# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 949.23 _exptl_crystal_F_000 2144.00 _reflns_d_resolution_high 0.7704 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' _cell_length_a 16.8458 _cell_length_b 15.9322 _cell_length_c 17.3982 _cell_angle_alpha 90.000 _cell_angle_beta 108.381 _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 4 0 0 21.12 39.73 61.57 o 6 0 0 42006.48 42353.41 473.16 o 8 0 0 2364.67 3054.53 114.87 o 10 0 0 1400.79 1887.80 135.78 o 12 0 0 96.12 0.93 66.35 o 14 0 0 2423.46 2339.66 121.06 o 16 0 0 3284.49 3540.66 168.33 o 18 0 0 638.28 878.75 179.68 o 20 0 0 256.14 -99.84 209.60 o 3 1 0 8890.43 9150.58 79.00 o 5 1 0 11883.47 11594.17 102.13 o 7 1 0 11203.76 10704.79 101.55 o 9 1 0 19273.80 20280.56 189.39 o 11 1 0 1220.82 1125.37 63.01 o 13 1 0 242.78 190.53 65.89 o 15 1 0 184.72 130.02 75.46 o 17 1 0 1792.04 1975.07 243.70 o 19 1 0 1.80 87.31 88.44 o 2 2 0 30558.27 28773.29 190.52 o 4 2 0 2392.01 2459.87 67.58 o 6 2 0 2225.98 2370.99 58.41 o 8 2 0 911.30 1004.67 51.89 o 10 2 0 128.83 161.99 63.67 o 12 2 0 486.53 492.96 68.13 o 14 2 0 1741.03 1993.35 105.65 o 16 2 0 1007.70 888.52 118.38 o 18 2 0 14.40 170.05 93.46 o 20 2 0 53.18 28.11 105.14 o 1 3 0 20276.06 19177.96 149.90 o 3 3 0 31972.22 31956.58 295.82 o 5 3 0 4777.57 5042.65 72.63 o 7 3 0 25031.96 23741.66 197.00 o 9 3 0 4037.58 3644.45 82.67 o 11 3 0 718.65 866.09 77.28 o 13 3 0 1685.38 1782.94 88.78 o 15 3 0 4468.81 4928.45 135.69 o 17 3 0 1365.96 1723.43 145.50 o 19 3 0 1.26 -105.74 105.74 o 0 4 0 55146.74 54071.19 692.85 o 2 4 0 2469.60 2291.28 127.63 o 4 4 0 1185.27 1212.06 75.25 o 6 4 0 42378.11 43681.26 358.76 o 8 4 0 27627.05 27700.45 283.57 o 10 4 0 5641.61 5987.61 107.31 o 12 4 0 720.98 787.25 88.45 o 14 4 0 1529.62 1812.70 96.08 o 16 4 0 2849.80 3008.12 143.78 o 18 4 0 567.53 602.70 143.53 o 20 4 0 130.49 344.25 217.14 o 1 5 0 8818.01 8857.26 106.90 o 3 5 0 4946.57 4933.70 92.15 o 5 5 0 9676.27 10104.10 105.08 o 7 5 0 1916.46 2261.68 169.21 o 9 5 0 357.10 314.67 56.74 o 11 5 0 1.08 -61.01 68.16 o 13 5 0 2957.17 2882.02 123.47 o 15 5 0 41.04 24.29 71.04 o 17 5 0 402.55 432.07 135.19 o 19 5 0 122.99 171.21 154.58 o 0 6 0 20902.61 21892.19 300.53 o 2 6 0 3771.16 3224.77 56.64 o 4 6 0 131.94 134.93 48.69 o 6 6 0 9086.35 9628.18 113.64 o 8 6 0 7387.87 7037.62 126.63 o 10 6 0 12963.45 12882.95 242.91 o 12 6 0 6652.88 6584.83 184.27 o 14 6 0 73.23 130.03 101.39 o 16 6 0 237.72 181.82 97.95 o 18 6 0 59.34 