#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014787.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_2014787_Fobs loop_ _publ_author_name 'Cheruzel, Lionel E.' 'Mashuta, Mark S.' 'Buchanan, Robert M.' _publ_section_title ; 5,10-dihydroxy-5H,10H-diimidazo[1,2-a:1',2'-d]pyrazine ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o361 _journal_page_last o362 _journal_volume 61 _journal_year 2005 _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 100.615 _cell_angle_gamma 90.000 _cell_length_a 6.6274 _cell_length_b 3.9625 _cell_length_c 15.2600 _exptl_crystal_F_000 200.00 _reflns_d_resolution_high 0.7517 _[local]_cod_data_source_file dn1086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rmb202 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 56.85 _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 1013.11 963.08 9.86 o 2 0 0 1316.28 1302.63 13.41 o 3 0 0 1258.27 1265.84 13.19 o 4 0 0 331.18 341.54 5.47 o 5 0 0 20.34 22.42 1.23 o 6 0 0 99.74 100.95 3.05 o 7 0 0 0.31 0.54 3.52 o 8 0 0 44.00 54.28 6.38 o 1 1 0 2280.15 2359.03 15.92 o 2 1 0 218.62 214.38 1.94 o 3 1 0 1.87 2.57 0.48 o 4 1 0 624.37 636.88 5.04 o 5 1 0 17.75 19.87 1.28 o 6 1 0 0.64 2.63 1.30 o 7 1 0 13.55 24.53 3.63 o 8 1 0 20.23 29.56 4.39 o 0 2 0 120.75 123.81 4.24 o 1 2 0 38.60 37.79 0.82 o 2 2 0 100.94 108.08 1.25 o 3 2 0 297.62 316.66 2.64 o 4 2 0 15.74 19.18 0.82 o 5 2 0 14.16 20.20 1.34 o 6 2 0 1.35 0.67 1.97 o 7 2 0 5.09 4.45 4.30 o 1 3 0 73.82 73.88 1.53 o 2 3 0 22.39 23.71 1.13 o 3 3 0 9.24 11.75 1.08 o 4 3 0 16.39 17.79 1.62 o 5 3 0 6.45 5.18 1.87 o 6 3 0 17.70 19.75 2.72 o 0 4 0 387.90 352.49 14.97 o 1 4 0 3.90 4.01 1.36 o 2 4 0 52.67 48.55 2.00 o 3 4 0 24.85 26.03 1.83 o 4 4 0 7.07 10.01 2.36 o 5 4 0 0.19 -2.72 2.91 o 1 5 0 21.02 24.92 5.41 o 2 5 0 14.28 15.36 5.42 o -8 1 1 63.83 74.81 4.65 o -7 1 1 1.23 3.65 2.56 o -6 1 1 250.93 235.66 3.28 o -5 1 1 3.40 5.82 0.88 o -4 1 1 4.20 5.42 0.62 o -3 1 1 44.97 41.98 1.09 o -2 1 1 503.87 505.71 3.89 o -1 1 1 104.72 91.37 0.85 o 0 1 1 3232.07 3253.41 25.40 o 1 1 1 217.67 216.77 1.87 o 2 1 1 577.04 566.09 4.34 o 3 1 1 20.98 26.83 0.76 o 4 1 1 128.18 