#------------------------------------------------------------------------------ #$Date: 2022-10-07 20:24:22 +0300 (Fri, 07 Oct 2022) $ #$Revision: 278488 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/01/3500130.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500130 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 26.1308 _cell_length_b 26.1308 _cell_length_c 5.4539 _exptl_crystal_F_000 1576.00 _reflns_d_resolution_high 0.8303 _cod_data_source_file jw1358.fcf _cod_data_source_block jw1358 _shelx_title ' jw1358 in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.57 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z' '-y+3/4, x+1/4, z+1/4' 'y+1/4, -x+1/4, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' '-y+5/4, x+3/4, z+3/4' 'y+3/4, -x+3/4, z+3/4' '-x, -y, -z' 'x, y-1/2, -z' 'y-3/4, -x-1/4, -z-1/4' '-y-1/4, x-1/4, -z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' '-y+1/4, x+1/4, -z+1/4' 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 0 2 0 268.05 245.98 5.01 o 2 2 0 1303.47 1139.16 21.73 o -2 4 0 1084.50 1111.93 17.09 o 0 4 0 1481.10 1531.92 23.36 o 2 4 0 80365.28 74738.27 975.35 o 4 4 0 4508.98 4155.19 58.37 o -4 6 0 84429.68 77264.10 1102.01 o -2 6 0 14407.40 13097.39 196.86 o 0 6 0 3006.22 2618.67 37.61 o 2 6 0 8697.86 8168.96 133.43 o 4 6 0 28639.31 26676.21 365.51 o 6 6 0 485.87 462.81 11.09 o -6 8 0 38342.77 37174.05 506.49 o -4 8 0 593.79 620.70 14.11 o -2 8 0 985.61 901.96 17.26 o 0 8 0 42764.88 39404.22 536.62 o 2 8 0 24307.17 23083.26 330.01 o 4 8 0 1927.28 2104.68 35.46 o 6 8 0 1272.33 1271.28 21.63 o 8 8 0 5253.26 5113.06 73.32 o -8 10 0 1341.42 1576.89 28.39 o -6 10 0 765.08 891.80 19.06 o -4 10 0 8508.80 8797.34 128.33 o -2 10 0 1279.17 1294.58 23.01 o 0 10 0 8787.18 9241.36 135.07 o 2 10 0 3599.91 3537.45 51.92 o 4 10 0 3158.24 3094.91 45.82 o 6 10 0 3038.56 2967.18 52.48 o 8 10 0 687.23 681.92 22.31 o 10 10 0 6542.02 6732.01 121.49 o -10 12 0 366.59 338.74 13.92 o -8 12 0 309.94 296.39 11.24 o -6 12 0 3879.96 4136.29 82.44 o -4 12 0 8551.45 8878.37 130.26 o -2 12 0 3188.88 3228.32 50.61 o 0 12 0 2049.44 2455.83 39.77 o 2 12 0 7339.69 7666.36 112.93 o 4 12 0 5535.40 5572.30 88.81 o 6 12 0 8654.63 8410.93 131.34 o 8 12 0 1649.18 1633.98 35.75 o 10 12 0 2089.18 1889.27 35.01 o 12 12 0 123.46 174.17 8.67 o -12 14 0 2498.07 2371.53 35.16 o -10 14 0 1779.93 1433.54 26.85 o -8 14 0 7529.90 7456.79 89.93 o -6 14 0 6230.84 6486.03 104.42 o -4 