#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219627.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_2219627_Fobs loop_ _publ_author_name 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Bis[4-(dimethylamino)pyridinium] tetrabromidodiphenylplumbate(IV) ; _journal_coeditor_code IM2080 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1222 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.998 _cell_angle_gamma 90.000 _cell_length_a 9.4994 _cell_length_b 13.8815 _cell_length_c 10.9906 _exptl_crystal_F_000 876.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file im2080Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 311.68 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 6789.89 6424.91 203.35 o 4 0 0 46622.54 45654.03 941.98 o 6 0 0 437.69 364.62 47.43 o 8 0 0 10376.01 10460.82 386.27 o 10 0 0 184.65 24.73 91.98 o 12 0 0 4049.12 3967.29 230.37 o 1 1 0 31382.76 30261.17 435.24 o 2 1 0 6637.28 6755.28 121.44 o 3 1 0 42713.21 42439.53 759.44 o 4 1 0 3038.72 2743.28 85.95 o 5 1 0 3761.26 4034.09 84.74 o 6 1 0 3732.71 3492.05 83.32 o 7 1 0 6613.83 6856.03 139.45 o 8 1 0 576.58 531.54 56.64 o 9 1 0 417.76 437.47 57.72 o 10 1 0 38.64 8.01 55.13 o 11 1 0 3875.33 3571.52 142.53 o 12 1 0 1748.45 1549.96 110.76 o 0 2 0 53107.67 55336.75 1616.41 o 1 2 0 2141.55 2638.00 53.70 o 2 2 0 22868.93 24614.37 352.16 o 3 2 0 54728.41 54353.29 768.25 o 4 2 0 18765.40 19078.09 286.48 o 5 2 0 267.74 232.38 32.07 o 6 2 0 7327.77 7433.24 216.80 o 7 2 0 6299.13 5876.70 129.45 o 8 2 0 9376.94 9443.58 470.98 o 9 2 0 708.89 693.70 74.82 o 10 2 0 4123.89 4008.03 137.91 o 11 2 0 3.91 12.27 62.93 o 12 2 0 4143.90 4082.79 164.41 o 1 3 0 7940.90 9075.04 157.00 o 2 3 0 11126.86 11437.86 243.31 o 3 3 0 3894.18 4444.72 111.03 o 4 3 0 1813.64 1582.78 41.31 o 5 3 0 24845.16 26021.58 387.34 o 6 3 0 11243.29 11239.47 201.74 o 7 3 0 12488.63 12421.18 230.91 o 8 3 0 1525.66 1541.87 72.17 o 9 3 0 11328.55 11477.51 228.93 o 10 3 0 187.91 222.46 61.51 o 11 3 0 5780.68 5768.61 179.08 o 12 3 0 2595.49 2913.46 257.39 o 0 4 0 14838.89 14763.36 303.08 o 1 4 0 14145.82 15621.64 261.66 o 2 4 0 17608.40 20402.68 418.59 o 3 4 0 6285.53 6222.86 154.48 o 4 4 0 2602.71 2965.94 75.52 o 5 4 0 628.07 773.90 42.41 o 6 4 0 44237.19 44337.43 744.49 o 7 4 0 1851.28 1835.80 78.74 o 8 4 0 9538.09 9360.76 189.36 o 9 4 0 1089.77 1097.72 71.77 o 10 4 0 16508.98 16923.36 373.54 o 