53.66 126.60 o 1 7 0 41596.59 41694.57 331.05 o 3 7 0 1679.91 1617.16 50.15 o 5 7 0 739.83 635.92 47.94 o 7 7 0 10870.86 10027.03 133.86 o 9 7 0 8456.11 7991.22 131.66 o 11 7 0 215.53 213.87 79.58 o 13 7 0 6280.26 6488.17 390.76 o 15 7 0 4103.85 4325.12 236.61 o 17 7 0 2682.13 2429.49 241.02 o 19 7 0 99.75 -146.88 244.85 o 0 8 0 13345.58 12003.36 182.98 o 2 8 0 513.02 457.27 34.38 o 4 8 0 88.14 30.20 51.02 o 6 8 0 4657.23 4328.67 77.01 o 8 8 0 9746.70 10459.21 224.37 o 10 8 0 2405.20 2605.87 122.25 o 12 8 0 3686.03 3742.72 157.50 o 14 8 0 2398.50 2447.81 127.04 o 16 8 0 149.48 110.77 105.90 o 18 8 0 2.48 31.96 96.05 o 1 9 0 3634.80 3970.64 90.81 o 3 9 0 2229.12 2360.18 115.31 o 5 9 0 195.13 59.60 56.38 o 7 9 0 2327.46 2444.06 67.75 o 9 9 0 102.11 -4.75 84.43 o 11 9 0 1084.82 982.20 147.65 o 13 9 0 139.94 173.79 84.80 o 15 9 0 562.74 638.68 152.79 o 17 9 0 205.52 50.83 94.16 o 0 10 0 11686.65 11520.66 235.16 o 2 10 0 19604.05 20161.29 353.48 o 4 10 0 251.79 280.50 48.98 o 6 10 0 4529.16 4763.86 94.76 o 8 10 0 842.81 782.22 138.54 o 10 10 0 15.97 11.10 53.19 o 12 10 0 527.77 491.70 122.63 o 14 10 0 2372.97 2663.22 129.33 o 16 10 0 2181.29 2089.84 224.83 o 18 10 0 13.32 -55.72 113.64 o 1 11 0 14055.76 13982.94 178.17 o 3 11 0 760.59 910.81 57.05 o 5 11 0 3644.16 3679.01 89.07 o 7 11 0 12549.20 12883.63 181.40 o 9 11 0 2383.63 2780.72 106.94 o 11 11 0 2982.86 3010.53 164.65 o 13 11 0 929.35 742.19 89.54 o 15 11 0 1407.04 1574.79 146.57 o 17 11 0 58.20 207.68 169.42 o 0 12 0 8839.60 9198.53 244.62 o 2 12 0 15.66 32.66 48.23 o 4 12 0 42.58 -43.34 61.73 o 6 12 0 2749.63 2718.74 120.56 o 8 12 0 684.84 610.88 78.47 o 10 12 0 2613.25 2304.71 108.43 o 12 12 0 177.11 146.54 66.07 o 14 12 0 22.42 127.30 151.88 o 16 12 0 294.28 373.07 304.33 o 1 13 0 9744.60 9263.26 173.29 o 3 13 0 634.02 622.52 67.26 o 5 13 0 764.60 948.24 78.28 o 7 13 0 3835.54 3567.78 130.31 o 9 13 0 3256.56 3368.99 118.62 o 11 13 0 739.15 883.03 70.91 o 13 13 0 49.91 -91.97 233.34 o 15 13 0 491.99 662.42 191.71 o 0 14 0 1120.35 908.08 136.61 o 2 14 0 1547.17 1717.38 59.54 o 4 14 0 210.64 230.72 47.92 o 6 14 0 1249.34 1076.02 119.80 o 8 14 0 11682.65 11171.99 432.02 o 10 14 0 3731.80 4372.91 317.90 o 12 14 0 121.96 142.49 176.15 o 14 14 0 921.75 853.45 199.00 o 1 15 0 6323.39 6306.91 115.27 o 3 15 0 303.41 317.71 63.48 o 5 15 0 54.13 89.99 81.52 o 7 15 0 1733.37 2022.44 215.28 o 9 15 0 258.34 174.91 187.94 o 11 15 0 302.87 452.28 166.30 o 13 15 