#------------------------------------------------------------------------------
#$Date: 2024-10-31 04:59:29 +0200 (Thu, 31 Oct 2024) $
#$Revision: 295688 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/26/2312678.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_2312678
_cell_angle_alpha                90.000
_cell_angle_beta                 91.727
_cell_angle_gamma                90.000
_cell_length_a                   7.0073
_cell_length_b                   15.6551
_cell_length_c                   20.8676
_exptl_crystal_F_000             1448.00
_reflns_d_resolution_high        0.8105
_cod_data_source_file            bs30052sup3.hkl
_cod_data_source_block           2
_shelx_title                     ' 20180830a_a.res in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            725.26
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
1 0 0 23054.64 24763.88 528.88 o
2 0 0 525995.12 569242.31 9459.19 o
3 0 0 194574.02 186649.72 3447.12 o
4 0 0 1908.47 1993.41 213.50 o
5 0 0 101818.02 102920.88 1944.37 o
6 0 0 42921.30 48180.69 1200.28 o
7 0 0 5388.79 5616.93 577.74 o
8 0 0 40206.83 50596.23 4680.55 o
1 1 0 19920.07 22924.53 369.61 o
2 1 0 16771.39 17540.82 361.93 o
3 1 0 521.60 719.27 76.02 o
4 1 0 13482.66 13960.79 426.01 o
5 1 0 3573.98 3666.26 121.62 o
6 1 0 751.07 763.76 64.40 o
7 1 0 4671.33 5182.64 275.86 o
8 1 0 1545.65 2075.74 111.27 o
0 2 0 1159.52 1181.66 125.61 o
1 2 0 4258.70 4193.56 128.42 o
2 2 0 647.95 1046.51 104.18 o
3 2 0 29181.15 30579.79 704.60 o
4 2 0 0.22 40.25 43.92 o
5 2 0 11321.94 11601.24 240.10 o
6 2 0 152.10 269.41 38.18 o
7 2 0 194.81 183.90 30.89 o
8 2 0 139.15 183.55 30.82 o
1 3 0 62970.44 65433.29 1548.24 o
2 3 0 26993.46 26986.74 485.14 o
3 3 0 13861.80 15321.71 397.55 o
4 3 0 27650.79 28492.51 816.79 o
5 3 0 75.96 109.58 23.29 o
6 3 0 4206.35 4350.23 163.10 o
7 3 0 4596.33 4996.10 177.54 o
8 3 0 6.48 12.65 25.02 o
0 4 0 68805.83 72161.52 2138.38 o
1 4 0 11011.74 10547.42 641.70 o
2 4 0 21739.33 21012.55 564.30 o
3 4 0 40467.22 39887.02 886.16 o
4 4 0 1353.49 1695.22 269.75 o
5 4 0 23505.83 22979.62 401.06 o
6 4 0 11073.76 12286.84 399.60 o
7 4 0 1084.40 976.95 77.91 o
8 4 0 6443.14 7690.24 497.96 o
1 5 0 71104.74 72916.69 3885.26 o
2 5 0 32596.09 29178.00 746.47 o
3 5 0 1433.25 1436.12 211.99 o
4 5 0 42833.28 39943.54 1568.19 o
5 5 0 9683.44 10312.60 539.00 o
6 5 0 3946.03 3998.77 164.03 o
7 5 0 18207.15 19663.14 476.71 o
