data_2240116 _cell_angle_alpha 90.000 _cell_angle_beta 108.696 _cell_angle_gamma 90.000 _cell_length_a 26.6396 _cell_length_b 12.9853 _cell_length_c 23.2326 _exptl_crystal_F_000 3520.00 _reflns_d_resolution_high 0.8100 _[local]_cod_data_source_file bt6991Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 825.85 _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 2 0 0 1491.79 15.26 7.63 o 4 0 0 4167.04 5736.45 205.96 o 6 0 0 15327.13 9474.30 335.64 o 8 0 0 41572.73 39036.57 634.17 o 10 0 0 8776.66 7856.84 226.36 o 12 0 0 282999.03 321122.72 5804.34 o 14 0 0 407.90 201.80 58.60 o 16 0 0 1373.94 1171.30 115.13 o 18 0 0 6.23 70.83 54.92 o 20 0 0 2167.90 2364.76 274.62 o 22 0 0 2162.19 2280.85 289.87 o 24 0 0 32594.89 29971.45 1113.73 o 26 0 0 13063.26 13303.69 678.92 o 28 0 0 1039.92 457.70 175.45 o 30 0 0 1109.56 1350.20 282.25 o 1 1 0 18961.05 20916.70 541.61 o 3 1 0 174950.92 171146.42 3001.76 o 5 1 0 32147.16 33912.60 469.60 o 7 1 0 27203.25 27986.46 509.22 o 9 1 0 9022.09 7054.58 148.68 o 11 1 0 806.39 640.21 44.80 o 13 1 0 74.65 78.90 27.72 o 15 1 0 1926.96 2228.23 92.90 o 17 1 0 9383.16 9736.06 265.62 o 19 1 0 7786.14 7615.09 240.25 o 21 1 0 948.43 972.80 134.53 o 23 1 0 5861.72 6350.59 526.35 o 25 1 0 6324.23 4883.72 309.84 o 27 1 0 634.79 600.70 137.47 o 29 1 0 488.83 589.26 194.52 o 31 1 0 20.78 107.58 105.08 o 0 2 0 2878.61 2235.08 83.91 o 2 2 0 28825.60 29783.82 463.77 o 4 2 0 1570.81 762.68 40.07 o 6 2 0 4043.90 2741.29 80.09 o 8 2 0 1172.40 1316.86 68.14 o 10 2 0 11862.14 10350.39 204.67 o 12 2 0 19900.53 20447.94 353.33 o 14 2 0 493.65 460.48 44.72 o 16 2 0 209.87 97.55 41.69 o 18 2 0 285.16 194.39 50.23 o 20 2 0 383.15 374.52 77.14 o 22 2 0 1192.96 1341.75 128.98 o 24 2 0 4756.41 4081.18 280.49 o 26 2 0 65.27 195.52 114.42 o 28 2 0 15.09 30.98 88.88 o 30 2 0 1181.65 1335.34 194.18 o 1 3 0 8630.98 12985.27 173.71 o 3 3 0 5462.84 5099.40 205.89 o 5 3 0 2846.00 2432.93 126.62 o 7 3 0 1346.17 2198.05 98.31 o 9 3 0 22003.50 21058.36 430.51 o 11 3 0 122.84 213.09 40.48 o 13 3 0 13071.93 12047.57 261.90 o 15 3 0 810.47 678.65 69.25 o 17 3 0 300.35 196.61 52.17 o 19 3 0 15.83 -12.63 41.76 o 21 3 0 121.30 169.00 57.55 o 23 3 0 1167.71 1248.22 131.67 o 25 3 0 577.25 455.86 217.41 o 27 3 0 2609.65 2369.33 408.11 o 29 3 0 140.62 217.41 113.27 o 0 4 0 41.48 79.21 33.47 o 2 4 0 61.02 453.12 29.68 o 4 4 0 4144.02 6348.09 131.34 o 6 4 0 430.83 519.95 39.58 o 8 4 0 702.53 711.94 47.46 o 10 4 0 18734.69 