0 284.95 305.32 294.32 o 0 16 0 1443.55 1282.34 93.95 o 2 16 0 34.52 12.35 48.67 o 4 16 0 38.47 38.62 56.28 o 6 16 0 133.75 246.15 156.25 o 8 16 0 1108.65 1114.13 254.33 o 10 16 0 505.38 265.22 207.39 o 12 16 0 0.82 -16.46 196.87 o 1 17 0 2464.34 2743.97 145.11 o 3 17 0 605.21 559.06 56.65 o 5 17 0 648.71 853.65 177.56 o 7 17 0 1068.91 1225.53 194.02 o 9 17 0 513.65 437.90 185.13 o 11 17 0 123.25 169.94 253.78 o 0 18 0 2585.58 2538.41 157.72 o 2 18 0 900.75 738.19 257.12 o 4 18 0 32.43 212.42 148.77 o 6 18 0 1075.51 1123.45 200.41 o 8 18 0 1896.77 1435.92 483.64 o 10 18 0 1113.55 605.48 275.65 o 1 19 0 186.70 -27.65 146.20 o 3 19 0 153.41 69.02 127.00 o 5 19 0 87.77 91.36 171.07 o 7 19 0 289.35 -120.97 274.15 o 0 20 0 1627.29 1629.34 697.93 o 2 20 0 305.39 433.65 247.73 o 4 20 0 242.42 214.07 148.39 o -21 1 1 674.89 815.89 278.98 o -19 1 1 679.29 589.03 107.40 o -17 1 1 149.74 242.17 92.21 o -15 1 1 3430.80 3876.13 121.21 o -13 1 1 3237.50 3654.66 198.78 o -11 1 1 17.30 92.96 52.88 o -9 1 1 789.36 1027.77 64.62 o -7 1 1 9946.61 9315.59 111.22 o -5 1 1 236.68 213.58 41.32 o -3 1 1 13.16 13.84 24.39 o 3 1 1 29696.51 28854.01 214.58 o 5 1 1 368.69 316.13 45.14 o 7 1 1 6523.91 6031.23 68.03 o 9 1 1 3074.17 2483.95 82.97 o 11 1 1 4394.56 4413.11 162.36 o 13 1 1 9.20 -5.81 57.31 o 15 1 1 1772.30 1825.71 105.92 o 17 1 1 65.13 81.55 69.46 o 19 1 1 191.71 168.17 102.35 o -20 2 1 356.59 328.27 105.35 o -18 2 1 336.97 387.74 99.64 o -16 2 1 6918.56 7189.88 167.36 o -14 2 1 2907.74 3156.94 118.10 o -12 2 1 743.38 688.86 75.25 o -10 2 1 1182.15 1128.28 83.95 o -8 2 1 8007.24 7954.33 109.97 o -6 2 1 18205.93 18464.23 148.94 o -4 2 1 16477.05 15425.26 131.20 o -2 2 1 1317.11 1266.09 96.80 o 2 2 1 78499.88 75068.38 709.84 o 4 2 1 124.87 104.56 34.22 o 6 2 1 22752.87 23631.67 230.67 o 8 2 1 29692.31 31074.47 251.10 o 10 2 1 17524.84 17493.25 199.97 o 12 2 1 667.82 713.72 59.80 o 14 2 1 306.94 237.23 77.17 o 16 2 1 6340.24 6216.95 187.76 o 18 2 1 4122.47 3857.49 227.04 o 20 2 1 0.84 69.94 209.42 o -19 3 1 120.20 188.35 116.03 o -17 3 1 249.58 306.27 91.87 o -15 3 1 337.91 356.07 79.55 o -13 3 1 89.98 193.96 69.39 o -11 3 1 89.97 143.52 59.27 o -9 3 1 1444.28 1663.74 71.60 o -7 3 1 5690.94 5442.37 134.40 o -5 3 1 9412.24 9318.19 91.29 o -3 3 1 2428.07 2452.23 65.92 o -1 3 1 2396.68 2089.15 62.25 o 1 3 1 143739.30 145629.23 1372.48 o 3 3 1 12342.30 12931.84 165.09 o 5 3 1 2379.24 2517.88 69.72 o 7 3 1 7758.50 7817.42 110.14 