#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205210.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2205210_Fobs loop_ _publ_author_name 'Ali, Hapipah M.' 'Kamalul Aripin, Nurul Fadhilah' 'Ng, Seik Weng' _publ_section_title ; Bis(\m-5-chloro-2-hydroxyacetophenone 4-nitrobenzoylhydrazonato)bis[dipyridinecadmium(II)] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m433 _journal_page_last m434 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.024 _cell_angle_gamma 90.000 _cell_length_a 19.1151 _cell_length_b 12.0124 _cell_length_c 22.0706 _exptl_crystal_F_000 2416.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bt6595Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 587.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 54833.74 69077.20 1059.13 o 4 0 0 31040.50 33162.22 860.25 o 6 0 0 87.07 80.07 49.37 o 8 0 0 5250.44 5292.04 272.61 o 10 0 0 3735.33 4146.10 188.90 o 12 0 0 24249.93 23703.81 536.87 o 14 0 0 12077.25 11772.14 371.24 o 16 0 0 18108.45 16734.21 695.50 o 20 0 0 4780.29 5234.03 448.50 o 22 0 0 2871.09 2595.68 425.74 o 24 0 0 69.59 -102.41 233.73 o 1 1 0 163699.95 193885.36 3112.69 o 3 1 0 109615.77 124668.05 1228.59 o 5 1 0 25635.38 27206.28 310.95 o 7 1 0 14.30 109.30 57.29 o 9 1 0 361.48 386.86 56.85 o 11 1 0 24900.29 25605.24 391.03 o 13 1 0 10966.28 9192.65 309.51 o 15 1 0 13273.90 12766.66 328.25 o 17 1 0 11488.91 10025.69 386.01 o 19 1 0 3115.38 3187.81 272.01 o 21 1 0 2375.42 2045.26 342.77 o 23 1 0 1115.28 1131.28 248.96 o 0 2 0 3899.25 4425.18 133.38 o 2 2 0 77669.26 93498.80 1046.02 o 4 2 0 323.59 453.58 48.11 o 6 2 0 184.77 352.22 92.44 o 8 2 0 1358.33 1563.58 94.65 o 10 2 0 10692.30 10939.38 206.59 o 12 2 0 2840.93 3069.69 194.64 o 14 2 0 7718.91 6811.06 227.95 o 16 2 0 3686.85 3668.66 194.97 o 18 2 0 80.07 49.90 138.44 o 20 2 0 78.02 210.02 136.69 o 22 2 0 20.68 -34.77 139.60 o 24 2 0 89.03 336.14 260.75 o 1 3 0 4785.34 5297.87 128.31 o 3 3 0 28.89 61.02 37.41 o 5 3 0 191.66 440.97 191.54 o 7 3 0 7289.64 8580.67 252.37 o 9 3 0 2643.41 3137.69 282.07 o 11 3 0 3011.98 3275.65 150.69 o 13 3 0 2479.92 2707.77 157.64 o 15 3 0 1149.51 1018.36 127.09 o 17 3 0 1891.37 2121.33 172.36 o 19 3 0 273.26 555.36 162.40 o 21 3 0 1759.36 1806.54 241.15 o 23 3 0 132.15 282.07 331.39 o 0 4 0 117885.25 128558.03 2128.29 o 2 4 0 56058.17 62999.88 751.17 o 4 4 0 32743.92 34204.68 446.14 o 6 4 0 6408.09 6299.81 144.67 o 8 4 0 4520.09 4760.99 136.89 o 