#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:52:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180924 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200428.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_2200428_Fobs loop_ _publ_author_name 'Kim, Tae Ho' 'Park, Ki-Min' 'Lee, Shim Sung' 'Kim, Jae Sang' 'Kim, Jineun' _publ_section_title ; The sandwich dimeric form of a Cs^I^ complex of 18-crown-6 with bridging iodide ions ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m357 _journal_page_last m358 _journal_volume 57 _journal_year 2001 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.195 _cell_angle_gamma 90.000 _cell_length_a 15.4360 _cell_length_b 17.4317 _cell_length_c 8.1756 _exptl_crystal_F_000 1124.00 _reflns_d_resolution_high 0.7496 _cod_data_source_file cf6095Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cscxab in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 412.21 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' '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 1176.43 1596.51 16.77 o 4 0 0 16.92 110.98 42.67 o 6 0 0 101295.58 95011.45 2708.00 o 8 0 0 3844.79 3657.04 88.15 o 10 0 0 13722.98 13485.47 508.71 o 12 0 0 7817.94 8573.30 97.00 o 14 0 0 2019.67 1980.87 49.59 o 16 0 0 1952.25 1940.75 53.24 o 18 0 0 2611.41 2519.84 63.45 o 1 1 0 18593.63 9383.88 557.57 o 3 1 0 14713.01 15131.52 379.62 o 5 1 0 41273.21 39507.05 905.68 o 7 1 0 17341.72 18156.12 283.19 o 9 1 0 2413.54 2346.53 50.08 o 11 1 0 9944.23 9780.19 154.92 o 13 1 0 1877.03 1823.67 32.23 o 15 1 0 608.67 597.97 22.61 o 17 1 0 2065.30 1960.39 38.93 o 19 1 0 184.53 203.19 21.14 o 0 2 0 28193.62 31389.00 164.83 o 2 2 0 4065.41 4349.26 80.59 o 4 2 0 62463.25 58327.39 1936.82 o 6 2 0 8244.70 8301.37 176.34 o 8 2 0 6363.80 6610.79 88.16 o 10 2 0 6838.35 7047.24 100.60 o 12 2 0 3583.31 3615.24 49.67 o 14 2 0 3888.02 3832.84 83.87 o 16 2 0 33.29 52.51 15.99 o 18 2 0 247.65 249.01 20.63 o 1 3 0 7246.06 7707.09 236.08 o 3 3 0 110720.52 92583.54 4692.31 o 5 3 0 575.50 669.12 47.04 o 7 3 0 3419.01 3205.44 67.06 o 9 3 0 35432.22 34048.58 496.64 o 11 3 0 141.83 168.54 10.29 o 13 3 0 3078.37 3109.68 52.88 o 15 3 0 7347.23 7045.81 68.07 o 17 3 0 0.35 -6.85 16.41 o 19 3 0 377.91 428.30 29.17 o 0 4 0 2251.27 2235.79 74.76 o 2 4 0 44170.08 40461.47 1807.68 o 4 4 0 40691.31 39503.08 634.99 o 6 4 0 414.21 545.57 26.74 o 8 4 0 28282.94 28927.98 638.67 o 10 4 0 14459.91 14539.64 