17486.21 274.12 o 12 4 0 13257.28 13201.68 229.46 o 14 4 0 8475.03 7889.18 212.95 o 16 4 0 6923.88 6343.32 189.56 o 18 4 0 176.39 221.52 59.32 o 20 4 0 4353.53 4229.39 184.35 o 22 4 0 155.10 155.16 61.44 o 24 4 0 471.33 274.98 88.22 o 26 4 0 2380.37 2269.19 223.80 o 28 4 0 3311.47 3662.95 720.87 o 30 4 0 157.63 289.54 123.71 o 1 5 0 33334.73 32258.18 388.17 o 3 5 0 1025.79 905.74 45.29 o 5 5 0 36752.23 39976.20 473.48 o 7 5 0 14632.18 20243.17 302.20 o 9 5 0 27808.21 31644.63 484.44 o 11 5 0 1749.66 1590.93 78.63 o 13 5 0 8503.43 8035.35 206.17 o 15 5 0 3611.65 4384.36 157.45 o 17 5 0 3740.70 4126.81 175.62 o 19 5 0 11247.68 11036.84 281.89 o 21 5 0 12.15 111.56 59.61 o 23 5 0 692.89 598.86 96.89 o 25 5 0 289.12 418.64 85.98 o 27 5 0 1135.54 1242.12 198.33 o 29 5 0 11.87 122.42 109.69 o 0 6 0 2553.55 3370.99 126.03 o 2 6 0 3682.62 3857.40 102.91 o 4 6 0 583.11 569.59 41.71 o 6 6 0 9237.02 8539.04 149.03 o 8 6 0 10109.65 10607.65 415.09 o 10 6 0 2460.70 2316.37 141.62 o 12 6 0 8297.13 8396.49 214.78 o 14 6 0 136.79 40.81 45.21 o 16 6 0 5465.42 6010.09 196.20 o 18 6 0 4221.37 4071.46 182.75 o 20 6 0 2426.18 2460.17 156.62 o 22 6 0 6.04 49.77 68.21 o 24 6 0 1578.05 1580.36 139.40 o 26 6 0 96.22 34.10 69.92 o 28 6 0 99.69 80.38 110.48 o 1 7 0 16800.68 19834.95 277.58 o 3 7 0 438.18 725.27 49.67 o 5 7 0 174.71 264.50 35.54 o 7 7 0 12295.94 14172.55 219.92 o 9 7 0 696.38 626.08 56.93 o 11 7 0 67.38 25.84 40.37 o 13 7 0 788.20 862.32 86.86 o 15 7 0 10933.64 11595.13 284.37 o 17 7 0 367.19 423.69 96.99 o 19 7 0 3154.32 3377.63 296.18 o 21 7 0 429.69 515.34 89.19 o 23 7 0 192.40 239.45 118.91 o 25 7 0 432.06 582.06 102.68 o 27 7 0 906.62 964.90 162.70 o 0 8 0 352.85 309.54 60.37 o 2 8 0 825.92 1077.71 60.58 o 4 8 0 389.17 486.96 46.22 o 6 8 0 344.68 492.16 47.17 o 8 8 0 3807.19 4252.20 152.89 o 10 8 0 1891.05 1944.74 115.92 o 12 8 0 0.14 45.70 48.45 o 14 8 0 2936.47 2897.63 182.83 o 16 8 0 84.31 203.00 63.84 o 18 8 0 10.03 41.43 70.47 o 20 8 0 350.79 473.78 108.21 o 22 8 0 182.47 223.62 96.09 o 24 8 0 993.97 913.26 171.60 o 26 8 0 1007.53 953.64 269.73 o 1 9 0 970.24 1047.07 66.54 o 3 9 0 130.20 49.32 31.80 o 5 9 0 1931.10 1806.47 93.25 o 7 9 0 3859.85 4020.73 243.15 o 9 9 0 1360.27 1112.72 114.75 o 11 9 0 698.08 766.67 104.48 o 13 9 0 4207.40 4812.30 319.78 o 15 9 0 228.30 179.08 76.80 o 17 9 0 623.17 534.84 104.32 o 19 9 0 10.62 85.18 111.74 o 21 9 0 325.50 326.63 103.25 o 23 9 0 0.72 -72.88 72.88 o 25 9 