#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/69/2236962.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_2236962_Fobs loop_ _publ_author_name 'Davis, Wade L.' 'Muller, Alfred' _publ_section_title ; Tris(naphthalen-1-yl)phosphane chloroform hemisolvate ; _journal_coeditor_code LH5561 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3484 _journal_volume 68 _journal_year 2012 _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 107.061 _cell_angle_gamma 90.000 _cell_length_a 9.1970 _cell_length_b 14.5640 _cell_length_c 18.6750 _exptl_crystal_F_000 980.00 _reflns_d_resolution_high 0.7476 _[local]_cod_data_source_file lh5561Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_12fm_wld13_0m in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.39 _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 3909.83 3354.37 186.45 o 2 0 0 8389.15 7230.13 491.70 o 3 0 0 310.51 285.10 23.07 o 4 0 0 6836.56 6270.94 425.89 o 5 0 0 2362.99 2184.57 149.98 o 6 0 0 240.06 179.66 12.24 o 7 0 0 4.41 12.87 7.28 o 8 0 0 8.26 31.35 14.08 o 9 0 0 157.53 212.45 25.19 o 10 0 0 14.57 18.88 15.65 o 11 0 0 83.73 110.59 20.78 o 1 1 0 4265.68 3793.49 154.82 o 2 1 0 2646.35 2273.79 85.90 o 3 1 0 200.86 176.95 9.13 o 4 1 0 854.27 766.31 32.40 o 5 1 0 338.10 313.47 15.21 o 6 1 0 13.37 19.40 5.62 o 7 1 0 323.91 299.07 14.89 o 8 1 0 0.99 -4.16 8.61 o 9 1 0 118.24 129.15 13.72 o 10 1 0 209.59 268.89 20.56 o 11 1 0 54.26 19.90 15.28 o 0 2 0 458.07 640.40 50.85 o 1 2 0 2046.47 2039.22 123.68 o 2 2 0 687.83 618.88 34.05 o 3 2 0 240.22 255.40 13.05 o 4 2 0 3637.97 3489.75 141.08 o 5 2 0 623.54 594.64 26.31 o 6 2 0 324.59 286.21 16.35 o 7 2 0 34.23 52.98 9.57 o 8 2 0 482.66 403.81 36.92 o 9 2 0 5.09 6.45 10.07 o 10 2 0 339.47 370.99 25.25 o 11 2 0 71.10 79.83 17.76 o 1 3 0 233.85 325.07 18.06 o 2 3 0 347.04 320.01 19.86 o 3 3 0 215.26 182.97 15.21 o 4 3 0 1264.15 1221.04 56.33 o 5 3 0 601.12 543.71 31.02 o 6 3 0 49.97 49.08 9.65 o 7 3 0 295.54 302.48 20.27 o 8 3 0 35.51 32.44 11.27 o 9 3 0 11.77 35.01 14.21 o 10 3 0 441.46 489.69 44.87 o 11 3 0 0.01 2.46 18.55 o 0 4 0 5387.50 8072.45 599.13 o 1 4 0 9278.70 10556.37 776.15 o 2 4 0 105.71 84.43 11.05 o 3 4 0 1277.95 1383.69 66.28 o 4 4 0 53.56 12.81 8.78 o 5 4 0 3.17 0.59 7.99 o 6 4 0 98.32 95.71 13.42 o 7 4 0 971.66 889.22 