#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:50 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180938 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/18/2201860.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_2201860_Fobs loop_ _publ_author_name 'Sun, Yan-Qiong' 'Zhang, Jie' 'Yang, Guo-Yu' _publ_section_title ; 1-(4-Chloro-2-nitrophenyl)-4,4'-bipyridinium triiodide ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o542 _journal_page_last o544 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.372 _cell_angle_gamma 90.000 _cell_length_a 13.6581 _cell_length_b 7.5018 _cell_length_c 19.9357 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8366 _cod_data_source_file cf6243Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CF6243 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 511.98 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 10375.69 20.20 8.26 o 2 0 0 3341.68 4048.31 113.84 o 3 0 0 3706.15 4889.28 142.76 o 4 0 0 19410.56 21174.81 553.61 o 5 0 0 8101.67 9140.04 260.28 o 6 0 0 33884.68 40426.68 1052.13 o 7 0 0 230.08 129.91 47.74 o 8 0 0 63.97 121.65 56.46 o 9 0 0 23411.82 23538.89 642.66 o 10 0 0 30504.12 32411.71 634.58 o 11 0 0 21.96 34.82 67.68 o 12 0 0 1088.30 1209.58 187.29 o 13 0 0 5.79 -83.09 150.11 o 14 0 0 389.09 925.89 242.38 o 15 0 0 4938.02 5420.40 393.40 o 16 0 0 2448.07 2473.33 349.33 o 1 1 0 6036.79 6840.85 129.76 o 2 1 0 4970.14 5012.23 192.29 o 3 1 0 1309.78 1436.93 202.73 o 4 1 0 57347.23 62369.46 1667.55 o 5 1 0 77685.77 80017.13 1175.97 o 6 1 0 1751.25 1490.15 50.55 o 7 1 0 225.37 76.04 63.15 o 8 1 0 100.64 116.06 35.43 o 9 1 0 840.04 895.13 58.21 o 10 1 0 4602.55 4614.53 363.56 o 11 1 0 10312.84 10713.95 280.48 o 12 1 0 2.53 89.07 156.30 o 13 1 0 337.37 207.61 128.07 o 14 1 0 1872.02 1924.41 394.09 o 15 1 0 1266.01 1820.56 403.73 o 16 1 0 58.66 340.38 247.20 o 0 2 0 18366.91 18483.89 485.67 o 1 2 0 161641.66 166382.13 4362.30 o 2 2 0 5196.89 5854.69 454.00 o 3 2 0 35477.14 36299.81 660.97 o 4 2 0 12703.46 12270.37 304.34 o 5 2 0 536.96 651.27 32.54 o 6 2 0 114.75 220.90 59.86 o 7 2 0 11068.42 10770.63 187.23 o 8 2 0 5640.56 5820.71 119.40 o 9 2 0 6390.39 6122.98 177.28 o 10 2 0 1920.92 1903.45 249.26 o 11 2 0 7103.43 6952.51 483.37 o 12 2 0 288.07 374.14 120.96 o 13 2 0 582.53 729.64 277.72 o 14 2 0 1900.59 2204.89 201.06 o 15 2 0 136.51 -90.89 211.62 o 1 3 0 265.77 389.00 129.45 o 2 3 0 1377.59 1318.58 