#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205714.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_2205714_Fobs loop_ _publ_author_name 'Arulsamy, Navamoney' 'Bohle, D. Scott' _publ_section_title ; Disodium 4-hydroxybutane-1,1-diylbis(diazeniumdiolate) sesquihydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m961 _journal_page_last m963 _journal_volume 61 _journal_year 2005 _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 104.018 _cell_angle_gamma 90.000 _cell_length_a 15.2039 _cell_length_b 7.0727 _cell_length_c 19.4242 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.8412 _[local]_cod_data_source_file hb6168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nas11 in C2/c Some H located; psi corrected' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.61 _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 4 0 0 24942.83 26091.77 77.08 o 6 0 0 121.86 191.36 5.27 o 8 0 0 0.53 1.08 1.02 o 10 0 0 2878.57 2776.33 38.50 o 12 0 0 1158.39 1136.95 28.82 o 14 0 0 610.78 623.02 16.90 o 16 0 0 827.22 756.40 20.11 o 3 1 0 12797.43 12220.63 120.25 o 5 1 0 6962.72 7862.81 87.94 o 7 1 0 6807.12 6455.03 68.75 o 9 1 0 1954.20 2051.91 22.73 o 11 1 0 651.13 641.59 14.36 o 13 1 0 320.05 294.13 5.71 o 15 1 0 217.09 186.98 4.12 o 17 1 0 65.35 59.35 3.94 o 0 2 0 6979.22 7450.89 54.77 o 2 2 0 1906.52 2092.01 46.13 o 4 2 0 287.23 368.05 11.33 o 6 2 0 6040.60 6019.24 47.18 o 8 2 0 2153.65 2023.92 31.41 o 10 2 0 383.94 422.99 10.17 o 12 2 0 232.52 214.10 11.15 o 14 2 0 484.87 498.11 13.11 o 16 2 0 679.32 666.68 18.57 o 1 3 0 4352.16 4395.89 36.81 o 3 3 0 699.72 701.50 53.26 o 5 3 0 180.77 216.66 5.21 o 7 3 0 903.99 892.54 22.58 o 9 3 0 403.43 347.16 11.88 o 11 3 0 0.48 3.41 1.78 o 13 3 0 233.54 256.07 8.27 o 15 3 0 0.81 2.56 3.77 o 0 4 0 4623.64 4983.51 65.59 o 2 4 0 3.03 5.52 3.06 o 4 4 0 205.34 195.67 5.76 o 6 4 0 5179.57 5101.91 54.25 o 8 4 0 17.88 15.76 2.16 o 10 4 0 5014.77 4839.61 96.06 o 12 4 0 236.48 241.09 5.62 o 14 4 0 200.06 200.70 5.85 o 1 5 0 3058.40 3079.71 41.73 o 3 5 0 134.52 143.75 8.09 o 5 5 0 412.98 354.93 11.52 o 7 5 0 1553.85 1449.95 33.49 o 9 5 0 952.04 967.82 59.51 o 11 5 0 415.77 398.40 26.82 o 13 5 0 876.34 933.42 57.84 o 0 6 0 3889.64 3839.84 74.03 o 2 6 0 62.05 75.76 2.54 o 4 6 0 2736.64 2721.25 112.71 