#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/66/2226603.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_2226603_Fobs loop_ _publ_author_name 'Altaf, Ataf Ali' 'Badshah, Amin' 'Khan, Nasir' 'Tahir, M. Nawaz' _publ_section_title ; N-(4-Ferrocenylphenyl)benzamide ; _journal_coeditor_code NG2774 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m831 _journal_volume 66 _journal_year 2010 _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 91.996 _cell_angle_gamma 90.000 _cell_length_a 20.4467 _cell_length_b 10.3592 _cell_length_c 8.2933 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file ng2774Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NEWFE in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.15 _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 1.35 -4.57 3.04 o 3 0 0 5710.10 5679.49 80.84 o 4 0 0 39378.63 38174.76 509.43 o 5 0 0 23597.83 23491.83 318.60 o 6 0 0 835.72 812.23 22.79 o 7 0 0 2065.05 2053.07 42.09 o 8 0 0 5373.48 5137.70 94.22 o 9 0 0 336.46 423.29 24.63 o 10 0 0 3137.51 3265.65 70.47 o 11 0 0 3666.44 3859.35 81.00 o 12 0 0 1429.29 1398.88 45.83 o 13 0 0 1144.24 1076.93 43.41 o 14 0 0 165.49 182.14 24.31 o 15 0 0 821.47 926.43 44.12 o 16 0 0 988.74 1198.50 81.17 o 17 0 0 191.30 162.62 33.47 o 18 0 0 258.66 215.63 36.21 o 19 0 0 188.70 167.92 34.97 o 20 0 0 136.23 107.85 38.99 o 21 0 0 131.13 97.39 37.83 o 22 0 0 22.34 48.19 49.66 o 23 0 0 34.88 48.59 51.30 o 24 0 0 190.03 198.56 85.68 o 1 1 0 275.87 276.36 18.65 o 2 1 0 0.02 -5.61 3.74 o 3 1 0 398.52 410.98 10.25 o 4 1 0 336.65 330.01 9.21 o 5 1 0 132.06 126.67 8.11 o 6 1 0 71.39 75.91 8.79 o 7 1 0 163.19 164.13 12.01 o 8 1 0 274.26 276.31 14.24 o 9 1 0 638.75 714.26 20.76 o 10 1 0 1324.11 1534.32 32.06 o 11 1 0 85.77 113.25 13.72 o 12 1 0 400.46 413.27 20.00 o 13 1 0 100.19 94.10 15.00 o 14 1 0 10.87 -0.48 17.62 o 15 1 0 167.65 188.49 18.01 o 16 1 0 87.81 90.89 17.28 o 17 1 0 10.30 -19.18 18.82 o 18 1 0 24.17 2.87 20.20 o 19 1 0 254.31 306.38 28.64 o 20 1 0 6.54 -20.01 22.00 o 21 1 0 25.56 -6.12 27.13 o 22 1 0 0.48 -29.53 30.20 o 23 1 0 7.79 62.88 41.35 o 24 1 0 0.05 45.14 47.68 o 0 2 0 28853.40 29781.18 426.82 o 1 2 0 3418.40 3387.81 38.76 o 2 2 0 2000.69 2009.12 26.33 o 3 2 0 10152.97 10409.42 106.17 o 4 2 0 6411.06 6334.32 80.33 o 5 2 0 