#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202313.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_2202313_Fobs loop_ _publ_author_name 'Bremm, Stephan' 'Meyer, Gerd' _publ_section_title ; Triamminetrichloroindium(III), [InCl~3~(NH~3~)~3~] ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i110 _journal_page_last i111 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.139 _cell_angle_beta 86.681 _cell_angle_gamma 85.256 _cell_length_a 5.8652 _cell_length_b 6.8130 _cell_length_c 9.7938 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file bt6243Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DINP1A' _shelx_refln_list_code 4 _shelx_f_calc_maximum 138.04 _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, -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 1 0 0 11.36 16.61 16.43 o 2 0 0 482.21 526.15 17.79 o 3 0 0 160.24 138.79 11.43 o 4 0 0 7999.78 7567.06 34.35 o 5 0 0 211.21 196.67 9.04 o 6 0 0 233.13 246.86 8.75 o 7 0 0 90.85 85.45 7.32 o -7 1 0 440.80 386.92 10.51 o -6 1 0 8.31 10.46 6.91 o -5 1 0 1629.27 1611.07 15.80 o -4 1 0 21.71 31.77 15.28 o -3 1 0 3030.51 2928.48 22.89 o 2 1 0 266.80 269.72 21.62 o 3 1 0 3205.77 3219.02 47.16 o 4 1 0 261.45 284.62 16.39 o 5 1 0 1890.80 2059.29 19.79 o 6 1 0 94.48 98.97 7.91 o 7 1 0 362.31 381.06 11.88 o -6 2 0 914.37 914.33 12.57 o -5 2 0 1.33 2.37 10.28 o -4 2 0 1313.90 1325.23 15.08 o 1 2 0 176.29 163.03 13.62 o 2 2 0 8179.76 8181.40 34.07 o 3 2 0 223.93 194.68 9.80 o 4 2 0 1331.96 1428.25 56.07 o 5 2 0 99.18 102.80 8.20 o 6 2 0 1098.68 1224.39 16.20 o 7 2 0 56.04 55.36 9.59 o -6 3 0 161.88 159.62 10.39 o -5 3 0 2138.93 2337.86 19.21 o 0 3 0 1042.79 1013.96 18.47 o 1 3 0 6420.65 5719.91 205.43 o 2 3 0 547.67 505.12 11.62 o 3 3 0 998.09 1043.01 13.30 o 4 3 0 188.86 191.29 8.10 o 5 3 0 2662.38 2789.78 108.68 o 6 3 0 13.41 18.58 6.73 o -6 4 0 344.41 288.56 9.29 o -5 4 0 5.22 0.51 6.68 o 0 4 0 8475.89 8412.10 39.59 o 1 4 0 27.95 19.55 11.22 o 2 4 0 525.15 502.53 23.58 o 3 4 0 44.72 51.81 8.81 o 4 4 0 3077.62 3170.01 20.14 o 5 4 0 118.49 124.10 6.72 o 6 4 0 305.70 325.06 9.93 o -5 5 0 515.10 445.42 10.00 o 0 5 0 74.06 75.79 9.52 o 1 5 0 1739.63 1622.10 18.48 o 2 5 0 16.38 25.58 8.64 o 3 5 0 2120.01 2071.68 96.42 o 4 5 0 6.03 3.80 5.18 