o 6 6 0 1246.59 1142.85 31.90 o 8 6 0 657.38 669.38 22.33 o 10 6 0 688.09 699.14 25.76 o 12 6 0 20.17 16.01 2.80 o 1 7 0 88.14 93.12 7.01 o 3 7 0 0.06 2.70 2.03 o 5 7 0 305.14 294.72 7.95 o 7 7 0 428.93 407.53 10.29 o 9 7 0 35.44 44.61 2.92 o 0 8 0 111.19 126.57 5.39 o 2 8 0 51.39 48.54 3.05 o 4 8 0 224.20 254.02 15.83 o -17 1 1 273.31 267.84 6.23 o -15 1 1 87.95 100.26 2.39 o -13 1 1 86.88 81.70 2.80 o -11 1 1 83.12 84.27 2.85 o -9 1 1 715.37 724.02 19.37 o -7 1 1 16191.04 15760.66 102.00 o -5 1 1 12.02 8.51 1.19 o -3 1 1 11196.90 10540.05 170.68 o -1 1 1 2782.08 2956.80 27.42 o 1 1 1 710.49 807.42 7.09 o 3 1 1 20640.32 20139.30 326.14 o 5 1 1 1182.78 993.65 12.06 o 7 1 1 16661.97 16995.54 111.18 o 9 1 1 2479.49 2476.61 35.06 o 11 1 1 22.80 33.36 2.13 o 13 1 1 23.75 29.88 1.48 o 15 1 1 422.14 418.39 8.38 o 17 1 1 55.14 63.95 3.17 o -16 2 1 9.63 6.63 6.83 o -14 2 1 1444.89 1438.64 92.10 o -12 2 1 359.98 363.34 9.92 o -10 2 1 3031.15 3050.47 43.10 o -8 2 1 1.66 9.09 2.34 o -6 2 1 638.94 528.80 24.54 o -4 2 1 981.15 1117.50 20.29 o -2 2 1 9774.71 9728.99 110.28 o 0 2 1 523.61 504.84 21.87 o 2 2 1 6107.26 5815.66 87.53 o 4 2 1 469.16 511.01 13.01 o 6 2 1 999.77 986.95 19.90 o 8 2 1 521.98 493.74 13.73 o 10 2 1 784.06 755.51 22.18 o 12 2 1 333.76 317.60 19.43 o 14 2 1 69.20 61.75 2.80 o 16 2 1 14.18 14.97 2.54 o -15 3 1 22.10 21.13 4.85 o -13 3 1 2437.56 2414.04 47.25 o -11 3 1 247.91 267.09 9.53 o -9 3 1 1573.40 1675.80 32.93 o -7 3 1 9105.88 9312.77 135.70 o -5 3 1 0.11 4.37 1.02 o -3 3 1 24255.32 24660.76 98.73 o -1 3 1 4647.06 4862.54 38.59 o 1 3 1 628.33 613.98 16.79 o 3 3 1 28823.02 28132.59 122.97 o 5 3 1 15.78 46.57 21.93 o 7 3 1 5779.85 5349.09 51.44 o 9 3 1 1231.94 1177.19 27.95 o 11 3 1 481.65 521.67 14.25 o 13 3 1 8.32 15.41 2.70 o 15 3 1 124.92 121.58 4.85 o -14 4 1 382.59 401.58 18.17 o -12 4 1 547.39 535.69 14.51 o -10 4 1 2651.91 2787.56 46.57 o -8 4 1 1034.81 940.56 37.00 o -6 4 1 678.26 693.52 20.26 o -4 4 1 7.25 0.18 2.34 o -2 4 1 80.86 91.56 2.03 o 0 4 1 198.04 244.10 5.94 o 2 4 1 190.74 229.72 5.94 o 4 4 1 546.19 447.13 11.18 o 6 4 1 174.57 160.89 14.75 o 8 4 1 1186.95 1162.96 41.53 o 10 4 1 4174.64 4031.50 73.15 o 12 4 1 9.78 16.68 5.93 o 14 4 1 130.01 125.14 3.81 o -13 5 1 16.06 14.54 3.06 o -11 5 1 333.42 341.59 8.64 o -9 