127.04 1.61 o 5 1 1 246.45 246.24 2.48 o 6 1 1 28.71 28.41 2.82 o 7 1 1 6.74 4.72 2.68 o 8 1 1 4.40 8.03 5.87 o -7 2 1 70.80 80.56 6.22 o -6 2 1 181.84 177.95 4.31 o -5 2 1 345.88 328.49 5.77 o -4 2 1 243.22 226.87 2.30 o -3 2 1 0.32 0.29 0.53 o -2 2 1 480.10 494.42 3.72 o -1 2 1 290.59 296.45 2.98 o 0 2 1 69.04 64.49 1.60 o 1 2 1 179.00 177.50 1.93 o 2 2 1 71.69 74.76 1.05 o 3 2 1 41.90 43.44 0.90 o 4 2 1 9.61 8.18 0.75 o 5 2 1 37.87 36.85 1.42 o 6 2 1 40.04 35.24 5.35 o 7 2 1 0.31 0.77 4.51 o -6 3 1 151.20 158.35 3.49 o -5 3 1 13.86 18.15 1.72 o -4 3 1 7.50 8.13 1.49 o -3 3 1 197.53 196.83 3.59 o -2 3 1 18.17 16.85 1.03 o -1 3 1 36.11 36.63 1.21 o 0 3 1 119.45 109.40 2.41 o 1 3 1 42.73 41.92 1.63 o 2 3 1 57.37 62.67 1.49 o 3 3 1 44.82 46.16 1.80 o 4 3 1 32.23 31.15 1.89 o 5 3 1 173.58 169.59 3.63 o 6 3 1 27.95 30.23 4.93 o -5 4 1 22.88 27.10 3.07 o -4 4 1 6.38 6.11 2.89 o -3 4 1 4.55 4.72 1.65 o -2 4 1 60.58 52.78 2.05 o -1 4 1 0.28 0.74 1.33 o 0 4 1 9.28 10.17 1.39 o 1 4 1 33.27 33.15 1.70 o 2 4 1 0.07 0.15 1.43 o 3 4 1 48.31 50.10 2.18 o 4 4 1 2.19 3.51 2.31 o 5 4 1 0.00 0.02 3.00 o -2 5 1 60.07 64.04 5.81 o -1 5 1 0.08 3.35 5.19 o 0 5 1 63.41 68.43 3.61 o 1 5 1 0.51 0.37 6.03 o 2 5 1 137.39 123.66 7.95 o -8 0 2 62.34 58.40 6.15 o -7 0 2 5.24 7.94 2.45 o -6 0 2 690.75 648.59 9.45 o -5 0 2 162.17 175.31 3.37 o -4 0 2 201.78 209.18 3.54 o -3 0 2 156.15 165.19 2.14 o -2 0 2 162.34 159.84 1.93 o -1 0 2 1097.56 1064.80 13.43 o 0 0 2 2021.41 1932.09 19.63 o 1 0 2 66.37 66.22 1.01 o 2 0 2 482.78 453.68 4.92 o 3 0 2 551.48 580.18 6.36 o 4 0 2 0.00 -0.54 0.78 o 5 0 2 212.18 200.86 3.86 o 6 0 2 0.15 0.78 2.64 o 7 0 2 11.97 20.39 4.20 o 8 0 2 4.84 10.60 6.75 o -8 1 2 0.19 1.16 3.74 o -7 1 2 73.80 70.09 2.48 o -6 1 2 27.42 30.36 1.49 o -5 1 2 188.39 167.58 2.11 o -4 1 2 1.28 2.05 0.59 o -3 1 2 144.71 145.03 1.45 o -2 1 2 253.13 268.20 2.22 o -1 1 2 951.54 945.32 6.95 o 0 1 2 3114.35 3151.79 22.62 o 1 1 2 185.07 174.31 1.51 o 2 1 2 45.91 47.52 0.78 o 3 1 2 296.00 324.28 2.75 o 4 1 2 10.39 13.67 0.73 o 5 1 2 20.24 18.72 1.17 o 6 1 2 14.69 17.81 1.82 o 7 1 2 5.76 7.14 2.80 o 8 1 2 7.86 7.59 6.42 o -7 2 