0 241.64 239.57 111.33 o 0 10 0 201.85 72.47 80.91 o 2 10 0 1310.85 1400.79 112.47 o 4 10 0 414.45 404.06 101.43 o 6 10 0 7695.50 7205.88 210.20 o 8 10 0 299.20 174.50 76.28 o 10 10 0 2407.64 2075.42 162.55 o 12 10 0 1334.60 1495.76 145.48 o 14 10 0 9885.24 9599.54 326.68 o 16 10 0 936.49 1027.18 132.31 o 18 10 0 684.55 616.13 116.88 o 20 10 0 4.38 77.80 88.56 o 22 10 0 212.97 167.80 97.35 o 24 10 0 0.25 79.95 93.10 o 1 11 0 1976.62 1903.58 138.49 o 3 11 0 1921.22 2075.15 143.41 o 5 11 0 631.39 538.75 103.47 o 7 11 0 1237.41 1071.67 175.24 o 9 11 0 1522.62 1568.36 204.97 o 11 11 0 1178.38 1096.11 183.16 o 13 11 0 2288.34 2288.15 254.13 o 15 11 0 49.65 39.54 76.78 o 17 11 0 114.16 36.34 82.99 o 19 11 0 64.61 -46.88 76.52 o 21 11 0 500.45 473.67 124.31 o 0 12 0 557.70 1074.23 163.92 o 2 12 0 1999.55 2108.32 151.62 o 4 12 0 1425.77 1143.02 136.53 o 6 12 0 1467.87 908.02 171.60 o 8 12 0 2029.02 2149.18 282.25 o 10 12 0 1931.46 2222.51 427.18 o 12 12 0 35.60 -43.23 96.64 o 14 12 0 96.69 -20.84 110.48 o 16 12 0 113.20 179.83 125.99 o 18 12 0 1177.20 815.59 195.50 o 20 12 0 66.21 102.98 134.85 o 1 13 0 7537.21 7189.06 255.33 o 3 13 0 2478.45 3215.82 225.88 o 5 13 0 6341.02 5877.01 1052.70 o 7 13 0 4206.16 3877.00 411.93 o 9 13 0 303.65 268.75 228.85 o 11 13 0 278.60 258.19 139.00 o 13 13 0 1857.54 2269.97 274.62 o 15 13 0 3.33 203.72 135.57 o 17 13 0 157.45 619.22 183.24 o 0 14 0 69.42 0.00 144.94 o 2 14 0 1563.16 1292.94 158.06 o 4 14 0 2202.34 1904.40 369.97 o 6 14 0 1124.41 1605.76 231.94 o 8 14 0 46.02 -75.92 112.89 o 10 14 0 3304.09 3022.85 335.64 o 12 14 0 1.70 -21.61 175.45 o 14 14 0 105.71 170.36 148.75 o 1 15 0 1557.00 1970.18 234.22 o 3 15 0 40.38 34.41 125.99 o 5 15 0 221.42 79.71 132.07 o 7 15 0 472.28 741.54 180.16 o 9 15 0 70.44 19.59 156.38 o -31 1 1 41.03 -57.56 87.90 o -29 1 1 681.62 596.36 139.00 o -27 1 1 2.26 1.97 82.44 o -25 1 1 42.51 -63.85 72.67 o -23 1 1 786.64 598.03 194.52 o -21 1 1 965.31 828.33 225.03 o -19 1 1 1602.36 1109.74 177.06 o -17 1 1 3594.75 3790.68 115.26 o -15 1 1 15850.36 16266.83 266.01 o -13 1 1 2277.62 2280.44 85.05 o -11 1 1 104.74 80.68 24.14 o -9 1 1 323.89 780.13 64.96 o -7 1 1 642.43 1134.05 77.92 o -5 1 1 52128.44 54046.89 826.03 o -3 1 1 4473.36 2977.00 125.87 o -1 1 1 5.93 76.28 30.51 o 1 1 1 336.42 913.38 31.04 o 3 1 1 58928.68 71437.54 1278.34 o 5 1 1 6056.69 4792.07 99.97 o 7 1 1 39.74 288.93 33.24 o 9 1 1 3679.50 3557.61 99.06 o 11 1 1 4491.24 5834.26 