#------------------------------------------------------------------------------ #$Date: 2021-05-18 09:47:04 +0300 (Tue, 18 May 2021) $ #$Revision: 265292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022379.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_2022379 _cell_angle_alpha 90.000 _cell_angle_beta 92.643 _cell_angle_gamma 90.000 _cell_length_a 8.4557 _cell_length_b 7.0530 _cell_length_c 18.0521 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.6862 _cod_data_source_file zo30043sup3.hkl _cod_data_source_block 3 _shelx_title ' hbs-rs-266b_mo_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.32 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4987.73 4961.03 49.25 o 4 0 0 7729.64 8512.40 88.54 o 6 0 0 2579.33 2534.65 43.39 o 8 0 0 1534.73 1485.85 27.42 o 10 0 0 1562.03 1734.84 44.89 o 1 1 0 34.91 12.43 3.05 o 2 1 0 1243.38 1093.28 10.01 o 3 1 0 3481.13 3770.64 36.37 o 5 1 0 1831.80 2010.55 20.18 o 6 1 0 1358.65 1208.87 10.49 o 7 1 0 520.46 478.50 9.17 o 8 1 0 305.36 289.29 9.11 o 9 1 0 3.37 7.26 4.79 o 10 1 0 847.30 909.44 26.65 o 11 1 0 23.05 11.50 7.80 o 0 2 0 9123.40 8746.88 168.15 o 1 2 0 1421.87 1543.70 19.34 o 2 2 0 4393.67 5110.96 88.42 o 4 2 0 3986.31 4289.06 75.68 o 5 2 0 408.17 405.44 8.74 o 6 2 0 2106.41 2180.26 62.25 o 7 2 0 53.46 51.64 4.21 o 8 2 0 351.40 354.26 16.78 o 9 2 0 244.89 272.67 27.16 o 10 2 0 334.90 365.94 22.48 o 11 2 0 235.58 240.88 17.56 o 1 3 0 13673.64 13281.62 260.71 o 2 3 0 1.99 3.54 1.45 o 3 3 0 2104.94 2230.31 43.89 o 4 3 0 5.60 8.44 1.69 o 5 3 0 3853.11 3846.35 106.70 o 6 3 0 90.47 100.57 5.47 o 7 3 0 869.25 941.52 48.60 o 8 3 0 1.50 10.93 4.45 o 9 3 0 332.62 310.32 22.13 o 10 3 0 5.68 8.88 9.51 o 11 3 0 290.25 302.03 27.32 o 0 4 0 532.21 456.58 15.26 o 1 4 0 203.18 188.96 7.49 o 2 4 0 603.50 601.07 16.51 o 3 4 0 171.89 159.06 5.66 o 4 4 0 9.24 21.67 3.06 o 5 4 0 126.65 99.66 6.34 o 6 4 0 101.79 97.66 5.57 o 7 4 0 124.01 122.47 8.18 o 8 4 0 20.72 20.56 5.26 o 9 4 0 579.39 529.64 42.96 o 10 4 0 13.91 16.13 13.24 o 1 5 0 3668.22 3952.86 67.82 o 2 5 0 420.10 383.47 9.58 o 3 5 0 2710.39 2592.24 62.47 o 4 5 0 18.35 14.96 4.31 o 5 5 0 708.39 689.30 21.61 o 6 5 0 410.08 460.63 34.97 o 7 5 0 808.18 754.06 28.58 o 8 5 0 37.10 50.51 8.07 o 9 5 0 171.98 142.84 13.02 o 10 5 0 117.45 209.32 36.57 o 0 6 0 8153.51 