#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/25/2212567.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_2212567_Fobs loop_ _publ_author_name 'Hossain, G. M. Golzar' 'Amoroso, A. J.' _publ_section_title ; Bis(diethylenetriamine-\k^3^N)copper(II) bis(sulfadiazinate) ; _journal_coeditor_code HB2285 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m759 _journal_page_last m760 _journal_volume 63 _journal_year 2007 _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 111.065 _cell_angle_gamma 90.000 _cell_length_a 14.5949 _cell_length_b 7.8231 _cell_length_c 15.9672 _exptl_crystal_F_000 806.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file hb2285Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Cu(sdz)2(dien)] in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.72 _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 2 0 0 17.24 20.01 4.74 o 3 0 0 3438.54 3254.41 104.75 o 4 0 0 5135.10 4730.96 145.48 o 5 0 0 8808.52 8551.98 335.04 o 6 0 0 2874.04 3215.25 92.40 o 7 0 0 2460.78 2774.89 88.35 o 8 0 0 10106.49 10933.62 314.50 o 9 0 0 5110.15 5304.90 348.04 o 10 0 0 410.94 397.87 30.89 o 11 0 0 3.22 8.06 13.81 o 12 0 0 613.69 621.20 37.90 o 13 0 0 1900.60 1914.14 114.49 o 14 0 0 1754.97 2151.80 149.46 o 15 0 0 68.03 50.94 34.99 o 16 0 0 2.70 -1.34 38.07 o 17 0 0 819.24 939.11 112.19 o 1 1 0 725.07 -1.22 1.33 o 2 1 0 332.03 310.08 9.60 o 3 1 0 5588.19 5488.09 134.92 o 4 1 0 473.40 487.10 20.90 o 5 1 0 0.00 2.87 5.19 o 6 1 0 378.16 356.16 18.46 o 7 1 0 870.70 968.61 27.61 o 8 1 0 221.95 221.30 18.44 o 9 1 0 110.66 105.05 12.71 o 10 1 0 122.18 143.07 14.36 o 11 1 0 427.87 414.77 24.81 o 12 1 0 0.74 14.62 14.18 o 13 1 0 31.87 38.35 22.02 o 14 1 0 14.62 23.52 24.79 o 15 1 0 47.12 38.16 26.64 o 16 1 0 5.12 5.65 28.38 o 17 1 0 13.41 43.00 32.91 o 0 2 0 33307.88 25562.64 806.94 o 1 2 0 1184.79 1155.83 23.60 o 2 2 0 17.34 28.98 4.70 o 3 2 0 1907.49 1946.65 61.10 o 4 2 0 1286.64 1645.85 41.43 o 5 2 0 1045.26 842.89 39.97 o 6 2 0 3719.11 3803.29 92.59 o 7 2 0 4.55 17.37 8.67 o 8 2 0 1922.11 1815.04 65.43 o 9 2 0 4292.86 4494.71 115.08 o 10 2 0 4.54 7.63 9.41 o 11 2 0 835.21 787.95 31.38 o 12 2 0 1068.43 976.31 58.09 o 13 2 0 2626.87 2626.67 103.09 o 14 2 0 892.63 927.04 106.85 o 15 2 0 89.33 82.28 28.28 o 16 2 0 55.55 56.60 60.86 o 17 2 0 