54.04 o 3 3 0 6841.84 6662.14 192.80 o 4 3 0 3553.73 3329.29 99.15 o 5 3 0 468.73 856.02 259.36 o 6 3 0 8696.91 7670.65 291.48 o 7 3 0 2.22 23.45 59.93 o 8 3 0 1714.56 1473.35 345.89 o 9 3 0 3480.91 3094.61 355.76 o 10 3 0 76.39 -13.76 118.89 o 11 3 0 389.02 98.29 633.25 o 12 3 0 864.65 885.58 120.71 o 13 3 0 135.27 117.18 101.54 o 14 3 0 414.84 -294.54 707.16 o 15 3 0 0.31 -114.53 114.53 o 0 4 0 1914.77 1777.42 100.99 o 1 4 0 2421.83 2046.18 101.22 o 2 4 0 397.22 406.40 46.17 o 3 4 0 4333.52 4576.03 122.32 o 4 4 0 1883.67 1651.01 105.81 o 5 4 0 143.82 317.66 94.56 o 6 4 0 158.53 257.52 95.02 o 7 4 0 2456.18 2360.41 172.14 o 8 4 0 887.81 745.03 129.45 o 9 4 0 961.09 1074.50 442.75 o 10 4 0 328.13 291.18 97.01 o 11 4 0 642.47 889.55 297.00 o 12 4 0 32.27 348.79 183.62 o 13 4 0 244.80 133.33 117.99 o 14 4 0 165.16 272.86 396.39 o 1 5 0 48.74 85.30 53.16 o 2 5 0 9408.64 9090.04 658.27 o 3 5 0 740.83 813.77 70.11 o 4 5 0 6773.66 6609.78 269.46 o 5 5 0 385.15 409.01 97.32 o 6 5 0 8238.35 7733.52 291.03 o 7 5 0 200.23 191.42 94.56 o 8 5 0 1166.90 1045.24 126.70 o 9 5 0 1749.24 1630.53 154.24 o 10 5 0 608.97 537.54 129.45 o 11 5 0 290.93 278.18 159.29 o 12 5 0 1111.69 952.98 177.65 o 13 5 0 115.82 379.63 143.22 o 0 6 0 14198.00 14865.24 458.13 o 1 6 0 5219.74 4348.35 138.82 o 2 6 0 9.10 9.18 106.50 o 3 6 0 465.95 341.99 114.76 o 4 6 0 443.61 459.96 130.37 o 5 6 0 699.68 578.86 123.02 o 6 6 0 968.40 865.30 123.48 o 7 6 0 154.33 26.17 92.73 o 8 6 0 228.69 47.28 95.48 o 9 6 0 1566.16 1014.49 146.44 o 10 6 0 2942.73 2530.71 204.73 o 11 6 0 421.95 437.47 165.26 o 1 7 0 2375.43 2375.10 186.37 o 2 7 0 114.93 1.38 130.37 o 3 7 0 119.37 286.90 135.42 o 4 7 0 2970.66 3778.85 262.11 o 5 7 0 7818.52 7619.68 336.94 o 6 7 0 516.46 675.25 159.29 o 7 7 0 11.79 276.34 169.39 o 8 7 0 343.04 151.48 156.99 o 9 7 0 17.00 172.60 177.65 o 2 8 0 9.03 -16.98 119.81 o 3 8 0 1.16 110.17 156.53 o 4 8 0 131.02 205.65 169.85 o 5 8 0 104.78 697.29 200.60 o 6 8 0 138.44 133.58 163.88 o -16 1 1 34.24 -67.21 380.78 o -15 1 1 95.63 410.90 433.57 o -14 1 1 644.23 544.89 226.31 o -13 1 1 598.79 749.41 111.98 o -12 1 1 391.41 457.95 148.96 o -11 1 1 6785.08 6333.71 181.42 o -10 1 1 8205.68 8349.65 165.06 o -9 1 1 121.26 194.62 66.75 o -8 1 1 1542.01 1463.64 72.65 o -7 1 1 18586.30 19724.01 341.53 o -6 1 1 16507.71 16899.97 374.75 o -5 1 1 3753.85 3837.89 177.92 o -4 1 1 66705.58 70022.83 1028.01 o -3 1 1 1624.44 1686.46 