11 4 0 3.30 -4.15 87.42 o 12 4 0 3659.87 3753.94 206.29 o 1 5 0 2331.77 3168.06 61.47 o 2 5 0 925.99 808.92 54.81 o 3 5 0 938.62 1107.39 108.88 o 4 5 0 505.17 335.85 42.01 o 5 5 0 20319.89 20810.12 367.16 o 6 5 0 1138.12 1103.45 55.82 o 7 5 0 10417.81 10462.79 220.10 o 8 5 0 87.15 169.84 43.66 o 9 5 0 25707.83 25794.57 431.54 o 10 5 0 590.26 665.24 99.59 o 11 5 0 2728.04 2880.01 168.94 o 0 6 0 231.58 231.82 38.40 o 1 6 0 131.09 218.57 19.08 o 2 6 0 34910.55 37288.46 607.81 o 3 6 0 19595.23 20298.02 431.64 o 4 6 0 2810.79 3094.22 108.60 o 5 6 0 1246.28 1075.10 77.23 o 6 6 0 35311.28 36056.05 772.92 o 7 6 0 3128.28 3176.02 137.75 o 8 6 0 3536.03 3776.81 136.64 o 9 6 0 154.07 232.89 70.02 o 10 6 0 10554.12 10942.21 312.42 o 11 6 0 74.25 82.12 90.16 o 1 7 0 19749.22 20007.48 294.71 o 2 7 0 6850.57 6610.13 116.78 o 3 7 0 10801.56 11308.78 265.28 o 4 7 0 2096.87 1993.14 89.44 o 5 7 0 11624.71 11997.17 294.26 o 6 7 0 8233.96 8515.20 237.50 o 7 7 0 1694.30 1810.92 106.91 o 8 7 0 190.68 242.61 70.65 o 9 7 0 4654.04 4936.34 173.58 o 10 7 0 11.83 -54.17 69.57 o 11 7 0 1867.19 1834.47 154.91 o 0 8 0 43766.65 43081.63 859.28 o 1 8 0 2113.42 2312.66 56.39 o 2 8 0 19466.17 19885.96 297.90 o 3 8 0 15861.76 15792.01 354.93 o 4 8 0 19345.86 20512.53 452.05 o 5 8 0 1757.13 2019.62 102.06 o 6 8 0 1093.46 1064.74 82.65 o 7 8 0 4047.54 4237.22 248.40 o 8 8 0 2349.40 2270.65 131.41 o 9 8 0 1484.26 1595.72 140.15 o 10 8 0 313.41 282.65 83.76 o 11 8 0 132.47 124.16 103.84 o 1 9 0 35590.97 34827.41 500.91 o 2 9 0 131.71 192.64 21.25 o 3 9 0 22826.22 23042.18 497.74 o 4 9 0 640.56 759.77 66.71 o 5 9 0 2600.52 2738.93 120.85 o 6 9 0 64.99 79.07 55.93 o 7 9 0 3753.18 3781.01 193.89 o 8 9 0 389.80 536.20 86.44 o 9 9 0 139.85 154.05 75.66 o 10 9 0 865.41 752.78 101.90 o 0 10 0 50876.47 50456.01 1598.66 o 1 10 0 1620.50 1651.29 70.87 o 2 10 0 3325.21 3312.89 99.10 o 3 10 0 348.15 327.48 44.78 o 4 10 0 17511.51 17690.19 408.30 o 5 10 0 4088.90 4128.78 152.04 o 6 10 0 53.88 81.57 129.54 o 7 10 0 73.31 26.34 64.51 o 8 10 0 5127.78 5006.54 198.66 o 9 10 0 2.97 -16.44 71.76 o 10 10 0 541.15 392.21 93.87 o 1 11 0 7755.51 7975.20 173.87 o 2 11 0 3356.96 3259.25 148.20 o 3 11 0 12480.15 12601.85 254.89 o 4 11 0 4958.08 5137.45 297.20 o 5 11 0 3001.32 3103.88 136.09 o 6 11 0 876.94 937.93 91.35 o 7 11 0 10919.46 10965.42 315.00 o 8 11 0 42.33 201.13 84.57 o 9 11 0 1787.76 1825.19 166.16 