o 5 5 0 435.44 439.74 8.64 o 6 5 0 5.32 7.44 4.45 o -1 6 0 2.66 -4.05 7.66 o 0 6 0 3169.49 3170.52 22.77 o 1 6 0 4.13 9.52 10.56 o 2 6 0 470.40 451.74 13.79 o 3 6 0 1.88 0.11 10.17 o 4 6 0 1277.93 1299.15 16.27 o 5 6 0 6.32 6.17 4.51 o -1 7 0 944.96 975.48 13.38 o 0 7 0 203.41 211.75 8.88 o 1 7 0 1310.41 1452.40 16.45 o 2 7 0 143.89 142.85 11.26 o 3 7 0 247.55 263.77 9.71 o 4 7 0 106.21 107.18 8.13 o -1 8 0 23.91 18.60 9.47 o 0 8 0 441.67 405.16 11.09 o 1 8 0 42.44 40.41 7.15 o 2 8 0 639.02 560.55 13.28 o -2 -8 1 9.44 7.13 9.35 o -1 -8 1 391.43 393.48 12.71 o 0 -8 1 8.74 10.09 6.55 o 1 -8 1 766.07 705.72 13.38 o -4 -7 1 404.09 416.78 14.07 o -3 -7 1 7.40 2.68 9.34 o -2 -7 1 948.18 1008.50 17.58 o -1 -7 1 14.50 16.47 7.10 o 0 -7 1 808.75 826.52 15.31 o 1 -7 1 48.81 48.42 7.48 o -5 -6 1 183.57 166.59 8.12 o -4 -6 1 142.41 150.49 11.47 o -3 -6 1 2573.89 2672.46 26.84 o -2 -6 1 87.04 90.54 10.98 o -1 -6 1 115.18 123.95 11.34 o 0 -6 1 70.59 67.57 8.15 o -6 -5 1 215.00 188.01 9.92 o -5 -5 1 3.28 2.21 6.57 o -4 -5 1 1800.00 1754.57 56.51 o -3 -5 1 98.23 98.95 7.03 o -2 -5 1 1119.86 996.52 16.50 o -1 -5 1 225.84 189.76 13.75 o 0 -5 1 2327.78 2259.35 21.37 o 4 -5 1 456.10 451.63 9.79 o 5 -5 1 133.65 118.98 7.48 o -6 -4 1 54.26 53.35 7.36 o -5 -4 1 1382.31 1456.97 19.49 o -4 -4 1 100.28 99.30 6.02 o -3 -4 1 929.80 938.77 13.45 o -2 -4 1 230.92 215.46 9.23 o -1 -4 1 5691.25 5044.50 38.74 o 4 -4 1 0.00 -0.15 10.02 o 5 -4 1 445.52 438.29 9.84 o 6 -4 1 2.12 2.09 6.22 o -6 -3 1 294.80 297.81 9.89 o -5 -3 1 204.46 222.51 9.32 o -4 -3 1 3061.07 3024.91 54.34 o -3 -3 1 429.73 453.59 10.39 o -2 -3 1 2168.20 2098.86 31.39 o -1 -3 1 297.20 261.55 18.29 o 4 -3 1 1086.53 1073.82 13.54 o 5 -3 1 1.24 1.68 7.18 o 6 -3 1 834.35 762.11 12.09 o -7 -2 1 685.96 671.85 15.04 o -6 -2 1 98.72 112.66 10.52 o -5 -2 1 324.84 361.57 12.58 o -4 -2 1 224.27 219.91 10.60 o -3 -2 1 10634.42 10944.86 159.42 o -2 -2 1 147.24 142.28 10.31 o -1 -2 1 265.20 293.35 16.71 o 3 -2 1 38.03 45.29 10.81 o 4 -2 1 110.16 107.17 9.02 o 5 -2 1 3275.08 3407.98 22.80 o 6 -2 1 125.10 125.01 7.89 o -7 -1 1 1.35 4.46 6.42 o -6 -1 1 976.17 1117.59 15.80 o -5 -1 1 21.63 27.74 10.60 o -4 -1 1 2350.14 2399.34 22.01 o -3 -1 1 33.54 40.68 11.12 o -2 -1 1 4652.75 5080.54 43.11 