#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:10:00 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181908 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/08/2240834.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240834 _cell_angle_alpha 94.664 _cell_angle_beta 97.991 _cell_angle_gamma 110.043 _cell_length_a 8.6610 _cell_length_b 12.0270 _cell_length_c 12.5600 _exptl_crystal_F_000 524.00 _reflns_d_resolution_high 0.7186 _cod_data_source_file gk2635Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NiNCS in P-1 (block pale pink)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 57.53 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 3 0 0 59.36 46.48 1.17 o 4 0 0 1549.48 1501.54 45.74 o 5 0 0 1868.42 1810.15 56.86 o 6 0 0 1194.44 1200.18 15.91 o 7 0 0 110.33 128.28 2.10 o 8 0 0 798.90 772.89 12.46 o 9 0 0 116.43 115.34 1.77 o 10 0 0 442.65 433.69 7.34 o 11 0 0 3.95 3.31 0.30 o -11 1 0 4.31 4.19 0.45 o -10 1 0 37.75 39.11 1.15 o -9 1 0 31.23 35.42 0.74 o -8 1 0 112.53 113.76 1.91 o -7 1 0 533.51 498.06 8.34 o -6 1 0 14.53 13.82 0.32 o -4 1 0 0.07 0.31 0.28 o -3 1 0 663.85 747.71 9.14 o -1 1 0 50.02 18.89 0.51 o 0 1 0 12.58 0.00 0.02 o 1 1 0 270.01 278.41 4.62 o 3 1 0 1861.91 1730.02 55.23 o 4 1 0 575.21 535.76 11.17 o 5 1 0 344.54 325.23 5.69 o 6 1 0 786.70 798.05 11.68 o 7 1 0 3.74 3.53 0.23 o 8 1 0 25.81 28.01 0.60 o 9 1 0 6.18 8.29 0.34 o 10 1 0 5.96 7.40 0.36 o -11 2 0 85.65 89.41 1.39 o -10 2 0 224.72 218.82 3.33 o -9 2 0 27.90 31.83 0.63 o -8 2 0 33.83 39.12 0.74 o -7 2 0 1960.63 1963.49 30.91 o -6 2 0 1347.89 1348.74 19.11 o -5 2 0 782.28 745.53 10.03 o -3 2 0 5.88 3.96 0.35 o 1 2 0 140.90 154.18 2.93 o 2 2 0 535.79 491.44 8.02 o 3 2 0 918.33 953.99 13.80 o 4 2 0 946.25 824.88 12.17 o 5 2 0 307.02 290.13 3.85 o 6 2 0 2565.02 2604.75 41.25 o 7 2 0 41.36 43.62 1.02 o 8 2 0 556.02 554.94 13.20 o 9 2 0 66.04 76.03 1.35 o 10 2 0 36.16 30.36 0.64 o -11 3 0 128.84 140.80 2.26 o -10 3 0 5.70 7.20 0.32 o -9 3 0 2.04 3.71 0.23 o -8 3 0 246.10 246.02 4.93 o -7 3 0 1673.66 1687.00 23.67 o -6 3 0 0.69 4.15 0.20 o -5 3 0 65.64 81.87 1.20 o -4 3 0 48.80 75.24 1.41 o -3 3 0 54.12 53.00 0.99 o -2 3 0 0.90 10.51 0.24 o -1 3 0 507.57 553.24 10.14 o 2 3 0 431.58 424.68 6.26 o 3 3 0 970.90 