4135.31 4232.00 48.18 o 6 2 0 98.30 103.21 11.67 o 7 2 0 250.98 241.11 15.13 o 8 2 0 4336.11 4050.29 59.20 o 9 2 0 464.52 415.59 18.22 o 10 2 0 1818.43 1973.37 44.55 o 11 2 0 2514.43 2482.60 43.28 o 12 2 0 1062.25 970.62 29.99 o 13 2 0 1474.55 1464.05 36.48 o 14 2 0 284.93 325.99 21.29 o 15 2 0 40.76 37.63 15.29 o 16 2 0 3467.36 3465.87 65.00 o 17 2 0 121.46 111.33 20.76 o 18 2 0 200.72 197.13 25.87 o 19 2 0 19.94 27.33 24.08 o 20 2 0 726.86 730.27 42.80 o 21 2 0 379.09 370.94 36.57 o 22 2 0 0.39 -48.89 32.59 o 23 2 0 41.06 9.61 72.47 o 24 2 0 183.38 149.58 55.41 o 1 3 0 127.99 132.84 9.19 o 2 3 0 39.90 43.70 8.26 o 3 3 0 8.64 18.48 8.12 o 4 3 0 35.56 50.04 10.90 o 5 3 0 35.06 45.63 10.02 o 6 3 0 275.90 284.22 15.66 o 7 3 0 1279.26 1306.57 32.89 o 8 3 0 237.95 217.63 17.87 o 9 3 0 435.42 435.63 29.57 o 10 3 0 4.09 -4.40 12.83 o 11 3 0 356.05 403.97 26.93 o 12 3 0 74.42 79.88 17.31 o 13 3 0 324.19 362.52 25.04 o 14 3 0 8.43 -10.82 16.23 o 15 3 0 477.80 444.54 31.77 o 16 3 0 831.03 914.73 48.31 o 17 3 0 98.54 55.62 25.92 o 18 3 0 5.21 25.17 26.07 o 19 3 0 16.75 -8.53 25.37 o 20 3 0 17.78 -5.59 25.90 o 21 3 0 28.47 -36.21 40.59 o 22 3 0 0.31 -9.01 33.59 o 23 3 0 0.04 -54.59 62.34 o 24 3 0 2.67 -48.19 44.31 o 0 4 0 8439.73 7996.27 144.91 o 1 4 0 1539.14 1542.97 33.79 o 2 4 0 280.72 314.77 15.42 o 3 4 0 26.83 11.22 9.54 o 4 4 0 13748.76 14039.72 188.73 o 5 4 0 3674.91 3540.99 59.99 o 6 4 0 1199.50 1222.41 28.14 o 7 4 0 461.90 405.28 18.99 o 8 4 0 4664.07 4484.39 68.70 o 9 4 0 2339.39 2320.15 44.60 o 10 4 0 65.20 44.20 15.85 o 11 4 0 1459.77 1464.40 40.75 o 12 4 0 1157.36 1150.99 43.33 o 13 4 0 620.76 643.23 32.96 o 14 4 0 157.50 178.89 31.75 o 15 4 0 74.90 82.07 28.79 o 16 4 0 1438.22 1471.21 108.16 o 17 4 0 277.85 318.13 51.69 o 18 4 0 239.46 168.11 44.54 o 19 4 0 272.49 270.94 36.04 o 20 4 0 590.64 531.89 43.42 o 21 4 0 140.12 214.85 42.87 o 22 4 0 20.93 18.34 36.10 o 23 4 0 32.40 33.47 38.60 o 1 5 0 0.46 3.50 9.99 o 2 5 0 102.57 147.48 13.10 o 3 5 0 697.91 774.06 24.60 o 4 5 0 380.13 435.99 19.16 o 5 5 0 509.61 571.65 24.19 o 6 5 0 125.82 131.10 16.01 o 7 5 0 99.10 111.19 14.83 o 8 5 0 368.08 365.51 19.58 o 9 5 0 86.70 96.70 14.47 o 10 5 0 6.18 5.95 12.77 o 11 5 0 0.69 12.40 13.84 o 12 5 0 169.13 189.98 19.09 o 13 5 0 378.57 399.74 25.32 o 14 5 0 441.96 