o -1 -1 1 41.70 54.69 15.69 o 1 -1 1 2.26 11.38 18.56 o 2 -1 1 4535.49 4459.79 30.80 o 3 -1 1 25.84 34.72 10.74 o 4 -1 1 2604.49 2401.43 20.33 o 5 -1 1 27.01 33.06 7.53 o 6 -1 1 764.98 839.02 13.78 o 7 -1 1 9.98 5.01 6.42 o -7 0 1 468.67 456.33 10.70 o -6 0 1 20.42 21.08 6.84 o -5 0 1 1510.00 1405.59 15.53 o -4 0 1 14.04 15.18 10.87 o -3 0 1 3495.71 3071.71 24.96 o 1 0 1 7690.00 8502.78 45.34 o 2 0 1 66.16 83.42 12.00 o 3 0 1 4163.01 4181.16 29.44 o 4 0 1 109.08 113.12 15.61 o 5 0 1 1351.20 1381.13 15.02 o 6 0 1 64.31 69.47 10.21 o 7 0 1 574.58 503.92 11.20 o -7 1 1 72.18 61.47 7.30 o -6 1 1 125.52 117.48 7.81 o -5 1 1 365.66 381.36 10.00 o -4 1 1 5193.84 5094.83 27.83 o 0 1 1 9045.25 9361.69 71.42 o 1 1 1 1459.75 1743.95 34.42 o 2 1 1 10315.01 10257.10 268.22 o 3 1 1 768.17 751.62 13.16 o 4 1 1 630.81 623.12 10.27 o 5 1 1 243.86 266.56 9.60 o 6 1 1 2224.29 2380.01 18.51 o 7 1 1 28.54 23.05 9.21 o -6 2 1 8.30 2.53 9.52 o -5 2 1 1095.55 1165.43 15.37 o 0 2 1 7.86 17.23 16.33 o 1 2 1 11677.74 12222.65 256.14 o 2 2 1 0.16 0.68 11.53 o 3 2 1 1610.09 1643.12 14.45 o 4 2 1 16.66 8.84 13.01 o 5 2 1 2182.41 2235.57 100.36 o 6 2 1 60.82 55.21 10.27 o 7 2 1 333.54 352.82 11.56 o -6 3 1 658.28 623.52 11.37 o -5 3 1 6.20 6.78 9.91 o 0 3 1 6175.73 5692.41 34.41 o 1 3 1 66.97 71.71 11.51 o 2 3 1 2594.84 2416.19 41.37 o 3 3 1 24.91 31.35 8.95 o 4 3 1 2872.59 3001.92 31.37 o 5 3 1 0.10 -1.22 5.19 o 6 3 1 401.68 414.15 12.37 o -6 4 1 77.39 58.12 7.20 o 0 4 1 26.56 13.00 11.23 o 1 4 1 10232.26 9210.68 41.48 o 2 4 1 55.78 52.37 10.48 o 3 4 1 345.66 361.54 8.85 o 4 4 1 34.72 43.25 6.55 o 5 4 1 1934.81 2011.56 65.12 o 6 4 1 28.04 29.77 5.69 o 0 5 1 2452.53 2109.48 21.13 o 1 5 1 350.31 314.25 14.16 o 2 5 1 2764.03 2654.33 60.86 o 3 5 1 276.01 265.00 13.17 o 4 5 1 425.33 450.82 8.51 o 5 5 1 183.72 186.26 11.89 o 6 5 1 1086.61 990.99 13.71 o -1 6 1 2285.30 2273.42 18.27 o 0 6 1 149.12 161.67 8.96 o 1 6 1 818.43 811.34 13.15 o 2 6 1 176.75 178.09 9.12 o 3 6 1 1485.84 1411.64 32.54 o 4 6 1 140.67 148.09 7.61 o 5 6 1 488.97 485.56 31.65 o -2 7 1 521.67 574.28 12.74 o -1 7 1 52.65 41.67 7.54 o 0 7 1 1075.30 1125.71 13.97 o 1 7 1 32.24 28.82 7.58 o 2 7 1 882.07 873.37 13.56 o 3 7 1 1.39 4.26 9.35 o 4 7 1 505.44 491.23 13.42 o -1 8 1 42.19 