8383.88 102.61 o 1 6 0 233.55 241.01 11.52 o 2 6 0 634.78 675.34 17.17 o 3 6 0 24.16 25.00 4.91 o 4 6 0 1699.41 1805.36 53.32 o 5 6 0 50.51 56.87 6.95 o 6 6 0 603.73 638.21 30.17 o 7 6 0 158.66 124.60 12.10 o 8 6 0 194.73 169.01 16.19 o 9 6 0 104.94 83.94 12.92 o 1 7 0 166.03 152.31 9.43 o 2 7 0 60.64 51.04 8.93 o 3 7 0 81.58 94.43 9.00 o 4 7 0 23.37 34.50 5.39 o 5 7 0 3.06 16.47 5.85 o 6 7 0 138.99 162.29 16.19 o 7 7 0 5.06 14.25 9.13 o 8 7 0 10.78 20.31 26.72 o 0 8 0 1118.52 1261.34 39.62 o 1 8 0 18.51 17.63 6.05 o 2 8 0 554.19 645.58 20.46 o 3 8 0 0.59 -1.47 5.41 o 4 8 0 676.14 732.75 21.86 o 5 8 0 11.89 -0.60 6.30 o 6 8 0 500.00 458.42 27.77 o 7 8 0 1.41 3.52 15.11 o 1 9 0 374.85 500.49 19.82 o 2 9 0 14.03 15.88 6.83 o 3 9 0 53.27 77.53 9.53 o 4 9 0 0.41 -2.14 7.32 o -11 0 1 411.96 477.72 36.59 o -9 0 1 1345.27 1434.48 37.94 o -7 0 1 1999.14 1843.02 19.13 o -5 0 1 2614.54 2715.47 32.21 o -3 0 1 2626.05 3428.17 24.40 o 1 0 1 1110.59 339.54 313.83 o 5 0 1 532.23 545.62 8.97 o 7 0 1 1374.13 1322.28 34.93 o 9 0 1 124.96 112.11 14.58 o 11 0 1 132.43 115.28 19.96 o -11 1 1 108.18 98.40 10.42 o -10 1 1 141.64 162.66 12.25 o -9 1 1 751.89 779.51 23.46 o -8 1 1 399.18 361.48 10.54 o -7 1 1 722.98 782.45 12.14 o -6 1 1 183.84 152.88 4.92 o -5 1 1 542.65 519.69 9.87 o -4 1 1 132.10 103.08 2.75 o -3 1 1 21277.49 24022.62 266.54 o -2 1 1 6645.14 6842.30 494.23 o -1 1 1 5382.33 5149.59 194.18 o 1 1 1 8872.55 10158.99 704.03 o 2 1 1 526.99 535.76 4.38 o 3 1 1 2942.48 2963.84 30.67 o 5 1 1 3571.44 3681.24 36.93 o 6 1 1 181.18 151.14 3.23 o 7 1 1 3018.13 2711.31 139.74 o 8 1 1 2.31 5.37 3.49 o 9 1 1 1415.90 1526.88 46.81 o 10 1 1 83.88 94.63 11.25 o 11 1 1 476.54 485.84 21.27 o -11 2 1 252.30 327.57 32.32 o -10 2 1 229.84 266.82 23.29 o -9 2 1 690.18 653.59 38.31 o -8 2 1 1039.92 1088.94 46.35 o -7 2 1 610.40 587.59 24.32 o -6 2 1 1588.13 1745.51 59.70 o -5 2 1 13.85 20.41 2.23 o -4 2 1 3287.73 3478.20 50.69 o -3 2 1 885.63 1061.86 16.76 o -2 2 1 3747.92 3488.81 71.63 o -1 2 1 1022.63 869.67 18.90 o 0 2 1 4956.85 5460.46 67.60 o 1 2 1 601.33 733.33 7.93 o 2 2 1 4536.90 5002.73 72.73 o 3 2 1 339.67 371.69 6.67 o 4 2 1 7634.75 7697.96 122.91 o 5 2 1 35.23 25.43 2.54 o 6 2 1 2227.47 2078.81 48.87 o 7 2 1 778.86 712.90 27.39 o 8 2 1 1507.25 1518.51 81.36 o 9 2 1 11.59 11.65 