data_2019561 _cell_angle_alpha 90.000 _cell_angle_beta 107.698 _cell_angle_gamma 90.000 _cell_length_a 19.1162 _cell_length_b 11.9683 _cell_length_c 11.1390 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file fn3169Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' I in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 482.56 _shelx_f_squared_multiplier 1.000 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 4 0 0 3921.01 3587.97 241.86 o 6 0 0 177.60 276.92 154.88 o 8 0 0 13834.23 13250.56 665.29 o 10 0 0 35130.55 32358.87 826.28 o 12 0 0 45815.02 45119.48 1675.91 o 14 0 0 22110.42 21228.72 948.35 o 16 0 0 3709.87 3778.48 246.33 o 18 0 0 182.57 208.74 254.18 o 20 0 0 374.35 32.05 397.74 o 22 0 0 106.79 -28.27 532.98 o 3 1 0 2685.53 2727.18 154.13 o 5 1 0 2295.05 2915.26 148.90 o 7 1 0 8549.04 8306.62 184.01 o 9 1 0 606.22 566.65 80.49 o 11 1 0 16866.34 16550.57 491.45 o 13 1 0 10414.80 10064.22 527.54 o 15 1 0 1088.41 1270.47 170.91 o 17 1 0 153.58 289.12 127.84 o 19 1 0 59.84 58.03 110.04 o 21 1 0 181.57 363.20 148.65 o 23 1 0 39.19 757.73 247.62 o 0 2 0 407.85 380.06 75.64 o 2 2 0 166.25 255.23 48.60 o 4 2 0 232861.00 234624.72 5827.65 o 6 2 0 81195.91 81586.80 1425.65 o 8 2 0 16236.09 16151.28 249.80 o 10 2 0 1503.22 1552.79 143.68 o 12 2 0 40.28 41.82 83.52 o 14 2 0 3.33 73.69 108.32 o 16 2 0 1966.09 1705.59 160.12 o 18 2 0 1967.75 1905.85 184.87 o 20 2 0 908.14 995.29 308.53 o 22 2 0 202.05 303.90 159.06 o 1 3 0 1117.77 1337.13 85.12 o 3 3 0 2680.38 2729.93 81.95 o 5 3 0 33332.94 35241.62 528.49 o 7 3 0 25728.21 26103.88 461.79 o 9 3 0 672.70 744.07 85.70 o 11 3 0 30.46 64.39 91.72 o 13 3 0 40.53 38.25 75.12 o 15 3 0 632.28 708.13 95.48 o 17 3 0 189.81 320.19 120.25 o 19 3 0 1.97 -111.43 111.43 o 21 3 0 79.53 197.17 169.72 o 23 3 0 1.16 571.13 374.26 o 0 4 0 7403.57 8259.05 226.07 o 2 4 0 49.80 153.47 62.36 o 4 4 0 2513.15 2608.83 125.84 o 6 4 0 13.64 -17.05 52.81 o 8 4 0 6749.64 6865.33 180.62 o 10 4 0 1173.85 1283.99 99.53 o 12 4 0 40.50 105.60 75.44 o 14 4 0 377.85 368.32 135.75 o 16 4 0 271.25 323.28 185.35 o 18 4 0 34.74 106.99 185.92 o 20 4 0 325.57 226.32 144.50 o 22 4 0 90.94 527.13 191.75 o 1 5 0 34332.50 32785.16 517.29 o 3 5 0 3032.19 2714.03 83.68 o 5 5 0 772.75 839.15 71.57 o 7 5 0 682.80 642.44 61.69 o 9 5 0 102.80 2.11 67.93 o 11 5 0 1057.08 1150.40 108.50 o 13 5 0 10502.26 10755.06 343.68 o 15 5 0 3320.79 3719.24 379.36 o 17 5 0 384.42 389.29 168.49 o 19 5 0 61.80 165.42 