#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014358.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_2014358_Fobs loop_ _publ_author_name 'Domasevitch, Konstantin V.' 'Solntsev, Pavlo V.' 'Sieler, Joachim' _publ_section_title ; Cadmium nitrate coordination polymers with substituted pyridazino[4,5-d]pyridazines ; _journal_coeditor_code HJ1086 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m70 _journal_page_last m73 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.720 _cell_angle_gamma 90.000 _cell_length_a 7.3240 _cell_length_b 13.7493 _cell_length_c 15.9016 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7600 _[local]_cod_data_source_file hj1086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c1593 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.96 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 58062.25 58342.88 1254.18 o 2 0 0 10548.78 10812.58 71.20 o 3 0 0 11975.95 12018.97 97.29 o 4 0 0 9995.62 10012.94 50.15 o 5 0 0 158.55 146.02 5.95 o 6 0 0 61.92 90.55 8.89 o 7 0 0 8.01 2.43 7.28 o 8 0 0 276.45 271.81 14.83 o 9 0 0 0.19 2.96 8.89 o 1 1 0 12677.49 13226.64 178.54 o 2 1 0 18230.94 18791.96 132.59 o 3 1 0 14219.58 15070.98 56.19 o 4 1 0 31.57 28.95 2.68 o 5 1 0 4480.18 4415.89 21.00 o 6 1 0 3230.98 3304.42 23.00 o 7 1 0 321.43 304.03 10.30 o 8 1 0 526.10 532.36 13.83 o 9 1 0 896.86 901.09 23.22 o 0 2 0 4299.71 4450.43 19.33 o 1 2 0 7361.94 7579.01 179.93 o 2 2 0 0.84 13.30 2.82 o 3 2 0 17312.36 17662.39 88.97 o 4 2 0 14997.71 15267.45 50.17 o 5 2 0 864.48 856.17 12.72 o 6 2 0 2757.43 2795.89 21.20 o 7 2 0 6375.23 6304.22 46.98 o 8 2 0 1823.19 1796.64 25.15 o 9 2 0 30.49 31.14 7.24 o 1 3 0 1841.41 1768.76 18.40 o 2 3 0 11270.75 10894.20 165.92 o 3 3 0 6516.50 6892.27 80.30 o 4 3 0 319.90 320.73 7.56 o 5 3 0 6060.40 6043.70 67.23 o 6 3 0 6280.54 6067.02 73.74 o 7 3 0 103.57 98.36 8.06 o 8 3 0 1784.24 1695.63 60.78 o 9 3 0 1412.09 1440.38 55.97 o 0 4 0 1637.06 1648.51 23.56 o 1 4 0 4299.58 4256.17 26.87 o 2 4 0 2064.83 2145.14 12.33 o 3 4 0 21293.76 21360.24 78.09 o 4 4 0 7119.23 7386.69 32.85 o 5 4 0 467.46 471.09 8.49 o 6 4 0 1187.13 1176.49 30.02 o 7 4 0 4334.08 4173.33 39.13 o 8 4 0 983.69 904.77 25.26 o 9 4 0 20.64 24.16 7.23 o 1 5 0 7064.26 6854.31 47.29 o 2 5 0 10445.91 9822.90 47.29 o 3 5 0 