8 5 0 719.96 830.61 86.32 o
0 6 0 17282.51 16707.34 889.01 o
1 6 0 7035.49 6303.25 363.34 o
2 6 0 5733.35 5379.56 546.52 o
3 6 0 20315.34 17973.40 1175.19 o
4 6 0 1814.31 1863.07 161.04 o
5 6 0 7998.00 7567.87 330.70 o
6 6 0 7281.54 7358.20 254.61 o
7 6 0 14.19 82.18 40.44 o
8 6 0 3276.67 3420.65 344.20 o
1 7 0 28927.38 30179.84 3945.22 o
2 7 0 14825.19 17701.26 924.76 o
3 7 0 11006.70 12033.24 694.17 o
4 7 0 13043.31 11873.54 702.23 o
5 7 0 31.44 199.78 54.75 o
6 7 0 6104.25 5495.19 223.17 o
7 7 0 2801.11 2630.51 155.87 o
8 7 0 918.80 952.77 127.97 o
0 8 0 2620.58 2527.24 384.51 o
1 8 0 1435.24 1448.14 166.13 o
2 8 0 3719.14 4126.86 439.26 o
3 8 0 1136.32 1100.21 211.78 o
4 8 0 1090.03 919.03 90.12 o
5 8 0 487.74 550.62 77.79 o
6 8 0 925.21 943.57 94.87 o
7 8 0 421.37 479.89 64.99 o
1 9 0 46057.64 46169.04 1455.27 o
2 9 0 34176.95 34690.69 2244.67 o
3 9 0 6940.01 6271.90 530.70 o
4 9 0 36715.44 30478.30 1469.75 o
5 9 0 5248.64 4857.70 274.51 o
6 9 0 9642.78 8089.49 342.25 o
7 9 0 12188.84 10867.36 277.32 o
0 10 0 371.14 442.43 184.51 o
1 10 0 217.22 142.37 61.22 o
2 10 0 511.95 451.61 65.91 o
3 10 0 780.65 715.19 75.32 o
4 10 0 395.69 390.62 72.48 o
5 10 0 6.84 10.78 37.28 o
6 10 0 653.11 502.70 67.55 o
7 10 0 452.60 553.47 54.19 o
1 11 0 9113.20 9216.98 362.12 o
2 11 0 5439.88 5046.60 237.63 o
3 11 0 1651.31 1506.81 131.57 o
4 11 0 4315.52 3778.42 239.10 o
5 11 0 1180.36 1123.31 109.55 o
6 11 0 1320.79 1205.18 95.42 o
7 11 0 947.73 835.38 93.62 o
0 12 0 12277.08 12879.17 1459.49 o
1 12 0 532.35 615.56 93.97 o
2 12 0 5156.45 5208.04 233.48 o
3 12 0 4760.46 4646.99 277.86 o
4 12 0 179.08 291.75 75.92 o
5 12 0 5961.85 5667.97 232.87 o
6 12 0 412.30 460.43 78.29 o
1 13 0 6189.54 6790.48 308.41 o
2 13 0 939.26 938.68 101.66 o
3 13 0 1005.21 1233.02 160.55 o
4 13 0 3604.71 3456.42 177.82 o
5 13 0 142.08 152.43 47.22 o
6 13 0 872.49 918.89 80.41 o
0 14 0 4037.09 4260.60 535.81 o
1 14 0 895.76 1000.55 145.01 o
2 14 0 2802.61 3063.56 203.79 o
3 14 0 3144.74 3229.98 208.58 o
4 14 0 367.28 665.23 155.46 o
5 14 0 1867.25 1927.75 164.76 o
1 15 0 4072.73 4904.21 297.11 o
2 15 0 1542.75 1508.79 169.70 o
3 15 0 219.61 405.78 65.84 o
4 15 0 2141.83 2335.80 132.86 o
5 15 0 242.93 324.59 42.68 o
0 16 0 15908.45 15507.13 902.70 o
1 16 0 295.39 268.08 66.02 o
2 16 0 6604.17 6738.58 355.96 o
3 16 0 4747.47 4562.76 187.06 o
4 16 0 922.61 1018.17 119.94 o
1 17 0 2319.10 2412.41 130.49 o
2 17 0 2501.17 2537.12 132.02 o