122.75 o 21 5 0 29.63 245.13 178.49 o 0 6 0 27471.77 26306.48 590.95 o 2 6 0 8778.46 8185.56 183.44 o 4 6 0 4537.97 5024.07 126.54 o 6 6 0 474.72 579.29 89.10 o 8 6 0 13.57 17.50 53.76 o 10 6 0 2616.80 2907.93 128.91 o 12 6 0 11909.13 11631.43 293.46 o 14 6 0 2973.46 3063.36 167.60 o 16 6 0 80.36 5.77 82.33 o 18 6 0 101.23 676.70 310.74 o 20 6 0 83.62 -40.59 148.92 o 1 7 0 2524.77 2775.54 103.18 o 3 7 0 1873.67 1725.75 161.37 o 5 7 0 24128.11 23387.15 359.77 o 7 7 0 17262.38 16575.08 309.28 o 9 7 0 6188.96 6425.53 212.49 o 11 7 0 16.99 38.97 87.10 o 13 7 0 8.00 61.41 147.61 o 15 7 0 18.53 78.72 98.04 o 17 7 0 556.38 802.04 131.83 o 19 7 0 1173.65 943.10 182.04 o 21 7 0 417.77 556.03 241.93 o 0 8 0 882.77 1094.12 191.88 o 2 8 0 35.08 -20.23 56.66 o 4 8 0 7574.01 7309.92 221.43 o 6 8 0 21809.37 21750.86 495.44 o 8 8 0 14394.39 14555.24 419.83 o 10 8 0 1428.99 1851.92 210.72 o 12 8 0 29.95 -63.48 80.32 o 14 8 0 16.42 -7.69 95.26 o 16 8 0 487.08 530.38 159.90 o 18 8 0 747.33 856.00 300.86 o 20 8 0 749.44 112.51 297.15 o 1 9 0 273.82 355.75 91.16 o 3 9 0 5.69 -66.75 66.75 o 5 9 0 1010.43 1134.71 129.11 o 7 9 0 1264.65 1450.62 159.38 o 9 9 0 123.05 83.83 87.98 o 11 9 0 206.39 280.27 98.96 o 13 9 0 385.33 86.37 167.10 o 15 9 0 39.70 -87.23 154.46 o 17 9 0 4.87 -48.65 120.62 o 19 9 0 118.11 265.63 209.13 o 0 10 0 179.34 219.20 127.35 o 2 10 0 202.55 233.45 100.78 o 4 10 0 44.12 6.08 78.99 o 6 10 0 594.95 687.43 128.77 o 8 10 0 563.03 392.23 115.03 o 10 10 0 21.95 70.92 80.53 o 12 10 0 19.01 -78.72 84.71 o 14 10 0 12.72 7.09 129.92 o 16 10 0 9.57 332.30 216.53 o 18 10 0 67.41 285.16 191.38 o 1 11 0 2211.00 2690.66 298.09 o 3 11 0 564.08 610.72 127.86 o 5 11 0 373.79 507.47 132.60 o 7 11 0 1.81 17.64 125.16 o 9 11 0 356.64 388.33 152.06 o 11 11 0 436.08 356.99 155.47 o 13 11 0 587.81 373.09 126.11 o 15 11 0 2.86 52.01 120.11 o 0 12 0 40.00 2.47 160.33 o 2 12 0 279.99 121.18 105.94 o 4 12 0 2252.38 2254.87 225.36 o 6 12 0 3718.96 4537.58 390.19 o 8 12 0 2281.22 2822.12 267.67 o 10 12 0 341.47 265.06 119.26 o 12 12 0 16.20 -0.76 128.85 o 14 12 0 6.46 96.54 315.20 o 1 13 0 10.95 91.40 123.68 o 3 13 0 3203.10 3537.40 366.88 o 5 13 0 6227.02 6880.62 293.41 o 7 13 0 6744.69 7389.23 306.56 o 9 13 0 1533.23 1441.03 207.77 o 11 13 0 22.35 -27.98 149.38 o 0 14 0 3199.97 3521.18 342.85 o 2 14 0 507.46 523.69 158.35 o 4 14 0 360.50 554.51 210.55 o 6 14 0 1224.82 1026.32 181.85 o 8 14 0 263.85 87.93 148.41 o 10 14 0 113.35 -39.08 125.02 