#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:11 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180799 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013033.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_2013033_Fobs loop_ _publ_author_name 'Meszko, Joanna' 'Sikorski, Artur' 'Huta, Olexyj M.' 'Konitz, Antoni' 'B\/la\.zejowski, Jerzy' _publ_section_title ; 10-Methyl- and 9,10-dimethylacridinium methyl sulfate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o669 _journal_page_last o671 _journal_volume 58 _journal_year 2002 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.240 _cell_angle_gamma 90.000 _cell_length_a 9.2710 _cell_length_b 6.8220 _cell_length_c 11.5910 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8106 _cod_data_source_file gg1138IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' AK150502 in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 72.10 _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' '-x, -y, -z' 'x, -y-1/2, z' 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 0 105.98 142.16 0.54 o 2 0 0 2237.89 2657.38 9.39 o 3 0 0 496.64 550.87 1.82 o 4 0 0 385.18 492.15 2.02 o 5 0 0 0.40 0.76 0.28 o 6 0 0 14.74 14.90 0.53 o 7 0 0 91.72 95.82 1.37 o 8 0 0 154.26 152.33 1.82 o 9 0 0 5.61 8.58 0.38 o 10 0 0 5.48 5.87 0.23 o 11 0 0 15.89 17.30 0.48 o 1 1 0 599.67 476.98 3.18 o 2 1 0 60.37 57.02 0.54 o 3 1 0 127.79 145.94 0.98 o 4 1 0 1964.57 1938.51 11.17 o 5 1 0 134.36 185.22 1.47 o 6 1 0 95.53 99.06 1.26 o 7 1 0 146.18 146.71 1.69 o 8 1 0 200.30 178.22 1.99 o 9 1 0 3.60 5.67 0.20 o 10 1 0 17.71 17.01 0.59 o 11 1 0 4.65 5.41 0.23 o 1 2 0 1292.90 1328.94 7.23 o 2 2 0 630.68 684.01 2.18 o 3 2 0 721.46 757.51 2.60 o 4 2 0 0.86 1.83 0.09 o 5 2 0 177.00 181.01 1.58 o 6 2 0 97.12 94.11 1.30 o 7 2 0 91.17 94.35 1.41 o 8 2 0 85.95 87.38 1.43 o 9 2 0 0.00 0.17 0.32 o 10 2 0 0.61 0.34 0.27 o 11 2 0 15.33 15.14 0.43 o 1 3 0 5.28 4.92 0.21 o 2 3 0 349.31 358.40 1.88 o 3 3 0 373.51 410.39 2.18 o 4 3 0 477.22 506.40 2.67 o 5 3 0 28.84 35.65 0.83 o 6 3 0 149.48 156.15 1.79 o 7 3 0 157.46 162.42 1.92 o 8 3 0 166.51 164.67 1.95 o 9 3 0 2.97 2.72 0.11 o 10 3 0 11.88 8.51 0.36 o 