5 1 303.11 299.11 7.61 o -7 5 1 448.31 453.91 12.35 o -5 5 1 3.32 7.41 1.53 o -3 5 1 473.97 441.76 15.13 o -1 5 1 4667.98 4703.87 85.47 o 1 5 1 4943.33 4904.11 52.31 o 3 5 1 231.19 287.06 9.00 o 5 5 1 374.87 356.98 9.92 o 7 5 1 567.00 547.55 14.77 o 9 5 1 47.83 84.46 10.43 o 11 5 1 55.87 63.93 3.05 o 13 5 1 1773.68 1796.47 46.49 o -12 6 1 0.03 0.36 2.29 o -10 6 1 142.36 124.02 3.68 o -8 6 1 29.68 29.05 2.40 o -6 6 1 554.13 575.90 14.09 o -4 6 1 470.22 492.52 12.81 o -2 6 1 7.87 18.87 8.27 o 0 6 1 706.83 686.23 16.69 o 2 6 1 24.59 20.15 2.03 o 4 6 1 703.72 749.59 17.83 o 6 6 1 188.06 204.17 4.95 o 8 6 1 27.99 38.14 2.54 o 10 6 1 438.58 443.28 14.22 o 12 6 1 1.81 4.28 2.50 o -9 7 1 15.18 28.58 4.49 o -7 7 1 962.60 968.36 27.94 o -5 7 1 7.92 6.51 3.41 o -3 7 1 66.75 69.31 8.27 o -1 7 1 1444.42 1432.87 43.34 o 1 7 1 1106.74 1120.32 33.27 o 3 7 1 423.01 406.39 11.52 o 5 7 1 151.35 163.73 12.77 o 7 7 1 1198.12 1185.02 37.20 o 9 7 1 90.26 101.77 3.68 o -4 8 1 77.36 54.19 5.75 o -2 8 1 23.22 23.22 2.80 o 0 8 1 324.76 314.73 17.81 o 2 8 1 275.27 280.41 8.52 o 4 8 1 59.33 41.32 3.24 o -16 0 2 2194.50 2157.58 48.62 o -14 0 2 4616.67 4866.69 63.39 o -12 0 2 210.52 264.79 7.73 o -10 0 2 2880.20 2893.63 84.53 o -8 0 2 1910.77 2168.46 47.98 o -4 0 2 6830.41 7249.26 58.78 o 2 0 2 5057.01 5563.25 27.94 o 6 0 2 92.73 51.09 1.27 o 8 0 2 4099.31 3852.32 41.43 o 10 0 2 2.97 4.28 1.38 o 12 0 2 34.15 27.08 2.03 o 14 0 2 1706.41 1684.59 40.09 o 16 0 2 21.26 18.15 2.40 o -17 1 2 435.02 426.96 8.11 o -15 1 2 464.34 485.56 9.76 o -13 1 2 1500.77 1630.36 29.79 o -11 1 2 1231.21 1186.80 19.50 o -9 1 2 57.97 30.87 1.56 o -7 1 2 20285.61 21681.85 123.79 o -5 1 2 3180.51 3560.43 32.18 o -3 1 2 18122.18 16347.07 288.97 o 3 1 2 432.78 538.60 8.44 o 5 1 2 162.01 169.90 2.92 o 7 1 2 93.80 97.46 1.82 o 9 1 2 8.66 108.12 36.42 o 11 1 2 333.48 343.75 6.81 o 13 1 2 79.64 61.73 1.80 o 15 1 2 166.42 232.47 4.31 o -16 2 2 49.08 39.13 2.92 o -14 2 2 66.22 68.17 6.29 o -12 2 2 126.63 124.87 3.94 o -10 2 2 6242.92 5775.13 57.68 o -8 2 2 2886.67 2679.57 35.32 o -6 2 2 14885.34 14678.00 105.67 o -4 2 2 7874.73 7349.46 45.69 o -2 2 2 9.59 1.98 0.76 o 0 2 2 41434.35 41301.91 208.54 o 2 2 2 8311.21 7460.99 109.26 o 4 2 2 5413.04 5492.19 41.63 o 8 2 2 31.40 17.08 1.53 o 10 2 2 202.13 205.96 