28.67 13.66 2.38 o 4 5 0 2616.29 2684.12 23.89 o 5 5 0 8324.55 8423.32 66.48 o 6 5 0 5177.82 4910.49 95.42 o 7 5 0 392.48 372.32 9.01 o 8 5 0 655.29 645.42 31.58 o 9 5 0 1853.74 1948.00 28.38 o 0 6 0 9255.09 8927.09 35.77 o 1 6 0 6556.65 6421.49 33.37 o 2 6 0 2359.26 2463.93 25.28 o 3 6 0 11181.01 11258.95 68.45 o 4 6 0 4386.71 4378.38 32.96 o 5 6 0 558.47 533.36 12.03 o 6 6 0 840.84 763.35 26.13 o 7 6 0 895.24 861.56 22.38 o 8 6 0 763.68 718.34 26.05 o 9 6 0 119.64 111.31 12.40 o 1 7 0 14087.09 14079.90 74.95 o 2 7 0 18179.42 18719.06 136.32 o 3 7 0 4416.90 4426.59 36.92 o 4 7 0 281.31 264.48 8.77 o 5 7 0 4770.12 4714.02 37.65 o 6 7 0 1468.81 1463.04 20.85 o 7 7 0 83.97 75.85 8.23 o 8 7 0 135.62 159.17 8.73 o 0 8 0 17456.13 17298.79 160.35 o 1 8 0 7235.58 7483.65 40.04 o 2 8 0 30.56 16.86 2.37 o 3 8 0 1859.43 1791.45 33.27 o 4 8 0 5193.74 5202.98 64.90 o 5 8 0 2464.16 2291.97 25.54 o 6 8 0 253.46 296.41 10.92 o 7 8 0 1221.99 1184.48 16.22 o 8 8 0 474.43 466.81 11.22 o 1 9 0 3665.17 3661.30 27.34 o 2 9 0 8737.34 8593.88 81.98 o 3 9 0 1920.10 1934.40 16.48 o 4 9 0 49.98 56.59 4.51 o 5 9 0 3235.91 3074.79 31.97 o 6 9 0 2346.78 2318.74 28.19 o 7 9 0 3.92 7.75 5.41 o 8 9 0 204.19 209.72 8.57 o 0 10 0 6313.73 6389.44 38.51 o 1 10 0 4054.05 4162.31 20.47 o 2 10 0 36.19 34.20 3.44 o 3 10 0 3506.65 3542.68 24.45 o 4 10 0 2819.79 2867.63 34.25 o 5 10 0 143.40 164.52 8.47 o 6 10 0 365.63 355.70 12.14 o 7 10 0 932.60 889.71 29.14 o 8 10 0 554.11 577.58 22.26 o 1 11 0 4851.17 4942.43 34.35 o 2 11 0 3605.56 3551.63 37.94 o 3 11 0 133.10 151.72 30.87 o 4 11 0 1196.89 1110.83 18.34 o 5 11 0 1365.26 1278.60 20.75 o 6 11 0 285.99 276.45 13.62 o 7 11 0 1.47 19.00 7.05 o 0 12 0 2384.53 2344.24 24.00 o 1 12 0 324.51 339.51 6.84 o 2 12 0 82.05 103.29 7.93 o 3 12 0 1312.77 1257.27 27.46 o 4 12 0 2348.51 2291.49 33.77 o 5 12 0 135.33 115.33 8.17 o 6 12 0 420.75 427.25 13.63 o 7 12 0 1401.48 1374.74 41.50 o 1 13 0 720.77 683.16 11.27 o 2 13 0 2323.38 2299.70 21.16 o 3 13 0 499.73 448.23 12.38 o 4 13 0 177.53 173.28 12.27 o 5 13 0 452.27 459.23 13.82 o 6 13 0 689.75 701.32 17.53 o 0 14 0 874.31 873.64 16.04 o 1 14 0 475.14 478.84 10.11 o 2 14 0 19.53 23.05 6.32 o 3 14 0 721.28 719.60 21.87 o 4 14 0 1466.43 1462.73 23.41 o 5 14 0 212.19 230.87 24.67 o 6 14 0 231.20 241.56 