41.47 o -2 1 1 4806.32 4742.38 81.76 o -1 1 1 13931.53 14668.48 829.95 o 0 1 1 14243.10 15342.59 280.55 o 1 1 1 3363.80 3421.39 69.66 o 2 1 1 14970.50 16792.79 982.13 o 3 1 1 2153.34 2354.23 91.80 o 4 1 1 33469.06 36648.87 547.60 o 5 1 1 2213.84 2341.53 119.11 o 6 1 1 25928.23 28105.27 463.89 o 7 1 1 4577.47 4876.51 171.51 o 8 1 1 12042.38 12376.79 213.53 o 9 1 1 823.20 829.75 53.21 o 10 1 1 8792.46 9182.68 231.96 o 11 1 1 7597.99 7383.11 209.78 o 12 1 1 1470.84 1263.75 103.94 o 13 1 1 60.56 -30.76 140.47 o 14 1 1 1910.67 2178.31 189.67 o 15 1 1 82.70 -14.50 278.87 o 16 1 1 239.60 795.02 190.52 o -15 2 1 456.10 1014.03 238.24 o -14 2 1 1008.08 1216.86 198.08 o -13 2 1 50.96 151.23 122.79 o -12 2 1 488.57 253.78 327.53 o -11 2 1 101.26 -38.34 265.56 o -10 2 1 943.29 601.93 81.97 o -9 2 1 8354.32 8435.39 218.23 o -8 2 1 16396.47 16409.84 272.93 o -7 2 1 21952.81 20734.87 377.76 o -6 2 1 5538.50 4756.34 174.13 o -5 2 1 4295.52 4193.62 229.21 o -4 2 1 73.55 99.04 111.09 o -3 2 1 447.48 492.94 75.05 o -2 2 1 1412.41 1268.21 81.48 o -1 2 1 67803.34 66453.60 2252.99 o 0 2 1 126.07 71.71 50.49 o 1 2 1 74297.68 77009.59 1819.88 o 2 2 1 35462.82 35450.77 643.37 o 3 2 1 20975.79 22622.17 417.46 o 4 2 1 12783.50 12025.77 949.76 o 5 2 1 3819.95 4074.48 122.86 o 6 2 1 5457.30 5588.34 152.54 o 7 2 1 6393.46 6382.70 123.10 o 8 2 1 5688.81 5578.81 163.24 o 9 2 1 7497.47 7901.64 650.01 o 10 2 1 508.58 111.88 70.40 o 11 2 1 1495.67 1879.21 115.81 o 12 2 1 1734.56 1775.97 163.19 o 13 2 1 938.41 1305.31 203.82 o 14 2 1 146.68 160.32 241.00 o 15 2 1 33.24 267.16 227.69 o -15 3 1 262.56 6.43 122.56 o -14 3 1 171.83 -149.97 272.44 o -13 3 1 4015.65 3975.20 196.93 o -12 3 1 5666.85 5276.67 368.61 o -11 3 1 263.98 120.29 85.06 o -10 3 1 747.65 525.32 469.83 o -9 3 1 4247.39 3619.98 676.63 o -8 3 1 4601.94 4157.41 563.25 o -7 3 1 4239.44 4088.38 140.89 o -6 3 1 244.64 372.64 79.01 o -5 3 1 1058.48 962.17 154.01 o -4 3 1 3520.24 3397.38 106.50 o -3 3 1 111423.99 105873.01 1898.73 o -2 3 1 35436.50 33574.61 620.00 o -1 3 1 5841.66 5899.26 132.79 o 0 3 1 11172.24 10267.02 207.90 o 1 3 1 30.28 9.64 60.13 o 2 3 1 4201.74 4156.74 103.06 o 3 3 1 39887.51 39299.82 720.08 o 4 3 1 2800.78 3236.78 82.80 o 5 3 1 555.70 708.76 82.63 o 6 3 1 3206.81 3186.04 256.15 o 7 3 1 52466.09 50937.31 3023.50 o 8 3 1 72.44 215.54 231.13 o 9 3 1 203.84 -85.15 290.35 o 10 3 1 2072.70 2755.95 169.85 o 11 3 1 0.39 218.15 284.84 