o 9 3 1 2919.83 2865.33 78.02 o 11 3 1 3.80 40.66 53.27 o 13 3 1 85.71 67.15 78.00 o 15 3 1 195.19 297.90 69.34 o 17 3 1 401.09 472.08 140.89 o 19 3 1 15.56 193.72 176.01 o -20 4 1 165.33 98.51 100.45 o -18 4 1 153.66 193.33 119.81 o -16 4 1 557.99 519.45 88.95 o -14 4 1 9211.70 9464.37 193.82 o -12 4 1 2509.25 2790.82 88.27 o -10 4 1 5011.57 5430.51 92.49 o -8 4 1 20387.06 20337.51 186.17 o -6 4 1 2868.55 2912.23 67.39 o -4 4 1 201.46 119.34 32.49 o -2 4 1 2260.75 2126.30 164.11 o 0 4 1 15737.72 16025.28 143.20 o 2 4 1 182.51 228.96 39.21 o 4 4 1 13032.32 13146.01 304.36 o 6 4 1 58.69 31.75 53.73 o 8 4 1 14324.01 14484.48 179.33 o 10 4 1 4865.08 5013.02 99.55 o 12 4 1 289.07 245.05 63.74 o 14 4 1 978.69 797.67 88.87 o 16 4 1 17.30 133.28 84.22 o 18 4 1 7.65 169.61 134.99 o 20 4 1 2.67 96.94 367.59 o -19 5 1 565.06 561.68 158.75 o -17 5 1 1427.23 1782.31 142.46 o -15 5 1 1453.72 1744.92 152.88 o -13 5 1 5239.42 5202.46 141.82 o -11 5 1 1430.71 1485.68 82.24 o -9 5 1 2651.26 2586.40 163.51 o -7 5 1 16970.70 16599.21 178.80 o -5 5 1 23320.95 22534.19 190.99 o -3 5 1 3098.70 2991.61 45.09 o -1 5 1 3968.16 3709.65 69.84 o 1 5 1 4181.18 3567.55 56.43 o 3 5 1 45215.12 45204.02 476.07 o 5 5 1 691.80 721.62 49.54 o 7 5 1 12425.34 12563.19 176.24 o 9 5 1 10351.80 9739.99 169.55 o 11 5 1 379.04 553.25 103.36 o 13 5 1 4474.82 4668.92 176.70 o 15 5 1 1091.76 1236.81 130.53 o 17 5 1 3724.24 3790.81 188.87 o 19 5 1 777.62 785.88 226.90 o -20 6 1 297.05 201.87 308.89 o -18 6 1 381.37 297.77 116.90 o -16 6 1 543.00 496.65 91.67 o -14 6 1 272.84 362.49 102.23 o -12 6 1 1029.33 1243.43 147.94 o -10 6 1 1039.16 1073.08 88.96 o -8 6 1 4275.83 4269.53 88.51 o -6 6 1 27812.19 28455.14 236.58 o -4 6 1 2847.53 2822.54 65.77 o -2 6 1 6597.36 6987.04 71.16 o 0 6 1 7921.00 6987.92 82.61 o 2 6 1 4373.37 4058.33 76.75 o 4 6 1 21277.89 22035.36 228.96 o 6 6 1 7907.64 8071.36 139.42 o 8 6 1 13883.35 13885.18 159.82 o 10 6 1 7237.00 7337.07 186.78 o 12 6 1 5404.26 5731.58 235.08 o 14 6 1 511.34 513.42 110.70 o 16 6 1 1172.06 1412.14 201.12 o 18 6 1 74.21 273.40 302.62 o -19 7 1 261.31 122.33 121.56 o -17 7 1 445.80 243.16 121.25 o -15 7 1 5722.04 5396.97 211.97 o -13 7 1 1585.19 1764.16 123.32 o -11 7 1 584.15 598.27 92.96 o -9 7 1 2997.43 2911.80 114.78 o -7 7 1 5962.64 6720.55 79.77 o -5 7 1 12548.63 13720.64 127.77 o -3 7 1 180.77 95.14 31.47 o -1 7 1 25.09 18.44 39.13 o 1 7 1 5485.08 6093.72 85.56 o 3 7 1 18164.02 20491.92 