#------------------------------------------------------------------------------ #$Date: 2022-01-01 06:16:20 +0200 (Sat, 01 Jan 2022) $ #$Revision: 271664 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108902.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_2108902 _cell_angle_alpha 97.796 _cell_angle_beta 92.099 _cell_angle_gamma 112.113 _cell_length_a 5.2554 _cell_length_b 6.4584 _cell_length_c 8.2102 _exptl_crystal_F_000 184.00 _reflns_d_resolution_high 0.6487 _cod_data_source_file yh5016NaRh-1sup4.hkl _cod_data_source_block NaRh-1 _shelx_title ' IG251_1m in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 57.07 _shelx_f_squared_multiplier 1.000 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 1379.85 1445.48 28.32 o 4 0 0 45.75 51.20 1.34 o 5 0 0 271.70 272.48 6.08 o 6 0 0 126.16 123.07 3.74 o 7 0 0 27.58 27.01 1.14 o -7 1 0 78.85 79.07 3.69 o -6 1 0 334.81 340.91 9.67 o -5 1 0 235.44 251.14 5.63 o -4 1 0 254.02 251.84 4.87 o -3 1 0 1520.57 1570.30 30.00 o -2 1 0 610.25 612.07 10.55 o 2 1 0 354.28 318.24 11.05 o 3 1 0 676.88 713.33 13.23 o 4 1 0 86.16 88.40 2.13 o 5 1 0 311.66 313.43 8.64 o 6 1 0 133.19 127.46 2.79 o 7 1 0 296.61 286.99 6.72 o -7 2 0 580.20 608.07 22.63 o -6 2 0 511.61 516.01 11.74 o -5 2 0 390.61 404.19 8.86 o -4 2 0 1189.54 1237.88 23.92 o -3 2 0 85.40 79.24 1.64 o -2 2 0 572.47 576.42 11.28 o -1 2 0 792.72 792.41 10.23 o 0 2 0 1.17 0.00 0.15 o 1 2 0 362.04 329.61 6.61 o 2 2 0 1036.24 996.99 23.85 o 3 2 0 32.61 32.36 0.63 o 4 2 0 972.19 969.59 14.55 o 5 2 0 44.24 42.46 1.15 o 6 2 0 247.48 236.81 4.83 o -8 3 0 104.58 102.60 4.66 o -7 3 0 699.14 720.63 26.65 o -6 3 0 218.42 231.86 6.34 o -5 3 0 439.42 464.27 10.12 o -4 3 0 642.28 675.32 12.94 o -3 3 0 80.27 72.79 1.53 o -2 3 0 830.85 811.47 17.98 o -1 3 0 1358.70 1296.04 23.08 o 0 3 0 439.39 425.31 7.60 o 1 3 0 2583.35 2560.28 71.70 o 2 3 0 503.22 501.93 8.31 o 3 3 0 1056.51 1039.05 15.64 o 4 3 0 282.84 265.65 4.54 o 5 3 0 334.62 325.67 6.41 o 6 3 0 125.35 119.69 2.72 o -8 4 0 277.22 271.57 10.69 o -7 4 0 48.43 50.71 2.61 o -6 4 0 363.60 374.88 9.98 o -5 4 0 118.65 126.61 3.01 o -4 4 0 93.88 93.17 1.97 o -3 4 0 351.98 363.70 8.11 o -2 4 0 285.82 269.87 4.84 o -1 4 0 637.20 634.21 8.48 o 0 4 0 2281.89 2352.57 36.84 o 1 4 0 949.98 960.95 13.60 o 2 4 0 1530.79 1504.95 21.22 o 3 4 0 841.38 