10 4 0 1648.51 1603.89 96.56 o 12 4 0 7426.49 7265.29 222.96 o 14 4 0 6166.06 5943.91 219.92 o 16 4 0 9269.47 8506.90 275.18 o 18 4 0 2108.86 1865.40 231.96 o 20 4 0 623.01 621.97 170.20 o 22 4 0 1270.12 1159.03 219.59 o 1 5 0 138544.83 156544.81 2577.69 o 3 5 0 71121.91 77650.04 1333.50 o 5 5 0 25239.02 25322.84 366.97 o 7 5 0 4775.50 4886.04 141.59 o 9 5 0 15258.10 15762.92 282.61 o 11 5 0 5965.49 5665.97 199.90 o 13 5 0 6902.35 6039.19 216.87 o 15 5 0 15653.46 13800.57 351.56 o 17 5 0 4816.36 4533.15 288.38 o 19 5 0 7297.05 6436.37 351.77 o 21 5 0 2082.33 1641.44 241.12 o 23 5 0 775.10 1045.03 229.16 o 0 6 0 112213.74 127298.85 2007.23 o 2 6 0 13824.40 12398.37 229.09 o 4 6 0 12706.63 13044.94 235.49 o 6 6 0 2378.64 2613.55 110.18 o 8 6 0 2255.70 2230.45 124.13 o 10 6 0 5538.60 5580.33 189.47 o 12 6 0 3199.74 3545.11 289.44 o 14 6 0 14147.54 12942.78 445.92 o 16 6 0 5305.56 4784.05 287.60 o 18 6 0 2577.04 2304.85 419.58 o 20 6 0 2222.83 2106.37 261.94 o 22 6 0 383.33 555.39 351.54 o 1 7 0 3288.57 3035.29 100.99 o 3 7 0 5931.36 7482.84 391.30 o 5 7 0 579.45 700.58 110.36 o 7 7 0 417.96 701.36 145.34 o 9 7 0 384.95 436.68 151.74 o 11 7 0 427.24 744.76 188.45 o 13 7 0 3038.37 2928.87 255.03 o 15 7 0 126.80 87.98 124.67 o 17 7 0 814.39 918.67 214.22 o 19 7 0 25.94 201.03 153.73 o 21 7 0 69.03 -15.54 186.93 o 0 8 0 3458.74 4385.42 469.12 o 2 8 0 6737.12 6112.68 260.98 o 4 8 0 7190.54 6552.31 277.47 o 6 8 0 1119.39 1445.40 173.33 o 8 8 0 7963.87 7800.98 328.80 o 10 8 0 81.53 403.13 197.46 o 12 8 0 3051.27 3844.63 502.78 o 14 8 0 840.10 926.58 191.19 o 16 8 0 3085.85 3092.33 296.50 o 18 8 0 1137.88 1259.60 225.90 o 20 8 0 1511.36 1436.88 257.47 o 1 9 0 22778.85 21510.32 1206.10 o 3 9 0 19305.85 17668.81 877.79 o 5 9 0 8515.24 8358.17 341.15 o 7 9 0 1606.15 2072.46 213.13 o 9 9 0 170.34 228.93 146.37 o 11 9 0 1469.31 1473.02 221.64 o 13 9 0 1997.29 2326.93 257.96 o 15 9 0 6681.67 6242.48 372.62 o 17 9 0 2361.74 2442.82 275.93 o 19 9 0 3058.19 3035.31 485.48 o 0 10 0 34301.15 33747.20 1091.85 o 2 10 0 16241.35 15210.74 474.80 o 4 10 0 17520.88 16081.31 497.90 o 6 10 0 1830.72 2267.77 234.66 o 8 10 0 2221.85 2127.96 235.56 o 10 10 0 367.64 197.69 138.97 o 12 10 0 2167.59 2121.49 250.01 o 14 10 0 4192.35 4183.74 393.03 o 16 10 0 5227.76 5069.97 523.64 o 18 10 0 6542.76 5616.52 410.65 o 1 11 0 8460.97 7995.15 418.15 o 3 11 0 3931.77 4571.63 306.73 o 5 11 0 17069.03 15210.57 509.87 o 7 11 0 