9.53 o 12 2 2 1826.65 1867.74 38.75 o 14 2 2 397.99 420.57 10.81 o 16 2 2 377.37 378.75 11.16 o -15 3 2 638.91 705.58 32.41 o -13 3 2 36.31 48.27 11.32 o -11 3 2 39.84 37.04 5.57 o -9 3 2 7.36 14.55 6.47 o -7 3 2 2394.10 2402.75 69.65 o -5 3 2 5185.80 5012.62 44.75 o -3 3 2 201.52 236.25 5.98 o -1 3 2 3954.85 4232.31 36.69 o 1 3 2 1435.84 1308.93 21.24 o 3 3 2 545.86 473.94 11.59 o 5 3 2 88.34 135.65 4.86 o 7 3 2 30.11 60.49 7.37 o 9 3 2 671.40 615.82 17.20 o 11 3 2 64.16 72.94 5.75 o 13 3 2 746.51 756.30 20.38 o 15 3 2 3.31 6.83 3.24 o -14 4 2 1285.08 1333.38 39.41 o -12 4 2 745.41 683.65 17.96 o -10 4 2 1512.15 1535.94 35.37 o -8 4 2 386.65 409.06 10.95 o -6 4 2 645.34 712.76 49.21 o -4 4 2 541.63 465.10 14.78 o -2 4 2 1751.91 1574.00 27.19 o 0 4 2 397.12 436.28 12.25 o 2 4 2 4.55 2.96 1.12 o 4 4 2 5413.71 5294.64 53.47 o 6 4 2 4118.39 4035.50 59.09 o 8 4 2 488.21 443.38 11.17 o 10 4 2 1804.62 1801.40 38.86 o 12 4 2 1241.99 1209.14 35.84 o 14 4 2 15.25 15.47 2.54 o -13 5 2 414.20 446.54 12.09 o -11 5 2 274.29 261.93 7.74 o -9 5 2 7.69 3.83 1.89 o -7 5 2 943.36 917.40 26.78 o -5 5 2 805.09 867.77 32.28 o -3 5 2 0.40 0.29 1.38 o -1 5 2 180.43 200.07 5.22 o 1 5 2 144.65 148.71 3.89 o 3 5 2 91.13 101.41 2.54 o 5 5 2 134.52 144.10 3.17 o 7 5 2 315.74 274.85 13.32 o 9 5 2 1160.57 1158.41 31.76 o 11 5 2 99.77 117.46 3.43 o 13 5 2 241.38 280.76 7.11 o -12 6 2 0.11 4.13 2.29 o -10 6 2 427.30 429.32 11.31 o -8 6 2 1507.52 1449.35 38.83 o -6 6 2 239.94 227.88 7.91 o -4 6 2 246.59 251.12 6.65 o -2 6 2 740.09 701.68 21.27 o 0 6 2 4878.51 4773.09 74.66 o 2 6 2 1511.32 1558.87 34.71 o 4 6 2 1244.31 1196.56 44.59 o 6 6 2 1.63 0.36 1.78 o 8 6 2 330.28 280.45 15.83 o 10 6 2 232.77 226.59 6.45 o -9 7 2 448.61 444.38 13.06 o -7 7 2 82.52 76.52 3.17 o -5 7 2 0.01 -1.26 2.03 o -3 7 2 143.48 138.28 3.97 o -1 7 2 127.03 131.13 7.55 o 1 7 2 158.78 147.90 6.29 o 3 7 2 127.86 119.86 5.93 o 5 7 2 128.67 113.20 3.43 o 7 7 2 179.20 174.88 6.65 o 9 7 2 31.40 38.14 2.91 o -4 8 2 36.70 44.93 3.95 o -2 8 2 708.11 752.23 35.12 o 0 8 2 65.59 69.94 3.30 o 2 8 2 41.92 41.18 3.77 o 4 8 2 46.49 37.47 3.05 o -17 1 3 432.60 465.01 11.07 o -15 1 3 0.02 1.17 2.23 o -13 1 3 348.93 386.64 7.67 o -11 1 3 307.99 332.44 7.03 o -9 1 3 39.12 77.33 18.53 o -7 1 3 1733.49 1751.77 32.10 o -5 