#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/81/2208115.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_2208115_Fobs loop_ _publ_author_name 'Maurin, Jan K.' 'Lis, Tadeusz' 'Zawadzka, Anna' 'Czarnocki, Zbigniew' _publ_section_title ; The crystal structure of strychnidine succinate shows similar self-assembly to strychnine salts ; _journal_coeditor_code LH6569 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o694 _journal_page_last o696 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.4870 _cell_length_b 8.3140 _cell_length_c 39.1650 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.8269 _[local]_cod_data_source_file lh6569Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Zc84 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.25 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 940.04 808.41 15.94 o 4 0 0 642.10 737.09 14.63 o 6 0 0 25.37 24.01 9.46 o 1 1 0 1133.28 1020.03 13.87 o 2 1 0 787.48 722.04 9.60 o 3 1 0 621.98 555.70 14.75 o 4 1 0 1375.93 1448.94 14.53 o 5 1 0 2.44 4.92 5.94 o 6 1 0 242.50 245.32 13.26 o 7 1 0 75.32 66.63 12.66 o 0 2 0 7542.96 6926.47 36.92 o 1 2 0 3173.32 2799.51 26.11 o 2 2 0 7.59 5.10 4.89 o 3 2 0 68.31 83.57 6.21 o 4 2 0 109.65 104.55 8.38 o 5 2 0 47.62 45.68 10.84 o 6 2 0 258.29 261.53 13.21 o 7 2 0 42.72 37.82 12.46 o 1 3 0 1791.36 1734.33 22.34 o 2 3 0 43.17 41.24 8.23 o 3 3 0 23.45 21.40 5.27 o 4 3 0 2.36 11.48 4.96 o 5 3 0 278.87 290.10 15.06 o 6 3 0 850.44 836.13 15.44 o 7 3 0 13.34 17.87 10.34 o 0 4 0 845.54 763.78 14.38 o 1 4 0 2407.39 2403.30 32.86 o 2 4 0 636.75 605.77 8.83 o 3 4 0 855.05 797.61 11.61 o 4 4 0 971.43 950.69 19.51 o 5 4 0 0.39 7.46 6.20 o 6 4 0 111.21 107.16 10.54 o 7 4 0 179.32 167.48 11.17 o 1 5 0 229.44 251.98 10.05 o 2 5 0 671.30 705.13 16.71 o 3 5 0 3.86 5.01 7.49 o 4 5 0 1.51 11.46 7.07 o 5 5 0 19.63 18.55 8.35 o 6 5 0 326.81 237.09 18.23 o 0 6 0 407.05 385.91 28.22 o 1 6 0 114.79 109.13 13.55 o 2 6 0 2.01 6.47 6.51 o 3 6 0 105.31 120.39 18.45 o 4 6 0 88.14 94.32 20.19 o 5 6 0 322.10 252.23 23.44 o 1 7 0 7.46 9.28 6.96 o 2 7 0 293.80 279.14 15.43 o 3 7 0 537.81 505.83 26.45 o 4 7 0 135.44 105.20 29.12 o 0 8 0 91.70 94.09 15.43 o 1 8 0 50.30 29.07 6.54 o 2 8 0 39.66 34.09 10.49 o 3 8 0 18.04 24.10 12.94 o 1 9 0 382.25 354.97 14.18 