825.11 13.66 o 4 4 0 401.95 392.44 7.65 o 5 4 0 185.10 179.19 3.76 o -8 5 0 159.86 155.16 6.54 o -7 5 0 228.84 227.42 6.35 o -6 5 0 175.75 180.18 5.07 o -5 5 0 544.18 567.76 14.80 o -4 5 0 26.86 28.00 0.78 o -3 5 0 630.88 636.61 13.91 o -2 5 0 149.55 150.43 2.79 o -1 5 0 212.61 220.13 2.73 o 0 5 0 778.28 795.26 10.75 o 1 5 0 331.02 334.39 4.36 o 2 5 0 367.41 374.96 5.76 o 3 5 0 438.95 437.22 6.62 o 4 5 0 62.38 61.50 1.30 o -7 6 0 175.20 177.64 5.12 o -6 6 0 417.61 427.65 11.36 o -5 6 0 264.81 268.55 7.28 o -4 6 0 692.32 712.83 18.46 o -3 6 0 155.87 151.49 3.51 o -2 6 0 553.02 566.83 10.01 o -1 6 0 186.81 188.92 2.61 o 0 6 0 191.83 192.65 3.16 o 1 6 0 318.86 319.50 4.45 o 2 6 0 142.67 143.41 2.15 o 3 6 0 123.39 120.28 1.95 o 4 6 0 162.43 160.34 2.54 o -7 7 0 179.94 169.67 7.01 o -6 7 0 87.83 87.47 2.80 o -5 7 0 326.16 323.70 8.72 o -4 7 0 175.97 176.79 5.13 o -3 7 0 341.58 342.45 6.57 o -2 7 0 116.36 117.19 1.92 o -1 7 0 425.00 423.90 9.87 o 0 7 0 128.51 126.94 1.87 o 1 7 0 333.47 332.01 4.66 o 2 7 0 310.26 306.19 4.34 o 3 7 0 172.76 167.38 2.62 o -6 8 0 206.82 197.23 8.01 o -5 8 0 45.17 41.83 2.31 o -4 8 0 305.51 311.26 11.97 o -3 8 0 56.47 54.76 1.45 o -2 8 0 137.02 137.63 2.98 o -1 8 0 84.48 83.84 1.63 o 0 8 0 152.68 152.79 2.50 o 1 8 0 97.74 98.38 1.89 o -5 9 0 212.21 210.33 8.51 o -4 9 0 122.23 117.54 4.42 o -3 9 0 194.69 192.70 4.09 o -2 9 0 37.09 35.32 1.13 o -1 9 0 106.40 103.15 1.98 o 0 9 0 24.18 24.14 0.94 o 0 -9 1 101.07 95.10 1.86 o 1 -9 1 54.39 54.81 1.23 o 2 -9 1 174.65 173.94 3.72 o 3 -9 1 40.71 38.80 1.21 o 4 -9 1 118.15 121.24 5.30 o 5 -9 1 83.61 82.93 3.96 o -1 -8 1 365.79 354.37 8.20 o 0 -8 1 10.75 11.62 0.51 o 1 -8 1 285.40 289.78 4.77 o 2 -8 1 138.78 138.34 3.00 o 3 -8 1 108.42 108.26 3.00 o 4 -8 1 233.69 241.20 9.49 o 5 -8 1 126.24 128.58 5.46 o 6 -8 1 73.07 73.04 3.52 o -3 -7 1 157.50 154.29 2.44 o -2 -7 1 253.08 248.03 3.92 o -1 -7 1 89.15 86.73 1.40 o 0 -7 1 446.81 455.79 7.27 o 1 -7 1 133.72 134.06 2.17 o 2 -7 1 648.31 647.76 11.36 o 3 -7 1 396.87 406.30 10.88 o 4 -7 1 505.47 520.83 14.25 o 5 -7 1 332.40 325.98 8.78 o 6 -7 1 263.70 256.90 7.09 o 7 -7 1 88.00 84.27 3.92 o -4 -6 1 160.65 161.35 2.55 o -3 -6 1 257.81 256.67 3.78 o -2 -6 1 160.19 159.31 2.35 o -1 -6 1 138.61 144.10 2.12 o 0 -6 1 128.66 126.98 1.75 o 1 -6 1 456.08 475.57 6.47 o 2 -6 