o 0 12 0 5457.75 5415.77 248.21 o 1 12 0 2446.35 2539.80 122.26 o 2 12 0 780.87 855.83 60.57 o 3 12 0 8567.53 8572.51 196.81 o 4 12 0 9724.32 9650.66 264.46 o 5 12 0 495.77 571.21 78.60 o 6 12 0 3720.87 3639.56 163.76 o 7 12 0 2851.76 2661.55 272.42 o 8 12 0 9817.38 10240.38 349.23 o 9 12 0 1684.06 1837.07 143.60 o 1 13 0 351.72 405.91 71.66 o 2 13 0 623.14 719.40 84.35 o 3 13 0 4317.65 4335.30 132.18 o 4 13 0 210.77 360.72 70.25 o 5 13 0 7228.33 7199.53 329.14 o 6 13 0 524.33 541.74 91.95 o 7 13 0 8434.25 8602.83 277.12 o 8 13 0 937.50 893.33 114.62 o 0 14 0 51.20 7.96 88.42 o 1 14 0 3473.28 3343.12 153.87 o 2 14 0 5054.12 4869.05 186.86 o 3 14 0 235.61 233.79 110.34 o 4 14 0 1826.12 1610.75 170.28 o 5 14 0 2363.27 2601.81 195.20 o 6 14 0 11326.08 11769.49 335.01 o 7 14 0 7.23 31.63 107.53 o 1 15 0 5087.05 5119.22 195.90 o 2 15 0 911.27 1007.10 105.98 o 3 15 0 3254.03 2833.07 213.46 o 4 15 0 2718.09 3336.14 237.53 o 5 15 0 5965.63 6099.62 317.99 o 6 15 0 243.32 360.42 142.56 o 0 16 0 212.93 401.91 131.88 o 1 16 0 87.93 81.49 83.34 o 2 16 0 12457.82 12182.03 471.83 o 3 16 0 1624.01 2046.01 202.13 o 4 16 0 1234.06 1283.86 179.84 o 5 16 0 497.37 1021.04 164.29 o 1 17 0 11458.96 11389.57 369.97 o 2 17 0 518.30 663.60 113.47 o 3 17 0 3871.97 3935.31 271.72 o 4 17 0 35.48 143.59 137.97 o 0 18 0 4741.62 5509.53 330.64 o -11 0 1 14868.56 14200.82 401.31 o -9 0 1 2883.25 2726.20 180.02 o -7 0 1 6823.50 6837.66 198.59 o -5 0 1 282.55 159.23 45.90 o -3 0 1 11516.93 13258.86 406.41 o -1 0 1 44402.47 42419.02 865.21 o 1 0 1 66642.38 64630.37 2000.58 o 3 0 1 54472.32 50488.06 1205.42 o 5 0 1 25415.39 22690.86 497.50 o 7 0 1 19857.15 18877.37 442.54 o 9 0 1 2201.58 1854.46 152.20 o 11 0 1 2993.81 2467.69 145.34 o -12 1 1 8079.07 8062.52 234.21 o -11 1 1 7.21 62.92 67.68 o -10 1 1 2717.67 2818.09 119.59 o -9 1 1 6218.96 6039.25 164.89 o -8 1 1 11050.22 10670.79 235.59 o -7 1 1 209.18 138.92 33.19 o -6 1 1 421.03 405.80 37.43 o -5 1 1 95.36 46.43 23.15 o -4 1 1 21231.36 23658.61 407.05 o -3 1 1 5732.56 5339.18 130.41 o -2 1 1 2681.28 3257.90 65.71 o -1 1 1 36.95 30.51 7.11 o 0 1 1 41647.46 41914.04 810.74 o 1 1 1 973.63 777.87 21.65 o 2 1 1 10076.41 9404.14 130.17 o 3 1 1 1370.39 1601.71 49.18 o 4 1 1 88750.41 85877.21 1235.16 o 5 1 1 3322.08 3880.22 85.27 o 6 1 1 4839.71 4735.08 104.10 o 7 1 1 8809.05 8120.28 165.65 o 8 1 1 20221.48 18992.64 370.83 o 9 1 1 