14 0 11843.88 12719.79 209.13 o -2 14 0 51.36 27.98 8.55 o 0 14 0 7253.72 7342.36 122.01 o 2 14 0 3522.79 3938.78 69.14 o 4 14 0 1281.80 1386.39 28.55 o 6 14 0 1612.90 1519.61 30.85 o 8 14 0 902.60 820.93 15.53 o 10 14 0 55.54 56.54 6.86 o 12 14 0 48.96 37.40 7.44 o 14 14 0 4448.79 4381.67 55.03 o -14 16 0 127.31 121.09 9.99 o -12 16 0 977.44 1054.91 21.33 o -10 16 0 7090.21 6905.09 81.93 o -8 16 0 2111.12 2102.43 28.40 o -6 16 0 711.18 718.67 14.46 o -4 16 0 83.54 64.15 7.55 o -2 16 0 434.58 494.47 12.67 o 0 16 0 1929.77 2145.63 37.09 o 2 16 0 2644.81 2632.09 38.37 o 4 16 0 2167.13 2136.50 30.43 o 6 16 0 2314.89 2181.53 27.21 o 8 16 0 503.30 403.11 11.20 o 10 16 0 101.20 101.04 9.38 o 12 16 0 2125.56 1975.86 30.45 o 14 16 0 2211.56 2097.54 31.76 o 16 16 0 3007.86 3186.66 56.11 o -16 18 0 3.11 14.38 10.92 o -14 18 0 230.29 260.78 14.71 o -12 18 0 100.65 112.38 11.89 o -10 18 0 173.70 132.58 9.53 o -8 18 0 24.46 40.05 8.01 o -6 18 0 98.70 95.27 7.97 o -4 18 0 102.36 143.00 8.28 o -2 18 0 2061.08 2091.35 29.09 o 0 18 0 191.00 217.02 8.99 o 2 18 0 3528.80 3807.74 47.19 o 4 18 0 772.52 766.51 15.52 o 6 18 0 13217.94 12857.17 138.38 o 8 18 0 0.39 -7.52 7.52 o 10 18 0 934.57 963.19 20.15 o 12 18 0 2941.88 2872.71 39.84 o 14 18 0 980.35 1031.32 25.20 o 16 18 0 36.51 34.81 10.49 o 18 18 0 2805.35 2811.44 48.26 o -18 20 0 1082.31 1167.07 27.98 o -16 20 0 4208.72 4172.33 73.59 o -14 20 0 136.44 119.18 12.13 o -12 20 0 142.41 203.18 15.80 o -10 20 0 1158.19 1240.67 28.43 o -8 20 0 8.82 0.91 8.04 o -6 20 0 19.69 26.70 8.31 o -4 20 0 99.49 101.97 9.42 o -2 20 0 171.08 191.32 10.21 o 0 20 0 547.83 567.58 14.27 o 2 20 0 6.09 -2.47 7.30 o 4 20 0 3707.29 3829.00 49.92 o 6 20 0 729.60 799.14 18.68 o 8 20 0 16103.47 15738.45 184.18 o 10 20 0 14565.23 14783.21 209.24 o 12 20 0 3165.25 3156.18 53.10 o 14 20 0 1105.21 1168.78 28.95 o 16 20 0 5543.54 5766.13 97.05 o 18 20 0 213.11 228.76 14.39 o 20 20 0 1638.52 1688.28 37.11 o -20 22 0 254.20 233.25 13.84 o -18 22 0 26.77 36.79 10.62 o -16 22 0 0.06 1.07 11.55 o -14 22 0 142.54 133.76 13.58 o -12 22 0 542.72 510.03 19.56 o -10 22 0 143.95 90.30 11.88 o -8 22 0 419.00 420.03 15.79 o -6 22 0 1828.76 1714.16 46.08 o -4 22 0 68.54 80.98 11.12 o -2 22 0 811.12 908.05 20.26 o 0 22 0 2.82 9.59 11.62 o 2 22 0 7948.28 7979.72 98.05 o 4 22 0 2827.83 2812.15 46.70 o 6 22 0 5210.15 5437.64 88.04 o 8 22 0 4537.40 4542.39 68.86 o 10 22 0 1231.26 1258.56 29.20 o 12 22 0 12666.68 