#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:52:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181111 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/91/2219165.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_2219165_Fobs loop_ _publ_author_name 'Thampidas, V. S' 'Radhakrishnan, T.' 'Pike, Robert D.' _publ_section_title ; Aqua{2,2-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(3-nitrobenzoato)manganese(III) ; _journal_coeditor_code SI2096 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m990 _journal_page_last m991 _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 95.188 _cell_angle_gamma 90.000 _cell_length_a 6.7297 _cell_length_b 10.5793 _cell_length_c 29.2280 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8375 _cod_data_source_file si2096Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21onn in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.25 _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 0 393.48 360.54 9.99 o 4 0 0 2203.58 1927.10 55.93 o 6 0 0 1563.47 1503.80 48.37 o 1 1 0 23056.96 23168.85 624.63 o 2 1 0 1739.12 1625.68 36.15 o 3 1 0 149.03 124.56 4.50 o 4 1 0 3883.34 4331.79 91.70 o 5 1 0 5262.22 5173.87 131.60 o 6 1 0 86.66 128.33 11.69 o 7 1 0 251.75 358.72 27.94 o 0 2 0 12392.75 12048.16 460.85 o 1 2 0 128.34 115.47 8.00 o 2 2 0 803.22 713.57 15.52 o 3 2 0 476.66 475.05 11.36 o 4 2 0 3527.16 3343.23 62.93 o 5 2 0 306.02 306.79 13.11 o 6 2 0 247.86 286.56 14.23 o 7 2 0 469.77 513.34 34.49 o 1 3 0 3870.20 3859.96 83.20 o 2 3 0 291.54 323.97 8.47 o 3 3 0 2431.75 2327.70 44.69 o 4 3 0 3.70 19.71 5.41 o 5 3 0 525.58 583.52 19.64 o 6 3 0 460.00 498.92 12.06 o 7 3 0 989.14 1073.10 40.87 o 0 4 0 299.97 326.11 11.89 o 1 4 0 182.33 202.32 6.48 o 2 4 0 263.62 209.96 5.72 o 3 4 0 155.03 130.50 5.70 o 4 4 0 43.04 81.98 5.11 o 5 4 0 10.36 17.64 6.91 o 6 4 0 20.87 32.17 4.52 o 7 4 0 78.90 110.38 8.25 o 1 5 0 2034.24 2245.10 41.67 o 2 5 0 1230.34 1294.73 26.99 o 3 5 0 1184.83 1164.22 30.55 o 4 5 0 870.84 873.26 21.08 o 6 5 0 1165.62 1240.81 29.35 o 7 5 0 148.39 134.32 11.22 o 0 6 0 181.40 188.39 10.68 o 1 6 0 3310.87 3514.50 68.41 o 2 6 0 1708.81 1754.81 39.53 o 3 6 0 367.16 350.74 10.80 o 4 6 0 210.43 263.20 16.14 o 5 6 0 409.25 422.42 9.92 o 6 6 0 79.42 99.82 7.96 o 7 6 0 71.02 71.22 4.61 o 1 7 0 1710.81 