454.47 30.18 o 15 5 0 48.40 34.33 22.44 o 16 5 0 169.75 209.10 30.13 o 17 5 0 2.70 -30.99 22.90 o 18 5 0 25.08 5.14 25.28 o 19 5 0 2.22 -27.40 25.91 o 20 5 0 34.92 -30.55 31.96 o 21 5 0 10.06 -20.83 49.04 o 22 5 0 0.09 9.43 81.44 o 0 6 0 4729.62 4597.22 96.27 o 1 6 0 3159.17 3150.88 75.44 o 2 6 0 20.88 11.01 12.75 o 3 6 0 794.41 751.53 24.30 o 4 6 0 5871.74 5882.75 84.63 o 5 6 0 1569.38 1553.24 34.58 o 6 6 0 164.75 172.08 17.74 o 7 6 0 1617.18 1583.85 35.21 o 8 6 0 1370.75 1386.28 33.94 o 9 6 0 592.07 614.01 28.18 o 10 6 0 26.53 5.55 14.45 o 11 6 0 105.51 150.60 18.39 o 12 6 0 1882.79 1851.43 44.57 o 13 6 0 104.18 90.70 19.86 o 14 6 0 340.96 329.99 35.54 o 15 6 0 312.01 358.08 29.33 o 16 6 0 210.71 205.58 26.57 o 17 6 0 408.29 409.71 52.83 o 18 6 0 0.46 23.72 22.85 o 19 6 0 144.43 180.39 33.71 o 20 6 0 181.75 197.10 37.89 o 21 6 0 129.98 112.31 40.22 o 1 7 0 23.04 0.81 13.70 o 2 7 0 3.48 1.45 13.12 o 3 7 0 54.59 32.60 14.09 o 4 7 0 0.00 -5.43 13.39 o 5 7 0 106.98 98.24 21.59 o 6 7 0 16.98 32.67 15.05 o 7 7 0 102.26 105.77 15.12 o 8 7 0 19.14 -1.96 14.98 o 9 7 0 0.11 -19.33 12.89 o 10 7 0 29.61 36.34 14.92 o 11 7 0 128.77 96.43 17.74 o 12 7 0 0.15 -14.93 16.60 o 13 7 0 14.18 31.70 21.99 o 14 7 0 234.22 207.62 25.04 o 15 7 0 0.12 8.70 19.88 o 16 7 0 65.27 32.37 25.88 o 17 7 0 1.33 -10.16 31.07 o 18 7 0 7.66 45.74 31.95 o 19 7 0 0.06 54.94 35.33 o 20 7 0 3.69 82.25 37.15 o 0 8 0 934.62 919.21 70.49 o 1 8 0 833.92 827.18 30.74 o 2 8 0 214.96 226.32 25.58 o 3 8 0 58.61 44.45 15.60 o 4 8 0 1331.78 1307.96 37.73 o 5 8 0 13.93 -16.27 14.79 o 6 8 0 213.67 211.71 21.32 o 7 8 0 495.91 480.29 23.42 o 8 8 0 107.75 86.25 16.11 o 9 8 0 407.25 418.99 33.84 o 10 8 0 17.20 8.10 15.16 o 11 8 0 4.58 26.20 17.51 o 12 8 0 449.15 445.97 33.07 o 13 8 0 48.02 58.97 24.11 o 14 8 0 209.08 225.10 30.04 o 15 8 0 399.08 420.34 44.78 o 16 8 0 66.05 155.18 37.80 o 17 8 0 211.94 184.62 43.14 o 18 8 0 0.26 -24.79 31.81 o 19 8 0 14.73 4.77 33.58 o 1 9 0 12.78 8.27 15.20 o 2 9 0 141.76 142.74 19.17 o 3 9 0 346.47 383.40 24.97 o 4 9 0 132.03 136.44 19.31 o 5 9 0 71.78 100.53 19.16 o 6 9 0 3.02 17.16 17.67 o 7 9 0 57.19 34.61 16.89 o 8 9 0 1.23 4.84 16.51 o 9 9 0 18.59 16.27 20.02 o 10 9 0 7.15 12.71 27.35 o 11 9 0 34.72 -6.66 25.55 o 12 9 0 20.25 59.32 30.53 o 13 9 0 114.13 89.76 53.11 