3 17 0 147.69 205.71 39.09 o
4 17 0 1588.79 1629.49 100.88 o
0 18 0 3063.40 3460.76 223.70 o
1 18 0 349.55 413.24 40.64 o
2 18 0 1026.36 1202.24 58.89 o
3 18 0 3571.95 3205.32 132.36 o
1 19 0 6727.49 6922.91 199.90 o
-8 1 1 710.61 1026.69 96.94 o
-7 1 1 1863.36 2108.91 95.78 o
-6 1 1 4116.26 4230.62 151.85 o
-5 1 1 1635.84 1758.46 90.18 o
-4 1 1 57422.89 60139.57 2102.46 o
-3 1 1 363.71 457.72 117.00 o
-2 1 1 116201.29 119527.09 1499.45 o
-1 1 1 13752.05 16395.04 314.60 o
0 1 1 36.89 56.84 16.48 o
1 1 1 52438.84 59114.88 1112.89 o
2 1 1 93110.84 96435.38 1308.06 o
3 1 1 7443.69 7610.58 259.62 o
4 1 1 102965.46 105380.30 1634.18 o
5 1 1 3302.76 3639.91 121.04 o
6 1 1 34404.96 35851.54 991.86 o
7 1 1 8450.30 9663.92 593.16 o
8 1 1 614.39 614.59 62.32 o
-8 2 1 38.99 66.23 32.88 o
-7 2 1 53.83 78.02 22.08 o
-6 2 1 2034.44 2163.22 106.71 o
-5 2 1 17.97 93.03 21.73 o
-4 2 1 1080.46 955.21 104.98 o
-3 2 1 2534.33 2372.87 146.06 o
-2 2 1 53.48 268.53 39.79 o
-1 2 1 154.16 160.40 28.20 o
0 2 1 9202.45 9714.96 302.95 o
1 2 1 10757.12 10204.81 287.70 o
2 2 1 5984.35 6354.31 208.04 o
3 2 1 19707.01 20646.80 483.59 o
4 2 1 3491.98 3538.19 217.35 o
5 2 1 15028.66 15250.75 288.14 o
6 2 1 12193.32 12662.33 296.82 o
7 2 1 879.42 745.54 67.04 o
8 2 1 9680.97 10323.63 450.68 o
-8 3 1 720.06 825.76 112.58 o
-7 3 1 7856.43 8798.98 250.87 o
-6 3 1 136.63 149.53 28.41 o
-5 3 1 8759.25 9334.33 214.09 o
-4 3 1 20614.02 19563.02 890.27 o
-3 3 1 182.71 466.27 63.10 o
-2 3 1 48946.63 48175.86 1209.74 o
-1 3 1 61041.21 63969.89 1372.92 o
0 3 1 3475.99 3518.86 197.87 o
1 3 1 174487.69 175024.02 5884.59 o
2 3 1 11973.35 10884.15 249.33 o
3 3 1 41445.63 44664.07 1006.10 o
4 3 1 44130.11 46887.11 1127.56 o
5 3 1 736.63 921.35 64.94 o
6 3 1 25887.21 28150.65 513.70 o
7 3 1 11065.00 12251.53 391.87 o
8 3 1 1128.63 1207.93 126.36 o
-8 4 1 404.26 526.54 73.15 o
-7 4 1 3004.68 3330.07 171.65 o
-6 4 1 10.20 11.46 31.11 o
-5 4 1 3422.08 3667.45 155.20 o
-4 4 1 2914.34 2610.64 337.86 o
-3 4 1 576.39 851.40 161.96 o
-2 4 1 12689.99 11602.69 410.09 o
-1 4 1 6034.84 6376.77 267.78 o
0 4 1 2017.26 2247.50 175.74 o
1 4 1 7727.32 8034.98 240.69 o
2 4 1 2879.29 2679.77 120.82 o
3 4 1 4143.18 4257.70 276.26 o
4 4 1 1362.86 1535.94 183.73 o
5 4 1 81.26 157.34 42.78 o
6 4 1 788.72 989.34 80.56 o
7 4 1 6.60 54.22 31.70 o
8 4 1 110.15 160.34 43.57 o
-8 5 1 759.19 866.61 106.77 o
-7 5 1 819.43 918.26 94.42 o
-6 5 1 821.97 1093.56 118.06 o
