#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/86/2208681.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_2208681_Fobs loop_ _publ_author_name 'Lu, Wen-Jie' 'Zhong, Kai-Long' 'Zhu, Yi-Min' _publ_section_title ; Bis(1,10-phenanthroline-\k^2^N,N')(sulfato-\k^2^O,O')cadmium(II) 1,2-ethanediol solvate ; _journal_coeditor_code NG2021 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m891 _journal_page_last m893 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.115 _cell_angle_gamma 90.000 _cell_length_a 18.0223 _cell_length_b 12.1978 _cell_length_c 13.2366 _exptl_crystal_F_000 1272.00 _reflns_d_resolution_high 0.7496 _[local]_cod_data_source_file ng2021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.90 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 20542.90 22790.75 598.13 o 4 0 0 49077.18 52235.80 1352.98 o 6 0 0 15236.47 15244.10 422.39 o 8 0 0 19671.43 20661.03 571.92 o 10 0 0 24312.06 24940.40 692.73 o 12 0 0 21860.49 22263.71 637.80 o 14 0 0 3189.55 3396.84 245.21 o 16 0 0 2798.28 2880.08 173.23 o 18 0 0 3855.43 3932.55 221.88 o 20 0 0 2027.33 2200.99 178.61 o 1 1 0 18504.17 20067.54 265.53 o 3 1 0 24034.61 25418.80 699.47 o 5 1 0 13962.42 14423.71 279.55 o 7 1 0 7910.24 7865.57 141.98 o 9 1 0 7500.37 7159.79 164.62 o 11 1 0 9671.78 9472.30 180.27 o 13 1 0 2035.73 1953.40 65.82 o 15 1 0 6045.81 5780.30 144.75 o 17 1 0 21.39 10.66 33.72 o 19 1 0 772.21 906.75 123.77 o 0 2 0 51420.70 51614.07 777.57 o 2 2 0 3153.72 3037.34 48.54 o 4 2 0 8845.29 9652.43 273.65 o 6 2 0 22.12 51.76 17.97 o 8 2 0 2604.46 2553.47 62.15 o 10 2 0 1901.17 1965.61 58.39 o 12 2 0 2044.76 2112.72 66.62 o 14 2 0 154.56 203.30 38.40 o 16 2 0 103.21 36.34 36.62 o 18 2 0 1547.00 1684.21 101.66 o 20 2 0 108.25 108.80 51.65 o 1 3 0 229.79 154.32 9.09 o 3 3 0 18629.21 19947.12 290.01 o 5 3 0 577.18 480.33 21.16 o 7 3 0 3923.03 4053.18 84.41 o 9 3 0 3014.83 2782.93 69.21 o 11 3 0 5746.74 5269.43 129.63 o 13 3 0 2572.68 2470.85 99.80 o 15 3 0 3667.21 3882.51 139.02 o 17 3 0 47.12 60.90 38.95 o 19 3 0 330.98 280.80 60.21 o 0 4 0 2586.74 2707.57 56.51 o 2 4 0 2286.36 2417.37 44.78 o 4 4 0 1.69 -7.25 7.25 o 6 4 0 2280.41 2262.88 56.98 o 8 4 0 3831.54 3739.73 131.45 o 10 4 0 380.87 406.46 28.90 o 12 4 0 45.58 32.91 25.97 o 14 4 0 42.47 49.96 32.21 o 16 4 0 213.94 191.54 45.97 o 18 4 0 160.64 127.44 45.97 o 1 5 0 12852.92 13089.94 204.91 