2.02 -32.86 44.97 o 10 1 1 88.98 149.07 58.46 o 11 1 1 493.41 476.66 75.53 o 12 1 1 3523.33 3223.67 143.89 o -12 2 1 2970.38 3055.68 194.95 o -11 2 1 7464.22 7394.02 208.80 o -10 2 1 244.56 226.91 99.60 o -9 2 1 4511.61 4629.69 142.31 o -8 2 1 5350.92 5097.68 142.21 o -7 2 1 10823.44 10394.69 219.83 o -6 2 1 187.96 262.19 26.63 o -5 2 1 4130.76 4164.73 83.07 o -4 2 1 169.80 206.53 24.92 o -3 2 1 22361.83 23861.38 401.37 o -2 2 1 29154.28 27850.06 457.11 o -1 2 1 10487.72 10951.54 302.47 o 0 2 1 5082.87 4298.05 75.22 o 1 2 1 37490.90 40004.34 554.62 o 2 2 1 12055.94 11924.47 181.32 o 3 2 1 16375.47 16811.27 226.84 o 4 2 1 3019.25 3205.79 62.61 o 5 2 1 12165.43 12503.47 185.01 o 6 2 1 3645.51 3262.74 74.01 o 7 2 1 9439.49 9240.07 158.35 o 8 2 1 1292.37 1185.39 64.72 o 9 2 1 5629.93 5781.57 160.59 o 10 2 1 2855.80 2892.79 120.45 o 11 2 1 3673.67 3647.96 155.44 o 12 2 1 684.85 590.30 88.72 o -12 3 1 803.73 626.00 121.30 o -11 3 1 47.34 65.24 68.38 o -10 3 1 4080.50 4056.02 144.35 o -9 3 1 8981.04 9019.83 216.43 o -8 3 1 8674.46 8292.83 173.49 o -7 3 1 2.49 28.78 36.26 o -6 3 1 28094.20 27915.19 489.35 o -5 3 1 3416.17 3258.00 88.77 o -4 3 1 18822.91 18361.40 369.88 o -3 3 1 26931.44 26290.08 439.37 o -2 3 1 28371.54 28454.68 582.50 o -1 3 1 126.59 396.64 32.93 o 0 3 1 10772.47 11983.59 175.16 o 1 3 1 5135.93 4674.61 88.58 o 2 3 1 39771.14 45666.52 742.66 o 3 3 1 5958.83 6559.48 128.42 o 4 3 1 4364.22 5430.31 98.85 o 5 3 1 3964.99 4430.00 83.72 o 6 3 1 9191.63 9617.15 154.32 o 7 3 1 12758.31 12142.83 218.30 o 8 3 1 5456.57 5354.44 132.42 o 9 3 1 7.68 43.19 45.31 o 10 3 1 13916.43 13242.39 289.23 o 11 3 1 2930.31 2905.61 131.15 o 12 3 1 3730.42 3950.18 198.63 o -12 4 1 895.73 984.72 216.55 o -11 4 1 251.27 165.48 91.51 o -10 4 1 166.91 130.00 87.87 o -9 4 1 12245.47 12320.98 246.43 o -8 4 1 1213.35 1178.45 96.00 o -7 4 1 9363.35 9297.66 203.44 o -6 4 1 249.27 365.75 45.78 o -5 4 1 43822.95 43162.41 721.10 o -4 4 1 2152.40 2375.44 66.90 o -3 4 1 33311.38 33329.32 550.99 o -2 4 1 3140.58 3121.82 92.88 o -1 4 1 26951.41 27989.21 455.97 o 0 4 1 9123.49 9759.58 205.66 o 1 4 1 1335.80 1356.57 38.84 o 2 4 1 290.88 286.24 26.18 o 3 4 1 4203.19 5527.51 113.33 o 4 4 1 0.18 5.43 21.22 o 5 4 1 2782.72 3403.78 75.58 o 6 4 1 644.69 701.31 36.06 o 7 4 1 4022.57 4477.34 111.04 o 8 4 1 0.09 -35.58 37.63 o 9 4 1 10997.82 11286.29 226.59 o 10 4 1 70.89 34.06 59.81 o 11 