13370.21 190.51 o 14 22 0 4269.15 4633.21 75.66 o 16 22 0 268.26 272.42 15.10 o 18 22 0 0.23 5.08 11.09 o 20 22 0 104.46 101.08 12.66 o 22 22 0 0.03 13.35 14.78 o -20 24 0 23.28 14.12 20.90 o -18 24 0 96.77 113.52 13.29 o -16 24 0 264.70 265.03 15.57 o -14 24 0 325.39 349.75 17.89 o -12 24 0 80.18 59.56 12.07 o -10 24 0 3625.69 3502.84 64.63 o -8 24 0 502.66 550.02 19.05 o -6 24 0 1158.06 1056.40 26.70 o -4 24 0 1428.22 1278.24 29.55 o -2 24 0 1559.31 1651.32 34.33 o 0 24 0 2264.05 2233.85 41.41 o 2 24 0 58.45 73.45 11.42 o 4 24 0 20.93 10.86 10.80 o 6 24 0 103.77 122.59 12.41 o 8 24 0 1449.37 1632.84 37.64 o 10 24 0 2938.78 3166.96 53.39 o 12 24 0 1883.71 2004.60 37.55 o 14 24 0 3777.93 3957.25 64.67 o 16 24 0 12.28 11.77 9.94 o 18 24 0 1601.76 1514.47 34.97 o 20 24 0 220.35 208.05 43.59 o -16 26 0 615.25 606.60 21.81 o -14 26 0 769.73 810.78 24.92 o -12 26 0 1605.07 1679.21 37.33 o -10 26 0 1114.60 991.92 26.19 o -8 26 0 2762.04 2804.77 50.24 o -6 26 0 296.20 311.70 15.25 o -4 26 0 4.24 -10.00 10.00 o -2 26 0 148.37 154.41 12.35 o 0 26 0 391.61 371.77 18.09 o 2 26 0 430.87 464.62 18.93 o 4 26 0 149.52 139.02 12.72 o 6 26 0 275.29 315.02 14.95 o 8 26 0 278.80 305.73 15.59 o 10 26 0 83.70 87.69 12.39 o 12 26 0 521.67 593.66 19.82 o 14 26 0 2658.61 2546.84 45.77 o 16 26 0 2025.47 1995.42 50.22 o -14 28 0 941.99 855.99 42.85 o -12 28 0 1606.94 1454.35 33.75 o -10 28 0 504.31 561.94 19.11 o -8 28 0 89.90 128.21 12.75 o -6 28 0 98.79 75.67 11.82 o -4 28 0 67.42 37.94 11.38 o -2 28 0 301.01 260.45 13.72 o 0 28 0 2.49 -3.80 13.52 o 2 28 0 322.18 361.21 16.10 o 4 28 0 319.64 332.33 15.73 o 6 28 0 4.68 0.25 10.38 o 8 28 0 57.19 54.98 10.22 o 10 28 0 73.79 71.74 10.23 o 12 28 0 341.05 343.70 16.35 o 14 28 0 24.65 49.24 14.87 o -8 30 0 352.31 350.17 22.89 o -6 30 0 844.55 801.78 35.68 o -4 30 0 2959.62 3146.46 82.22 o -2 30 0 5.80 -5.14 10.07 o 0 30 0 25.92 26.09 9.99 o 2 30 0 48.37 50.49 10.60 o 4 30 0 190.30 238.95 18.56 o 6 30 0 103.82 93.89 12.29 o 8 30 0 323.24 371.02 19.74 o 0 1 1 54981.44 50628.88 557.77 o -1 2 1 14.27 13.10 3.12 o 1 2 1 472.57 365.10 7.73 o -2 3 1 812.18 758.02 11.28 o 0 3 1 36708.56 34210.37 357.85 o 2 3 1 6634.89 6116.16 64.86 o -3 4 1 4193.57 4143.88 44.67 o -1 4 1 3010.08 2900.10 35.79 o 1 4 1 33554.82 30636.52 319.59 o 3 4 1 671.47 609.12 10.75 o -4 5 1 2744.25 2737.27 32.13 o -2 5 1 1467.95 1578.38 18.64 o 0 5 1 57302.64 53186.62 567.93 o 2 5 1 14669.51 14463.87 160.63 