o 12 3 1 5616.97 5449.13 564.62 o 13 3 1 6011.41 5421.80 473.73 o 14 3 1 34.09 -189.36 189.36 o 15 3 1 9.52 489.46 147.78 o -14 4 1 531.37 300.22 149.19 o -13 4 1 2923.33 2322.77 228.15 o -12 4 1 633.36 676.60 206.11 o -11 4 1 2.03 -156.53 156.53 o -10 4 1 790.99 722.99 276.12 o -9 4 1 617.36 467.31 120.73 o -8 4 1 19942.95 18796.04 572.89 o -7 4 1 21158.39 20707.04 612.82 o -6 4 1 487.13 298.84 89.97 o -5 4 1 1015.54 725.09 120.50 o -4 4 1 6177.19 6561.47 159.92 o -3 4 1 8.60 -21.73 141.16 o -2 4 1 29529.75 29342.21 553.56 o -1 4 1 205.24 150.90 49.35 o 0 4 1 3432.80 3434.97 265.56 o 1 4 1 10930.37 10253.05 292.18 o 2 4 1 83913.18 78090.31 1414.57 o 3 4 1 14244.23 12824.65 299.53 o 4 4 1 0.24 171.23 68.17 o 5 4 1 7656.54 8771.42 303.89 o 6 4 1 6.63 -60.59 60.59 o 7 4 1 2249.97 2206.17 144.14 o 8 4 1 16436.26 15528.10 487.96 o 9 4 1 1288.67 1390.26 506.10 o 10 4 1 229.14 158.29 91.60 o 11 4 1 2146.49 2092.88 486.36 o 12 4 1 4177.16 3208.80 168.82 o 13 4 1 0.42 -566.02 790.47 o 14 4 1 70.35 330.71 265.10 o -13 5 1 834.23 700.96 181.32 o -12 5 1 801.35 581.61 152.86 o -11 5 1 1455.05 1382.64 175.36 o -10 5 1 62.57 384.22 149.19 o -9 5 1 143.43 -67.48 95.02 o -8 5 1 434.22 438.39 124.86 o -7 5 1 10.71 -74.82 74.82 o -6 5 1 359.36 308.94 107.88 o -5 5 1 2.80 -75.28 75.28 o -4 5 1 9797.29 8858.18 305.72 o -3 5 1 11675.95 11129.79 250.68 o -2 5 1 11110.49 10873.59 240.78 o -1 5 1 3594.62 3216.74 103.21 o 0 5 1 665.05 633.45 74.37 o 1 5 1 2125.39 1950.02 192.57 o 2 5 1 4797.34 4393.09 398.22 o 3 5 1 958.65 1027.34 112.47 o 4 5 1 4728.02 4518.38 212.08 o 5 5 1 157.99 264.41 82.63 o 6 5 1 12566.87 10967.49 364.48 o 7 5 1 1361.52 1246.31 141.84 o 8 5 1 4499.15 3870.20 207.95 o 9 5 1 7.46 34.89 97.78 o 10 5 1 0.73 128.99 109.25 o 11 5 1 394.12 298.84 153.78 o 12 5 1 1816.59 1827.92 210.70 o 13 5 1 1059.16 1293.13 206.57 o -11 6 1 11.82 388.35 163.42 o -10 6 1 77.51 49.12 135.88 o -9 6 1 2569.05 2431.56 210.24 o -8 6 1 150.71 99.15 128.99 o -7 6 1 1398.27 1507.50 162.04 o -6 6 1 3175.88 2491.69 176.27 o -5 6 1 1882.56 1893.10 185.91 o -4 6 1 513.70 367.24 114.30 o -3 6 1 21.71 -50.95 79.87 o -2 6 1 64.84 113.61 66.44 o -1 6 1 4884.92 4760.98 150.98 o 0 6 1 0.59 -49.12 63.41 o 1 6 1 5007.73 4712.53 150.45 o 2 6 1 60.28 25.71 96.86 o 3 6 1 5967.39 6002.47 278.64 o 4 6 1 2582.31 2677.61 204.27 o 5 6 1 193.77 156.53 127.16 o 6 6 1 643.74 622.46 139.55 o 7 6 1 1006.75 815.26 162.04 o 8 6 1 