o 1 15 0 2536.39 2388.13 265.22 o 3 15 0 732.85 748.35 296.25 o 5 15 0 27.75 -109.63 149.89 o -23 1 1 323.21 454.69 352.28 o -21 1 1 1.08 -24.97 193.27 o -19 1 1 9.88 -52.40 117.51 o -17 1 1 954.88 998.89 135.47 o -15 1 1 646.26 539.80 155.07 o -13 1 1 1858.99 2002.04 335.57 o -11 1 1 1264.60 1375.19 154.97 o -9 1 1 1752.45 1782.97 119.61 o -7 1 1 1205.15 1234.25 113.70 o -5 1 1 6577.10 6087.65 173.18 o -3 1 1 5428.14 5822.61 230.23 o 1 1 1 8726.09 7989.38 153.70 o 3 1 1 7088.20 7141.04 181.37 o 5 1 1 16103.63 17005.46 337.32 o 7 1 1 1990.78 1947.53 146.90 o 9 1 1 9045.89 8585.02 200.11 o 11 1 1 1891.86 1930.22 121.59 o 13 1 1 722.01 919.48 116.29 o 15 1 1 200.79 172.75 95.84 o 17 1 1 28.12 26.87 93.69 o 19 1 1 24.83 256.38 184.76 o 21 1 1 817.89 373.83 125.02 o 23 1 1 21.46 900.22 261.48 o -22 2 1 749.16 661.94 213.32 o -20 2 1 6.82 239.34 191.11 o -18 2 1 3.64 -37.53 85.30 o -16 2 1 92.27 -16.73 109.94 o -14 2 1 313.80 537.76 107.81 o -12 2 1 9536.35 9660.97 282.54 o -10 2 1 31130.36 30520.68 623.97 o -8 2 1 30725.64 31448.86 551.17 o -6 2 1 3212.82 3497.63 184.21 o -4 2 1 366.23 335.84 70.38 o -2 2 1 3052.42 3215.05 124.18 o 0 2 1 36.38 -30.53 30.53 o 2 2 1 149571.69 154353.31 3267.30 o 4 2 1 214477.17 217127.72 5790.68 o 6 2 1 8351.67 8099.65 196.19 o 8 2 1 86.22 75.64 56.73 o 10 2 1 492.16 545.29 101.57 o 12 2 1 278.46 296.96 98.66 o 14 2 1 3676.92 3824.37 440.27 o 16 2 1 4900.49 5020.80 319.55 o 18 2 1 1325.99 1421.68 167.74 o 20 2 1 2.32 10.65 108.32 o 22 2 1 198.59 286.28 135.47 o -23 3 1 1299.42 1464.73 256.80 o -21 3 1 1507.32 1235.85 195.65 o -19 3 1 128.00 -15.81 114.70 o -17 3 1 196.66 298.58 123.39 o -15 3 1 2.08 142.32 96.96 o -13 3 1 3145.88 3447.69 171.60 o -11 3 1 23456.01 22746.23 426.18 o -9 3 1 49158.12 47174.17 838.93 o -7 3 1 18893.64 18504.66 338.91 o -5 3 1 3507.84 3537.78 127.81 o -3 3 1 50.57 20.47 51.33 o -1 3 1 5720.80 5699.31 154.42 o 1 3 1 28616.81 27781.47 398.51 o 3 3 1 114560.05 115556.31 2110.88 o 5 3 1 112185.62 110835.16 2066.67 o 7 3 1 3011.25 2742.99 96.69 o 9 3 1 2435.77 2607.72 125.20 o 11 3 1 31.93 60.44 67.34 o 13 3 1 5044.02 5206.22 185.44 o 15 3 1 8443.50 8643.28 288.98 o 17 3 1 7290.86 8090.62 508.78 o 19 3 1 513.13 767.11 136.80 o 21 3 1 184.41 746.27 385.30 o -22 4 1 576.07 546.85 184.35 o -20 4 1 336.49 201.09 125.05 o -18 4 1 1046.70 953.90 162.99 o -16 4 1 2747.38 3179.78 235.92 o -14 4 1 2577.33 2869.47 159.42 o -12 4 1 115.00 268.42 81.31 o -10 4 1 6582.81 