52.02 9.41 o 0 8 1 38.13 41.02 7.05 o 1 8 1 1830.22 1743.07 18.33 o 2 8 1 86.42 90.87 10.16 o -1 -8 2 59.03 53.24 7.40 o 0 -8 2 39.34 42.49 9.55 o -4 -7 2 0.83 2.32 8.64 o -3 -7 2 808.18 832.47 19.58 o -2 -7 2 34.69 38.58 10.11 o -1 -7 2 672.08 697.87 13.85 o 0 -7 2 52.76 52.65 7.54 o 1 -7 2 790.34 831.98 13.22 o 3 -7 2 626.77 557.59 11.04 o -4 -6 2 1017.17 1065.01 22.08 o -3 -6 2 60.20 58.32 11.02 o -2 -6 2 592.78 578.74 16.03 o -1 -6 2 107.76 102.09 11.32 o 0 -6 2 2177.88 2231.57 20.74 o 4 -6 2 904.36 839.16 12.96 o -5 -5 2 165.49 156.18 9.49 o -4 -5 2 173.53 170.09 8.71 o -3 -5 2 2598.42 2770.14 32.01 o -2 -5 2 313.87 321.92 15.10 o -1 -5 2 1176.80 959.24 19.24 o 0 -5 2 230.47 231.84 13.82 o 4 -5 2 45.12 43.24 7.01 o 5 -5 2 321.35 301.98 9.32 o -6 -4 2 767.84 860.96 16.64 o -5 -4 2 64.59 71.27 10.68 o -4 -4 2 451.21 415.68 12.84 o -3 -4 2 145.16 138.61 9.58 o -2 -4 2 6240.42 6714.54 52.99 o -1 -4 2 86.03 56.72 16.14 o 3 -4 2 20.31 43.14 11.10 o 4 -4 2 149.41 158.63 8.07 o 5 -4 2 68.24 76.97 9.49 o -6 -3 2 0.15 3.56 6.60 o -5 -3 2 1342.57 1502.88 19.99 o -4 -3 2 7.11 8.20 11.26 o -3 -3 2 2268.63 2261.54 31.72 o -2 -3 2 17.22 20.75 11.07 o -1 -3 2 3428.46 3070.52 41.35 o 3 -3 2 1625.79 1612.10 17.49 o 4 -3 2 25.36 24.26 10.65 o 5 -3 2 1243.81 1231.86 13.74 o 6 -3 2 3.14 7.74 6.12 o -6 -2 2 885.80 1016.43 15.87 o -5 -2 2 60.83 68.23 10.60 o -4 -2 2 1355.45 1455.78 18.71 o -3 -2 2 27.54 37.88 15.77 o 1 -2 2 1.34 4.60 11.80 o 2 -2 2 6615.48 6800.40 34.79 o 3 -2 2 26.61 31.87 10.83 o 4 -2 2 1272.78 1255.51 14.61 o 5 -2 2 49.94 55.31 7.63 o 6 -2 2 802.32 769.71 11.92 o -7 -1 2 1120.54 1061.14 15.42 o -6 -1 2 83.95 90.27 7.92 o -5 -1 2 204.51 209.71 9.04 o -4 -1 2 405.44 433.98 17.02 o -3 -1 2 7889.19 7075.21 42.48 o -2 -1 2 1249.43 1179.75 22.71 o 0 -1 2 1716.31 2012.28 29.56 o 1 -1 2 5408.09 5740.66 39.57 o 2 -1 2 1516.10 1377.51 18.84 o 3 -1 2 6222.61 6347.74 31.57 o 4 -1 2 679.59 673.95 13.89 o 5 -1 2 340.08 331.42 11.78 o 6 -1 2 191.07 195.99 8.45 o 7 -1 2 1124.29 985.73 14.29 o -7 0 2 7.04 2.29 9.11 o -6 0 2 529.40 546.74 10.82 o -5 0 2 14.07 14.20 7.44 o -4 0 2 2868.19 3082.58 26.04 o 1 0 2 6.28 19.02 13.23 o 2 0 2 5635.28 5547.26 133.15 o 3 0 2 0.00 4.45 7.70 o 4 0 2 2071.52 2171.68 19.35 o 5 0 2 1.90 2.38 