#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217377.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_2217377_Fobs loop_ _publ_author_name 'Pan, Zi-Cai' 'Zhang, Kou-Lin' 'Ng, Seik Weng' _publ_section_title ; Bis(4-aminopyridinium) bis(oxalato-\k^2^O,O')cuprate(II) dihydrate ; _journal_coeditor_code XU2384 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m221 _journal_volume 64 _journal_year 2008 _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 90.450 _cell_angle_gamma 90.000 _cell_length_a 3.7105 _cell_length_b 20.3105 _cell_length_c 11.9261 _exptl_crystal_F_000 478.00 _reflns_d_resolution_high 0.8389 _[local]_cod_data_source_file xu2384Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.85 _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 3255.36 3304.90 82.98 o 2 0 0 445.38 408.79 10.91 o 3 0 0 1228.43 1247.60 32.15 o 4 0 0 96.68 86.51 3.34 o 1 1 0 588.70 606.28 18.06 o 2 1 0 13.78 9.99 0.54 o 3 1 0 7.86 8.09 1.46 o 4 1 0 12.72 16.27 2.72 o 1 2 0 7.35 9.86 0.53 o 2 2 0 1216.67 1112.47 66.61 o 3 2 0 415.16 414.17 7.99 o 4 2 0 201.86 170.13 5.54 o 1 3 0 190.54 208.00 7.67 o 2 3 0 24.64 29.84 2.39 o 3 3 0 29.10 25.60 0.98 o 4 3 0 41.57 45.64 2.43 o 0 4 0 622.09 529.61 13.39 o 1 4 0 513.60 407.41 10.01 o 2 4 0 2323.08 2201.03 39.37 o 3 4 0 455.21 423.65 12.88 o 4 4 0 249.51 201.62 6.40 o 1 5 0 1143.34 1157.45 20.70 o 2 5 0 95.79 90.89 3.38 o 3 5 0 284.36 266.34 16.78 o 4 5 0 22.58 28.07 2.46 o 0 6 0 3296.27 3115.46 78.08 o 1 6 0 759.20 908.69 13.33 o 2 6 0 611.01 575.18 24.85 o 3 6 0 517.93 545.12 14.85 o 4 6 0 1.39 0.86 1.31 o 1 7 0 0.22 0.34 1.41 o 2 7 0 53.30 48.22 3.71 o 3 7 0 1.59 0.86 0.86 o 4 7 0 0.74 5.63 1.58 o 0 8 0 9877.95 9923.88 248.43 o 1 8 0 307.36 277.36 6.61 o 2 8 0 373.96 334.97 31.08 o 3 8 0 249.12 250.19 7.57 o 4 8 0 120.53 120.45 4.39 o 1 9 0 275.05 269.85 10.15 o 2 9 0 9.96 16.61 1.38 o 3 9 0 3.35 1.43 1.27 o 4 9 0 26.36 19.74 1.86 o 0 10 0 4487.16 4678.35 117.35 o 1 10 0 2597.82 2619.52 38.09 o 2 10 0 1467.67 1428.21 36.69 o 3 10 0 229.35 241.96 7.42 o 4 10 0 67.69 66.74 2.96 o 1 11 0 909.15 1032.99 15.23 o 2 11 0 56.68 50.20 2.17 o 3 11 0 9.68 9.60 1.24 o 0 12 0 693.46 571.26 14.73 o 1 12 0 1333.04 1363.21 24.62 o 2 12 0 1050.05 1010.35 26.28 