350.55 o 12 4 0 1292.56 1290.54 20.48 o 14 4 0 7651.63 7693.21 68.85 o 16 4 0 1234.21 1251.44 35.37 o 18 4 0 24.50 -1.86 20.06 o 1 5 0 6703.40 7312.09 107.69 o 3 5 0 24774.90 24155.75 576.33 o 5 5 0 7895.87 7753.37 109.38 o 7 5 0 2869.26 2978.23 35.47 o 9 5 0 7153.78 6917.02 139.80 o 11 5 0 3505.07 3485.27 39.06 o 13 5 0 63.23 81.26 15.05 o 15 5 0 1672.60 1563.77 32.74 o 17 5 0 1011.20 1029.89 30.14 o 19 5 0 1.53 10.21 30.63 o 0 6 0 130393.58 129893.96 5870.76 o 2 6 0 1.30 113.83 60.18 o 4 6 0 3381.75 3261.18 25.18 o 6 6 0 50894.32 49183.52 1457.15 o 8 6 0 43.82 36.32 10.74 o 10 6 0 2953.74 2888.65 37.37 o 12 6 0 9681.45 10195.05 213.57 o 14 6 0 48.67 71.39 15.89 o 16 6 0 442.40 493.39 22.43 o 18 6 0 1675.47 1637.39 37.88 o 1 7 0 47553.23 48077.36 184.31 o 3 7 0 74.76 288.03 114.47 o 5 7 0 34952.17 32990.29 473.70 o 7 7 0 17425.27 18052.28 346.28 o 9 7 0 25.56 44.82 11.68 o 11 7 0 13103.34 13039.70 186.12 o 13 7 0 3403.95 3433.55 156.08 o 15 7 0 2.78 -9.74 14.33 o 17 7 0 2729.44 2629.60 111.22 o 19 7 0 327.53 342.06 35.74 o 0 8 0 36643.73 37315.18 703.44 o 2 8 0 5510.23 6586.48 94.68 o 4 8 0 1569.07 1674.71 21.87 o 6 8 0 18766.59 19372.16 193.70 o 8 8 0 1215.97 1426.33 17.97 o 10 8 0 11.62 14.54 14.65 o 12 8 0 3220.90 3326.82 74.87 o 14 8 0 604.24 669.30 24.09 o 16 8 0 28.06 59.98 16.93 o 18 8 0 629.07 668.47 43.03 o 1 9 0 56.49 101.75 12.63 o 3 9 0 31516.95 31992.82 221.71 o 5 9 0 36.24 49.19 27.58 o 7 9 0 845.60 915.55 13.91 o 9 9 0 13470.92 13321.94 192.96 o 11 9 0 176.69 181.27 11.45 o 13 9 0 302.25 332.86 31.73 o 15 9 0 2629.09 2854.62 165.56 o 17 9 0 88.44 81.40 18.30 o 0 10 0 295.84 315.31 13.48 o 2 10 0 26418.20 27752.37 267.50 o 4 10 0 20052.73 19954.41 264.96 o 6 10 0 312.42 483.88 24.33 o 8 10 0 14103.58 14116.33 300.86 o 10 10 0 6654.16 6662.59 162.96 o 12 10 0 71.33 57.50 13.45 o 14 10 0 5044.38 5138.94 411.34 o 16 10 0 927.25 840.71 75.49 o 18 10 0 1.28 -8.75 29.17 o 1 11 0 4.01 -8.37 8.37 o 3 11 0 23024.98 22926.75 294.85 o 5 11 0 17.50 19.80 11.68 o 7 11 0 595.59 620.61 13.44 o 9 11 0 10282.22 10435.58 141.68 o 11 11 0 200.27 216.47 33.66 o 13 11 0 213.70 170.68 36.10 o 15 11 0 1846.08 2017.50 145.50 o 17 11 0 90.79 109.29 19.81 o 0 12 0 10845.72 11177.01 113.41 o 2 12 0 42.63 65.57 9.63 o 4 12 0 178.86 193.51 14.80 o 6 12 0 14279.84 14273.18 336.55 o 8 12 0 3.36 6.05 9.77 o 10 12 0 77.73 70.19 10.39 o 12 12 0 4324.58 4571.40 177.42 o 14 12 0 364.74 350.69 21.90 o 