15.91 o 1 15 0 912.55 966.63 20.97 o 2 15 0 982.33 1029.74 21.09 o 3 15 0 325.51 315.06 11.61 o 4 15 0 329.70 336.30 12.57 o 5 15 0 806.44 801.59 34.83 o 0 16 0 2263.73 2433.75 41.47 o 1 16 0 846.16 895.73 21.19 o 2 16 0 14.75 18.16 5.63 o 3 16 0 542.78 504.54 21.58 o 4 16 0 367.66 373.60 26.56 o 1 17 0 1200.44 1307.13 32.81 o 2 17 0 761.68 850.64 53.01 o 3 17 0 155.81 189.27 19.41 o 0 18 0 240.07 273.65 16.18 o -9 1 1 48.36 44.42 7.24 o -8 1 1 34.66 34.95 6.38 o -7 1 1 0.01 0.00 4.86 o -6 1 1 131.17 139.58 5.70 o -5 1 1 42.13 39.16 3.12 o -4 1 1 541.97 565.90 6.22 o -3 1 1 537.97 562.95 5.44 o -2 1 1 262.41 243.26 4.64 o -1 1 1 541.79 586.79 9.38 o 1 1 1 513.58 556.01 9.65 o 2 1 1 1299.06 1338.83 25.12 o 3 1 1 1586.23 1655.39 9.34 o 4 1 1 310.67 325.81 6.93 o 5 1 1 95.69 104.59 3.80 o 6 1 1 497.24 485.05 16.86 o 7 1 1 60.45 68.33 10.11 o 8 1 1 19.59 24.97 5.71 o 9 1 1 21.93 22.83 6.76 o -9 2 1 27.42 42.30 20.61 o -8 2 1 51.05 40.73 6.47 o -7 2 1 1.95 1.19 4.94 o -6 2 1 449.85 413.66 8.39 o -5 2 1 1135.92 1151.49 9.76 o -4 2 1 69.52 72.80 2.95 o -3 2 1 630.30 594.96 10.54 o -2 2 1 1396.41 1372.82 27.00 o -1 2 1 2667.22 2610.82 73.59 o 0 2 1 9.89 39.77 7.54 o 1 2 1 1656.35 1759.59 33.58 o 2 2 1 1.16 0.58 2.57 o 3 2 1 0.15 3.93 1.86 o 4 2 1 447.54 480.99 9.04 o 5 2 1 167.40 201.88 14.66 o 6 2 1 293.17 313.88 10.54 o 7 2 1 703.58 641.26 14.11 o 8 2 1 4.11 3.87 8.08 o 9 2 1 0.17 5.02 6.36 o -9 3 1 6.51 11.32 7.05 o -8 3 1 108.99 88.92 7.53 o -7 3 1 66.58 60.95 5.13 o -6 3 1 0.95 5.34 4.46 o -5 3 1 651.06 725.14 9.96 o -4 3 1 2458.86 2503.26 22.23 o -3 3 1 635.91 621.82 14.22 o -2 3 1 11636.94 11954.00 51.08 o -1 3 1 2132.93 2327.79 21.01 o 0 3 1 317.79 309.55 3.81 o 1 3 1 10328.28 10601.74 134.97 o 2 3 1 488.47 510.59 10.55 o 3 3 1 704.91 820.62 10.61 o 4 3 1 137.79 172.15 4.80 o 5 3 1 428.40 426.08 14.27 o 6 3 1 68.35 66.27 4.94 o 7 3 1 51.39 58.87 6.00 o 8 3 1 32.30 25.75 5.43 o 9 3 1 68.90 70.80 11.05 o -9 4 1 16.98 8.63 7.32 o -8 4 1 123.19 125.98 8.28 o -7 4 1 89.61 78.48 5.43 o -6 4 1 267.63 243.69 7.40 o -5 4 1 456.69 409.79 7.82 o -4 4 1 922.29 895.16 17.37 o -3 4 1 192.56 241.94 4.34 o -2 4 1 138.37 134.29 3.69 o -1 4 1 79.60 123.61 19.93 o 0 4 1 8871.99 8847.49 37.56 o 1 4 1 1002.83 1046.65 15.87 o 2 4 1 578.82 684.31 6.46 o 3 4 1 15.26 27.10 