8.05 338.77 137.71 o 9 6 1 2127.01 2293.39 219.42 o 10 6 1 11.46 360.81 150.57 o 11 6 1 459.02 907.99 201.98 o -9 7 1 49.11 269.92 157.45 o -8 7 1 14.13 567.84 177.19 o -7 7 1 173.46 216.21 170.31 o -6 7 1 20.56 -39.94 130.83 o -5 7 1 12.03 77.58 130.83 o -4 7 1 224.39 165.72 123.94 o -3 7 1 3.80 290.12 121.19 o -2 7 1 68.22 344.28 171.22 o -1 7 1 434.02 352.55 134.04 o 0 7 1 295.88 512.29 135.42 o 1 7 1 138.06 107.88 107.42 o 2 7 1 94.38 -106.50 106.50 o 3 7 1 44.22 144.60 112.92 o 4 7 1 17.28 364.94 142.76 o 5 7 1 150.30 207.95 155.62 o 6 7 1 45.96 -151.48 151.48 o 7 7 1 109.89 509.54 221.26 o 8 7 1 245.00 977.31 238.24 o 9 7 1 42.29 155.16 214.37 o -6 8 1 153.76 724.83 237.79 o -5 8 1 771.85 1322.97 286.44 o -4 8 1 70.56 390.19 167.55 o -3 8 1 5.11 217.59 153.32 o -2 8 1 87.16 191.88 145.98 o 2 8 1 27.63 -123.48 134.04 o 3 8 1 37.11 -121.65 121.65 o 4 8 1 41.97 50.04 150.57 o 5 8 1 503.29 550.85 172.60 o 6 8 1 72.64 367.69 170.31 o -16 0 2 2615.91 3754.07 378.71 o -15 0 2 3977.18 6290.29 424.62 o -14 0 2 2.98 -129.91 148.73 o -13 0 2 2997.83 2922.74 257.98 o -12 0 2 95.50 -2.39 68.63 o -11 0 2 3222.86 3111.40 156.08 o -10 0 2 6784.23 6800.75 240.08 o -9 0 2 6542.67 6183.79 216.21 o -8 0 2 4983.62 5259.73 184.54 o -7 0 2 4656.36 4985.68 171.22 o -6 0 2 81534.27 82777.21 2106.10 o -5 0 2 91364.33 92745.83 2350.31 o -4 0 2 27.01 44.07 33.51 o -3 0 2 32481.64 32868.51 842.35 o -2 0 2 707.74 826.74 43.61 o -1 0 2 9.26 142.30 24.79 o 0 0 2 67662.38 68422.70 1219.17 o 1 0 2 19141.24 19926.78 362.57 o 2 0 2 1768.52 2364.87 56.26 o 3 0 2 7401.92 7879.08 384.68 o 4 0 2 146105.98 148760.73 3741.67 o 5 0 2 26581.71 32136.33 836.84 o 6 0 2 8316.47 8726.90 254.77 o 7 0 2 22820.77 23306.07 451.43 o 8 0 2 765.01 855.17 61.70 o 9 0 2 4254.65 4583.74 393.63 o 10 0 2 37373.23 43065.68 825.06 o 11 0 2 3007.79 3078.15 116.05 o 12 0 2 1144.33 1303.23 196.47 o 13 0 2 314.62 529.74 210.24 o 14 0 2 2326.31 2423.76 267.16 o 15 0 2 871.73 320.41 220.34 o 16 0 2 1.53 692.24 292.87 o -16 1 2 140.86 245.82 302.28 o -15 1 2 7.73 -362.87 362.87 o -14 1 2 156.44 242.83 181.32 o -13 1 2 294.95 293.95 109.27 o -12 1 2 1491.17 1188.98 103.49 o -11 1 2 11629.43 11167.30 276.57 o -10 1 2 15393.95 16124.21 277.81 o -9 1 2 3421.17 3297.11 90.18 o -8 1 2 937.97 899.62 47.47 o -7 1 2 8.26 76.93 30.77 o -6 1 2 507.46 422.27 35.94 o -5 1 2 35271.45 35079.57 527.06 o -4 1 2 16589.39 17232.32 266.82 o -3 1 2 569.59 