1704.87 38.19 o 2 7 0 67.91 68.35 6.18 o 3 7 0 271.06 256.04 9.50 o 4 7 0 1451.36 1489.10 38.76 o 5 7 0 236.93 267.32 8.57 o 6 7 0 150.72 158.45 9.53 o 0 8 0 361.23 353.97 16.02 o 1 8 0 67.55 78.43 10.95 o 2 8 0 112.55 108.37 7.86 o 3 8 0 14.60 18.32 4.58 o 4 8 0 455.04 506.92 28.59 o 5 8 0 280.80 263.88 11.99 o 6 8 0 199.82 233.15 14.85 o 1 9 0 617.17 655.86 16.16 o 2 9 0 446.94 416.23 11.33 o 3 9 0 109.39 107.28 6.16 o 4 9 0 1067.90 1056.49 22.88 o 5 9 0 485.37 515.91 24.58 o 0 10 0 7133.77 7443.39 252.16 o 1 10 0 502.93 521.11 17.22 o 2 10 0 84.08 100.64 6.51 o 3 10 0 2073.05 2050.85 51.57 o 4 10 0 50.46 70.92 6.22 o 1 11 0 3676.93 3725.71 128.36 o 2 11 0 172.66 182.46 17.42 o 3 11 0 72.44 77.65 11.72 o 0 12 0 982.88 1083.13 53.97 o 1 12 0 26.46 29.84 12.06 o 2 12 0 218.52 240.63 18.41 o -5 0 1 311.43 328.46 16.33 o -3 0 1 4276.56 4673.86 127.08 o -1 0 1 11078.77 10937.44 416.77 o 1 0 1 5225.17 5147.57 197.34 o 3 0 1 245.93 228.00 10.10 o 5 0 1 1682.29 1871.06 62.82 o 7 0 1 7.34 30.47 13.33 o -7 1 1 21.31 43.17 13.97 o -6 1 1 74.75 83.36 11.42 o -5 1 1 728.68 773.27 21.86 o -4 1 1 49.08 83.12 4.55 o -3 1 1 993.78 1038.95 23.26 o -2 1 1 166.05 162.35 4.74 o -1 1 1 669.42 704.63 19.68 o 0 1 1 77.95 56.04 2.64 o 1 1 1 3653.43 3748.75 114.37 o 2 1 1 952.58 920.22 19.71 o 3 1 1 73.91 52.49 3.19 o 4 1 1 408.72 406.59 10.07 o 5 1 1 68.60 77.43 6.32 o 6 1 1 1285.12 1272.66 33.49 o 7 1 1 64.08 123.80 16.51 o -7 2 1 845.58 831.32 42.29 o -6 2 1 2352.27 2382.18 61.11 o -5 2 1 2824.85 2874.44 77.93 o -4 2 1 2097.45 1939.44 41.14 o -3 2 1 49.77 65.03 3.39 o -2 2 1 262.99 230.79 6.00 o -1 2 1 6484.39 6518.54 140.56 o 0 2 1 4791.12 4216.53 112.91 o 1 2 1 1418.08 1424.07 34.40 o 2 2 1 61.04 40.08 2.60 o 3 2 1 1109.23 1113.09 21.47 o 4 2 1 4077.69 4113.58 80.19 o 6 2 1 334.35 378.86 14.62 o 7 2 1 23.22 35.25 13.02 o -7 3 1 797.22 870.80 39.84 o -6 3 1 294.09 323.80 9.26 o -5 3 1 6728.56 6823.50 145.46 o -4 3 1 2002.08 2058.45 54.88 o -3 3 1 383.39 323.63 9.13 o -2 3 1 155.43 163.35 5.28 o -1 3 1 3942.81 3927.81 80.51 o 0 3 1 12981.07 12616.13 229.88 o 1 3 1 996.69 1354.78 34.28 o 2 3 1 2.89 14.38 4.77 o 3 3 1 4170.40 4160.28 84.28 o 4 3 1 956.72 1043.39 26.99 o 5 3 1 3249.18 3380.01 111.52 o 6 3 1 325.01 327.83 9.44 o 7 3 1 754.59 830.18 25.74 o -7 4 1 80.13 107.63 5.67 o -6 4 1 