1 64.74 67.27 1.41 o 3 -6 1 1119.89 1166.70 25.31 o 4 -6 1 188.53 195.15 5.37 o 5 -6 1 513.14 526.79 13.82 o 6 -6 1 299.99 300.62 8.14 o 7 -6 1 93.92 92.48 4.16 o -4 -5 1 309.80 308.97 7.12 o -3 -5 1 340.28 341.46 5.49 o -2 -5 1 497.83 499.25 7.64 o -1 -5 1 93.96 96.26 1.35 o 0 -5 1 335.81 338.39 4.34 o 1 -5 1 70.80 77.38 1.22 o 2 -5 1 316.72 337.44 5.99 o 3 -5 1 96.31 99.59 2.37 o 4 -5 1 674.55 685.71 14.89 o 5 -5 1 80.88 83.35 2.54 o 6 -5 1 356.76 363.82 9.71 o 7 -5 1 106.39 103.64 4.53 o -5 -4 1 284.40 276.57 6.32 o -4 -4 1 358.28 340.51 6.66 o -3 -4 1 388.83 385.05 7.93 o -2 -4 1 650.06 646.51 10.61 o -1 -4 1 705.07 707.19 10.09 o 0 -4 1 416.33 431.73 5.59 o 1 -4 1 1047.30 1096.76 17.84 o 2 -4 1 519.62 511.10 9.15 o 3 -4 1 1140.78 1153.34 25.35 o 4 -4 1 383.61 388.36 7.49 o 5 -4 1 809.70 858.93 18.65 o 6 -4 1 119.49 128.55 3.72 o 7 -4 1 291.47 299.26 11.53 o 8 -4 1 60.91 62.77 1.87 o -6 -3 1 213.60 201.33 5.85 o -5 -3 1 18.22 14.77 0.67 o -4 -3 1 438.84 420.25 8.11 o -3 -3 1 584.57 564.24 8.54 o -2 -3 1 320.69 315.25 5.18 o -1 -3 1 1857.91 1920.44 31.27 o 0 -3 1 1005.23 986.64 17.72 o 1 -3 1 439.12 449.11 7.37 o 3 -3 1 326.99 336.20 6.45 o 4 -3 1 1372.87 1410.08 27.12 o 5 -3 1 604.91 632.91 13.69 o 6 -3 1 475.61 473.11 10.36 o 7 -3 1 214.53 219.38 8.68 o 8 -3 1 286.79 289.95 6.73 o -6 -2 1 187.70 179.56 4.16 o -5 -2 1 442.34 409.56 11.19 o -4 -2 1 564.82 567.88 12.32 o -3 -2 1 1806.18 1811.32 33.12 o -2 -2 1 806.91 808.53 21.35 o -1 -2 1 1932.24 1800.21 65.90 o 0 -2 1 725.06 720.53 14.20 o 1 -2 1 2.80 0.00 0.27 o 2 -2 1 201.07 211.29 4.14 o 3 -2 1 172.80 166.80 3.25 o 4 -2 1 180.42 180.53 3.55 o 5 -2 1 670.39 672.83 14.70 o 6 -2 1 183.40 181.43 5.23 o 7 -2 1 488.90 502.55 11.14 o -7 -1 1 240.97 231.34 5.54 o -6 -1 1 419.22 404.46 25.27 o -5 -1 1 594.57 561.29 12.21 o -4 -1 1 1718.84 1711.79 37.33 o -3 -1 1 645.99 657.35 24.98 o -1 -1 1 348.63 321.65 6.10 o 0 -1 1 832.08 773.04 20.05 o 1 -1 1 1444.01 1382.39 50.38 o 2 -1 1 265.73 373.30 6.45 o 3 -1 1 462.02 497.60 9.64 o 4 -1 1 435.44 445.09 9.74 o 5 -1 1 79.73 84.33 2.08 o 6 -1 1 829.92 854.30 16.14 o 7 -1 1 121.76 122.69 2.72 o -7 0 1 233.34 225.58 9.02 o -6 0 1 19.52 17.35 0.95 o -5 0 1 879.16 906.68 19.72 o -4 0 1 9.50 12.03 0.51 o -3 0 1 1104.81 1159.71 25.54 o -2 0 1 1185.41 1208.87 26.44 o -1 0 1 896.41 809.96 