# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 080411c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 435.81 _exptl_crystal_F_000 1012.00 _reflns_d_resolution_high 0.8395 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 10.3898 _cell_length_b 17.9738 _cell_length_c 10.1822 _cell_angle_alpha 90.000 _cell_angle_beta 116.142 _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 1059.64 874.38 76.42 o 4 0 0 35748.64 37684.53 1509.31 o 6 0 0 452.73 756.08 137.97 o 8 0 0 2378.62 3098.78 255.51 o 10 0 0 1183.31 1663.05 265.26 o 1 1 0 14050.10 15120.00 969.00 o 3 1 0 29536.65 30233.54 854.87 o 5 1 0 3778.39 4584.45 165.91 o 7 1 0 6024.74 7595.76 266.95 o 9 1 0 259.42 424.16 145.45 o 11 1 0 703.82 941.23 211.45 o 2 2 0 136.61 210.32 42.69 o 4 2 0 381.04 489.57 57.64 o 6 2 0 2432.15 2785.47 138.03 o 8 2 0 603.11 834.05 132.84 o 10 2 0 346.73 565.21 167.74 o 1 3 0 4855.36 4803.99 303.81 o 3 3 0 1111.25 899.04 56.17 o 5 3 0 12281.76 12080.66 449.69 o 7 3 0 2610.37 3320.23 224.99 o 9 3 0 3963.77 5261.43 275.78 o 11 3 0 38.77 155.54 192.72 o 0 4 0 1172.96 844.59 98.22 o 2 4 0 5098.20 3873.54 131.39 o 4 4 0 7178.39 6372.73 310.31 o 6 4 0 83.28 135.40 84.76 o 8 4 0 325.42 416.06 127.08 o 10 4 0 4.66 114.97 177.19 o 1 5 0 76.96 42.70 36.87 o 3 5 0 431.33 395.89 75.06 o 5 5 0 1951.61 1615.67 114.85 o 7 5 0 222.21 570.65 153.52 o 9 5 0 25.97 182.73 199.01 o 0 6 0 58349.96 61010.27 3910.27 o 2 6 0 47251.56 43592.09 1558.42 o 4 6 0 5122.33 4607.91 198.67 o 6 6 0 8628.40 8877.41 420.59 o 8 6 0 34.31 117.95 174.84 o 10 6 0 13.04 64.74 219.86 o 1 7 0 1912.99 1785.88 107.20 o 3 7 0 371.27 422.93 63.57 o 5 7 0 27326.39 27816.53 1135.70 o 7 7 0 129.47 66.26 148.47 o 9 7 0 3173.19 3450.62 289.08 o 0 8 0 1230.17 1115.44 187.69 o 2 8 0 3216.36 3400.26 171.06 o 4 8 0 4188.47 4212.25 169.53 o 6 8 0 5023.26 4629.44 278.58 o 8 8 0 1213.04 1565.95 211.26 o 10 8 0 115.27 134.18 223.07 o 1 9 0 387.70 362.88 75.09 o 3 9 0 19413.17 20672.37 769.07 o 5 9 0 776.08 958.00 119.88 o 7 9 0 4551.41 4704.45 352.44 o 9 9 0 177.50 200.42 204.77 o 0 10 0 38845.82 48561.44 3151.33 o 2 10 0 1879.76 2286.48 157.57 o 4 10 0 13429.40 14469.81 469.15 o 6 10 0 514.73 467.74 126.73 o 8 10 0 38.21 26.64 180.69 o 1 11 0 78.67 44.47 123.32 o 3 11 0 5543.14 6486.02 299.35 o 5 11 0 82.57 -99.31 108.95 o 7 11 0 929.77 1005.64 179.78 o 9 11 0 14.48 63.64 209.96 o 0 12 0 2315.34 2012.81 325.32 o 2 12 0 10463.84 11728.37 612.08 o 4 12 0 2271.04 2407.01 