o 1 0 1 5175.20 4923.23 51.00 o 2 0 1 1085.80 918.37 14.57 o 3 0 1 1476.98 1368.10 17.42 o 4 0 1 40.76 36.84 5.16 o 5 0 1 0.06 5.78 4.28 o 6 0 1 518.26 539.38 14.88 o 7 0 1 8.23 12.71 10.20 o -7 1 1 85.67 75.37 11.67 o -6 1 1 141.17 136.92 11.94 o -5 1 1 556.25 595.25 14.20 o -4 1 1 16.06 18.90 4.54 o -3 1 1 1383.17 1343.98 17.48 o -2 1 1 25.13 18.71 3.75 o -1 1 1 7697.57 7477.20 86.35 o 0 1 1 4123.00 3893.31 42.05 o 1 1 1 7682.31 7649.76 71.65 o 2 1 1 25.17 19.56 3.52 o 3 1 1 1393.16 1342.94 20.10 o 4 1 1 16.25 19.33 5.15 o 5 1 1 556.26 586.21 13.95 o 6 1 1 142.12 136.89 11.09 o 7 1 1 82.92 76.89 11.10 o -7 2 1 98.15 99.93 15.62 o -6 2 1 334.57 333.01 13.48 o -5 2 1 88.88 102.25 11.63 o -4 2 1 110.23 100.72 8.93 o -3 2 1 1719.31 1807.63 16.23 o -2 2 1 1434.99 1372.62 18.87 o -1 2 1 2550.13 2404.80 34.17 o 0 2 1 710.42 705.91 10.73 o 1 2 1 2526.71 2369.40 34.83 o 2 2 1 1428.22 1380.61 24.45 o 3 2 1 1723.03 1822.28 17.25 o 4 2 1 109.81 94.73 8.09 o 5 2 1 89.11 110.93 12.09 o 6 2 1 336.58 333.47 13.37 o 7 2 1 97.62 90.93 15.36 o -7 3 1 113.53 103.80 12.85 o -6 3 1 73.67 74.44 9.05 o -5 3 1 159.08 173.78 13.53 o -4 3 1 470.61 486.03 13.49 o -3 3 1 5.60 9.54 3.77 o -2 3 1 1377.10 1313.97 35.40 o -1 3 1 942.29 941.28 10.57 o 0 3 1 330.62 322.92 7.77 o 1 3 1 938.79 943.36 15.31 o 2 3 1 1377.34 1332.84 42.13 o 3 3 1 5.54 11.07 4.51 o 4 3 1 468.03 475.85 13.23 o 5 3 1 157.91 171.76 13.94 o 6 3 1 74.12 78.49 9.63 o 7 3 1 110.41 94.27 13.17 o -7 4 1 1.86 4.57 6.63 o -6 4 1 70.61 66.59 9.40 o -5 4 1 563.34 545.10 14.68 o -4 4 1 591.70 616.58 17.20 o -3 4 1 292.07 292.20 8.90 o -2 4 1 1423.42 1471.38 21.20 o -1 4 1 1045.11 1029.72 14.97 o 0 4 1 5.52 10.65 4.39 o 1 4 1 1039.97 1043.40 15.44 o 2 4 1 1429.62 1484.88 17.18 o 3 4 1 292.50 301.22 9.34 o 4 4 1 594.39 611.91 17.01 o 5 4 1 561.34 545.32 15.45 o 6 4 1 69.09 60.39 8.27 o 7 4 1 1.88 5.66 5.74 o -6 5 1 132.35 110.75 13.11 o -5 5 1 298.61 295.31 15.46 o -4 5 1 325.81 356.26 15.47 o -3 5 1 183.73 168.71 11.30 o -2 5 1 21.68 15.17 5.91 o -1 5 1 480.43 498.36 11.94 o 0 5 1 171.19 163.97 10.30 o 1 5 1 481.39 490.52 13.44 o 2 5 1 21.55 17.65 6.03 o 3 5 1 184.71 174.92 10.22 o 4 5 1 325.85 345.18 15.64 o 5 5 1 301.16 295.21 14.07 o 6 5 1 134.67 121.17 17.77 o -5 6 1 19.01 15.58 16.66 o -4 6 1 