4512.56 3961.69 297.98 o 9 11 0 431.51 596.45 171.40 o 11 11 0 1270.93 1416.43 230.72 o 13 11 0 1448.18 1446.84 248.31 o 15 11 0 1055.48 1299.15 350.60 o 17 11 0 3054.85 2624.60 439.49 o 0 12 0 53.08 207.18 194.85 o 2 12 0 613.72 364.10 215.00 o 4 12 0 210.88 260.67 157.97 o 6 12 0 0.16 397.73 149.00 o 8 12 0 1848.71 1855.39 249.08 o 10 12 0 1083.45 1535.41 243.39 o 12 12 0 65.23 111.74 166.96 o 14 12 0 2.86 302.03 191.98 o 1 13 0 2790.28 2711.01 280.99 o 3 13 0 3111.28 3215.86 288.93 o 5 13 0 2489.33 2724.35 277.07 o 7 13 0 523.20 732.71 235.63 o 9 13 0 656.35 947.40 210.07 o 11 13 0 138.47 493.56 201.49 o 0 14 0 2275.09 2270.93 386.86 o 2 14 0 5348.38 4718.68 351.10 o 4 14 0 4760.44 4049.88 344.12 o 6 14 0 580.48 562.02 190.32 o 8 14 0 208.98 387.68 187.45 o 10 14 0 307.45 689.34 263.12 o 1 15 0 5328.72 5126.85 381.64 o 3 15 0 3394.92 3503.67 332.89 o 5 15 0 2504.49 2612.48 300.21 o -23 1 1 488.04 895.46 230.60 o -21 1 1 1420.32 1987.89 338.98 o -19 1 1 239.70 335.38 150.17 o -17 1 1 394.31 510.35 120.85 o -15 1 1 691.88 711.86 98.32 o -13 1 1 7284.87 6099.23 316.83 o -11 1 1 777.12 688.56 79.67 o -9 1 1 24646.84 23823.79 352.48 o -7 1 1 14952.87 14458.75 228.96 o -5 1 1 11740.18 11284.68 180.21 o -3 1 1 78063.96 89670.79 974.92 o -1 1 1 8853.11 9893.34 267.56 o 1 1 1 13453.09 16117.80 274.91 o 3 1 1 3612.84 4061.67 78.45 o 5 1 1 18127.63 19606.57 310.81 o 7 1 1 4017.29 4160.23 127.23 o 9 1 1 49334.76 49008.93 871.11 o 11 1 1 448.90 321.64 77.88 o 13 1 1 7675.89 5248.65 278.53 o 15 1 1 1142.99 1099.60 155.90 o 17 1 1 3673.62 3611.26 551.85 o 19 1 1 58.17 153.72 119.78 o 21 1 1 981.62 1033.53 257.43 o 23 1 1 32.74 131.68 174.73 o -24 2 1 1850.39 2079.86 388.76 o -22 2 1 10452.10 8651.63 436.41 o -20 2 1 4764.25 4758.33 328.56 o -18 2 1 10.83 -45.88 148.20 o -16 2 1 88.99 157.36 94.60 o -14 2 1 7169.18 6708.94 227.47 o -12 2 1 8594.54 7697.66 309.10 o -10 2 1 39390.32 36981.60 505.48 o -8 2 1 46586.89 45514.98 574.01 o -6 2 1 22474.20 22372.19 277.09 o -4 2 1 135858.95 147355.81 1458.72 o -2 2 1 3449.01 3639.89 73.41 o 0 2 1 5434.94 5585.46 100.22 o 2 2 1 18552.40 20603.04 366.12 o 4 2 1 6033.28 5555.65 110.00 o 6 2 1 19970.95 18775.90 268.61 o 8 2 1 59966.60 60572.80 738.29 o 10 2 1 30352.83 28870.70 411.81 o 12 2 1 41866.95 39671.30 704.39 o 14 2 1 25527.17 23516.83 574.76 o 16 2 1 1737.93 1457.45 183.09 o 18 2 1 4457.80 4058.16 302.47 o 20 2 1 474.08 884.15 178.97 o 22 2 1 1629.89 