -10 37229.70 38071.20 236.80 o
3 1 12 8.65 16.87 1.10 o
3 1 -12 8.65 16.27 1.11 o
3 1 14 12229.10 12116.10 120.14 o
3 1 -14 12228.60 12074.20 126.60 o
3 1 16 4.54 10.24 1.16 o
3 1 -16 4.54 7.83 1.19 o
3 1 18 11018.00 10902.20 112.26 o
3 1 -18 11018.50 10760.70 128.87 o
3 1 20 2.12 10.85 1.77 o
3 1 -20 2.12 4.22 1.80 <
3 1 22 9137.14 8956.76 103.56 o
3 1 -22 9136.99 8947.60 104.38 o
3 1 24 0.99 2.41 1.81 <
3 1 -24 0.99 4.82 1.80 <
3 1 26 2809.72 2817.60 26.93 o
3 1 -26 2809.72 2798.87 33.02 o
3 1 28 0.50 3.62 2.41 <
3 1 -28 0.50 1.21 2.41 <
3 1 30 3723.69 3735.46 42.45 o
3 1 -30 3723.79 3628.43 53.45 o
3 1 32 0.19 -1.81 9.04 <
3 1 -32 0.19 -4.22 12.65 <
3 1 34 1476.44 1520.74 92.77 o
3 1 -34 1476.37 1565.99 64.76 o
3 2 1 4157.00 3880.66 62.46 o
3 2 -1 4156.46 3915.18 58.56 o
3 2 3 4188.68 4005.94 55.64 o
3 2 -3 4188.10 4065.34 51.79 o
3 2 5 4019.22 4022.26 37.28 o
3 2 -5 4018.74 4119.27 26.08 o
3 2 7 3240.10 3338.53 13.69 o
3 2 -7 3240.27 3354.31 17.43 o
3 2 9 3106.32 3137.42 24.55 o
3 2 -9 3106.19 3117.42 31.54 o
3 2 11 2843.03 2818.05 28.77 o
3 2 -11 2842.64 2807.11 31.44 o
3 2 13 2866.28 2915.90 20.04 o
3 2 -13 2865.58 2867.42 29.45 o
3 2 15 2099.44 2221.05 88.03 o
3 2 -15 2099.03 2169.05 14.37 o
3 2 17 1694.86 1740.77 10.81 o
3 2 -17 1694.68 1714.80 16.65 o
3 2 19 1300.40 1284.79 14.81 o
3 2 -19 1300.33 1262.45 17.69 o
3 2 21 1433.01 1398.93 17.67 o
3 2 -21 1432.77 1377.20 20.29 o
3 2 23 1215.20 1217.54 13.04 o
3 2 -23 1214.89 1201.84 16.16 o
3 2 25 972.90 998.26 9.59 o
3 2 -25 972.65 958.44 13.22 o
3 2 27 591.19 599.33 8.45 o
3 2 -27 591.10 579.43 9.26 o
3 2 29 541.14 535.99 9.95 o
3 2 -29 541.11 551.67 9.63 o
3 2 31 513.66 553.46 26.27 o
3 2 -31 513.59 531.16 17.53 o
3 2 33 516.29 613.16 45.73 o
3 2 -33 516.17 575.17 31.46 o
3 3 2 10854.30 11152.10 131.22 o
3 3 -2 10852.00 11164.10 150.04 o
3 3 6 3975.86 3932.23 60.12 o
3 3 -6 3976.38 4002.63 67.47 o
3 3 10 12200.80 12409.60 146.45 o
3 3 -10 12200.80 12565.20 157.38 o
3 3 14 3906.73 3966.77 48.97 o
3 3 -14 3905.58 3926.04 59.11 o
3 3 18 4432.05 4407.75 65.94 o
3 3 -18 4432.58 4398.13 67.24 o
3 3 22 4373.73 4417.47 62.14 o
3 3 -22 4373.19 4414.98 62.29 o
3 3 26 1355.47 1471.05 22.04 o
3 3 -26 1355.33 1446.91 18.31 o
3 3 30 2197.80 2320.07 77.79 o
3 3 -30 2197.92 2259.69 77.84 o
4 0 0 24436.50 26282.20 334.37 o
4 0 2 0.36 1.21 1.81 <
4 0 4 7777.35 7765.69 90.79 o
4 0 6 5.44 2.41 1.81 <
4 0 8 12958.10 13771.70 79.78 o
4 0 10 8.60 4.22 1.23 o
4 0 12 12206.20 12406.40 109.09 o
4 0 14 9.25 3.01 1.23 <
4 0 16 4194.13 4213.91 41.51 o
4 0 18 8.94 6.03 1.82 o
4 0 20 7486.42 7444.85 81.30 o
4 0 22 5.66 6.03 1.81 o
4 0 24 2764.49 2885.78 14.61 o
4 0 26 4.25 -0.60 2.41 <
4 0 28 2105.57 2195.46 17.97 o
4 0 30 2.27 -8.44 4.21 <
4 0 32 2050.05 2101.81 84.39 o
4 1 1 3474.44 3417.33 46.02 o
4 1 -1 3469.15 3467.97 39.50 o
4 1 3 3472.69 3536.18 38.48 o
4 1 -3 3477.48 3572.12 32.94 o
4 1 5 3306.83 3419.67 34.58 o
4 1 -5 3302.29 3523.73 140.17 o
4 1 7 2921.55 2978.70 34.45 o