161.04 o 6 12 0 1832.55 1958.02 176.73 o 8 12 0 48.03 87.96 200.71 o 1 13 0 241.30 205.84 165.01 o 3 13 0 1620.57 2061.38 190.14 o 5 13 0 2171.47 2213.20 182.70 o 7 13 0 1319.52 1502.97 229.65 o 0 14 0 13479.12 17385.88 1249.87 o 2 14 0 1089.99 1299.93 248.55 o 4 14 0 1151.71 1446.03 149.65 o 6 14 0 43.92 22.12 148.66 o 8 14 0 9.86 71.86 220.78 o 1 15 0 5409.19 7620.82 492.52 o 3 15 0 144.70 98.13 149.79 o 5 15 0 1558.44 1965.99 198.23 o 7 15 0 44.54 106.06 198.54 o 0 16 0 4859.56 6802.14 680.71 o 4 16 0 462.64 557.18 148.18 o 6 16 0 1491.65 1603.10 204.36 o 1 17 0 626.95 1329.58 293.60 o 3 17 0 122.90 152.54 270.01 o 5 17 0 3164.04 3900.19 891.81 o 0 18 0 4322.87 6255.25 729.63 o 2 18 0 45.62 -54.79 286.03 o 4 18 0 1816.62 2733.33 349.78 o 6 18 0 47.80 90.20 246.82 o 1 19 0 62.84 64.12 314.32 o 5 19 0 164.69 -164.28 545.35 o 2 20 0 200.41 223.08 346.85 o 1 21 0 2.00 -224.29 362.01 o -11 1 1 43.17 127.04 155.26 o -9 1 1 39.78 26.81 119.87 o -7 1 1 3327.93 3845.87 163.40 o -5 1 1 114.47 184.58 56.38 o -3 1 1 189931.91 188619.28 5257.22 o 1 1 1 37968.83 38657.06 1264.18 o 3 1 1 5499.74 5151.75 165.48 o 5 1 1 2901.84 2828.91 133.29 o 7 1 1 390.02 373.20 124.64 o 9 1 1 293.22 275.22 159.38 o -8 2 1 1180.75 1491.75 127.55 o -6 2 1 12381.34 13173.56 514.73 o -4 2 1 630.47 753.97 55.19 o -2 2 1 12987.28 12888.82 428.16 o 0 2 1 23165.25 23234.15 1347.90 o 2 2 1 17613.29 16572.34 921.56 o 4 2 1 27339.81 28274.71 807.92 o 6 2 1 1998.39 2088.94 135.38 o 8 2 1 3186.22 3933.58 210.56 o 10 2 1 24.35 125.87 194.65 o -11 3 1 211.34 284.21 219.43 o -9 3 1 654.14 934.59 136.01 o -7 3 1 3325.47 3525.85 156.72 o -5 3 1 1277.01 1182.98 69.72 o -3 3 1 4874.90 4507.02 130.86 o -1 3 1 495.87 613.00 34.70 o 1 3 1 23839.53 25737.51 1112.26 o 3 3 1 9630.33 9132.35 313.88 o 5 3 1 809.82 871.67 124.10 o 7 3 1 2221.23 2628.01 164.94 o 9 3 1 665.44 890.19 188.35 o -10 4 1 61.42 85.59 189.60 o -8 4 1 7949.25 9500.96 895.23 o -6 4 1 100.61 117.14 67.76 o -4 4 1 12139.21 11126.59 406.29 o -2 4 1 3646.10 3145.28 108.03 o 0 4 1 8204.83 8732.48 323.21 o 2 4 1 24418.68 22688.00 685.05 o 4 4 1 282.19 199.69 67.18 o 6 4 1 14806.03 15320.03 465.80 o 8 4 1 174.53 337.88 156.61 o 10 4 1 1738.29 1988.17 230.88 o -11 5 1 724.81 839.91 235.78 o -9 5 1 1080.80 1421.64 200.98 o -7 5 1 3.60 37.77 121.61 o -5 5 1 22210.96 21375.52 739.29 o -3 5 1 14695.20 14157.30 436.26 o -1 5 1 46336.94 43812.66 1988.13 o 1 5 1 13126.90 13683.99 502.50 o 3 5 1 46750.27 