# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 080427e in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 330.33 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8410 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.2029 _cell_length_b 18.1432 _cell_length_c 9.0779 _cell_angle_alpha 90.000 _cell_angle_beta 106.811 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 100447.26 72915.77 5131.18 o 4 0 0 35992.06 43343.29 3530.29 o 5 0 0 27665.05 36839.80 1671.84 o 6 0 0 46592.82 64781.29 2645.82 o 8 0 0 5004.23 8752.80 883.31 o 10 0 0 1065.71 1806.07 420.03 o 1 1 0 57435.93 61887.10 4306.27 o 2 1 0 108473.53 73057.19 3568.37 o 3 1 0 410.29 426.65 82.10 o 4 1 0 49665.97 46349.76 1407.79 o 5 1 0 32359.99 39649.88 1787.91 o 6 1 0 240.43 358.14 70.69 o 7 1 0 13105.04 19187.09 1558.70 o 8 1 0 10912.04 16308.87 1333.69 o 9 1 0 216.99 522.46 212.27 o 10 1 0 2960.06 4914.28 456.68 o 1 2 0 17222.87 17081.36 1200.02 o 2 2 0 1851.58 1991.57 189.60 o 3 2 0 29540.28 28493.08 1227.47 o 5 2 0 394.86 384.58 125.81 o 6 2 0 15972.71 19375.53 2793.82 o 7 2 0 7368.78 10150.86 2156.66 o 8 2 0 614.56 947.58 150.51 o 9 2 0 4833.19 8389.27 959.54 o 10 2 0 1717.48 3094.06 369.55 o 1 3 0 6141.78 6168.00 451.60 o 2 3 0 5529.18 5256.29 404.14 o 3 3 0 520.50 489.46 49.83 o 4 3 0 4324.19 3593.59 682.47 o 5 3 0 4499.99 3074.85 271.36 o 6 3 0 553.88 89.75 231.27 o 7 3 0 941.56 1379.97 155.75 o 8 3 0 3008.68 3701.38 478.72 o 9 3 0 283.48 439.25 203.94 o 10 3 0 478.99 749.97 230.92 o 0 4 0 542.04 650.99 100.80 o 1 4 0 474.61 554.12 41.02 o 2 4 0 1352.91 1247.74 320.97 o 3 4 0 924.94 999.09 88.54 o 4 4 0 33.13 40.27 22.64 o 5 4 0 436.21 605.76 145.78 o 6 4 0 545.66 225.52 120.16 o 7 4 0 69.37 20.06 138.75 o 8 4 0 138.40 52.38 100.18 o 9 4 0 16.53 -4.05 163.06 o 10 4 0 15.79 -21.32 179.66 o 1 5 0 741.86 788.65 55.24 o 2 5 0 5962.39 5088.44 912.82 o 3 5 0 9.62 22.16 38.15 o 4 5 0 1390.99 1471.74 183.43 o 5 5 0 1494.66 1612.01 364.28 o 6 5 0 449.09 383.80 109.97 o 7 5 0 328.05 299.77 224.00 o 8 5 0 610.16 561.74 121.63 o 9 5 0 157.24 102.73 112.22 o 10 5 0 33.41 45.33 179.41 o 0 6 0 42008.99 48935.89 2946.53 o 1 6 0 8705.95 10241.72 484.71 o 2 6 0 4770.07 4221.89 408.46 o 3 6 0 20230.07 20656.38 1052.00 o 4 6 0 6569.50 7716.33 1645.88 o 5 6 0 1618.40 1588.97 214.59 o 6 6 0 6987.87 6672.73 751.55 o 7 6 0 1520.58 1360.88 307.00 o 8 6 0 446.09 383.60 215.13 o 9 6 0 1699.99 1625.15 232.59 o 10 6 0 334.09 398.82 207.67 o 1 7 0 55579.54 60583.32 