4 1 -7 2925.96 3028.33 24.93 o
4 1 9 2508.75 2537.69 28.86 o
4 1 -9 2505.53 2553.06 25.63 o
4 1 11 2515.08 2576.15 23.34 o
4 1 -11 2518.21 2552.90 26.26 o
4 1 13 2376.71 2479.97 10.28 o
4 1 -13 2374.16 2421.70 23.73 o
4 1 15 1933.96 2013.58 10.46 o
4 1 -15 1936.11 1979.92 17.00 o
4 1 17 1405.10 1461.22 9.64 o
4 1 -17 1403.64 1447.87 12.26 o
4 1 19 1251.04 1246.59 14.88 o
4 1 -19 1252.60 1237.01 16.95 o
4 1 21 1205.38 1209.72 13.47 o
4 1 -21 1204.41 1180.72 16.96 o
4 1 23 1129.39 1135.95 12.66 o
4 1 -23 1130.27 1083.49 18.36 o
4 1 25 839.01 829.86 11.58 o
4 1 -25 838.37 820.20 12.78 o
4 1 27 586.93 593.89 7.90 o
4 1 -27 587.53 563.15 10.56 o
4 1 29 465.16 471.45 9.31 o
4 1 -29 464.86 455.77 10.67 o
4 1 31 492.11 497.98 41.52 o
4 1 -31 492.46 510.05 29.22 o
4 1 33 454.27 487.73 41.80 o
4 1 -33 454.05 517.26 42.01 o
4 2 0 28602.50 29856.10 194.31 o
4 2 2 11.59 9.04 2.42 o
4 2 -2 11.59 4.82 1.84 <
4 2 4 12434.30 13363.80 533.24 o
4 2 -4 12433.50 13200.90 37.49 o
4 2 6 10.69 9.04 1.82 o
4 2 -6 10.69 11.45 1.80 o
4 2 8 16464.90 16735.70 166.02 o
4 2 -8 16467.40 16818.10 153.33 o
4 2 10 9.58 13.26 1.78 o
4 2 -10 9.58 15.07 1.76 o
4 2 12 14462.80 15320.90 611.76 o
4 2 -12 14462.50 14984.10 124.84 o
4 2 14 7.84 9.64 1.80 o
4 2 -14 7.84 10.24 1.79 o
4 2 16 5713.85 5723.07 58.47 o
4 2 -16 5714.58 5578.28 76.45 o
4 2 18 5.33 7.83 1.80 o
4 2 -18 5.33 6.63 1.80 o
4 2 20 8236.68 8375.25 72.80 o
4 2 -20 8237.50 8313.45 79.45 o
4 2 22 3.99 6.63 2.40 <
4 2 -22 3.99 6.63 2.40 <
4 2 24 3264.44 3284.83 39.33 o
4 2 -24 3264.40 3250.37 39.34 o
4 2 26 2.23 0.00 2.41 <
4 2 -26 2.23 1.81 3.01 <
4 2 28 2365.71 2478.04 29.38 o
4 2 -28 2366.19 2388.08 41.56 o
4 2 30 1.35 12.65 18.68 <
4 2 -30 1.36 24.71 13.83 <
4 2 32 2134.54 2126.77 122.12 o
4 2 -32 2134.62 2043.44 86.89 o
4 3 1 1747.11 1734.72 24.51 o
4 3 -1 1746.83 1763.09 23.50 o
4 3 3 1777.57 1783.07 23.72 o
4 3 -3 1777.23 1841.63 18.27 o
4 3 5 1770.25 1813.15 19.75 o
4 3 -5 1770.28 1857.24 15.64 o
4 3 7 1518.82 1575.17 16.11 o
4 3 -7 1519.39 1636.79 11.23 o
4 3 9 1444.24 1446.95 18.49 o
4 3 -9 1444.74 1477.16 17.19 o
4 3 11 1389.33 1399.69 17.23 o
4 3 -11 1389.46 1412.97 17.39 o
4 3 13 1462.74 1461.28 19.43 o
4 3 -13 1462.63 1470.33 19.93 o
4 3 15 1156.07 1188.59 14.98 o
4 3 -15 1156.15 1195.23 13.67 o
4 3 17 960.96 971.15 14.37 o
4 3 -17 961.34 963.32 14.34 o
4 3 19 788.71 803.30 12.30 o
4 3 -19 789.10 780.99 13.19 o
4 3 21 864.69 846.16 15.59 o
4 3 -21 864.87 843.76 15.19 o
4 3 23 769.37 770.70 13.18 o
4 3 -23 769.34 754.41 14.72 o
4 3 25 643.85 650.01 11.70 o
4 3 -25 643.88 612.02 12.65 o
4 3 27 422.40 419.58 12.76 o
4 3 -27 422.55 412.35 12.43 o
4 3 29 380.83 378.57 25.35 o
4 3 -29 381.04 397.26 25.05 o
4 3 31 368.03 389.42 36.53 o
4 4 0 15802.50 15775.00 280.32 o
4 4 4 8109.15 8050.48 147.62 o
4 4 -4 8107.89 8053.82 147.35 o
4 4 8 10100.30 9793.39 193.62 o
4 4 -8 10101.70 9971.72 183.82 o
4 4 12 9099.58 8974.63 167.93 o
4 4 -12 9098.30 8937.81 169.34 o
4 4 16 4160.53 4134.04 78.36 o