o 3 5 0 28482.77 30715.80 444.75 o 5 5 0 11891.67 11857.64 187.03 o 7 5 0 19342.44 20096.84 286.59 o 9 5 0 6892.07 7115.71 140.93 o 11 5 0 4747.11 4472.29 136.63 o 13 5 0 3412.16 3402.43 191.63 o 15 5 0 1163.51 1359.41 110.58 o 17 5 0 1050.50 1112.53 70.60 o 19 5 0 431.63 569.95 106.81 o 0 6 0 6775.64 7109.07 168.13 o 2 6 0 20226.41 20215.71 335.99 o 4 6 0 1965.94 1730.48 48.12 o 6 6 0 4571.70 4654.86 86.59 o 8 6 0 4756.66 4734.80 91.20 o 10 6 0 1742.30 1783.59 52.12 o 12 6 0 1376.30 1443.20 76.64 o 14 6 0 811.76 864.73 119.91 o 16 6 0 218.05 264.60 81.50 o 18 6 0 1364.56 1566.77 155.28 o 1 7 0 1927.23 1839.91 65.25 o 3 7 0 860.74 787.04 25.58 o 5 7 0 880.17 723.69 29.52 o 7 7 0 2782.37 2767.77 64.38 o 9 7 0 1416.63 1481.38 46.96 o 11 7 0 2305.29 2239.27 136.70 o 13 7 0 150.23 144.73 37.73 o 15 7 0 825.99 823.59 74.32 o 17 7 0 86.22 59.55 36.63 o 0 8 0 29429.50 29013.29 579.92 o 2 8 0 6019.83 5472.31 120.07 o 4 8 0 10554.42 10159.61 245.53 o 6 8 0 9274.21 9025.07 180.43 o 8 8 0 9707.23 9742.74 193.52 o 10 8 0 5123.24 4793.91 155.30 o 12 8 0 4086.57 3866.88 141.29 o 14 8 0 1211.46 1429.51 107.44 o 16 8 0 1418.80 1610.70 142.44 o 1 9 0 77.38 42.64 20.65 o 3 9 0 3289.08 3190.49 78.49 o 5 9 0 4313.80 4314.68 111.08 o 7 9 0 2393.96 2366.44 88.95 o 9 9 0 1402.89 1301.16 77.37 o 11 9 0 677.42 685.89 65.90 o 13 9 0 554.05 467.41 58.94 o 15 9 0 913.55 1055.87 155.10 o 17 9 0 408.17 482.89 59.66 o 0 10 0 5936.71 5876.56 169.94 o 2 10 0 327.79 319.92 46.69 o 4 10 0 521.01 541.51 42.97 o 6 10 0 665.78 648.74 47.08 o 8 10 0 393.57 418.74 51.49 o 10 10 0 578.93 623.44 64.39 o 12 10 0 536.44 591.27 68.61 o 14 10 0 72.73 110.03 47.28 o 16 10 0 17.96 82.37 43.82 o 1 11 0 223.39 198.42 26.72 o 3 11 0 2523.53 2584.20 75.64 o 5 11 0 1938.52 1898.17 75.93 o 7 11 0 1565.27 1527.89 87.86 o 9 11 0 1232.25 1248.66 85.14 o 11 11 0 699.16 785.20 78.91 o 13 11 0 267.66 334.19 71.89 o 15 11 0 770.65 717.59 85.75 o 0 12 0 0.06 22.17 30.15 o 2 12 0 176.01 107.34 28.33 o 4 12 0 45.27 29.12 27.99 o 6 12 0 2.74 -10.20 28.60 o 8 12 0 22.81 -21.83 33.71 o 10 12 0 77.19 64.05 41.79 o 12 12 0 73.15 181.93 107.44 o 1 13 0 2170.99 2381.99 79.45 o 3 13 0 2325.73 2439.38 94.62 o 5 13 0 1733.54 1741.92 80.21 o 7 13 0 1064.85 1149.62 90.12 o 9 13 0 914.53 1047.44 109.05 o 11 13 0 793.89 715.41 85.00 o 0 14 0 807.09 795.29 75.99 o 2 14 0 764.28 913.19 56.58 o 4 14 0 852.45 