1 3 7861.96 7576.48 34.56 o -3 1 3 5208.79 4674.76 49.47 o -1 1 3 8.89 16.95 1.00 o 3 1 3 748.41 689.38 9.32 o 5 1 3 8047.36 8215.01 44.16 o 7 1 3 5004.92 4723.73 45.28 o 9 1 3 2261.75 2341.43 27.99 o 11 1 3 0.28 3.74 1.20 o 13 1 3 8.01 12.34 1.44 o 15 1 3 339.86 340.16 6.65 o -16 2 3 936.24 888.49 23.19 o -14 2 3 1209.08 1182.49 33.29 o -12 2 3 557.84 543.18 14.39 o -10 2 3 3978.60 3923.96 53.03 o -8 2 3 13.77 23.22 1.38 o -6 2 3 754.40 736.21 41.17 o -4 2 3 10020.99 10330.28 55.17 o -2 2 3 8381.80 8571.62 45.58 o 0 2 3 4351.10 4311.21 56.66 o 2 2 3 1480.21 1358.81 18.91 o 4 2 3 9676.85 9567.67 76.36 o 6 2 3 569.11 477.29 15.68 o 8 2 3 664.86 648.26 20.55 o 10 2 3 1008.25 996.87 27.05 o 12 2 3 94.05 97.43 5.93 o 14 2 3 74.55 68.71 2.92 o 16 2 3 117.92 100.68 4.23 o -15 3 3 927.48 889.05 32.08 o -13 3 3 334.04 323.03 12.42 o -11 3 3 0.46 3.77 1.78 o -9 3 3 21.56 34.90 17.08 o -7 3 3 6495.86 6583.85 56.64 o -5 3 3 1365.65 1311.84 45.46 o -3 3 3 9099.92 8997.31 113.41 o -1 3 3 1065.48 1162.25 19.84 o 1 3 3 7075.36 6778.03 47.99 o 3 3 3 119.32 122.08 4.68 o 5 3 3 1184.57 1253.89 41.60 o 7 3 3 769.84 901.40 33.01 o 9 3 3 254.78 246.21 6.30 o 11 3 3 9392.17 9310.55 105.07 o 13 3 3 105.78 101.28 3.31 o 15 3 3 156.43 151.03 8.99 o -14 4 3 29.26 26.98 2.54 o -12 4 3 713.21 727.98 19.10 o -10 4 3 1555.93 1520.73 35.14 o -8 4 3 0.09 7.95 1.64 o -6 4 3 53.43 58.26 2.03 o -4 4 3 493.51 504.66 13.72 o -2 4 3 7020.28 6743.60 54.91 o 0 4 3 1034.64 1013.51 21.84 o 2 4 3 286.68 281.12 7.69 o 4 4 3 1078.13 1183.01 50.76 o 6 4 3 8.83 11.80 2.34 o 8 4 3 1620.11 1563.87 33.75 o 10 4 3 712.14 670.38 17.56 o 12 4 3 218.77 233.57 6.45 o 14 4 3 28.89 24.92 3.24 o -13 5 3 81.78 66.98 3.17 o -11 5 3 43.29 43.15 3.95 o -9 5 3 1346.77 1362.45 33.96 o -7 5 3 588.09 563.78 14.63 o -5 5 3 177.30 206.20 11.33 o -3 5 3 0.99 3.41 2.34 o -1 5 3 3126.33 3009.05 41.86 o 1 5 3 1952.90 1926.77 33.83 o 3 5 3 438.99 443.72 12.08 o 5 5 3 2454.33 2320.68 40.02 o 7 5 3 119.48 145.24 4.67 o 9 5 3 470.91 469.82 19.26 o 11 5 3 36.57 40.54 2.66 o 13 5 3 1.31 -2.29 2.29 o -12 6 3 0.04 2.79 2.15 o -10 6 3 0.04 -0.78 2.15 o -8 6 3 0.83 2.34 2.03 o -6 6 3 737.77 734.04 21.26 o -4 6 3 372.95 355.36 9.38 o -2 6 3 433.36 414.93 27.18 o 0 6 3 428.25 391.54 21.24 o 2 6 3 29.38 31.44 2.15 o 4 6 3 