593.74 699.60 74.68 o 1 3 0 62.89 80.42 3.67 o 2 3 0 5701.98 5828.81 113.76 o 3 3 0 43.51 62.38 4.91 o 4 3 0 97.11 117.22 37.88 o 5 3 0 0.19 -1.41 5.05 o 6 3 0 349.79 379.76 14.57 o 7 3 0 424.51 419.60 18.82 o 8 3 0 404.59 418.83 19.21 o 9 3 0 23.73 29.16 9.60 o 10 3 0 156.09 163.88 13.69 o 11 3 0 266.28 254.27 20.57 o 12 3 0 131.64 141.64 19.35 o 13 3 0 0.05 13.58 14.76 o 14 3 0 62.01 21.94 35.66 o 15 3 0 64.58 53.56 25.30 o 16 3 0 73.31 18.63 42.76 o 0 4 0 9909.07 9370.77 283.90 o 1 4 0 5678.62 5649.09 99.12 o 2 4 0 208.99 206.59 10.10 o 3 4 0 2849.21 3105.77 76.58 o 4 4 0 2804.74 2612.33 53.75 o 5 4 0 896.77 825.57 25.13 o 6 4 0 467.83 442.45 16.61 o 7 4 0 15.03 23.69 7.05 o 8 4 0 823.71 814.64 31.12 o 9 4 0 3143.60 3310.82 119.28 o 10 4 0 18.85 15.17 9.18 o 11 4 0 2.50 -10.74 10.74 o 12 4 0 580.73 559.30 53.25 o 13 4 0 1948.35 1843.55 103.35 o 14 4 0 784.23 722.23 63.00 o 15 4 0 36.01 77.88 57.50 o 16 4 0 2.02 -2.68 40.35 o 1 5 0 71.51 64.58 16.17 o 2 5 0 1939.61 2022.64 74.57 o 3 5 0 5.14 2.39 6.97 o 4 5 0 3.88 -1.81 11.63 o 5 5 0 400.18 437.28 17.05 o 6 5 0 167.87 188.98 10.07 o 7 5 0 151.04 166.30 18.64 o 8 5 0 7.14 3.85 7.28 o 9 5 0 4.42 -3.18 6.90 o 10 5 0 0.34 -1.01 9.48 o 11 5 0 208.67 173.56 21.76 o 12 5 0 4.51 69.70 32.44 o 13 5 0 26.01 64.34 51.07 o 14 5 0 59.63 69.70 40.35 o 15 5 0 0.36 -16.22 37.80 o 0 6 0 3510.34 3657.28 110.58 o 1 6 0 2038.55 1881.80 208.97 o 2 6 0 3.29 1.68 7.29 o 3 6 0 16.08 31.94 7.56 o 4 6 0 804.29 782.80 63.46 o 5 6 0 448.05 412.77 23.57 o 6 6 0 42.85 28.48 11.78 o 7 6 0 18.69 25.54 14.61 o 8 6 0 289.82 302.96 17.44 o 9 6 0 1867.62 1994.22 77.97 o 10 6 0 794.86 839.57 58.91 o 11 6 0 354.19 359.83 53.08 o 12 6 0 188.96 186.22 38.34 o 13 6 0 503.06 452.53 80.96 o 14 6 0 639.36 649.31 93.29 o 1 7 0 142.75 143.64 9.24 o 2 7 0 0.21 -3.11 14.67 o 3 7 0 923.10 881.85 52.78 o 4 7 0 30.78 47.02 14.16 o 5 7 0 196.10 207.64 20.63 o 6 7 0 82.96 114.24 26.99 o 7 7 0 16.04 -1.23 10.51 o 8 7 0 543.36 499.61 58.91 o 9 7 0 2.12 0.10 17.15 o 10 7 0 107.67 143.70 29.31 o 11 7 0 0.16 9.39 24.20 o 12 7 0 0.11 -37.40 39.01 o 0 8 0 482.78 559.36 67.56 o 1 8 0 1674.17 1670.37 77.55 o 2 8 0 2.76 11.97 10.70 o 3 8 0 268.32 235.05 17.97 o 4 8 0 510.58 561.31 43.63 o 5 8 0 800.66 748.11 59.59 o 6 8 0 24.29 26.65 24.26 o 7 8 0 61.56 90.89 22.85 