o 4 5 1 817.82 786.69 11.32 o -5 6 1 933.32 948.84 13.57 o -3 6 1 2140.72 2213.64 23.90 o -1 6 1 60370.88 57142.07 539.00 o 1 6 1 81425.59 76287.81 836.14 o 3 6 1 9392.05 8743.69 94.81 o 5 6 1 5169.47 5015.94 52.68 o -6 7 1 361.44 419.90 7.95 o -4 7 1 7733.52 7374.21 77.87 o -2 7 1 15598.76 14605.62 138.82 o 0 7 1 34107.15 32758.13 359.59 o 2 7 1 760.38 748.01 11.51 o 4 7 1 62.69 80.04 4.36 o 6 7 1 9645.17 9137.92 91.75 o -7 8 1 3971.98 4002.86 45.59 o -5 8 1 3737.01 3902.86 44.13 o -3 8 1 19.03 10.66 3.32 o -1 8 1 6327.68 6182.65 62.74 o 1 8 1 1641.77 1600.70 20.18 o 3 8 1 2752.39 2873.19 31.56 o 5 8 1 1388.10 1335.34 17.81 o 7 8 1 7747.66 8171.00 87.02 o -8 9 1 6689.00 7291.72 85.83 o -6 9 1 16.22 14.20 4.52 o -4 9 1 2648.15 2601.66 29.78 o -2 9 1 128.86 103.38 4.65 o 0 9 1 6426.98 6298.65 71.39 o 2 9 1 1117.72 1197.60 15.90 o 4 9 1 511.39 493.57 8.96 o 6 9 1 9353.86 9901.14 108.06 o 8 9 1 10884.20 11145.43 129.39 o -9 10 1 5795.98 6053.38 70.55 o -7 10 1 964.58 1095.71 16.79 o -5 10 1 641.47 630.75 10.98 o -3 10 1 466.63 451.22 8.72 o -1 10 1 1704.46 1749.30 21.58 o 1 10 1 304.29 364.22 8.46 o 3 10 1 22696.99 23220.37 253.57 o 5 10 1 11063.02 11540.60 118.97 o 7 10 1 1817.56 2090.81 28.25 o 9 10 1 5739.87 5662.40 68.32 o -10 11 1 279.66 258.87 8.97 o -8 11 1 1712.02 1674.29 25.19 o -6 11 1 2213.92 2177.50 28.20 o -4 11 1 177.95 161.66 6.22 o -2 11 1 4318.26 4215.38 51.16 o 0 11 1 7257.32 7223.39 79.48 o 2 11 1 17.30 20.67 5.12 o 4 11 1 645.05 619.14 11.84 o 6 11 1 532.47 496.10 10.49 o 8 11 1 1100.73 1029.80 18.03 o 10 11 1 376.50 369.90 9.76 o -11 12 1 1340.31 1334.33 14.42 o -9 12 1 667.77 792.30 12.44 o -7 12 1 2461.00 2564.12 33.76 o -5 12 1 385.11 361.90 9.77 o -3 12 1 2813.65 2635.94 32.84 o -1 12 1 2910.34 3390.40 42.41 o 1 12 1 3027.68 3214.15 40.34 o 3 12 1 13854.70 14375.20 160.14 o 5 12 1 5652.61 5684.16 66.38 o 7 12 1 43.94 85.53 6.52 o 9 12 1 2428.81 2266.69 25.76 o 11 12 1 537.64 582.77 9.24 o -12 13 1 2807.73 2604.80 24.17 o -10 13 1 0.05 -1.67 4.37 o -8 13 1 343.30 317.16 8.32 o -6 13 1 2360.03 2332.35 31.57 o -4 13 1 2903.57 2691.37 35.22 o -2 13 1 3046.26 2974.84 36.79 o 0 13 1 423.84 475.65 11.39 o 2 13 1 840.72 858.12 15.92 o 4 13 1 958.61 1082.60 17.96 o 6 13 1 3090.60 3099.37 40.36 o 8 13 1 704.43 766.20 11.65 o 10 13 1 865.42 935.07 12.12 o 12 13 1 1144.27 1147.07 14.16 o -13 14 1 22.56 32.05 5.57 o -11 14 1 1310.84 1418.43 15.95 o -9 14 1 582.25 612.46 9.37 o -7 