124.58 o 13 1 1 776.92 916.85 64.37 o 15 1 1 35.97 151.02 39.36 o 17 1 1 3418.83 3436.96 174.23 o 19 1 1 154.71 127.54 56.92 o 21 1 1 381.60 241.24 84.30 o 23 1 1 198.19 61.03 114.42 o 25 1 1 115.58 90.15 88.88 o 27 1 1 381.66 183.08 141.12 o 29 1 1 1.41 -80.91 80.91 o -30 2 1 1224.83 1138.26 186.89 o -28 2 1 0.93 -76.02 76.97 o -26 2 1 642.60 712.27 135.57 o -24 2 1 467.89 601.43 121.28 o -22 2 1 268.80 151.10 67.44 o -20 2 1 1298.42 1312.98 102.19 o -18 2 1 1.45 -0.35 38.69 o -16 2 1 21964.29 21163.41 383.25 o -14 2 1 583.03 830.75 59.57 o -12 2 1 893.07 528.80 53.19 o -10 2 1 11259.02 12211.58 301.69 o -8 2 1 68.86 166.31 30.15 o -6 2 1 12.83 371.61 35.48 o -4 2 1 10354.94 13129.76 207.71 o -2 2 1 50850.87 64667.88 845.03 o 0 2 1 10570.09 8277.40 166.17 o 2 2 1 1419.63 3187.10 75.63 o 4 2 1 203.57 437.50 45.47 o 6 2 1 1788.39 1687.04 68.04 o 8 2 1 1290.67 1101.56 61.73 o 10 2 1 19356.20 23354.25 378.91 o 12 2 1 11336.33 13401.80 260.91 o 14 2 1 4558.74 4562.52 116.85 o 16 2 1 1473.43 1333.96 110.92 o 18 2 1 43.51 42.69 48.05 o 20 2 1 1036.73 1146.75 115.60 o 22 2 1 578.31 568.63 112.89 o 24 2 1 1386.97 1060.33 213.59 o 26 2 1 1794.84 1690.61 196.38 o 28 2 1 68.26 62.06 98.81 o 30 2 1 528.55 532.14 167.82 o -29 3 1 1097.10 1019.64 174.75 o -27 3 1 0.47 -101.87 106.80 o -25 3 1 2160.46 2386.82 223.41 o -23 3 1 2286.51 2380.86 147.48 o -21 3 1 1646.77 1474.48 132.13 o -19 3 1 237.29 106.85 49.52 o -17 3 1 5013.90 4707.82 159.85 o -15 3 1 2866.59 2300.20 118.15 o -13 3 1 6391.37 5951.93 215.25 o -11 3 1 61.95 66.92 30.52 o -9 3 1 9929.34 8697.48 183.12 o -7 3 1 22265.21 25357.83 441.67 o -5 3 1 12159.82 11676.28 204.05 o -3 3 1 1804.76 1145.98 66.06 o -1 3 1 669.10 883.89 57.43 o 1 3 1 12527.78 14840.39 204.70 o 3 3 1 6826.62 5729.95 103.54 o 5 3 1 14827.54 13787.08 219.97 o 7 3 1 4476.45 4971.99 105.66 o 9 3 1 1680.55 1785.54 71.31 o 11 3 1 10579.29 10647.88 192.58 o 13 3 1 13184.04 14821.33 252.10 o 15 3 1 430.42 318.43 44.39 o 17 3 1 105.49 149.30 48.54 o 19 3 1 807.95 1001.68 94.99 o 21 3 1 2351.89 1845.21 217.36 o 23 3 1 2430.36 2716.26 186.30 o 25 3 1 5272.18 5061.72 320.91 o 27 3 1 1191.97 1065.65 293.69 o 29 3 1 14.56 -20.11 88.88 o -30 4 1 28.65 75.59 133.49 o -28 4 1 250.82 403.32 126.67 o -26 4 1 7.93 26.37 94.28 o -24 4 1 344.10 433.99 83.06 o -22 4 1 98.42 48.78 56.84 o -20 4 1 2384.64 2048.92 133.66 o -18 4 1 245.43 167.95 53.19 o -16 4 1 4936.57 3917.02 152.65 o -14 4 1 2143.76 2765.79 