o 3 12 0 203.48 197.18 6.18 o 1 13 0 83.19 72.43 2.61 o 2 13 0 2.13 2.53 0.86 o 3 13 0 102.02 94.84 3.53 o 0 14 0 1983.53 1933.22 34.65 o 1 14 0 1053.66 1112.32 42.01 o 2 14 0 449.50 462.55 12.63 o 3 14 0 135.46 135.35 4.63 o 1 15 0 247.35 246.11 4.99 o 2 15 0 6.68 3.32 1.15 o 3 15 0 98.26 98.80 3.75 o 0 16 0 4.24 1.79 0.76 o 1 16 0 527.65 489.27 15.00 o 2 16 0 426.20 415.00 11.51 o 3 16 0 42.94 49.37 2.58 o 1 17 0 0.25 4.97 0.73 o 2 17 0 3.05 0.60 1.05 o 3 17 0 128.74 119.95 4.30 o 0 18 0 112.66 86.29 3.13 o 1 18 0 438.38 436.69 8.43 o 2 18 0 474.53 488.76 13.68 o 1 19 0 46.61 42.59 2.08 o 2 19 0 0.02 -1.47 0.98 o 0 20 0 8.44 12.53 1.36 o 1 20 0 233.39 213.65 6.47 o 2 20 0 157.62 160.03 3.76 o 1 21 0 7.07 7.01 0.99 o 2 21 0 23.01 28.60 2.32 o 0 22 0 535.36 458.04 12.87 o 1 22 0 893.93 883.66 16.66 o 1 23 0 13.63 26.71 3.34 o 0 24 0 12.83 23.99 2.10 o -4 1 1 182.09 158.78 7.82 o -3 1 1 1253.70 1202.48 29.12 o -2 1 1 678.70 677.88 16.38 o -1 1 1 240.83 215.17 4.04 o 0 1 1 3957.36 3450.18 61.07 o 1 1 1 11018.40 10210.62 195.86 o 2 1 1 2367.55 2336.66 41.75 o 3 1 1 518.57 473.32 15.67 o 4 1 1 201.89 158.72 5.18 o -4 2 1 21.52 12.53 1.77 o -3 2 1 0.97 3.49 2.15 o -2 2 1 272.46 273.67 8.44 o -1 2 1 4918.93 4922.20 87.29 o 0 2 1 481.96 486.01 7.09 o 1 2 1 7615.11 6607.01 117.03 o 2 2 1 18.21 22.75 2.92 o 3 2 1 72.62 66.54 1.79 o 4 2 1 2.71 5.11 1.15 o -4 3 1 1.98 3.99 1.19 o -3 3 1 675.87 658.35 19.01 o -2 3 1 3779.33 3723.16 68.19 o -1 3 1 1194.97 1235.07 22.10 o 0 3 1 13421.24 11201.53 161.80 o 1 3 1 5358.46 5180.93 91.82 o 2 3 1 155.90 174.71 3.49 o 3 3 1 861.35 828.25 22.46 o 4 3 1 113.15 97.44 3.65 o -4 4 1 25.27 19.72 1.65 o -3 4 1 50.29 48.44 2.86 o -2 4 1 872.64 845.73 15.43 o -1 4 1 12.25 19.97 0.95 o 0 4 1 2556.05 2380.09 34.48 o 1 4 1 1407.52 1399.38 24.95 o 2 4 1 50.43 41.13 2.90 o 3 4 1 13.41 21.53 7.34 o 4 4 1 9.14 7.50 1.41 o -4 5 1 10.92 16.11 1.60 o -3 5 1 423.87 428.62 17.26 o -2 5 1 896.69 794.55 16.15 o -1 5 1 465.96 415.39 10.63 o 0 5 1 855.13 778.56 11.38 o 1 5 1 133.78 97.77 1.91 o 2 5 1 34.51 31.32 6.00 o 3 5 1 407.05 396.93 11.05 o 4 5 1 198.01 166.74 5.42 o -4 6 1 22.54 31.13 2.08 o -3 6 1 3.25 5.25 2.66 o -2 6 1 377.43 350.67 21.87 o -1 6 1 2985.60 3023.57 43.86 o 0 6 