781.90 794.61 37.98 o -3 6 1 274.85 308.06 16.65 o -2 6 1 312.53 332.91 13.46 o -1 6 1 46.24 44.60 12.93 o 0 6 1 37.31 41.76 12.01 o 1 6 1 46.18 45.32 14.98 o 2 6 1 313.82 319.18 14.42 o 3 6 1 275.62 309.60 33.53 o 4 6 1 783.31 795.19 34.28 o 5 6 1 18.61 11.93 12.97 o -4 7 1 103.31 76.58 25.06 o -3 7 1 299.43 328.45 25.82 o -2 7 1 33.54 28.63 9.87 o -1 7 1 156.32 159.47 16.67 o 0 7 1 70.29 99.38 13.10 o 1 7 1 156.50 168.77 13.88 o 2 7 1 33.16 23.83 8.12 o 3 7 1 296.90 288.47 24.36 o 4 7 1 103.17 50.04 24.24 o -3 8 1 30.49 16.12 12.39 o -2 8 1 33.45 22.33 8.78 o -1 8 1 368.31 380.06 14.49 o 0 8 1 297.92 345.41 13.23 o 1 8 1 367.32 379.24 13.41 o 2 8 1 33.07 30.24 8.95 o 3 8 1 30.63 50.13 26.31 o -1 9 1 226.97 197.54 22.33 o 0 9 1 66.73 49.15 8.97 o 1 9 1 229.40 250.49 13.98 o 1 0 2 12230.30 12591.29 99.74 o 2 0 2 89.01 77.15 5.48 o 3 0 2 932.61 953.94 15.28 o 4 0 2 108.07 103.17 7.30 o 5 0 2 217.38 201.30 9.58 o 6 0 2 22.58 17.62 6.85 o 7 0 2 76.14 77.17 11.39 o -7 1 2 5.36 9.03 8.36 o -6 1 2 291.22 262.89 12.61 o -5 1 2 354.87 356.62 14.21 o -4 1 2 565.28 577.61 10.62 o -3 1 2 249.95 238.03 10.56 o -2 1 2 2004.53 1827.02 14.76 o -1 1 2 2570.48 2297.14 16.33 o 0 1 2 170.95 167.81 3.80 o 1 1 2 2575.88 2326.00 27.75 o 2 1 2 2007.73 1844.05 23.59 o 3 1 2 253.66 255.13 11.81 o 4 1 2 568.33 586.23 11.45 o 5 1 2 357.17 368.93 13.25 o 6 1 2 288.26 272.03 14.22 o 7 1 2 5.45 11.83 8.38 o -7 2 2 167.76 161.28 14.22 o -6 2 2 39.51 46.79 8.34 o -5 2 2 51.13 47.06 11.82 o -4 2 2 92.45 91.90 8.31 o -3 2 2 743.79 790.54 12.72 o -2 2 2 2618.27 2442.02 23.50 o -1 2 2 18117.71 19670.40 429.00 o 0 2 2 20389.59 21460.76 321.44 o 1 2 2 18100.16 19577.78 361.74 o 2 2 2 2627.55 2501.77 24.09 o 3 2 2 742.51 798.77 11.00 o 4 2 2 90.13 95.20 8.34 o 5 2 2 50.14 44.90 10.80 o 6 2 2 39.41 49.85 9.81 o 7 2 2 166.84 170.95 17.22 o -7 3 2 12.37 11.16 9.58 o -6 3 2 341.17 353.79 13.94 o -5 3 2 338.89 386.40 15.73 o -4 3 2 869.57 905.61 19.49 o -3 3 2 138.79 163.53 6.50 o -2 3 2 118.80 108.68 8.20 o -1 3 2 1155.73 1141.85 10.42 o 0 3 2 3005.81 2723.98 24.80 o 1 3 2 1147.65 1128.84 11.38 o 2 3 2 118.73 102.66 11.42 o 3 3 2 137.13 158.38 6.64 o 4 3 2 872.84 910.00 18.86 o 5 3 2 338.07 381.90 15.88 o 6 3 2 337.99 346.09 13.45 o 7 3 2 11.87 12.16 9.32 o -7 4 2 196.45 