55.88 o 8 4 0 2.71 -1.29 12.22 o 9 4 0 0.04 -1.33 16.70 o 10 4 0 368.69 449.00 51.73 o 11 4 0 141.81 130.07 24.61 o 1 5 0 1959.47 2298.43 122.74 o 2 5 0 1.67 6.14 12.67 o 3 5 0 1215.51 1213.23 68.50 o 4 5 0 919.42 986.79 48.61 o 5 5 0 289.53 267.43 28.09 o 6 5 0 2707.57 2456.36 143.36 o 7 5 0 47.66 45.58 13.96 o 8 5 0 118.01 107.77 15.94 o 9 5 0 1.40 0.21 19.14 o 10 5 0 100.49 127.11 44.42 o 11 5 0 3.61 3.56 20.58 o 0 6 0 12688.55 18838.08 1400.88 o 1 6 0 256.37 406.24 34.20 o 2 6 0 458.75 442.23 28.09 o 3 6 0 1064.45 983.67 64.97 o 4 6 0 8.08 -7.57 7.57 o 5 6 0 30.96 27.32 7.31 o 6 6 0 200.63 186.38 13.36 o 7 6 0 91.52 85.11 12.21 o 8 6 0 8.11 1.19 10.00 o 9 6 0 538.38 541.30 38.67 o 10 6 0 114.66 121.41 25.80 o 11 6 0 60.58 103.58 24.06 o 1 7 0 384.16 500.26 39.86 o 2 7 0 324.19 351.24 29.98 o 3 7 0 20.41 29.82 14.67 o 4 7 0 0.38 -9.56 10.05 o 5 7 0 31.25 26.22 8.77 o 6 7 0 1083.42 1085.22 60.46 o 7 7 0 195.69 193.70 17.25 o 8 7 0 201.73 198.79 17.75 o 9 7 0 172.57 162.20 15.91 o 10 7 0 78.61 81.35 42.88 o 0 8 0 1982.86 2751.21 209.82 o 1 8 0 928.12 1191.62 67.67 o 2 8 0 173.53 285.21 26.87 o 3 8 0 14.87 17.19 15.82 o 4 8 0 35.79 11.96 15.99 o 5 8 0 1.47 -4.56 11.19 o 6 8 0 1067.87 1020.07 57.71 o 7 8 0 646.86 667.20 39.96 o 8 8 0 8.45 0.81 15.99 o 9 8 0 87.56 102.57 18.34 o 10 8 0 0.00 10.48 22.84 o 1 9 0 2457.06 3107.09 167.49 o 2 9 0 2152.14 2758.76 148.93 o 3 9 0 143.71 134.59 20.71 o 4 9 0 58.90 57.13 18.13 o 5 9 0 2072.98 2048.46 108.80 o 6 9 0 274.30 220.49 20.02 o 7 9 0 609.02 573.32 35.38 o 8 9 0 563.14 502.28 32.72 o 9 9 0 196.12 242.81 42.11 o 10 9 0 315.21 375.29 63.27 o 0 10 0 148.54 147.64 33.08 o 1 10 0 116.28 186.47 20.08 o 2 10 0 1119.91 1343.75 77.16 o 3 10 0 7.00 10.54 19.02 o 4 10 0 698.97 754.49 55.19 o 5 10 0 415.54 382.02 49.25 o 6 10 0 1.88 -3.91 13.81 o 7 10 0 81.88 105.78 17.13 o 8 10 0 19.39 5.95 14.52 o 9 10 0 91.81 126.05 17.38 o 10 10 0 10.20 -13.85 30.00 o 1 11 0 48.95 61.34 17.23 o 2 11 0 305.88 277.51 24.31 o 3 11 0 2981.53 3497.45 217.17 o 4 11 0 929.85 1046.49 121.37 o 5 11 0 283.39 280.96 30.32 o 6 11 0 4.85 21.77 17.99 o 7 11 0 436.07 366.59 27.99 o 8 11 0 188.78 211.13 21.44 o 9 11 0 0.17 7.29 14.73 o 0 12 0 65.75 47.69 26.43 o 1 12 0 23.59 -10.66 17.65 o 2 12 0 322.04 296.83 26.33 o 3 12 0 312.62 266.96 