#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013621.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_2013621_Fobs loop_ _publ_author_name 'Luo, Jun' 'Zhou, Xi-Geng' 'Weng, Lin-Hong' 'Hou, Xiu-Feng' _publ_section_title ; Di-\m-cyanato-bis[(cyanato-\kN)(tetramethylethylenediamine-\k^2^N,N')copper(II)] and catena-poly[[\m~3~-cyanato-\k^3^O:N:N-bis[(cyanato-\kN)(1,3-diaminopropane-\k^2^N,N')copper(II)]]-\m~3~-cyanato-\k^3^N:N:O] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m519 _journal_page_last m522 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.049 _cell_angle_gamma 90.000 _cell_length_a 6.7109 _cell_length_b 6.6359 _cell_length_c 19.2299 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.7776 _[local]_cod_data_source_file gg1183IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' II in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.55 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 362.03 357.89 10.86 o 4 0 0 14881.05 15180.10 87.51 o 6 0 0 162.61 134.85 14.66 o 8 0 0 301.98 275.16 15.91 o 1 1 0 5121.23 5582.96 62.17 o 2 1 0 123.91 350.46 6.45 o 3 1 0 271.88 311.24 6.58 o 4 1 0 7.65 4.84 2.91 o 5 1 0 866.58 847.12 23.81 o 6 1 0 344.97 332.71 9.95 o 7 1 0 43.50 44.06 5.84 o 8 1 0 0.23 4.64 5.15 o 0 2 0 1122.20 1178.23 21.90 o 1 2 0 7608.08 8837.50 331.11 o 2 2 0 12.32 13.43 2.51 o 3 2 0 1047.01 952.11 13.77 o 4 2 0 565.49 604.88 27.98 o 5 2 0 1847.92 1818.94 23.91 o 6 2 0 3.07 19.17 5.21 o 7 2 0 59.76 72.73 8.34 o 8 2 0 38.14 41.43 7.91 o 1 3 0 2651.78 3006.18 76.11 o 2 3 0 8.35 12.78 4.06 o 3 3 0 1651.11 1428.57 28.54 o 4 3 0 0.57 18.23 5.10 o 5 3 0 553.64 552.12 14.14 o 6 3 0 25.47 31.67 6.17 o 7 3 0 110.41 118.30 9.74 o 0 4 0 3143.34 3232.72 53.51 o 1 4 0 665.95 794.70 18.35 o 2 4 0 0.09 6.03 4.30 o 3 4 0 503.71 489.74 12.24 o 4 4 0 1040.83 979.09 17.62 o 5 4 0 268.45 306.52 11.60 o 6 4 0 5.05 14.36 8.73 o 7 4 0 33.18 26.27 10.66 o 1 5 0 101.20 122.33 9.65 o 2 5 0 1458.24 1636.87 81.41 o 3 5 0 52.43 48.91 8.00 o 4 5 0 28.13 25.05 7.95 o 5 5 0 30.85 44.00 10.42 o 6 5 0 143.40 163.90 15.42 o 0 6 0 2015.61 1755.69 43.80 o 1 6 0 16.87 18.02 6.69 o 2 6 0 0.01 1.07 5.46 o 3 6 0 71.78 85.54 18.37 o 4 6 0 907.26 1037.14 41.50 o 5 6 0 5.83 12.83 9.13 