2201.49 o 2 7 0 33192.00 38015.94 2941.22 o 3 7 0 60.86 20.26 67.14 o 4 7 0 22497.62 22809.54 1660.66 o 5 7 0 18533.30 17833.73 746.92 o 6 7 0 1.60 91.17 92.50 o 7 7 0 6895.95 6089.32 805.53 o 8 7 0 4280.80 3304.73 581.87 o 9 7 0 61.18 -32.67 142.54 o 0 8 0 47264.79 56382.08 3400.24 o 1 8 0 14301.71 16192.06 621.47 o 2 8 0 7497.02 7435.37 705.49 o 4 8 0 7602.91 7317.57 350.17 o 5 8 0 3755.37 3786.04 224.29 o 6 8 0 11379.94 10923.98 500.45 o 7 8 0 2675.03 2665.88 232.06 o 8 8 0 924.27 898.32 260.94 o 9 8 0 3364.52 2821.12 382.55 o 1 9 0 18068.45 20732.19 787.28 o 2 9 0 24760.03 25701.22 1565.82 o 3 9 0 89.86 70.56 81.63 o 4 9 0 13690.02 12136.26 1991.26 o 5 9 0 14334.31 14342.06 623.84 o 6 9 0 770.21 956.86 126.10 o 7 9 0 5566.00 5208.36 372.46 o 8 9 0 6713.20 5378.06 543.54 o 9 9 0 192.53 176.49 114.15 o 0 10 0 23120.00 28964.50 1799.65 o 1 10 0 5066.40 5794.34 261.43 o 2 10 0 3384.77 3552.59 235.63 o 4 10 0 5892.86 5105.67 1116.63 o 5 10 0 1187.97 1249.52 174.73 o 6 10 0 7830.16 7558.11 380.32 o 7 10 0 2289.28 2501.90 206.74 o 8 10 0 370.07 336.50 119.81 o 9 10 0 2560.34 2094.05 246.56 o 1 11 0 8962.11 10109.65 554.08 o 2 11 0 8872.46 9562.36 405.14 o 3 11 0 89.96 11.95 150.20 o 4 11 0 6992.81 5575.31 1502.10 o 5 11 0 6066.29 6272.10 407.70 o 6 11 0 24.70 138.97 113.86 o 7 11 0 2422.66 2425.46 205.02 o 8 11 0 2901.63 2501.40 217.26 o 9 11 0 64.13 4.75 144.61 o 0 12 0 9162.67 10255.31 709.28 o 1 12 0 2389.46 2636.06 162.68 o 2 12 0 3039.45 3112.44 176.08 o 3 12 0 6393.61 5985.02 1095.32 o 4 12 0 1284.66 1072.65 455.17 o 5 12 0 854.69 1025.33 165.22 o 6 12 0 4954.55 4865.03 348.67 o 7 12 0 499.91 591.91 149.89 o 8 12 0 743.04 774.42 146.13 o 1 13 0 2323.22 2470.82 159.73 o 2 13 0 1965.52 1948.53 215.62 o 3 13 0 84.00 15.03 127.37 o 4 13 0 2748.82 2441.74 753.99 o 5 13 0 106.81 72.08 117.14 o 6 13 0 397.91 521.71 147.64 o 7 13 0 230.62 220.82 135.34 o 8 13 0 142.14 56.51 132.46 o 0 14 0 21.50 120.05 125.74 o 1 14 0 6.56 19.01 63.63 o 2 14 0 321.39 329.27 127.66 o 3 14 0 8.41 -87.37 103.44 o 4 14 0 215.74 147.88 130.93 o 5 14 0 109.23 95.55 124.77 o 6 14 0 37.51 68.82 126.05 o 7 14 0 101.80 120.56 129.59 o 1 15 0 4272.92 4332.90 301.33 o 2 15 0 2831.74 3109.69 273.98 o 3 15 0 299.64 266.85 142.07 o 4 15 0 3063.39 2426.41 756.94 o 5 15 0 1057.49 1045.26 344.80 o 6 15 0 116.27 133.74 140.13 o 7 15 0 889.71 829.95 181.78 o 0 16 0 7062.17 6801.52 520.83 o 1 16 0 2369.66 2364.04 272.04 o 2 16 0 1706.52 1751.09 210.03 o 3 