1 350.60 353.77 7.06 o 1 6 1 179.76 174.14 12.76 o 2 6 1 15.30 7.91 3.66 o 3 6 1 1.75 1.29 1.10 o 4 6 1 4.84 2.89 1.19 o -4 7 1 61.39 61.18 2.94 o -3 7 1 526.82 508.48 13.96 o -2 7 1 20.03 17.74 1.44 o -1 7 1 180.86 146.57 2.34 o 0 7 1 5369.50 4835.91 69.99 o 1 7 1 1334.12 1308.19 33.28 o 2 7 1 177.86 143.90 9.43 o 3 7 1 280.67 255.30 7.52 o 4 7 1 173.85 151.89 5.06 o -4 8 1 22.26 23.61 2.03 o -3 8 1 44.20 43.35 2.10 o -2 8 1 22.27 19.59 3.02 o -1 8 1 447.17 495.17 7.41 o 0 8 1 111.08 130.65 6.20 o 1 8 1 435.27 483.43 8.95 o 2 8 1 342.15 362.29 9.91 o 3 8 1 155.32 139.36 4.58 o 4 8 1 0.17 -1.36 0.91 o -4 9 1 106.23 131.32 5.23 o -3 9 1 354.74 371.51 10.67 o -2 9 1 1153.14 1139.41 41.43 o -1 9 1 889.89 846.91 12.51 o 0 9 1 65.62 34.44 0.68 o 1 9 1 2633.15 2589.71 46.23 o 2 9 1 927.82 965.73 25.06 o 3 9 1 255.71 217.66 6.56 o 4 9 1 53.64 45.83 2.39 o -4 10 1 4.16 2.48 1.41 o -3 10 1 6.75 6.64 1.17 o -2 10 1 0.23 1.62 0.76 o -1 10 1 806.69 853.51 12.63 o 0 10 1 3.76 5.78 0.70 o 1 10 1 1297.56 1444.52 42.43 o 2 10 1 8.07 7.45 0.88 o 3 10 1 51.01 46.69 2.22 o 4 10 1 0.01 -1.90 1.27 o -3 11 1 91.00 92.57 3.60 o -2 11 1 1209.68 1188.79 30.75 o -1 11 1 2596.60 2498.26 36.38 o 0 11 1 2320.56 2330.63 33.94 o 1 11 1 2312.81 2272.83 40.73 o 2 11 1 1136.40 1173.70 30.39 o 3 11 1 499.41 475.16 13.15 o -3 12 1 113.77 130.84 4.92 o -2 12 1 529.54 600.00 16.26 o -1 12 1 363.16 376.94 7.06 o 0 12 1 262.58 280.50 13.76 o 1 12 1 61.09 67.86 1.76 o 2 12 1 28.06 26.40 1.60 o 3 12 1 12.45 8.57 1.24 o -3 13 1 649.00 693.17 18.88 o -2 13 1 954.31 938.74 24.61 o -1 13 1 1607.98 1552.23 51.23 o 0 13 1 3147.94 3189.21 46.38 o 1 13 1 753.65 765.92 16.66 o 2 13 1 753.06 739.94 19.55 o 3 13 1 163.96 183.71 5.99 o -3 14 1 277.71 280.75 8.55 o -2 14 1 135.70 144.25 4.65 o -1 14 1 0.12 6.49 4.27 o 0 14 1 38.17 49.17 9.06 o 1 14 1 4.88 6.54 0.66 o 2 14 1 50.97 48.67 2.34 o 3 14 1 0.17 -1.15 0.76 o -3 15 1 41.56 41.92 2.24 o -2 15 1 22.81 20.98 1.36 o -1 15 1 697.73 719.56 13.32 o 0 15 1 274.30 252.22 4.98 o 1 15 1 661.36 608.99 11.41 o 2 15 1 548.33 578.83 15.78 o 3 15 1 97.74 95.91 3.82 o -3 16 1 3.60 0.17 1.17 o -2 16 1 13.89 13.01 1.15 o -1 16 1 2.93 0.74 3.32 o 0 16 1 436.88 445.11 12.40 o 1 16 1 16.62 22.59 1.08 o 2 16 1 