1984.32 234.23 o 24 2 1 3233.78 2586.20 401.09 o -23 3 1 3521.16 3015.42 299.40 o -21 3 1 2135.98 2063.99 247.86 o -19 3 1 2449.26 2733.92 256.63 o -17 3 1 120.01 92.10 104.11 o -15 3 1 917.14 932.21 126.23 o -13 3 1 12844.64 11679.04 352.94 o -11 3 1 39877.87 37769.79 606.83 o -9 3 1 38334.33 38257.40 588.73 o -7 3 1 78715.16 83154.15 1254.60 o -5 3 1 71590.52 73738.72 1351.56 o -3 3 1 8696.45 7904.56 146.38 o -1 3 1 10958.96 11435.52 192.84 o 1 3 1 468.66 572.54 63.65 o 3 3 1 6083.97 7167.21 129.51 o 5 3 1 12479.20 12429.85 221.24 o 7 3 1 51656.76 53128.13 657.52 o 9 3 1 35604.80 34756.61 473.99 o 11 3 1 44547.02 43746.37 647.83 o 13 3 1 25463.34 23370.11 542.55 o 15 3 1 12335.41 11875.49 399.84 o 17 3 1 1046.27 889.83 173.32 o 19 3 1 1182.41 1167.64 191.37 o 21 3 1 2518.43 2898.39 270.54 o 23 3 1 2147.96 1867.96 254.10 o -22 4 1 359.46 503.17 179.88 o -20 4 1 159.76 246.86 383.07 o -18 4 1 308.48 358.93 108.30 o -16 4 1 393.04 339.33 108.29 o -14 4 1 39.92 -38.62 89.89 o -12 4 1 13850.82 12177.79 341.13 o -10 4 1 836.55 898.09 80.91 o -8 4 1 23894.77 23674.79 357.37 o -6 4 1 9521.63 9727.52 189.15 o -4 4 1 36.00 131.68 41.21 o -2 4 1 36211.13 37714.63 759.85 o 0 4 1 71.19 224.26 58.17 o 2 4 1 5967.27 7234.00 272.26 o 4 4 1 9485.59 10795.66 183.55 o 6 4 1 19637.95 18541.63 283.60 o 8 4 1 556.62 564.16 62.88 o 10 4 1 41353.75 40042.64 549.18 o 12 4 1 5335.13 5288.97 189.61 o 14 4 1 2277.38 2328.14 232.06 o 16 4 1 935.78 921.66 169.03 o 18 4 1 501.95 1152.61 315.04 o 20 4 1 927.81 882.64 313.62 o 22 4 1 27.81 206.46 145.89 o -23 5 1 17.10 472.91 241.32 o -21 5 1 74.74 51.62 134.59 o -19 5 1 546.63 763.08 253.88 o -17 5 1 14.73 166.57 205.76 o -15 5 1 363.74 535.72 115.89 o -13 5 1 113.04 211.06 91.32 o -11 5 1 358.63 442.75 91.23 o -9 5 1 5057.98 5399.52 158.64 o -7 5 1 10069.23 10617.85 213.33 o -5 5 1 2775.20 2939.88 119.78 o -3 5 1 5573.04 6243.60 163.54 o -1 5 1 4916.87 6483.15 247.51 o 1 5 1 206.94 592.52 99.50 o 3 5 1 20502.04 23934.91 425.88 o 5 5 1 831.51 1092.93 122.35 o 7 5 1 2.43 160.95 59.06 o 9 5 1 4488.24 4801.86 208.37 o 11 5 1 3756.65 3658.37 140.94 o 13 5 1 88.53 161.41 81.39 o 15 5 1 38.37 219.91 133.87 o 17 5 1 24.39 257.98 120.97 o 19 5 1 10.26 115.85 171.15 o 21 5 1 127.45 204.52 304.13 o 23 5 1 31.56 749.42 191.26 o -22 6 1 813.28 1327.39 250.83 o -20 6 1 1031.92 1542.00 221.39 o -18 6 1 28.56 182.87 152.90 o -16 6 1 59.17 129.95 141.76 o -14 6 1 1656.03 1664.21 