7.30 o 6 0 2 1023.64 1064.60 13.24 o 7 0 2 12.17 17.42 6.51 o -6 1 2 18.45 8.44 9.55 o -5 1 2 1167.56 1195.91 14.28 o 0 1 2 29.52 34.04 13.43 o 1 1 2 9570.57 10757.54 40.10 o 2 1 2 95.47 100.97 9.17 o 3 1 2 2514.77 2456.91 76.16 o 4 1 2 58.59 69.63 7.74 o 5 1 2 2041.87 2059.10 24.96 o 6 1 2 5.75 7.54 7.05 o 7 1 2 326.23 298.84 9.26 o -6 2 2 1283.33 1274.82 14.50 o -5 2 2 161.46 174.55 10.92 o 0 2 2 323.12 338.99 11.91 o 1 2 2 35.48 54.20 9.98 o 2 2 2 19054.27 19354.82 536.43 o 3 2 2 98.55 108.61 9.22 o 4 2 2 176.93 191.15 7.02 o 5 2 2 78.39 86.08 5.72 o 6 2 2 1720.93 1793.70 16.53 o 7 2 2 47.93 37.54 9.52 o -6 3 2 0.02 7.49 9.06 o 0 3 2 207.13 179.22 12.50 o 1 3 2 4855.06 4429.69 118.09 o 2 3 2 433.15 394.57 10.46 o 3 3 2 3346.85 3408.76 19.22 o 4 3 2 300.24 293.37 7.48 o 5 3 2 680.10 732.90 13.45 o 6 3 2 160.34 164.90 17.27 o 0 4 2 5857.68 5620.46 30.49 o 1 4 2 316.18 294.79 8.98 o 2 4 2 1327.94 1275.44 12.29 o 3 4 2 280.46 270.21 7.54 o 4 4 2 2082.82 2031.82 24.76 o 5 4 2 191.07 191.03 6.15 o 6 4 2 541.69 549.41 37.97 o -1 5 2 1324.24 1415.71 17.98 o 0 5 2 246.46 237.96 10.26 o 1 5 2 2050.49 2005.69 20.67 o 2 5 2 107.53 107.40 6.62 o 3 5 2 2075.46 1960.43 13.12 o 4 5 2 8.41 11.67 5.29 o 5 5 2 437.40 430.38 17.85 o 6 5 2 1.66 2.54 6.49 o -2 6 2 2682.13 2948.38 19.47 o -1 6 2 18.44 10.33 10.63 o 0 6 2 125.76 135.48 10.96 o 1 6 2 42.62 46.72 7.90 o 2 6 2 3707.88 3432.26 22.54 o 3 6 2 99.84 98.39 5.66 o 4 6 2 144.24 151.25 7.58 o 5 6 2 72.21 73.80 5.88 o -2 7 2 50.56 54.64 7.22 o -1 7 2 506.80 575.78 12.84 o 0 7 2 33.18 33.26 7.54 o 1 7 2 1443.78 1545.81 17.41 o 2 7 2 0.08 1.62 6.89 o 3 7 2 387.79 361.00 12.43 o 4 7 2 7.46 5.70 5.33 o -1 8 2 15.17 13.73 9.49 o 0 8 2 408.86 408.06 10.34 o 1 8 2 19.34 23.04 9.67 o 2 8 2 730.70 677.51 14.85 o -2 -7 3 1289.26 1262.54 25.27 o -1 -7 3 167.13 162.46 11.65 o 0 -7 3 492.32 510.44 13.95 o 1 -7 3 137.90 153.13 8.43 o 2 -7 3 607.73 666.23 13.68 o -2 -6 3 28.10 22.97 10.52 o -1 -6 3 2158.11 1968.20 25.44 o 0 -6 3 1.17 -0.98 7.25 o 2 -6 3 6.59 10.60 9.52 o 3 -6 3 1554.97 1577.52 17.90 o 4 -6 3 31.27 22.56 9.27 o -5 -5 3 6.15 3.79 11.18 o -2 -5 3 1518.91 1598.35 31.99 o -1 -5 3 24.64 27.02 11.72 o 2 -5 3 1803.87 1794.35 17.04 o 3 -5 3 90.85 90.75 7.79 o 4 -5 3 533.86 528.09 