# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' b in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 254.01 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7700 loop_ _symmetry_equiv_pos_as_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' _cell_length_a 9.9246 _cell_length_b 7.0730 _cell_length_c 11.3251 _cell_angle_alpha 90.000 _cell_angle_beta 98.397 _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 3061.37 3523.29 237.65 o 6 0 0 650.28 726.74 193.50 o 8 0 0 32782.59 31165.05 874.16 o 10 0 0 21103.64 19626.20 777.90 o 12 0 0 7003.09 6531.04 543.72 o 1 1 0 35362.21 31407.28 2260.20 o 2 1 0 4104.92 4269.23 329.99 o 3 1 0 1606.49 1660.01 234.56 o 4 1 0 25135.59 22578.21 1921.90 o 5 1 0 1494.43 1561.07 229.70 o 6 1 0 11758.51 10758.65 468.75 o 7 1 0 9598.65 9044.58 219.19 o 8 1 0 4588.09 4152.03 397.57 o 9 1 0 17633.62 15408.32 466.45 o 10 1 0 11.35 51.64 154.94 o 11 1 0 5184.21 5147.31 343.70 o 12 1 0 1945.08 1877.88 270.69 o 0 2 0 7647.78 7654.80 242.62 o 1 2 0 12684.85 12589.87 247.56 o 2 2 0 1627.19 1608.17 113.87 o 3 2 0 42136.28 42185.71 3248.32 o 4 2 0 548.62 638.76 92.99 o 5 2 0 42496.64 41464.93 2081.18 o 6 2 0 188.89 154.32 76.32 o 7 2 0 18732.88 15719.84 808.06 o 8 2 0 129.36 170.55 97.89 o 9 2 0 803.20 850.17 197.70 o 10 2 0 593.86 696.74 200.44 o 11 2 0 2296.63 2309.07 280.21 o 12 2 0 863.22 985.97 249.63 o 1 3 0 18931.39 19073.45 603.45 o 2 3 0 27654.18 30009.91 1305.72 o 3 3 0 1369.55 1493.53 146.56 o 4 3 0 29636.23 30494.42 1384.87 o 5 3 0 96.77 25.77 99.34 o 6 3 0 28745.96 28307.46 1293.93 o 7 3 0 384.83 323.37 106.15 o 8 3 0 10305.91 8626.64 923.08 o 9 3 0 7468.29 6902.80 552.87 o 10 3 0 529.55 552.25 206.33 o 11 3 0 1631.01 1980.70 284.49 o 12 3 0 3776.93 3547.48 351.97 o 0 4 0 36079.47 34078.27 1626.59 o 1 4 0 1469.48 1484.09 148.57 o 2 4 0 23023.97 21202.70 389.49 o 3 4 0 6048.40 6443.44 303.28 o 4 4 0 1864.42 1892.37 182.86 o 5 4 0 2912.77 3152.11 216.65 o 6 4 0 2309.51 2495.71 205.18 o 7 4 0 3074.15 2893.73 275.91 o 8 4 0 12329.16 11685.49 366.31 o 9 4 0 229.78 290.08 213.95 o 10 4 0 11748.44 12045.25 567.65 o 11 4 0 438.54 395.00 237.43 o 1 5 0 31811.63 29119.92 463.54 o 2 5 0 2539.21 2649.01 200.14 o 3 5 0 11740.82 11736.51 337.20 o 4 5 0 2320.85 2673.66 218.75 o 5 5 0 225.30 383.88 157.99 o 6 5 0 2313.66 2715.58 236.84 o 7 5 0 6096.68 6906.33 316.57 o 8 5 0 332.04 452.24 167.08 o 9 5 0 15249.07 15613.79 627.50 o 10 5 0 261.16 222.76 239.16 o 0 6 0 9068.19 8079.08 424.50 o 1 