4 4 -16 4160.54 4138.88 79.87 o
4 4 20 5659.66 5579.51 123.31 o
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4 4 -24 2509.64 2399.84 89.04 o
4 4 28 1860.24 1908.85 110.19 o
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5 0 1 1595.64 1628.08 21.04 o
5 0 3 1705.38 1729.74 24.19 o
5 0 5 1668.61 1717.50 21.58 o
5 0 7 1388.71 1407.11 18.49 o
5 0 9 1383.25 1410.04 18.47 o
5 0 11 1321.91 1281.29 21.50 o
5 0 13 1371.81 1367.58 20.22 o
5 0 15 1112.75 1111.92 15.15 o
5 0 17 946.21 982.60 10.82 o
5 0 19 741.55 735.12 12.47 o
5 0 21 834.33 831.67 12.85 o
5 0 23 760.48 724.86 14.19 o
5 0 25 630.48 640.35 10.86 o
5 0 27 407.39 408.73 12.01 o
5 0 29 380.94 404.50 25.53 o
5 0 31 361.63 394.85 36.40 o
5 1 0 7.41 5.42 2.42 <
5 1 2 12651.70 13229.70 123.53 o
5 1 -2 12650.80 13238.60 123.27 o
5 1 4 7.66 4.82 2.42 <
5 1 -4 7.66 6.03 2.42 <
5 1 6 6541.44 6405.75 91.63 o
5 1 -6 6541.43 6327.98 100.74 o
5 1 8 6.60 8.44 2.40 o
5 1 -8 6.60 8.44 2.40 o
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5 1 -10 12306.00 12603.60 121.12 o
5 1 12 6.95 6.03 2.41 <
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5 1 14 5009.40 4954.12 69.20 o
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5 1 16 4.75 6.63 2.41 <
5 1 -16 4.75 6.63 2.41 <
5 1 18 4893.76 4891.15 63.19 o
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5 1 20 3.82 7.23 2.40 o
5 1 -20 3.82 6.03 2.41 <
5 1 22 4413.77 4408.01 56.76 o
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5 1 24 2.62 6.03 3.01 <
5 1 -24 2.62 5.42 3.01 <
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5 1 28 1.36 -20.49 13.84 <
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5 2 9 1737.81 1774.01 21.84 o
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5 2 -13 1612.04 1581.49 24.55 o
5 2 15 1359.78 1428.33 14.68 o
5 2 -15 1361.20 1391.59 18.20 o
5 2 17 1084.02 1107.60 15.17 o
5 2 -17 1083.05 1067.75 17.90 o
5 2 19 904.29 931.23 15.24 o
5 2 -19 905.52 939.10 12.68 o
5 2 21 900.93 878.16 17.56 o
5 2 -21 900.21 880.55 16.83 o
5 2 23 842.87 867.84 15.47 o
5 2 -23 843.48 831.67 15.76 o
5 2 25 658.23 613.24 20.80 o
5 2 -25 657.69 631.32 15.67 o
5 2 27 458.93 464.81 39.11 o
5 2 -27 459.42 441.30 20.32 o
5 2 29 388.55 403.30 37.21 o
5 2 -29 388.36 379.18 24.87 o
5 3 0 5.28 1.21 3.62 <
5 3 2 13461.80 13825.80 174.28 o
5 3 -2 13460.20 13728.00 182.94 o
5 3 4 5.84 4.22 3.02 <
5 3 -4 5.84 10.24 3.00 o
5 3 6 8189.68 8410.76 108.44 o
5 3 -6 8190.45 8389.67 110.24 o
5 3 8 8.03 9.04 3.61 <
5 3 -8 8.03 8.44 2.41 o
5 3 10 12291.60 12468.10 153.32 o
5 3 -10 12292.10 12683.70 128.36 o
5 3 12 8.24 12.05 3.00 o
5 3 -12 8.24 9.64 2.40 o
5 3 14 5815.18 5832.86 83.55 o
5 3 -14 5814.55 5886.70 72.19 o
5 3 16 8.65 6.03 3.02 <
5 3 -16 8.65 7.83 3.02 <
5 3 18 5254.07 5104.51 88.57 o
5 3 -18 5254.96 5144.61 74.15 o
5 3 20 6.92 7.83 3.61 <
5 3 -20 6.92 9.04 3.01 <
5 3 22 4470.42 4398.96 73.15 o
5 3 -22 4470.19 4401.96 62.84 o
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