#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:08:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181145 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/24/2222452.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_2222452_Fobs loop_ _publ_author_name 'Bai, Su-Zhen' 'Lou, Xin-Hua' 'Li, Hong-Mei' 'Shi, Hui' _publ_section_title ; Chlorido[(E)-2-hydroxy-6-(isonicotinoylhydrazonomethyl)phenyl]mercury(II) monohydrate ; _journal_coeditor_code SI2184 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m842 _journal_page_last m843 _journal_volume 65 _journal_year 2009 _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 104.685 _cell_angle_gamma 90.000 _cell_length_a 14.5932 _cell_length_b 14.0111 _cell_length_c 15.3711 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file si2184Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' D in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1086.91 _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 1107.44 1240.42 36.84 o 4 0 0 253521.16 241839.97 2695.08 o 6 0 0 286194.72 266759.91 2988.27 o 8 0 0 19167.02 19252.80 401.33 o 10 0 0 74750.09 75165.62 932.43 o 12 0 0 46371.60 45571.57 777.04 o 14 0 0 826.64 941.05 143.02 o 16 0 0 19946.55 21191.54 511.91 o 2 1 0 80.29 90.77 11.01 o 3 1 0 564.19 557.69 21.99 o 4 1 0 198.77 173.15 18.27 o 5 1 0 3280.20 3322.65 58.57 o 6 1 0 655.24 624.37 33.10 o 7 1 0 2460.75 2602.44 62.86 o 8 1 0 530.63 568.65 40.88 o 9 1 0 14.90 21.07 31.75 o 10 1 0 67.74 -1.31 34.94 o 11 1 0 804.42 844.02 54.30 o 12 1 0 309.72 272.63 49.26 o 13 1 0 583.59 735.68 71.81 o 14 1 0 152.96 140.22 55.01 o 15 1 0 41.76 114.65 66.24 o 16 1 0 54.33 -57.89 79.91 o 17 1 0 166.68 428.39 149.46 o 0 2 0 146413.13 135069.25 2791.55 o 1 2 0 72476.95 72588.54 621.44 o 2 2 0 39466.23 40333.81 484.99 o 3 2 0 159704.78 153529.72 1215.68 o 4 2 0 22660.44 22314.70 205.04 o 5 2 0 5361.52 5318.00 75.97 o 6 2 0 89316.52 86956.54 722.72 o 7 2 0 46615.66 47274.32 422.41 o 8 2 0 20063.82 20635.01 220.08 o 9 2 0 54867.96 53778.93 488.00 o 10 2 0 26358.01 26287.78 278.52 o 11 2 0 496.00 645.64 51.33 o 12 2 0 14661.36 15153.87 210.34 o 13 2 0 17817.29 18050.59 232.55 o 14 2 0 158.88 191.49 57.40 o 15 2 0 7704.61 7487.51 170.86 o 16 2 0 2875.94 2879.74 133.50 o 1 3 0 7108.96 7187.78 100.25 o 2 3 0 16392.00 16809.07 166.52 o 3 3 0 1052.35 1094.37 30.56 o 4 3 0 14578.80 15282.77 152.46 o 5 3 0 8656.15 9085.96 108.74 o 6 3 0 1161.94 1149.97 42.05 o 7 3 0 1520.84 1457.97 48.81 o 8 3 0 10499.13 10692.12 147.84 o 9 3 0 404.93 413.41 43.94 o 10 3 0 5301.88 5312.67 106.19 o 11 3 0 1083.73 1105.50 61.64 o 12 3 0 1654.14 1749.35 81.16 o 13 3 0 616.90 605.05 61.17 o 14 3 0 4846.64 4903.95 136.77 o 15 3 0 10.46 -21.16 61.91 o 16 3 0 396.20 503.35 92.16 o 0 4 0 34596.48 33668.55 560.52 o 1 4 0 89764.09 87509.13 769.66 o 2 4 0 1515.19 1820.74 51.97 