43238.92 1290.57 o 5 5 1 331.74 305.28 72.90 o 7 5 1 1391.66 1646.35 162.25 o 9 5 1 1478.01 1950.91 211.69 o -10 6 1 182.85 78.49 202.30 o -8 6 1 5532.29 5944.37 502.63 o -6 6 1 154.20 184.02 83.45 o -4 6 1 5779.04 5512.94 189.37 o -2 6 1 169.05 135.74 46.31 o 0 6 1 4690.37 5040.60 252.79 o 2 6 1 19787.73 21882.76 795.77 o 4 6 1 3602.93 3333.92 167.30 o 6 6 1 8676.65 8153.17 550.79 o 8 6 1 79.88 18.49 183.92 o 10 6 1 499.95 639.81 252.39 o -9 7 1 1.93 -21.37 171.56 o -7 7 1 4373.27 4796.14 502.35 o -5 7 1 675.50 786.30 72.30 o -3 7 1 17143.44 17137.01 549.84 o -1 7 1 10390.68 10442.21 507.69 o 1 7 1 18223.51 17881.27 656.52 o 3 7 1 1185.35 1225.97 93.89 o 5 7 1 2109.98 2077.91 151.89 o 7 7 1 196.60 298.19 168.86 o 9 7 1 32.01 50.73 211.64 o -10 8 1 136.07 298.25 211.67 o -8 8 1 2379.02 2653.58 241.85 o -6 8 1 4274.45 4250.92 260.34 o -4 8 1 267.43 264.25 61.07 o -2 8 1 31.84 -0.61 56.86 o 0 8 1 5862.92 5677.41 277.22 o 2 8 1 17782.85 19959.96 737.72 o 4 8 1 5767.68 4791.22 193.82 o 6 8 1 4952.05 4720.39 281.05 o 8 8 1 919.83 1266.20 234.42 o -9 9 1 351.70 428.43 196.63 o -7 9 1 533.67 704.84 154.25 o -5 9 1 1429.01 1357.33 104.69 o -3 9 1 5705.13 6204.34 252.86 o -1 9 1 8851.38 8993.73 463.41 o 1 9 1 2649.02 2985.96 204.92 o 3 9 1 1016.49 1150.52 191.97 o 5 9 1 580.33 521.00 117.11 o 7 9 1 0.85 -24.60 167.46 o 9 9 1 323.28 376.42 229.87 o -10 10 1 361.99 443.98 226.23 o -8 10 1 109.17 180.96 167.61 o -6 10 1 1177.70 1271.58 134.65 o -4 10 1 0.86 -36.33 68.22 o -2 10 1 4508.41 4124.50 204.73 o 0 10 1 2348.25 2297.20 210.21 o 2 10 1 296.87 318.15 103.87 o 4 10 1 1860.47 1842.26 139.65 o 6 10 1 218.99 244.77 160.82 o 8 10 1 1655.53 1903.91 565.94 o -9 11 1 253.25 173.22 229.37 o -7 11 1 1954.54 2232.83 223.37 o -5 11 1 856.79 908.80 101.86 o -3 11 1 23121.64 24334.51 903.03 o -1 11 1 3410.00 3529.32 331.03 o 1 11 1 31752.45 36464.43 1333.89 o 3 11 1 1670.86 1833.73 173.32 o 5 11 1 1931.35 1888.61 174.78 o 7 11 1 1000.54 931.85 205.01 o 9 11 1 180.05 27.97 228.71 o -8 12 1 41.67 26.18 180.31 o -6 12 1 4747.70 4593.75 241.17 o -4 12 1 5.26 -131.03 87.35 o -2 12 1 7028.70 7439.50 447.24 o 0 12 1 9203.03 10269.83 553.03 o 2 12 1 408.78 627.43 171.57 o 4 12 1 7454.02 7766.38 345.17 o 6 12 1 220.59 309.23 177.40 o 8 12 1 2048.05 2536.19 284.00 o -9 13 1 849.48 953.13 275.72 o -7 13 1 5.29 -57.31 140.55 o -5 13 1 6962.78 7712.69 289.96 o -3 13 1 4686.66 5322.69 269.26 o -1 13 1 13666.08 15320.03 781.21 o 1 13 1 812.20 