-5 5 1 6811.43 7258.41 236.79 o
-4 5 1 1284.15 1264.70 264.41 o
-3 5 1 7499.74 6954.75 476.97 o
-2 5 1 14949.91 14271.24 751.11 o
-1 5 1 833.31 1042.86 117.84 o
0 5 1 19750.11 19804.44 649.03 o
1 5 1 27848.49 27292.85 1148.58 o
2 5 1 3845.31 3666.64 183.45 o
3 5 1 29923.45 26346.73 1151.42 o
4 5 1 620.40 599.19 195.76 o
5 5 1 9420.04 9633.25 283.83 o
6 5 1 3626.07 3811.30 162.84 o
7 5 1 860.92 961.75 81.48 o
8 5 1 2437.58 2718.67 178.69 o
-8 6 1 6031.17 6814.36 417.51 o
-7 6 1 5588.95 4957.23 213.00 o
-6 6 1 10512.86 10930.18 586.70 o
-5 6 1 27978.52 26679.12 1222.44 o
-4 6 1 144.33 163.74 38.94 o
-3 6 1 56621.06 47963.16 2474.58 o
-2 6 1 30407.63 32027.75 1580.23 o
-1 6 1 29548.60 34681.70 1122.85 o
0 6 1 89849.45 88413.26 1939.91 o
1 6 1 4388.23 3643.21 234.95 o
2 6 1 57649.88 67065.07 1616.67 o
3 6 1 46258.12 45086.07 1662.42 o
4 6 1 4297.43 4084.27 187.04 o
5 6 1 30798.98 29464.09 1612.57 o
6 6 1 3627.22 3956.50 169.55 o
7 6 1 2633.69 2436.74 192.93 o
8 6 1 7733.94 7903.65 943.13 o
-8 7 1 26.90 40.61 27.23 o
-7 7 1 112.08 73.15 33.50 o
-6 7 1 19.93 27.57 55.00 o
-5 7 1 1318.97 1329.18 148.06 o
-4 7 1 145.88 168.21 41.93 o
-3 7 1 1741.11 1945.65 293.31 o
-2 7 1 1942.56 1758.98 185.01 o
-1 7 1 890.43 1038.29 137.48 o
0 7 1 2887.36 2783.94 260.39 o
1 7 1 635.93 506.05 90.45 o
2 7 1 1549.20 2014.27 242.83 o
3 7 1 1311.12 1078.84 208.25 o
4 7 1 171.71 248.11 43.35 o
5 7 1 30.37 115.21 40.77 o
6 7 1 161.69 213.97 44.65 o
7 7 1 1098.30 962.76 76.61 o
-7 8 1 2002.70 1913.78 120.22 o
-6 8 1 3135.71 3080.34 181.86 o
-5 8 1 67.62 186.00 53.62 o
-4 8 1 7558.70 6737.01 249.36 o
-3 8 1 8703.04 9028.15 614.21 o
-2 8 1 1544.90 1490.03 264.83 o
-1 8 1 29233.80 31722.18 1914.22 o
0 8 1 5889.52 4353.70 349.09 o
1 8 1 15970.61 15607.14 775.94 o
2 8 1 20654.20 20675.04 999.44 o
3 8 1 88.55 94.93 63.78 o
4 8 1 9516.81 7988.98 366.66 o
5 8 1 6295.12 5783.18 367.65 o
6 8 1 163.37 163.42 40.91 o
7 8 1 3532.29 3346.38 199.39 o
-7 9 1 99.17 123.59 28.55 o
-6 9 1 9278.80 8314.26 430.71 o
-5 9 1 6642.45 5857.70 263.64 o
-4 9 1 2734.60 2643.60 160.55 o
-3 9 1 16404.60 13600.32 954.34 o
-2 9 1 4780.09 5236.28 502.96 o
-1 9 1 4047.27 3395.34 337.60 o
0 9 1 26148.02 25372.30 1555.95 o
1 9 1 1051.01 851.30 136.35 o
2 9 1 9684.47 10692.30 725.60 o
3 9 1 9494.03 8641.81 334.87 o
4 9 1 1.20 70.51 41.41 o
5 9 1 4518.19 3679.23 339.31 o
6 9 1 2024.85 2162.15 125.76 o
7 9 1 25.75 111.69 35.39 o
-7 10 1 8489.02 7677.67 212.30 o