824.15 64.66 o 6 14 0 288.01 327.25 58.88 o 8 14 0 475.47 404.71 68.23 o 10 14 0 384.74 539.81 101.06 o 1 15 0 302.76 275.95 55.66 o 3 15 0 118.31 100.56 39.37 o 5 15 0 459.30 442.55 70.44 o 7 15 0 41.52 45.46 50.86 o 0 16 0 618.04 552.23 76.48 o 2 16 0 1265.15 1459.80 91.75 o -21 1 1 871.91 992.82 96.23 o -19 1 1 2153.14 2417.98 124.31 o -17 1 1 3063.54 3092.00 246.20 o -15 1 1 781.11 915.15 80.33 o -13 1 1 8767.17 8628.66 150.43 o -11 1 1 11164.60 10915.67 173.47 o -9 1 1 24180.96 23992.00 453.04 o -7 1 1 24696.54 24117.16 378.33 o -5 1 1 10986.98 11971.37 192.15 o -3 1 1 228.75 259.48 19.74 o -1 1 1 52784.36 55064.20 645.33 o 1 1 1 8821.22 9448.53 201.58 o 3 1 1 593.25 806.93 29.38 o 5 1 1 9130.44 10220.55 364.50 o 7 1 1 13736.09 14167.57 288.27 o 9 1 1 14041.87 13751.71 365.84 o 11 1 1 3568.59 3272.25 103.41 o 13 1 1 3377.24 3152.32 172.96 o 15 1 1 501.22 513.75 55.43 o 17 1 1 1298.36 1407.72 98.17 o 19 1 1 873.78 1045.55 92.89 o -20 2 1 522.66 548.82 73.54 o -18 2 1 162.31 202.31 48.74 o -16 2 1 3034.90 2836.45 144.15 o -14 2 1 23.73 14.06 20.91 o -12 2 1 640.43 806.02 66.89 o -10 2 1 2029.20 2266.01 76.72 o -8 2 1 7974.55 8871.70 155.87 o -6 2 1 16585.53 17963.46 285.12 o -4 2 1 3693.04 3919.46 71.11 o -2 2 1 8156.81 8488.32 118.87 o 0 2 1 183.55 131.31 7.13 o 2 2 1 125533.84 137370.48 2569.98 o 4 2 1 14560.12 15266.72 417.36 o 6 2 1 3056.03 2909.20 80.19 o 8 2 1 3997.69 4305.81 112.79 o 10 2 1 709.13 843.51 46.65 o 12 2 1 536.67 561.95 40.08 o 14 2 1 1430.39 1396.84 105.37 o 16 2 1 7.22 5.21 48.11 o 18 2 1 421.76 393.04 73.24 o -19 3 1 1330.80 1405.80 98.64 o -17 3 1 254.86 298.21 50.87 o -15 3 1 981.63 1112.70 60.24 o -13 3 1 1014.80 1044.93 62.35 o -11 3 1 7150.41 7183.58 141.59 o -9 3 1 3891.69 3866.66 85.38 o -7 3 1 154.92 119.69 13.32 o -5 3 1 4512.63 4767.92 98.14 o -3 3 1 9318.46 9655.53 138.30 o -1 3 1 4334.21 4709.37 79.69 o 1 3 1 169665.47 177406.14 2037.06 o 3 3 1 8210.00 9673.11 140.23 o 5 3 1 7305.07 7755.01 170.43 o 7 3 1 529.55 424.29 51.55 o 9 3 1 3791.17 3854.74 90.24 o 11 3 1 3829.35 3845.75 95.59 o 13 3 1 2636.13 2633.53 106.28 o 15 3 1 389.28 419.28 123.59 o 17 3 1 553.70 605.21 67.26 o 19 3 1 251.76 133.55 53.54 o -20 4 1 1995.46 2146.04 121.56 o -18 4 1 2163.38 2202.38 114.21 o -16 4 1 4624.33 4698.45 132.26 o -14 4 1 8448.09 8297.65 220.86 o -12 4 1 2101.48 1973.85 83.93 o -10 4 1 21324.94 22081.40 