#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:00:21 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181900 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/00/2240024.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_2240024 _cell_angle_alpha 90.000 _cell_angle_beta 98.867 _cell_angle_gamma 90.000 _cell_length_a 29.0942 _cell_length_b 4.9911 _cell_length_c 18.3118 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.8105 _cod_data_source_file wm5054Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Zn(NCS)2(4-(4-Chlorobenyl)pyridine)2 (TN320) in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.62 _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 2 0 0 7320.40 9550.91 232.94 o 4 0 0 18865.53 20934.78 171.87 o 6 0 0 541.91 622.23 94.17 o 8 0 0 12878.72 13933.57 114.86 o 10 0 0 68.56 -14.50 82.74 o 12 0 0 8485.87 8363.11 86.73 o 14 0 0 542.82 544.62 62.18 o 16 0 0 12215.88 11996.53 108.93 o 18 0 0 7934.38 8413.22 206.87 o 20 0 0 1281.37 1372.96 68.32 o 22 0 0 8887.40 9081.75 318.85 o 24 0 0 9.88 14.78 63.28 o 26 0 0 5328.54 5232.21 174.52 o 28 0 0 2307.56 2260.43 93.99 o 30 0 0 199.21 290.98 61.32 o 32 0 0 48.30 3.99 66.43 o 34 0 0 197.16 73.41 54.53 o 1 1 0 2040.89 1896.44 160.09 o 3 1 0 10708.70 10071.16 380.46 o 5 1 0 26752.79 26001.12 593.48 o 7 1 0 19751.24 20964.21 314.66 o 9 1 0 49.17 85.84 57.45 o 11 1 0 3157.15 3163.85 52.44 o 13 1 0 2.39 66.16 50.32 o 15 1 0 359.61 374.42 44.58 o 17 1 0 2696.16 2783.22 47.78 o 19 1 0 279.22 275.63 41.33 o 21 1 0 35.06 140.69 48.09 o 23 1 0 430.72 500.21 50.58 o 25 1 0 662.68 694.93 47.67 o 27 1 0 266.40 223.54 44.41 o 29 1 0 909.71 856.60 56.26 o 31 1 0 0.46 -15.20 54.48 o 33 1 0 294.36 161.44 56.92 o 0 2 0 80.13 108.19 104.47 o 2 2 0 8799.74 7957.78 104.73 o 4 2 0 70.21 154.82 67.74 o 6 2 0 2047.99 1875.37 59.54 o 8 2 0 2655.41 2597.82 62.23 o 10 2 0 11357.57 11566.17 162.98 o 12 2 0 3271.06 3315.02 93.76 o 14 2 0 13354.82 13221.27 123.23 o 16 2 0 8281.12 8210.77 81.22 o 18 2 0 1521.07 1616.28 48.66 o 20 2 0 451.34 483.54 45.52 o 22 2 0 2096.20 2281.46 62.63 o 24 2 0 3.32 -1.04 56.09 o 26 2 0 1468.64 1420.35 112.04 o 28 2 0 508.48 433.90 61.07 o 30 2 0 410.16 386.59 40.86 o 32 2 0 403.97 297.16 42.12 o 1 3 0 741.07 773.90 55.02 o 3 3 0 6401.34 5875.85 159.95 o 5 3 0 1252.06 1208.58 65.94 o 7 3 0 1318.92 1288.32 61.52 o 9 3 0 4621.50 4328.63 146.08 o 11 3 0 1015.19 967.18 50.06 o 