6 0 5479.41 5282.47 328.39 o 2 6 0 10413.80 9986.92 338.48 o 3 6 0 8789.56 8579.38 310.10 o 4 6 0 627.06 500.43 164.75 o 5 6 0 9708.15 11337.52 380.31 o 6 6 0 1129.34 1277.30 210.26 o 7 6 0 7944.50 8790.46 422.09 o 8 6 0 3695.97 4306.86 400.29 o 9 6 0 73.12 160.11 166.71 o 1 7 0 218.97 261.64 151.02 o 2 7 0 9925.95 9807.30 426.24 o 3 7 0 78.99 29.02 156.60 o 4 7 0 13595.09 14049.47 411.94 o 5 7 0 60.66 -34.72 159.17 o 6 7 0 17603.60 19684.10 705.49 o 7 7 0 178.77 149.12 187.21 o 8 7 0 4735.52 5286.21 420.47 o 0 8 0 10126.91 8699.65 490.07 o 1 8 0 1278.64 958.92 193.74 o 2 8 0 4034.95 3413.05 263.37 o 3 8 0 6356.21 6230.30 326.05 o 4 8 0 412.85 522.14 185.32 o 5 8 0 5799.64 5761.34 402.65 o 6 8 0 721.65 660.45 262.35 o 1 9 0 10244.03 7273.38 660.79 o 2 9 0 114.88 84.14 232.77 o -11 0 1 15.21 -107.25 215.05 o -9 0 1 4056.31 3693.53 384.80 o -7 0 1 33575.95 30977.36 789.70 o -5 0 1 53450.05 51591.99 3373.07 o -3 0 1 26091.61 24879.12 3311.01 o 1 0 1 28296.97 27461.14 1917.11 o 5 0 1 42624.39 43555.77 853.82 o 7 0 1 5842.03 5686.18 405.94 o 9 0 1 121.67 286.13 221.64 o 11 0 1 7422.75 7226.96 545.13 o -12 1 1 416.88 468.81 206.28 o -11 1 1 7085.71 6638.14 367.84 o -10 1 1 1225.43 1316.18 214.18 o -9 1 1 4386.12 3964.31 278.61 o -8 1 1 17051.20 16034.30 310.53 o -7 1 1 363.93 387.36 95.04 o -6 1 1 24251.76 22839.04 489.95 o -5 1 1 3886.95 4031.23 184.74 o -4 1 1 20604.48 19610.55 1023.94 o -3 1 1 33348.73 33500.66 1492.24 o -1 1 1 17250.90 16143.60 1611.45 o 0 1 1 1608.50 1479.66 291.01 o 1 1 1 15713.85 18482.14 2187.22 o 2 1 1 36400.29 35795.85 3054.08 o 3 1 1 113.74 190.18 56.39 o 4 1 1 56637.56 58693.41 1316.76 o 5 1 1 9491.27 10342.96 410.04 o 6 1 1 9461.59 8697.40 322.27 o 7 1 1 9797.98 9327.98 351.56 o 8 1 1 347.50 440.76 154.52 o 9 1 1 10005.17 9641.16 400.18 o 10 1 1 2267.06 2080.61 258.40 o 11 1 1 2368.17 2297.63 281.27 o 12 1 1 6376.89 6065.89 388.99 o -12 2 1 11550.74 10529.86 464.76 o -11 2 1 17.69 92.06 180.05 o -10 2 1 13923.44 12880.12 484.53 o -9 2 1 1129.52 1204.33 210.09 o -8 2 1 12231.00 10982.75 345.85 o -7 2 1 886.73 903.61 125.99 o -6 2 1 14.64 68.72 68.59 o -5 2 1 2093.38 2233.80 163.97 o -4 2 1 25855.45 25022.93 366.85 o -3 2 1 3120.37 3505.14 384.42 o -2 2 1 58376.88 60297.68 3713.94 o -1 2 1 5315.77 6026.52 401.64 o 1 2 1 1183.65 1356.61 256.70 o 2 2 1 19429.66 19709.19 1145.09 o 3 2 1 2123.85 2303.91 181.77 o 4 2 1 962.59 1049.37 106.48 o 5 2 1 499.37 648.33 102.36 o 6 2 1 15749.76 16784.59 653.29 o 7 2 1 