362.88 o -8 4 1 12728.54 12431.11 322.08 o -6 4 1 26293.41 25595.60 596.89 o -4 4 1 12428.15 11432.47 206.88 o -2 4 1 13089.29 12396.93 158.03 o 0 4 1 15967.85 15146.32 189.57 o 2 4 1 122300.91 127529.29 1857.48 o 4 4 1 24243.51 24021.00 427.98 o 6 4 1 7652.07 6948.53 130.87 o 8 4 1 9456.86 9591.32 177.00 o 10 4 1 11455.49 11792.50 216.72 o 12 4 1 9702.85 9416.82 239.47 o 14 4 1 4407.16 4520.03 153.14 o 16 4 1 3487.59 3349.03 135.67 o 18 4 1 183.32 221.44 54.95 o -19 5 1 804.01 917.85 86.58 o -17 5 1 516.03 550.74 64.36 o -15 5 1 772.68 848.60 56.48 o -13 5 1 1668.04 1676.37 82.58 o -11 5 1 2055.96 1906.65 81.59 o -9 5 1 3857.53 3767.80 85.81 o -7 5 1 6478.50 6587.22 114.06 o -5 5 1 6365.82 6241.45 168.33 o -3 5 1 8996.55 9066.77 123.59 o -1 5 1 1414.15 1153.81 35.05 o 1 5 1 1527.56 1404.22 36.38 o 3 5 1 56.09 15.93 9.04 o 5 5 1 17110.28 17411.37 310.81 o 7 5 1 5864.85 5833.59 103.33 o 9 5 1 2968.02 2938.97 77.71 o 11 5 1 1301.31 1270.00 52.52 o 13 5 1 1033.77 1151.09 148.19 o 15 5 1 599.17 573.79 117.04 o 17 5 1 1803.92 1825.99 150.61 o -18 6 1 68.62 144.33 69.83 o -16 6 1 818.66 850.24 71.69 o -14 6 1 697.11 871.84 68.92 o -12 6 1 999.39 1013.22 108.16 o -10 6 1 3384.30 3412.37 91.37 o -8 6 1 1362.45 1307.91 40.16 o -6 6 1 3118.16 2950.95 62.77 o -4 6 1 1457.81 1293.18 36.28 o -2 6 1 5738.87 5838.31 117.59 o 0 6 1 8656.18 8484.38 142.91 o 2 6 1 16984.62 18679.83 267.59 o 4 6 1 3672.75 3440.27 82.78 o 6 6 1 210.30 270.25 20.75 o 8 6 1 701.05 597.78 47.13 o 10 6 1 1524.93 1527.09 49.79 o 12 6 1 1492.24 1451.74 62.65 o 14 6 1 778.63 989.83 115.07 o 16 6 1 161.70 18.67 60.50 o 18 6 1 93.33 75.22 75.22 o -19 7 1 634.01 748.10 82.07 o -17 7 1 465.89 484.46 52.71 o -15 7 1 864.64 811.30 82.49 o -13 7 1 2542.17 2553.43 109.19 o -11 7 1 4998.74 4733.48 119.05 o -9 7 1 4331.41 3965.10 83.26 o -7 7 1 2875.17 2797.52 63.89 o -5 7 1 8261.20 8376.09 137.70 o -3 7 1 8166.92 7951.02 117.28 o -1 7 1 15936.46 15767.78 342.93 o 1 7 1 13972.12 13649.67 208.15 o 3 7 1 51.73 3.09 14.23 o 5 7 1 8183.80 8273.42 136.51 o 7 7 1 2593.63 2518.86 75.25 o 9 7 1 2277.30 2187.52 71.44 o 11 7 1 2239.55 2248.78 142.35 o 13 7 1 1385.19 1400.04 87.83 o 15 7 1 429.11 403.21 59.05 o 17 7 1 717.42 753.41 79.20 o -18 8 1 19.55 70.76 38.04 o -16 8 1 5.21 67.73 33.58 o -14 8 1 299.35 188.64 43.88 o -12 8 1 160.64 104.04 41.38 o -10 8 1 5.26 10.44 27.73 o -8 8 1 2.91 -16.45 