179.90 14.57 o -6 4 2 60.24 59.21 8.17 o -5 4 2 73.58 74.10 11.03 o -4 4 2 156.83 158.07 12.62 o -3 4 2 149.65 138.01 7.47 o -2 4 2 74.02 74.93 5.51 o -1 4 2 2298.21 2303.16 35.91 o 0 4 2 2040.52 2015.99 18.56 o 1 4 2 2299.43 2294.24 24.24 o 2 4 2 73.25 84.35 5.45 o 3 4 2 153.40 144.52 9.03 o 4 4 2 156.91 160.03 12.09 o 5 4 2 74.63 70.53 9.62 o 6 4 2 60.12 52.01 8.17 o 7 4 2 198.40 187.27 11.19 o -6 5 2 221.92 170.38 18.21 o -5 5 2 1.54 11.80 8.88 o -4 5 2 302.26 307.20 14.29 o -3 5 2 240.44 247.69 11.45 o -2 5 2 579.22 595.58 12.62 o -1 5 2 4.60 12.58 5.65 o 0 5 2 416.77 443.36 13.79 o 1 5 2 4.58 13.56 5.85 o 2 5 2 583.40 620.87 11.92 o 3 5 2 240.23 245.44 10.64 o 4 5 2 303.57 325.31 15.68 o 5 5 2 1.75 11.51 6.29 o 6 5 2 219.87 187.82 29.74 o -5 6 2 110.42 105.32 21.91 o -4 6 2 119.59 115.13 17.37 o -3 6 2 34.92 37.87 10.89 o -2 6 2 254.87 246.24 14.31 o -1 6 2 448.07 460.54 17.62 o 0 6 2 707.00 846.32 46.92 o 1 6 2 447.03 440.32 17.59 o 2 6 2 254.62 250.28 12.87 o 3 6 2 34.37 31.10 11.10 o 4 6 2 118.75 120.49 18.98 o 5 6 2 106.88 94.03 15.40 o 6 6 2 6.24 3.11 5.49 o -4 7 2 110.43 103.58 36.28 o -3 7 2 321.75 304.89 25.06 o -2 7 2 179.56 176.66 12.74 o -1 7 2 135.43 160.86 17.37 o 0 7 2 201.88 185.30 12.36 o 1 7 2 136.23 156.53 13.45 o 2 7 2 176.89 180.20 14.56 o 3 7 2 322.67 300.87 18.51 o 4 7 2 110.80 92.13 24.01 o -3 8 2 162.73 134.39 33.86 o -2 8 2 170.81 155.74 14.18 o -1 8 2 114.86 101.11 12.11 o 0 8 2 69.41 64.18 8.75 o 1 8 2 114.48 104.50 10.59 o 2 8 2 169.77 150.27 10.47 o 3 8 2 163.49 163.45 28.03 o -1 9 2 89.62 74.64 11.36 o 0 9 2 626.40 648.99 14.40 o 1 9 2 90.24 75.22 11.54 o 1 0 3 3264.58 3039.81 29.29 o 2 0 3 2340.90 2323.41 17.38 o 3 0 3 2108.39 2017.53 20.93 o 4 0 3 171.41 197.52 7.80 o 5 0 3 10.50 19.64 5.85 o 6 0 3 150.19 155.05 11.89 o 7 0 3 141.58 117.55 12.53 o -7 1 3 147.05 141.54 19.36 o -6 1 3 221.43 213.00 12.84 o -5 1 3 29.23 43.64 10.79 o -4 1 3 690.00 720.40 11.78 o -3 1 3 499.36 488.58 12.41 o -2 1 3 1711.44 1632.00 15.18 o -1 1 3 7022.65 6954.17 64.10 o 0 1 3 2330.47 2079.26 28.46 o 1 1 3 7030.26 7075.33 74.45 o 2 1 3 1710.21 1674.37 21.50 o 3 1 3 498.64 515.18 17.36 o 4 1 3 689.96 728.19 11.88 o 5 1 3 28.87 36.27 8.11 o 6 1 3 220.32 211.76 13.28 o 7 1 3 142.79 152.58 14.51 o -7 2 3 251.76 243.07 17.63 