7025.90 212.95 o -8 4 1 2916.94 2826.28 132.19 o -6 4 1 1147.43 1185.98 126.81 o -4 4 1 26964.05 26779.10 415.35 o -2 4 1 38925.29 39431.02 652.02 o 0 4 1 6225.82 6454.30 157.42 o 2 4 1 12720.26 12547.54 186.83 o 4 4 1 8144.02 7712.08 225.74 o 6 4 1 1741.18 2064.64 80.17 o 8 4 1 31459.61 30859.98 536.68 o 10 4 1 9413.49 9323.38 227.00 o 12 4 1 1297.49 1270.24 149.76 o 14 4 1 801.02 765.29 109.04 o 16 4 1 1828.73 2564.23 312.14 o 18 4 1 9.03 137.72 167.69 o 20 4 1 427.10 508.96 150.48 o 22 4 1 484.65 823.30 291.39 o -21 5 1 191.02 260.43 180.34 o -19 5 1 391.97 750.84 183.81 o -17 5 1 4184.12 4460.80 655.01 o -15 5 1 565.53 597.74 111.50 o -13 5 1 1271.98 1326.45 161.79 o -11 5 1 1213.17 1353.68 103.63 o -9 5 1 7.99 98.13 77.96 o -7 5 1 2187.42 2174.34 119.43 o -5 5 1 27078.37 25827.07 402.24 o -3 5 1 57916.65 57684.76 890.90 o -1 5 1 51117.13 50748.17 766.60 o 1 5 1 4458.33 4628.81 143.43 o 3 5 1 254.81 282.55 51.15 o 5 5 1 44.62 50.96 79.65 o 7 5 1 4544.63 4144.71 119.09 o 9 5 1 48105.49 47934.75 805.95 o 11 5 1 13611.75 13418.72 392.85 o 13 5 1 2774.56 2931.23 174.50 o 15 5 1 126.24 147.23 112.74 o 17 5 1 558.67 602.46 149.64 o 19 5 1 159.19 -11.06 106.93 o 21 5 1 495.99 492.30 174.01 o -22 6 1 0.40 241.92 164.31 o -20 6 1 0.10 -61.00 119.15 o -18 6 1 476.56 467.60 164.29 o -16 6 1 4131.32 4579.16 234.82 o -14 6 1 63.87 45.61 92.83 o -12 6 1 153.29 178.93 85.81 o -10 6 1 887.25 923.98 94.40 o -8 6 1 561.13 561.90 71.66 o -6 6 1 671.72 530.57 73.34 o -4 6 1 3780.33 3674.60 143.78 o -2 6 1 9354.79 9437.46 160.62 o 0 6 1 1155.09 1610.60 116.30 o 2 6 1 3056.44 3176.44 114.71 o 4 6 1 959.79 837.78 90.89 o 6 6 1 1.26 22.70 93.23 o 8 6 1 1092.69 1298.88 91.86 o 10 6 1 2283.43 2613.95 129.02 o 12 6 1 34.99 61.35 97.63 o 14 6 1 216.47 207.46 82.92 o 16 6 1 40.84 212.66 108.26 o 18 6 1 9.09 -45.67 84.10 o 20 6 1 18.64 158.09 101.20 o -21 7 1 0.09 404.80 169.00 o -19 7 1 116.53 370.81 259.56 o -17 7 1 11.30 46.10 113.03 o -15 7 1 142.26 278.03 93.36 o -13 7 1 124.17 90.43 92.34 o -11 7 1 1402.64 1659.45 105.00 o -9 7 1 1467.26 1604.27 109.50 o -7 7 1 60.80 33.51 71.90 o -5 7 1 116.33 212.02 75.46 o -3 7 1 94.97 43.06 73.93 o -1 7 1 513.01 519.24 64.09 o 1 7 1 85.46 24.50 66.93 o 3 7 1 2723.60 3225.49 110.48 o 5 7 1 38.11 134.21 73.52 o 7 7 1 97.53 112.60 64.02 o 9 7 1 11.77 34.99 69.06 o 11 7 1 1.98 -8.59 63.69 o 13 7 1 1192.19 1004.55 100.33 o 15 7 1 109.52 150.11 123.70 o 17 7 1 12.64 68.81 90.54 o 19 7 1 2.81 -127.43 