o 8 8 0 370.92 422.96 45.72 o 9 8 0 1374.90 1309.02 88.02 o 10 8 0 307.67 301.31 37.46 o 1 9 0 1.39 -29.36 30.96 o 2 9 0 64.23 83.11 41.42 o 3 9 0 280.01 272.81 29.88 o 4 9 0 14.49 89.94 40.21 o 5 9 0 10.58 -12.59 22.72 o 6 9 0 57.77 47.43 19.02 o 7 9 0 9.46 -16.10 38.00 o 8 9 0 28.98 25.47 28.15 o -17 1 1 1159.67 1098.25 91.45 o -16 1 1 1582.17 1641.60 197.85 o -15 1 1 183.39 152.96 31.68 o -14 1 1 129.51 130.55 38.58 o -13 1 1 220.15 259.74 50.48 o -12 1 1 3265.43 3309.22 100.49 o -11 1 1 2567.19 2508.63 74.38 o -10 1 1 310.16 306.69 28.19 o -9 1 1 234.27 257.94 20.99 o -8 1 1 3781.72 3548.95 113.42 o -7 1 1 4785.24 4532.78 104.57 o -6 1 1 83.64 146.90 11.67 o -5 1 1 536.51 554.67 19.34 o -4 1 1 2680.07 2715.23 65.99 o -3 1 1 4340.32 3935.69 96.26 o -2 1 1 32828.70 25544.09 4653.06 o -1 1 1 305.57 181.42 61.80 o 0 1 1 1138.15 745.01 186.56 o 1 1 1 26856.90 18553.77 9874.84 o 2 1 1 28951.81 26799.11 585.07 o 3 1 1 1925.76 1958.95 43.27 o 4 1 1 1323.86 1368.68 36.62 o 5 1 1 716.95 577.72 23.66 o 6 1 1 12549.78 12709.87 257.99 o 7 1 1 2971.16 2954.40 71.01 o 8 1 1 612.47 698.70 26.65 o 9 1 1 145.25 117.88 14.53 o 10 1 1 2868.75 2788.51 80.36 o 11 1 1 1413.42 1584.47 54.61 o 12 1 1 177.36 149.47 38.00 o 13 1 1 484.46 470.67 62.85 o 14 1 1 1007.61 1145.02 116.22 o 15 1 1 1623.77 2017.44 286.58 o 16 1 1 130.35 64.80 27.08 o 17 1 1 27.58 4.37 30.81 o -17 2 1 12.72 -22.83 26.54 o -16 2 1 1.38 4.33 38.07 o -15 2 1 1.23 1.31 18.11 o -14 2 1 147.00 135.76 20.71 o -13 2 1 2.57 1.73 16.69 o -12 2 1 5.90 -8.99 21.99 o -11 2 1 2.89 0.74 12.42 o -10 2 1 25.06 48.12 17.86 o -9 2 1 818.92 839.07 32.95 o -8 2 1 24.10 43.63 8.50 o -7 2 1 616.37 684.50 45.45 o -6 2 1 688.33 726.62 21.57 o -5 2 1 686.81 780.21 21.83 o -4 2 1 1448.97 1594.87 36.01 o -3 2 1 797.92 808.84 29.26 o -2 2 1 3478.58 3483.57 72.20 o -1 2 1 2560.35 2463.85 42.73 o 0 2 1 572.14 585.52 14.39 o 1 2 1 4375.97 4462.94 96.75 o 2 2 1 47.02 59.09 5.08 o 3 2 1 135.33 125.62 7.33 o 4 2 1 5.27 15.17 4.99 o 5 2 1 441.78 407.56 15.06 o 6 2 1 273.01 296.02 12.90 o 7 2 1 9.97 -2.79 7.88 o 8 2 1 382.72 375.47 21.01 o 9 2 1 58.07 56.34 11.42 o 10 2 1 165.62 182.61 18.38 o 11 2 1 217.25 179.95 17.30 o 12 2 1 641.46 594.61 33.12 o 13 2 1 9.89 57.98 21.94 o 14 2 1 0.16 6.80 21.16 o 15 2 1 6.80 24.06 45.78 o 16 2 1 0.23 -31.37 31.37 o 17 2 1 3.63 -7.91 52.01 o -17 3 1 315.76 430.95 72.92 o -16 3 1 908.32 1129.58 140.34 o -15 3 1 462.21 444.25 39.41 o -14 3 1 111.10 82.98 35.67 o -13 3 1 551.39 602.77 60.34 o -12 3 1 1067.57 1002.03 49.87 o -11 3 1 3626.23 3702.42 106.48 o -10 3 1 234.14 224.20 15.81 o -9 3 1 10.63 15.83 9.76 o -8 3 1 847.90 849.95 28.78 o -7 3 1 376.63 370.21 17.19 o -6 3 1 225.12 284.06 18.21 o -5 3 1 588.67 631.92 19.33 o -4 3 1 2215.50 2138.21 72.59 o -3 3 1 7681.00 7025.27 144.78 o -2 3 1 3699.22 3625.16 81.32 o -1 3 1 6168.22 6205.89 110.08 o 0 3 1 5722.68 2257.99 1341.57 o 1 3 1 10523.38 9896.24 359.03 o 2 3 1 2628.99 2382.42 53.78 o 3 3 1 74.02 92.92 9.07 o 4 3 1 6941.61 7425.74 191.26 o 5 3 1 3992.65 3910.79 89.90 o 6 3 1 1381.91 1280.06 34.38 o 7 3 1 2338.58 2447.59 62.36 o 8 3 1 3.54 4.64 6.74 o 9 3 1 767.41 720.27 42.76 o 10 3 1 554.95 565.04 26.63 o 11 3 1 37.79 40.38 15.78 o 12 3 1 9.54 0.90 23.59 o 13 3 1 127.51 144.90 30.24 o 14 3 1 1871.02 2111.94 116.28 o 15 3 1 1502.65 1583.99 115.28 o 16 3 1 13.05 -28.15 41.55 o -16 4 1 42.84 198.65 61.93 o -15 4 1 10.78 7.91 37.40 o -14 4 1 110.71 179.62 40.21 o -13 4 1 45.43 81.40 25.07 o -12 4 1 126.80 124.93 30.20 o -11 4 1 665.26 590.15 35.23 o -10 4 1 5.18 -2.27 9.95 o -9 4 1 20.20 31.62 8.18 o -8 4 1 19.25 11.41 6.95 o -7 4 1 99.52 119.57 10.16 o -6 4 1 120.35 151.78 9.49 o -5 4 1 47.20 54.80 4.27 o -4 4 1 404.76 486.44 18.66 o -3 4 1 323.21 304.57 19.37 o -2 4 1 293.53 315.11 11.78 o -1 4 1 946.18 971.20 23.86 o 0 4 1 409.54 304.47 55.07 o 1 4 1 695.66 768.32 16.77 o 2 4 1 1825.42 1995.43 43.62 o 3 4 1 45.83 55.38 8.51 o 4 4 1 70.01 81.93 20.48 o 5 4 1 801.85 775.62 43.84 o 6 4 1 806.22 831.63 25.06 o 7 4 1 536.82 563.32 27.30 o 8 4 1 260.61 269.91 16.46 o 9 4 1 752.40 702.00 29.01 o 10 4 1 625.02 679.59 31.95 o 11 4 1 619.82 658.65 37.84 o 12 4 1 0.20 15.99 12.87 o 13 4 1 44.23 27.11 19.86 o 14 4 1 0.34 -14.74 50.94 o 15 4 1 12.29 37.40 45.71 o -15 5 1 191.10 163.26 49.60 o -14 5 1 6.74 -30.96 48.52 o -13 5 1 97.91 94.10 37.67 o -12 5 1 1823.42 1879.15 145.97 o -11 5 1 2160.60 2389.75 153.42 o -10 5 1 4.30 13.25 7.18 o -9 5 1 72.44 79.04 9.71 o -8 5 1 2541.93 2417.92 63.13 o -7 5 1 1852.94 1733.15 45.36 o -6 5 1 3.97 4.46 2.68 o -5 5 1 9.80 25.88 7.67 o -4 5 1 471.96 487.82 26.47 o -3 5 1 2387.01 