6.82 o 10 2 1 618.87 651.33 44.06 o 11 2 1 163.83 158.83 16.72 o -11 3 1 0.41 5.06 14.05 o -10 3 1 765.99 808.41 33.43 o -9 3 1 55.99 67.58 12.39 o -8 3 1 337.15 322.26 21.82 o -7 3 1 282.97 316.42 16.37 o -6 3 1 4947.30 4618.50 153.65 o -5 3 1 149.61 178.42 4.42 o -4 3 1 322.61 292.26 7.85 o -3 3 1 344.82 366.24 9.84 o -2 3 1 5510.83 5575.90 151.10 o -1 3 1 299.78 304.03 6.14 o 1 3 1 995.60 1293.45 17.48 o 2 3 1 339.34 361.88 7.85 o 3 3 1 485.09 585.75 14.65 o 4 3 1 21.51 40.19 2.52 o 5 3 1 362.79 376.78 9.87 o 6 3 1 135.71 100.12 3.95 o 7 3 1 412.00 427.49 21.99 o 8 3 1 90.22 86.26 7.29 o 9 3 1 89.26 104.58 15.87 o 10 3 1 77.77 78.63 12.48 o 11 3 1 17.37 15.33 11.40 o -10 4 1 315.79 332.16 38.93 o -9 4 1 54.63 59.20 8.86 o -8 4 1 428.86 380.95 19.53 o -7 4 1 172.89 157.47 10.08 o -6 4 1 1165.54 1073.61 20.11 o -5 4 1 299.06 266.46 10.47 o -4 4 1 4577.77 4200.14 200.45 o -3 4 1 81.72 113.98 4.77 o -2 4 1 4661.38 4441.88 32.84 o -1 4 1 101.92 71.49 4.95 o 0 4 1 5145.56 5231.51 115.08 o 2 4 1 3758.05 3769.82 52.79 o 3 4 1 1.06 2.43 2.84 o 4 4 1 5917.79 6149.45 262.73 o 5 4 1 51.24 35.09 5.67 o 6 4 1 1806.28 1812.18 58.28 o 7 4 1 257.75 283.82 16.98 o 8 4 1 1510.14 1533.97 106.77 o 9 4 1 8.55 5.17 5.55 o 10 4 1 827.37 956.91 43.54 o -10 5 1 308.36 416.76 48.30 o -9 5 1 225.58 197.58 16.52 o -8 5 1 746.15 645.50 27.66 o -7 5 1 107.68 101.04 10.13 o -6 5 1 431.58 412.25 23.84 o -5 5 1 6.29 14.57 4.74 o -4 5 1 7.91 17.35 4.61 o -3 5 1 1459.01 1469.48 47.49 o -2 5 1 891.98 894.48 19.25 o -1 5 1 1363.24 1442.65 50.07 o 0 5 1 348.04 338.35 11.92 o 1 5 1 907.82 948.55 19.49 o 2 5 1 165.36 207.73 7.24 o 3 5 1 198.50 179.30 9.61 o 4 5 1 15.18 16.40 5.18 o 5 5 1 540.59 571.37 17.31 o 6 5 1 790.25 786.19 32.18 o 7 5 1 417.12 343.94 19.64 o 8 5 1 33.84 39.18 8.33 o 9 5 1 276.87 281.37 35.05 o -9 6 1 200.13 140.80 16.53 o -8 6 1 21.64 24.67 8.20 o -7 6 1 290.55 301.35 23.16 o -6 6 1 114.35 110.88 16.69 o -5 6 1 609.36 578.24 21.12 o -4 6 1 198.81 245.58 12.36 o -3 6 1 13.38 14.32 5.86 o -2 6 1 1152.89 1255.02 49.54 o -1 6 1 608.02 666.52 18.70 o 0 6 1 1695.56 1812.75 30.32 o 1 6 1 27.73 31.69 4.54 o 2 6 1 145.46 178.16 9.15 o 3 6 1 167.82 155.17 8.70 o 4 6 1 176.93 190.18 9.86 o 5 6 1 8.08 13.18 4.62 o 6 6 1 226.98 222.52 11.16 o 7 6 1 150.20 160.39 13.64 o 8 6 1 369.39 