16 12 0 37.94 35.74 24.80 o 1 13 0 13537.08 14208.10 71.59 o 3 13 0 230.32 239.54 12.11 o 5 13 0 9584.63 9926.83 195.38 o 7 13 0 4947.95 4971.84 56.96 o 9 13 0 184.10 178.43 10.44 o 11 13 0 4902.25 5040.00 211.00 o 13 13 0 1340.43 1445.54 43.76 o 15 13 0 5.82 37.20 24.80 o 0 14 0 35048.68 34923.29 230.10 o 2 14 0 693.72 718.55 15.37 o 4 14 0 146.79 133.79 26.89 o 6 14 0 12972.70 13083.80 63.06 o 8 14 0 53.06 65.94 15.14 o 10 14 0 818.61 847.60 43.64 o 12 14 0 1322.57 1185.89 38.65 o 14 14 0 28.03 24.07 24.07 o 16 14 0 124.83 126.17 29.90 o 1 15 0 1248.57 1132.38 35.01 o 3 15 0 4794.38 5027.28 54.12 o 5 15 0 1132.96 1068.11 48.87 o 7 15 0 135.12 133.00 11.98 o 9 15 0 2091.52 2246.45 37.59 o 11 15 0 543.60 534.60 37.20 o 0 16 0 565.91 616.29 33.55 o 2 16 0 5377.12 5194.30 79.50 o 4 16 0 6640.16 6769.81 282.98 o 6 16 0 301.45 295.34 21.40 o 8 16 0 2693.30 2806.27 40.10 o 10 16 0 1350.22 1473.25 51.05 o 12 16 0 9.41 -28.44 28.44 o 1 17 0 177.33 165.37 36.83 o 3 17 0 8109.46 7823.90 125.81 o 5 17 0 56.82 60.87 20.06 o 7 17 0 330.76 336.24 23.19 o 9 17 0 3725.88 3753.21 66.73 o 11 17 0 0.70 -27.71 28.44 o 13 17 0 175.18 204.94 35.01 o 0 18 0 543.23 589.30 33.55 o 2 18 0 505.18 438.65 29.17 o 4 18 0 803.40 756.99 36.10 o 6 18 0 892.69 997.50 49.23 o 8 18 0 572.24 516.79 25.34 o 10 18 0 374.53 336.95 35.01 o 12 18 0 555.81 662.96 43.76 o 1 19 0 1735.83 1662.57 36.36 o 3 19 0 289.02 263.95 21.07 o 5 19 0 1612.20 1698.90 37.90 o 7 19 0 840.71 924.83 31.46 o 9 19 0 129.72 182.33 32.82 o 11 19 0 862.96 979.49 48.87 o 0 20 0 5229.69 4799.01 86.06 o 2 20 0 5.97 7.29 19.69 o 4 20 0 230.39 224.95 21.40 o 6 20 0 2696.63 2645.48 118.52 o 8 20 0 6.85 33.40 21.88 o 10 20 0 187.18 162.64 34.28 o 1 21 0 732.42 620.73 33.18 o 3 21 0 290.40 295.93 22.94 o 5 21 0 789.37 753.11 55.79 o 7 21 0 347.25 347.30 41.94 o 0 22 0 387.55 412.07 35.74 o 2 22 0 389.21 414.31 25.52 o 4 22 0 497.58 533.95 27.59 o 6 22 0 236.63 223.67 23.98 o 1 23 0 48.16 50.32 20.63 o 3 23 0 1482.24 1465.16 93.35 o -18 0 1 1358.76 1317.17 47.41 o -16 0 1 4499.69 4795.36 80.96 o -14 0 1 223.27 212.96 23.34 o -12 0 1 8113.27 8758.55 97.00 o -10 0 1 20528.41 20706.04 702.35 o -8 0 1 55.07 140.89 11.35 o -6 0 1 47215.86 46588.05 1075.40 o -4 0 1 53243.46 51432.79 239.22 o -2 0 1 4633.62 5335.78 152.43 o 0 0 1 59244.84 49729.51 258.91 o 2 0 1 26988.66 22751.52 132.01 o 4 0 1 778.54 1048.81 87.88 o 6 0 1 62677.24 61378.30 2781.67 o 8 0 1 13501.03 