o 14 9 0 6.23 23.24 31.31 o 15 9 0 32.12 -15.67 36.38 o 16 9 0 0.43 1.92 29.32 o 17 9 0 0.14 -40.36 31.04 o 0 10 0 299.22 316.44 39.75 o 1 10 0 456.45 385.58 35.62 o 2 10 0 228.97 240.07 31.10 o 3 10 0 30.97 19.33 25.00 o 4 10 0 776.66 829.35 42.22 o 5 10 0 33.66 12.37 22.34 o 6 10 0 131.64 95.61 25.28 o 7 10 0 477.28 500.52 44.76 o 8 10 0 143.08 166.88 32.56 o 9 10 0 77.58 67.69 44.74 o 10 10 0 0.60 45.22 27.99 o 11 10 0 17.20 -40.39 48.93 o 12 10 0 223.22 264.91 49.75 o 13 10 0 198.93 120.84 42.48 o 14 10 0 0.88 22.75 38.83 o 1 11 0 103.70 70.48 35.72 o 2 11 0 10.60 -10.46 31.41 o 3 11 0 121.68 152.15 61.88 o 4 11 0 24.28 10.15 31.37 o 5 11 0 2.17 -5.07 30.06 o 6 11 0 2.22 9.15 35.10 o 7 11 0 32.05 60.56 90.44 o 8 11 0 11.70 20.27 35.74 o 9 11 0 1.52 13.11 36.65 o 10 11 0 14.73 -6.86 37.18 o 11 11 0 2.94 13.21 38.97 o 0 12 0 2.65 13.15 47.15 o 1 12 0 179.73 164.28 42.18 o 2 12 0 14.56 -2.99 46.92 o 3 12 0 182.52 213.04 44.38 o 4 12 0 62.83 42.80 37.58 o 5 12 0 18.06 19.65 37.11 o 6 12 0 9.19 1.41 55.08 o 7 12 0 69.96 37.56 38.60 o -24 1 1 67.73 61.88 50.65 o -23 1 1 156.80 253.61 60.09 o -22 1 1 257.74 348.29 60.22 o -21 1 1 2.22 -4.73 55.53 o -20 1 1 342.25 309.49 55.14 o -19 1 1 168.59 263.42 35.92 o -18 1 1 625.64 580.18 42.40 o -17 1 1 9.89 -16.09 18.83 o -16 1 1 227.41 218.16 21.64 o -15 1 1 1092.02 1102.87 41.49 o -14 1 1 846.77 812.03 29.18 o -13 1 1 142.62 164.47 16.48 o -12 1 1 335.18 335.06 19.24 o -11 1 1 890.95 817.72 24.47 o -10 1 1 78.69 47.15 11.68 o -9 1 1 1746.92 1916.19 37.10 o -8 1 1 1226.74 1207.06 35.70 o -7 1 1 2169.95 2065.07 38.87 o -6 1 1 3822.65 3862.78 53.71 o -5 1 1 166.41 199.79 11.89 o -4 1 1 3714.85 3690.03 51.47 o -3 1 1 18717.13 19181.78 233.05 o -2 1 1 25526.72 25875.99 272.42 o -1 1 1 2480.47 2504.93 28.95 o 0 1 1 6728.62 6790.07 88.34 o 1 1 1 22223.69 22354.01 276.98 o 2 1 1 10069.20 9967.17 101.89 o 3 1 1 657.85 671.38 12.26 o 4 1 1 652.46 623.33 13.16 o 5 1 1 3634.23 3496.93 37.27 o 6 1 1 5285.07 5132.86 57.55 o 7 1 1 541.13 529.69 17.97 o 8 1 1 760.49 716.23 21.47 o 9 1 1 6971.78 6890.21 100.03 o 10 1 1 2545.59 2382.95 47.39 o 11 1 1 2383.85 2366.81 45.17 o 12 1 1 939.61 982.98 28.76 o 13 1 1 3072.58 3164.73 53.98 o 14 1 1 2918.07 2872.30 58.78 o 15 1 1 466.17 464.41 26.15 o 16 1 1 411.57 393.46 28.34 o 17 1 1 