235.96 o 5 7 1 52.24 97.13 59.21 o 7 7 1 1090.54 1144.92 67.55 o 9 7 1 352.27 336.32 62.90 o 11 7 1 28.42 95.97 64.21 o 13 7 1 16.31 -103.98 103.98 o 15 7 1 55.00 69.88 104.04 o 17 7 1 74.11 66.94 123.43 o 19 7 1 9.13 48.70 186.78 o -18 8 1 23.79 37.61 129.04 o -16 8 1 1393.28 1067.76 194.18 o -14 8 1 8010.16 8131.08 409.05 o -12 8 1 6092.94 6062.12 124.93 o -10 8 1 329.18 380.43 53.94 o -8 8 1 6918.67 6516.45 169.11 o -6 8 1 2177.14 1807.64 90.46 o -4 8 1 327.74 196.71 57.72 o -2 8 1 280.12 252.47 60.69 o 0 8 1 448.16 911.81 53.19 o 2 8 1 928.14 646.90 40.73 o 4 8 1 162.64 291.49 47.12 o 6 8 1 158.12 127.78 44.59 o 8 8 1 5930.27 5862.92 115.61 o 10 8 1 3906.50 4009.96 103.93 o 12 8 1 7149.75 7202.44 149.13 o 14 8 1 2577.43 2528.45 150.02 o 16 8 1 1184.21 966.16 227.52 o 18 8 1 196.02 446.46 187.23 o -17 9 1 305.77 436.08 121.83 o -15 9 1 5754.63 5467.05 176.40 o -13 9 1 3926.79 3943.24 127.05 o -11 9 1 4153.73 4490.75 243.82 o -9 9 1 11495.22 11401.97 139.35 o -7 9 1 8661.21 8706.51 106.47 o -5 9 1 8638.24 8506.35 120.76 o -3 9 1 204.21 255.53 51.33 o -1 9 1 6505.48 6512.56 107.86 o 1 9 1 21825.39 21839.70 295.72 o 3 9 1 15412.90 15627.19 185.70 o 5 9 1 6.44 41.72 63.95 o 7 9 1 10394.40 10685.26 168.85 o 9 9 1 1069.30 1264.58 66.39 o 11 9 1 4256.32 4453.24 124.57 o 13 9 1 954.37 906.70 104.80 o 15 9 1 1184.24 1148.03 115.54 o 17 9 1 1285.77 1113.51 130.47 o -18 10 1 20.05 190.70 198.13 o -16 10 1 193.79 161.83 84.86 o -14 10 1 94.69 192.75 92.49 o -12 10 1 3067.03 3085.20 143.27 o -10 10 1 82.68 73.33 70.33 o -8 10 1 1094.56 1022.32 66.97 o -6 10 1 4372.94 4126.56 187.49 o -4 10 1 10.14 -40.98 41.88 o -2 10 1 1186.24 1287.59 73.62 o 0 10 1 1641.81 1575.04 59.94 o 2 10 1 1694.80 1809.35 67.71 o 4 10 1 1879.44 1965.74 110.11 o 6 10 1 1073.61 1138.44 90.82 o 8 10 1 457.26 431.03 54.19 o 10 10 1 9.17 58.27 52.12 o 12 10 1 933.76 823.86 105.11 o 14 10 1 1223.53 1218.13 144.94 o 16 10 1 251.52 196.67 113.65 o -17 11 1 219.08 161.49 182.59 o -15 11 1 2274.55 2269.21 135.82 o -13 11 1 1570.99 1479.06 115.75 o -11 11 1 2012.15 2223.16 207.87 o -9 11 1 908.63 957.24 46.50 o -7 11 1 4488.87 4159.29 189.21 o -5 11 1 594.94 605.48 61.79 o -3 11 1 78.90 108.44 56.55 o -1 11 1 7172.93 6965.99 100.10 o 1 11 1 676.75 492.06 62.00 o 3 11 1 669.39 651.68 69.18 o 5 11 1 55.15 13.87 79.01 o 7 11 1 443.19 475.07 71.94 o 9 11 1 10989.43 11018.04 165.24 o 11 11 1 3654.47 3557.35 100.26 o 13 11 1 1303.20 1497.12 222.37 o 15 11 