-6 10 1 39.23 91.33 36.00 o
-5 10 1 13547.46 12757.36 485.54 o
-4 10 1 9011.03 8813.08 401.40 o
-3 10 1 6598.78 5453.63 256.50 o
-2 10 1 28911.75 25761.22 812.15 o
-1 10 1 617.65 592.78 123.74 o
0 10 1 18590.42 17215.22 816.70 o
1 10 1 13991.12 12681.51 596.48 o
2 10 1 900.54 879.98 90.82 o
3 10 1 12430.12 10501.33 793.67 o
4 10 1 2371.99 2233.98 157.10 o
5 10 1 1822.76 1540.19 134.67 o
6 10 1 2959.74 2723.40 133.99 o
7 10 1 377.34 449.03 48.55 o
-7 11 1 10.85 75.63 24.76 o
-6 11 1 192.32 242.81 48.65 o
-5 11 1 400.07 445.73 83.93 o
-4 11 1 17.99 63.85 44.62 o
-3 11 1 957.77 923.96 105.99 o
-2 11 1 452.25 451.01 91.43 o
-1 11 1 101.86 168.17 49.41 o
0 11 1 1811.84 1724.12 153.83 o
1 11 1 1.26 59.05 38.83 o
2 11 1 843.12 717.46 117.06 o
3 11 1 497.40 481.00 78.75 o
4 11 1 358.64 381.37 58.44 o
5 11 1 964.09 995.07 105.90 o
6 11 1 26.67 135.66 43.26 o
7 11 1 584.51 470.88 75.64 o
-6 12 1 2628.28 2374.66 150.31 o
-5 12 1 86.92 160.53 44.39 o
-4 12 1 3382.56 3197.26 183.14 o
-3 12 1 8457.89 7895.90 294.00 o
-2 12 1 182.22 401.37 69.53 o
-1 12 1 17078.17 16798.81 525.02 o
0 12 1 12243.45 11950.29 560.69 o
1 12 1 2882.91 3293.78 209.05 o
2 12 1 19229.37 18394.80 622.76 o
3 12 1 4738.94 4639.13 275.61 o
4 12 1 5060.54 4777.53 223.19 o
5 12 1 13538.63 13219.68 468.81 o
6 12 1 446.26 455.17 52.23 o
-6 13 1 15115.19 14739.38 517.15 o
-5 13 1 3047.07 3193.93 195.18 o
-4 13 1 19623.44 20773.77 627.70 o
-3 13 1 16164.10 16942.14 706.83 o
-2 13 1 2814.06 2724.85 174.88 o
-1 13 1 18235.52 18760.88 596.52 o
0 13 1 4990.76 4966.74 322.75 o
1 13 1 5359.55 5905.63 264.82 o
2 13 1 9003.21 9456.32 367.58 o
3 13 1 581.18 442.37 83.59 o
4 13 1 1994.68 2116.68 120.55 o
5 13 1 3025.98 3351.07 196.50 o
6 13 1 19.36 79.74 24.17 o
-5 14 1 409.26 607.58 74.81 o
-4 14 1 18522.08 20147.83 574.24 o
-3 14 1 4914.17 5187.41 242.18 o
-2 14 1 8030.10 8118.34 390.61 o
-1 14 1 27906.04 29842.57 1711.25 o
0 14 1 1435.45 1711.78 122.54 o
1 14 1 21650.68 23398.12 570.55 o
2 14 1 19114.55 20706.54 712.68 o
3 14 1 650.49 754.89 90.19 o
4 14 1 22220.64 21921.96 924.23 o
5 14 1 2114.26 2433.09 142.74 o
-5 15 1 306.57 349.32 38.84 o
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-2 15 1 2238.99 2164.86 200.66 o
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0 15 1 3549.75 4064.20 185.30 o
1 15 1 15064.42 16144.24 425.84 o
2 15 1 11119.93 11909.77 487.27 o
3 15 1 454.58 608.35 123.41 o
4 15 1 7911.55 7801.65 210.69 o