1149.00 1244.99 26.48 o -5 4 1 1585.28 1646.47 39.48 o -4 4 1 5979.39 6107.75 110.56 o -3 4 1 3041.68 3045.00 67.41 o -2 4 1 1479.95 1392.33 26.83 o -1 4 1 4063.16 4089.19 88.46 o 0 4 1 7909.94 7777.76 148.07 o 1 4 1 293.53 401.84 14.49 o 2 4 1 311.19 299.00 7.29 o 3 4 1 1539.17 1533.95 32.47 o 4 4 1 5299.33 5006.02 91.28 o 5 4 1 33.55 44.22 7.51 o 6 4 1 133.91 151.24 7.41 o 7 4 1 2.53 18.37 4.89 o -7 5 1 73.91 97.61 10.09 o -6 5 1 351.42 370.95 10.93 o -5 5 1 3803.73 3893.91 65.45 o -4 5 1 17.91 23.91 5.17 o -3 5 1 5565.96 5246.24 115.29 o -2 5 1 14.47 12.59 2.95 o -1 5 1 3236.66 3085.17 62.95 o 0 5 1 47.55 45.20 2.76 o 1 5 1 681.83 576.31 12.18 o 2 5 1 172.02 156.48 5.64 o 3 5 1 6134.78 5864.66 160.84 o 4 5 1 415.82 422.33 12.66 o 5 5 1 2179.76 2210.95 37.43 o 6 5 1 15.21 35.49 4.56 o 7 5 1 73.05 78.07 9.88 o -7 6 1 0.02 0.51 2.89 o -6 6 1 164.61 200.52 9.27 o -5 6 1 47.07 67.17 4.82 o -4 6 1 5394.57 5395.70 125.01 o -3 6 1 403.03 432.77 11.63 o -2 6 1 499.30 422.25 11.26 o -1 6 1 895.87 888.82 18.03 o 0 6 1 7133.71 6915.22 129.53 o 1 6 1 4193.77 4192.75 88.04 o 2 6 1 1670.01 1506.38 35.57 o 3 6 1 46.78 42.98 4.88 o 4 6 1 6380.84 6334.85 147.63 o 5 6 1 1.91 10.71 3.71 o 6 6 1 63.40 83.39 5.76 o 7 6 1 24.94 19.54 12.06 o -6 7 1 22.05 26.46 4.64 o -5 7 1 1281.30 1358.66 27.42 o -4 7 1 597.25 629.25 15.52 o -3 7 1 2017.12 1999.76 43.18 o -2 7 1 3163.73 3038.18 56.12 o -1 7 1 1894.10 1840.14 34.97 o 0 7 1 1055.23 1096.64 31.03 o 1 7 1 185.23 190.73 8.69 o 2 7 1 1891.54 1849.99 40.85 o 3 7 1 2366.19 2309.74 49.24 o 4 7 1 1711.30 1690.27 43.27 o 5 7 1 3223.82 3255.41 62.02 o 6 7 1 17.18 25.57 7.63 o -6 8 1 797.35 771.76 26.07 o -5 8 1 18.24 45.99 7.74 o -4 8 1 1162.69 1159.53 22.62 o -3 8 1 112.02 126.75 6.12 o -2 8 1 80.98 90.46 6.79 o -1 8 1 241.79 263.54 11.29 o 0 8 1 951.41 940.26 24.50 o 1 8 1 9.79 19.38 5.76 o 2 8 1 638.55 622.46 19.20 o 3 8 1 26.65 34.21 4.82 o 4 8 1 4964.05 5072.49 120.84 o 5 8 1 932.03 937.65 25.79 o 6 8 1 239.16 224.91 11.15 o -5 9 1 462.86 469.84 22.96 o -4 9 1 162.42 182.32 7.73 o -3 9 1 642.60 647.68 14.68 o -2 9 1 700.65 661.55 15.58 o -1 9 1 780.39 804.90 17.38 o 0 9 1 4.21 20.30 6.99 o 1 9 1 82.47 104.44 5.76 o 2 9 1 151.67 161.65 7.55 o 3 9 1 1231.97 1222.75 25.72 o 4 9 1 23.20 24.98 11.66 o 5 9 1 305.75 297.76 43.17 o -4 10 1 15.12 11.79 