1063.01 204.20 o 3 13 1 2528.24 2750.95 231.21 o 5 13 1 34.42 -88.53 138.36 o 7 13 1 1345.33 1667.21 236.18 o -8 14 1 1618.43 1908.06 274.33 o -6 14 1 39.95 -6.12 142.78 o -4 14 1 4731.50 5688.20 243.49 o -2 14 1 6916.83 8063.55 488.61 o 0 14 1 841.95 1202.24 315.03 o 2 14 1 4516.50 5709.50 304.09 o 4 14 1 550.54 651.07 143.55 o 6 14 1 4578.64 4743.85 318.06 o -7 15 1 315.55 191.74 161.82 o -5 15 1 993.67 1377.00 146.66 o -3 15 1 5983.74 7345.53 471.54 o -1 15 1 5004.70 7186.08 470.16 o 1 15 1 1549.18 2245.40 279.54 o 3 15 1 2585.76 3534.88 301.02 o 5 15 1 30.31 6.52 158.36 o 7 15 1 192.37 114.63 198.73 o -6 16 1 14.86 8.60 163.51 o -4 16 1 154.59 47.84 205.77 o -2 16 1 11.19 -33.56 198.62 o 0 16 1 351.11 281.31 224.21 o 2 16 1 132.08 51.04 243.00 o 4 16 1 37.75 25.89 143.79 o 6 16 1 15.62 -149.21 191.05 o -7 17 1 132.35 69.44 237.96 o -5 17 1 454.05 915.02 413.06 o -3 17 1 4147.65 5411.33 436.78 o 1 17 1 2316.22 3521.09 396.24 o 3 17 1 1219.65 2103.47 339.37 o 5 17 1 20.87 -22.75 169.97 o -6 18 1 43.45 85.85 504.80 o -4 18 1 519.28 923.65 283.88 o -2 18 1 19.98 -72.84 250.04 o 0 18 1 115.84 294.50 273.74 o 4 18 1 433.93 698.44 333.59 o -5 19 1 193.48 211.48 557.72 o -3 19 1 251.57 -32.29 293.62 o -1 19 1 126.93 57.98 283.68 o 1 19 1 536.38 959.49 329.55 o 3 19 1 134.20 516.29 344.30 o -4 20 1 40.01 -96.46 344.35 o -2 20 1 235.85 452.61 319.51 o 0 20 1 496.77 987.53 354.17 o 2 20 1 138.64 668.43 361.16 o -1 21 1 699.04 1229.45 378.42 o -10 0 2 1505.38 1957.48 211.79 o -8 0 2 1234.67 1215.51 167.13 o -6 0 2 69681.74 71633.66 2838.55 o -2 0 2 150295.81 160795.83 9266.29 o 0 0 2 35939.80 37097.13 2146.25 o 2 0 2 27997.22 26018.76 1042.26 o 4 0 2 1062.49 1147.39 123.62 o 6 0 2 343.87 135.79 215.00 o 8 0 2 1043.33 1250.35 329.11 o 10 0 2 7.77 -163.18 266.56 o -11 1 2 112.42 113.45 133.12 o -9 1 2 1484.29 1870.41 136.54 o -7 1 2 101.93 16.93 72.75 o -5 1 2 21357.51 22458.32 724.85 o -3 1 2 4150.58 4133.04 136.35 o 1 1 2 9333.96 8842.32 299.12 o 3 1 2 27.15 88.75 47.42 o 5 1 2 8152.41 8638.92 282.33 o 7 1 2 873.21 836.12 142.94 o 9 1 2 732.49 960.55 185.29 o -10 2 2 162.14 300.13 121.19 o -8 2 2 464.76 607.18 96.89 o -6 2 2 7935.01 8639.55 268.44 o -4 2 2 11057.61 9775.16 297.27 o -2 2 2 7250.55 8417.97 301.96 o 0 2 2 12135.62 12138.04 531.84 o 2 2 2 516.07 672.34 43.46 o 4 2 2 2443.21 2457.27 112.46 o 6 2 2 6418.39 7372.10 377.39 o 8 2 2 733.00 744.84 180.86 o 10 2 2 585.81 602.35 218.12 o -11 3 2 1980.05 2078.83 