13 3 0 593.60 706.22 49.02 o 15 3 0 709.96 561.09 48.52 o 17 3 0 571.57 633.25 63.37 o 19 3 0 2865.22 3068.69 162.78 o 21 3 0 2294.17 2311.93 202.92 o 23 3 0 678.50 820.16 106.00 o 25 3 0 793.08 924.92 95.55 o 27 3 0 24.90 67.40 44.39 o 29 3 0 9.27 66.67 41.94 o 0 4 0 2098.24 1897.30 128.26 o 2 4 0 963.15 1002.65 56.50 o 4 4 0 257.95 232.83 54.05 o 6 4 0 174.52 173.21 55.91 o 8 4 0 5.31 69.64 60.89 o 10 4 0 51.73 -11.66 65.06 o 12 4 0 159.59 168.30 44.02 o 14 4 0 168.48 192.73 45.46 o 16 4 0 44.74 94.88 43.76 o 18 4 0 2.22 98.43 39.35 o 20 4 0 205.66 200.72 47.29 o 22 4 0 70.18 83.34 44.96 o 24 4 0 9.91 -4.60 41.38 o 26 4 0 0.03 61.34 43.08 o 1 5 0 170.43 126.95 62.88 o 3 5 0 236.97 245.48 67.49 o 5 5 0 725.03 628.80 107.17 o 7 5 0 1711.97 1472.24 129.80 o 9 5 0 594.96 492.96 96.31 o 11 5 0 201.01 217.34 96.99 o 13 5 0 48.75 119.33 84.28 o 15 5 0 61.91 82.73 66.89 o 17 5 0 54.31 74.18 80.84 o 19 5 0 306.69 337.70 56.46 o 0 6 0 191.56 68.61 106.71 o 2 6 0 26.50 26.04 75.27 o 4 6 0 19.88 -9.97 86.90 o 6 6 0 155.98 147.04 77.83 o -35 1 1 91.92 24.16 40.48 o -33 1 1 78.16 48.79 55.25 o -31 1 1 361.89 288.64 47.83 o -29 1 1 95.53 89.29 45.18 o -27 1 1 578.71 581.90 44.83 o -25 1 1 209.29 156.94 45.94 o -23 1 1 5858.71 5958.63 252.96 o -21 1 1 1941.78 2004.76 77.98 o -19 1 1 1907.16 2093.31 55.76 o -17 1 1 62.45 89.10 47.09 o -15 1 1 434.15 342.95 52.08 o -13 1 1 18475.44 20358.32 202.87 o -11 1 1 7907.84 7295.89 58.85 o -9 1 1 10489.79 9908.41 65.82 o -7 1 1 5393.36 5859.82 74.24 o -5 1 1 14509.13 14615.73 280.67 o -3 1 1 661.88 555.43 90.33 o -1 1 1 3138.52 3269.46 123.82 o 1 1 1 4468.61 4820.92 210.18 o 3 1 1 72779.18 69996.79 4252.59 o 5 1 1 48493.64 50139.15 541.85 o 7 1 1 18033.04 16877.30 104.28 o 9 1 1 4565.39 4469.43 69.00 o 11 1 1 1991.50 1966.66 55.37 o 13 1 1 4994.77 5089.60 55.28 o 15 1 1 1493.44 1409.24 44.83 o 17 1 1 3507.26 3566.40 46.94 o 19 1 1 4823.63 4758.89 87.09 o 21 1 1 3661.33 3672.78 62.85 o 23 1 1 1377.03 1514.29 55.40 o 25 1 1 749.09 721.65 49.75 o 27 1 1 113.01 118.08 46.24 o 29 1 1 534.16 537.02 43.21 o 31 1 1 727.65 701.98 45.25 o 33 1 1 173.30 171.34 38.44 o -32 2 1 293.89 169.65 42.47 o -30 2 1 313.92 401.31 66.26 o -28 2 1 179.23 147.80 53.46 o -26 2 1 297.68 270.30 45.98 o -24 2 1 234.27 209.03 54.25 o -22 2 1 5.37 133.35 50.72 o -20 2 1 290.86 367.57 51.12 o -18 2 1 394.92 494.50 54.04 o -16 2 1 1219.49 1250.79 46.71 o -14 2 