4 1 4229.30 4514.82 163.97 o -11 5 1 54.44 133.36 127.57 o -10 5 1 7802.01 8460.00 379.67 o -9 5 1 100.96 181.97 67.76 o -8 5 1 3418.75 3507.05 117.23 o -7 5 1 334.94 380.02 65.11 o -6 5 1 46044.71 46116.04 776.68 o -5 5 1 435.29 527.85 38.29 o -4 5 1 13410.74 13219.35 241.90 o -3 5 1 147.39 240.91 35.66 o -2 5 1 54492.00 54773.75 1083.39 o -1 5 1 2300.45 2146.39 59.76 o 0 5 1 70.61 105.04 14.26 o 1 5 1 1114.41 1132.40 38.90 o 2 5 1 28860.05 32063.79 521.95 o 3 5 1 1134.34 1325.76 60.27 o 4 5 1 2973.45 2561.33 92.96 o 5 5 1 1198.14 1170.92 69.29 o 6 5 1 17656.55 18359.66 350.35 o 7 5 1 89.26 118.22 46.34 o 8 5 1 338.31 326.22 72.67 o 9 5 1 137.42 164.48 51.89 o 10 5 1 21014.08 20972.04 834.69 o 11 5 1 149.43 51.00 149.11 o -11 6 1 233.16 296.39 104.28 o -10 6 1 26.78 121.60 87.42 o -9 6 1 11366.33 11916.56 343.76 o -8 6 1 4179.17 4332.84 175.88 o -7 6 1 5715.69 5966.56 150.66 o -6 6 1 19.70 23.69 31.26 o -5 6 1 31767.99 32248.56 550.29 o -4 6 1 15.42 34.89 40.51 o -3 6 1 18517.62 19123.46 414.02 o -2 6 1 6551.45 6085.28 129.78 o -1 6 1 21904.92 22654.22 382.01 o 0 6 1 3839.71 3255.60 109.02 o 1 6 1 8145.22 9042.12 147.28 o 2 6 1 490.64 350.22 28.03 o 3 6 1 7397.95 8332.86 231.40 o 4 6 1 1431.06 1475.74 72.69 o 5 6 1 8451.56 9488.21 237.76 o 6 6 1 2238.89 2141.72 102.25 o 7 6 1 3984.80 4206.33 150.20 o 8 6 1 1469.20 1371.96 87.01 o 9 6 1 9940.42 10405.00 280.49 o 10 6 1 2389.20 2589.89 141.52 o 11 6 1 2392.90 2337.00 157.77 o -11 7 1 3.62 -6.46 98.18 o -10 7 1 4566.10 4776.06 186.07 o -9 7 1 3704.10 3860.79 182.99 o -8 7 1 4037.11 4252.92 180.29 o -7 7 1 8.97 14.69 59.37 o -6 7 1 9567.86 10032.35 272.34 o -5 7 1 1490.37 1350.33 84.91 o -4 7 1 3788.19 4095.89 136.90 o -3 7 1 19399.13 19347.19 423.80 o -2 7 1 17376.34 17820.06 315.25 o -1 7 1 315.09 241.63 27.70 o 0 7 1 8121.83 8482.69 200.72 o 1 7 1 20996.50 20001.96 512.92 o 2 7 1 23388.59 23716.65 490.45 o 3 7 1 3295.69 3327.50 106.48 o 4 7 1 9270.44 9499.00 234.23 o 5 7 1 823.93 912.21 67.32 o 6 7 1 9257.51 9722.64 255.39 o 7 7 1 8166.35 8506.13 207.77 o 8 7 1 3003.73 3227.30 128.89 o 9 7 1 28.99 9.58 62.52 o 10 7 1 5134.93 5387.60 264.74 o 11 7 1 2917.19 3360.28 181.85 o -11 8 1 4777.17 4752.17 236.83 o -10 8 1 188.77 91.20 82.03 o -9 8 1 3851.86 4229.82 195.96 o -8 8 1 6389.70 6701.35 233.52 o -7 8 1 2728.07 3018.60 145.50 o -6 8 1 251.13 302.23 65.60 o -5 8 1 2354.52 2686.62 118.36 o -4 8 1 