318.50 21.36 o 9 6 1 22.10 26.32 9.59 o -9 7 1 160.43 127.39 28.41 o -8 7 1 0.45 0.80 9.77 o -7 7 1 273.77 231.18 19.59 o -6 7 1 0.11 7.51 5.32 o -5 7 1 337.14 370.51 22.64 o -4 7 1 4.75 22.01 6.73 o -3 7 1 1764.39 2009.82 88.56 o -2 7 1 0.13 10.81 5.63 o -1 7 1 361.05 414.92 17.79 o 0 7 1 0.04 4.15 4.47 o 1 7 1 1324.70 1451.56 27.80 o 2 7 1 16.83 23.42 5.06 o 3 7 1 1185.18 1326.82 24.36 o 4 7 1 19.74 15.25 4.69 o 5 7 1 985.87 1025.42 33.67 o 6 7 1 0.00 9.92 7.29 o 7 7 1 606.56 532.01 28.39 o 8 7 1 2.64 -1.34 10.39 o -7 8 1 151.00 140.98 29.71 o -6 8 1 2.42 3.09 9.30 o -5 8 1 142.30 133.61 13.36 o -4 8 1 42.09 29.08 8.94 o -3 8 1 148.59 150.87 11.97 o -2 8 1 57.94 95.54 9.09 o -1 8 1 46.24 54.08 7.44 o 0 8 1 59.69 71.55 8.01 o 1 8 1 56.99 55.49 7.16 o 2 8 1 87.18 142.55 10.54 o 3 8 1 15.67 34.15 6.66 o 4 8 1 102.57 162.13 11.21 o 5 8 1 8.23 1.26 6.42 o 6 8 1 11.05 18.21 10.05 o 7 8 1 139.94 110.58 35.71 o -4 9 1 1.14 -1.03 7.79 o -3 9 1 253.63 265.52 17.76 o -2 9 1 142.80 177.77 12.63 o -1 9 1 125.36 126.96 10.91 o 0 9 1 5.57 2.17 9.97 o 1 9 1 324.53 343.04 16.56 o 2 9 1 12.52 16.71 6.60 o 3 9 1 243.24 230.51 14.15 o 4 9 1 5.51 8.09 6.62 o -10 0 2 186.00 209.94 16.66 o -8 0 2 44.33 62.21 5.62 o -6 0 2 2953.74 3195.40 31.63 o -4 0 2 8044.24 8518.74 102.34 o -2 0 2 27243.19 31948.09 85.19 o 0 0 2 8175.01 9089.70 258.84 o 4 0 2 4837.82 4633.73 31.51 o 6 0 2 4168.55 3782.30 60.54 o 8 0 2 3704.55 3763.61 253.60 o 10 0 2 686.48 646.38 60.12 o -11 1 2 25.12 40.39 10.25 o -10 1 2 1407.71 1486.36 33.67 o -9 1 2 102.37 99.67 6.26 o -8 1 2 1320.78 1313.06 20.24 o -7 1 2 505.44 516.22 10.51 o -6 1 2 1358.78 1258.84 19.00 o -5 1 2 1637.78 1826.47 16.75 o -4 1 2 3791.28 3904.62 52.68 o -2 1 2 17875.75 19776.78 243.07 o -1 1 2 1015.52 933.81 84.78 o 0 1 2 8114.91 8424.69 527.93 o 1 1 2 15402.11 16197.44 208.26 o 2 1 2 4069.38 4143.12 41.43 o 3 1 2 1101.93 1174.45 12.86 o 4 1 2 91.51 129.92 3.72 o 5 1 2 2370.04 2515.51 32.27 o 6 1 2 10.12 36.81 2.73 o 7 1 2 28.55 14.37 4.76 o 8 1 2 1.57 3.40 4.28 o 9 1 2 182.24 214.91 16.64 o 10 1 2 5.89 11.71 8.36 o 11 1 2 130.89 123.05 13.20 o -11 2 2 81.90 82.33 13.75 o -10 2 2 144.75 167.44 16.34 o -9 2 2 573.06 529.44 30.98 o -8 2 2 77.31 95.88 5.95 o -7 2 2 226.97 239.86 9.05 o -6 2 2 1918.18 2133.69 60.06 o -5 2 2 4985.48 5110.89 