1 5952.28 6264.94 121.28 o -12 2 1 3205.49 3385.92 57.30 o -10 2 1 5932.96 5621.27 83.10 o -8 2 1 2781.19 2882.69 60.11 o -6 2 1 864.36 915.08 56.98 o -4 2 1 1324.70 978.82 72.29 o -2 2 1 1642.59 1380.92 64.36 o 0 2 1 631.18 625.17 82.88 o 2 2 1 4128.95 3349.38 86.52 o 4 2 1 233.63 286.56 83.80 o 6 2 1 3164.06 3247.29 81.30 o 8 2 1 7626.82 6733.81 75.13 o 10 2 1 2419.41 2425.63 55.56 o 12 2 1 5916.00 5800.85 55.60 o 14 2 1 2135.02 2054.67 53.98 o 16 2 1 497.76 510.37 45.51 o 18 2 1 362.68 380.60 43.72 o 20 2 1 18.77 87.35 46.24 o 22 2 1 26.74 6.29 56.08 o 24 2 1 1044.59 1173.85 44.18 o 26 2 1 295.21 372.72 51.11 o 28 2 1 469.31 535.41 44.02 o 30 2 1 333.97 355.75 39.36 o 32 2 1 82.53 -0.26 42.85 o -31 3 1 1.58 55.22 41.46 o -29 3 1 94.76 151.70 48.66 o -27 3 1 34.83 34.33 40.83 o -25 3 1 373.72 273.70 66.59 o -23 3 1 510.27 509.96 86.31 o -21 3 1 540.69 587.17 145.13 o -19 3 1 150.93 281.05 84.94 o -17 3 1 111.34 193.24 52.71 o -15 3 1 63.56 123.73 48.19 o -13 3 1 1208.43 1272.08 89.01 o -11 3 1 3300.74 3304.70 101.69 o -9 3 1 1364.25 1201.91 67.89 o -7 3 1 1304.91 1202.04 60.88 o -5 3 1 875.02 899.65 57.26 o -3 3 1 166.46 181.31 62.36 o -1 3 1 453.68 457.45 63.64 o 1 3 1 217.21 232.83 57.81 o 3 3 1 304.53 187.76 66.33 o 5 3 1 5867.89 5826.50 330.30 o 7 3 1 203.40 169.88 52.75 o 9 3 1 83.98 144.21 55.60 o 11 3 1 1.38 73.30 48.57 o 13 3 1 271.17 315.68 50.31 o 15 3 1 965.55 924.53 52.21 o 17 3 1 613.62 556.29 53.80 o 19 3 1 196.37 196.74 41.38 o 21 3 1 518.29 677.63 79.47 o 23 3 1 67.82 112.55 58.21 o 25 3 1 124.04 209.26 61.07 o 27 3 1 20.47 71.85 44.59 o 29 3 1 41.38 99.44 45.01 o -26 4 1 141.43 10.22 45.22 o -24 4 1 203.96 62.65 43.89 o -22 4 1 340.05 454.39 123.47 o -20 4 1 420.59 441.12 60.74 o -18 4 1 731.65 770.42 122.11 o -16 4 1 990.70 1153.90 158.19 o -14 4 1 629.12 533.25 103.87 o -12 4 1 803.00 779.03 80.72 o -10 4 1 213.99 171.93 64.08 o -8 4 1 346.63 379.63 129.08 o -6 4 1 1005.64 1059.40 67.83 o -4 4 1 1924.58 1707.89 65.83 o -2 4 1 2913.73 2947.92 66.42 o 0 4 1 2911.84 3101.02 88.85 o 2 4 1 1475.30 1421.66 67.12 o 4 4 1 1107.94 1018.47 67.63 o 6 4 1 961.83 989.14 68.46 o 8 4 1 572.15 522.20 58.11 o 10 4 1 476.21 524.02 56.68 o 12 4 1 495.10 532.78 50.43 o 14 4 1 1081.76 983.35 55.56 o 16 4 1 1281.75 1418.96 83.13 o 18 4 1 483.15 458.05 47.48 o 20 4 1 276.90 260.95 40.39 o 22 4 1 314.31 422.15 55.37 o 24 4 1 223.12 207.98 65.76 o 26 4 1 