127.43 o -20 8 1 21.05 -62.19 131.80 o -18 8 1 9.06 147.64 148.55 o -16 8 1 7.82 -9.07 93.06 o -14 8 1 434.34 335.99 106.18 o -12 8 1 58.88 283.21 80.47 o -10 8 1 5947.13 6247.07 207.65 o -8 8 1 10295.27 10834.00 333.04 o -6 8 1 2013.76 1994.01 179.99 o -4 8 1 2517.75 2571.64 144.62 o -2 8 1 1135.90 1503.04 126.89 o 0 8 1 3639.64 3923.32 173.54 o 2 8 1 5171.21 5052.73 136.54 o 4 8 1 9325.13 9289.75 304.94 o 6 8 1 5687.07 5709.71 182.41 o 8 8 1 899.32 642.44 135.64 o 10 8 1 54.02 62.07 71.38 o 12 8 1 534.32 569.42 103.08 o 14 8 1 490.47 429.98 117.72 o 16 8 1 1070.22 1121.58 221.86 o 18 8 1 679.04 433.17 109.53 o -19 9 1 22.22 573.08 307.50 o -17 9 1 348.18 421.57 129.77 o -15 9 1 429.95 634.51 212.17 o -13 9 1 45.70 190.58 91.86 o -11 9 1 136.22 77.39 101.07 o -9 9 1 1223.81 1374.87 162.42 o -7 9 1 458.08 462.31 161.02 o -5 9 1 652.30 649.61 103.75 o -3 9 1 7069.26 7145.29 203.64 o -1 9 1 3158.08 3192.80 146.87 o 1 9 1 1554.96 1667.92 115.43 o 3 9 1 5646.69 5594.40 172.54 o 5 9 1 5486.48 5228.37 224.08 o 7 9 1 655.97 510.06 104.06 o 9 9 1 2797.52 3351.83 203.32 o 11 9 1 845.34 669.81 154.68 o 13 9 1 0.20 255.68 136.60 o 15 9 1 596.87 737.83 232.28 o 17 9 1 429.58 260.56 141.78 o -18 10 1 1397.94 1296.23 332.17 o -16 10 1 1790.66 1752.61 321.43 o -14 10 1 2766.18 2638.52 182.41 o -12 10 1 748.88 787.11 119.20 o -10 10 1 50.58 -115.97 121.53 o -8 10 1 174.46 490.25 116.09 o -6 10 1 5667.86 5673.11 302.61 o -4 10 1 27213.34 28246.93 664.01 o -2 10 1 23831.95 23910.68 542.36 o 0 10 1 8138.62 8104.97 249.06 o 2 10 1 1130.22 1041.81 122.69 o 4 10 1 3.10 27.83 80.02 o 6 10 1 645.69 702.19 108.22 o 8 10 1 8659.00 9390.47 293.63 o 10 10 1 7941.06 8735.82 277.18 o 12 10 1 3719.77 4052.62 152.10 o 14 10 1 311.08 231.30 126.47 o 16 10 1 10.47 16.83 96.16 o -17 11 1 799.49 576.53 166.12 o -15 11 1 1436.11 1278.74 216.75 o -13 11 1 531.41 491.93 189.50 o -11 11 1 35.61 34.73 95.03 o -9 11 1 64.87 122.38 140.12 o -7 11 1 3.59 -90.04 116.83 o -5 11 1 2835.58 3453.79 211.21 o -3 11 1 11343.57 11587.58 359.64 o -1 11 1 8454.77 8589.78 246.83 o 1 11 1 941.42 972.65 106.86 o 3 11 1 1006.71 823.66 130.58 o 5 11 1 8.27 19.83 122.09 o 7 11 1 1187.17 1366.98 180.63 o 9 11 1 4609.36 4661.82 501.38 o 11 11 1 2956.29 3136.47 293.51 o 13 11 1 67.24 36.92 98.83 o 15 11 1 40.44 -70.82 215.31 o -14 12 1 1.14 -0.92 136.46 o -12 12 1 105.12 -144.43 160.74 o -10 12 1 902.57 1070.58 162.50 o -8 12 1 2060.37 2087.20 180.68 o -6 12 1 492.36 653.12 