0 4 0 5198.35 5307.89 24.66 o 1 4 0 232.87 287.82 1.95 o 2 4 0 241.06 241.01 1.83 o 3 4 0 329.18 333.17 2.29 o 4 4 0 3.33 2.30 0.11 o 5 4 0 60.98 65.18 1.20 o 6 4 0 10.26 11.27 0.48 o 7 4 0 9.82 12.69 0.50 o 8 4 0 16.97 18.27 0.67 o 9 4 0 1.48 1.60 0.09 o 10 4 0 0.44 0.38 0.15 o 1 5 0 44.08 44.33 0.95 o 2 5 0 1.81 2.10 0.11 o 3 5 0 0.39 0.43 0.39 o 4 5 0 239.93 251.60 2.37 o 5 5 0 5.84 6.25 0.23 o 6 5 0 26.03 29.31 0.88 o 7 5 0 17.01 17.84 0.67 o 8 5 0 34.46 33.13 0.75 o 9 5 0 0.09 0.28 0.17 o 0 6 0 1020.93 944.80 4.78 o 1 6 0 26.96 26.03 0.84 o 2 6 0 47.80 51.08 1.11 o 3 6 0 41.12 42.08 1.04 o 4 6 0 5.63 6.11 0.26 o 5 6 0 6.20 6.27 0.27 o 6 6 0 0.29 0.80 0.31 o 7 6 0 2.01 2.58 0.11 o 1 7 0 6.65 5.79 0.18 o 2 7 0 0.21 0.12 0.33 o 3 7 0 1.00 0.74 0.33 o 4 7 0 35.39 35.02 0.79 o 5 7 0 6.85 5.84 0.25 o 6 7 0 3.26 3.21 0.12 o 0 8 0 127.18 74.92 1.02 o 1 8 0 18.61 12.53 0.44 o 2 8 0 5.39 3.73 0.15 o 3 8 0 8.96 7.30 0.30 o -11 0 1 5.76 8.72 0.34 o -10 0 1 36.76 37.19 0.85 o -9 0 1 0.89 1.66 0.11 o -8 0 1 10.61 11.44 0.49 o -7 0 1 63.35 69.97 1.15 o -6 0 1 334.27 325.03 2.19 o -5 0 1 2105.03 2074.87 12.91 o -4 0 1 0.93 7.84 0.32 o -3 0 1 1587.39 1463.84 7.91 o -2 0 1 3.65 5.76 0.25 o -1 0 1 1812.73 1959.39 6.59 o 0 0 1 611.56 571.61 2.66 o 1 0 1 890.00 941.21 5.88 o 2 0 1 445.25 445.97 1.41 o 3 0 1 0.54 0.80 0.06 o 4 0 1 5.19 5.28 0.21 o 5 0 1 11.47 10.60 0.42 o 6 0 1 247.68 266.72 2.02 o 7 0 1 34.00 34.16 0.85 o 8 0 1 19.43 21.91 0.78 o 9 0 1 15.40 18.68 0.70 o 10 0 1 30.53 29.41 0.75 o 11 0 1 13.41 12.58 0.43 o -11 1 1 0.10 0.65 0.06 o -10 1 1 15.79 14.10 0.55 o -9 1 1 147.29 136.36 1.73 o -8 1 1 1.38 0.48 0.38 o -7 1 1 189.27 188.04 1.90 o -6 1 1 148.95 141.48 1.48 o -5 1 1 783.36 877.37 3.31 o -4 1 1 30.82 37.53 0.62 o -3 1 1 180.46 179.58 1.09 o -2 1 1 1092.98 874.40 5.37 o -1 1 1 4098.28 5230.79 14.15 o 0 1 1 186.91 187.26 0.76 o 1 1 1 4837.96 6467.21 111.03 o 2 1 1 3709.06 4331.94 14.41 o 3 1 1 596.58 658.09 2.18 o 4 1 1 47.47 52.85 0.73 o 5 1 1 11.86 14.09 0.47 o 6 1 1 37.09 36.78 0.82 o 7 1 1 13.37 13.37 0.64 o 8 1 1 13.33 14.78 0.58 o 9 1 1 0.12 0.23 0.33 o 10 1 1 3.33 3.16 0.11 o 11 1 1 1.61 1.02 0.06 o -11 2 1 4.62 5.73 0.22 