209.95 o -12 6 1 630.34 861.59 158.82 o -10 6 1 6850.00 6944.42 263.91 o -8 6 1 35471.92 33931.80 648.73 o -6 6 1 28105.28 27737.33 460.53 o -4 6 1 9809.74 9921.23 259.20 o -2 6 1 8418.36 7839.07 286.99 o 0 6 1 7385.49 9347.82 274.07 o 2 6 1 489.42 570.49 91.99 o 4 6 1 369.13 877.02 104.13 o 6 6 1 24880.48 25467.57 381.24 o 8 6 1 9185.01 8710.86 257.49 o 10 6 1 36815.72 34615.45 1261.34 o 12 6 1 6350.79 5878.16 290.04 o 14 6 1 1369.87 1605.21 227.09 o 16 6 1 845.23 907.44 186.84 o 18 6 1 93.09 191.11 144.04 o 20 6 1 17.50 166.90 134.58 o 22 6 1 500.68 539.13 214.21 o -21 7 1 1773.14 1629.99 259.63 o -19 7 1 3453.06 3526.24 346.33 o -17 7 1 0.84 -34.62 170.68 o -15 7 1 734.62 860.49 181.20 o -13 7 1 7117.64 7015.17 335.89 o -11 7 1 17067.00 15773.65 479.51 o -9 7 1 8223.58 7816.69 317.30 o -7 7 1 55806.75 45365.99 1545.08 o -5 7 1 24459.82 24000.38 439.68 o -3 7 1 24156.21 24025.78 415.23 o -1 7 1 9607.60 9662.54 228.36 o 1 7 1 1421.78 1578.28 75.00 o 3 7 1 4.33 58.61 151.12 o 5 7 1 35384.58 36796.55 739.54 o 7 7 1 10981.96 8995.08 577.96 o 9 7 1 26528.72 26070.08 524.62 o 11 7 1 11107.92 9519.36 364.07 o 13 7 1 13719.90 11229.58 689.81 o 15 7 1 16421.31 14263.51 520.80 o 17 7 1 392.77 171.74 151.54 o 19 7 1 8.92 320.29 160.26 o 21 7 1 1170.23 994.95 225.74 o -20 8 1 243.83 691.24 198.49 o -18 8 1 472.06 687.71 421.00 o -16 8 1 1457.34 1341.45 224.72 o -14 8 1 6932.36 6382.80 333.64 o -12 8 1 7931.81 7643.96 401.56 o -10 8 1 17275.96 15402.30 481.15 o -8 8 1 21262.96 19696.86 538.48 o -6 8 1 29309.20 28740.66 669.72 o -4 8 1 23008.55 21332.03 714.23 o -2 8 1 4562.30 3995.38 220.07 o 0 8 1 7461.44 6717.72 198.64 o 2 8 1 902.50 1034.77 97.95 o 4 8 1 4865.57 4753.06 221.31 o 6 8 1 20043.36 20201.45 454.09 o 8 8 1 18408.51 17443.38 422.71 o 10 8 1 12131.60 11460.55 348.82 o 12 8 1 19830.91 16964.63 530.86 o 14 8 1 9820.80 8159.48 377.82 o 16 8 1 112.51 145.18 226.38 o 18 8 1 778.02 544.24 179.98 o 20 8 1 197.67 241.63 228.28 o -19 9 1 73.45 384.77 181.30 o -17 9 1 85.00 526.82 162.96 o -15 9 1 584.45 433.60 175.31 o -13 9 1 2914.86 2879.15 374.06 o -11 9 1 2361.98 2786.66 358.42 o -9 9 1 3190.97 3068.97 258.77 o -7 9 1 465.69 705.43 153.44 o -5 9 1 7201.69 6636.78 304.37 o -3 9 1 398.37 655.18 130.21 o -1 9 1 697.03 643.80 141.30 o 1 9 1 1183.05 1459.01 175.64 o 3 9 1 1568.91 1645.29 127.95 o 5 9 1 519.84 662.29 151.16 o 7 9 1 14759.13 13480.20 443.18 o 9 9 1 1241.94 1442.86 208.13 o 