16.45 o -6 8 1 28.70 30.76 21.27 o -4 8 1 234.56 190.56 24.69 o -2 8 1 0.28 -9.21 9.56 o 0 8 1 51.86 39.51 16.81 o 2 8 1 195.24 231.96 24.99 o 4 8 1 213.85 136.35 32.77 o 6 8 1 36.32 9.01 20.53 o 8 8 1 74.36 72.94 23.27 o 10 8 1 0.01 -26.62 26.62 o 12 8 1 50.92 13.41 44.16 o 14 8 1 65.90 37.31 39.74 o 16 8 1 0.09 -65.07 65.07 o -17 9 1 1247.14 1429.01 86.88 o -15 9 1 187.50 148.23 53.26 o -13 9 1 3111.29 3115.31 131.38 o -11 9 1 1998.88 2212.47 103.88 o -9 9 1 2607.83 2598.92 108.55 o -7 9 1 2671.11 2615.66 113.10 o -5 9 1 2484.54 2289.97 74.63 o -3 9 1 1626.99 1473.28 60.39 o -1 9 1 9074.78 9181.39 270.66 o 1 9 1 2495.19 2386.02 66.33 o 3 9 1 3419.49 3399.65 81.96 o 5 9 1 1476.21 1541.18 62.63 o 7 9 1 2617.05 2641.52 84.67 o 9 9 1 2711.81 2686.20 114.56 o 11 9 1 1785.01 1892.26 144.06 o 13 9 1 1752.46 1882.70 104.74 o 15 9 1 862.65 873.99 144.96 o -16 10 1 929.26 985.00 74.10 o -14 10 1 508.26 471.32 51.73 o -12 10 1 455.71 480.84 68.21 o -10 10 1 164.08 147.97 44.02 o -8 10 1 412.89 534.85 62.92 o -6 10 1 587.72 694.47 54.02 o -4 10 1 1593.14 1645.22 66.53 o -2 10 1 2202.63 2171.64 109.16 o 0 10 1 1666.51 1715.19 87.06 o 2 10 1 3661.14 3874.84 92.60 o 4 10 1 1801.87 1725.78 69.29 o 6 10 1 642.56 685.92 48.63 o 8 10 1 302.28 319.80 64.09 o 10 10 1 694.36 679.18 77.10 o 12 10 1 454.99 406.36 59.91 o 14 10 1 925.72 790.49 83.65 o -15 11 1 132.08 125.33 51.16 o -13 11 1 286.14 221.23 54.53 o -11 11 1 689.35 642.10 69.56 o -9 11 1 1244.60 1243.79 84.93 o -7 11 1 1660.89 1674.94 91.28 o -5 11 1 1629.19 1549.77 124.11 o -3 11 1 1442.93 1415.40 55.71 o -1 11 1 813.59 828.23 46.09 o 1 11 1 4021.20 3901.82 115.43 o 3 11 1 1067.60 1140.35 67.51 o 5 11 1 1127.21 1146.16 61.54 o 7 11 1 1451.44 1369.01 67.71 o 9 11 1 571.87 560.23 63.06 o 11 11 1 205.46 247.62 82.04 o 13 11 1 281.88 305.17 61.39 o -14 12 1 1623.19 1720.66 115.67 o -12 12 1 1362.09 1396.03 102.76 o -10 12 1 2324.52 2302.12 117.63 o -8 12 1 3479.85 3537.73 143.07 o -6 12 1 4775.63 4647.25 164.70 o -4 12 1 5420.20 5230.31 159.62 o -2 12 1 5034.86 4897.20 116.10 o 0 12 1 3077.48 3056.04 87.26 o 2 12 1 6750.34 6581.54 140.70 o 4 12 1 4208.39 4173.21 127.55 o 6 12 1 4749.34 4544.55 159.99 o 8 12 1 1334.92 1526.39 96.87 o 10 12 1 1532.90 1470.75 98.47 o 12 12 1 1296.82 1546.13 230.04 o -13 13 1 951.15 963.39 97.37 o -11 13 1 283.07 228.14 58.70 o -9 13 1 1252.14 1199.64 94.49 o -7 13 1 1077.63 1354.13 116.68 o -5 13 1 962.57 974.68 93.10 o -3 13 1 1473.47 1426.58 63.12 o -1 13 1 1905.47 1935.17 71.69 o 1 13 1 249.71 251.04 34.13 o 3 13 1 1365.82 1428.30 76.85 o 5 13 1 1167.80 1276.80 107.37 o 7 13 1 307.21 251.46 55.13 o 9 13 1 689.78 750.06 193.78 o 11 13 1 507.84 563.05 75.39 o -10 14 1 3.64 54.04 51.45 o -8 14 1 307.05 204.30 56.59 o -6 14 1 194.18 222.72 55.60 o -4 14 1 98.78 74.66 36.51 o -2 14 1 8.77 -6.90 28.51 o 0 14 1 8.07 38.71 28.19 o 2 14 1 16.90 39.23 28.76 o 4 14 1 684.72 627.04 58.56 o 6 14 1 121.08 88.76 45.43 o 8 14 1 66.12 111.59 52.63 o -7 15 1 273.93 388.55 67.50 o -5 15 1 311.00 249.72 62.49 o -3 15 1 314.83 305.16 49.44 o -1 15 1 199.31 227.65 48.61 o 1 15 1 173.62 167.98 40.32 o 3 15 1 535.44 608.64 59.99 o 5 15 1 283.73 307.80 63.90 o 7 15 1 255.31 307.24 60.96 o -4 16 1 138.16 58.59 56.02 o -2 16 1 33.85 66.60 36.80 o 0 16 1 45.39 -10.70 35.36 o 2 16 1 0.25 -41.45 41.45 o -20 0 2 2716.46 2717.80 191.00 o -18 0 2 7484.02 7896.70 338.38 o -16 0 2 2950.32 2935.01 171.25 o -14 0 2 18805.21 19529.57 617.70 o -12 0 2 16537.48 17443.88 366.39 o -10 0 2 21595.14 22369.06 446.77 o -8 0 2 18340.48 19569.22 530.81 o -6 0 2 10884.35 10948.96 220.82 o -4 0 2 118712.69 124255.25 2298.41 o -2 0 2 87802.34 93563.79 1734.99 o 0 0 2 99832.40 107432.02 2625.71 o 2 0 2 152800.84 161228.05 4123.91 o 4 0 2 25126.14 23511.31 636.01 o 6 0 2 38310.79 37949.94 1013.34 o 8 0 2 3772.58 3254.90 139.12 o 10 0 2 11179.19 11405.97 366.92 o 12 0 2 7907.29 7930.81 287.94 o 14 0 2 4938.99 4799.77 213.44 o 16 0 2 2162.82 2089.33 150.79 o 18 0 2 1158.44 1348.13 145.22 o -21 1 2 273.84 204.55 56.91 o -19 1 2 1075.25 1050.91 87.18 o -17 1 2 2470.64 2563.88 116.49 o -15 1 2 3385.03 3156.49 160.93 o -13 1 2 5123.36 4790.22 146.73 o -11 1 2 6058.49 5686.81 101.19 o -9 1 2 21683.07 22141.67 309.46 o -7 1 2 10208.50 9856.93 144.45 o -5 1 2 22237.06 21271.22 351.47 o -3 1 2 11239.39 12024.40 165.88 o -1 1 2 8195.01 8694.67 97.52 o 1 1 2 24322.92 27168.01 362.84 o 3 1 2 5378.41 5794.06 128.85 o 5 1 2 532.54 611.93 40.66 o 7 1 2 2434.14 2376.64 75.65 o 9 1 2 3061.20 3008.90 96.85 o 11 1 2 4558.24 4315.46 130.14 o 13 1 2 1810.61 1690.62 80.23 o 15 1 2 629.02 716.42 133.74 o 17 1 2 571.21 617.95 70.11 o 19 1 2 62.85 70.24 50.27 o -20 2 2 295.42 234.84 60.57 o -18 2 2 760.33 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