902.14 21.73 o 4 3 0 373.48 348.03 4.49 o 5 3 0 5.81 7.94 0.79 o 6 3 0 264.07 266.36 3.58 o 7 3 0 2.14 1.08 0.21 o 8 3 0 42.51 41.85 0.83 o 9 3 0 128.08 125.89 1.88 o 10 3 0 50.08 45.38 0.93 o -11 4 0 194.66 201.63 3.21 o -10 4 0 141.47 153.27 2.34 o -9 4 0 570.59 580.67 7.17 o -8 4 0 380.16 387.62 6.56 o -7 4 0 54.34 60.63 3.29 o -6 4 0 1475.47 1467.86 21.22 o -5 4 0 240.60 241.04 6.97 o -3 4 0 75.79 55.48 0.93 o -1 4 0 890.72 831.47 15.27 o 2 4 0 1498.27 1588.18 35.86 o 3 4 0 746.93 720.74 10.57 o 4 4 0 1362.17 1296.39 16.96 o 5 4 0 178.20 196.14 2.88 o 6 4 0 136.15 151.49 2.08 o 7 4 0 19.38 20.14 0.57 o 8 4 0 296.98 303.72 6.05 o 9 4 0 81.36 79.73 1.53 o -11 5 0 1.80 0.59 0.31 o -10 5 0 124.57 131.60 2.10 o -9 5 0 3.37 1.46 0.21 o -8 5 0 217.79 230.65 3.21 o -7 5 0 15.63 22.27 0.90 o -6 5 0 27.80 30.41 0.70 o -5 5 0 7.57 7.84 0.48 o -4 5 0 2.90 0.41 0.08 o -3 5 0 65.49 93.57 2.87 o -2 5 0 48.39 23.73 0.45 o -1 5 0 99.25 51.99 2.65 o 1 5 0 0.05 3.53 0.44 o 2 5 0 109.34 111.41 1.67 o 3 5 0 7.47 6.76 0.34 o 4 5 0 96.08 93.78 1.78 o 5 5 0 167.80 197.23 2.88 o 6 5 0 112.35 103.64 1.87 o 7 5 0 8.76 9.51 0.35 o 8 5 0 31.20 30.83 0.71 o 9 5 0 26.02 27.44 0.66 o -11 6 0 165.92 173.02 3.15 o -10 6 0 52.11 59.31 0.92 o -9 6 0 498.13 479.27 6.47 o -8 6 0 761.88 771.91 11.46 o -7 6 0 49.17 45.53 0.84 o -6 6 0 1090.13 1133.31 30.43 o -5 6 0 6.40 10.72 0.29 o -4 6 0 2458.11 2550.06 80.73 o -1 6 0 455.13 443.75 7.36 o 0 6 0 103.66 79.23 1.34 o 1 6 0 1617.79 1669.64 53.03 o 3 6 0 394.95 393.61 5.07 o 4 6 0 806.55 816.85 13.19 o 5 6 0 13.79 21.71 0.61 o 6 6 0 939.18 935.47 12.37 o 7 6 0 226.24 226.67 3.52 o 8 6 0 37.88 42.38 3.04 o -11 7 0 4.59 5.49 0.31 o -10 7 0 24.41 21.52 0.56 o -9 7 0 0.19 0.16 0.23 o -8 7 0 11.77 10.68 0.39 o -7 7 0 51.96 46.23 0.86 o -6 7 0 67.78 63.34 0.95 o -5 7 0 1.43 0.73 0.14 o -4 7 0 8.16 6.00 0.20 o -3 7 0 164.82 177.81 3.55 o -2 7 0 967.54 1085.06 17.42 o -1 7 0 41.03 59.21 2.93 o 0 7 0 712.03 687.51 10.02 o 1 7 0 60.68 47.18 1.53 o 2 7 0 56.11 71.33 1.17 o 3 7 0 26.42 27.25 0.75 o 4 7 0 5.51 5.81 0.36 o 5 7 0 0.01 0.10 0.21 o 6 7 0 5.69 6.22 0.35 o 7 7 0 0.33 0.60 0.62 o 8 7 0 1.04 0.62 0.33 o -11 8 0 181.09 175.16 2.61 o -10 8 0 237.75 245.34 3.38 o -9 8 0 498.93 481.31 7.50 o -8 8 0 394.12 