2 6.17 6.80 2.58 o -6 2 2 4.35 5.67 1.73 o -5 2 2 16.43 15.77 1.29 o -4 2 2 100.91 109.62 1.95 o -3 2 2 95.76 102.60 1.26 o -2 2 2 38.64 41.46 1.25 o -1 2 2 152.92 144.72 2.43 o 0 2 2 73.57 72.41 1.52 o 1 2 2 124.36 134.65 1.69 o 2 2 2 251.53 265.66 2.38 o 3 2 2 26.33 30.48 1.21 o 4 2 2 106.41 103.85 2.08 o 5 2 2 13.39 16.82 1.46 o 6 2 2 1.46 2.70 2.41 o 7 2 2 2.83 0.32 4.36 o -7 3 2 56.85 55.01 8.14 o -6 3 2 37.85 35.45 4.53 o -5 3 2 85.51 84.39 2.44 o -4 3 2 52.14 50.96 2.03 o -3 3 2 61.89 63.24 1.77 o -2 3 2 8.21 8.69 1.54 o -1 3 2 0.84 0.65 0.78 o 0 3 2 2.27 2.63 0.78 o 1 3 2 48.01 51.65 1.34 o 2 3 2 0.10 0.55 0.88 o 3 3 2 125.62 129.24 2.18 o 4 3 2 0.82 0.11 1.27 o 5 3 2 64.93 69.38 4.47 o 6 3 2 0.98 -0.47 4.82 o -5 4 2 2.91 1.75 2.80 o -4 4 2 8.43 5.64 2.36 o -3 4 2 21.86 19.88 2.98 o -2 4 2 20.24 21.77 1.68 o -1 4 2 0.02 -1.06 1.30 o 0 4 2 44.05 44.91 1.83 o 1 4 2 1.79 2.51 1.40 o 2 4 2 25.55 25.44 1.75 o 3 4 2 45.84 52.63 3.40 o 4 4 2 0.57 -0.20 2.42 o 5 4 2 16.36 16.66 6.12 o -2 5 2 40.49 37.96 5.91 o -1 5 2 26.37 29.31 5.82 o 0 5 2 55.85 52.66 4.18 o 1 5 2 0.60 3.27 6.06 o -8 1 3 59.65 79.45 4.93 o -7 1 3 1.09 1.09 1.70 o -6 1 3 54.17 48.32 1.75 o -5 1 3 0.70 0.26 0.91 o -4 1 3 0.00 1.09 0.63 o -3 1 3 0.37 1.47 0.45 o -2 1 3 11.58 15.09 0.65 o -1 1 3 228.70 241.67 2.22 o 0 1 3 768.10 749.02 5.22 o 1 1 3 456.90 445.23 3.44 o 2 1 3 90.77 84.03 1.00 o 3 1 3 269.95 288.32 2.35 o 4 1 3 134.85 134.54 1.90 o 5 1 3 115.81 113.61 2.88 o 6 1 3 70.81 66.99 3.96 o 7 1 3 19.85 18.44 3.12 o 8 1 3 6.71 11.00 8.09 o -7 2 3 27.07 29.47 2.62 o -6 2 3 183.30 172.54 5.09 o -5 2 3 100.88 95.57 2.57 o -4 2 3 75.90 73.01 1.60 o -3 2 3 8.50 9.01 0.66 o -2 2 3 1.20 0.98 0.48 o -1 2 3 80.57 79.19 1.33 o 0 2 3 360.81 375.38 3.07 o 1 2 3 167.36 177.23 1.75 o 2 2 3 193.11 196.75 1.97 o 3 2 3 0.25 0.33 0.63 o 4 2 3 31.35 33.18 1.11 o 5 2 3 653.98 635.82 6.76 o 6 2 3 40.19 40.54 3.14 o 7 2 3 59.28 59.43 5.85 o -7 3 3 2.02 3.86 3.04 o -6 3 3 6.52 8.11 2.20 o -5 3 3 26.68 27.41 1.87 o -4 3 3 99.02 93.27 2.17 o -3 3 3 26.53 27.33 1.26 o -2 3 3 21.77 25.96 1.13 o -1 3 3 91.61 93.87 1.88 o 0 3 3 81.65 81.44 1.62 o 1 