#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/86/2228654.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_2228654_Fobs loop_ _publ_author_name 'Hidouri, Mourad' 'Ben Amara, Mongi' _publ_section_title ; K~0.53~Mn~2.37~Fe~1.24~(PO~4~)~3~ ; _journal_coeditor_code BR2150 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i1 _journal_volume 67 _journal_year 2011 _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 114.870 _cell_angle_gamma 90.000 _cell_length_a 12.2720 _cell_length_b 12.6060 _cell_length_c 6.4160 _exptl_crystal_F_000 957.00 _reflns_d_resolution_high 0.7114 _[local]_cod_data_source_file br2150Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mourad13 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.24 _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 12784.83 11534.80 265.62 o 4 0 0 140054.91 133202.14 2321.03 o 6 0 0 281.58 272.49 35.42 o 8 0 0 32628.03 32039.47 737.64 o 10 0 0 2455.46 2460.95 102.63 o 12 0 0 4268.47 4203.90 139.60 o 14 0 0 1319.41 1354.81 169.84 o 1 1 0 1368.51 1399.69 82.24 o 3 1 0 15511.35 14806.52 449.05 o 5 1 0 26322.39 27120.84 606.87 o 7 1 0 12876.02 13093.24 220.96 o 9 1 0 1916.87 2042.65 55.97 o 11 1 0 2430.67 2352.68 73.08 o 13 1 0 3242.25 3299.92 109.32 o 15 1 0 465.60 404.49 66.10 o 0 2 0 21943.93 19574.76 185.14 o 2 2 0 1736.23 1797.92 70.00 o 4 2 0 11227.80 11219.83 249.28 o 6 2 0 11.18 -37.65 43.44 o 8 2 0 2040.02 2022.16 74.39 o 10 2 0 572.00 596.70 58.99 o 12 2 0 675.57 680.91 109.22 o 14 2 0 3068.60 2928.85 143.80 o 1 3 0 144.65 179.13 32.44 o 3 3 0 9362.77 9026.60 220.60 o 5 3 0 14159.36 14562.61 440.93 o 7 3 0 22071.27 22303.23 373.62 o 9 3 0 1676.68 2058.72 81.82 o 11 3 0 24055.50 23434.46 691.35 o 13 3 0 2141.95 2147.68 119.04 o 15 3 0 8763.82 7632.40 230.41 o 0 4 0 4476.23 4812.74 98.21 o 2 4 0 126030.36 128532.29 6568.08 o 4 4 0 4042.68 4480.19 77.72 o 6 4 0 63344.33 66980.80 3335.60 o 8 4 0 704.66 712.81 56.19 o 10 4 0 9360.77 9596.54 419.36 o 12 4 0 271.10 271.36 77.87 o 14 4 0 1800.77 1784.90 196.28 o 1 5 0 445.20 672.63 38.72 o 3 5 0 20524.12 21613.21 402.39 o 5 5 0 1350.79 1467.94 83.69 o 7 5 0 5468.12 5519.91 145.89 o 9 5 0 565.60 502.38 62.63 o 11 5 0 780.17 716.83 78.77 o 13 5 0 1435.99 1236.51 110.52 o 15 5 0 3.98 -127.30 127.30 o 0 6 0 28573.74 27937.45 287.24 o 2 6 0 24903.06 25015.85 179.73 o 4 6 0 4891.36 4840.29 205.73 o 6 6 0 555.38 536.37 48.79 o 8 6 