118.70 o -4 2 2 2636.21 2764.05 49.14 o -3 2 2 1292.31 972.46 15.50 o -2 2 2 692.61 806.28 15.86 o -1 2 2 1417.39 1373.07 22.32 o 0 2 2 3644.67 3978.90 41.90 o 2 2 2 3565.07 3863.99 50.59 o 3 2 2 81.07 88.71 2.64 o 4 2 2 3237.35 3224.09 57.53 o 5 2 2 95.55 126.42 4.80 o 6 2 2 1777.77 1504.72 91.31 o 7 2 2 243.50 229.65 12.40 o 8 2 2 209.51 194.53 9.24 o 9 2 2 2.26 11.77 7.44 o 10 2 2 437.57 484.01 30.15 o 11 2 2 122.54 103.54 22.43 o -11 3 2 5.25 4.62 20.70 o -10 3 2 1.34 -2.78 7.32 o -9 3 2 538.49 540.76 47.54 o -8 3 2 93.25 89.28 7.94 o -7 3 2 938.42 1065.93 54.76 o -6 3 2 513.32 495.15 31.06 o -5 3 2 3757.90 3279.72 59.98 o -4 3 2 118.46 119.30 5.43 o -3 3 2 5505.25 5547.79 41.46 o -2 3 2 266.69 232.53 5.15 o -1 3 2 4418.88 4088.95 40.65 o 0 3 2 1.42 9.27 1.52 o 1 3 2 7372.75 7658.59 103.11 o 2 3 2 112.24 152.85 5.15 o 3 3 2 3425.21 3494.14 67.59 o 4 3 2 5.97 6.64 1.53 o 5 3 2 2977.99 2903.27 81.04 o 6 3 2 0.64 1.15 1.63 o 7 3 2 2429.82 2415.15 85.22 o 8 3 2 14.74 16.46 4.79 o 9 3 2 1226.39 1333.29 47.37 o 10 3 2 1.20 2.81 8.11 o 11 3 2 236.45 243.41 24.95 o -11 4 2 307.29 411.83 47.73 o -10 4 2 9.89 23.31 12.68 o -9 4 2 931.20 830.47 35.87 o -8 4 2 57.57 66.85 8.54 o -7 4 2 73.69 72.72 7.23 o -6 4 2 0.69 1.85 3.64 o -5 4 2 3120.53 3004.18 166.46 o -4 4 2 337.81 313.44 26.25 o -3 4 2 1908.72 1718.96 38.84 o -2 4 2 3.19 7.99 2.37 o -1 4 2 2485.34 2738.06 35.96 o 0 4 2 266.42 241.57 7.79 o 1 4 2 462.80 498.28 12.09 o 2 4 2 56.17 57.59 4.36 o 3 4 2 39.72 55.95 4.40 o 4 4 2 3.06 15.47 2.91 o 5 4 2 163.20 187.35 8.56 o 6 4 2 128.54 156.70 6.35 o 7 4 2 166.07 157.62 15.64 o 8 4 2 12.38 16.02 4.94 o 9 4 2 36.49 49.90 10.43 o 10 4 2 41.02 68.19 17.26 o -10 5 2 310.83 352.26 42.43 o -9 5 2 116.64 124.70 12.53 o -8 5 2 267.40 237.23 21.39 o -7 5 2 290.33 313.58 15.93 o -6 5 2 245.85 219.85 14.22 o -5 5 2 1104.63 1130.34 63.25 o -4 5 2 273.63 222.63 12.15 o -3 5 2 2649.95 2570.07 31.16 o -2 5 2 679.50 642.46 16.60 o -1 5 2 947.39 1090.37 24.54 o 0 5 2 1245.10 1163.93 21.18 o 1 5 2 4215.46 4178.30 61.38 o 2 5 2 389.20 390.09 11.63 o 3 5 2 492.35 507.03 18.63 o 4 5 2 2.84 4.09 2.97 o 5 5 2 2380.44 2449.14 89.10 o 6 5 2 9.56 7.99 3.22 o 7 5 2 590.60 578.10 30.68 o 8 5 2 0.54 -3.28 9.15 o 9 5 2 381.14 365.09 42.28 o -9 6 2 184.55 162.34 21.76 o -8 6 2 10.06 5.81 8.22 o -7 