2267.20 69.88 o -2 5 1 2866.81 2936.65 66.54 o -1 5 1 206.71 189.62 31.04 o 0 5 1 4.56 6.68 5.00 o 1 5 1 4266.16 4300.46 83.23 o 2 5 1 1144.63 1110.91 49.72 o 3 5 1 51.27 68.99 8.50 o 4 5 1 14.93 6.44 2.95 o 5 5 1 505.21 452.31 20.20 o 6 5 1 3439.87 3047.97 289.95 o 7 5 1 1315.43 1237.81 51.91 o 8 5 1 239.15 270.56 25.73 o 9 5 1 344.65 332.38 19.67 o 10 5 1 2079.00 2120.31 96.59 o 11 5 1 466.74 455.78 47.65 o 12 5 1 161.02 183.51 50.53 o 13 5 1 36.83 155.89 53.89 o 14 5 1 727.49 866.46 114.20 o 15 5 1 1581.13 1284.67 144.36 o -14 6 1 72.67 89.94 57.64 o -13 6 1 56.68 33.61 24.99 o -12 6 1 0.55 -7.41 20.99 o -11 6 1 181.49 147.95 17.03 o -10 6 1 0.18 32.57 11.30 o -9 6 1 337.11 318.59 17.36 o -8 6 1 36.45 35.11 5.18 o -7 6 1 3.19 -5.54 11.72 o -6 6 1 743.84 824.85 31.77 o -5 6 1 26.37 19.78 9.56 o -4 6 1 2.63 4.22 8.39 o -3 6 1 231.37 259.10 24.18 o -2 6 1 1419.87 1452.27 43.01 o -1 6 1 156.64 142.80 22.44 o 0 6 1 9.18 13.48 3.59 o 1 6 1 559.19 492.32 71.42 o 2 6 1 163.84 185.69 12.42 o 3 6 1 27.27 36.58 8.21 o 4 6 1 505.63 500.44 21.33 o 5 6 1 3.87 -6.56 9.05 o 6 6 1 0.81 2.17 8.94 o 7 6 1 3.17 6.66 4.82 o 8 6 1 1.62 0.47 6.37 o 9 6 1 157.94 -13.54 13.54 o 10 6 1 221.97 258.96 35.66 o 11 6 1 19.99 -19.22 19.22 o 12 6 1 165.69 135.52 40.08 o 13 6 1 1.58 -37.40 40.35 o -13 7 1 255.33 238.06 60.86 o -12 7 1 688.93 595.94 58.73 o -11 7 1 448.07 487.06 47.34 o -10 7 1 35.86 48.82 23.59 o -9 7 1 24.40 10.25 22.72 o -8 7 1 1222.22 1344.90 82.95 o -7 7 1 1271.75 1315.26 57.96 o -6 7 1 74.07 49.06 14.53 o -5 7 1 40.41 40.64 12.19 o -4 7 1 432.93 488.75 26.55 o -3 7 1 2022.54 2168.19 64.92 o -2 7 1 1030.60 673.54 287.98 o -1 7 1 372.10 412.78 26.12 o 0 7 1 1019.75 1007.67 29.73 o 1 7 1 4943.57 4881.93 247.81 o 2 7 1 330.97 229.85 70.49 o 3 7 1 309.93 306.97 17.88 o 4 7 1 161.17 208.81 30.34 o 5 7 1 628.78 628.40 47.39 o 6 7 1 1024.72 1107.85 122.92 o 7 7 1 444.27 485.60 84.45 o 8 7 1 3.30 29.63 16.76 o 9 7 1 207.15 244.35 83.78 o 10 7 1 765.19 824.17 67.48 o 11 7 1 144.56 94.53 27.43 o 12 7 1 55.85 22.65 38.74 o -11 8 1 21.90 12.06 36.19 o -10 8 1 18.51 73.10 25.12 o -9 8 1 67.05 40.65 25.33 o -8 8 1 110.69 131.08 25.93 o -7 8 1 207.52 208.20 28.87 o -6 8 1 21.87 4.32 18.61 o -5 8 1 6.38 -1.38 13.28 o -4 8 1 27.42 37.40 15.61 o -3 8 1 11.00 1.69 7.00 o -2 8 1 18.88 