o 6 6 0 2.15 -11.13 11.83 o 1 7 0 336.91 344.09 19.51 o 2 7 0 60.36 54.31 9.99 o 3 7 0 335.34 369.47 35.41 o 4 7 0 0.01 1.52 8.05 o 0 8 0 5.54 4.77 10.24 o 1 8 0 178.93 194.13 14.91 o 2 8 0 0.60 5.26 7.11 o -7 0 1 144.25 154.01 11.40 o -5 0 1 353.45 352.43 13.15 o -3 0 1 1407.14 1369.59 25.25 o -1 0 1 2340.70 2395.13 87.50 o 1 0 1 15519.36 15976.54 100.39 o 3 0 1 1622.10 1412.11 18.58 o 5 0 1 3311.61 3286.88 69.14 o 7 0 1 79.32 94.92 10.35 o -8 1 1 50.25 51.42 8.35 o -7 1 1 2.77 4.89 4.47 o -6 1 1 2.79 13.13 4.06 o -5 1 1 2076.09 2005.76 20.91 o -4 1 1 706.15 701.70 11.05 o -3 1 1 89.07 78.28 3.82 o -2 1 1 2900.61 3207.98 27.60 o -1 1 1 9998.95 11380.54 103.13 o 0 1 1 3618.40 4396.07 271.07 o 1 1 1 1408.54 1484.46 15.99 o 2 1 1 1202.08 1202.28 15.63 o 3 1 1 1467.88 1274.18 16.34 o 4 1 1 663.13 635.10 10.66 o 5 1 1 769.96 758.86 13.10 o 6 1 1 9.55 14.03 4.22 o 7 1 1 35.87 50.00 6.19 o 8 1 1 21.68 26.22 6.09 o -8 2 1 57.15 52.61 8.43 o -7 2 1 89.14 101.26 9.00 o -6 2 1 563.99 533.68 15.78 o -5 2 1 449.84 444.62 12.29 o -4 2 1 1664.76 1591.46 54.61 o -3 2 1 1222.59 1020.21 14.04 o -2 2 1 3436.25 3358.02 30.95 o -1 2 1 980.90 1194.25 47.86 o 0 2 1 10460.42 12869.21 458.35 o 1 2 1 1472.90 1935.55 117.08 o 2 2 1 4151.47 4101.61 126.53 o 3 2 1 1.14 2.04 2.24 o 4 2 1 319.05 290.02 11.09 o 5 2 1 417.22 399.15 9.93 o 6 2 1 877.70 819.97 16.04 o 7 2 1 5.65 14.45 6.69 o 8 2 1 0.04 2.48 6.32 o -8 3 1 119.33 126.44 23.13 o -7 3 1 25.13 27.95 6.67 o -6 3 1 30.25 29.87 6.02 o -5 3 1 166.17 163.65 8.73 o -4 3 1 2736.05 2742.15 70.51 o -3 3 1 318.13 316.78 8.85 o -2 3 1 438.88 488.76 9.57 o -1 3 1 166.97 172.45 8.30 o 0 3 1 13503.86 14987.75 270.45 o 1 3 1 4.19 9.30 3.31 o 2 3 1 287.28 319.20 25.61 o 3 3 1 19.46 27.30 3.97 o 4 3 1 3086.43 2873.43 63.33 o 5 3 1 0.08 12.72 4.57 o 6 3 1 16.94 16.29 5.59 o 7 3 1 10.30 15.18 6.50 o -7 4 1 46.55 52.49 12.35 o -6 4 1 266.53 259.78 25.87 o -5 4 1 40.30 56.80 6.60 o -4 4 1 64.77 84.63 7.11 o -3 4 1 906.76 802.40 19.47 o -2 4 1 868.41 870.01 118.23 o -1 4 1 301.34 279.22 11.53 o 0 4 1 0.58 7.44 3.77 o 1 4 1 2214.37 2362.30 71.87 o 2 4 1 705.11 812.55 28.17 o 3 4 1 276.21 269.93 9.62 o 4 4 1 34.58 58.06 6.19 o 5 4 1 485.52 496.52 15.79 o 6 4 1 201.49 208.09 16.76 o 7 