341.48 397.07 54.73 o -3 8 1 2800.69 3148.37 115.24 o -2 8 1 2572.11 2341.70 77.60 o -1 8 1 12490.96 13347.66 208.17 o 0 8 1 17.10 41.70 43.38 o 1 8 1 24429.67 24470.33 361.45 o 2 8 1 2097.21 2100.92 72.99 o 3 8 1 26419.19 25717.62 465.36 o 4 8 1 179.85 244.72 47.12 o 5 8 1 14284.29 14382.60 339.76 o 6 8 1 1659.30 1651.55 94.44 o 7 8 1 10152.01 9847.87 270.68 o 8 8 1 568.17 665.24 75.29 o 9 8 1 2262.11 2159.25 120.34 o 10 8 1 1810.18 1890.32 126.01 o -10 9 1 3169.34 3221.05 162.81 o -9 9 1 435.73 559.60 103.38 o -8 9 1 5930.84 6572.83 234.25 o -7 9 1 1042.86 1096.61 101.86 o -6 9 1 83.32 135.14 126.31 o -5 9 1 458.61 430.83 77.79 o -4 9 1 6425.43 6818.04 199.37 o -3 9 1 3997.69 4402.76 222.27 o -2 9 1 516.86 670.93 48.37 o -1 9 1 2349.50 2317.27 89.58 o 0 9 1 38740.61 39757.89 568.12 o 1 9 1 3101.49 3168.68 74.18 o 2 9 1 12250.94 11513.55 197.94 o 3 9 1 2267.72 2273.92 80.41 o 4 9 1 39949.23 41287.03 848.49 o 5 9 1 3696.03 3976.36 142.98 o 6 9 1 7967.09 8490.06 240.49 o 7 9 1 1197.52 1157.03 166.02 o 8 9 1 10953.75 11133.48 278.64 o 9 9 1 694.42 693.51 88.69 o 10 9 1 86.96 94.82 81.31 o -10 10 1 707.52 977.78 170.02 o -9 10 1 546.52 544.13 139.75 o -8 10 1 461.37 539.88 203.53 o -7 10 1 6991.45 7215.15 242.10 o -6 10 1 40.18 61.98 61.63 o -5 10 1 309.37 344.16 65.16 o -4 10 1 115.17 114.86 57.51 o -3 10 1 8001.62 8773.65 253.41 o -2 10 1 2938.20 2710.51 91.57 o -1 10 1 5744.77 6218.63 144.63 o 0 10 1 1383.64 1277.48 46.20 o 1 10 1 16640.21 16573.54 259.71 o 2 10 1 752.43 825.93 77.07 o 3 10 1 14896.90 14780.99 282.13 o 4 10 1 19.33 47.53 45.92 o 5 10 1 14133.17 14355.33 349.10 o 6 10 1 179.19 286.91 67.06 o 7 10 1 8227.92 8672.32 259.07 o 8 10 1 974.41 1004.51 90.31 o 9 10 1 1538.92 1547.54 111.10 o 10 10 1 5.30 -54.06 76.94 o -9 11 1 2776.91 3329.13 187.18 o -8 11 1 6910.99 6986.93 250.53 o -7 11 1 359.50 463.81 122.89 o -6 11 1 1150.84 1287.58 162.41 o -5 11 1 380.02 447.69 71.95 o -4 11 1 13546.51 13126.95 392.03 o -3 11 1 4967.48 5058.14 167.01 o -2 11 1 2094.70 2005.89 141.59 o -1 11 1 1231.03 1199.26 63.59 o 0 11 1 21708.06 22168.76 394.00 o 1 11 1 4205.04 4150.67 120.07 o 2 11 1 1423.49 1473.53 69.08 o 3 11 1 490.58 584.44 53.93 o 4 11 1 18296.01 18358.05 422.15 o 5 11 1 59.39 16.56 53.36 o 6 11 1 2727.05 2594.04 129.90 o 7 11 1 4027.75 4681.96 183.14 o 8 11 1 11921.94 12273.11 304.06 o 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