29.69 16.00 o -1 8 1 15.25 12.14 5.82 o 0 8 1 3.41 28.92 19.98 o 1 8 1 2018.05 1932.93 114.45 o 2 8 1 241.39 237.53 14.44 o 3 8 1 220.51 181.56 31.30 o 4 8 1 51.66 40.27 15.48 o 5 8 1 17.03 32.38 21.38 o 6 8 1 15.53 35.09 15.57 o 7 8 1 3.70 -3.65 21.20 o 8 8 1 26.90 -1.60 30.09 o 9 8 1 362.31 311.38 51.74 o 10 8 1 15.01 8.95 65.01 o -8 9 1 535.95 569.55 137.86 o -7 9 1 452.14 449.36 45.82 o -6 9 1 114.95 81.67 43.77 o -5 9 1 2.42 -4.31 27.48 o -4 9 1 21.08 35.82 17.22 o -3 9 1 1399.17 1503.30 139.14 o -2 9 1 958.43 821.82 90.21 o -1 9 1 28.48 -12.06 29.49 o 0 9 1 3.37 -17.43 30.83 o 1 9 1 783.51 1033.34 96.51 o 2 9 1 510.66 487.38 69.57 o 3 9 1 100.03 81.94 16.15 o 4 9 1 66.35 45.34 18.94 o 5 9 1 407.88 422.88 35.76 o 6 9 1 1025.89 1080.40 81.88 o 7 9 1 317.96 258.30 40.08 o -18 0 2 81.37 94.90 67.02 o -17 0 2 91.29 85.79 57.64 o -16 0 2 1768.96 2084.37 140.34 o -15 0 2 1802.43 1822.45 118.76 o -14 0 2 1825.98 1735.04 189.34 o -13 0 2 75.17 88.47 29.62 o -12 0 2 45.69 49.68 18.51 o -11 0 2 2231.55 2168.90 83.99 o -10 0 2 3257.91 3044.19 189.94 o -9 0 2 1779.17 1717.91 65.42 o -8 0 2 504.41 604.06 56.10 o -7 0 2 1731.58 1647.11 60.94 o -6 0 2 3907.94 3394.37 137.86 o -5 0 2 94.06 94.27 10.80 o -4 0 2 1114.19 1071.90 42.98 o -3 0 2 3511.59 3433.81 121.36 o -2 0 2 4534.19 4567.79 252.40 o 1 0 2 112.73 158.27 11.46 o 2 0 2 42.05 45.12 12.13 o 3 0 2 50050.60 45187.41 1510.05 o 4 0 2 25347.86 26004.70 691.42 o 5 0 2 224.87 265.19 38.87 o 6 0 2 181.59 166.99 14.98 o 7 0 2 711.57 696.82 31.42 o 8 0 2 4502.68 4737.33 200.81 o 9 0 2 459.86 463.34 31.16 o 10 0 2 1351.52 1485.57 62.19 o 11 0 2 1376.00 1331.63 86.26 o 12 0 2 426.18 594.29 110.12 o 13 0 2 166.41 142.49 37.53 o 14 0 2 280.54 215.54 50.53 o 15 0 2 244.38 319.16 51.07 o 16 0 2 992.28 993.66 110.85 o -18 1 2 3.17 -11.65 36.97 o -17 1 2 3.01 -24.09 29.80 o -16 1 2 11.05 -28.60 28.60 o -15 1 2 50.14 16.24 21.96 o -14 1 2 168.03 162.91 24.19 o -13 1 2 4.58 -4.75 10.40 o -12 1 2 3.96 -2.40 12.46 o -11 1 2 5.24 1.92 8.76 o -10 1 2 0.38 -7.32 7.89 o -9 1 2 187.74 194.37 23.99 o -8 1 2 527.84 588.81 34.52 o -7 1 2 950.52 1007.87 27.65 o -6 1 2 12.85 22.80 7.53 o -5 1 2 924.47 1009.80 28.14 o -4 1 2 559.35 550.60 16.05 o -3 1 2 4002.20 4092.73 110.62 o -2 1 2 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