4 1 19.72 24.02 10.73 o -6 5 1 0.11 8.95 9.05 o -5 5 1 582.20 613.25 39.82 o -4 5 1 13.47 16.02 7.30 o -3 5 1 154.74 142.53 15.45 o -2 5 1 20.31 32.98 7.10 o -1 5 1 2137.07 2388.20 124.23 o 0 5 1 97.37 75.57 10.33 o 1 5 1 662.21 682.42 20.13 o 2 5 1 1.93 11.60 5.56 o 3 5 1 1118.46 1092.77 21.85 o 4 5 1 25.41 23.62 7.98 o 5 5 1 255.18 261.40 25.69 o 6 5 1 1.93 5.20 9.17 o -6 6 1 19.42 24.19 16.07 o -5 6 1 91.53 90.39 13.21 o -4 6 1 28.84 50.85 10.43 o -3 6 1 505.33 501.44 55.54 o -2 6 1 135.82 126.54 12.18 o -1 6 1 405.48 368.02 16.22 o 0 6 1 41.79 38.45 7.33 o 1 6 1 590.67 704.92 22.21 o 2 6 1 123.40 119.91 16.25 o 3 6 1 230.91 240.33 19.69 o 4 6 1 17.16 35.91 9.23 o 5 6 1 173.70 216.69 21.81 o -4 7 1 115.79 107.43 30.37 o -3 7 1 20.84 33.67 9.63 o -2 7 1 0.60 6.61 6.55 o -1 7 1 60.47 69.56 10.05 o 0 7 1 260.14 257.09 15.36 o 1 7 1 25.61 21.42 7.51 o 2 7 1 0.17 0.16 6.21 o 3 7 1 39.06 13.95 12.01 o 4 7 1 142.86 153.46 27.64 o -3 8 1 47.92 49.98 16.07 o -2 8 1 432.18 387.73 50.86 o -1 8 1 4.71 7.03 6.96 o 0 8 1 75.33 112.90 23.13 o 1 8 1 70.23 60.01 10.76 o 2 8 1 467.59 448.46 31.79 o -8 0 2 161.04 166.57 13.34 o -6 0 2 860.06 794.68 56.77 o -4 0 2 2720.56 2783.21 63.13 o -2 0 2 7343.51 7062.09 106.84 o 0 0 2 18316.30 16228.79 120.26 o 2 0 2 2579.04 2201.63 36.29 o 4 0 2 7001.57 6978.69 52.90 o 6 0 2 241.90 246.04 12.49 o 8 0 2 320.50 302.97 16.83 o -8 1 2 25.69 39.44 7.85 o -7 1 2 116.89 130.99 9.57 o -6 1 2 351.06 327.03 12.18 o -5 1 2 52.68 76.90 5.46 o -4 1 2 280.57 328.66 6.24 o -3 1 2 1331.45 1272.01 14.84 o -2 1 2 500.90 474.32 5.57 o -1 1 2 602.66 667.45 5.67 o 0 1 2 2427.64 2760.37 30.29 o 1 1 2 2186.49 2218.39 10.83 o 2 1 2 13.53 23.94 5.45 o 3 1 2 41.47 30.61 2.02 o 4 1 2 606.50 639.72 12.80 o 5 1 2 1019.40 953.66 14.62 o 6 1 2 117.85 124.48 6.95 o 7 1 2 14.70 13.23 5.03 o 8 1 2 19.93 20.48 6.01 o -8 2 2 8.80 12.90 6.57 o -7 2 2 54.63 55.93 7.46 o -6 2 2 22.67 28.96 5.72 o -5 2 2 1685.20 1638.60 45.24 o -4 2 2 715.40 746.70 20.05 o -3 2 2 306.29 348.47 11.50 o -2 2 2 52.69 51.83 5.18 o -1 2 2 8426.92 9463.93 160.97 o 0 2 2 6561.58 7562.63 557.07 o 1 2 2 223.65 217.19 5.62 o 2 2 2 69.35 48.26 2.77 o 3 2 2 2506.44 2420.35 38.90 o 4 2 2 852.42 876.32 34.04 o 5 2 2 66.94 69.26 5.51 