30.20 o 4 12 0 27.06 28.01 22.31 o 5 12 0 420.68 368.70 30.37 o 6 12 0 99.16 115.15 27.70 o 7 12 0 25.95 54.45 17.60 o 8 12 0 377.37 365.67 28.35 o 9 12 0 10.86 19.62 15.82 o 1 13 0 0.22 7.98 19.25 o 2 13 0 60.61 67.72 23.78 o 3 13 0 7.28 -7.59 22.91 o 4 13 0 219.66 203.43 32.73 o 5 13 0 8.00 -23.48 23.48 o 6 13 0 45.73 63.70 17.89 o 7 13 0 0.27 -15.75 15.75 o 8 13 0 53.36 44.77 17.71 o 0 14 0 407.86 461.32 84.04 o 1 14 0 0.90 -12.31 20.80 o 2 14 0 905.41 826.21 64.65 o 3 14 0 44.28 47.67 28.91 o 4 14 0 41.67 2.01 24.25 o 5 14 0 215.74 193.36 30.17 o 6 14 0 478.84 424.91 32.08 o 7 14 0 1.63 -14.58 18.38 o 8 14 0 18.96 28.71 17.54 o 1 15 0 622.39 654.01 53.54 o 2 15 0 269.21 187.19 32.71 o 3 15 0 1.29 35.10 26.64 o 4 15 0 51.38 11.78 26.12 o 5 15 0 317.63 294.82 41.93 o 6 15 0 0.98 5.70 16.98 o 7 15 0 9.85 12.48 19.98 o 0 16 0 18.90 -7.31 51.54 o 1 16 0 0.30 -4.40 28.10 o 2 16 0 83.63 91.19 30.48 o 3 16 0 42.62 37.48 28.81 o 4 16 0 214.27 258.42 35.25 o 5 16 0 5.89 -16.24 25.86 o 6 16 0 0.00 0.64 17.50 o 1 17 0 53.16 32.75 30.31 o 2 17 0 194.67 193.39 35.04 o 3 17 0 1.06 -27.36 27.36 o 4 17 0 2.63 -9.57 24.86 o 5 17 0 39.27 15.21 28.47 o 0 18 0 60.53 90.38 61.92 o 1 18 0 64.71 117.81 43.78 o 2 18 0 529.65 606.94 94.56 o 3 18 0 138.02 121.82 28.61 o 4 18 0 130.90 105.50 28.97 o 1 19 0 261.33 183.49 49.32 o 2 19 0 8.28 26.04 42.53 o -11 1 1 123.93 166.16 32.00 o -10 1 1 54.53 44.24 11.05 o -9 1 1 102.38 102.72 12.58 o -8 1 1 4.96 -0.15 8.97 o -7 1 1 43.66 30.84 8.62 o -6 1 1 22.31 23.24 5.97 o -5 1 1 1455.88 1344.43 55.78 o -4 1 1 744.00 709.42 30.04 o -3 1 1 1345.14 1359.93 55.46 o -2 1 1 6741.92 6436.14 242.15 o -1 1 1 431.30 390.74 17.69 o 0 1 1 1377.52 1510.53 71.51 o 1 1 1 2844.57 2325.30 84.15 o 2 1 1 40.46 50.68 6.12 o 3 1 1 2229.88 2031.59 90.18 o 4 1 1 36.94 47.52 8.87 o 5 1 1 1109.00 1103.20 50.70 o 6 1 1 392.11 400.40 17.69 o 7 1 1 40.58 52.53 6.97 o 8 1 1 58.64 55.88 11.00 o 9 1 1 12.70 12.45 11.62 o 10 1 1 213.54 211.77 18.36 o 11 1 1 32.68 23.68 12.64 o -11 2 1 22.81 27.20 15.71 o -10 2 1 651.96 770.34 51.26 o -9 2 1 0.22 -10.43 12.75 o -8 2 1 2.65 -2.10 9.49 o -7 2 1 9.68 11.16 6.66 o -6 2 1 236.43 194.06 11.12 o -5 2 1 114.51 149.27 10.00 o -4 2 1 814.28 660.98 28.63 o -3 2 1 2728.20 2719.91 103.16 o -2 2 1 26436.78 25409.84 1038.59 o -1 