o -10 2 1 37.57 34.98 0.78 o -9 2 1 8.40 7.70 0.33 o -8 2 1 42.45 45.73 1.05 o -7 2 1 103.82 101.74 1.47 o -6 2 1 238.11 217.82 1.93 o -5 2 1 892.44 1031.72 3.87 o -4 2 1 223.59 260.78 1.67 o -3 2 1 88.48 94.53 0.90 o -2 2 1 251.88 237.39 1.26 o -1 2 1 1358.58 1212.35 7.02 o 0 2 1 1104.29 983.19 6.06 o 1 2 1 20.51 13.78 0.41 o 2 2 1 126.26 165.03 1.07 o 3 2 1 203.54 213.83 1.38 o 4 2 1 9.08 12.35 0.44 o 5 2 1 66.43 54.54 0.92 o 6 2 1 358.26 369.57 2.58 o 7 2 1 96.06 91.43 1.39 o 8 2 1 36.96 42.19 1.00 o 9 2 1 18.13 18.89 0.68 o 10 2 1 20.83 17.31 0.55 o -10 3 1 17.24 15.58 0.51 o -9 3 1 59.98 51.14 1.00 o -8 3 1 7.59 6.61 0.27 o -7 3 1 103.33 100.81 1.52 o -6 3 1 151.97 150.62 1.75 o -5 3 1 744.88 791.98 3.73 o -4 3 1 28.26 21.08 0.60 o -3 3 1 130.43 113.55 1.15 o -2 3 1 115.49 76.89 0.89 o -1 3 1 241.37 239.38 1.45 o 0 3 1 62.60 84.99 0.87 o 1 3 1 771.11 767.46 22.23 o 2 3 1 1030.59 1092.34 3.48 o 3 3 1 450.67 402.58 2.20 o 4 3 1 285.24 273.75 1.98 o 5 3 1 25.64 23.87 0.70 o 6 3 1 1.96 1.07 0.11 o 7 3 1 2.58 3.13 0.12 o 8 3 1 0.01 0.28 0.34 o 9 3 1 2.96 3.12 0.12 o 10 3 1 0.19 0.39 0.20 o -10 4 1 15.09 11.33 0.39 o -9 4 1 2.48 1.72 0.09 o -8 4 1 19.49 19.17 0.68 o -7 4 1 43.92 43.30 1.03 o -6 4 1 103.93 99.28 1.51 o -5 4 1 357.64 373.08 2.78 o -4 4 1 24.58 31.80 0.80 o -3 4 1 71.01 79.84 1.14 o -2 4 1 14.98 11.09 0.43 o -1 4 1 344.26 367.44 2.21 o 0 4 1 304.19 328.77 2.07 o 1 4 1 11.41 16.89 0.39 o 2 4 1 0.56 1.07 0.09 o 3 4 1 2.05 3.64 0.15 o 4 4 1 20.40 17.96 0.67 o 5 4 1 61.97 59.00 1.16 o 6 4 1 123.54 124.40 1.70 o 7 4 1 29.08 28.78 0.88 o 8 4 1 6.26 6.59 0.28 o 9 4 1 5.62 5.06 0.21 o -9 5 1 24.57 21.51 0.52 o -8 5 1 9.86 11.77 0.44 o -7 5 1 9.00 10.09 0.41 o -6 5 1 4.12 5.05 0.21 o -5 5 1 101.85 115.83 1.64 o -4 5 1 0.13 -0.22 0.39 o -3 5 1 65.06 65.13 1.19 o -2 5 1 131.16 120.71 1.54 o -1 5 1 220.84 215.38 2.01 o 0 5 1 21.22 16.58 0.65 o 1 5 1 258.13 242.80 7.43 o 2 5 1 146.99 140.86 1.67 o 3 5 1 19.92 16.35 0.67 o 4 5 1 21.24 20.00 0.75 o 5 5 1 3.32 4.02 0.20 o 6 5 1 4.81 4.32 0.21 o 7 5 1 1.17 1.33 0.10 o 8 5 1 0.18 0.26 0.26 o 9 5 1 0.09 0.31 0.16 o -8 6 1 2.26 1.83 0.10 o -7 6 1 2.10 2.18 0.12 o -6 6 1 7.51 7.94 0.33 