10.40 o 5 -5 3 41.84 45.93 6.71 o -6 -4 3 119.98 120.82 10.93 o -5 -4 3 1190.48 1293.20 21.86 o -4 -4 3 94.21 98.47 11.84 o -1 -4 3 5538.12 5151.15 50.95 o 1 -4 3 586.31 594.95 14.60 o 2 -4 3 27.82 30.52 8.25 o 3 -4 3 3081.66 3052.99 20.98 o 4 -4 3 23.77 23.67 6.89 o 5 -4 3 332.40 317.22 8.90 o -6 -3 3 1312.56 1301.99 18.43 o -5 -3 3 57.66 63.66 10.70 o -4 -3 3 353.28 380.21 13.03 o -3 -3 3 291.60 265.63 16.87 o 0 -3 3 2610.25 2273.60 28.15 o 1 -3 3 993.64 982.47 17.28 o 2 -3 3 2097.81 2229.09 21.01 o 3 -3 3 720.39 655.74 12.28 o 4 -3 3 2367.49 2475.45 20.09 o 5 -3 3 277.02 263.68 8.94 o 6 -3 3 175.96 161.30 7.84 o -6 -2 3 6.45 12.52 9.34 o -5 -2 3 517.09 602.92 14.43 o -4 -2 3 22.17 28.61 11.53 o -3 -2 3 4661.22 5156.27 43.49 o -2 -2 3 20.47 28.05 19.35 o 0 -2 3 6.97 12.39 16.05 o 1 -2 3 7094.16 7557.20 42.48 o 2 -2 3 0.01 -5.34 10.50 o 3 -2 3 1874.63 1887.60 21.72 o 4 -2 3 1.48 -6.92 8.26 o 5 -2 3 1235.41 1299.97 13.80 o 6 -2 3 1.79 6.14 6.35 o -6 -1 3 930.35 968.39 14.43 o -5 -1 3 124.64 134.87 8.45 o -4 -1 3 1218.54 1291.00 19.48 o -3 -1 3 185.39 199.35 12.59 o -1 -1 3 73.28 67.33 14.51 o 0 -1 3 3357.34 3508.97 34.15 o 1 -1 3 7.36 9.43 9.07 o 2 -1 3 5852.08 5725.48 71.88 o 3 -1 3 40.80 45.19 15.60 o 4 -1 3 1672.30 1763.35 16.66 o 5 -1 3 20.22 23.36 7.25 o 6 -1 3 861.34 833.95 12.60 o -6 0 3 178.25 204.78 10.95 o -5 0 3 2669.10 2796.14 21.15 o -4 0 3 244.70 235.03 10.34 o 0 0 3 0.12 8.28 12.80 o 1 0 3 574.34 631.69 20.20 o 2 0 3 34.02 37.54 9.26 o 3 0 3 12816.30 13559.98 33.54 o 4 0 3 127.51 112.01 9.02 o 5 0 3 145.39 156.91 8.33 o 6 0 3 89.23 80.12 7.63 o 7 0 3 927.00 823.73 13.40 o -6 1 3 822.62 792.44 12.83 o -5 1 3 13.27 11.20 10.30 o -1 1 3 0.54 7.00 13.22 o 0 1 3 3140.87 2906.70 48.95 o 1 1 3 155.69 150.34 10.59 o 2 1 3 6416.99 6228.41 23.84 o 3 1 3 235.92 221.57 8.52 o 4 1 3 1989.57 2010.57 44.05 o 5 1 3 122.80 123.39 5.97 o 6 1 3 728.48 793.48 13.76 o 7 1 3 57.52 46.02 7.09 o -6 2 3 12.89 22.35 6.60 o -1 2 3 1914.31 1839.91 23.53 o 0 2 3 118.61 105.29 10.21 o 1 2 3 8112.38 8003.14 112.98 o 2 2 3 296.41 278.05 10.03 o 3 2 3 1966.56 1997.21 46.66 o 4 2 3 238.53 235.28 7.50 o 5 2 3 1555.04 1602.77 45.21 o 6 2 3 166.03 171.18 8.85 o 7 2 3 444.36 404.78 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