6.51 o -3 10 1 233.23 265.49 9.54 o -2 10 1 122.12 116.16 7.01 o -1 10 1 22.70 31.41 4.01 o 0 10 1 227.95 254.19 9.59 o 1 10 1 353.32 359.12 14.82 o 2 10 1 254.16 246.36 10.71 o 3 10 1 218.81 215.01 17.32 o 4 10 1 35.52 49.19 6.67 o -3 11 1 7.22 5.34 5.03 o -2 11 1 112.39 113.97 9.80 o -1 11 1 40.94 99.87 11.44 o 0 11 1 80.97 112.49 14.30 o 1 11 1 95.96 198.19 39.05 o 2 11 1 173.91 163.53 7.82 o 3 11 1 131.05 140.31 10.16 o -2 12 1 18.89 20.32 10.79 o -1 12 1 36.18 41.90 12.06 o 0 12 1 0.06 26.35 8.08 o 1 12 1 8.61 20.32 11.43 o 2 12 1 487.53 415.86 24.76 o -6 0 2 817.24 792.50 106.03 o -4 0 2 175.90 258.01 11.40 o -2 0 2 111.34 116.83 5.29 o 0 0 2 26977.98 20004.07 763.07 o 2 0 2 5505.73 5098.29 174.84 o 4 0 2 374.81 326.69 15.44 o 6 0 2 72.77 92.20 8.68 o -7 1 2 785.53 942.82 56.51 o -6 1 2 26.22 50.29 7.85 o -5 1 2 2564.27 2554.00 58.67 o -4 1 2 0.92 9.22 3.07 o -3 1 2 1221.92 1089.11 24.28 o -2 1 2 276.18 297.13 6.78 o -1 1 2 27491.03 26829.11 787.98 o 0 1 2 91.19 104.61 4.61 o 1 1 2 10737.25 10925.12 293.31 o 2 1 2 736.81 769.27 15.32 o 3 1 2 1771.01 1551.78 28.48 o 4 1 2 771.58 682.29 15.93 o 5 1 2 215.43 273.45 12.92 o 6 1 2 293.11 329.27 15.40 o 7 1 2 1429.01 1623.02 65.55 o -7 2 2 392.73 406.32 30.08 o -6 2 2 1404.40 1401.47 37.58 o -5 2 2 818.61 823.35 21.21 o -4 2 2 6083.61 6386.77 133.94 o -3 2 2 738.05 762.69 16.97 o -2 2 2 934.03 868.25 21.06 o -1 2 2 17110.19 17251.57 343.39 o 0 2 2 12469.41 12145.58 555.52 o 1 2 2 4395.44 4456.19 95.49 o 2 2 2 434.90 382.86 8.31 o 3 2 2 716.60 772.44 16.54 o 4 2 2 4394.41 4050.25 78.64 o 5 2 2 1431.57 1501.76 57.83 o 6 2 2 132.98 164.41 9.04 o 7 2 2 2.16 20.95 13.97 o -7 3 2 886.29 1017.08 35.05 o -6 3 2 349.48 343.42 9.18 o -5 3 2 43.36 65.75 6.88 o -4 3 2 19.28 30.90 4.96 o -3 3 2 99.13 82.84 4.40 o -2 3 2 883.08 933.38 21.15 o -1 3 2 39876.75 40094.25 756.22 o 0 3 2 60639.15 58090.42 1218.20 o 1 3 2 19858.14 20424.68 390.86 o 2 3 2 187.64 196.99 6.00 o 3 3 2 468.66 419.97 10.66 o 4 3 2 133.93 141.81 8.43 o 5 3 2 1790.26 1953.70 57.81 o 6 3 2 854.62 937.78 19.63 o 7 3 2 950.75 1073.37 33.42 o -7 4 2 476.99 497.70 17.41 o -6 4 2 67.99 88.18 5.43 o -5 4 2 903.17 896.66 23.96 o -4 4 2 774.57 833.68 18.46 o -3 4 2 801.41 826.69 19.47 o -2 4 2 2849.39 2701.66 52.07 o -1 4 2 14331.86 14334.74 353.43 o 0 4 2 9546.59 9223.55 