3.68 o 4 4 1 134.99 126.39 6.47 o 5 4 1 629.19 635.77 9.70 o 6 4 1 68.58 70.30 4.92 o 7 4 1 68.92 64.88 5.00 o 8 4 1 52.46 46.69 6.56 o 9 4 1 2.07 8.89 9.97 o -9 5 1 101.00 113.53 9.12 o -8 5 1 0.02 7.18 6.60 o -7 5 1 40.95 35.63 4.63 o -6 5 1 465.68 444.66 9.10 o -5 5 1 99.44 105.70 6.36 o -4 5 1 34.18 46.25 11.72 o -3 5 1 1248.56 1520.71 11.15 o -2 5 1 97.79 153.07 3.70 o -1 5 1 3.79 10.09 2.47 o 0 5 1 462.98 515.78 5.22 o 1 5 1 1245.74 1312.19 8.78 o 2 5 1 5865.76 6463.88 92.91 o 3 5 1 0.10 6.07 4.04 o 4 5 1 928.01 959.23 13.93 o 5 5 1 2392.78 2429.14 24.00 o 6 5 1 651.38 631.65 10.65 o 7 5 1 90.95 82.26 5.59 o 8 5 1 35.84 20.86 6.19 o 9 5 1 20.77 23.70 7.23 o -9 6 1 2.26 9.16 10.78 o -8 6 1 213.96 213.24 10.04 o -7 6 1 209.64 200.44 7.29 o -6 6 1 130.39 138.85 6.10 o -5 6 1 331.47 342.75 10.01 o -4 6 1 246.55 240.28 8.10 o -3 6 1 458.29 475.74 8.90 o -2 6 1 876.55 956.77 12.86 o -1 6 1 886.92 985.09 5.94 o 0 6 1 52.18 45.52 1.81 o 1 6 1 768.36 837.28 6.19 o 2 6 1 289.87 305.60 7.82 o 3 6 1 596.73 607.35 12.15 o 4 6 1 23.27 19.52 9.70 o 5 6 1 0.13 0.00 4.94 o 6 6 1 106.24 99.81 5.54 o 7 6 1 422.05 395.79 15.70 o 8 6 1 171.84 162.41 9.13 o 9 6 1 5.11 1.08 9.16 o -8 7 1 16.96 11.29 5.10 o -7 7 1 36.99 37.92 5.14 o -6 7 1 164.19 166.56 9.20 o -5 7 1 24.10 12.21 5.81 o -4 7 1 19.91 19.30 5.05 o -3 7 1 58.10 69.63 3.66 o -2 7 1 1389.29 1448.78 14.79 o -1 7 1 124.67 89.52 2.46 o 0 7 1 51.91 50.93 2.10 o 1 7 1 42.40 40.79 2.95 o 2 7 1 2130.68 2186.24 23.68 o 3 7 1 669.57 669.04 11.75 o 4 7 1 1088.27 1102.36 15.97 o 5 7 1 430.77 388.70 10.88 o 6 7 1 52.18 43.40 6.10 o 7 7 1 16.37 24.95 8.09 o 8 7 1 167.91 161.12 9.19 o -8 8 1 160.53 158.52 7.54 o -7 8 1 330.47 331.78 18.70 o -6 8 1 15.42 3.33 5.29 o -5 8 1 950.02 883.60 15.96 o -4 8 1 1119.17 1111.67 16.82 o -3 8 1 118.79 130.23 4.94 o -2 8 1 290.88 296.72 4.45 o -1 8 1 2900.19 2925.56 23.45 o 0 8 1 2046.54 2070.84 17.28 o 1 8 1 453.65 458.34 8.09 o 2 8 1 279.75 304.73 4.55 o 3 8 1 246.99 260.34 6.27 o 4 8 1 304.36 346.24 17.67 o 5 8 1 1.40 5.99 4.94 o 6 8 1 197.57 179.87 8.57 o 7 8 1 547.79 543.88 11.44 o 8 8 1 108.63 100.80 6.87 o -8 9 1 3.28 21.56 7.24 o -7 9 1 0.36 3.78 4.57 o -6 9 1 37.43 44.21 11.32 o -5 9 1 1.83 10.10 5.53 o -4 9 1 19.02 30.74 8.89 o -3 9 1 452.30 459.08 8.00 o -2 9 1 1369.42 