441.07 6.58 o -7 8 0 170.33 159.58 2.40 o -6 8 0 136.45 160.18 2.87 o -5 8 0 835.32 839.85 11.04 o -4 8 0 1185.09 1223.26 23.10 o -2 8 0 400.53 439.22 7.99 o -1 8 0 827.54 925.78 14.85 o 0 8 0 872.32 874.41 14.39 o 1 8 0 48.72 58.66 1.01 o 2 8 0 929.48 907.12 12.98 o 3 8 0 310.42 311.49 6.67 o 4 8 0 940.87 956.78 12.67 o 5 8 0 216.42 229.04 3.26 o 6 8 0 223.52 208.58 2.98 o 7 8 0 120.33 118.38 2.33 o -11 9 0 28.39 28.22 0.61 o -10 9 0 88.54 82.96 1.51 o -9 9 0 2.31 3.13 0.26 o -8 9 0 27.82 22.35 0.87 o -7 9 0 6.99 6.43 0.35 o -6 9 0 7.96 10.22 0.33 o -5 9 0 52.31 49.80 1.89 o -4 9 0 84.52 80.44 1.80 o -3 9 0 54.00 59.96 1.23 o -2 9 0 1.01 3.64 0.17 o -1 9 0 1102.57 1128.83 25.24 o 0 9 0 561.81 539.54 7.31 o 1 9 0 4.50 3.08 0.70 o 2 9 0 0.02 0.06 0.16 o 3 9 0 4.63 4.01 0.23 o 4 9 0 26.73 32.66 0.66 o 5 9 0 26.34 26.95 0.66 o 6 9 0 18.91 14.35 0.48 o 7 9 0 6.54 6.85 0.53 o -11 10 0 70.16 72.71 1.17 o -10 10 0 178.01 163.67 2.34 o -9 10 0 66.02 63.34 2.35 o -8 10 0 602.90 616.04 11.43 o -7 10 0 471.91 459.39 9.68 o -6 10 0 203.34 201.64 3.48 o -5 10 0 1372.51 1415.87 25.87 o -4 10 0 538.39 557.82 9.61 o -3 10 0 602.29 639.96 19.80 o -2 10 0 314.69 346.77 6.75 o -1 10 0 4.03 2.98 0.41 o 0 10 0 273.23 271.53 5.80 o 1 10 0 201.07 211.47 3.75 o 2 10 0 285.09 263.68 4.16 o 3 10 0 385.05 388.65 5.33 o 4 10 0 111.70 117.56 1.57 o 5 10 0 145.53 139.13 2.13 o 6 10 0 66.46 62.00 1.27 o -11 11 0 22.72 23.72 0.74 o -10 11 0 34.25 38.13 0.80 o -9 11 0 20.13 22.54 0.57 o -8 11 0 0.70 0.78 0.19 o -7 11 0 28.37 33.58 0.84 o -6 11 0 45.92 48.67 1.52 o -5 11 0 18.33 20.55 0.62 o -4 11 0 12.42 14.39 0.49 o -3 11 0 2.92 0.90 0.26 o -2 11 0 85.29 78.22 4.25 o -1 11 0 53.94 55.71 1.32 o 0 11 0 11.15 13.59 0.46 o 1 11 0 158.95 154.67 3.39 o 2 11 0 40.00 35.90 0.70 o 3 11 0 10.10 7.58 0.38 o 4 11 0 2.45 1.65 0.32 o 5 11 0 32.06 37.98 0.87 o -10 12 0 140.05 119.76 2.07 o -9 12 0 196.60 203.04 5.21 o -8 12 0 237.52 237.39 3.73 o -7 12 0 437.30 430.59 8.35 o -6 12 0 184.09 187.13 4.81 o -5 12 0 154.40 163.79 3.44 o -4 12 0 196.76 190.74 3.39 o -3 12 0 28.77 39.21 1.90 o -2 12 0 766.66 752.85 18.56 o -1 12 0 391.32 427.81 6.34 o 0 12 0 296.66 346.71 5.27 o 1 12 0 133.50 136.88 4.77 o 2 12 0 76.36 66.05 1.05 o 3 12 0 65.45 74.67 1.37 o 4 12 0 