2 1 5585.32 6027.35 282.33 o 0 2 1 296.10 565.59 31.92 o 1 2 1 7590.43 7103.08 373.32 o 2 2 1 456.51 420.46 21.05 o 3 2 1 580.88 457.97 22.95 o 4 2 1 1602.77 1520.35 78.26 o 5 2 1 473.94 385.65 20.53 o 6 2 1 557.41 564.93 28.81 o 7 2 1 438.49 460.81 27.53 o 8 2 1 38.76 40.79 18.93 o 9 2 1 12.39 8.31 10.77 o 10 2 1 3.30 6.59 15.10 o 11 2 1 126.39 141.37 24.25 o -11 3 1 96.67 147.21 51.15 o -10 3 1 246.70 269.77 25.68 o -9 3 1 130.74 189.13 28.17 o -8 3 1 1611.21 1501.16 76.22 o -7 3 1 579.98 535.84 39.75 o -6 3 1 0.44 -8.69 8.69 o -5 3 1 1899.01 1741.32 87.72 o -4 3 1 244.72 242.33 14.32 o -3 3 1 6185.83 6210.52 277.09 o -2 3 1 11299.99 11425.24 597.50 o -1 3 1 20228.67 25646.45 1334.22 o 0 3 1 296.11 387.75 27.09 o 1 3 1 3068.42 3477.51 181.44 o 2 3 1 6341.42 5593.73 339.45 o 3 3 1 1.76 -0.84 5.26 o 4 3 1 74.17 40.82 9.26 o 5 3 1 602.15 616.50 33.94 o 6 3 1 4.74 3.08 8.81 o 7 3 1 101.16 100.10 13.80 o 8 3 1 2534.86 2705.42 121.60 o 9 3 1 1.45 -11.71 11.71 o 10 3 1 291.84 352.32 28.37 o 11 3 1 76.91 137.08 58.65 o -11 4 1 22.01 9.23 18.85 o -10 4 1 163.99 133.45 23.39 o -9 4 1 553.63 550.36 49.44 o -8 4 1 831.32 826.45 46.46 o -7 4 1 244.70 209.13 19.65 o -6 4 1 13.88 4.29 9.89 o -5 4 1 101.24 98.89 9.74 o -4 4 1 3039.01 3051.69 154.82 o -3 4 1 25.02 27.14 7.25 o -2 4 1 1071.45 1134.96 61.80 o -1 4 1 420.35 432.34 32.93 o 0 4 1 534.89 791.40 45.43 o 1 4 1 470.52 656.45 38.06 o 2 4 1 589.98 567.05 32.79 o 3 4 1 223.75 175.54 13.44 o 4 4 1 131.08 139.34 9.76 o 5 4 1 309.93 350.68 17.39 o 6 4 1 95.08 90.74 13.30 o 7 4 1 601.25 588.16 33.70 o 8 4 1 7.52 19.41 12.70 o 9 4 1 60.05 69.06 16.64 o 10 4 1 83.81 103.88 23.12 o 11 4 1 4.85 18.95 20.74 o -11 5 1 9.24 7.14 20.42 o -10 5 1 162.33 203.44 28.42 o -9 5 1 266.99 304.39 25.48 o -8 5 1 158.12 121.09 17.01 o -7 5 1 581.98 519.67 35.61 o -6 5 1 569.37 564.09 38.42 o -5 5 1 12.23 3.40 7.47 o -4 5 1 267.46 305.58 16.06 o -3 5 1 1869.83 1848.77 99.56 o -2 5 1 712.91 971.10 79.00 o -1 5 1 870.14 1129.66 62.68 o 0 5 1 760.11 1094.65 61.54 o 1 5 1 137.39 122.27 13.57 o 2 5 1 151.12 133.52 16.09 o 3 5 1 1417.75 1426.66 77.92 o 4 5 1 685.64 649.76 36.95 o 5 5 1 100.54 128.78 11.25 o 6 5 1 33.96 27.04 9.05 o 7 5 1 516.52 454.89 27.23 o 8 5 1 174.82 190.99 15.64 o 9 5 1 77.60 93.86 14.72 o 10 5 1 72.66 85.33 23.64 o 