214.44 226.50 87.64 o -19 5 1 19.91 79.29 59.08 o -17 5 1 186.02 174.49 58.87 o -15 5 1 5.77 44.87 77.54 o -13 5 1 168.22 134.24 69.55 o -11 5 1 0.29 29.22 70.59 o -9 5 1 0.20 52.93 74.52 o -7 5 1 128.62 109.65 72.70 o -5 5 1 17.61 47.51 72.57 o -3 5 1 108.06 67.33 60.23 o -1 5 1 188.39 204.22 53.20 o 1 5 1 0.35 89.86 54.10 o 3 5 1 1.94 -12.78 54.20 o 5 5 1 8.10 18.51 59.29 o 7 5 1 2.51 33.38 60.64 o 9 5 1 625.98 482.43 68.49 o 11 5 1 77.70 121.94 58.28 o 13 5 1 272.09 335.80 66.59 o 15 5 1 7.52 33.83 66.54 o 17 5 1 51.21 215.44 96.15 o 19 5 1 1.19 47.98 70.74 o -8 6 1 12.56 41.34 110.56 o -6 6 1 37.29 23.41 87.69 o -4 6 1 187.38 83.51 74.45 o -2 6 1 253.10 183.99 73.69 o 0 6 1 167.63 154.36 100.04 o 2 6 1 96.27 148.93 82.34 o 4 6 1 30.18 101.98 77.35 o 6 6 1 63.92 70.69 77.85 o -34 0 2 345.49 203.30 113.98 o -32 0 2 20.25 39.48 54.92 o -30 0 2 109.57 203.67 64.38 o -28 0 2 418.87 628.37 63.36 o -26 0 2 681.40 731.98 83.53 o -24 0 2 7552.82 7577.20 430.78 o -22 0 2 8.63 60.59 82.45 o -20 0 2 12389.03 13009.52 144.46 o -18 0 2 8933.71 9337.15 157.01 o -16 0 2 1066.19 1266.29 60.74 o -14 0 2 6386.98 7077.90 148.79 o -12 0 2 22.24 103.11 72.42 o -10 0 2 1218.31 1128.10 82.55 o -8 0 2 74811.55 83014.73 256.43 o -6 0 2 24765.76 28254.74 235.48 o -4 0 2 5618.92 6986.44 156.73 o -2 0 2 21789.22 24824.36 236.70 o 2 0 2 50352.88 53487.90 416.27 o 4 0 2 7614.88 8170.54 172.53 o 6 0 2 43.45 148.54 135.72 o 8 0 2 38207.88 37467.47 601.83 o 10 0 2 23160.23 23416.63 481.07 o 12 0 2 583.38 631.66 64.93 o 14 0 2 983.39 1194.49 61.72 o 16 0 2 1241.23 1347.55 63.50 o 18 0 2 412.57 485.78 81.65 o 20 0 2 7341.33 7574.05 80.89 o 22 0 2 10831.99 11400.66 177.64 o 24 0 2 795.25 902.71 107.30 o 26 0 2 2349.90 2306.14 69.46 o 28 0 2 468.16 483.24 56.34 o 30 0 2 10.58 120.66 66.57 o 32 0 2 328.31 264.53 66.43 o 34 0 2 318.07 275.82 105.57 o -35 1 2 49.23 110.44 41.06 o -33 1 2 4.66 57.78 37.51 o -31 1 2 862.27 830.38 71.73 o -29 1 2 616.46 564.11 44.48 o -27 1 2 99.68 158.41 93.64 o -25 1 2 995.12 1027.17 51.91 o -23 1 2 363.01 422.81 48.17 o -21 1 2 1216.03 1249.62 45.95 o -19 1 2 784.44 802.26 46.89 o -17 1 2 1139.58 1256.11 46.18 o -15 1 2 1440.28 1779.79 46.28 o -13 1 2 10274.63 11357.02 111.73 o -11 1 2 132.96 87.93 55.38 o -9 1 2 9459.17 10170.12 141.87 o -7 1 2 52059.54 54600.06 1848.50 o -5 1 2 26741.04 27964.50 499.45 o -3 1 2 7603.70 8192.71 184.12 o -1 1 2 2426.68 2244.94 