132.79 121.96 2.18 o -10 13 0 1.07 1.22 0.77 o -9 13 0 2.68 0.99 0.31 o -8 13 0 5.28 3.15 0.38 o -7 13 0 2.69 2.03 0.39 o -6 13 0 0.11 0.35 0.37 o -5 13 0 40.48 48.38 1.58 o -4 13 0 3.89 1.57 0.38 o -3 13 0 25.87 35.69 0.97 o -2 13 0 2.98 0.98 0.13 o -1 13 0 14.35 15.52 0.50 o 0 13 0 5.26 4.15 0.40 o 1 13 0 4.98 5.10 0.33 o 2 13 0 8.54 7.81 0.80 o 3 13 0 10.22 14.19 0.47 o -9 14 0 46.84 45.90 1.30 o -8 14 0 97.86 77.18 2.22 o -7 14 0 246.93 278.29 5.79 o -6 14 0 110.98 100.96 2.46 o -5 14 0 144.49 144.08 2.75 o -4 14 0 134.98 129.81 3.45 o -3 14 0 190.21 206.21 5.00 o -2 14 0 97.51 88.70 1.97 o -1 14 0 10.81 16.64 0.56 o 0 14 0 37.58 33.19 0.91 o 1 14 0 89.60 84.34 1.61 o 2 14 0 43.48 41.18 1.10 o -8 15 0 3.99 1.18 0.48 o -7 15 0 0.16 1.03 0.46 o -6 15 0 0.19 0.67 0.39 o -5 15 0 18.47 17.09 0.79 o -4 15 0 0.31 0.01 0.45 o -3 15 0 19.41 15.71 1.10 o -2 15 0 1.16 -0.02 0.46 o -1 15 0 2.33 2.99 0.34 o 0 15 0 0.44 0.98 0.35 o 1 15 0 1.82 1.05 0.34 o -7 16 0 113.25 109.92 3.21 o -6 16 0 92.09 90.21 2.13 o -5 16 0 54.25 49.54 1.60 o -4 16 0 23.12 23.61 0.87 o -3 16 0 20.01 20.95 1.28 o -2 16 0 28.19 24.41 0.97 o -1 16 0 29.26 39.11 1.55 o 1 -16 1 3.95 2.46 0.55 o 2 -16 1 2.82 2.75 0.52 o 3 -16 1 1.45 1.67 0.61 o 4 -16 1 10.40 15.26 0.93 o 5 -16 1 1.25 3.20 0.94 o 6 -16 1 1.79 2.86 0.56 o 7 -16 1 15.43 14.38 0.75 o -1 -15 1 78.69 87.13 1.47 o 0 -15 1 63.75 65.20 1.09 o 1 -15 1 91.99 86.36 1.53 o 2 -15 1 24.21 22.58 0.76 o 3 -15 1 1.45 2.15 0.45 o 4 -15 1 88.80 81.22 2.04 o 5 -15 1 82.55 92.28 1.89 o 6 -15 1 121.68 116.03 2.49 o 7 -15 1 206.06 189.90 3.88 o 8 -15 1 45.21 43.52 1.58 o -2 -14 1 25.74 22.25 0.81 o -1 -14 1 10.60 12.44 0.44 o 0 -14 1 9.45 12.32 0.49 o 1 -14 1 1.62 2.18 0.46 o 2 -14 1 0.08 0.58 0.32 o 3 -14 1 14.47 16.73 0.64 o 4 -14 1 1.29 0.66 0.40 o 5 -14 1 13.24 15.40 0.70 o 6 -14 1 2.19 0.89 0.54 o 7 -14 1 1.02 2.24 0.44 o 8 -14 1 0.69 1.51 0.51 o 9 -14 1 1.62 1.14 0.56 o -3 -13 1 100.90 97.32 1.40 o -2 -13 1 41.15 38.52 0.87 o -1 -13 1 178.81 201.69 3.66 o 0 -13 1 78.08 67.64 3.08 o 1 -13 1 156.59 166.88 3.41 o 2 -13 1 248.70 268.05 5.33 o 3 -13 1 309.74 316.74 7.41 o 4 -13 1 105.79 109.30 3.03 o 5 -13 1 194.36 215.98 4.53 o 6 -13 1 0.99 1.13 0.48 o 7 -13 1 456.47 454.67 12.22 o 8 -13 1 93.62 89.86 2.08 