233.59 307.07 134.64 o 8 2 1 19316.93 18114.79 515.95 o 9 2 1 19.11 92.85 160.40 o 10 2 1 14898.58 14135.06 503.44 o 11 2 1 317.60 264.46 201.57 o 12 2 1 2086.91 2416.41 318.15 o -12 3 1 104.99 -25.25 191.12 o -11 3 1 8151.89 8048.08 417.59 o -10 3 1 668.53 689.60 216.08 o -9 3 1 8461.35 8109.86 419.26 o -8 3 1 1252.58 1173.93 153.52 o -7 3 1 1722.15 1834.37 150.89 o -6 3 1 12857.75 11949.99 641.61 o -5 3 1 8583.19 8985.54 296.05 o -4 3 1 8551.88 9148.91 261.63 o -3 3 1 20941.93 21635.70 642.02 o -2 3 1 15.58 65.77 79.96 o -1 3 1 36244.42 32718.99 1730.18 o 0 3 1 127.74 149.64 69.34 o 1 3 1 38709.51 37551.06 2057.68 o 2 3 1 8683.89 9068.51 379.19 o 3 3 1 772.13 1033.22 143.31 o 4 3 1 10632.73 10537.83 1002.45 o 5 3 1 7057.17 6935.45 587.73 o 6 3 1 2100.19 2124.72 174.68 o 7 3 1 19486.82 18533.45 822.41 o 8 3 1 242.09 227.15 119.90 o 9 3 1 20754.83 19509.33 590.94 o 10 3 1 819.20 836.04 241.41 o 11 3 1 5377.54 4925.01 366.88 o -11 4 1 427.67 560.35 233.38 o -10 4 1 1844.73 2132.39 294.63 o -9 4 1 3933.10 3560.26 268.33 o -8 4 1 2119.31 2159.03 210.89 o -7 4 1 20266.68 20530.07 709.25 o -6 4 1 11.23 -8.29 131.22 o -5 4 1 29308.21 31770.16 510.68 o -4 4 1 4990.86 5318.36 247.87 o -3 4 1 2222.72 2248.24 183.12 o -2 4 1 5291.08 5208.94 218.10 o -1 4 1 1223.94 1338.33 137.44 o 0 4 1 10103.32 9176.63 276.14 o 1 4 1 19787.24 18961.54 684.12 o 2 4 1 2931.26 2783.64 219.00 o 3 4 1 46506.12 43470.59 3230.76 o 4 4 1 710.93 921.37 156.70 o 5 4 1 21722.57 22125.02 625.48 o 6 4 1 773.13 819.64 160.79 o 7 4 1 877.26 995.39 168.69 o 8 4 1 2278.39 2566.17 304.40 o 9 4 1 165.41 220.99 205.14 o 10 4 1 1749.06 1733.88 294.66 o 11 4 1 6377.03 6555.76 427.23 o -10 5 1 1803.81 1734.15 300.50 o -9 5 1 1702.58 1666.08 216.33 o -8 5 1 9793.47 10473.25 375.92 o -7 5 1 163.82 150.05 132.11 o -6 5 1 28573.48 31234.48 719.47 o -5 5 1 167.30 242.48 169.24 o -4 5 1 16833.02 18735.96 673.25 o -3 5 1 1826.57 2163.11 197.42 o -2 5 1 2976.64 3004.41 206.81 o -1 5 1 3179.10 3078.68 203.90 o 0 5 1 2948.16 2677.05 195.07 o 1 5 1 2087.54 2088.29 191.05 o 2 5 1 24198.82 22578.83 438.37 o 3 5 1 375.23 525.21 154.35 o 4 5 1 28000.34 29443.17 692.50 o 5 5 1 126.55 158.12 152.74 o 6 5 1 12704.22 13333.80 393.48 o 7 5 1 782.89 1127.08 195.62 o 8 5 1 1304.65 1623.65 239.98 o 9 5 1 878.60 1208.73 288.83 o 10 5 1 2374.36 2791.99 361.64 o -9 6 1 1140.20 1380.77 225.65 o -8 6 1 2933.89 3413.32 291.69 o -7 6 1 6563.12 7625.32 460.54 o -6 6 1 174.52 102.57 162.51 o -5 6 1 4059.27 