182.69 o 1 4 2 8.05 13.65 2.08 o 2 4 2 841.02 787.40 15.91 o 3 4 2 369.47 410.45 10.85 o 4 4 2 6601.06 6781.61 115.95 o 5 4 2 326.93 319.50 14.22 o 6 4 2 48.89 59.87 6.63 o 7 4 2 20.08 29.14 7.05 o -7 5 2 188.76 214.87 14.59 o -6 5 2 24.86 40.80 4.82 o -5 5 2 38.72 59.64 4.30 o -4 5 2 102.74 146.01 7.06 o -3 5 2 683.14 665.87 17.18 o -2 5 2 107.69 127.80 7.25 o -1 5 2 1058.75 1085.39 21.74 o 0 5 2 2154.02 2169.79 39.73 o 1 5 2 870.99 907.15 18.65 o 2 5 2 10.29 23.96 3.33 o 3 5 2 840.28 842.97 21.96 o 4 5 2 281.26 296.39 11.22 o 5 5 2 142.61 147.63 5.90 o 6 5 2 7.46 20.78 4.30 o 7 5 2 835.52 897.97 38.82 o -7 6 2 231.75 216.29 8.01 o -6 6 2 33.07 46.37 7.03 o -5 6 2 24.65 37.97 4.45 o -4 6 2 87.14 137.58 11.99 o -3 6 2 56.82 58.08 4.86 o -2 6 2 459.15 473.90 12.26 o -1 6 2 1542.80 1545.11 29.41 o 0 6 2 1259.83 1227.49 24.64 o 1 6 2 111.96 120.90 5.67 o 2 6 2 380.59 412.82 13.58 o 3 6 2 109.64 122.90 5.49 o 4 6 2 568.16 616.89 21.01 o 5 6 2 24.79 37.82 4.13 o 6 6 2 930.39 1038.05 23.03 o -6 7 2 23.96 30.30 4.07 o -5 7 2 13.78 28.76 4.34 o -4 7 2 108.11 134.57 6.68 o -3 7 2 13.76 14.67 5.17 o -2 7 2 206.01 230.99 8.08 o -1 7 2 528.97 532.11 11.68 o 0 7 2 70.51 74.53 5.31 o 1 7 2 1831.76 1861.03 49.65 o 2 7 2 14.56 29.48 5.50 o 3 7 2 513.36 467.41 15.19 o 4 7 2 1713.63 1689.36 39.66 o 5 7 2 390.31 409.21 13.85 o 6 7 2 9.63 21.43 7.63 o -6 8 2 213.01 246.16 17.91 o -5 8 2 10.70 32.44 7.58 o -4 8 2 62.39 91.91 5.71 o -3 8 2 325.27 341.69 9.30 o -2 8 2 3180.15 3216.61 59.70 o -1 8 2 189.56 220.29 11.37 o 0 8 2 1888.60 1862.39 44.73 o 1 8 2 36.61 39.44 8.78 o 2 8 2 412.12 413.10 16.99 o 3 8 2 21.06 36.38 5.26 o 4 8 2 457.29 509.83 19.37 o 5 8 2 426.79 441.05 13.99 o 6 8 2 181.99 172.78 9.72 o -5 9 2 1005.38 1032.77 29.30 o -4 9 2 375.57 388.36 11.16 o -3 9 2 107.96 129.00 6.26 o -2 9 2 112.95 128.88 6.12 o -1 9 2 1092.47 1171.56 23.98 o 0 9 2 225.88 256.85 7.65 o 1 9 2 649.46 728.06 19.30 o 2 9 2 37.95 43.37 5.60 o 3 9 2 1989.73 1945.16 39.04 o 4 9 2 2.95 16.72 5.81 o 5 9 2 250.69 235.20 15.89 o -4 10 2 47.65 63.96 5.54 o -3 10 2 1299.36 1311.50 31.76 o -2 10 2 1141.14 1191.35 26.82 o -1 10 2 1.18 15.57 5.06 o 0 10 2 2145.24 2221.60 40.22 o 1 10 2 117.07 121.78 6.23 o 2 10 2 1658.01 1625.42 43.37 o 3 10 2 85.10 88.55 6.23 o 4 10 2 2341.84 2198.64 114.92 o -3 11 2 56.11 65.52 