o 9 -13 1 41.32 34.23 0.81 o 10 -13 1 44.04 43.13 0.99 o -4 -12 1 8.00 8.22 0.56 o -3 -12 1 1.49 1.16 0.25 o -2 -12 1 3.42 2.83 0.31 o -1 -12 1 21.87 23.58 0.56 o 0 -12 1 39.78 55.77 2.24 o 1 -12 1 20.61 23.68 0.59 o 2 -12 1 17.55 18.49 0.56 o 3 -12 1 5.54 3.13 0.52 o 4 -12 1 0.18 0.54 0.27 o 5 -12 1 0.30 0.69 0.40 o 6 -12 1 0.48 0.06 0.32 o 7 -12 1 7.05 8.80 0.53 o 8 -12 1 20.38 22.01 0.89 o 9 -12 1 14.31 10.72 0.41 o 10 -12 1 5.97 3.56 0.55 o -5 -11 1 38.71 50.78 1.05 o -4 -11 1 176.14 156.79 2.27 o -3 -11 1 126.12 134.93 1.99 o -2 -11 1 256.11 269.40 5.94 o -1 -11 1 109.36 121.47 2.06 o 0 -11 1 351.69 330.34 5.88 o 1 -11 1 360.71 383.27 5.74 o 2 -11 1 69.85 62.94 2.53 o 3 -11 1 301.23 315.71 7.74 o 4 -11 1 1.19 2.20 0.29 o 5 -11 1 463.90 491.92 9.39 o 6 -11 1 104.42 96.23 2.19 o 7 -11 1 509.88 510.13 11.91 o 8 -11 1 662.82 681.33 10.21 o 9 -11 1 314.26 306.23 4.68 o 10 -11 1 59.62 68.95 1.51 o 11 -11 1 96.41 87.74 1.39 o -6 -10 1 0.37 0.28 0.31 o -5 -10 1 1.75 1.66 0.30 o -4 -10 1 10.05 15.02 0.48 o -3 -10 1 11.01 14.23 0.40 o -2 -10 1 43.59 38.57 0.85 o -1 -10 1 147.07 133.03 1.99 o 0 -10 1 44.11 55.13 1.20 o 1 -10 1 210.90 181.12 3.58 o 2 -10 1 230.33 251.90 5.14 o 3 -10 1 57.69 52.26 1.09 o 4 -10 1 0.40 0.74 0.23 o 5 -10 1 26.58 26.01 0.78 o 6 -10 1 97.03 99.60 2.42 o 7 -10 1 165.83 163.08 2.66 o 8 -10 1 197.59 193.40 4.98 o 9 -10 1 8.01 6.70 0.36 o 10 -10 1 137.68 135.11 1.98 o 11 -10 1 6.34 6.08 0.34 o -7 -9 1 122.35 122.07 2.12 o -6 -9 1 111.85 117.13 2.09 o -5 -9 1 76.99 81.29 1.68 o -4 -9 1 478.56 456.95 8.57 o -3 -9 1 336.89 343.84 4.97 o -2 -9 1 570.40 546.21 16.92 o -1 -9 1 346.16 340.45 5.87 o 0 -9 1 28.31 25.74 0.51 o 1 -9 1 759.27 817.61 13.56 o 2 -9 1 1882.18 1902.20 42.28 o 3 -9 1 1608.24 1657.47 26.22 o 4 -9 1 684.73 768.30 17.71 o 5 -9 1 772.57 796.57 18.07 o 6 -9 1 367.10 378.43 13.75 o 7 -9 1 163.11 161.85 2.74 o 8 -9 1 207.17 213.65 3.38 o 9 -9 1 207.76 222.63 3.54 o 10 -9 1 4.66 3.90 0.31 o 11 -9 1 238.12 229.15 3.13 o -7 -8 1 17.94 19.11 0.83 o -6 -8 1 0.47 0.32 0.26 o -5 -8 1 12.40 11.15 0.38 o -4 -8 1 4.14 7.21 0.31 o -3 -8 1 11.42 16.05 0.36 o -2 -8 1 73.92 80.29 1.38 o -1 -8 1 25.64 26.94 0.61 o 0 -8 1 0.03 0.13 0.14 o 1 -8 1 153.65 160.70 4.18 o 2 -8 1 23.23 21.24 0.61 o 3 -8 1 