11 9 1 2095.60 2289.68 245.97 o 13 9 1 4191.90 3489.68 546.16 o 15 9 1 83.65 280.04 265.49 o 17 9 1 66.15 173.62 152.83 o 19 9 1 31.87 268.20 198.36 o -18 10 1 611.11 428.58 200.14 o -16 10 1 7.17 182.04 195.09 o -14 10 1 93.32 404.33 160.03 o -12 10 1 105.97 170.11 212.40 o -10 10 1 274.95 346.26 145.30 o -8 10 1 3.53 47.46 128.96 o -6 10 1 12228.96 11375.13 423.25 o -4 10 1 1344.37 1366.24 193.42 o -2 10 1 417.18 675.49 148.04 o 0 10 1 710.08 932.47 158.38 o 2 10 1 172.97 391.81 124.81 o 4 10 1 1319.46 1483.35 195.27 o 6 10 1 2886.01 3085.88 400.14 o 8 10 1 5733.74 4914.82 299.24 o 10 10 1 135.79 135.97 165.93 o 12 10 1 25.83 253.30 149.41 o 14 10 1 400.89 612.66 192.96 o 16 10 1 15.65 435.40 172.17 o 18 10 1 5.44 67.82 194.85 o -17 11 1 1353.48 1463.06 355.10 o -15 11 1 10.33 310.87 177.31 o -13 11 1 116.40 97.65 152.60 o -11 11 1 1216.98 1323.88 328.08 o -9 11 1 5196.52 5404.80 352.14 o -7 11 1 5560.77 5336.44 375.72 o -5 11 1 8193.46 7657.06 365.34 o -3 11 1 11768.02 10898.30 483.11 o -1 11 1 4427.40 4051.09 283.59 o 1 11 1 635.18 557.67 159.91 o 3 11 1 1085.59 1145.65 229.46 o 5 11 1 8770.36 7484.71 360.71 o 7 11 1 3784.08 3854.39 294.90 o 9 11 1 5503.12 5170.83 317.64 o 11 11 1 4594.12 4739.09 345.08 o 13 11 1 2774.64 3064.06 410.09 o 15 11 1 1542.40 1566.54 258.69 o -14 12 1 910.68 842.66 225.37 o -12 12 1 984.28 1296.58 213.20 o -10 12 1 4979.27 5015.08 462.01 o -8 12 1 11752.52 10911.13 453.26 o -6 12 1 10519.62 9424.83 643.11 o -4 12 1 12619.81 11486.08 452.79 o -2 12 1 4512.55 4125.89 486.19 o 0 12 1 4552.26 4639.45 319.29 o 2 12 1 173.09 182.51 136.98 o 4 12 1 1017.33 1147.62 204.83 o 6 12 1 1993.53 2098.20 249.65 o 8 12 1 6916.48 6260.98 351.81 o 10 12 1 6424.87 6277.67 359.84 o 12 12 1 5023.23 4046.31 341.00 o 14 12 1 3275.11 2542.52 316.04 o -13 13 1 1391.84 1482.50 355.57 o -11 13 1 2765.56 2859.37 335.66 o -9 13 1 3765.10 3672.03 320.23 o -7 13 1 4580.37 4564.75 344.68 o -5 13 1 6350.95 6301.24 443.99 o -3 13 1 3816.89 3537.62 303.79 o -1 13 1 1581.07 1673.39 374.06 o 1 13 1 15.90 -116.69 136.44 o 3 13 1 122.62 255.32 153.05 o 5 13 1 552.49 915.89 183.73 o 7 13 1 6664.94 5711.72 344.95 o 9 13 1 3054.40 3290.15 332.82 o 11 13 1 5502.62 5025.59 385.61 o -8 14 1 546.72 878.50 309.35 o -6 14 1 289.03 504.75 191.59 o -4 14 1 78.30 282.62 171.64 o -2 14 1 873.12 1322.97 219.66 o 0 14 1 90.54 221.28 154.11 o 2 14 1 26.84 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