5.40 o -2 11 2 31.42 43.68 10.51 o -1 11 2 3848.89 4065.46 98.54 o 0 11 2 337.53 357.85 15.18 o 1 11 2 2962.14 3047.89 79.37 o 2 11 2 265.51 242.36 9.85 o 3 11 2 938.08 918.27 38.09 o -2 12 2 83.26 114.92 13.33 o -1 12 2 60.52 86.35 13.33 o 0 12 2 1497.59 1536.14 52.53 o 1 12 2 117.95 146.03 15.24 o 2 12 2 488.36 462.84 26.67 o -5 0 3 3283.18 3116.87 79.89 o -3 0 3 1555.70 1648.93 62.63 o -1 0 3 5201.69 4963.38 190.28 o 1 0 3 13984.20 13828.84 529.33 o 3 0 3 2701.12 3044.23 77.45 o 5 0 3 1286.48 1421.31 49.52 o 7 0 3 42.07 72.38 15.24 o -6 1 3 2917.21 2924.46 79.15 o -5 1 3 639.18 580.09 14.72 o -4 1 3 921.19 911.26 19.91 o -3 1 3 360.03 354.10 8.99 o -2 1 3 219.29 232.78 5.56 o -1 1 3 3486.35 3648.28 107.62 o 0 1 3 7160.75 7072.56 235.69 o 1 1 3 2262.30 2203.05 65.20 o 2 1 3 8331.49 8651.25 165.63 o 3 1 3 5.88 13.33 2.48 o 4 1 3 953.13 968.51 21.57 o 5 1 3 10.03 23.82 5.50 o 6 1 3 16.99 33.75 6.39 o 7 1 3 44.49 84.48 11.22 o -7 2 3 73.68 77.76 7.98 o -6 2 3 676.37 726.32 22.38 o -5 2 3 2642.78 2763.86 64.13 o -4 2 3 3017.71 2866.34 72.36 o -3 2 3 3136.41 3220.29 65.90 o -2 2 3 1804.16 1592.36 34.92 o -1 2 3 1062.66 993.01 23.07 o 0 2 3 511.07 438.77 14.25 o 1 2 3 502.50 617.15 13.38 o 2 2 3 644.64 631.73 13.00 o 3 2 3 27.53 33.48 3.07 o 4 2 3 49.55 50.17 5.31 o 5 2 3 16.79 42.16 7.42 o 6 2 3 133.60 163.30 8.04 o 7 2 3 230.88 230.47 23.49 o -7 3 3 416.38 508.45 13.54 o -6 3 3 134.64 164.40 6.58 o -5 3 3 4095.76 4299.97 92.58 o -4 3 3 1165.13 1148.93 31.21 o -3 3 3 182.24 123.26 6.36 o -2 3 3 486.51 590.29 15.11 o -1 3 3 100.59 108.60 6.50 o 0 3 3 32200.15 32180.54 756.88 o 1 3 3 7884.05 8544.40 158.18 o 2 3 3 4693.44 4571.88 97.44 o 3 3 3 1294.12 1229.53 26.55 o 4 3 3 1342.09 1404.80 33.51 o 5 3 3 534.58 538.62 15.73 o 6 3 3 12.91 30.81 4.59 o 7 3 3 1002.47 1072.29 31.31 o -7 4 3 39.53 59.28 4.91 o -6 4 3 715.43 720.04 18.93 o -5 4 3 179.66 226.09 13.77 o -4 4 3 2769.27 2703.84 47.87 o -3 4 3 3.64 9.84 4.03 o -2 4 3 1624.69 1495.46 32.61 o -1 4 3 86.03 135.69 4.84 o 0 4 3 4856.91 4869.74 97.11 o 1 4 3 1508.77 1555.15 29.84 o 2 4 3 494.17 466.77 9.98 o 3 4 3 3030.67 3129.96 64.30 o 4 4 3 7027.68 6916.33 130.13 o 5 4 3 980.09 980.31 21.54 o 6 4 3 57.69 78.15 5.58 o 7 4 3 82.23 92.73 8.52 o -7 5 3 381.38 427.99 13.87 o 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