0 2916.88 2857.41 94.43 o 10 6 0 550.15 556.68 67.36 o 12 6 0 1915.89 1968.33 117.38 o 14 6 0 575.86 562.41 103.97 o 1 7 0 1404.68 1333.58 52.40 o 3 7 0 3125.07 3117.12 94.37 o 5 7 0 26881.86 27128.31 306.19 o 7 7 0 71.31 108.10 50.03 o 9 7 0 13889.11 13736.96 205.90 o 11 7 0 22.85 -33.34 86.27 o 13 7 0 6945.15 6750.99 204.27 o 0 8 0 22743.25 21264.39 270.39 o 2 8 0 2032.71 1788.52 65.94 o 4 8 0 6069.86 6236.96 119.43 o 6 8 0 391.51 505.05 55.89 o 8 8 0 4013.95 4256.72 117.88 o 10 8 0 680.39 760.32 80.47 o 12 8 0 1438.12 1380.46 117.17 o 1 9 0 7074.14 6585.38 118.02 o 3 9 0 22.71 -30.20 64.56 o 5 9 0 7878.96 8167.01 146.07 o 7 9 0 268.71 279.49 55.06 o 9 9 0 9032.73 9089.16 344.52 o 11 9 0 140.62 170.09 93.16 o 13 9 0 3011.06 3081.84 154.39 o 0 10 0 104.40 68.08 54.39 o 2 10 0 3389.14 3229.48 96.62 o 4 10 0 15.05 -68.04 68.04 o 6 10 0 464.92 490.63 62.03 o 8 10 0 642.92 674.41 76.95 o 10 10 0 667.84 667.56 89.62 o 12 10 0 301.55 422.39 199.98 o 1 11 0 876.28 941.65 58.24 o 3 11 0 162.73 111.31 138.67 o 5 11 0 1592.31 1489.12 80.64 o 7 11 0 532.17 669.04 120.81 o 9 11 0 1169.34 1373.62 175.03 o 11 11 0 3520.48 3552.47 504.11 o 0 12 0 6796.64 6153.64 189.77 o 2 12 0 2277.82 2154.80 196.67 o 4 12 0 2129.23 2002.80 91.43 o 6 12 0 393.23 455.24 77.87 o 8 12 0 23.95 29.15 85.21 o 10 12 0 472.74 412.88 94.97 o 1 13 0 335.53 324.01 57.77 o 3 13 0 6563.93 6472.18 166.43 o 5 13 0 345.11 253.65 103.59 o 7 13 0 4462.87 4428.20 159.72 o 9 13 0 167.89 222.69 82.40 o 0 14 0 893.35 998.42 122.66 o 2 14 0 2832.06 2817.77 122.31 o 4 14 0 186.97 155.43 150.49 o 6 14 0 1607.82 1761.59 112.72 o 8 14 0 789.47 743.96 90.54 o 1 15 0 0.39 -3.24 98.15 o 3 15 0 371.07 283.34 116.03 o 5 15 0 147.75 50.21 91.08 o 7 15 0 1530.58 1578.00 172.33 o 0 16 0 2745.83 2782.72 175.94 o 2 16 0 1947.84 2042.70 115.87 o 4 16 0 801.25 804.49 90.04 o 6 16 0 744.65 786.47 99.63 o 1 17 0 294.18 404.26 82.37 o 3 17 0 294.76 490.50 73.89 o -15 1 1 774.72 916.58 93.19 o -13 1 1 5448.54 5094.30 116.22 o -11 1 1 2598.60 2392.36 66.73 o -9 1 1 3222.28 3065.68 82.08 o -7 1 1 77.09 73.22 43.76 o -5 1 1 34.17 102.93 20.58 o -3 1 1 26.29 33.04 22.88 o -1 1 1 141.59 211.86 61.68 o 1 1 1 6835.10 7145.22 531.79 o 3 1 1 3762.53 4445.92 144.77 o 5 1 1 28905.13 32814.50 593.01 o 7 1 1 14.58 24.40 32.45 o 9 1 1 2167.31 2183.80 58.02 o 11 1 1 11.15 -54.31 54.31 o 13 1 1 568.09 565.02 59.54 o -16 2 1 2472.94 2477.62 