11 5 1 5.21 -6.95 30.38 o -11 6 1 13.52 25.96 21.01 o -10 6 1 132.95 187.31 57.12 o -9 6 1 8.13 -1.05 14.77 o -8 6 1 491.01 539.91 42.22 o -7 6 1 239.95 261.32 23.36 o -6 6 1 842.81 795.23 39.19 o -5 6 1 525.03 456.70 22.72 o -4 6 1 40.10 26.58 8.74 o -3 6 1 2.28 11.24 9.96 o -2 6 1 0.02 7.77 9.91 o -1 6 1 2135.54 3076.63 204.49 o 0 6 1 206.10 283.58 45.61 o 1 6 1 540.45 824.60 55.69 o 2 6 1 2.50 5.58 13.96 o 3 6 1 513.64 587.79 42.04 o 4 6 1 128.57 106.42 10.17 o 5 6 1 297.38 305.02 18.17 o 6 6 1 400.83 376.91 24.62 o 7 6 1 1759.77 1704.82 89.64 o 8 6 1 5.24 -5.55 10.60 o 9 6 1 78.23 124.90 19.83 o 10 6 1 10.13 -21.07 21.07 o -11 7 1 125.48 149.88 29.81 o -10 7 1 80.09 63.46 24.07 o -9 7 1 93.34 102.65 13.49 o -8 7 1 138.86 175.88 17.93 o -7 7 1 235.21 273.72 24.37 o -6 7 1 297.50 311.19 21.96 o -5 7 1 2259.09 2165.12 92.40 o -4 7 1 699.75 578.98 35.06 o -3 7 1 1257.68 1294.70 99.65 o -2 7 1 2009.61 2426.11 191.25 o -1 7 1 676.94 793.64 47.58 o 0 7 1 780.38 1024.04 59.37 o 1 7 1 83.69 132.73 18.11 o 2 7 1 350.48 432.21 27.97 o 3 7 1 1588.46 1605.39 155.66 o 4 7 1 2114.56 2054.16 129.01 o 5 7 1 21.78 19.83 8.62 o 6 7 1 621.45 645.56 38.45 o 7 7 1 87.61 92.21 14.00 o 8 7 1 11.73 -1.28 11.17 o 9 7 1 31.42 11.21 11.83 o 10 7 1 32.58 36.92 23.16 o -10 8 1 18.97 -19.55 21.59 o -9 8 1 156.59 183.44 19.65 o -8 8 1 222.68 236.88 27.69 o -7 8 1 9.17 -6.24 12.05 o -6 8 1 3.10 6.12 12.43 o -5 8 1 69.47 80.88 12.78 o -4 8 1 1624.39 1638.21 122.96 o -3 8 1 236.99 257.49 26.34 o -2 8 1 961.12 979.00 57.30 o -1 8 1 1835.39 2269.83 123.26 o 0 8 1 1123.68 1676.71 92.55 o 1 8 1 2589.80 3707.08 198.07 o 2 8 1 665.37 814.67 48.94 o 3 8 1 77.65 69.42 17.39 o 4 8 1 527.96 568.08 47.68 o 5 8 1 1751.09 1769.25 95.23 o 6 8 1 692.04 636.03 38.81 o 7 8 1 62.94 81.54 14.88 o 8 8 1 57.35 79.07 14.10 o 9 8 1 47.93 36.04 13.06 o 10 8 1 26.60 -2.69 22.71 o -10 9 1 8.02 17.69 23.36 o -9 9 1 78.46 105.46 15.98 o -8 9 1 4.28 -3.84 13.25 o -7 9 1 1186.37 1160.56 64.09 o -6 9 1 581.80 544.80 35.14 o -5 9 1 30.66 -6.04 14.64 o -4 9 1 1.32 -0.77 20.40 o -3 9 1 128.78 126.02 14.85 o -2 9 1 283.60 334.49 25.43 o -1 9 1 119.88 153.95 17.84 o 0 9 1 0.32 2.90 21.43 o 1 9 1 33.98 37.33 14.72 o 2 9 1 840.16 1023.80 60.19 o 3 9 1 247.62 290.49 34.84 o 4 9 1 292.27 262.06 26.93 o 5 9 1 1298.52 