15.67 23.76 0.64 o 4 -8 1 40.48 33.67 0.82 o 5 -8 1 198.70 181.13 2.75 o 6 -8 1 165.76 160.99 2.31 o 7 -8 1 108.21 112.02 1.95 o 8 -8 1 162.03 155.42 3.12 o 9 -8 1 20.89 26.26 0.61 o 10 -8 1 7.73 7.87 0.36 o 11 -8 1 24.26 22.12 0.64 o -8 -7 1 33.35 32.30 0.70 o -7 -7 1 38.57 43.23 0.93 o -6 -7 1 154.79 167.52 2.48 o -5 -7 1 647.75 644.06 8.06 o -4 -7 1 565.36 562.33 7.17 o -3 -7 1 860.13 938.04 27.19 o -2 -7 1 1307.28 1340.93 18.98 o 0 -7 1 336.83 328.58 5.04 o 1 -7 1 1918.35 1825.64 56.94 o 2 -7 1 1179.92 1293.29 23.82 o 4 -7 1 1192.09 1323.36 24.49 o 5 -7 1 616.37 584.33 10.25 o 6 -7 1 71.98 83.24 3.32 o 7 -7 1 218.77 225.88 5.90 o 8 -7 1 271.95 268.61 4.14 o 9 -7 1 951.53 930.72 12.24 o 10 -7 1 21.13 20.15 0.48 o 11 -7 1 423.05 411.64 6.12 o -8 -6 1 17.83 16.46 0.50 o -7 -6 1 14.73 12.87 0.35 o -6 -6 1 24.02 19.53 0.48 o -5 -6 1 0.49 3.16 0.35 o -4 -6 1 0.72 0.67 0.15 o -3 -6 1 56.11 48.66 0.85 o -2 -6 1 19.34 16.91 0.51 o -1 -6 1 59.78 68.32 1.18 o 0 -6 1 992.07 1021.13 19.28 o 1 -6 1 57.27 38.39 0.76 o 2 -6 1 6.86 3.57 0.56 o 3 -6 1 300.04 283.05 4.33 o 4 -6 1 183.11 151.55 2.73 o 5 -6 1 404.66 333.92 11.77 o 6 -6 1 358.40 343.43 4.78 o 7 -6 1 0.08 0.11 0.19 o 8 -6 1 219.68 196.01 3.42 o 9 -6 1 21.43 18.78 0.47 o 10 -6 1 9.33 10.24 0.32 o 11 -6 1 1.09 0.64 0.26 o -9 -5 1 35.04 38.67 0.81 o -8 -5 1 110.39 118.54 1.99 o -7 -5 1 82.39 91.03 1.57 o -6 -5 1 716.64 751.82 12.23 o -5 -5 1 16.46 13.06 0.33 o -4 -5 1 801.20 875.76 11.62 o -3 -5 1 1163.04 1242.18 16.47 o -2 -5 1 815.28 746.86 10.88 o -1 -5 1 1464.64 1380.90 22.77 o 0 -5 1 6.28 6.31 0.59 o 3 -5 1 1134.28 1181.21 21.89 o 4 -5 1 1578.87 1597.02 31.13 o 5 -5 1 828.47 752.77 9.45 o 6 -5 1 207.13 242.37 4.19 o 7 -5 1 1174.83 1134.82 13.75 o 8 -5 1 104.81 96.25 1.78 o 9 -5 1 569.12 562.31 8.22 o 10 -5 1 44.16 39.39 1.11 o 11 -5 1 290.04 284.41 3.89 o -9 -4 1 5.39 6.04 0.58 o -8 -4 1 86.17 83.66 1.94 o -7 -4 1 42.61 45.63 0.88 o -6 -4 1 44.99 42.75 0.70 o -5 -4 1 15.05 18.58 0.37 o -4 -4 1 96.92 111.81 1.50 o -3 -4 1 250.85 226.69 3.51 o -2 -4 1 210.07 173.32 2.23 o -1 -4 1 29.46 31.50 0.60 o 0 -4 1 49.47 45.68 1.41 o 1 -4 1 824.41 775.72 33.20 o 2 -4 1 196.22 131.33 2.32 o 3 -4 1 518.48 517.04 14.29 o 4 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