6.70 8.78 1.31 o 3 16 1 44.70 47.91 2.82 o -3 17 1 5.84 -0.43 1.36 o -2 17 1 291.48 345.80 9.95 o -1 17 1 651.12 654.11 12.30 o 0 17 1 3.30 5.68 3.47 o 1 17 1 40.30 34.71 2.69 o 2 17 1 255.23 255.48 6.17 o 3 17 1 85.58 103.94 4.23 o -2 18 1 18.32 28.98 1.67 o -1 18 1 211.13 212.64 5.09 o 0 18 1 42.77 36.45 1.28 o 1 18 1 129.71 109.79 5.18 o 2 18 1 12.57 19.91 1.81 o -2 19 1 236.37 260.27 7.85 o -1 19 1 897.85 836.23 24.66 o 0 19 1 338.14 300.04 6.09 o 1 19 1 2.83 1.07 5.80 o 2 19 1 225.12 248.57 7.81 o -2 20 1 13.12 15.68 1.65 o -1 20 1 190.15 193.58 4.89 o 0 20 1 37.91 41.19 7.05 o 2 20 1 39.46 44.11 2.82 o -2 21 1 79.15 88.80 3.56 o -1 21 1 397.49 411.95 12.57 o 0 21 1 178.54 201.48 11.79 o 1 21 1 281.86 279.46 8.31 o 2 21 1 575.80 579.12 15.95 o -1 22 1 2.26 0.06 0.84 o 0 22 1 0.07 10.14 5.11 o 1 22 1 36.90 48.08 2.60 o -1 23 1 356.51 368.30 11.68 o 0 23 1 154.71 168.20 8.19 o 1 23 1 424.94 416.61 8.46 o 0 24 1 81.97 78.79 3.60 o -4 0 2 105.66 94.65 3.51 o -3 0 2 1619.45 1614.10 41.46 o -2 0 2 1819.06 1936.53 49.17 o -1 0 2 731.78 827.07 21.13 o 0 0 2 2861.99 2600.63 65.22 o 1 0 2 7824.55 8245.45 206.51 o 2 0 2 110.01 113.60 3.39 o 3 0 2 429.44 392.71 10.67 o 4 0 2 106.09 85.89 3.06 o -4 1 2 9.61 6.59 3.22 o -3 1 2 48.11 57.33 4.05 o -2 1 2 31.72 31.98 2.95 o -1 1 2 162.66 147.17 2.88 o 0 1 2 498.53 514.99 9.26 o 1 1 2 20982.49 20619.23 364.80 o 2 1 2 266.46 251.99 4.86 o 3 1 2 241.13 212.19 4.33 o 4 1 2 8.10 10.26 1.43 o -4 2 2 129.41 125.20 3.09 o -3 2 2 884.23 862.92 16.00 o -2 2 2 2164.26 2134.58 63.32 o -1 2 2 3936.83 3928.90 69.76 o 0 2 2 486.79 449.01 24.10 o 1 2 2 16645.96 16322.00 288.82 o 2 2 2 1260.81 1172.47 21.13 o 3 2 2 611.53 547.42 10.30 o 4 2 2 199.80 171.06 5.39 o -4 3 2 2.42 1.50 1.48 o -3 3 2 0.09 3.61 0.92 o -2 3 2 34.45 36.81 1.05 o -1 3 2 104.18 116.77 2.37 o 0 3 2 72.59 72.07 2.16 o 1 3 2 2082.90 2261.02 40.20 o 2 3 2 17.18 17.70 1.69 o 3 3 2 96.07 77.64 1.91 o 4 3 2 1.44 2.89 1.34 o -4 4 2 22.57 18.21 1.72 o -3 4 2 15.60 14.86 0.91 o -2 4 2 136.04 125.29 4.15 o -1 4 2 1314.55 1226.66 19.15 o 0 4 2 100.70 92.90 2.82 o 1 4 2 6148.71 6280.56 111.29 o 2 4 2 48.77 50.82 1.23 o 3 4 2 164.09 139.53 4.39 o 4 4 2 291.04 246.90 7.38 o -4 5 2 6.97 2.39 1.41 o -3 5 2 152.15 