5054.80 281.25 o -4 6 1 7587.84 7877.62 318.84 o -3 6 1 1453.74 1519.77 195.45 o -2 6 1 19050.10 17409.57 690.41 o -1 6 1 92.30 48.79 124.08 o 0 6 1 14898.32 13722.01 363.57 o 1 6 1 8599.05 7811.51 294.50 o 2 6 1 3570.78 3380.88 234.21 o 3 6 1 10785.86 10756.19 353.51 o 4 6 1 590.89 650.41 180.84 o 5 6 1 3802.78 4116.50 278.79 o 6 6 1 8469.62 9443.47 361.74 o 7 6 1 2183.46 2308.62 335.32 o 8 6 1 9405.43 10874.56 442.54 o 9 6 1 73.82 147.20 246.63 o -8 7 1 22.08 130.72 207.67 o -7 7 1 781.05 1306.26 315.49 o -6 7 1 29.19 -4.04 161.16 o -5 7 1 2899.24 3201.83 254.79 o -4 7 1 768.36 788.82 179.91 o -3 7 1 15994.00 15503.71 593.31 o -2 7 1 384.44 258.34 159.01 o -1 7 1 18785.66 16282.21 415.77 o 0 7 1 9.53 -45.86 141.65 o 1 7 1 11828.11 11079.68 373.99 o 2 7 1 24.02 -52.69 140.82 o 3 7 1 1207.22 1167.33 200.19 o 4 7 1 742.54 743.54 192.28 o 5 7 1 5133.44 5685.62 324.38 o 6 7 1 109.39 183.34 189.46 o 7 7 1 10586.91 12753.46 520.54 o 8 7 1 46.31 -64.88 200.55 o -6 8 1 10.22 123.90 228.59 o -5 8 1 5645.25 5601.71 413.65 o -4 8 1 3678.17 3802.12 508.84 o -3 8 1 2891.81 2597.63 317.01 o -2 8 1 10610.48 9530.44 547.92 o -1 8 1 63.79 109.83 165.03 o 0 8 1 6650.76 5837.85 312.44 o 1 8 1 2792.90 2025.42 243.84 o 2 8 1 3363.97 2810.92 266.21 o 3 8 1 6112.24 5645.71 304.03 o 4 8 1 307.55 326.79 189.14 o 5 8 1 5269.42 5436.37 337.22 o 6 8 1 2335.80 2444.77 269.69 o -2 9 1 1101.89 915.75 279.70 o -1 9 1 325.04 124.58 243.14 o 0 9 1 2342.94 1777.28 316.60 o 1 9 1 247.26 0.27 220.66 o 2 9 1 11017.03 9542.84 1088.13 o -12 0 2 10029.41 8986.07 603.36 o -10 0 2 9993.25 9970.04 574.87 o -8 0 2 2547.95 2679.35 178.08 o -6 0 2 11501.45 11324.53 278.69 o -4 0 2 31329.96 31649.56 1240.35 o 2 0 2 163.97 450.97 150.86 o 4 0 2 6336.18 7053.08 361.71 o 6 0 2 29948.55 26960.11 759.58 o 8 0 2 22853.07 21030.43 767.93 o 10 0 2 5780.93 5364.25 488.45 o 12 0 2 149.18 281.36 278.87 o -12 1 2 26.30 23.73 179.58 o -11 1 2 8461.11 7968.50 386.77 o -10 1 2 4429.29 4261.77 297.59 o -9 1 2 1100.87 1075.20 192.18 o -8 1 2 9693.83 9303.99 228.62 o -7 1 2 1566.08 1658.75 111.52 o -6 1 2 17797.95 17506.89 337.72 o -5 1 2 15565.98 15890.12 550.42 o -4 1 2 8287.96 8416.28 299.50 o -3 1 2 49889.75 47851.44 1938.02 o -1 1 2 52720.21 56244.27 936.24 o 0 1 2 9133.57 10131.96 442.75 o 2 1 2 42402.30 43676.32 1928.94 o 3 1 2 3769.49 4039.93 405.77 o 4 1 2 24721.42 25602.91 1482.86 o 5 1 2 23984.17 24298.98 343.42 o 6 1 2 836.11 858.78 156.86 o 7 1 2 20644.12 17987.93 540.07 o 8 1 