3 3 48.86 43.88 1.30 o 2 3 3 33.01 37.61 1.56 o 3 3 3 15.57 13.80 1.93 o 4 3 3 9.08 10.06 1.77 o 5 3 3 0.48 -1.61 3.58 o 6 3 3 93.03 96.76 6.89 o -5 4 3 104.37 108.18 4.06 o -4 4 3 3.55 1.78 2.21 o -3 4 3 211.41 212.37 3.99 o -2 4 3 3.41 4.85 1.52 o -1 4 3 19.46 20.56 1.88 o 0 4 3 26.57 28.92 1.64 o 1 4 3 19.87 19.05 1.63 o 2 4 3 61.20 64.48 2.28 o 3 4 3 139.18 136.90 3.59 o 4 4 3 61.18 59.31 3.19 o -1 5 3 26.26 29.67 5.27 o 0 5 3 0.02 2.46 6.26 o -8 0 4 33.16 43.68 3.93 o -7 0 4 10.72 7.71 2.40 o -6 0 4 96.29 93.15 3.23 o -5 0 4 2.53 1.13 1.06 o -4 0 4 266.16 271.48 5.07 o -3 0 4 343.45 358.49 5.18 o -2 0 4 7.64 6.60 0.74 o -1 0 4 1021.36 988.84 10.23 o 0 0 4 1662.21 1658.04 16.94 o 1 0 4 1192.62 1165.07 15.12 o 2 0 4 199.56 202.73 3.25 o 3 0 4 1998.20 2060.40 26.68 o 4 0 4 240.76 222.79 7.03 o 5 0 4 407.00 396.93 6.37 o 6 0 4 132.16 131.76 4.89 o 7 0 4 36.57 35.48 4.93 o -8 1 4 1.09 1.26 2.58 o -7 1 4 0.80 2.22 2.40 o -6 1 4 284.58 279.81 4.39 o -5 1 4 455.00 455.09 5.84 o -4 1 4 142.11 146.55 1.92 o -3 1 4 34.01 27.44 1.01 o -2 1 4 53.59 57.61 0.87 o -1 1 4 1797.55 1837.77 13.35 o 0 1 4 3.64 2.32 0.33 o 1 1 4 289.72 286.03 2.35 o 2 1 4 438.16 439.33 3.50 o 3 1 4 29.76 28.46 0.79 o 4 1 4 131.51 130.56 3.45 o 5 1 4 334.16 312.31 3.87 o 6 1 4 74.71 67.94 2.68 o 7 1 4 33.65 42.85 3.67 o -8 2 4 0.04 -0.78 7.16 o -7 2 4 14.59 11.72 2.50 o -6 2 4 4.02 2.06 1.70 o -5 2 4 32.70 31.66 1.41 o -4 2 4 1.31 1.65 0.88 o -3 2 4 0.38 0.79 0.62 o -2 2 4 46.78 52.21 1.32 o -1 2 4 131.09 128.87 1.45 o 0 2 4 144.90 143.46 1.53 o 1 2 4 3.29 4.43 0.63 o 2 2 4 13.13 16.89 0.71 o 3 2 4 29.47 30.29 0.98 o 4 2 4 0.03 -0.01 1.07 o 5 2 4 0.68 -0.48 1.48 o 6 2 4 8.67 13.45 4.16 o 7 2 4 5.46 6.35 5.36 o -7 3 4 25.35 27.82 3.45 o -6 3 4 5.85 3.27 2.16 o -5 3 4 107.06 102.89 2.90 o -4 3 4 0.13 0.44 1.23 o -3 3 4 289.59 281.14 3.59 o -2 3 4 42.26 41.20 1.37 o -1 3 4 115.30 118.62 3.94 o 0 3 4 14.73 15.52 1.00 o 1 3 4 13.28 12.11 0.98 o 2 3 4 15.03 16.97 1.13 o 3 3 4 66.21 69.30 1.83 o 4 3 4 4.27 4.16 2.07 o 5 3 4 74.97 76.46 4.42 o 6 3 4 6.31 2.66 4.92 o -5 4 4 1.67 2.11 2.93 o -4 4 4 3.73 6.69 2.41 o -3 4 4 17.09 19.15 2.21 