o -5 6 1 67.31 69.56 1.23 o -4 6 1 2.81 2.53 0.12 o -3 6 1 49.89 53.92 1.14 o -2 6 1 8.01 9.20 0.36 o -1 6 1 56.71 56.76 1.19 o 0 6 1 67.89 65.36 1.26 o 1 6 1 53.61 48.89 1.62 o 2 6 1 14.45 13.78 0.59 o 3 6 1 2.07 2.47 0.11 o 4 6 1 6.16 7.28 0.27 o 5 6 1 4.62 6.84 0.30 o 6 6 1 10.41 11.43 0.47 o 7 6 1 2.88 2.91 0.12 o -6 7 1 1.00 1.35 0.06 o -5 7 1 20.25 22.51 0.59 o -4 7 1 1.33 1.17 0.09 o -3 7 1 7.50 6.83 0.25 o -2 7 1 12.44 10.25 0.49 o -1 7 1 22.91 16.99 0.67 o 0 7 1 0.07 0.14 0.33 o 1 7 1 30.63 22.64 0.70 o 2 7 1 12.73 12.04 0.46 o 3 7 1 0.85 0.58 0.33 o 4 7 1 10.64 11.45 0.42 o 5 7 1 0.06 0.04 0.22 o 6 7 1 0.12 0.43 0.18 o -3 8 1 3.26 2.29 0.11 o -2 8 1 0.56 0.09 0.21 o -1 8 1 16.07 13.06 0.44 o 0 8 1 25.19 17.61 0.52 o 1 8 1 8.08 4.88 0.23 o 2 8 1 0.11 0.25 0.18 o 3 8 1 0.16 0.23 0.17 o -11 0 2 1.54 2.13 0.09 o -10 0 2 0.00 0.21 0.27 o -9 0 2 6.29 9.66 0.38 o -8 0 2 129.77 128.07 1.66 o -7 0 2 230.91 232.59 2.09 o -6 0 2 3.27 2.11 0.10 o -5 0 2 115.69 115.64 1.15 o -4 0 2 350.43 369.82 1.78 o -3 0 2 1490.59 1316.23 7.73 o -2 0 2 1978.82 1974.60 8.55 o -1 0 2 1544.74 1419.64 6.23 o 0 0 2 2186.08 2268.08 7.99 o 1 0 2 2457.75 2805.83 9.76 o 2 0 2 430.51 426.03 4.52 o 3 0 2 184.06 211.19 1.21 o 4 0 2 23.07 28.60 0.56 o 5 0 2 11.53 8.45 0.33 o 6 0 2 1.50 0.55 0.09 o 7 0 2 0.07 0.31 0.38 o 8 0 2 20.01 18.25 0.71 o 9 0 2 3.80 4.64 0.20 o 10 0 2 2.19 2.59 0.12 o 11 0 2 10.63 10.94 0.38 o -11 1 2 55.36 53.01 0.79 o -10 1 2 9.67 13.03 0.49 o -9 1 2 52.08 49.39 1.08 o -8 1 2 3.68 5.09 0.21 o -7 1 2 33.78 28.70 0.81 o -6 1 2 178.76 189.40 1.71 o -5 1 2 446.97 451.12 2.35 o -4 1 2 795.69 922.04 3.01 o -3 1 2 1531.78 1420.02 8.39 o -2 1 2 1215.02 1051.95 6.28 o -1 1 2 1160.43 988.00 5.48 o 0 1 2 156.96 133.97 0.74 o 1 1 2 2473.63 2371.99 9.67 o 2 1 2 44.67 43.86 0.62 o 3 1 2 120.08 132.16 1.01 o 4 1 2 11.64 15.94 0.47 o 5 1 2 1.95 2.08 0.09 o 6 1 2 46.88 42.65 0.88 o 7 1 2 44.18 47.56 1.01 o 8 1 2 165.45 177.36 1.98 o 9 1 2 62.78 73.89 1.25 o 10 1 2 11.26 9.86 0.38 o 11 1 2 0.42 0.23 0.17 o -11 2 2 2.63 3.02 0.11 o -10 2 2 0.66 1.30 0.09 o -9 2 2 3.82 3.30 0.12 o -8 2 2 124.70 122.47 1.67 o -7 2 2 298.00 302.82 2.51 o -6 2 2 96.71 97.50 