16 0 5964.70 5340.78 674.40 o 4 16 0 730.83 563.74 295.14 o 5 16 0 679.50 422.42 272.36 o 6 16 0 1981.80 1708.94 263.47 o 7 16 0 352.08 386.54 165.72 o 1 17 0 4138.15 3938.96 446.23 o 2 17 0 3259.15 2965.09 263.64 o 3 17 0 102.51 88.34 127.47 o 4 17 0 3142.33 2463.97 744.74 o 5 17 0 3757.85 2897.52 1001.63 o 6 17 0 13.55 29.32 136.83 o 1 18 0 1746.38 1697.81 233.22 o 2 18 0 1216.38 1180.51 187.86 o 3 18 0 4889.10 4470.37 354.83 o 4 18 0 1490.18 1182.08 210.35 o 5 18 0 486.21 223.50 202.33 o 1 19 0 5487.22 4686.81 552.61 o 2 19 0 4789.71 4409.38 336.92 o 3 19 0 58.81 16.00 139.22 o 4 19 0 3875.15 3268.49 839.06 o 0 20 0 4253.81 2570.59 303.87 o 1 20 0 937.48 790.19 206.75 o 2 20 0 1229.72 1262.16 186.81 o 3 20 0 3609.78 3068.17 288.43 o 1 21 0 1115.74 902.25 216.22 o 2 21 0 987.93 786.40 162.22 o -10 1 1 853.29 1475.79 292.70 o -9 1 1 208.28 334.56 206.08 o -8 1 1 1249.29 2266.76 322.01 o -7 1 1 4573.05 7495.47 622.60 o -6 1 1 520.50 688.30 76.79 o -5 1 1 6772.23 5955.89 579.73 o -4 1 1 15235.87 13198.54 1084.00 o -3 1 1 27.91 40.64 19.88 o -2 1 1 22549.73 22521.40 746.08 o -1 1 1 6670.83 6857.44 234.88 o 0 1 1 1140.81 1244.75 45.35 o 1 1 1 7587.73 7627.16 360.25 o 2 1 1 4317.40 4313.12 226.83 o 3 1 1 3530.57 3209.73 231.01 o 4 1 1 2839.15 2131.83 437.87 o 5 1 1 117.37 81.16 54.58 o 6 1 1 18.99 56.15 64.96 o 7 1 1 373.03 672.98 133.33 o 8 1 1 365.58 503.41 187.57 o 9 1 1 2.11 114.27 170.10 o 10 1 1 63.41 167.70 189.84 o -10 2 1 327.28 594.18 232.86 o -9 2 1 4178.68 7033.58 759.47 o -7 2 1 1458.50 2238.44 235.16 o -6 2 1 11041.22 12287.84 674.60 o -5 2 1 5689.21 4401.47 193.10 o -4 2 1 1995.22 1837.56 181.31 o -3 2 1 30221.04 29517.57 969.63 o -2 2 1 11346.67 11555.73 318.06 o -1 2 1 13139.89 13508.13 616.45 o 0 2 1 45325.89 53625.79 3191.90 o 1 2 1 7402.51 7323.67 206.85 o 2 2 1 6427.66 6613.17 238.33 o 3 2 1 21819.01 18779.22 972.45 o 4 2 1 5028.54 3780.64 178.09 o 5 2 1 2818.38 2409.78 503.05 o 6 2 1 6494.19 7258.67 988.99 o 7 2 1 605.86 1000.33 156.19 o 8 2 1 747.55 1234.33 237.37 o 9 2 1 958.47 1706.66 276.39 o 10 2 1 224.26 461.26 212.13 o -10 3 1 2553.74 4003.24 420.02 o -9 3 1 14.21 -69.41 159.86 o -8 3 1 5487.79 7969.72 970.57 o -6 3 1 329.47 474.46 153.90 o -5 3 1 13808.88 11818.08 458.07 o -4 3 1 27804.33 24210.70 1602.32 o -3 3 1 3699.62 4213.62 130.19 o -2 3 1 9629.16 10133.13 337.56 o -1 3 1 38684.82 41383.45 1909.03 o 0 3 1 20042.90 23192.44 997.82 o 1 3 1 12289.40 12409.17 414.18 o 2 3 1 29139.58 26013.91 