o -6 2 3 241.92 259.92 12.90 o -5 2 3 60.92 55.72 9.72 o -4 2 3 16.42 13.93 5.51 o -3 2 3 1113.36 1212.50 13.36 o -2 2 3 316.87 281.68 9.79 o -1 2 3 4204.85 3988.47 52.06 o 0 2 3 484.22 387.54 10.62 o 1 2 3 4214.01 3958.69 68.41 o 2 2 3 319.59 281.08 12.98 o 3 2 3 1114.99 1230.01 14.09 o 4 2 3 16.08 18.00 6.14 o 5 2 3 60.73 72.19 11.50 o 6 2 3 243.34 281.09 13.83 o 7 2 3 253.74 258.82 17.57 o -7 3 3 116.53 108.28 14.34 o -6 3 3 409.91 404.91 14.11 o -5 3 3 264.15 285.59 15.18 o -4 3 3 153.23 142.53 9.91 o -3 3 3 842.72 881.20 11.84 o -2 3 3 302.62 288.74 9.21 o -1 3 3 324.50 297.18 7.57 o 0 3 3 984.14 897.62 11.40 o 1 3 3 325.14 302.62 7.43 o 2 3 3 298.86 289.59 12.84 o 3 3 3 841.25 884.41 11.22 o 4 3 3 152.56 157.13 12.27 o 5 3 3 261.46 279.92 14.81 o 6 3 3 405.10 398.58 13.07 o 7 3 3 114.25 106.64 12.52 o -7 4 3 37.19 33.37 14.21 o -6 4 3 35.88 33.64 8.71 o -5 4 3 306.78 323.48 14.51 o -4 4 3 669.94 739.16 20.28 o -3 4 3 572.05 602.67 9.91 o -2 4 3 94.05 109.36 6.31 o -1 4 3 487.14 447.24 9.80 o 0 4 3 56.84 60.12 6.17 o 1 4 3 480.98 435.84 10.11 o 2 4 3 94.65 105.92 5.33 o 3 4 3 577.91 600.47 12.84 o 4 4 3 671.11 742.04 18.30 o 5 4 3 306.89 319.96 12.50 o 6 4 3 36.61 36.37 8.55 o 7 4 3 37.40 42.87 8.86 o -5 5 3 143.72 130.48 12.30 o -4 5 3 429.33 428.20 15.85 o -3 5 3 363.97 370.75 12.24 o -2 5 3 402.25 367.99 10.87 o -1 5 3 268.70 286.39 10.66 o 0 5 3 15.32 13.08 6.13 o 1 5 3 269.60 264.49 10.37 o 2 5 3 404.51 369.04 11.00 o 3 5 3 366.04 359.09 10.24 o 4 5 3 427.87 409.70 16.42 o 5 5 3 141.67 131.35 11.92 o 6 5 3 49.05 43.41 13.03 o -5 6 3 103.32 75.34 17.67 o -4 6 3 45.16 36.63 15.32 o -3 6 3 76.24 67.27 11.34 o -2 6 3 201.18 217.98 13.74 o -1 6 3 46.44 39.15 12.18 o 0 6 3 80.10 73.43 14.21 o 1 6 3 47.09 45.80 9.27 o 2 6 3 203.38 212.84 13.80 o 3 6 3 75.66 60.48 12.71 o 4 6 3 44.94 34.81 15.58 o 5 6 3 103.84 82.59 14.41 o 6 6 3 59.03 38.72 11.08 o -4 7 3 3.48 14.52 25.41 o -3 7 3 113.23 111.56 16.35 o -2 7 3 249.62 246.14 16.26 o -1 7 3 81.20 71.23 10.88 o 0 7 3 1.63 11.57 6.87 o 1 7 3 81.35 83.58 12.14 o 2 7 3 249.64 251.32 16.70 o 3 7 3 112.24 89.57 13.17 o 4 7 3 3.24 21.83 23.57 o -3 8 3 117.51 130.35 21.80 o -2 8 3 62.86 72.15 12.50 o -1 8 3 117.84 115.04 11.80 o 0 8 3 549.35 467.06 14.77 o 1 8 3 115.35 114.73 12.83 o 