1.32 o -5 2 2 240.72 241.84 1.83 o -4 2 2 249.24 241.41 1.64 o -3 2 2 254.98 225.20 1.42 o -2 2 2 76.32 80.71 0.77 o -1 2 2 5.19 7.33 0.31 o 0 2 2 213.72 194.49 1.10 o 1 2 2 909.56 710.58 5.56 o 2 2 2 802.94 781.91 19.71 o 3 2 2 106.80 91.34 0.94 o 4 2 2 157.95 159.06 1.37 o 5 2 2 111.55 105.67 1.26 o 6 2 2 0.40 0.42 0.10 o 7 2 2 4.11 3.73 0.12 o 8 2 2 37.68 36.86 0.98 o 9 2 2 11.88 12.16 0.52 o 10 2 2 4.01 3.86 0.12 o -10 3 2 7.15 8.56 0.34 o -9 3 2 59.11 58.63 1.08 o -8 3 2 16.06 17.14 0.70 o -7 3 2 51.36 46.15 1.04 o -6 3 2 84.05 79.73 1.28 o -5 3 2 62.08 58.17 1.03 o -4 3 2 15.53 14.93 0.53 o -3 3 2 26.15 25.52 0.60 o -2 3 2 50.27 51.75 0.76 o -1 3 2 103.75 93.27 0.95 o 0 3 2 80.89 80.98 0.89 o 1 3 2 14.11 11.37 0.41 o 2 3 2 84.11 87.56 0.71 o 3 3 2 38.46 46.08 0.79 o 4 3 2 26.13 21.60 0.63 o 5 3 2 55.41 53.29 1.00 o 6 3 2 119.79 112.61 1.56 o 7 3 2 60.06 61.47 1.21 o 8 3 2 87.62 88.40 1.38 o 9 3 2 25.21 25.95 0.72 o 10 3 2 4.14 3.01 0.12 o -10 4 2 0.96 1.55 0.06 o -9 4 2 0.05 0.07 0.26 o -8 4 2 26.27 24.67 0.76 o -7 4 2 67.49 73.96 1.33 o -6 4 2 30.15 34.46 0.93 o -5 4 2 75.94 77.61 1.30 o -4 4 2 156.83 154.95 1.69 o -3 4 2 125.87 114.56 1.36 o -2 4 2 80.30 87.33 1.14 o -1 4 2 35.70 29.83 0.68 o 0 4 2 103.09 92.41 1.14 o 1 4 2 201.00 188.43 1.63 o 2 4 2 217.07 182.35 5.49 o 3 4 2 35.37 31.09 0.77 o 4 4 2 34.80 48.70 0.99 o 5 4 2 16.25 16.79 0.69 o 6 4 2 0.35 0.87 0.39 o 7 4 2 6.45 6.73 0.28 o 8 4 2 13.74 13.53 0.52 o 9 4 2 3.58 2.89 0.11 o -9 5 2 15.35 13.76 0.43 o -8 5 2 0.55 0.59 0.26 o -7 5 2 12.52 10.86 0.47 o -6 5 2 31.60 32.47 0.90 o -5 5 2 44.75 48.98 1.09 o -4 5 2 40.00 38.70 0.98 o -3 5 2 46.49 45.52 1.03 o -2 5 2 22.48 22.22 0.73 o -1 5 2 18.50 17.96 0.68 o 0 5 2 17.57 17.84 0.65 o 1 5 2 81.15 75.65 1.24 o 2 5 2 13.37 12.87 0.35 o 3 5 2 8.68 9.08 0.33 o 4 5 2 17.02 18.70 0.71 o 5 5 2 5.24 5.90 0.27 o 6 5 2 9.23 10.58 0.48 o 7 5 2 6.13 7.20 0.33 o 8 5 2 15.34 15.04 0.49 o -7 6 2 6.33 5.86 0.27 o -6 6 2 0.53 0.90 0.09 o -5 6 2 0.72 0.97 0.10 o -4 6 2 26.68 32.77 0.90 o -3 6 2 27.18 29.09 0.90 o -2 6 2 47.31 51.15 1.16 o -1 6 2 43.07 42.25 1.01 o 0 6 2 42.69 36.77 0.95 o 1 6 2 28.87 26.46 0.83 o 2 6 2 13.03 11.33 