358.70 358.84 28.31 o 18 1 1 558.60 617.87 39.10 o 19 1 1 107.27 151.53 25.56 o 20 1 1 1.51 -32.00 21.34 o 21 1 1 399.48 465.80 35.86 o 22 1 1 146.00 160.63 29.68 o 23 1 1 9.90 -26.79 32.06 o 24 1 1 0.63 48.88 85.91 o -24 2 1 0.08 9.29 46.21 o -23 2 1 7.68 -14.86 43.90 o -22 2 1 0.84 -25.39 43.52 o -21 2 1 21.31 30.62 42.26 o -20 2 1 10.94 51.56 40.22 o -19 2 1 91.02 103.67 26.95 o -18 2 1 399.89 426.23 40.40 o -17 2 1 1.54 -0.06 18.78 o -16 2 1 36.10 54.35 20.26 o -15 2 1 390.74 347.65 23.47 o -14 2 1 15.32 25.50 14.95 o -13 2 1 150.03 137.83 17.67 o -12 2 1 110.55 113.08 16.23 o -11 2 1 246.50 266.81 21.36 o -10 2 1 11.42 22.80 14.34 o -9 2 1 197.80 221.10 16.63 o -8 2 1 3.77 -6.60 10.56 o -7 2 1 936.34 947.19 23.98 o -6 2 1 1484.02 1540.12 32.85 o -5 2 1 187.44 198.63 12.66 o -4 2 1 123.95 105.75 9.12 o -3 2 1 2122.77 2161.64 28.74 o -2 2 1 27.32 34.69 6.67 o -1 2 1 0.60 0.90 4.84 o 0 2 1 5478.49 5458.78 58.57 o 1 2 1 41687.85 41196.42 436.01 o 2 2 1 2063.96 2184.72 31.88 o 3 2 1 442.39 473.89 11.78 o 4 2 1 126.90 129.57 9.01 o 5 2 1 476.16 517.69 17.06 o 6 2 1 113.05 100.38 13.44 o 7 2 1 844.18 914.69 24.32 o 8 2 1 187.86 182.01 15.14 o 9 2 1 231.09 211.66 14.88 o 10 2 1 670.58 724.14 25.64 o 11 2 1 46.76 56.42 13.96 o 12 2 1 86.86 102.49 16.18 o 13 2 1 22.98 29.00 15.07 o 14 2 1 62.99 87.07 17.49 o 15 2 1 188.65 190.94 19.40 o 16 2 1 421.76 374.64 27.80 o 17 2 1 1.73 -4.65 19.95 o 18 2 1 0.30 -13.76 21.51 o 19 2 1 0.10 8.52 24.18 o 20 2 1 0.02 11.68 23.94 o 21 2 1 3.67 -25.25 23.97 o 22 2 1 20.22 -15.33 26.22 o 23 2 1 2.41 -46.92 31.28 o 24 2 1 3.78 -79.23 52.82 o -23 3 1 246.16 192.50 88.63 o -22 3 1 130.43 124.28 48.40 o -21 3 1 10.81 15.89 44.07 o -20 3 1 146.58 120.20 50.77 o -19 3 1 424.28 363.74 53.25 o -18 3 1 169.62 216.14 25.58 o -17 3 1 0.16 -1.05 21.86 o -16 3 1 733.60 749.32 35.81 o -15 3 1 424.43 495.00 34.26 o -14 3 1 284.59 316.72 25.86 o -13 3 1 79.87 103.95 19.27 o -12 3 1 790.33 804.78 30.76 o -11 3 1 1609.14 1593.50 38.48 o -10 3 1 2964.65 2895.94 52.08 o -9 3 1 39.47 46.68 12.57 o -8 3 1 182.22 151.47 14.27 o -7 3 1 6601.34 6293.68 87.38 o -6 3 1 3483.18 3392.62 47.97 o -5 3 1 520.63 527.64 18.75 o -4 3 1 1945.05 1875.53 32.03 o -3 3 1 1699.54 1682.94 28.18 o -2 3 1 4339.85 4170.46 52.91 o -1 3 1 18.64 19.79 7.45 o 0 3 1 