13190.60 129.82 o 10 0 1 188.57 160.56 15.68 o 12 0 1 14712.39 14491.83 135.66 o 14 0 1 1170.06 1129.74 39.38 o 16 0 1 5.99 -13.86 18.96 o 18 0 1 2978.26 2850.96 69.29 o -19 1 1 14.58 7.49 17.27 o -17 1 1 3393.70 3121.94 70.38 o -15 1 1 15.40 37.50 14.93 o -13 1 1 641.86 738.37 22.43 o -11 1 1 24932.45 24564.30 684.36 o -9 1 1 4.75 40.68 19.11 o -7 1 1 990.93 947.56 41.55 o -5 1 1 58280.73 54088.91 893.16 o -3 1 1 57040.22 53984.73 1357.04 o -1 1 1 3971.81 3773.56 24.80 o 1 1 1 61890.05 46944.96 7756.81 o 3 1 1 11278.15 10969.21 242.63 o 5 1 1 15025.42 14748.25 159.69 o 7 1 1 32259.95 32245.48 496.77 o 9 1 1 9500.64 9285.80 153.48 o 11 1 1 7780.09 7721.07 93.77 o 13 1 1 11204.06 11130.61 65.32 o 15 1 1 619.81 587.27 22.67 o 17 1 1 619.06 615.98 25.27 o 19 1 1 917.00 794.91 33.91 o -18 2 1 0.55 11.05 17.00 o -16 2 1 163.83 202.06 17.44 o -14 2 1 6034.27 6230.69 61.11 o -12 2 1 1.07 23.87 11.36 o -10 2 1 355.53 410.67 11.60 o -8 2 1 22192.42 22987.00 425.43 o -6 2 1 2870.31 3146.14 62.67 o -4 2 1 1077.26 1216.24 36.32 o -2 2 1 63093.50 56409.55 2511.38 o 0 2 1 1049.50 1433.14 17.50 o 2 2 1 698.80 832.96 39.38 o 4 2 1 43437.29 41472.36 1777.08 o 6 2 1 6809.13 7086.91 146.64 o 8 2 1 149.66 179.14 14.29 o 10 2 1 12514.03 13289.31 128.79 o 12 2 1 1955.27 2047.52 34.79 o 14 2 1 798.18 827.55 36.85 o 16 2 1 2329.24 2156.16 51.42 o 18 2 1 436.24 422.65 23.21 o -19 3 1 1494.08 1453.71 85.70 o -17 3 1 33.69 42.94 16.41 o -15 3 1 1656.44 1725.22 34.03 o -13 3 1 14159.40 13902.20 93.86 o -11 3 1 792.99 715.79 27.60 o -9 3 1 21970.50 22172.38 335.13 o -7 3 1 57521.50 54658.08 1314.72 o -5 3 1 2114.30 2228.99 25.51 o -3 3 1 159195.84 139202.08 9727.19 o -1 3 1 6504.06 6970.69 59.44 o 1 3 1 6204.03 7094.11 330.21 o 3 3 1 90538.86 79150.15 3736.14 o 5 3 1 17931.69 17640.80 332.84 o 7 3 1 6503.45 6911.84 163.91 o 9 3 1 19376.76 19399.95 423.82 o 11 3 1 9539.70 9780.08 153.75 o 13 3 1 110.28 97.57 14.40 o 15 3 1 6113.32 5881.26 84.60 o 17 3 1 701.33 721.23 26.82 o 19 3 1 3.74 14.42 18.82 o -18 4 1 161.34 178.74 20.03 o -16 4 1 27.23 35.02 19.69 o -14 4 1 8525.33 8396.75 71.94 o -12 4 1 555.76 573.92 16.54 o -10 4 1 485.69 485.21 11.44 o -8 4 1 36821.19 36347.53 770.84 o -6 4 1 10.50 54.83 13.72 o -4 4 1 1450.80 1450.21 18.15 o -2 4 1 90414.38 85300.27 1653.78 o 0 4 1 319.20 356.69 13.59 o 2 4 1 8689.48 8617.32 116.15 o 4 4 1 62590.22 57748.01 1473.81 o 6 4 1 628.35 709.92 10.39 o 8 4 1 3564.16 