o 6 2 2 0.47 11.70 4.36 o 7 2 2 93.34 96.97 7.83 o 8 2 2 37.99 39.92 9.59 o -8 3 2 0.02 -5.30 14.13 o -7 3 2 139.13 157.04 10.55 o -6 3 2 9.37 7.59 5.16 o -5 3 2 42.89 47.13 5.95 o -4 3 2 36.30 44.01 7.42 o -3 3 2 1696.41 1539.90 27.68 o -2 3 2 655.83 671.37 21.07 o -1 3 2 617.80 619.23 16.60 o 0 3 2 514.01 552.72 13.29 o 1 3 2 4407.82 5176.02 83.44 o 2 3 2 260.14 245.86 30.90 o 3 3 2 384.84 430.33 11.40 o 4 3 2 66.72 81.32 6.57 o 5 3 2 1212.79 1218.99 59.80 o 6 3 2 2.36 5.42 4.99 o 7 3 2 62.70 66.93 8.63 o -7 4 2 0.29 4.02 8.75 o -6 4 2 34.91 48.44 10.86 o -5 4 2 696.33 683.07 22.73 o -4 4 2 416.22 429.33 22.60 o -3 4 2 6.10 13.20 3.87 o -2 4 2 11.11 4.41 4.25 o -1 4 2 1697.09 1863.80 41.15 o 0 4 2 965.57 921.78 38.32 o 1 4 2 302.70 260.15 11.01 o 2 4 2 6.97 5.15 3.98 o 3 4 2 747.09 679.54 24.85 o 4 4 2 607.33 608.15 14.50 o 5 4 2 135.27 151.83 9.49 o 6 4 2 6.73 10.18 5.59 o 7 4 2 67.39 78.19 10.70 o -6 5 2 175.84 158.37 15.45 o -5 5 2 48.81 67.40 12.10 o -4 5 2 387.49 359.67 20.48 o -3 5 2 99.01 91.00 18.81 o -2 5 2 853.47 726.99 48.30 o -1 5 2 27.79 41.32 9.71 o 0 5 2 1094.22 910.75 46.80 o 1 5 2 158.15 146.64 10.47 o 2 5 2 1048.63 986.11 40.70 o 3 5 2 19.33 28.87 5.25 o 4 5 2 202.95 202.48 10.55 o 5 5 2 29.24 32.20 9.80 o 6 5 2 143.74 166.53 23.84 o -6 6 2 108.20 131.21 23.49 o -5 6 2 43.43 37.26 10.61 o -4 6 2 512.53 528.90 30.73 o -3 6 2 108.57 96.86 17.84 o -2 6 2 396.95 418.60 56.60 o -1 6 2 39.07 34.31 7.60 o 0 6 2 1415.20 1270.58 31.52 o 1 6 2 13.82 15.10 6.73 o 2 6 2 340.66 346.84 16.29 o 3 6 2 23.25 20.70 7.68 o 4 6 2 548.83 574.28 30.20 o 5 6 2 2.79 12.01 15.19 o -4 7 2 4.32 3.48 8.23 o -3 7 2 302.50 276.63 30.82 o -2 7 2 80.97 87.71 11.92 o -1 7 2 2.35 3.96 6.55 o 0 7 2 3.21 8.58 6.43 o 1 7 2 595.41 597.87 22.62 o 2 7 2 67.63 62.17 12.36 o 3 7 2 24.42 11.50 7.55 o 4 7 2 0.38 3.36 11.66 o -3 8 2 62.36 53.86 16.42 o -2 8 2 11.06 7.65 7.69 o -1 8 2 343.13 345.31 19.41 o 0 8 2 13.57 5.56 7.49 o 1 8 2 48.82 26.90 9.48 o 2 8 2 10.39 9.74 7.85 o -7 0 3 661.38 627.14 27.37 o -5 0 3 20.05 27.30 5.51 o -3 0 3 7943.32 7918.01 63.75 o -1 0 3 211.64 180.48 4.77 o 1 0 3 8909.64 8965.93 65.43 o 3 0 3 721.09 666.30 8.56 o 5 0 3 1766.44 1702.11 35.76 o 7 0 3 62.41 54.12 9.24 o -8 1 3 88.71 