287.18 o -9 3 2 1578.54 1739.30 157.36 o -7 3 2 1632.09 1570.57 118.23 o -5 3 2 37.55 47.18 48.71 o -3 3 2 351.96 458.74 38.45 o -1 3 2 67700.90 70331.82 2112.22 o 1 3 2 35590.98 37147.52 1325.76 o 3 3 2 37246.66 33786.42 974.85 o 5 3 2 7082.53 6647.21 286.65 o 7 3 2 9854.04 10519.20 534.53 o 9 3 2 143.96 272.61 193.30 o -10 4 2 52.53 70.63 169.06 o -8 4 2 322.37 393.77 107.38 o -6 4 2 6578.82 6169.77 205.85 o -4 4 2 17683.50 14463.34 431.48 o -2 4 2 11508.73 11518.20 256.69 o 0 4 2 8682.82 8619.07 321.84 o 2 4 2 2631.34 2371.71 188.33 o 4 4 2 3.90 -2.09 56.36 o 6 4 2 1354.19 1475.48 149.84 o 8 4 2 286.70 330.55 173.66 o -11 5 2 6.73 121.90 195.32 o -9 5 2 112.10 86.58 120.69 o -7 5 2 1199.22 1239.44 99.73 o -5 5 2 43.59 7.73 39.94 o -3 5 2 143.67 142.33 30.66 o -1 5 2 1783.58 2283.47 106.59 o 1 5 2 720.34 926.08 76.92 o 3 5 2 566.97 502.22 63.79 o 5 5 2 159.13 33.59 113.76 o 7 5 2 90.25 65.86 145.64 o 9 5 2 0.97 -22.61 183.86 o -10 6 2 14.14 133.81 174.52 o -8 6 2 5198.31 6378.51 386.42 o -6 6 2 4461.80 4512.57 164.29 o -4 6 2 23335.63 19235.29 607.86 o -2 6 2 24418.51 21842.46 720.66 o 0 6 2 38131.71 38845.40 1395.24 o 2 6 2 121.38 248.39 74.74 o 4 6 2 5960.17 5232.85 287.33 o 6 6 2 547.60 517.60 127.17 o 8 6 2 17.62 -38.40 163.57 o -11 7 2 1752.55 2319.28 367.96 o -9 7 2 12.21 113.07 155.73 o -7 7 2 5796.79 5767.32 384.99 o -5 7 2 32.48 51.44 53.27 o -3 7 2 903.94 842.41 61.00 o -1 7 2 27861.56 29133.81 1053.35 o 1 7 2 8502.38 11258.79 427.88 o 3 7 2 30252.39 29096.91 924.79 o 5 7 2 637.39 536.06 346.34 o 7 7 2 2951.25 3324.60 275.86 o 9 7 2 110.57 -44.27 229.35 o -10 8 2 606.77 737.21 194.94 o -8 8 2 1651.15 1595.38 181.41 o -6 8 2 1096.95 1097.81 91.95 o -4 8 2 1382.30 1247.55 91.63 o -2 8 2 3770.03 4208.16 261.55 o 0 8 2 8867.28 10335.00 396.74 o 2 8 2 11675.13 11895.16 460.85 o 4 8 2 2817.74 2358.34 156.95 o 6 8 2 1093.57 1002.75 175.93 o 8 8 2 315.28 288.63 211.87 o -9 9 2 2233.53 2506.90 355.87 o -7 9 2 278.79 263.26 111.36 o -5 9 2 5334.96 4902.34 184.80 o -3 9 2 2355.86 1884.62 132.30 o -1 9 2 1529.34 1746.14 183.53 o 1 9 2 26459.77 27852.09 1018.53 o 3 9 2 2900.64 2719.36 186.30 o 5 9 2 11918.17 9558.48 1061.70 o 7 9 2 249.15 94.18 174.38 o 9 9 2 1309.25 1535.54 266.31 o -10 10 2 438.78 501.30 208.87 o -8 10 2 355.97 350.75 157.24 o -6 10 2 8876.58 8547.14 336.60 o -4 10 2 1540.88 1427.87 98.43 o -2 10 2 29475.38 31360.68 2563.51 o 0 10 2 2387.54 2651.71 175.54 o 2 10 2 7393.87 7955.53 343.16 o 4 10 