3397.58 70.21 o 10 4 1 21928.72 22056.71 488.03 o 12 4 1 279.55 327.28 14.57 o 14 4 1 1610.67 1622.07 24.97 o 16 4 1 3870.58 3862.58 52.86 o 18 4 1 71.01 76.17 20.79 o -19 5 1 318.60 358.83 37.93 o -17 5 1 1070.19 1023.84 30.66 o -15 5 1 254.97 301.11 44.49 o -13 5 1 870.94 827.04 23.19 o -11 5 1 5087.78 4887.96 115.53 o -9 5 1 1561.20 1647.49 24.63 o -7 5 1 5067.51 4936.29 49.69 o -5 5 1 18564.71 18297.44 114.99 o -3 5 1 5799.40 5937.47 73.74 o -1 5 1 9991.89 10067.17 159.59 o 1 5 1 62240.43 59745.55 2668.34 o 3 5 1 17466.23 17194.68 407.50 o 5 5 1 1097.39 1287.85 18.15 o 7 5 1 10269.43 10250.56 103.33 o 9 5 1 7066.80 6952.39 128.22 o 11 5 1 98.97 95.67 11.51 o 13 5 1 1583.23 1567.56 65.38 o 15 5 1 1219.95 1315.24 42.67 o 17 5 1 36.95 58.50 28.81 o 19 5 1 266.24 231.93 32.82 o -18 6 1 743.90 715.42 53.97 o -16 6 1 2788.04 2883.52 189.26 o -14 6 1 80.71 51.42 14.44 o -12 6 1 6321.91 6269.55 61.59 o -10 6 1 12447.62 12068.95 73.27 o -8 6 1 550.41 602.85 11.22 o -6 6 1 28606.27 28303.38 641.20 o -4 6 1 29291.51 29665.58 211.27 o -2 6 1 1847.99 2292.94 76.43 o 0 6 1 54037.93 53551.50 2422.25 o 2 6 1 22829.88 22954.94 627.94 o 4 6 1 690.62 772.46 23.79 o 6 6 1 38468.05 37994.06 536.25 o 8 6 1 7353.50 7498.52 129.51 o 10 6 1 105.66 126.00 12.84 o 12 6 1 10730.06 11129.83 352.87 o 14 6 1 1270.88 1351.79 24.16 o 16 6 1 10.45 -1.35 20.79 o 18 6 1 1822.47 1831.50 40.73 o -19 7 1 3.35 -32.09 32.09 o -17 7 1 2954.57 3131.50 125.45 o -15 7 1 170.98 170.00 22.24 o -13 7 1 493.32 506.48 17.27 o -11 7 1 18941.23 19066.67 187.66 o -9 7 1 174.08 175.46 10.95 o -7 7 1 3043.11 3147.45 75.90 o -5 7 1 51209.71 47313.05 1301.79 o -3 7 1 5408.50 5527.04 96.74 o -1 7 1 114.43 221.91 50.07 o 1 7 1 55954.56 54830.23 1279.39 o 3 7 1 8479.64 8211.03 123.69 o 5 7 1 3309.48 3088.67 26.04 o 7 7 1 34904.82 33576.91 325.05 o 9 7 1 352.60 304.07 11.06 o 11 7 1 5456.91 5400.33 80.88 o 13 7 1 8190.74 8085.02 175.94 o 15 7 1 317.80 336.61 21.13 o 17 7 1 1049.98 1104.81 31.96 o -18 8 1 154.17 122.38 21.90 o -16 8 1 968.23 947.86 30.27 o -14 8 1 848.69 888.92 25.52 o -12 8 1 1933.91 1996.82 51.76 o -10 8 1 3586.73 3604.96 123.05 o -8 8 1 4406.38 4747.66 76.85 o -6 8 1 8124.68 8582.37 96.19 o -4 8 1 7882.68 8385.20 171.03 o -2 8 1 7569.46 8810.06 281.81 o 0 8 1 22044.14 23602.34 520.08 o 2 8 1 7977.43 8382.13 240.96 o 4 8 1 7411.12 7586.27 113.90 o 6 8 1 14013.31 14414.78 86.89 o 8 8 1 987.40 1050.25 13.26 o 10 8 1 2304.95 