14 1 5139.00 4888.93 44.50 o -5 14 1 4178.06 4260.17 45.23 o -3 14 1 1537.63 1840.36 27.38 o -1 14 1 732.72 755.38 16.00 o 1 14 1 3006.37 3014.32 40.28 o 3 14 1 3259.20 3602.56 47.08 o 5 14 1 2369.04 2550.48 32.36 o 7 14 1 1336.84 1271.42 14.81 o 9 14 1 0.06 -3.26 4.36 o 11 14 1 171.37 173.70 6.21 o 13 14 1 31.97 26.14 5.42 o -14 15 1 2062.45 2025.90 22.60 o -12 15 1 566.41 608.22 10.42 o -10 15 1 238.88 250.17 7.16 o -8 15 1 407.72 403.14 7.95 o -6 15 1 2236.00 2125.67 20.69 o -4 15 1 61.77 59.15 5.26 o -2 15 1 4.30 10.17 4.96 o 0 15 1 3154.77 3065.02 31.81 o 2 15 1 9385.14 9383.81 102.05 o 4 15 1 1253.49 1227.30 15.16 o 6 15 1 2881.57 2526.76 23.58 o 8 15 1 2791.74 2688.87 24.46 o 10 15 1 1.61 3.33 4.80 o 12 15 1 1.63 5.75 5.17 o 14 15 1 2250.07 2188.94 22.72 o -15 16 1 2165.95 2214.35 29.44 o -13 16 1 1473.46 1384.13 17.40 o -11 16 1 890.79 894.94 12.97 o -9 16 1 134.81 141.83 6.02 o -7 16 1 66.44 65.20 5.33 o -5 16 1 167.79 203.34 6.14 o -3 16 1 319.49 334.18 7.19 o -1 16 1 127.59 111.14 5.44 o 1 16 1 1.82 3.19 5.21 o 3 16 1 1088.18 999.46 12.95 o 5 16 1 2517.77 2374.93 21.71 o 7 16 1 156.36 169.36 6.29 o 9 16 1 1090.21 1076.33 13.93 o 11 16 1 222.33 209.45 7.08 o 13 16 1 1554.60 1540.21 17.41 o 15 16 1 1049.99 1100.32 18.69 o -16 17 1 1091.30 1114.41 19.92 o -14 17 1 701.85 688.36 15.12 o -12 17 1 63.08 43.68 6.18 o -10 17 1 339.07 343.56 8.23 o -8 17 1 294.33 310.21 8.02 o -6 17 1 1092.44 1063.11 13.75 o -4 17 1 98.08 79.71 5.36 o -2 17 1 873.95 953.33 12.25 o 0 17 1 924.34 841.02 11.91 o 2 17 1 137.33 159.49 6.17 o 4 17 1 565.94 535.80 9.69 o 6 17 1 329.44 343.33 7.80 o 8 17 1 54.37 58.46 5.64 o 10 17 1 147.13 155.89 7.41 o 12 17 1 890.80 851.03 12.62 o 14 17 1 113.97 97.40 7.95 o 16 17 1 345.35 317.11 11.10 o -17 18 1 3289.28 3317.73 42.11 o -15 18 1 67.87 93.57 8.58 o -13 18 1 404.92 415.81 11.32 o -11 18 1 20.95 22.75 5.86 o -9 18 1 473.59 484.03 9.60 o -7 18 1 85.71 95.45 6.09 o -5 18 1 12.08 13.25 4.99 o -3 18 1 55.83 47.37 5.43 o -1 18 1 1734.96 1728.74 18.52 o 1 18 1 1902.23 1813.42 18.97 o 3 18 1 1819.37 1710.35 19.57 o 5 18 1 1190.73 1131.55 14.46 o 7 18 1 197.48 242.99 8.10 o 9 18 1 1183.38 1131.84 14.94 o 11 18 1 1113.25 1137.98 17.28 o 13 18 1 445.44 425.41 12.27 o 15 18 1 1437.29 1413.18 21.59 o 17 18 1 788.09 851.45 16.76 o -18 19 1 231.69 214.36 10.23 o -16 19 1 47.36 51.04 8.84 o -14 19 1 88.25 104.00 8.74 o -12 19 1 482.13 493.01 12.36 o -10 19 1 107.20 72.22 6.74 