1623.51 o 3 3 1 3281.52 2969.71 274.83 o 4 3 1 7431.82 6298.85 253.94 o 6 3 1 975.41 816.87 267.55 o 7 3 1 3293.37 4413.22 895.23 o 8 3 1 5296.93 7542.93 1362.83 o 9 3 1 378.16 603.24 204.91 o 10 3 1 1094.32 1834.14 318.07 o -10 4 1 932.39 1669.80 317.53 o -9 4 1 7137.36 11430.51 1132.22 o -8 4 1 3985.20 4703.20 861.47 o -7 4 1 1908.10 2194.06 549.92 o -5 4 1 9062.72 7652.31 767.39 o -4 4 1 8366.96 8187.92 395.57 o -3 4 1 27904.93 27194.92 1066.84 o -2 4 1 26007.37 26900.51 1579.01 o -1 4 1 7896.35 7949.70 383.53 o 0 4 1 62935.10 56158.63 9742.90 o 1 4 1 12486.23 13018.31 1568.52 o 2 4 1 215.23 196.46 30.36 o 3 4 1 25273.59 24779.41 829.08 o 4 4 1 19166.08 18707.37 924.40 o 5 4 1 125.98 81.91 51.38 o 8 4 1 71.45 112.98 117.93 o 9 4 1 3124.05 4667.57 1458.54 o -10 5 1 3860.26 5398.46 767.41 o -9 5 1 80.88 165.09 164.10 o -6 5 1 215.33 174.29 84.99 o -5 5 1 12867.88 10723.98 591.80 o -4 5 1 43886.61 42430.45 3005.88 o -3 5 1 3033.59 3188.45 169.23 o -2 5 1 33555.18 38098.61 2323.85 o -1 5 1 27419.56 29917.78 1812.60 o 1 5 1 14525.79 9771.00 760.83 o 2 5 1 43186.62 41372.84 2051.15 o 3 5 1 2476.09 2438.59 114.48 o 4 5 1 10637.27 10701.50 1160.39 o 5 5 1 20105.63 16966.77 1289.87 o 6 5 1 1926.36 1877.14 891.57 o 9 5 1 622.10 886.22 208.19 o -10 6 1 213.14 230.84 203.72 o -9 6 1 4102.40 4132.87 496.10 o -7 6 1 265.76 269.91 118.03 o -6 6 1 19239.41 19108.24 2404.16 o -5 6 1 16816.20 14742.44 1196.65 o -4 6 1 1464.57 1455.83 183.39 o -3 6 1 42956.49 43102.82 1671.77 o -2 6 1 42343.32 48798.48 2967.37 o -1 6 1 2574.37 2947.20 171.33 o 1 6 1 42591.37 42533.81 6260.35 o 2 6 1 4174.77 4470.65 180.91 o 3 6 1 47528.89 48432.62 2209.43 o 4 6 1 16298.13 15193.24 907.88 o 5 6 1 1542.10 1837.82 375.72 o 6 6 1 14327.19 10464.49 869.00 o 7 6 1 4822.77 3002.09 373.63 o 8 6 1 524.30 203.73 152.04 o 9 6 1 2958.08 3178.44 1073.65 o -10 7 1 1178.40 1095.81 243.55 o -9 7 1 33.44 33.13 128.91 o -8 7 1 1692.87 1260.59 371.70 o -7 7 1 4046.05 3967.54 662.89 o -6 7 1 1174.61 1292.46 151.09 o -5 7 1 5129.66 4333.10 313.45 o -4 7 1 19357.00 16265.96 2351.89 o -3 7 1 3421.53 3678.04 246.28 o -2 7 1 14814.53 16362.65 1067.44 o -1 7 1 40300.09 43842.52 1610.56 o 0 7 1 1481.93 1647.38 236.64 o 1 7 1 15782.89 17654.19 1184.25 o 2 7 1 30955.89 39341.55 2619.09 o 3 7 1 1842.57 1898.49 214.90 o 4 7 1 12741.80 13183.12 1007.04 o 5 7 1 12287.46 12365.89 977.90 o 6 7 1 524.79 604.52 125.48 o 7 7 1 2975.03 2050.28 312.18 o 9 7 1 201.55 114.71 110.36 o -9 8 1 