153.16 o -14 2 1 1135.23 1145.15 115.57 o -12 2 1 502.86 474.95 69.20 o -10 2 1 181.10 275.78 50.61 o -8 2 1 218.50 131.81 64.61 o -6 2 1 3766.68 3477.30 86.48 o -4 2 1 118.91 -6.88 47.81 o -2 2 1 2433.44 2202.33 142.16 o 0 2 1 2089.19 2029.58 113.29 o 2 2 1 364.37 558.27 68.39 o 4 2 1 1.58 -40.25 40.25 o 6 2 1 3472.84 3536.46 80.21 o 8 2 1 10729.64 10954.37 376.84 o 10 2 1 11832.23 11744.95 188.46 o 12 2 1 2997.51 3054.69 129.34 o 14 2 1 3200.76 2998.15 147.98 o -15 3 1 1090.50 1300.97 108.38 o -13 3 1 125.82 -4.76 100.23 o -11 3 1 4382.19 4299.30 123.08 o -9 3 1 767.87 708.09 60.37 o -7 3 1 1795.83 1531.60 67.15 o -5 3 1 272.90 332.68 38.68 o -3 3 1 4908.75 4442.44 121.97 o -1 3 1 1170.39 1470.38 92.20 o 1 3 1 6799.89 7221.54 531.56 o 3 3 1 5877.98 6572.92 104.99 o 5 3 1 5579.60 5860.82 119.72 o 7 3 1 56.67 7.51 74.24 o 9 3 1 2110.67 2192.61 87.50 o 11 3 1 66.79 31.55 77.01 o 13 3 1 1524.54 1498.59 115.11 o -14 4 1 206.66 79.16 89.17 o -12 4 1 3919.85 3834.51 142.77 o -10 4 1 2537.48 2525.57 93.22 o -8 4 1 10759.26 10756.78 185.64 o -6 4 1 11015.51 10738.60 603.97 o -4 4 1 999.38 713.01 42.25 o -2 4 1 6228.09 6308.68 182.97 o 0 4 1 19356.48 19984.99 1165.42 o 2 4 1 2075.62 2214.49 164.46 o 4 4 1 1389.55 1402.42 51.83 o 6 4 1 1813.84 1929.45 67.92 o 8 4 1 43.71 95.58 102.30 o 10 4 1 3285.29 3498.48 115.57 o 12 4 1 933.37 781.60 97.36 o 14 4 1 909.87 980.44 106.28 o -15 5 1 4389.08 4477.22 184.30 o -13 5 1 2108.10 2153.53 121.92 o -11 5 1 8681.56 8971.38 177.29 o -9 5 1 108.20 221.36 57.09 o -7 5 1 720.13 679.34 54.45 o -5 5 1 2.70 48.38 46.82 o -3 5 1 12.60 17.26 49.49 o -1 5 1 9000.80 9082.24 106.27 o 1 5 1 202.55 218.52 32.90 o 3 5 1 26769.26 28226.79 2312.17 o 5 5 1 10736.18 11314.66 439.61 o 7 5 1 11685.54 12011.51 166.99 o 9 5 1 632.36 577.30 91.92 o 11 5 1 1998.31 1991.50 110.20 o 13 5 1 26.47 36.06 114.08 o -14 6 1 378.17 230.18 86.56 o -12 6 1 251.36 476.89 72.67 o -10 6 1 451.93 485.27 60.52 o -8 6 1 9.55 -63.29 63.29 o -6 6 1 229.69 271.21 43.05 o -4 6 1 1871.40 1909.94 60.56 o -2 6 1 395.20 489.50 81.51 o 0 6 1 1411.39 1370.30 52.74 o 2 6 1 27.83 96.91 52.52 o 4 6 1 626.71 797.32 186.93 o 6 6 1 255.94 235.90 45.79 o 8 6 1 3427.53 3612.66 217.48 o 10 6 1 1512.86 1337.02 97.55 o 12 6 1 505.01 490.79 90.01 o -15 7 1 1957.99 1921.39 143.97 o -13 7 1 24.89 30.23 99.81 o -11 7 1 1060.08 1186.50 89.49 o -9 7 1 3627.59 3484.09 109.51 o -7 7 1 