228.71 o 3 1 2 64.78 44.28 104.40 o 5 1 2 619.14 549.35 89.96 o 7 1 2 12884.97 12878.96 177.41 o 9 1 2 6806.22 6297.39 95.15 o 11 1 2 135.53 178.93 51.04 o 13 1 2 73.48 121.78 45.52 o 15 1 2 9175.17 9369.10 87.08 o 17 1 2 1441.44 1689.25 45.00 o 19 1 2 85.54 206.27 42.79 o 21 1 2 2208.56 2138.35 48.23 o 23 1 2 520.32 505.86 40.71 o 25 1 2 32.16 113.89 38.48 o 27 1 2 485.96 495.16 42.17 o 29 1 2 1.62 76.36 50.17 o 31 1 2 304.67 284.44 76.28 o 33 1 2 94.55 125.72 65.82 o -32 2 2 293.90 240.76 43.26 o -30 2 2 1.34 61.52 39.41 o -28 2 2 584.40 550.18 106.96 o -26 2 2 355.62 398.46 50.14 o -24 2 2 287.29 313.00 63.42 o -22 2 2 2588.63 2689.45 245.34 o -20 2 2 645.67 747.70 50.03 o -18 2 2 2231.92 2150.38 78.29 o -16 2 2 2944.14 2892.20 139.49 o -14 2 2 46.05 1.94 50.09 o -12 2 2 5098.23 5627.03 124.49 o -10 2 2 17828.54 17415.16 151.49 o -8 2 2 10567.01 10858.19 133.27 o -6 2 2 17702.74 16354.37 83.62 o -4 2 2 4613.55 3518.42 82.10 o -2 2 2 3204.80 2892.05 142.86 o 0 2 2 12.29 50.93 103.54 o 2 2 2 83.11 145.49 124.55 o 4 2 2 120.77 92.36 133.28 o 6 2 2 13915.39 13436.19 490.80 o 8 2 2 21412.58 20181.97 269.97 o 10 2 2 983.56 989.49 64.98 o 12 2 2 14505.74 14772.66 184.21 o 14 2 2 251.30 441.49 44.68 o 16 2 2 135.33 187.02 47.29 o 18 2 2 5887.72 5862.31 120.76 o 20 2 2 1042.09 1038.48 46.61 o 22 2 2 210.01 193.16 46.09 o 24 2 2 388.26 470.69 37.83 o 26 2 2 2.72 19.88 35.77 o 28 2 2 10.06 62.76 33.16 o 30 2 2 154.77 196.47 42.62 o 32 2 2 29.23 -26.22 38.59 o -31 3 2 10.24 29.52 60.42 o -29 3 2 152.36 69.96 45.38 o -27 3 2 347.72 436.72 74.78 o -25 3 2 285.83 369.37 92.57 o -23 3 2 959.39 827.98 144.35 o -21 3 2 1290.70 1295.44 168.66 o -19 3 2 196.96 257.03 53.51 o -17 3 2 2063.64 1993.97 188.55 o -15 3 2 4972.34 5380.34 389.90 o -13 3 2 391.10 438.89 54.78 o -11 3 2 3164.01 2980.68 201.46 o -9 3 2 244.28 269.31 65.94 o -7 3 2 56.73 70.97 65.74 o -5 3 2 522.64 502.92 70.49 o -3 3 2 1599.99 1442.26 99.22 o -1 3 2 2826.99 2764.88 78.77 o 1 3 2 7988.11 7519.69 172.55 o 3 3 2 2189.35 1857.47 97.73 o 5 3 2 2434.21 2461.93 122.66 o 7 3 2 3442.57 2998.76 89.32 o 9 3 2 327.68 267.85 53.99 o 11 3 2 8332.15 8839.71 159.31 o 13 3 2 4859.06 4557.59 96.99 o 15 3 2 365.69 335.66 46.17 o 17 3 2 238.00 351.59 41.63 o 19 3 2 777.84 782.93 42.56 o 21 3 2 127.63 113.52 38.32 o 23 3 2 419.38 395.15 40.38 o 25 3 2 288.64 280.25 48.47 o 27 3 2 96.35 95.93 34.75 o 29 3 2 260.59 211.83 