393.94 163.79 141.87 o -8 8 1 260.61 93.40 103.62 o -7 8 1 658.49 622.17 125.05 o -6 8 1 2336.79 2613.77 218.28 o -5 8 1 272.68 216.92 94.30 o -4 8 1 855.30 698.01 137.94 o -3 8 1 4058.88 4418.38 197.68 o -2 8 1 1959.64 2168.70 160.27 o -1 8 1 55.34 79.09 42.31 o 0 8 1 9672.00 10888.31 540.10 o 1 8 1 5767.59 6982.48 316.06 o 2 8 1 692.24 818.03 84.77 o 3 8 1 3974.14 4694.25 746.17 o 4 8 1 6971.08 6913.37 585.43 o 5 8 1 10.52 94.34 84.89 o 7 8 1 1461.15 1698.41 521.57 o 8 8 1 3.13 59.68 79.89 o 9 8 1 856.22 631.74 127.90 o -9 9 1 310.73 120.71 133.47 o -8 9 1 223.59 53.98 111.24 o -7 9 1 228.58 289.75 110.44 o -6 9 1 820.02 964.90 134.24 o -5 9 1 571.42 529.24 96.24 o -4 9 1 993.04 955.58 241.48 o -3 9 1 2995.65 3451.14 166.97 o -2 9 1 155.03 160.87 45.90 o -1 9 1 952.72 1252.95 100.05 o 0 9 1 1411.65 1732.49 175.19 o 1 9 1 217.24 241.72 95.05 o 2 9 1 69.63 96.02 63.78 o 3 9 1 78.04 146.40 47.75 o 4 9 1 20.15 47.04 68.48 o 5 9 1 4.99 24.84 79.05 o 6 9 1 562.28 755.83 165.85 o 7 9 1 25.76 23.18 123.72 o 8 9 1 423.76 215.97 94.18 o 9 9 1 53.15 28.45 85.78 o -9 10 1 371.61 138.58 123.46 o -8 10 1 421.52 461.71 133.34 o -7 10 1 225.36 291.70 110.71 o -6 10 1 558.69 593.48 117.04 o -5 10 1 1629.50 1397.52 373.53 o -4 10 1 162.07 101.96 97.00 o -3 10 1 136.71 162.93 89.36 o -2 10 1 2607.15 2724.91 195.12 o -1 10 1 1643.17 1854.97 215.01 o 0 10 1 701.80 742.61 108.46 o 1 10 1 3577.92 3937.99 210.18 o 2 10 1 1342.01 1579.57 122.86 o 3 10 1 519.53 548.79 139.41 o 4 10 1 1440.10 1748.34 602.27 o 5 10 1 359.90 503.32 134.75 o 6 10 1 48.10 53.64 97.97 o 7 10 1 399.34 410.64 96.51 o 8 10 1 28.49 41.91 94.36 o -9 11 1 52.49 -62.43 110.18 o -8 11 1 1143.67 1148.27 170.15 o -7 11 1 2792.35 2617.92 218.82 o -6 11 1 83.35 33.85 117.91 o -5 11 1 2461.70 2020.93 475.85 o -4 11 1 4790.68 4352.22 442.18 o -3 11 1 1437.15 1546.37 175.20 o -2 11 1 2028.11 2059.22 195.15 o -1 11 1 6303.35 6494.92 478.00 o 0 11 1 1307.56 1698.52 389.83 o 1 11 1 410.58 489.19 75.41 o 2 11 1 3430.79 3824.72 213.28 o 3 11 1 2336.01 3081.41 676.03 o 4 11 1 361.73 352.76 144.47 o 5 11 1 3711.79 5386.82 1802.28 o 6 11 1 1068.95 1154.49 182.64 o 7 11 1 380.58 398.56 102.17 o 8 11 1 1577.11 1427.56 197.54 o -8 12 1 1215.95 1274.81 213.82 o -7 12 1 198.31 295.44 149.63 o -6 12 1 3180.99 3202.60 296.32 o -5 12 1 4125.56 3579.48 806.92 o -4 12 1 99.03 93.89 117.54 o -3 12 1 9467.88 10699.93 1222.37 o -2 12 1 6077.63 6479.76 513.51 o -1 12 1 62.71 91.18 55.98 o 0 12 1 10510.97 