0.39 o 3 6 2 0.12 0.50 0.34 o 4 6 2 0.55 0.69 0.10 o 5 6 2 2.73 2.82 0.11 o 6 6 2 1.98 1.67 0.09 o 7 6 2 0.01 0.06 0.21 o -6 7 2 1.45 1.24 0.06 o -5 7 2 1.69 2.24 0.14 o -4 7 2 1.86 1.49 0.09 o -3 7 2 4.91 4.24 0.23 o -2 7 2 3.13 3.25 0.12 o -1 7 2 0.21 -0.21 0.33 o 0 7 2 4.53 4.33 0.20 o 1 7 2 5.72 4.61 0.22 o 2 7 2 0.50 0.64 0.20 o 3 7 2 0.84 0.84 0.31 o 4 7 2 1.92 2.37 0.09 o 5 7 2 1.33 1.17 0.07 o -3 8 2 1.02 1.16 0.06 o -2 8 2 1.98 1.34 0.06 o -1 8 2 2.36 2.14 0.09 o 0 8 2 1.62 1.13 0.06 o 1 8 2 3.18 1.92 0.10 o 2 8 2 2.52 2.20 0.05 o -11 0 3 24.26 24.91 0.57 o -10 0 3 14.50 16.19 0.60 o -9 0 3 61.27 67.21 1.24 o -8 0 3 109.67 106.02 1.53 o -7 0 3 45.36 37.18 0.89 o -6 0 3 132.38 124.75 1.40 o -5 0 3 370.73 403.17 2.22 o -4 0 3 1000.53 827.37 7.12 o -3 0 3 923.97 701.23 5.76 o -2 0 3 193.36 211.41 1.10 o -1 0 3 93.33 100.70 0.71 o 0 0 3 9.35 9.10 0.30 o 1 0 3 1570.25 1395.50 7.34 o 2 0 3 549.69 582.05 1.98 o 3 0 3 185.24 169.96 2.06 o 4 0 3 35.25 31.50 0.62 o 5 0 3 26.24 29.32 0.67 o 6 0 3 8.11 7.36 0.31 o 7 0 3 60.20 63.09 1.19 o 8 0 3 102.88 108.70 1.57 o 9 0 3 55.53 62.35 1.13 o 10 0 3 2.15 2.72 0.10 o -11 1 3 0.30 0.52 0.22 o -10 1 3 0.02 0.31 0.29 o -9 1 3 10.31 11.72 0.46 o -8 1 3 11.13 10.73 0.39 o -7 1 3 81.10 80.03 1.28 o -6 1 3 225.17 237.25 1.96 o -5 1 3 567.63 594.88 2.80 o -4 1 3 373.00 364.38 1.92 o -3 1 3 13.44 12.04 0.38 o -2 1 3 715.37 535.37 4.65 o -1 1 3 264.73 252.27 1.18 o 0 1 3 1226.31 937.07 5.91 o 1 1 3 71.14 43.46 0.54 o 2 1 3 20.77 20.84 0.42 o 3 1 3 32.91 27.51 0.77 o 4 1 3 23.93 21.48 0.56 o 5 1 3 31.79 28.89 0.69 o 6 1 3 227.78 219.26 2.00 o 7 1 3 50.08 45.00 1.04 o 8 1 3 28.76 33.45 0.91 o 9 1 3 17.13 17.92 0.67 o 10 1 3 0.91 0.92 0.07 o -11 2 3 20.91 18.80 0.47 o -10 2 3 18.82 18.55 0.59 o -9 2 3 71.02 80.02 1.30 o -8 2 3 119.79 123.80 1.67 o -7 2 3 35.19 30.59 0.86 o -6 2 3 21.22 19.05 0.67 o -5 2 3 19.57 60.13 0.95 o -4 2 3 76.04 75.97 0.96 o -3 2 3 117.74 113.61 1.07 o -2 2 3 76.58 87.80 0.86 o -1 2 3 26.43 23.72 0.47 o 0 2 3 547.37 578.19 2.10 o 1 2 3 25.27 16.22 0.41 o 2 2 3 16.09 10.97 0.38 o 3 2 3 74.87 57.49 1.18 o 4 2 3 164.55 145.60 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