205.19 218.08 9.11 o 1 3 1 251.28 241.27 13.42 o 2 3 1 501.64 474.90 14.56 o 3 3 1 4.28 -1.67 6.02 o 4 3 1 2.43 5.82 6.66 o 5 3 1 4270.43 4097.86 52.23 o 6 3 1 308.73 255.09 16.73 o 7 3 1 572.68 564.77 23.08 o 8 3 1 275.03 282.37 16.89 o 9 3 1 1262.86 1152.32 41.01 o 10 3 1 4757.10 4560.27 69.55 o 11 3 1 429.34 381.72 21.56 o 12 3 1 370.95 378.48 22.02 o 13 3 1 1538.64 1498.75 39.23 o 14 3 1 1138.05 1153.93 36.87 o 15 3 1 1540.91 1576.60 56.02 o 16 3 1 231.61 216.28 25.72 o 17 3 1 1994.95 2085.89 52.82 o 18 3 1 467.83 472.50 32.17 o 19 3 1 344.63 296.14 31.44 o 20 3 1 128.65 103.08 27.54 o 21 3 1 385.11 437.82 36.98 o 22 3 1 329.06 399.56 39.65 o 23 3 1 64.78 6.94 38.54 o -23 4 1 1.34 20.01 55.31 o -22 4 1 1.65 31.36 65.96 o -21 4 1 0.52 3.60 46.01 o -20 4 1 65.73 31.64 34.90 o -19 4 1 212.61 160.36 37.13 o -18 4 1 170.15 184.68 29.84 o -17 4 1 22.77 -7.43 28.21 o -16 4 1 214.52 216.11 56.92 o -15 4 1 174.19 158.43 26.78 o -14 4 1 9.17 17.54 20.59 o -13 4 1 7.35 -12.23 17.50 o -12 4 1 29.64 46.68 20.90 o -11 4 1 37.65 57.17 16.91 o -10 4 1 1.32 0.37 13.59 o -9 4 1 174.51 157.90 16.01 o -8 4 1 297.96 336.49 25.43 o -7 4 1 52.37 59.34 13.41 o -6 4 1 54.23 75.58 14.23 o -5 4 1 86.13 86.24 10.90 o -4 4 1 7.57 10.54 10.56 o -3 4 1 39.72 40.29 10.93 o -2 4 1 369.49 385.70 19.70 o -1 4 1 1398.07 1493.43 23.18 o 0 4 1 1712.38 1705.33 27.24 o 1 4 1 14.75 -0.09 6.18 o 2 4 1 28.26 28.70 7.20 o 3 4 1 107.98 140.99 17.44 o 4 4 1 77.75 89.28 11.80 o 5 4 1 783.97 817.76 23.46 o 6 4 1 791.53 842.37 22.86 o 7 4 1 0.30 -2.73 10.33 o 8 4 1 2.36 3.41 10.41 o 9 4 1 471.66 494.02 20.22 o 10 4 1 5.34 -4.90 13.38 o 11 4 1 0.31 12.89 14.35 o 12 4 1 11.24 16.65 14.74 o 13 4 1 98.25 100.21 17.89 o 14 4 1 3.41 -0.06 18.03 o 15 4 1 78.65 72.37 20.86 o 16 4 1 97.09 111.94 23.70 o 17 4 1 49.51 49.34 23.93 o 18 4 1 3.92 -14.03 22.49 o 19 4 1 7.08 -35.73 23.82 o 20 4 1 162.93 65.41 31.11 o 21 4 1 2.68 -19.18 33.96 o 22 4 1 4.29 -24.30 57.96 o 23 4 1 0.02 -30.03 36.07 o -22 5 1 26.73 12.46 41.86 o -21 5 1 27.62 -15.17 39.75 o -20 5 1 150.07 213.90 72.76 o -19 5 1 93.28 126.40 36.96 o -18 5 1 278.61 340.89 42.57 o -17 5 1 38.88 25.14 25.38 o -16 5 1 761.98 788.51 61.57 o -15 5 1 15.86 9.40 20.93 o -14 5 1 346.08 337.63 27.41 o -13 5 1 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