6 2 111.80 80.14 10.58 o -6 6 2 641.55 662.12 42.73 o -5 6 2 201.29 201.93 12.10 o -4 6 2 1099.48 964.55 38.68 o -3 6 2 43.85 49.68 6.82 o -2 6 2 1513.80 1525.99 82.65 o -1 6 2 872.17 853.65 23.67 o 0 6 2 872.58 962.63 22.22 o 1 6 2 696.03 705.69 17.05 o 2 6 2 807.76 885.67 17.96 o 3 6 2 4.12 11.54 3.79 o 4 6 2 1193.69 1359.26 32.18 o 5 6 2 0.18 7.52 3.79 o 6 6 2 618.16 606.89 29.50 o 7 6 2 0.72 10.08 6.74 o 8 6 2 504.07 501.41 30.01 o -8 7 2 194.22 192.44 22.73 o -7 7 2 5.38 11.20 8.87 o -6 7 2 416.75 382.08 19.56 o -5 7 2 16.14 8.12 6.77 o -4 7 2 973.73 940.63 41.79 o -3 7 2 165.79 153.68 12.27 o -2 7 2 987.96 994.80 41.06 o -1 7 2 66.53 62.20 7.55 o 0 7 2 208.63 248.46 12.90 o 1 7 2 128.73 149.81 9.81 o 2 7 2 145.39 165.31 9.11 o 3 7 2 70.74 75.04 6.43 o 4 7 2 35.53 38.94 5.65 o 5 7 2 3.40 2.46 4.74 o 6 7 2 40.74 46.95 9.51 o 7 7 2 84.81 77.41 11.35 o 8 7 2 3.67 -2.98 14.26 o -6 8 2 400.83 326.45 24.02 o -5 8 2 53.19 66.76 10.34 o -4 8 2 171.45 188.22 14.55 o -3 8 2 1.16 4.28 6.91 o -2 8 2 338.98 334.76 16.54 o -1 8 2 13.09 5.87 5.99 o 0 8 2 834.67 885.87 23.75 o 1 8 2 3.47 7.91 5.43 o 2 8 2 521.48 584.72 21.98 o 3 8 2 20.76 27.50 6.35 o 4 8 2 611.62 660.92 24.30 o 5 8 2 3.98 8.20 9.10 o 6 8 2 433.94 419.96 26.56 o 7 8 2 65.60 61.99 15.99 o -5 9 2 196.51 271.70 20.98 o -4 9 2 74.55 71.76 10.07 o -3 9 2 206.64 295.40 17.26 o -2 9 2 138.99 130.90 12.36 o -1 9 2 143.60 192.70 12.95 o 0 9 2 28.97 17.13 6.48 o 1 9 2 147.81 196.19 13.08 o 2 9 2 41.61 30.31 7.09 o 3 9 2 89.68 121.64 11.17 o 4 9 2 2.43 6.37 6.80 o -11 0 3 1094.04 1170.59 52.35 o -9 0 3 1736.40 1653.52 67.10 o -7 0 3 2737.49 2696.21 73.52 o -5 0 3 4309.67 4231.82 53.62 o -3 0 3 2169.14 1963.02 13.66 o -1 0 3 8661.80 7241.23 1842.69 o 1 0 3 1888.24 2493.20 25.22 o 3 0 3 729.23 1219.53 22.20 o 5 0 3 355.58 327.17 7.00 o 7 0 3 283.96 196.87 53.69 o 9 0 3 60.68 69.40 12.39 o 11 0 3 84.21 104.47 17.57 o -11 1 3 59.99 78.16 11.94 o -10 1 3 153.94 163.12 12.58 o -9 1 3 146.76 159.24 9.53 o -8 1 3 260.23 280.25 9.82 o -7 1 3 183.87 203.57 7.29 o -6 1 3 565.48 556.92 9.67 o -5 1 3 3272.52 3748.73 44.94 o -4 1 3 4701.31 5184.80 52.99 o -3 1 3 4785.98 5171.79 184.38 o -2 1 3 8.63 7.22 1.25 o -1 1 3 1657.14 1639.80 19.42 o 0 1 3 1043.85 578.69 130.19 o 1 1 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