1301.32 77.66 o 6 9 1 1.62 -13.59 13.59 o 7 9 1 705.76 813.66 48.21 o 8 9 1 335.86 364.63 26.00 o 9 9 1 288.16 260.22 21.69 o 10 9 1 0.38 38.02 24.19 o -10 10 1 7.69 4.07 19.29 o -9 10 1 1.49 3.22 14.11 o -8 10 1 2.31 -1.90 14.21 o -7 10 1 26.94 29.92 16.65 o -6 10 1 0.27 -0.77 13.95 o -5 10 1 52.24 34.46 16.73 o -4 10 1 74.62 48.16 19.67 o -3 10 1 358.81 379.42 27.50 o -2 10 1 402.95 487.48 33.58 o -1 10 1 39.45 83.19 16.94 o 0 10 1 9.61 6.58 15.22 o 1 10 1 87.14 122.37 29.50 o 2 10 1 283.31 335.75 26.14 o 3 10 1 1073.81 1127.79 91.95 o 4 10 1 261.69 227.10 31.95 o 5 10 1 590.31 556.08 54.13 o 6 10 1 241.35 239.90 22.06 o 7 10 1 39.27 54.34 16.38 o 8 10 1 84.97 70.97 16.30 o 9 10 1 0.19 -14.05 14.05 o -9 11 1 438.03 514.17 45.30 o -8 11 1 1.62 -15.15 15.15 o -7 11 1 575.34 518.09 34.21 o -6 11 1 9.68 29.67 15.40 o -5 11 1 39.21 48.71 17.76 o -4 11 1 567.49 575.78 45.30 o -3 11 1 1814.82 1812.12 158.97 o -2 11 1 200.22 158.22 19.63 o -1 11 1 6.92 11.50 16.70 o 0 11 1 312.11 364.47 30.31 o 1 11 1 56.58 52.90 17.24 o 2 11 1 1491.33 1667.61 94.04 o 3 11 1 3.53 -24.71 24.71 o 4 11 1 863.71 830.74 82.96 o 5 11 1 321.88 361.29 33.81 o 6 11 1 445.05 439.45 30.67 o 7 11 1 105.57 74.47 17.22 o 8 11 1 91.86 135.77 23.82 o 9 11 1 1.04 -10.90 15.19 o -9 12 1 0.00 9.94 16.21 o -8 12 1 644.46 595.72 38.66 o -7 12 1 12.92 28.73 16.24 o -6 12 1 186.99 147.30 19.52 o -5 12 1 319.42 329.55 28.40 o -4 12 1 139.71 132.79 25.08 o -3 12 1 85.61 50.53 22.91 o -2 12 1 1074.62 1158.53 70.03 o -1 12 1 11.01 14.25 17.88 o 0 12 1 190.00 218.47 24.39 o 1 12 1 123.71 163.15 22.93 o 2 12 1 548.91 516.63 36.27 o 3 12 1 2019.70 2183.08 239.23 o 4 12 1 305.40 257.79 30.63 o 5 12 1 63.86 55.48 22.97 o 6 12 1 2.54 1.90 15.76 o 7 12 1 789.19 791.63 48.29 o 8 12 1 16.07 -4.01 15.74 o 9 12 1 85.25 119.41 20.70 o -8 13 1 15.21 11.16 21.26 o -7 13 1 491.37 466.05 33.25 o -6 13 1 55.50 71.75 17.36 o -5 13 1 825.11 800.26 71.76 o -4 13 1 2.22 -2.28 22.55 o -3 13 1 479.59 552.31 46.14 o -2 13 1 650.24 755.73 57.74 o -1 13 1 78.74 53.92 20.30 o 0 13 1 2.23 -14.16 18.90 o 1 13 1 348.20 343.72 29.59 o 2 13 1 85.43 94.16 24.44 o 3 13 1 51.45 54.76 23.51 o 4 13 1 397.86 430.48 56.64 o 5 13 1 0.20 -25.32 31.71 o 6 13 1 349.55 355.59 28.76 o 7 13 1 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