2 1823.20 1790.80 160.96 o 6 10 2 30.86 -133.73 162.89 o 8 10 2 871.55 995.75 237.72 o -9 11 2 439.99 322.99 185.72 o -7 11 2 245.11 303.28 125.84 o -5 11 2 1593.46 1524.18 112.21 o -3 11 2 291.36 288.67 70.88 o -1 11 2 306.36 175.36 122.10 o 1 11 2 6127.38 6012.56 278.65 o 3 11 2 15.66 -47.07 120.43 o 5 11 2 794.85 641.12 140.00 o 7 11 2 55.32 -45.85 187.71 o -8 12 2 2649.84 2929.72 274.30 o -6 12 2 905.55 913.88 120.20 o -4 12 2 9045.28 8987.01 405.40 o -2 12 2 6952.82 6160.72 687.85 o 0 12 2 6566.74 6263.75 410.68 o 2 12 2 652.12 758.34 145.82 o 4 12 2 645.17 620.20 157.34 o 6 12 2 9.00 -102.10 209.10 o 8 12 2 167.30 43.27 228.01 o -9 13 2 691.68 958.63 214.14 o -7 13 2 1421.26 1570.86 169.18 o -5 13 2 208.00 153.27 89.93 o -3 13 2 651.43 535.73 114.03 o -1 13 2 1717.75 1848.71 500.56 o 1 13 2 4292.44 4707.71 287.50 o 3 13 2 5947.36 6636.93 423.27 o 5 13 2 3447.66 3388.82 352.24 o 7 13 2 293.59 59.54 205.56 o -8 14 2 379.09 521.71 189.20 o -6 14 2 5243.63 5211.60 267.41 o -4 14 2 307.92 187.78 126.41 o -2 14 2 4605.52 4508.24 599.62 o 0 14 2 115.74 -227.06 299.62 o 2 14 2 248.10 176.97 146.38 o 4 14 2 574.11 838.88 162.87 o 6 14 2 196.26 -5.22 187.80 o -7 15 2 1638.67 1722.08 237.68 o -5 15 2 2117.22 2163.88 191.42 o -3 15 2 875.76 1038.53 368.52 o -1 15 2 1770.95 1755.60 322.58 o 1 15 2 4.56 -64.13 130.95 o 3 15 2 3365.65 4140.50 292.79 o 5 15 2 112.74 -26.92 158.65 o -8 16 2 359.39 710.77 248.98 o -6 16 2 1198.91 953.13 209.35 o -4 16 2 3769.06 5037.29 385.82 o -2 16 2 870.89 1017.72 227.75 o 0 16 2 6741.73 9112.51 567.07 o 2 16 2 2.09 -166.62 280.49 o 4 16 2 1638.36 1924.24 307.17 o 6 16 2 1089.27 697.79 218.59 o -7 17 2 402.10 251.65 519.08 o -5 17 2 38.27 -40.05 204.38 o -3 17 2 807.47 856.91 234.51 o -1 17 2 3492.79 4371.60 391.96 o 1 17 2 102.81 4.91 240.42 o 5 17 2 56.64 -81.02 186.54 o -6 18 2 1704.15 1280.67 586.85 o -4 18 2 14.86 -50.12 218.22 o -2 18 2 3613.20 4302.50 405.27 o 0 18 2 12.71 -66.86 243.86 o 2 18 2 1588.25 2744.60 421.35 o 4 18 2 148.86 187.14 229.46 o -5 19 2 683.88 853.92 272.07 o -3 19 2 264.55 265.29 243.49 o -1 19 2 94.79 119.20 307.60 o 3 19 2 322.29 572.97 341.82 o -4 20 2 276.18 280.89 282.29 o -2 20 2 1733.79 2788.66 377.97 o 0 20 2 60.60 70.91 300.11 o 2 20 2 327.72 661.18 355.79 o -1 21 2 21.50 146.70 306.37 o -11 1 3 255.57 121.72 133.91 o -9 1 3 9708.60 8856.27 416.92 o -7 1 3 238.37 181.18 77.39 o -5 1 3 20110.82 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