1 1045.40 747.88 146.26 o 17 11 1 289.61 427.24 180.16 o -16 12 1 102.55 -0.21 154.10 o -14 12 1 1739.57 1687.70 424.72 o -12 12 1 1988.72 1868.97 75.28 o -10 12 1 331.13 222.41 92.82 o -8 12 1 65.69 -47.93 159.12 o -6 12 1 9815.11 9681.31 297.06 o -4 12 1 1802.05 1834.80 73.33 o -2 12 1 12330.29 12611.50 134.37 o 0 12 1 43837.03 42429.29 439.47 o 2 12 1 4333.11 4413.24 88.98 o 4 12 1 283.82 328.16 76.28 o 6 12 1 687.18 779.54 52.13 o 8 12 1 127.51 201.17 46.36 o 10 12 1 255.67 258.73 81.06 o 12 12 1 47.33 9.57 61.81 o 14 12 1 878.94 693.51 124.29 o 16 12 1 1039.36 551.16 232.12 o -15 13 1 63.27 235.13 208.08 o -13 13 1 1550.31 1479.00 302.38 o -11 13 1 156.73 170.90 284.39 o -9 13 1 1796.85 1672.43 206.68 o -7 13 1 5772.25 5501.06 300.04 o -5 13 1 7689.62 7988.89 210.41 o -3 13 1 0.77 42.07 62.85 o -1 13 1 16.06 49.38 45.17 o 1 13 1 55.08 66.40 56.62 o 3 13 1 2428.51 2638.77 85.42 o 5 13 1 95.62 92.40 73.49 o 7 13 1 3723.35 3588.50 108.20 o 9 13 1 6063.06 5399.28 139.22 o 11 13 1 538.57 446.33 89.34 o 13 13 1 336.05 570.95 194.43 o 15 13 1 426.20 393.96 223.30 o -14 14 1 37.78 270.73 263.28 o -12 14 1 50.12 -173.49 211.15 o -10 14 1 272.39 288.11 175.63 o -8 14 1 2145.55 2372.12 224.77 o -6 14 1 350.48 259.71 155.52 o -4 14 1 450.65 304.43 100.69 o -2 14 1 45.04 51.33 50.85 o 0 14 1 3963.71 3894.02 100.74 o 2 14 1 0.78 -44.46 67.89 o 4 14 1 18.76 -63.24 93.21 o 6 14 1 49.23 131.20 47.73 o 8 14 1 761.05 731.54 73.88 o 10 14 1 512.95 284.27 152.39 o 12 14 1 27.46 44.57 164.27 o 14 14 1 61.58 -109.99 187.36 o -13 15 1 560.99 456.46 236.40 o -11 15 1 0.64 226.02 260.79 o -9 15 1 1397.15 1609.84 177.80 o -7 15 1 2372.45 2631.87 179.14 o -5 15 1 2932.70 3163.49 189.57 o -3 15 1 94.69 101.21 49.49 o -1 15 1 352.09 268.46 52.05 o 1 15 1 10789.03 10662.63 140.39 o 3 15 1 6140.19 5936.51 108.16 o 5 15 1 15.62 158.43 73.13 o 7 15 1 2001.11 1691.88 154.35 o 9 15 1 3549.12 3950.22 286.62 o 11 15 1 108.82 297.30 176.91 o 13 15 1 0.21 -237.16 281.71 o -12 16 1 779.55 804.73 327.85 o -10 16 1 228.88 350.21 489.30 o -8 16 1 1302.58 855.68 179.72 o -6 16 1 3330.08 3398.19 384.72 o -4 16 1 376.65 287.72 143.69 o -2 16 1 719.51 647.21 54.16 o 0 16 1 4605.35 4701.37 123.90 o 2 16 1 2786.05 3151.27 145.49 o 4 16 1 288.10 308.28 127.98 o 6 16 1 982.62 807.73 159.41 o 8 16 1 2257.48 3273.34 494.15 o 10 16 1 1933.51 2314.55 380.60 o 12 16 1 509.43 485.53 234.06 o -11 17 1 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