21.08 o 2 0 1 461.10 449.99 6.87 o 3 0 1 1595.62 1608.87 31.46 o 4 0 1 821.04 825.06 17.98 o 5 0 1 608.27 633.82 12.06 o 6 0 1 636.54 644.68 12.31 o 7 0 1 289.24 283.51 5.72 o -7 1 1 63.27 63.38 3.15 o -6 1 1 176.44 173.03 9.55 o -5 1 1 2.78 4.09 0.50 o -4 1 1 290.23 296.18 5.71 o -3 1 1 133.74 121.63 2.43 o -2 1 1 999.01 1015.16 19.50 o -1 1 1 1113.09 1137.27 41.60 o 1 1 1 268.29 249.85 4.69 o 3 1 1 500.20 471.72 8.74 o 4 1 1 417.67 428.75 6.49 o 5 1 1 790.95 799.60 15.28 o 6 1 1 148.67 141.45 3.05 o 7 1 1 278.41 280.79 5.72 o -7 2 1 103.02 105.08 4.59 o -6 2 1 409.31 421.30 11.15 o -5 2 1 75.76 79.00 1.99 o -4 2 1 744.98 777.73 15.09 o -3 2 1 3125.57 3164.43 84.41 o -2 2 1 275.34 276.16 4.78 o 0 2 1 692.70 687.67 8.87 o 1 2 1 1363.55 1323.75 21.54 o 2 2 1 622.84 618.00 10.46 o 3 2 1 23.16 26.30 0.81 o 4 2 1 77.29 78.56 1.50 o 5 2 1 139.26 135.70 2.88 o 6 2 1 32.52 29.24 0.97 o -8 3 1 79.42 80.81 3.85 o -7 3 1 227.22 237.21 9.32 o -6 3 1 211.57 224.13 6.16 o -5 3 1 427.49 449.34 9.81 o -4 3 1 1133.17 1193.77 22.97 o -3 3 1 972.51 992.78 21.92 o -1 3 1 1314.07 1289.98 15.82 o 0 3 1 2788.83 2932.15 71.63 o 1 3 1 451.20 449.75 7.41 o 2 3 1 367.14 362.21 8.20 o 3 3 1 60.23 61.85 1.20 o 4 3 1 220.88 210.66 3.65 o 5 3 1 39.70 37.08 1.08 o 6 3 1 239.34 231.83 4.76 o -8 4 1 231.95 224.78 9.02 o -7 4 1 261.46 259.20 7.36 o -6 4 1 74.83 77.50 2.44 o -5 4 1 526.51 547.74 14.28 o -4 4 1 79.55 82.38 2.60 o -3 4 1 135.06 138.43 2.76 o -2 4 1 731.91 757.75 13.57 o -1 4 1 134.67 121.67 1.72 o 0 4 1 286.32 294.58 3.78 o 1 4 1 1353.63 1323.74 28.47 o 2 4 1 2.48 5.91 1.39 o 3 4 1 953.97 952.17 13.43 o 4 4 1 164.85 159.48 2.85 o 5 4 1 256.82 249.21 4.19 o -7 5 1 171.07 168.89 4.88 o -6 5 1 235.56 243.06 6.66 o -5 5 1 187.93 194.24 5.34 o -4 5 1 70.73 70.98 1.80 o -3 5 1 123.51 124.91 2.90 o -2 5 1 234.01 224.88 4.05 o -1 5 1 154.74 152.09 1.93 o 0 5 1 640.89 679.30 10.57 o 1 5 1 188.88 192.83 2.74 o 2 5 1 645.32 662.28 10.06 o 3 5 1 146.99 144.93 2.27 o 4 5 1 305.82 297.32 4.41 o -7 6 1 249.26 251.22 6.99 o -6 6 1 185.58 188.99 5.32 o -5 6 1 108.64 112.69 3.33 o -4 6 1 280.63 277.26 6.18 o -3 6 1 375.48 371.21 8.15 o -2 6 1 250.64 248.86 3.98 o -1 6 1 1019.91 1040.84 14.77 o 0 6 1 490.19 505.64 7.21 o 1 6 1 526.63 532.05 7.24 o 2 6 1 473.44 477.66 6.18 o 3 6 1 174.89 171.97 2.43 o -7 7 1 42.94 