262.30 224.96 45.23 o -5 7 1 5866.90 5992.64 114.98 o -3 7 1 146.97 283.02 50.45 o -1 7 1 21052.45 20775.32 380.35 o 1 7 1 600.30 684.06 44.20 o 3 7 1 20867.23 21252.55 1800.61 o 5 7 1 4155.75 4180.43 247.01 o 7 7 1 20174.11 20788.88 879.80 o 9 7 1 309.69 394.83 70.25 o 11 7 1 3614.85 3764.27 223.04 o 13 7 1 90.00 229.09 98.68 o -14 8 1 2644.69 2739.45 146.96 o -12 8 1 1287.41 1228.83 101.71 o -10 8 1 6383.78 6038.13 330.49 o -8 8 1 14034.77 13620.79 482.39 o -6 8 1 14531.49 14373.40 224.78 o -4 8 1 10135.57 9931.65 147.42 o -2 8 1 10939.68 10076.30 402.35 o 0 8 1 26536.26 25352.33 426.30 o 2 8 1 13563.96 13206.75 701.51 o 4 8 1 32.61 40.80 50.82 o 6 8 1 1132.09 1128.05 70.69 o 8 8 1 1247.47 1286.48 211.37 o 10 8 1 1035.62 1121.95 182.26 o 12 8 1 2135.26 2194.21 208.70 o -13 9 1 2995.54 3329.56 222.57 o -11 9 1 523.98 549.87 76.71 o -9 9 1 2095.82 2138.01 96.62 o -7 9 1 207.50 228.55 50.83 o -5 9 1 6090.65 5683.83 124.13 o -3 9 1 3599.16 3384.91 96.12 o -1 9 1 127.71 11.89 65.89 o 1 9 1 3753.20 3570.93 127.28 o 3 9 1 716.79 694.26 58.89 o 5 9 1 11454.04 12195.15 682.92 o 7 9 1 1303.24 1263.99 79.04 o 9 9 1 2890.42 3046.69 209.45 o 11 9 1 346.12 260.58 86.72 o -12 10 1 1233.25 1071.44 104.02 o -10 10 1 876.07 1024.68 92.46 o -8 10 1 4122.12 3816.67 161.60 o -6 10 1 53.40 10.58 56.95 o -4 10 1 4695.11 4549.22 117.95 o -2 10 1 9.05 133.66 44.58 o 0 10 1 2492.36 2399.58 86.84 o 2 10 1 489.78 534.68 85.64 o 4 10 1 711.68 883.55 89.29 o 6 10 1 111.84 -70.83 86.55 o 8 10 1 41.15 73.12 84.78 o 10 10 1 156.03 91.70 89.65 o 12 10 1 17.43 77.61 147.86 o -11 11 1 29.35 19.32 72.02 o -9 11 1 1703.15 1773.36 107.15 o -7 11 1 2193.10 2132.37 107.88 o -5 11 1 1823.78 1686.54 83.02 o -3 11 1 9104.21 9120.39 767.70 o -1 11 1 92.54 167.02 66.63 o 1 11 1 14738.08 14131.13 514.08 o 3 11 1 3204.87 3134.45 104.32 o 5 11 1 23327.27 24087.79 879.08 o 7 11 1 4714.97 4496.01 219.61 o 9 11 1 10229.42 10644.27 266.88 o 11 11 1 241.71 206.87 191.11 o -12 12 1 1058.82 1041.48 108.40 o -10 12 1 2366.54 2396.30 125.70 o -8 12 1 5230.52 5373.73 161.80 o -6 12 1 11059.37 10320.54 286.24 o -4 12 1 2807.01 2675.68 278.87 o -2 12 1 9280.76 9270.71 779.35 o 0 12 1 9563.22 9470.22 167.28 o 2 12 1 5982.02 5995.94 137.96 o 4 12 1 879.14 781.29 82.48 o 6 12 1 1162.58 1079.92 98.49 o 8 12 1 118.15 149.72 106.47 o 10 12 1 78.09 278.19 100.70 o -11 13 1 215.42 85.70 101.63 o -9 13 1 1112.35 