1474.63 23.60 o -1 9 1 3921.23 4024.29 22.10 o 0 9 1 15.17 19.35 2.27 o 1 9 1 3444.22 3706.99 18.25 o 2 9 1 1284.98 1313.47 9.57 o 3 9 1 22.72 29.68 3.84 o 4 9 1 259.42 250.57 7.06 o 5 9 1 4.28 6.38 5.43 o 6 9 1 9.98 20.35 9.43 o 7 9 1 1.95 16.61 5.08 o 8 9 1 61.95 74.63 6.71 o -8 10 1 216.04 200.30 15.64 o -7 10 1 564.96 566.18 12.17 o -6 10 1 150.21 151.68 8.86 o -5 10 1 2.27 6.35 5.62 o -4 10 1 1802.10 1885.98 23.57 o -3 10 1 72.26 75.39 15.50 o -2 10 1 1346.25 1376.48 11.67 o -1 10 1 809.17 846.19 7.13 o 0 10 1 2935.64 2963.59 14.74 o 1 10 1 5.82 9.68 3.77 o 2 10 1 740.37 756.99 8.93 o 3 10 1 448.96 482.78 8.80 o 4 10 1 1541.54 1539.20 19.93 o 5 10 1 170.47 137.46 8.09 o 6 10 1 126.16 123.85 8.29 o 7 10 1 71.24 74.34 8.00 o 8 10 1 53.13 52.58 8.55 o -7 11 1 119.38 128.72 9.43 o -6 11 1 368.47 372.89 12.68 o -5 11 1 680.16 662.13 15.36 o -4 11 1 37.97 45.16 6.02 o -3 11 1 1203.27 1287.90 19.22 o -2 11 1 1095.49 1091.33 13.15 o -1 11 1 967.85 984.06 9.19 o 0 11 1 42.04 50.94 3.35 o 1 11 1 462.87 456.91 10.24 o 2 11 1 2.84 7.64 3.36 o 3 11 1 236.73 240.50 13.48 o 4 11 1 73.62 80.95 7.95 o 5 11 1 514.16 509.55 19.83 o 6 11 1 61.24 64.85 7.32 o 7 11 1 15.17 19.54 7.05 o -7 12 1 77.46 73.66 8.77 o -6 12 1 12.77 21.42 6.48 o -5 12 1 447.60 428.19 12.97 o -4 12 1 1004.75 963.45 18.15 o -3 12 1 375.60 352.95 10.78 o -2 12 1 16.34 13.34 4.99 o -1 12 1 199.47 198.52 4.92 o 0 12 1 643.85 670.43 7.97 o 1 12 1 311.66 327.08 9.61 o 2 12 1 4.94 4.19 3.80 o 3 12 1 716.66 756.91 15.26 o 4 12 1 215.73 203.77 9.23 o 5 12 1 2.38 12.19 5.90 o 6 12 1 152.71 151.51 9.43 o 7 12 1 544.27 518.01 17.94 o -6 13 1 496.94 508.26 15.07 o -5 13 1 338.92 321.92 12.01 o -4 13 1 39.91 36.14 6.56 o -3 13 1 76.41 67.59 7.02 o -2 13 1 485.22 484.80 9.83 o -1 13 1 100.35 110.68 4.84 o 0 13 1 674.66 703.12 10.29 o 1 13 1 2075.58 2101.86 19.67 o 2 13 1 1178.99 1163.72 14.87 o 3 13 1 0.54 0.00 5.24 o 4 13 1 487.18 468.02 25.50 o 5 13 1 426.61 408.27 12.76 o 6 13 1 363.39 349.89 28.05 o -6 14 1 1.76 14.01 10.24 o -5 14 1 203.84 211.62 28.85 o -4 14 1 338.95 336.82 12.13 o -3 14 1 368.01 361.07 11.91 o -2 14 1 6.97 6.14 7.76 o -1 14 1 551.03 544.80 11.24 o 0 14 1 475.91 468.42 8.46 o 1 14 1 12.64 21.52 6.60 o 2 14 1 132.08 140.69 6.54 o 3 14 1 804.23 814.74 33.89 o 4 14 1 321.05 306.46 