o -2 4 4 0.14 -1.40 1.40 o -1 4 4 25.02 28.28 1.70 o 0 4 4 33.43 34.87 1.89 o 1 4 4 54.85 57.66 2.36 o 2 4 4 0.11 1.13 1.68 o 3 4 4 109.43 112.54 2.91 o 4 4 4 11.96 14.57 6.08 o -1 5 4 19.66 15.98 5.66 o 0 5 4 19.14 15.75 6.37 o -8 1 5 1.83 5.21 2.56 o -7 1 5 14.43 15.04 1.83 o -6 1 5 0.03 -1.16 1.17 o -5 1 5 127.83 121.89 4.48 o -4 1 5 34.32 37.85 1.63 o -3 1 5 356.85 382.00 3.49 o -2 1 5 378.32 395.90 3.56 o -1 1 5 6.36 10.15 0.46 o 0 1 5 1298.26 1309.50 9.01 o 1 1 5 17.02 12.23 0.50 o 2 1 5 25.60 35.73 0.81 o 3 1 5 516.68 524.90 4.72 o 4 1 5 10.17 9.94 1.02 o 5 1 5 7.83 10.23 1.28 o 6 1 5 13.41 15.65 1.80 o 7 1 5 30.74 35.69 4.90 o -8 2 5 10.85 10.05 4.68 o -7 2 5 0.12 -0.23 2.48 o -6 2 5 0.15 -0.59 1.74 o -5 2 5 144.94 139.90 3.06 o -4 2 5 409.47 396.79 4.33 o -3 2 5 295.29 302.68 3.19 o -2 2 5 66.56 69.49 1.55 o -1 2 5 2757.07 2887.61 19.67 o 0 2 5 435.29 455.98 3.71 o 1 2 5 75.53 65.59 1.05 o 2 2 5 129.79 129.92 1.53 o 3 2 5 0.88 1.51 0.75 o 4 2 5 5.45 7.12 1.21 o 5 2 5 85.82 81.41 2.39 o 6 2 5 0.22 -1.43 3.02 o 7 2 5 44.96 54.29 7.70 o -7 3 5 13.60 16.95 6.68 o -6 3 5 11.07 13.17 2.39 o -5 3 5 123.80 125.94 2.59 o -4 3 5 6.29 5.72 1.37 o -3 3 5 128.71 130.17 2.35 o -2 3 5 66.01 64.80 2.18 o -1 3 5 4.37 3.63 0.91 o 0 3 5 477.69 460.97 5.93 o 1 3 5 1.53 2.99 0.95 o 2 3 5 6.70 7.34 1.09 o 3 3 5 318.32 313.70 5.45 o 4 3 5 108.78 106.80 3.50 o 5 3 5 37.65 36.28 3.29 o 6 3 5 9.86 15.77 6.12 o -5 4 5 23.00 17.39 5.47 o -4 4 5 98.61 101.38 3.45 o -3 4 5 147.17 135.95 3.37 o -2 4 5 34.17 36.53 1.90 o -1 4 5 53.98 52.64 2.73 o 0 4 5 1.92 1.27 1.58 o 1 4 5 2.05 2.80 1.61 o 2 4 5 111.19 111.01 2.77 o 3 4 5 49.78 52.64 2.77 o 4 4 5 0.46 2.38 3.57 o -1 5 5 0.48 4.35 5.88 o -8 0 6 27.68 29.54 6.09 o -7 0 6 113.46 123.39 4.11 o -6 0 6 569.60 526.53 11.90 o -5 0 6 1.04 1.07 1.16 o -4 0 6 79.60 87.67 2.15 o -3 0 6 837.95 900.35 11.94 o -2 0 6 76.06 73.19 1.25 o -1 0 6 0.24 0.73 0.52 o 0 0 6 496.50 473.23 7.37 o 1 0 6 97.67 95.97 1.97 o 2 0 6 30.16 47.25 1.52 o 3 0 6 90.47 99.73 2.38 o 4 0 6 0.01 -0.86 1.25 o 5 0 6 92.73 76.56 6.95 o 6 0 6 45.79 41.38 7.20 o 7 0 6 33.24 41.01 5.95 o -8 1 6 3.26 6.27 