5 15 1 3113.79 3075.58 124.17 o
-4 16 1 7.45 104.11 52.53 o
-3 16 1 2711.27 2795.29 115.92 o
-2 16 1 2128.28 2369.41 303.72 o
-1 16 1 1844.33 2017.47 128.00 o
0 16 1 2742.73 2805.97 122.51 o
1 16 1 210.30 281.24 55.56 o
2 16 1 741.46 841.07 162.83 o
3 16 1 254.77 316.37 50.31 o
4 16 1 237.83 253.41 43.83 o
-4 17 1 310.32 306.70 53.86 o
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-1 17 1 513.09 427.94 45.46 o
0 17 1 9214.47 9764.18 226.03 o
1 17 1 1639.04 1935.20 115.61 o
2 17 1 4495.38 4585.23 224.93 o
3 17 1 5801.75 5691.38 281.02 o
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0 18 1 201.03 209.63 28.23 o
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2 18 1 3863.07 3914.69 175.48 o
3 18 1 2083.80 2293.37 100.00 o
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1 19 1 581.19 707.74 55.23 o
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3 0 2 17.48 20.48 21.86 o
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5 0 2 1295.01 1419.84 104.82 o
6 0 2 2821.65 3051.71 191.80 o
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8 0 2 4576.04 4967.56 253.53 o
-8 1 2 668.16 959.23 92.64 o
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-6 1 2 4063.00 4184.29 197.57 o
-5 1 2 9714.25 10327.07 218.50 o
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-3 1 2 948.57 1094.49 92.93 o
-2 1 2 34190.82 36372.86 565.11 o
-1 1 2 15374.30 17224.47 285.97 o
0 1 2 8206.53 8906.90 183.08 o
1 1 2 35721.22 36509.95 770.24 o
2 1 2 884.85 761.87 65.88 o
3 1 2 15712.43 15635.00 618.79 o
4 1 2 6192.24 5898.56 266.04 o
5 1 2 1599.67 1753.99 94.21 o
6 1 2 3957.72 4347.00 162.15 o
7 1 2 2.65 41.44 25.94 o
8 1 2 927.88 1333.38 89.66 o
-8 2 2 584.22 618.13 77.32 o
-7 2 2 107.33 288.90 45.01 o
-6 2 2 91.91 184.11 34.34 o
-5 2 2 3.42 188.27 37.50 o
-4 2 2 2177.14 2064.37 259.18 o
-3 2 2 2953.86 3035.75 229.02 o
-2 2 2 2655.32 3051.49 238.50 o
-1 2 2 21113.49 22482.81 1339.60 o
0 2 2 7053.61 7043.38 197.51 o
1 2 2 1505.97 1677.89 96.33 o
2 2 2 4870.16 4261.76 165.53 o
3 2 2 527.11 636.17 85.00 o
4 2 2 6852.53 6718.42 351.45 o
5 2 2 4472.45 4770.19 145.29 o
6 2 2 722.82 882.67 99.76 o
7 2 2 5298.31 5891.23 199.68 o
8 2 2 7.05 78.44 29.08 o
-8 3 2 230.96 239.37 46.16 o
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-5 3 2 25.67 127.12 31.09 o
-4 3 2 480.95 379.73 124.02 o
-3 3 2 1991.42 2323.97 135.00 o
-2 3 2 373.65 420.46 59.24 o
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