2 8 3 64.12 55.14 7.77 o 3 8 3 117.89 141.34 25.17 o -1 9 3 113.81 105.30 13.82 o 0 9 3 348.99 385.82 11.75 o 1 9 3 114.70 113.49 18.61 o 0 0 4 8477.10 8875.69 96.73 o 1 0 4 10617.27 10878.36 159.09 o 2 0 4 118.91 123.09 5.72 o 3 0 4 533.96 563.92 12.03 o 4 0 4 466.26 489.37 9.66 o 5 0 4 5.67 8.76 6.40 o 6 0 4 44.07 39.40 9.17 o 7 0 4 21.72 24.26 9.85 o -7 1 4 147.81 155.14 14.69 o -6 1 4 673.01 701.23 14.51 o -5 1 4 77.96 74.32 10.86 o -4 1 4 861.67 879.88 13.62 o -3 1 4 1465.69 1488.74 21.28 o -2 1 4 415.95 395.48 8.71 o -1 1 4 4088.83 3660.42 30.46 o 0 1 4 327.44 276.10 7.23 o 1 1 4 4085.00 3695.54 62.99 o 2 1 4 420.05 403.58 6.94 o 3 1 4 1461.19 1512.34 25.11 o 4 1 4 860.20 905.47 13.26 o 5 1 4 75.96 74.40 9.56 o 6 1 4 670.39 709.47 17.19 o 7 1 4 147.46 154.62 13.70 o -7 2 4 598.95 556.70 19.69 o -6 2 4 174.59 173.45 12.55 o -5 2 4 69.81 72.87 11.28 o -4 2 4 328.31 344.33 10.82 o -3 2 4 1836.36 1899.62 17.62 o -2 2 4 1652.11 1517.51 16.96 o -1 2 4 2180.47 1976.50 26.60 o 0 2 4 25042.24 27855.76 523.88 o 1 2 4 2183.29 1958.28 37.62 o 2 2 4 1654.84 1496.46 34.78 o 3 2 4 1832.52 1880.36 20.15 o 4 2 4 329.74 343.48 11.69 o 5 2 4 67.64 67.61 10.59 o 6 2 4 176.25 187.48 14.25 o 7 2 4 598.93 569.72 20.48 o -7 3 4 21.53 19.44 9.71 o -6 3 4 281.10 270.79 12.69 o -5 3 4 352.26 369.73 15.85 o -4 3 4 210.03 201.44 11.64 o -3 3 4 706.90 750.38 9.63 o -2 3 4 3116.40 3043.84 73.25 o -1 3 4 1959.63 1931.21 32.41 o 0 3 4 177.15 173.80 6.33 o 1 3 4 1963.85 1944.69 14.96 o 2 3 4 3134.67 3084.16 124.18 o 3 3 4 711.26 757.27 10.94 o 4 3 4 209.23 192.29 11.56 o 5 3 4 350.87 358.66 13.09 o 6 3 4 281.95 283.00 12.58 o 7 3 4 21.95 22.51 10.28 o -7 4 4 198.35 157.91 13.94 o -6 4 4 26.50 18.16 9.36 o -5 4 4 619.36 591.21 16.00 o -4 4 4 314.52 320.23 14.57 o -3 4 4 595.74 613.62 10.80 o -2 4 4 507.17 504.92 9.15 o -1 4 4 139.82 136.00 7.13 o 0 4 4 579.95 574.76 9.11 o 1 4 4 138.64 131.43 7.44 o 2 4 4 508.12 509.11 7.76 o 3 4 4 588.96 610.28 11.60 o 4 4 4 311.04 323.89 15.13 o 5 4 4 615.72 608.32 14.87 o 6 4 4 25.80 19.25 7.15 o 7 4 4 200.39 189.88 11.96 o -5 5 4 95.32 95.71 12.65 o -4 5 4 37.10 30.28 9.53 o -3 5 4 45.86 53.39 8.09 o -2 5 4 102.46 105.64 8.67 o -1 5 4 611.77 706.19 13.81 o 0 5 4 564.52 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