983.38 95.40 o -7 13 1 829.32 646.88 168.78 o -5 13 1 329.13 226.04 69.16 o -3 13 1 310.62 113.00 71.84 o -1 13 1 3584.65 3486.96 108.04 o 1 13 1 672.28 596.89 77.06 o 3 13 1 75.42 242.05 135.58 o 5 13 1 46.14 48.13 82.26 o 7 13 1 338.18 325.28 84.62 o 9 13 1 0.50 0.00 100.60 o -10 14 1 3768.25 3791.23 168.52 o -8 14 1 44.54 150.89 71.95 o -6 14 1 4876.41 5010.74 166.56 o -4 14 1 260.00 135.12 138.91 o -2 14 1 7499.14 7802.18 212.80 o 0 14 1 108.06 117.58 65.17 o 2 14 1 5120.69 5186.94 163.14 o 4 14 1 3.86 -8.53 77.84 o 6 14 1 274.77 381.80 73.28 o 8 14 1 2212.07 2226.96 134.02 o -7 15 1 1642.15 1798.03 111.15 o -5 15 1 777.57 808.64 94.81 o -3 15 1 281.13 206.58 78.58 o -1 15 1 4524.39 4401.77 151.94 o 1 15 1 288.66 183.00 86.09 o 3 15 1 6755.49 6725.83 190.27 o 5 15 1 2375.16 2310.29 122.77 o 7 15 1 5948.10 5917.77 591.49 o -6 16 1 786.60 742.11 120.33 o -4 16 1 1814.59 2140.45 158.35 o -2 16 1 280.09 215.36 96.80 o 0 16 1 3477.29 3854.87 294.10 o 2 16 1 5.88 6.05 101.45 o 4 16 1 1047.01 1193.45 98.51 o -3 17 1 727.21 755.76 82.33 o -1 17 1 75.62 169.26 61.28 o 1 17 1 44.96 123.91 101.91 o 3 17 1 500.45 526.84 85.72 o -16 0 2 6181.91 6633.64 308.18 o -14 0 2 134.76 61.20 121.96 o -12 0 2 25451.78 28055.75 435.06 o -10 0 2 1296.55 1218.66 101.81 o -8 0 2 97956.43 100750.33 889.53 o -6 0 2 7773.98 8388.38 157.36 o -4 0 2 45951.93 41223.59 365.72 o -2 0 2 584.70 674.35 70.33 o 0 0 2 43535.14 41795.51 319.50 o 2 0 2 992.06 817.12 52.27 o 4 0 2 37.29 40.54 40.85 o 6 0 2 13390.60 13923.68 225.73 o 8 0 2 14.84 130.98 55.64 o 10 0 2 24160.30 23261.38 420.98 o 12 0 2 11.90 -30.57 121.90 o -15 1 2 10.70 -25.11 106.52 o -13 1 2 90.46 9.29 97.46 o -11 1 2 301.45 297.21 59.54 o -9 1 2 1050.91 1011.49 128.15 o -7 1 2 3680.55 3396.88 279.63 o -5 1 2 65.98 48.40 36.11 o -3 1 2 36294.29 28486.31 5503.93 o -1 1 2 31354.50 36587.43 436.66 o 1 1 2 30170.71 32608.71 1972.13 o 3 1 2 4524.21 5134.85 320.99 o 5 1 2 27108.76 29155.98 1580.07 o 7 1 2 2203.68 2253.63 76.65 o 9 1 2 4045.60 4002.36 202.66 o 11 1 2 90.77 131.69 66.47 o 13 1 2 631.38 741.00 127.10 o -16 2 2 156.17 365.55 116.55 o -14 2 2 236.69 368.33 116.35 o -12 2 2 4973.38 5309.33 202.49 o -10 2 2 500.83 560.08 85.76 o -8 2 2 12572.85 12613.29 232.91 o -6 2 2 7776.76 7950.65 158.72 o -4 2 2 7849.70 7208.66 138.47 o -2 2 2 11624.49 12258.69 173.78 o 0 2 2 9408.23 9130.29 117.44 o 2 2 2 2513.61 2337.04 75.18 o 4 