41.76 2.38 o -6 7 1 219.42 216.50 8.61 o -5 7 1 31.29 30.30 1.81 o -4 7 1 236.76 237.58 9.18 o -3 7 1 182.25 174.62 3.77 o -2 7 1 249.11 250.57 4.49 o -1 7 1 465.74 463.55 8.33 o 0 7 1 414.01 410.38 5.35 o 1 7 1 332.96 339.27 4.49 o 2 7 1 320.96 320.28 4.06 o -6 8 1 52.91 52.62 2.78 o -5 8 1 233.63 229.20 9.08 o -4 8 1 21.00 20.55 1.51 o -3 8 1 151.78 148.70 3.19 o -2 8 1 92.61 88.95 1.85 o -1 8 1 63.47 63.80 1.22 o 0 8 1 166.95 165.11 2.68 o 1 8 1 116.66 117.61 2.02 o -5 9 1 99.91 98.37 3.03 o -4 9 1 197.75 189.00 7.91 o -3 9 1 40.39 38.01 1.20 o -2 9 1 167.29 165.01 3.57 o -1 9 1 53.15 51.24 1.21 o 0 -9 2 254.26 242.26 4.09 o 1 -9 2 91.15 89.31 1.76 o 2 -9 2 372.64 368.08 7.33 o 3 -9 2 169.67 173.80 7.17 o 4 -9 2 37.60 37.17 2.28 o 5 -9 2 227.65 227.49 9.15 o -2 -8 2 199.65 194.98 3.88 o -1 -8 2 332.46 332.95 6.22 o 0 -8 2 407.66 404.29 6.51 o 1 -8 2 314.14 324.66 5.30 o 2 -8 2 434.33 441.81 8.62 o 3 -8 2 134.68 136.57 4.37 o 4 -8 2 112.49 113.79 3.45 o 5 -8 2 38.34 37.43 1.54 o 6 -8 2 25.21 25.78 1.27 o -3 -7 2 141.51 134.54 2.84 o -2 -7 2 155.75 152.20 2.53 o -1 -7 2 292.17 291.06 4.75 o 0 -7 2 119.53 124.28 2.18 o 1 -7 2 683.51 709.16 10.22 o 2 -7 2 159.36 159.75 3.42 o 3 -7 2 350.39 353.24 9.42 o 4 -7 2 352.30 364.08 9.72 o 5 -7 2 62.00 63.58 2.13 o 6 -7 2 227.14 222.77 6.22 o 7 -7 2 164.95 164.71 6.84 o -4 -6 2 214.52 208.01 3.41 o -3 -6 2 15.85 16.39 0.57 o -2 -6 2 397.13 393.32 5.96 o -1 -6 2 1.71 2.74 0.20 o 0 -6 2 299.53 303.33 4.18 o 1 -6 2 230.55 235.28 3.90 o 2 -6 2 298.09 304.55 5.46 o 3 -6 2 399.92 414.28 11.05 o 4 -6 2 459.49 484.29 12.69 o 5 -6 2 211.23 214.47 5.90 o 6 -6 2 330.42 322.30 8.70 o 7 -6 2 172.72 171.58 7.01 o -4 -5 2 299.55 296.86 5.07 o -3 -5 2 476.91 473.17 8.20 o -2 -5 2 91.49 95.25 1.49 o -1 -5 2 808.52 813.97 10.39 o 0 -5 2 171.01 174.28 2.30 o 1 -5 2 924.32 946.17 15.30 o 2 -5 2 570.90 601.03 10.63 o 3 -5 2 773.29 784.79 17.42 o 4 -5 2 288.94 299.44 7.96 o 5 -5 2 421.57 427.93 11.27 o 6 -5 2 79.84 80.22 1.76 o 7 -5 2 89.47 86.33 2.23 o -5 -4 2 285.59 289.73 6.71 o -4 -4 2 346.65 333.75 6.75 o -3 -4 2 522.39 502.36 10.57 o -2 -4 2 379.69 382.92 6.28 o -1 -4 2 324.87 315.41 4.04 o 0 -4 2 2051.87 2016.00 31.93 o 1 -4 2 160.90 163.90 2.69 o 2 -4 2 3163.79 3271.84 75.29 o 3 -4 2 613.14 607.67 13.48 o 4 -4 2 755.87 768.66 14.60 o 5 -4 2 448.73 