2405.89 62.21 o 12 8 1 4461.86 4561.18 91.44 o 14 8 1 98.24 134.62 25.53 o 16 8 1 229.51 248.57 28.44 o 18 8 1 761.46 768.96 29.90 o -17 9 1 82.62 101.18 19.09 o -15 9 1 1376.12 1419.60 40.11 o -13 9 1 3065.41 3040.19 100.13 o -11 9 1 304.64 260.75 15.02 o -9 9 1 6436.60 6393.07 102.53 o -7 9 1 10779.87 11143.67 294.94 o -5 9 1 2727.21 2628.57 31.62 o -3 9 1 19267.02 19666.41 511.73 o -1 9 1 26519.62 26907.62 466.98 o 1 9 1 1969.25 1989.42 16.37 o 3 9 1 24415.61 23988.00 459.50 o 5 9 1 5567.09 5796.37 63.90 o 7 9 1 537.56 536.71 10.67 o 9 9 1 11638.70 11873.70 135.69 o 11 9 1 805.27 776.74 16.17 o 13 9 1 106.01 95.38 13.31 o 15 9 1 3105.19 3255.42 180.14 o 17 9 1 128.44 114.60 21.13 o -16 10 1 55.92 32.86 17.13 o -14 10 1 4914.30 5072.41 289.18 o -12 10 1 404.19 439.77 20.63 o -10 10 1 813.73 909.49 37.82 o -8 10 1 24132.45 24292.04 724.05 o -6 10 1 1386.96 1308.03 18.97 o -4 10 1 3326.04 3351.66 27.26 o -2 10 1 43880.33 45080.63 718.71 o 0 10 1 256.21 293.31 30.95 o 2 10 1 4209.00 4296.02 40.60 o 4 10 1 36926.01 36769.57 386.43 o 6 10 1 173.96 179.16 12.23 o 8 10 1 4276.05 4277.44 62.22 o 10 10 1 14076.30 14383.55 486.98 o 12 10 1 13.07 -3.81 10.66 o 14 10 1 993.71 1081.71 51.78 o 16 10 1 2155.66 2270.54 262.19 o 18 10 1 6.59 71.47 33.55 o -17 11 1 85.60 77.31 25.53 o -15 11 1 309.62 275.69 27.71 o -13 11 1 3548.34 3522.14 273.86 o -11 11 1 997.76 1013.68 26.28 o -9 11 1 2551.29 2548.82 72.11 o -7 11 1 6368.80 6267.55 315.87 o -5 11 1 6051.99 6128.34 104.81 o -3 11 1 17244.02 17052.29 169.27 o -1 11 1 2429.41 2497.21 63.27 o 1 11 1 1263.72 1488.39 18.95 o 3 11 1 14907.09 15409.42 164.84 o 5 11 1 1210.09 1267.59 30.42 o 7 11 1 583.82 636.48 12.33 o 9 11 1 3437.10 3333.24 56.64 o 11 11 1 965.18 1013.43 29.05 o 13 11 1 225.02 229.96 18.57 o 15 11 1 1764.54 1788.04 67.83 o 17 11 1 63.44 55.15 21.17 o -16 12 1 529.00 574.71 35.74 o -14 12 1 355.88 320.91 28.44 o -12 12 1 1012.48 1041.66 40.84 o -10 12 1 1906.89 1820.21 170.30 o -8 12 1 3194.06 3074.17 35.23 o -6 12 1 3202.63 3423.24 100.34 o -4 12 1 2666.27 2848.39 49.42 o -2 12 1 4560.19 4443.22 121.85 o 0 12 1 8385.20 8516.76 178.96 o 2 12 1 2273.32 2501.41 60.53 o 4 12 1 3233.36 3229.85 50.72 o 6 12 1 5060.83 5154.12 61.92 o 8 12 1 304.73 351.44 26.03 o 10 12 1 1504.68 1581.04 36.78 o 12 12 1 2618.66 2619.74 30.86 o 14 12 1 92.14 137.75 18.87 o 16 12 1 166.66 157.83 55.06 o -15 13 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