2 2 15885.29 16956.64 216.32 o 6 2 2 3738.60 3426.31 125.99 o 8 2 2 2975.91 2995.21 128.02 o 10 2 2 8362.33 7827.42 261.08 o 12 2 2 442.48 188.76 118.72 o -15 3 2 2978.61 2724.58 211.56 o -13 3 2 752.55 448.62 134.24 o -11 3 2 2725.29 2697.68 154.79 o -9 3 2 4724.35 4817.27 162.98 o -7 3 2 1923.32 1932.20 100.33 o -5 3 2 19598.65 18467.17 234.63 o -3 3 2 545.25 407.01 65.14 o -1 3 2 57126.92 60073.48 506.49 o 1 3 2 7864.59 9592.14 136.30 o 3 3 2 45813.52 48490.40 430.64 o 5 3 2 3271.14 3441.85 119.71 o 7 3 2 30875.28 31165.22 380.09 o 9 3 2 598.39 678.87 96.40 o 11 3 2 5195.78 4952.79 235.06 o 13 3 2 586.65 381.38 139.29 o -16 4 2 191.03 102.30 134.71 o -14 4 2 15797.07 17752.67 430.76 o -12 4 2 38.30 249.07 80.76 o -10 4 2 25539.06 27017.97 390.92 o -8 4 2 641.30 668.17 75.75 o -6 4 2 48406.41 50324.26 515.97 o -4 4 2 8669.65 10201.64 180.11 o -2 4 2 3962.59 3452.07 112.09 o 0 4 2 845.89 1119.86 63.84 o 2 4 2 4535.56 4801.63 113.46 o 4 4 2 3494.17 3749.52 118.27 o 6 4 2 1073.74 1170.82 95.96 o 8 4 2 9104.64 9057.08 234.11 o 10 4 2 407.81 355.50 101.57 o 12 4 2 12162.10 11288.39 370.42 o -15 5 2 3364.38 3403.69 217.74 o -13 5 2 12.55 -28.40 113.18 o -11 5 2 5776.13 5880.83 200.08 o -9 5 2 6206.87 6050.54 183.21 o -7 5 2 9054.63 9388.44 202.83 o -5 5 2 239.34 272.90 62.77 o -3 5 2 7237.15 7422.17 164.58 o -1 5 2 3691.28 3517.05 112.33 o 1 5 2 3399.46 3778.31 106.27 o 3 5 2 11.80 -74.60 74.60 o 5 5 2 4004.13 3833.40 139.47 o 7 5 2 2824.13 2613.42 136.30 o 9 5 2 1497.70 1299.45 138.21 o 11 5 2 1250.32 1408.42 140.72 o -14 6 2 61.53 95.05 108.26 o -12 6 2 236.74 233.46 101.11 o -10 6 2 5941.88 5563.02 190.45 o -8 6 2 1838.85 1833.48 115.14 o -6 6 2 17191.31 17782.70 273.34 o -4 6 2 848.93 892.38 78.32 o -2 6 2 14714.79 14983.73 232.98 o 0 6 2 1723.39 1676.59 85.31 o 2 6 2 1961.53 1758.17 85.56 o 4 6 2 4860.68 4832.88 145.58 o 6 6 2 267.07 421.88 72.04 o 8 6 2 11014.15 11393.59 276.42 o 10 6 2 917.72 857.39 130.06 o 12 6 2 2514.88 2532.73 211.10 o -15 7 2 16.80 74.57 108.58 o -13 7 2 3669.03 3599.58 203.61 o -11 7 2 152.74 12.22 120.95 o -9 7 2 1936.50 1852.10 122.57 o -7 7 2 5141.81 5409.31 170.51 o -5 7 2 833.55 870.96 86.26 o -3 7 2 41476.21 40450.03 402.67 o -1 7 2 29.26 28.10 56.65 o 1 7 2 46274.64 42727.46 433.00 o 3 7 2 470.06 480.67 69.09 o 5 7 2 32082.08 31093.50 388.78 o 7 7 2 1856.66 1891.09 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