2 1182.37 1085.30 346.01 o 9 1 2 12935.84 11500.46 434.19 o 10 1 2 4994.13 4694.42 337.17 o 11 1 2 1222.74 1399.24 263.86 o 12 1 2 5558.04 4856.74 364.54 o -12 2 2 1072.51 946.47 237.82 o -11 2 2 2842.36 3026.03 296.67 o -10 2 2 208.92 332.27 168.58 o -9 2 2 13299.52 12144.29 322.20 o -8 2 2 445.27 464.57 96.20 o -7 2 2 34200.96 30103.08 663.88 o -6 2 2 90.72 114.93 70.13 o -5 2 2 20462.65 19210.78 407.98 o -4 2 2 9823.53 10270.23 501.08 o -3 2 2 45.33 144.91 58.87 o -2 2 2 1325.92 1373.37 92.25 o 1 2 2 58192.30 58428.84 3131.03 o 2 2 2 4509.83 5984.44 411.17 o 3 2 2 53539.46 52364.01 3710.59 o 4 2 2 2776.38 3116.56 139.01 o 5 2 2 17398.71 17387.16 285.01 o 6 2 2 2668.88 2986.09 189.67 o 7 2 2 3.75 66.90 143.08 o 8 2 2 100.08 -19.72 152.32 o 9 2 2 4582.04 4556.22 341.23 o 10 2 2 828.09 808.57 237.40 o 11 2 2 12927.41 12238.60 517.12 o 12 2 2 110.23 126.08 209.37 o -12 3 2 392.70 431.13 220.17 o -11 3 2 2523.26 2585.38 300.91 o -10 3 2 5391.78 5667.43 363.75 o -9 3 2 2496.30 2472.14 283.31 o -8 3 2 18832.92 17254.89 878.56 o -7 3 2 793.47 760.38 116.02 o -6 3 2 18465.64 17122.75 747.68 o -5 3 2 2826.88 2732.91 157.32 o -4 3 2 4135.02 4014.52 258.09 o -3 3 2 8054.32 8407.10 242.66 o -2 3 2 167.81 295.81 85.25 o -1 3 2 12073.98 12656.79 311.93 o 0 3 2 18435.16 17547.13 482.64 o 1 3 2 758.70 678.35 103.88 o 2 3 2 40368.63 38051.34 1648.09 o 3 3 2 2599.77 2557.49 213.43 o 4 3 2 21304.85 21328.54 501.25 o 5 3 2 1116.02 1199.90 162.25 o 6 3 2 4804.73 4869.48 186.89 o 7 3 2 11547.02 11431.16 397.64 o 8 3 2 1890.96 2255.61 276.63 o 9 3 2 2346.73 2516.12 293.63 o 10 3 2 7427.41 6818.83 397.19 o 11 3 2 82.57 -53.49 192.20 o -11 4 2 235.28 214.28 211.51 o -10 4 2 8295.99 7935.44 420.74 o -9 4 2 2687.73 2535.70 294.64 o -8 4 2 451.08 465.17 129.52 o -7 4 2 4331.65 4321.33 218.58 o -6 4 2 5148.28 5142.17 281.49 o -5 4 2 2556.47 2708.82 215.44 o -4 4 2 24623.52 24817.31 1057.67 o -3 4 2 21.53 93.18 99.62 o -2 4 2 49223.38 47236.86 1564.89 o -1 4 2 2848.40 2805.73 224.87 o 0 4 2 22674.16 21774.99 1357.34 o 1 4 2 9963.95 9982.56 859.25 o 2 4 2 6.43 18.20 109.75 o 3 4 2 5035.73 4504.17 434.93 o 4 4 2 8678.29 8581.42 457.52 o 5 4 2 1918.49 1693.91 192.34 o 6 4 2 20781.11 21168.59 969.11 o 7 4 2 282.25 299.14 162.85 o 8 4 2 17075.31 18162.04 1632.22 o 9 4 2 1244.62 1246.73 270.02 o 10 4 2 4540.25 4106.41 364.89 o 11 4 2 1401.63 1546.58 291.19 o -10 5 2 158.00 203.79 215.03 o -9 5 2 1937.36 2320.92 237.09 o -8 5 2 859.67 1194.32 176.19 o -7 5 2 