148.33 o -4 12 1 148.75 228.01 124.44 o -2 12 1 359.41 320.54 106.74 o 0 12 1 90.45 89.30 109.29 o 2 12 1 4664.20 4800.57 223.29 o 4 12 1 3734.44 3843.61 194.04 o 6 12 1 277.17 210.69 135.62 o 8 12 1 30.50 84.64 127.90 o 10 12 1 805.62 708.88 130.01 o 12 12 1 9.73 -8.79 149.46 o 14 12 1 354.61 346.99 187.02 o -13 13 1 19.68 268.67 219.09 o -11 13 1 410.27 227.85 129.47 o -9 13 1 336.92 110.91 140.92 o -7 13 1 719.05 639.30 153.97 o -5 13 1 222.41 141.55 118.71 o -3 13 1 0.26 120.07 106.03 o -1 13 1 53.69 -55.58 114.42 o 1 13 1 208.91 260.07 123.80 o 3 13 1 609.82 587.80 144.87 o 5 13 1 456.59 443.92 125.98 o 7 13 1 79.82 137.31 117.20 o 9 13 1 11.49 -25.21 142.24 o 11 13 1 73.60 70.69 109.99 o -10 14 1 0.24 197.99 149.01 o -8 14 1 16.82 163.66 242.78 o -6 14 1 197.24 181.69 163.75 o -4 14 1 0.34 395.56 169.13 o -2 14 1 336.35 444.23 144.13 o 0 14 1 0.13 70.78 123.48 o 2 14 1 3.89 -10.69 113.63 o 4 14 1 44.08 315.65 137.99 o 6 14 1 0.52 63.98 153.44 o 8 14 1 23.36 -74.20 192.68 o -5 15 1 805.46 652.75 163.61 o -3 15 1 739.89 651.55 156.94 o -1 15 1 684.38 573.42 206.36 o 1 15 1 120.89 94.47 145.53 o 3 15 1 0.81 410.21 233.77 o 5 15 1 177.90 74.86 133.06 o -24 0 2 24.76 585.15 411.50 o -22 0 2 896.58 1359.28 754.48 o -20 0 2 4023.05 4077.97 330.69 o -18 0 2 6208.68 6120.00 579.71 o -16 0 2 356.48 98.17 176.04 o -14 0 2 30.13 -97.22 152.93 o -12 0 2 2790.59 3032.22 242.76 o -10 0 2 8799.03 8188.21 283.78 o -8 0 2 76411.69 76789.03 2278.80 o -6 0 2 63038.65 61157.12 1574.30 o -4 0 2 48964.50 48651.00 1139.42 o -2 0 2 2026.11 2046.07 79.64 o 0 0 2 1.33 -26.22 76.27 o 2 0 2 9670.80 10642.75 210.80 o 4 0 2 26654.07 26713.88 558.31 o 6 0 2 50472.81 50031.52 1281.31 o 8 0 2 44807.35 44370.11 1082.89 o 10 0 2 7962.23 7820.08 520.50 o 12 0 2 648.10 957.49 209.82 o 14 0 2 77.61 197.08 196.21 o 16 0 2 99.90 122.54 153.26 o 18 0 2 2293.13 2284.35 219.10 o 20 0 2 2027.64 1372.63 353.68 o 22 0 2 144.76 654.08 231.83 o -23 1 2 1.75 207.27 183.09 o -21 1 2 536.81 623.60 210.21 o -19 1 2 2497.18 2333.69 241.70 o -17 1 2 1143.34 1195.69 139.26 o -15 1 2 23.79 180.25 106.66 o -13 1 2 942.22 944.47 137.23 o -11 1 2 3025.38 3110.55 133.37 o -9 1 2 2848.22 2683.16 142.77 o -7 1 2 44887.93 43450.05 924.91 o -5 1 2 17742.19 17464.54 347.61 o -3 1 2 42.73 4.33 51.19 o -1 1 2 110.22 83.69 39.62 o 1 1 2 4989.80 5172.13 148.49 o 3 1 2 8047.58 8225.63 144.85 o 5 1 2 1612.85 1369.79 64.89 o 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