11.44 o 5 14 1 1.34 15.25 11.45 o 6 14 1 43.27 46.08 11.05 o -5 15 1 168.59 161.59 12.67 o -4 15 1 9.22 26.76 7.21 o -3 15 1 701.94 696.32 23.89 o -2 15 1 1236.98 1300.71 17.02 o -1 15 1 182.77 182.05 7.30 o 0 15 1 18.15 18.59 11.24 o 1 15 1 369.43 394.83 14.95 o 2 15 1 1002.96 1027.52 21.31 o 3 15 1 31.12 36.27 6.64 o 4 15 1 161.34 164.87 9.78 o 5 15 1 411.99 419.76 19.69 o -4 16 1 91.14 90.44 8.86 o -3 16 1 42.18 44.23 7.48 o -2 16 1 0.78 8.20 5.22 o -1 16 1 288.04 321.69 9.44 o 0 16 1 428.36 505.10 13.83 o 1 16 1 357.42 383.30 10.20 o 2 16 1 4.32 7.29 8.58 o 3 16 1 638.63 656.87 27.12 o 4 16 1 730.05 752.48 40.49 o -3 17 1 398.39 452.58 14.86 o -2 17 1 370.68 371.21 13.35 o -1 17 1 6.93 12.39 9.16 o 0 17 1 226.21 247.06 13.88 o 1 17 1 719.31 794.70 14.38 o 2 17 1 397.17 419.70 11.15 o 3 17 1 12.56 35.57 10.51 o 0 18 1 535.73 572.49 22.12 o -9 0 2 354.65 385.11 18.88 o -8 0 2 2468.42 2356.82 40.14 o -7 0 2 3699.13 3635.24 47.68 o -6 0 2 373.25 328.88 8.80 o -5 0 2 6625.36 6763.93 40.26 o -4 0 2 16072.52 16566.45 196.36 o -3 0 2 4949.34 5226.96 65.18 o -2 0 2 5440.11 5452.80 28.27 o -1 0 2 17747.49 17346.69 172.48 o 0 0 2 19943.67 21180.75 157.61 o 1 0 2 577.55 613.00 7.34 o 2 0 2 25343.15 27723.04 171.66 o 3 0 2 12022.37 11771.99 226.71 o 4 0 2 1252.42 1219.82 39.45 o 5 0 2 816.39 811.74 20.68 o 6 0 2 6373.39 6300.58 62.22 o 7 0 2 6397.41 6335.75 66.73 o 8 0 2 1270.70 1173.41 28.66 o 9 0 2 28.86 32.88 9.97 o -9 1 2 1158.59 1214.46 22.06 o -8 1 2 406.34 430.97 16.45 o -7 1 2 865.71 853.29 15.85 o -6 1 2 2679.32 2706.09 25.68 o -5 1 2 2864.11 2827.09 16.33 o -4 1 2 4652.77 4990.25 36.08 o -3 1 2 40023.03 41243.17 355.34 o -2 1 2 4438.39 4507.26 29.94 o -1 1 2 1909.06 1900.79 17.46 o 0 1 2 10388.84 10146.53 75.96 o 1 1 2 39671.80 41213.95 960.40 o 2 1 2 6161.48 6524.39 53.03 o 3 1 2 793.41 913.84 6.62 o 4 1 2 3990.04 3900.74 17.75 o 5 1 2 6542.28 6596.20 33.19 o 6 1 2 1520.55 1502.38 19.44 o 7 1 2 328.44 305.48 10.29 o 8 1 2 1467.34 1426.65 22.47 o 9 1 2 867.02 823.87 18.42 o -9 2 2 412.72 385.89 13.16 o -8 2 2 1587.41 1603.62 23.42 o -7 2 2 354.55 375.71 8.75 o -6 2 2 224.49 202.27 6.36 o -5 2 2 3174.90 3134.40 32.84 o -4 2 2 9102.84 8934.09 33.00 o -3 2 2 1240.16 1079.07 23.86 o -2 2 2 4312.16 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