400.96 550.05 148.15 o -6 5 2 914.73 1168.98 176.66 o -5 5 2 14810.83 16759.77 433.94 o -4 5 2 265.60 295.79 137.05 o -3 5 2 31845.91 31595.04 487.17 o -2 5 2 36.84 18.80 102.29 o -1 5 2 16976.62 15726.16 352.05 o 0 5 2 973.77 948.10 150.47 o 1 5 2 7723.69 7404.54 403.29 o 2 5 2 2120.83 2267.29 251.34 o 3 5 2 1098.41 1187.75 185.69 o 4 5 2 296.95 240.11 151.31 o 5 5 2 18493.21 18542.72 465.57 o 6 5 2 140.24 273.25 161.02 o 7 5 2 20193.49 22295.65 560.84 o 8 5 2 18.77 -21.94 166.17 o 9 5 2 7776.01 8431.94 481.68 o 10 5 2 765.38 675.74 350.56 o -9 6 2 7011.77 7497.87 427.55 o -8 6 2 122.52 149.12 188.78 o -7 6 2 13886.92 15565.27 537.96 o -6 6 2 890.62 1010.81 178.03 o -5 6 2 6401.07 6865.20 399.19 o -4 6 2 9365.17 9708.75 397.86 o -3 6 2 530.48 428.72 141.04 o -2 6 2 5754.21 5567.15 258.10 o -1 6 2 5337.16 4765.79 248.28 o 0 6 2 3770.81 3808.57 244.69 o 1 6 2 19995.88 19320.87 510.61 o 2 6 2 245.18 195.24 149.86 o 3 6 2 16855.70 17521.91 814.01 o 4 6 2 3061.90 3445.98 268.04 o 5 6 2 7351.71 8458.51 355.70 o 6 6 2 2680.40 2849.92 256.00 o 7 6 2 42.27 17.68 187.93 o 8 6 2 3556.06 4532.36 356.75 o 9 6 2 3322.17 4150.55 417.66 o -8 7 2 9831.31 11043.96 516.69 o -7 7 2 3.83 -24.74 170.73 o -6 7 2 11300.49 12794.30 820.73 o -5 7 2 129.80 291.45 247.30 o -4 7 2 4331.85 4280.44 353.88 o -3 7 2 69.26 168.21 150.98 o -2 7 2 574.54 614.15 163.43 o -1 7 2 149.14 310.31 154.93 o 0 7 2 11894.51 11002.74 437.11 o 1 7 2 44.95 34.82 146.13 o 2 7 2 18831.87 17544.53 847.72 o 3 7 2 60.85 -38.02 157.40 o 4 7 2 14103.14 14837.81 798.21 o 5 7 2 61.86 126.59 176.94 o 6 7 2 939.09 1055.70 225.82 o 7 7 2 44.75 109.50 217.37 o -6 8 2 1294.96 1677.61 268.96 o -5 8 2 5330.43 5084.46 430.93 o -4 8 2 4687.03 3992.18 355.90 o -3 8 2 173.42 294.09 242.44 o -2 8 2 5960.58 5069.72 429.57 o -1 8 2 3884.16 3237.21 448.47 o 0 8 2 3193.38 2354.96 311.76 o 1 8 2 5619.08 4842.40 478.33 o 2 8 2 103.18 80.79 167.74 o 3 8 2 11345.58 11242.77 462.75 o 4 8 2 1605.43 1441.86 234.54 o 5 8 2 2937.72 3003.32 279.79 o -2 9 2 7.31 27.90 258.53 o -1 9 2 11387.55 9647.90 555.65 o 0 9 2 61.39 96.14 243.09 o 1 9 2 1784.49 1225.60 296.18 o -11 0 3 10604.73 10955.00 621.37 o -9 0 3 22027.24 20265.99 708.76 o -7 0 3 32081.85 31462.69 645.77 o -5 0 3 3022.72 2779.16 167.51 o -3 0 3 28446.04 28971.63 1910.40 o -1 0 3 38747.59 39436.37 2555.83 o 3 0 3 43778.40 44000.13 1209.43 o 5 0 3 1560.43 1778.33 272.49 o 7 0 3 5368.88 4835.76 415.09 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