157.67 3.46 o -2 5 2 10.13 11.22 3.09 o -1 5 2 66.30 61.20 1.13 o 0 5 2 885.88 789.27 16.97 o 1 5 2 45.68 54.24 1.21 o 2 5 2 49.98 36.84 6.11 o 3 5 2 94.05 81.54 2.89 o 4 5 2 1.53 3.17 1.48 o -4 6 2 1.16 -0.05 1.19 o -3 6 2 745.11 741.66 19.35 o -2 6 2 2076.15 2261.71 40.55 o -1 6 2 2564.46 2497.99 36.30 o 0 6 2 5.57 10.71 0.31 o 1 6 2 2625.42 2802.60 70.68 o 2 6 2 437.32 382.18 26.29 o 3 6 2 155.69 161.63 5.04 o 4 6 2 26.01 30.60 1.98 o -4 7 2 44.86 34.52 2.10 o -3 7 2 41.07 46.67 2.10 o -2 7 2 137.84 142.61 3.06 o -1 7 2 75.22 86.84 1.84 o 0 7 2 2636.83 2647.30 38.43 o 1 7 2 629.41 610.42 11.21 o 2 7 2 36.48 37.93 1.67 o 3 7 2 9.00 8.33 1.03 o 4 7 2 0.00 2.36 1.31 o -4 8 2 25.29 29.08 2.15 o -3 8 2 269.68 265.88 7.85 o -2 8 2 698.21 655.66 28.51 o -1 8 2 1117.28 1152.79 16.92 o 0 8 2 173.80 157.88 2.77 o 1 8 2 2054.20 1981.69 35.47 o 2 8 2 336.95 354.34 9.81 o 3 8 2 324.98 342.29 9.76 o 4 8 2 94.01 86.80 3.46 o -4 9 2 3.11 13.53 1.69 o -3 9 2 3.33 2.08 1.10 o -2 9 2 0.01 0.29 1.62 o -1 9 2 143.49 169.30 3.98 o 0 9 2 2643.56 2677.11 47.44 o 1 9 2 25.64 22.92 1.29 o 2 9 2 63.31 60.92 2.34 o 3 9 2 31.05 29.46 1.84 o 4 9 2 1.07 4.63 1.31 o -3 10 2 470.41 465.08 13.01 o -2 10 2 1079.36 1055.66 61.36 o -1 10 2 1237.58 1222.49 19.48 o 0 10 2 2888.72 2975.24 43.24 o 1 10 2 3006.81 3388.58 113.19 o 2 10 2 13.96 9.31 1.05 o 3 10 2 376.34 346.20 9.86 o -3 11 2 18.90 16.18 1.55 o -2 11 2 94.72 112.08 3.70 o -1 11 2 0.08 9.18 5.70 o 0 11 2 29.75 35.45 6.05 o 1 11 2 497.81 541.42 10.11 o 2 11 2 15.68 17.88 1.38 o 3 11 2 3.99 11.79 1.38 o -3 12 2 228.72 248.43 7.69 o -2 12 2 35.91 31.08 1.60 o -1 12 2 2414.31 2429.13 35.46 o 0 12 2 1864.14 1791.98 26.21 o 1 12 2 1498.05 1668.27 39.73 o 2 12 2 1577.70 1682.16 43.28 o 3 12 2 352.03 372.53 10.96 o -3 13 2 41.45 43.21 2.41 o -2 13 2 42.28 47.53 2.22 o -1 13 2 58.51 57.16 4.07 o 0 13 2 2.84 7.66 3.87 o 1 13 2 3.63 8.59 3.75 o 2 13 2 14.02 16.14 1.48 o 3 13 2 1.12 -1.72 1.15 o -3 14 2 148.84 170.56 6.11 o -2 14 2 203.87 225.08 6.80 o -1 14 2 870.83 871.24 13.08 o 0 14 2 409.95 407.54 6.27 o 1 14 2 250.20 239.52 7.70 o 2 14 2 985.29 989.62 19.46 o 3 14 2 230.95 241.12 7.73 o -3 15 2 41.05 36.71 2.20 o -2 15 2 2.27 0.00 0.86 o -1 15 2 4.44 10.32 4.33 o 0 15 2 7.22 