572.88 45.87 o -2 1 2 5849.79 6019.33 254.94 o -1 1 2 69817.38 71572.02 1278.08 o 0 1 2 6289.46 6512.57 446.88 o 1 1 2 570.60 605.44 59.45 o 2 1 2 4506.84 5194.34 88.79 o 3 1 2 4585.18 5206.76 134.23 o 4 1 2 24190.25 28075.60 577.01 o 5 1 2 61007.10 67010.98 990.54 o 6 1 2 40120.75 44193.16 664.43 o 7 1 2 2047.10 2267.70 70.77 o 8 1 2 2482.60 2639.54 110.80 o 9 1 2 12727.13 13501.09 338.47 o 10 1 2 8.03 -103.74 103.74 o 11 1 2 95.91 111.71 80.56 o 12 1 2 46.50 157.68 71.38 o 13 1 2 1084.61 1201.31 155.36 o 14 1 2 2511.94 2828.57 201.91 o 15 1 2 3426.60 3696.80 308.94 o 16 1 2 596.10 1021.03 342.22 o -15 2 2 398.31 -105.12 204.73 o -14 2 2 2959.51 2833.87 328.68 o -13 2 2 127.13 611.26 120.11 o -12 2 2 321.32 464.37 100.42 o -11 2 2 2767.30 2546.07 312.61 o -10 2 2 1239.91 1039.35 308.94 o -9 2 2 1230.20 1032.63 81.29 o -8 2 2 2197.14 2121.82 67.95 o -7 2 2 17734.25 17419.40 716.15 o -6 2 2 20200.98 19786.17 660.77 o -5 2 2 8077.36 8349.75 448.87 o -4 2 2 27316.93 27796.95 496.84 o -3 2 2 2975.92 3016.23 80.88 o -2 2 2 3401.72 3040.34 77.15 o -1 2 2 6097.35 5677.23 122.12 o 0 2 2 3628.40 3958.29 91.20 o 1 2 2 32886.44 33324.31 607.16 o 2 2 2 13015.95 12934.52 245.95 o 3 2 2 49912.28 49628.96 1176.28 o 4 2 2 155.93 182.62 40.76 o 5 2 2 5140.33 5025.53 166.63 o 6 2 2 21485.11 22540.20 452.08 o 7 2 2 6090.69 5688.61 175.36 o 8 2 2 4245.75 4175.41 360.12 o 9 2 2 10021.43 10554.46 365.17 o 10 2 2 1806.30 1867.04 118.59 o 11 2 2 5774.90 5556.76 453.08 o 12 2 2 873.08 930.06 135.42 o 13 2 2 646.77 927.89 122.54 o 14 2 2 646.96 1150.72 140.85 o 15 2 2 533.98 767.52 245.13 o -15 3 2 4.78 -128.99 128.99 o -14 3 2 252.43 416.81 146.89 o -13 3 2 141.64 88.32 507.70 o -12 3 2 1399.51 1360.62 248.80 o -11 3 2 173.30 -104.20 104.20 o -10 3 2 749.99 407.15 585.51 o -9 3 2 3997.33 3249.83 430.81 o -8 3 2 573.74 711.02 259.13 o -7 3 2 442.33 522.12 76.00 o -6 3 2 9315.90 9424.12 434.51 o -5 3 2 4141.91 4214.44 210.24 o -4 3 2 4403.73 4307.53 112.35 o -3 3 2 4141.73 4263.92 161.81 o -2 3 2 15713.64 14759.83 734.93 o -1 3 2 151.29 112.76 166.40 o 0 3 2 185.35 127.72 36.72 o 1 3 2 12231.32 11777.36 235.29 o 2 3 2 4379.83 4703.27 408.78 o 3 3 2 3278.74 3296.20 338.55 o 4 3 2 1718.90 1162.16 219.42 o 5 3 2 920.84 770.28 80.79 o 6 3 2 9538.96 10100.62 469.14 o 7 3 2 2.81 107.19 197.16 o 8 3 2 1907.30 2079.01 203.82 o 9 3 2 1056.55 1012.24 184.99 o 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