129.83 o -12 4 1 16809.16 16527.47 313.11 o -10 4 1 1794.98 2799.92 107.27 o -8 4 1 2644.66 2910.32 97.82 o -6 4 1 1899.43 2972.78 79.74 o -4 4 1 16472.50 17319.74 225.09 o -2 4 1 74.54 92.29 17.65 o 0 4 1 7920.64 6997.36 126.33 o 2 4 1 951.74 904.04 40.61 o 4 4 1 489.91 403.45 33.08 o 6 4 1 2506.38 3427.97 87.35 o 8 4 1 548.27 445.32 40.51 o 10 4 1 358.15 729.26 52.18 o 12 4 1 1176.14 1463.72 136.64 o 14 4 1 4629.77 4469.62 150.14 o 16 4 1 179.87 59.20 43.74 o 18 4 1 1372.96 1262.19 103.85 o 20 4 1 3177.71 3011.06 244.43 o 22 4 1 1692.00 1862.74 195.64 o 24 4 1 394.10 369.03 94.59 o 26 4 1 2321.23 2555.39 237.15 o 28 4 1 37.71 56.61 114.42 o -29 5 1 15.79 61.03 104.25 o -27 5 1 23.82 30.51 97.09 o -25 5 1 833.81 1088.25 136.04 o -23 5 1 1614.89 1457.50 126.91 o -21 5 1 6718.11 6984.31 289.57 o -19 5 1 1503.64 1425.11 133.93 o -17 5 1 154.74 236.01 58.95 o -15 5 1 247.63 384.21 61.44 o -13 5 1 23502.81 23880.44 423.61 o -11 5 1 5373.34 6353.50 141.84 o -9 5 1 373.37 739.82 53.07 o -7 5 1 6172.34 5424.99 251.10 o -5 5 1 1628.70 1487.80 64.20 o -3 5 1 5099.00 4973.82 96.80 o -1 5 1 1335.14 963.91 42.86 o 1 5 1 1026.40 609.53 36.76 o 3 5 1 2682.67 2558.49 137.71 o 5 5 1 5798.93 6419.95 148.97 o 7 5 1 5192.25 4156.47 162.95 o 9 5 1 827.37 1285.71 69.34 o 11 5 1 9967.94 9710.88 190.84 o 13 5 1 12128.94 11681.94 261.93 o 15 5 1 26.12 69.61 46.87 o 17 5 1 3048.80 3172.42 161.20 o 19 5 1 171.79 189.47 63.03 o 21 5 1 1024.77 1157.43 161.85 o 23 5 1 1966.34 2224.64 155.91 o 25 5 1 0.67 61.52 78.54 o 27 5 1 26.23 72.76 105.08 o 29 5 1 1372.19 1672.97 212.60 o -28 6 1 641.29 884.17 166.95 o -26 6 1 2354.45 2335.96 192.68 o -24 6 1 577.02 503.73 91.73 o -22 6 1 851.54 1008.67 110.86 o -20 6 1 4101.89 4125.36 196.51 o -18 6 1 1002.31 1012.12 100.38 o -16 6 1 44077.19 45161.63 729.78 o -14 6 1 4997.91 4464.92 165.97 o -12 6 1 14264.58 13905.14 292.41 o -10 6 1 17820.38 17546.86 285.23 o -8 6 1 5652.72 6590.12 127.62 o -6 6 1 17132.74 17212.87 244.14 o -4 6 1 58110.70 62879.80 720.65 o -2 6 1 1951.95 1326.09 65.20 o 0 6 1 3511.10 3146.21 79.15 o 2 6 1 3428.80 4413.40 97.11 o 4 6 1 153.28 52.91 24.40 o 6 6 1 10.98 123.14 26.88 o 8 6 1 18088.81 20747.23 407.95 o 10 6 1 34556.58 35162.77 497.70 o 12 6 1 182.15 145.48 48.21 o 14 6 1 12374.20 12292.19 280.34 o 16 6 1 14.09 45.05 50.18 o 18 6 1 12914.61 13363.74 612.18 o 20 6 1 24488.75 24381.80 540.61 o 22 6 1 4932.08 5080.77 222.30 o 24 6 1 433.73 237.59 79.72 o 26 6 1 609.90 