8.43 0.88 o 1 15 2 390.55 397.20 7.76 o 2 15 2 4.22 8.90 1.43 o 3 15 2 5.46 -0.88 1.10 o -3 16 2 311.42 305.72 9.19 o -2 16 2 1324.90 1379.21 35.71 o -1 16 2 646.55 644.13 12.82 o 0 16 2 653.94 610.53 17.94 o 1 16 2 141.43 145.55 3.31 o 2 16 2 85.76 84.86 3.44 o 3 16 2 113.26 116.60 3.14 o -3 17 2 18.35 11.84 1.69 o -2 17 2 18.23 14.47 1.27 o -1 17 2 4.09 10.10 3.61 o 0 17 2 0.19 12.03 1.24 o 1 17 2 118.14 111.70 2.68 o 2 17 2 21.12 23.78 1.96 o 3 17 2 7.94 11.62 1.35 o -2 18 2 5.90 1.34 1.12 o -1 18 2 491.62 467.40 9.10 o 0 18 2 647.71 658.13 17.76 o 1 18 2 2.59 5.31 3.74 o 2 18 2 121.40 130.36 4.92 o -2 19 2 0.02 0.59 1.49 o -1 19 2 0.43 7.39 5.53 o 0 19 2 21.20 28.43 1.74 o 1 19 2 51.37 45.94 1.52 o 2 19 2 7.58 13.20 2.22 o -2 20 2 64.98 67.46 2.27 o -1 20 2 586.03 535.35 23.73 o 0 20 2 622.75 617.71 11.91 o 1 20 2 29.71 33.06 1.98 o 2 20 2 544.11 562.17 15.61 o -2 21 2 2.79 -2.18 1.46 o -1 21 2 14.41 16.80 4.74 o 0 21 2 216.80 193.66 11.06 o 1 21 2 180.41 158.55 5.32 o 2 21 2 58.25 51.99 2.70 o -1 22 2 99.64 94.00 4.58 o 0 22 2 374.25 356.95 11.85 o 1 22 2 70.71 80.45 3.37 o -1 23 2 24.87 37.60 2.34 o 0 23 2 7.99 9.89 1.12 o 1 23 2 52.60 60.44 3.13 o -4 1 3 166.98 168.23 4.00 o -3 1 3 179.12 175.18 6.10 o -2 1 3 3118.28 3248.40 58.00 o -1 1 3 4630.79 4434.26 64.24 o 0 1 3 12.33 17.15 1.50 o 1 1 3 2321.94 2464.91 46.19 o 2 1 3 7251.64 7331.70 135.91 o 3 1 3 153.42 148.10 5.76 o 4 1 3 127.53 122.48 4.23 o -4 2 3 13.87 18.31 8.24 o -3 2 3 83.44 89.63 3.32 o -2 2 3 154.62 144.97 4.06 o -1 2 3 257.52 274.20 4.20 o 0 2 3 548.30 615.75 13.59 o 1 2 3 359.80 408.81 7.49 o 2 2 3 655.28 704.56 12.91 o 3 2 3 446.34 360.42 6.95 o 4 2 3 0.94 7.04 1.38 o -4 3 3 261.54 254.75 5.48 o -3 3 3 314.39 328.00 11.16 o -2 3 3 4068.15 4356.11 77.63 o -1 3 3 281.05 355.34 5.38 o 0 3 3 2926.13 3138.42 55.73 o 1 3 3 3315.21 3546.93 63.00 o 2 3 3 32.66 67.22 16.44 o 3 3 3 17.14 21.57 0.99 o 4 3 3 163.69 131.63 4.61 o -4 4 3 21.39 22.32 1.84 o -3 4 3 14.06 14.98 2.51 o -2 4 3 9.01 14.58 0.72 o -1 4 3 1680.75 1975.95 28.81 o 0 4 3 0.01 2.40 0.25 o 1 4 3 666.59 750.31 18.30 o 2 4 3 175.72 165.51 3.36 o 3 4 3 4.57 6.95 0.88 o 4 4 3 5.15 7.35 1.31 o -4 5 3 144.34 165.31 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