10183.65 1233.42 o 1 12 1 14356.38 16008.15 775.97 o 2 12 1 44.36 -21.82 177.19 o 3 12 1 10254.30 13310.88 3000.41 o 5 12 1 109.51 27.67 159.83 o 6 12 1 4348.80 3772.18 877.05 o 7 12 1 3489.54 2833.27 620.16 o 8 12 1 12.07 31.93 87.52 o -8 13 1 2151.44 2049.27 264.46 o -7 13 1 4841.43 5400.41 414.19 o -6 13 1 375.91 401.99 164.78 o -5 13 1 6065.34 5405.34 908.61 o -4 13 1 13872.59 13677.69 768.31 o -3 13 1 1922.80 2106.27 408.56 o -2 13 1 9635.14 10961.62 1550.44 o -1 13 1 26013.83 27370.33 1790.87 o 0 13 1 2356.70 2542.30 434.76 o 1 13 1 12465.68 12089.73 1521.73 o 3 13 1 951.38 1049.24 241.37 o 5 13 1 10811.00 9043.44 2408.13 o 6 13 1 221.26 361.10 112.04 o 7 13 1 3748.24 3133.03 883.36 o 8 13 1 3665.98 2926.55 556.24 o -8 14 1 1310.61 1244.51 224.62 o -7 14 1 696.38 961.28 207.67 o -6 14 1 7973.99 7321.07 701.91 o -5 14 1 3478.60 3199.28 635.26 o -4 14 1 2931.20 2984.65 281.24 o -3 14 1 18323.65 20445.97 2437.07 o -2 14 1 6697.48 7574.50 1096.01 o -1 14 1 6420.39 6790.24 594.65 o 0 14 1 26675.18 26653.34 2211.64 o 1 14 1 5316.10 5346.85 523.51 o 4 14 1 4823.64 3748.82 1031.67 o 5 14 1 1699.23 1584.07 210.49 o 7 14 1 1412.23 1137.31 225.17 o -7 15 1 2781.19 2699.65 309.91 o -6 15 1 72.01 54.12 148.65 o -5 15 1 7467.81 6158.57 1400.25 o -4 15 1 6827.11 6844.29 469.55 o -3 15 1 476.21 549.81 151.67 o -2 15 1 11206.19 11966.11 1944.75 o -1 15 1 8784.71 8504.53 763.73 o 0 15 1 129.65 206.44 137.63 o 1 15 1 10811.17 9458.99 1395.04 o 3 15 1 30.50 -29.01 195.34 o 5 15 1 4315.93 3542.53 1206.75 o 6 15 1 173.51 305.11 122.38 o 7 15 1 1597.34 1422.08 308.66 o -7 16 1 1749.02 1745.82 315.23 o -6 16 1 2363.61 2158.84 674.50 o -5 16 1 57.96 -22.02 240.21 o -4 16 1 2303.46 2213.87 255.65 o -3 16 1 4215.35 4532.24 637.57 o -2 16 1 367.79 402.96 121.56 o -1 16 1 2599.70 2561.26 642.62 o 0 16 1 4888.32 4567.41 343.96 o 1 16 1 1116.57 1082.05 166.42 o 2 16 1 1271.96 952.17 303.29 o 4 16 1 1453.52 1193.91 420.72 o 5 16 1 601.76 550.76 146.18 o 6 16 1 2764.51 2237.29 648.57 o -6 17 1 53.97 -104.79 210.70 o -5 17 1 1139.69 982.95 210.79 o -4 17 1 933.96 950.61 195.14 o -3 17 1 234.22 252.78 139.22 o -2 17 1 2489.38 2618.85 568.97 o -1 17 1 1373.20 1282.51 273.62 o 0 17 1 106.55 113.60 92.85 o 1 17 1 2037.37 1628.39 202.42 o 2 17 1 2150.80 1813.42 532.88 o 3 17 1 8.48 -48.68 104.76 o 4 17 1 1294.27 965.05 337.86 o 5 17 1 1023.05 952.52 303.29 o 6 17 1 91.71 168.39 127.20 o -5 18 1 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