88.41 9.45 o -7 1 3 0.89 8.09 5.69 o -6 1 3 4.55 18.78 5.07 o -5 1 3 819.27 760.97 26.13 o -4 1 3 1353.55 1299.86 28.81 o -3 1 3 7.32 4.52 1.33 o -2 1 3 562.90 740.64 7.62 o -1 1 3 3495.61 3729.85 65.39 o 0 1 3 192.31 237.93 4.86 o 1 1 3 92.29 102.73 2.48 o 2 1 3 960.38 1184.34 16.72 o 3 1 3 2076.73 2069.04 22.97 o 4 1 3 290.39 246.45 7.14 o 5 1 3 13.59 21.25 4.05 o 6 1 3 0.58 -0.73 3.64 o 7 1 3 134.14 139.55 8.36 o 8 1 3 40.81 45.87 7.82 o -8 2 3 161.36 148.86 11.36 o -7 2 3 128.75 130.89 9.66 o -6 2 3 174.06 192.96 13.17 o -5 2 3 23.53 41.70 7.90 o -4 2 3 2290.49 2245.27 95.05 o -3 2 3 467.38 522.94 9.87 o -2 2 3 2825.81 2952.01 45.73 o -1 2 3 188.30 178.72 3.58 o 0 2 3 10321.77 11136.08 143.57 o 1 2 3 633.28 708.78 9.84 o 2 2 3 4227.70 4286.77 24.84 o 3 2 3 316.68 304.32 5.47 o 4 2 3 2084.58 2065.06 65.03 o 5 2 3 316.79 320.25 9.29 o 6 2 3 435.47 426.46 11.62 o 7 2 3 17.43 20.56 5.43 o 8 2 3 80.07 69.65 11.04 o -8 3 3 73.13 72.76 21.01 o -7 3 3 24.60 24.37 9.92 o -6 3 3 228.06 225.77 10.57 o -5 3 3 23.98 18.14 4.80 o -4 3 3 628.00 652.45 13.39 o -3 3 3 598.42 609.48 19.41 o -2 3 3 1113.92 1194.36 33.52 o -1 3 3 0.91 2.95 2.38 o 0 3 3 2096.49 2209.34 20.41 o 1 3 3 63.17 71.00 6.62 o 2 3 3 819.01 808.22 61.98 o 3 3 3 53.70 57.66 4.18 o 4 3 3 748.15 776.68 34.29 o 5 3 3 81.81 101.16 7.98 o 6 3 3 61.69 65.50 7.69 o 7 3 3 18.49 19.48 7.97 o -7 4 3 127.06 127.80 15.44 o -6 4 3 175.70 179.90 14.50 o -5 4 3 85.98 97.35 11.63 o -4 4 3 546.29 505.12 17.92 o -3 4 3 901.38 887.33 45.83 o -2 4 3 763.01 705.59 11.99 o -1 4 3 129.08 149.87 13.60 o 0 4 3 947.06 786.65 17.99 o 1 4 3 1175.43 1159.34 33.20 o 2 4 3 318.44 297.50 11.96 o 3 4 3 10.31 20.59 4.44 o 4 4 3 286.84 292.09 12.36 o 5 4 3 230.27 244.66 11.27 o 6 4 3 162.67 155.41 12.06 o 7 4 3 11.92 10.10 7.99 o -6 5 3 4.30 8.60 8.93 o -5 5 3 505.30 508.19 22.60 o -4 5 3 85.86 90.19 13.86 o -3 5 3 2.91 6.48 6.11 o -2 5 3 65.11 83.25 10.95 o -1 5 3 2160.49 1926.92 175.27 o 0 5 3 654.32 612.58 18.05 o 1 5 3 0.17 10.91 11.57 o 2 5 3 91.24 101.91 9.42 o 3 5 3 1081.40 981.78 42.97 o 4 5 3 170.37 161.22 13.07 o 5 5 3 4.10 2.01 6.34 o 6 5 3 7.18 4.41 13.77 o -6 6 3 28.29 41.68 18.19 o -5 6 3 0.03 3.10 8.14 o -4 6 3 51.22 69.01 11.19 o -3 6 3 852.17 790.86 59.87 