o -8 19 1 36.11 42.56 6.16 o -6 19 1 368.85 405.65 8.98 o -4 19 1 440.48 421.03 8.82 o -2 19 1 660.60 612.64 11.00 o 0 19 1 0.22 -5.06 5.06 o 2 19 1 843.05 743.21 11.63 o 4 19 1 2004.64 2047.87 21.87 o 6 19 1 3.48 2.73 5.52 o 8 19 1 4247.29 4145.77 37.46 o 10 19 1 1002.44 953.73 15.30 o 12 19 1 10.46 18.96 7.78 o 14 19 1 9038.56 9041.10 97.38 o 16 19 1 20.96 2.33 7.55 o 18 19 1 1075.06 1123.17 20.45 o -19 20 1 42.63 40.48 7.96 o -17 20 1 1120.34 1138.55 20.16 o -15 20 1 1132.79 1175.35 20.50 o -13 20 1 114.72 147.57 8.46 o -11 20 1 1267.50 1319.91 22.07 o -9 20 1 6.75 5.27 7.61 o -7 20 1 1279.72 1333.38 17.43 o -5 20 1 4.27 0.25 5.70 o -3 20 1 333.57 354.09 9.08 o -1 20 1 1059.70 1076.82 15.01 o 1 20 1 311.18 329.42 8.42 o 3 20 1 1696.21 1698.14 19.17 o 5 20 1 1314.37 1331.41 17.23 o 7 20 1 902.22 855.04 13.27 o 9 20 1 4638.34 4661.10 51.79 o 11 20 1 1576.12 1607.99 24.22 o 13 20 1 0.63 20.98 8.82 o 15 20 1 6.66 3.99 7.74 o 17 20 1 2377.18 2493.56 32.27 o 19 20 1 118.17 106.46 8.48 o -20 21 1 4.70 2.44 6.90 o -18 21 1 699.82 690.38 15.04 o -16 21 1 569.30 604.62 14.55 o -14 21 1 640.56 678.86 15.67 o -12 21 1 612.22 664.21 15.91 o -10 21 1 3304.55 3277.51 41.04 o -8 21 1 13.25 22.04 7.74 o -6 21 1 26.55 41.62 7.44 o -4 21 1 101.58 115.65 7.41 o -2 21 1 8.05 5.19 5.89 o 0 21 1 391.44 425.36 9.70 o 2 21 1 2321.31 2321.75 24.63 o 4 21 1 3278.75 3200.68 31.56 o 6 21 1 5653.24 5724.51 59.31 o 8 21 1 470.19 496.87 12.38 o 10 21 1 1371.40 1485.09 23.84 o 12 21 1 5.30 2.07 8.27 o 14 21 1 50.70 42.02 8.66 o 16 21 1 3252.17 3392.87 46.30 o 18 21 1 123.25 138.20 10.23 o 20 21 1 115.73 139.87 9.88 o -21 22 1 231.27 231.13 11.96 o -19 22 1 791.70 770.75 15.59 o -17 22 1 84.40 112.52 9.60 o -15 22 1 440.18 468.72 14.13 o -13 22 1 880.56 878.40 17.47 o -11 22 1 79.68 99.85 9.27 o -9 22 1 602.80 612.90 14.52 o -7 22 1 424.09 431.62 12.26 o -5 22 1 1260.23 1227.63 21.21 o -3 22 1 98.09 108.35 8.35 o -1 22 1 5.47 17.68 7.42 o 1 22 1 30.77 36.58 7.18 o 3 22 1 54.06 48.59 7.84 o 5 22 1 5412.78 5323.97 58.40 o 7 22 1 711.75 803.04 16.66 o 9 22 1 267.20 299.57 10.84 o 11 22 1 537.33 576.05 14.74 o 13 22 1 984.73 1023.86 19.63 o 15 22 1 61.28 53.42 8.87 o 17 22 1 900.05 961.09 19.81 o 19 22 1 30.15 22.53 8.44 o 21 22 1 8.14 0.96 8.75 o -20 23 1 31.58 38.27 10.84 o -18 23 1 18.03 13.34 7.68 o -16 23 1 631.53 580.61 16.55 o -14 23 1 152.37 171.62 10.32 o -12 23 1 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