74.82 o -26 4 2 7.88 34.62 44.25 o -24 4 2 3.65 20.64 44.51 o -22 4 2 0.77 36.01 69.16 o -20 4 2 43.70 43.95 45.93 o -18 4 2 105.28 144.38 49.23 o -16 4 2 0.19 16.33 57.46 o -14 4 2 88.18 109.79 58.75 o -12 4 2 228.88 249.79 60.05 o -10 4 2 126.39 128.10 59.60 o -8 4 2 377.56 315.35 56.83 o -6 4 2 423.32 438.58 58.21 o -4 4 2 98.48 120.35 56.40 o -2 4 2 3.25 61.97 58.88 o 0 4 2 1.78 70.02 53.89 o 2 4 2 2.34 -20.76 70.60 o 4 4 2 75.47 158.43 79.08 o 6 4 2 0.44 34.62 72.52 o 8 4 2 285.20 291.87 66.34 o 10 4 2 1251.93 1148.37 62.07 o 12 4 2 768.89 721.65 61.35 o 14 4 2 114.96 174.69 47.95 o 16 4 2 376.14 391.82 50.51 o 18 4 2 365.18 444.08 51.22 o 20 4 2 69.99 34.55 41.82 o 22 4 2 177.14 138.53 50.74 o 24 4 2 64.45 48.06 35.88 o 26 4 2 68.83 112.31 61.31 o -19 5 2 194.40 196.45 58.95 o -17 5 2 330.34 285.07 57.82 o -15 5 2 245.99 272.27 63.77 o -13 5 2 532.14 487.08 225.28 o -11 5 2 129.10 119.61 66.64 o -9 5 2 86.48 96.39 69.40 o -7 5 2 624.60 577.49 73.25 o -5 5 2 706.85 690.84 65.14 o -3 5 2 490.00 506.97 53.76 o -1 5 2 590.13 604.50 58.98 o 1 5 2 1020.69 1089.97 67.25 o 3 5 2 886.87 843.10 58.71 o 5 5 2 240.28 210.64 67.49 o 7 5 2 20.87 62.26 63.83 o 9 5 2 196.65 248.51 71.17 o 11 5 2 123.46 235.11 128.76 o 13 5 2 64.74 188.08 99.57 o 15 5 2 264.58 195.25 105.62 o 17 5 2 78.33 46.00 69.06 o 19 5 2 130.34 220.08 57.38 o -6 6 2 10.95 51.56 68.98 o -4 6 2 23.60 21.93 67.96 o -2 6 2 11.76 -3.57 86.11 o 0 6 2 125.50 134.87 87.48 o 2 6 2 277.75 211.17 80.24 o 4 6 2 29.77 127.22 78.44 o 6 6 2 25.24 99.43 88.47 o -35 1 3 17.49 80.40 55.63 o -33 1 3 243.41 261.04 44.64 o -31 1 3 724.07 599.26 42.99 o -29 1 3 807.08 861.28 43.50 o -27 1 3 1093.94 1258.32 116.51 o -25 1 3 153.99 181.79 39.95 o -23 1 3 236.21 195.69 45.10 o -21 1 3 1871.06 2018.68 58.77 o -19 1 3 4368.50 4660.07 148.17 o -17 1 3 7821.98 7608.31 199.80 o -15 1 3 14540.46 15484.27 345.52 o -13 1 3 4254.06 4689.76 117.58 o -11 1 3 8065.78 8595.03 134.21 o -9 1 3 11643.00 12566.81 203.77 o -7 1 3 4970.20 5766.84 143.71 o -5 1 3 28628.50 28609.97 538.51 o -3 1 3 25688.72 27123.13 476.41 o -1 1 3 104727.98 105197.02 391.54 o 1 1 3 5443.62 4800.46 346.10 o 3 1 3 3421.73 3391.58 293.24 o 5 1 3 1518.69 1335.18 85.31 o 7 1 3 520.90 390.37 74.66 o 9 1 3 501.65 508.38 58.50 o 11 1 3 17528.48 16426.58 240.36 o 13 1 3 6137.26 5305.96 82.48 o 15 1 3 9961.16 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