o -2 6 3 264.22 225.77 27.55 o -1 6 3 53.55 54.13 8.72 o 0 6 3 187.79 191.35 12.30 o 1 6 3 1274.10 1187.77 71.26 o 2 6 3 199.21 159.27 12.19 o 3 6 3 45.83 48.71 9.24 o 4 6 3 80.40 73.64 16.42 o 5 6 3 339.69 339.77 29.67 o -4 7 3 76.60 85.89 13.25 o -3 7 3 0.02 1.15 7.49 o -2 7 3 11.26 6.62 6.69 o -1 7 3 77.14 63.78 10.24 o 0 7 3 144.15 130.40 12.27 o 1 7 3 0.80 6.39 6.61 o 2 7 3 3.06 1.29 6.59 o 3 7 3 54.80 50.86 15.19 o 4 7 3 61.22 47.86 16.07 o -2 8 3 206.17 168.07 18.90 o -1 8 3 9.40 21.70 8.55 o 0 8 3 399.54 334.21 18.91 o 1 8 3 48.12 47.59 10.68 o 2 8 3 297.90 262.77 25.78 o -8 0 4 12.16 22.25 14.30 o -6 0 4 589.59 568.08 21.37 o -4 0 4 39.73 27.41 3.13 o -2 0 4 14566.49 14926.76 76.64 o 0 0 4 11.38 21.01 1.77 o 2 0 4 14602.03 14549.72 179.33 o 4 0 4 693.94 620.05 15.02 o 6 0 4 454.41 441.91 16.17 o 8 0 4 108.18 118.49 16.25 o -8 1 4 164.71 161.65 11.65 o -7 1 4 194.13 197.28 10.81 o -6 1 4 402.36 388.34 22.56 o -5 1 4 36.87 39.10 5.26 o -4 1 4 953.09 982.78 17.72 o -3 1 4 3195.08 3393.88 18.83 o -2 1 4 4910.16 5249.14 61.45 o -1 1 4 72.16 73.12 2.87 o 0 1 4 11.94 16.55 1.32 o 1 1 4 901.24 752.82 6.98 o 2 1 4 2270.04 2442.34 59.57 o 3 1 4 26.63 29.42 2.26 o 4 1 4 273.52 267.04 7.41 o 5 1 4 53.26 60.02 5.17 o 6 1 4 155.24 160.99 7.84 o 7 1 4 0.12 6.55 5.44 o 8 1 4 41.95 50.56 10.44 o -8 2 4 12.05 26.16 7.12 o -7 2 4 3.11 17.45 5.97 o -6 2 4 253.15 243.33 10.54 o -5 2 4 894.28 859.20 19.42 o -4 2 4 591.91 552.54 19.86 o -3 2 4 88.38 78.85 3.84 o -2 2 4 1143.12 1380.20 25.24 o -1 2 4 4482.22 4559.87 34.61 o 0 2 4 4742.50 5226.67 204.85 o 1 2 4 4.92 13.97 1.62 o 2 2 4 476.10 521.16 6.83 o 3 2 4 3753.08 3809.09 26.46 o 4 2 4 800.19 732.96 22.71 o 5 2 4 0.89 2.85 3.49 o 6 2 4 105.32 111.47 7.37 o 7 2 4 256.08 253.22 11.71 o -8 3 4 10.58 10.95 15.54 o -7 3 4 366.68 349.91 44.41 o -6 3 4 57.79 53.39 10.48 o -5 3 4 60.18 64.01 6.32 o -4 3 4 160.16 158.32 7.36 o -3 3 4 3483.12 3624.17 42.27 o -2 3 4 1417.50 1547.83 50.40 o -1 3 4 106.12 117.48 5.92 o 0 3 4 5.34 15.57 2.80 o 1 3 4 6427.74 6690.04 47.53 o 2 3 4 1410.63 1417.10 27.40 o 3 3 4 2.74 4.36 2.53 o 4 3 4 10.83 5.29 4.19 o 5 3 4 1292.07 1299.82 26.62 o 6 3 4 38.67 37.43 8.13 o 7 3 4 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