464.14 10.14 o 6 -4 2 128.80 138.98 2.90 o 7 -4 2 81.01 84.07 2.98 o -6 -3 2 288.82 282.58 6.58 o -5 -3 2 304.76 290.66 8.88 o -4 -3 2 201.32 190.24 4.40 o -3 -3 2 387.83 397.47 8.71 o -2 -3 2 104.23 91.39 2.62 o -1 -3 2 183.14 157.58 4.25 o 0 -3 2 116.05 113.16 2.38 o 1 -3 2 1082.84 1096.70 17.60 o 2 -3 2 178.80 176.99 3.04 o 3 -3 2 2330.73 2287.51 50.68 o 4 -3 2 331.64 339.93 7.44 o 5 -3 2 801.64 838.14 18.08 o 6 -3 2 323.23 328.55 6.42 o 7 -3 2 167.80 172.41 4.13 o -6 -2 2 321.21 330.77 12.80 o -5 -2 2 387.96 356.83 16.61 o -4 -2 2 494.30 496.62 9.33 o -3 -2 2 384.39 378.26 7.12 o -2 -2 2 567.15 528.91 13.97 o -1 -2 2 259.13 247.82 6.48 o 0 -2 2 161.72 129.53 3.16 o 1 -2 2 482.25 462.04 10.25 o 2 -2 2 1143.93 1094.12 16.93 o 3 -2 2 210.60 212.37 5.48 o 4 -2 2 1616.13 1712.56 37.40 o 5 -2 2 114.88 123.97 2.26 o 6 -2 2 448.05 454.29 8.74 o 7 -2 2 158.05 157.68 3.35 o -7 -1 2 310.76 298.59 11.70 o -6 -1 2 77.00 70.59 3.35 o -5 -1 2 550.58 526.60 16.36 o -4 -1 2 1181.71 1187.60 25.92 o -3 -1 2 706.52 697.98 15.41 o 0 -1 2 722.03 693.81 18.03 o 2 -1 2 823.29 836.25 12.00 o 3 -1 2 1231.73 1211.60 21.87 o 4 -1 2 599.97 623.40 10.49 o 5 -1 2 514.21 523.18 9.99 o 6 -1 2 84.19 85.75 1.95 o 7 -1 2 302.03 306.48 6.10 o -7 0 2 77.62 77.26 3.69 o -6 0 2 361.59 354.10 13.44 o -5 0 2 319.07 324.14 7.38 o -4 0 2 1474.63 1503.03 32.97 o -3 0 2 1013.91 1042.51 23.13 o -2 0 2 1926.94 1977.31 42.74 o -1 0 2 1604.44 1442.66 52.62 o 0 0 2 655.47 637.76 14.26 o 1 0 2 692.36 679.42 11.53 o 2 0 2 821.91 847.96 12.89 o 3 0 2 708.34 696.58 9.80 o 4 0 2 908.29 874.78 16.73 o 5 0 2 380.33 378.26 7.34 o 6 0 2 641.23 661.76 12.68 o 7 0 2 110.71 112.30 2.55 o -7 1 2 257.29 252.40 9.92 o -6 1 2 375.09 377.78 10.08 o -5 1 2 1284.81 1289.79 28.35 o -4 1 2 106.90 105.15 3.07 o -3 1 2 2944.12 3044.70 67.21 o -2 1 2 31.56 27.77 0.90 o -1 1 2 15.08 31.60 0.51 o 0 1 2 733.05 700.84 11.51 o 1 1 2 490.40 610.84 8.66 o 2 1 2 210.31 210.03 3.04 o 3 1 2 820.04 797.33 10.99 o 4 1 2 128.08 130.73 2.32 o 5 1 2 1026.53 1048.95 19.88 o 6 1 2 320.42 318.77 6.34 o -7 2 2 78.56 77.33 3.62 o -6 2 2 718.88 750.54 19.51 o -5 2 2 161.36 165.06 3.82 o -4 2 2 922.08 957.74 18.59 o -3 2 2 660.74 678.74 13.16 o -2 2 2 1263.36 1210.85 20.53 o -1 2 2 352.19 334.37 4.15 o 0 2 2 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