139.48 140.79 7.01 o 6 6 3 25.32 22.57 2.52 o 8 6 3 415.41 385.25 9.60 o 10 6 3 16.43 14.60 2.50 o -9 7 3 457.09 545.38 30.59 o -7 7 3 1384.38 1432.36 41.22 o -5 7 3 104.19 111.67 3.31 o -3 7 3 78.55 61.56 2.80 o -1 7 3 44.59 54.32 2.80 o 1 7 3 991.99 955.12 26.15 o 3 7 3 78.17 72.09 3.05 o 5 7 3 1.65 7.19 2.29 o 7 7 3 49.07 59.74 3.17 o -4 8 3 28.80 33.06 6.29 o -2 8 3 331.01 354.60 12.41 o 0 8 3 10.23 10.44 2.54 o 2 8 3 84.51 97.70 8.81 o 4 8 3 183.29 199.81 5.44 o -16 0 4 40.74 49.54 2.80 o -14 0 4 1947.78 1860.11 39.92 o -12 0 4 523.42 511.04 13.03 o -10 0 4 9474.92 9187.76 112.41 o -8 0 4 2417.82 2404.07 31.19 o -6 0 4 1149.18 1165.47 18.84 o -4 0 4 1937.41 2320.44 22.29 o -2 0 4 310.53 211.72 6.38 o 2 0 4 35460.14 33652.13 125.46 o 4 0 4 22248.48 21813.21 82.05 o 6 0 4 4662.63 4932.97 51.01 o 8 0 4 14392.12 14237.89 137.41 o 10 0 4 284.63 259.80 6.74 o 12 0 4 90.05 77.58 2.66 o 14 0 4 4265.46 4225.42 189.46 o 16 0 4 50.85 41.27 2.92 o -17 1 4 0.59 1.98 2.44 o -15 1 4 1124.70 1112.57 23.94 o -13 1 4 3046.02 2910.79 32.93 o -11 1 4 372.77 353.46 7.27 o -9 1 4 462.03 398.93 8.53 o -7 1 4 22.11 15.61 1.14 o -5 1 4 326.93 279.71 8.21 o -3 1 4 5538.02 5450.78 24.11 o -1 1 4 3748.99 3586.85 17.88 o 1 1 4 22664.02 21566.64 248.45 o 3 1 4 727.05 749.43 10.31 o 5 1 4 6974.31 6942.54 34.90 o 7 1 4 43.95 65.63 1.34 o 9 1 4 160.25 154.98 2.69 o 11 1 4 1275.91 1262.96 22.25 o 13 1 4 295.28 301.40 5.66 o 15 1 4 16.84 21.23 2.02 o -16 2 4 986.12 1049.18 24.92 o -14 2 4 330.25 322.93 14.93 o -12 2 4 1432.39 1501.84 56.20 o -10 2 4 1481.44 1571.88 31.34 o -8 2 4 88.35 98.14 3.24 o -6 2 4 3097.91 3234.47 34.70 o -4 2 4 726.31 804.94 23.31 o -2 2 4 451.90 360.84 10.33 o 0 2 4 202.50 167.58 4.31 o 2 2 4 7057.24 7329.80 45.90 o 4 2 4 2415.54 2277.83 41.80 o 6 2 4 124.02 167.90 4.56 o 8 2 4 1008.62 966.70 24.13 o 10 2 4 420.27 486.08 13.28 o 12 2 4 5991.13 5942.17 91.53 o 14 2 4 28.77 29.48 2.54 o 16 2 4 78.66 85.71 5.21 o -15 3 4 11.18 13.54 2.54 o -13 3 4 29.69 30.74 5.93 o -11 3 4 75.01 87.33 2.66 o -9 3 4 1530.08 1577.31 31.05 o -7 3 4 496.94 499.80 14.95 o -5 3 4 415.78 484.31 15.53 o -3 3 4 8388.13 8451.55 55.04 o -1 3 4 4896.70 4803.03 40.25 o 1 3 4 3563.55 3466.57 34.95 o 3 3 4 7843.61 8169.12 57.47 o 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