816.21 130.10 o 28 6 1 131.56 159.84 113.64 o -27 7 1 184.91 286.70 90.64 o -25 7 1 705.13 834.42 166.26 o -23 7 1 2465.47 2741.40 174.67 o -21 7 1 242.79 312.43 121.11 o -19 7 1 94.60 132.59 69.37 o -17 7 1 110.69 62.49 57.56 o -15 7 1 38853.14 39148.08 655.36 o -13 7 1 14968.15 14080.20 309.39 o -11 7 1 7746.15 7694.71 205.33 o -9 7 1 17352.18 16428.69 317.48 o -7 7 1 6613.95 5537.76 122.66 o -5 7 1 581.45 570.79 45.68 o -3 7 1 100947.31 108262.27 1201.05 o -1 7 1 15860.35 16012.23 289.41 o 1 7 1 22678.40 21141.97 289.57 o 3 7 1 6555.46 6467.01 228.31 o 5 7 1 2409.95 2517.45 84.20 o 7 7 1 8539.96 7758.98 147.93 o 9 7 1 1415.58 978.37 68.91 o 11 7 1 13289.21 13312.91 286.55 o 13 7 1 15312.16 15296.65 379.86 o 15 7 1 2717.78 2878.93 156.06 o 17 7 1 1557.59 1591.55 123.06 o 19 7 1 2359.96 2573.65 204.79 o 21 7 1 5514.17 5824.47 231.25 o 23 7 1 4635.33 5445.15 247.93 o 25 7 1 1371.98 1579.33 177.38 o 27 7 1 2291.92 2415.88 266.64 o -26 8 1 5080.12 5596.49 317.52 o -24 8 1 382.99 575.53 122.34 o -22 8 1 1555.31 1819.04 193.21 o -20 8 1 5724.97 5412.02 357.77 o -18 8 1 944.54 1050.28 109.38 o -16 8 1 5118.58 5306.84 208.10 o -14 8 1 3489.47 3494.92 168.57 o -12 8 1 317.19 195.67 68.27 o -10 8 1 7055.58 6659.73 188.07 o -8 8 1 529.62 583.06 56.68 o -6 8 1 12011.51 11436.53 196.77 o -4 8 1 12798.92 12609.20 208.35 o -2 8 1 14476.36 13545.74 217.71 o 0 8 1 30533.00 29521.13 390.67 o 2 8 1 1211.69 1561.54 73.58 o 4 8 1 21378.42 21158.04 302.77 o 6 8 1 10.31 34.27 30.13 o 8 8 1 5306.39 5346.22 142.44 o 10 8 1 19480.99 19355.66 371.24 o 12 8 1 765.44 716.66 80.13 o 14 8 1 2158.32 2098.83 134.48 o 16 8 1 5745.70 6699.32 356.00 o 18 8 1 449.13 645.92 114.34 o 20 8 1 5102.96 5161.83 286.22 o 22 8 1 1082.44 1012.79 145.84 o 24 8 1 959.89 1401.99 238.75 o 26 8 1 1358.35 1283.06 219.00 o -25 9 1 1875.95 2107.90 207.04 o -23 9 1 2474.46 3079.71 235.83 o -21 9 1 306.95 275.64 199.82 o -19 9 1 8.29 56.89 79.58 o -17 9 1 221.37 213.59 113.27 o -15 9 1 568.90 529.85 103.46 o -13 9 1 1574.80 1595.67 144.30 o -11 9 1 944.17 953.61 89.36 o -9 9 1 651.24 677.50 74.43 o -7 9 1 5991.63 5527.84 149.46 o -5 9 1 178.01 211.13 40.17 o -3 9 1 4788.26 4078.20 115.31 o -1 9 1 2.25 30.16 33.55 o 1 9 1 697.89 587.26 51.32 o 3 9 1 3627.06 3671.01 150.86 o 5 9 1 578.44 576.31 63.21 o 7 9 1 4270.03 3805.19 158.97 o 9 9 1 5.96 -45.20 45.20 o 11 9 1 115.96 108.13 67.14 o 13 9 1 4047.27 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