2.61 o -7 1 6 108.03 102.89 2.75 o -6 1 6 0.05 -0.28 1.29 o -5 1 6 5.50 4.35 0.99 o -4 1 6 137.99 123.58 1.90 o -3 1 6 254.34 261.52 2.60 o -2 1 6 431.67 442.92 3.54 o -1 1 6 357.09 389.66 3.14 o 0 1 6 79.42 85.34 0.95 o 1 1 6 0.01 0.49 0.44 o 2 1 6 0.08 -0.20 0.50 o 3 1 6 23.30 27.39 1.12 o 4 1 6 112.05 110.63 2.07 o 5 1 6 108.07 104.96 2.29 o 6 1 6 4.03 3.35 1.90 o 7 1 6 2.05 2.83 3.22 o -7 2 6 9.51 11.15 2.56 o -6 2 6 69.54 82.60 2.76 o -5 2 6 8.10 9.01 1.45 o -4 2 6 0.01 0.07 0.93 o -3 2 6 30.19 31.83 2.15 o -2 2 6 62.21 62.82 1.02 o -1 2 6 63.55 63.20 0.98 o 0 2 6 24.07 24.94 0.79 o 1 2 6 1.16 1.07 0.60 o 2 2 6 99.25 104.62 1.71 o 3 2 6 0.40 0.37 0.94 o 4 2 6 0.17 0.42 1.27 o 5 2 6 89.80 103.03 2.60 o 6 2 6 10.64 13.39 3.22 o 7 2 6 2.02 3.72 6.69 o -7 3 6 0.43 -1.47 6.43 o -6 3 6 1.97 2.71 2.25 o -5 3 6 58.48 58.65 2.33 o -4 3 6 13.30 14.46 1.79 o -3 3 6 240.49 234.53 6.18 o -2 3 6 95.35 94.73 1.92 o -1 3 6 274.05 265.36 3.26 o 0 3 6 110.20 112.65 1.99 o 1 3 6 68.89 67.30 1.65 o 2 3 6 35.99 36.35 1.50 o 3 3 6 3.71 2.54 1.84 o 4 3 6 0.20 -1.89 2.23 o 5 3 6 42.57 43.00 3.56 o -4 4 6 0.35 -1.29 2.55 o -3 4 6 34.35 44.32 3.62 o -2 4 6 15.01 14.23 2.06 o -1 4 6 1.24 1.60 1.62 o 0 4 6 19.47 19.37 1.81 o 1 4 6 37.91 40.76 2.02 o 2 4 6 6.92 7.64 1.94 o 3 4 6 15.52 17.87 3.29 o 4 4 6 2.84 4.35 5.62 o -1 5 6 1.36 1.55 6.92 o -8 1 7 66.62 71.51 3.28 o -7 1 7 7.66 8.30 1.87 o -6 1 7 85.10 72.75 2.05 o -5 1 7 0.03 1.68 0.98 o -4 1 7 63.68 62.65 2.10 o -3 1 7 64.97 62.21 1.52 o -2 1 7 5.35 6.31 0.55 o -1 1 7 158.92 168.74 1.77 o 0 1 7 466.37 474.27 3.53 o 1 1 7 31.70 36.40 1.20 o 2 1 7 7.53 7.89 0.77 o 3 1 7 2.09 1.20 0.95 o 4 1 7 23.68 20.32 1.26 o 5 1 7 0.00 1.16 1.47 o 6 1 7 7.43 8.59 2.05 o 7 1 7 10.07 13.17 4.38 o -7 2 7 49.10 52.47 3.73 o -6 2 7 14.29 12.76 1.96 o -5 2 7 139.04 132.58 4.53 o -4 2 7 84.19 79.96 7.13 o -3 2 7 325.71 315.37 3.59 o -2 2 7 30.00 29.02 0.90 o -1 2 7 183.61 196.32 2.90 o 0 2 7 7.87 9.16 0.64 o 1 2 7 131.64 131.12 1.56 o 2 2 7 247.95 253.20 3.75 o 3 2 7 160.63 158.71 2.51 o 4 2 7 2.11 6.34 2.61 o 5 2 7 0.64 0.48 1.78 o 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