o 3 4 0 238736.95 223482.02 1984.87 o 4 4 0 5716.69 5519.74 75.95 o 5 4 0 13903.95 14000.23 150.71 o 6 4 0 206.79 375.61 42.47 o 7 4 0 70757.42 69944.26 602.20 o 8 4 0 1265.46 1359.07 52.60 o 9 4 0 81508.45 81458.61 707.50 o 10 4 0 1386.33 1292.46 60.03 o 11 4 0 30.68 123.54 43.82 o 12 4 0 9.72 70.77 50.52 o 13 4 0 26779.32 26683.36 352.54 o 14 4 0 18.73 -85.01 64.92 o 15 4 0 14592.67 14479.34 245.27 o 16 4 0 387.27 388.16 88.48 o 1 5 0 3654.21 3750.51 63.21 o 2 5 0 69885.75 69765.19 572.83 o 3 5 0 2967.64 3057.53 49.09 o 4 5 0 28971.90 28751.27 285.66 o 5 5 0 6205.40 6109.80 88.23 o 6 5 0 5550.62 5930.22 92.18 o 7 5 0 132.39 83.35 29.06 o 8 5 0 28284.12 28424.90 411.87 o 9 5 0 2974.30 3102.29 82.54 o 10 5 0 7295.34 7279.56 127.52 o 11 5 0 3602.81 3497.31 96.15 o 12 5 0 2975.50 3012.21 106.25 o 13 5 0 207.13 238.95 64.62 o 14 5 0 10524.96 10705.26 204.79 o 15 5 0 1656.19 1567.27 98.39 o 16 5 0 686.28 630.66 106.74 o 0 6 0 57705.51 58075.65 863.41 o 1 6 0 337.00 474.03 27.68 o 2 6 0 5095.16 5123.03 76.51 o 3 6 0 33101.83 32682.38 297.18 o 4 6 0 24212.34 24312.04 232.52 o 5 6 0 6602.34 6628.74 95.15 o 6 6 0 33602.51 33071.51 313.05 o 7 6 0 19442.08 19305.00 210.18 o 8 6 0 59.29 100.86 42.15 o 9 6 0 15709.71 15712.52 195.18 o 10 6 0 21292.24 20885.67 243.71 o 11 6 0 120.41 130.69 52.17 o 12 6 0 10959.16 11357.75 177.72 o 13 6 0 10155.83 10127.32 303.63 o 14 6 0 217.53 294.92 77.68 o 15 6 0 2399.07 2267.30 173.19 o 1 7 0 48575.50 47768.84 497.48 o 2 7 0 5082.56 5237.42 100.12 o 3 7 0 5244.30 5510.70 87.24 o 4 7 0 1127.66 1150.65 48.33 o 5 7 0 42302.86 41240.16 398.38 o 6 7 0 912.46 927.12 44.22 o 7 7 0 19154.47 18549.38 207.96 o 8 7 0 1938.25 1860.00 71.02 o 9 7 0 8075.95 7917.98 162.66 o 10 7 0 1549.83 1465.64 75.23 o 11 7 0 25459.32 25983.25 323.18 o 12 7 0 2251.46 2336.80 111.56 o 13 7 0 3905.10 3596.07 140.65 o 14 7 0 592.98 722.06 93.85 o 15 7 0 5017.32 4991.20 197.98 o 0 8 0 35535.27 33750.34 539.39 o 1 8 0 5.82 -6.97 23.71 o 2 8 0 6584.23 6545.15 182.51 o 3 8 0 407.42 523.92 40.85 o 4 8 0 12100.32 11664.48 171.19 o 5 8 0 2710.08 2825.22 78.16 o 6 8 0 34301.79 33715.51 360.25 o 7 8 0 79.06 23.23 36.03 o 8 8 0 941.13 1017.43 61.58 o 9 8 0 1073.48 1085.46 65.30 o 10 8 0 14815.64 14887.17 264.14 o 11 8 0 287.03 329.11 59.26 o 12 8 0 13972.00 14629.87 464.90 o 13 8 0 0.45 5.72 72.83 o 14 8 0 15.51 -14.39 76.86 o 15 8 0 56.57 -48.23 92.37 o 1 9 0 58914.55 56780.73 608.18 o 2 9 0 10867.90 10848.96 155.19 o 3 9 0 2727.90 2922.86 146.12 o 4 9 0 17150.69 17185.31 196.50 o 5 9 0 78287.43 75504.02 717.60 o 6 9 0 1774.14 1785.29 68.17 o 7 9 0 15125.26 15052.29 207.74 o 8 9 0 5994.21 6173.16 128.08 o 9 9 0 15748.94 15640.96 224.23 o 10 9 0 4819.52 4775.83 156.08 o 11 9 0 25315.08 25726.27 586.38 o 12 9 0 1223.02 1109.27 96.26 o 13 9 0 1778.54 1878.84 120.49 o 14 9 0 1646.99 1591.53 133.63 o 0 10 0 3944.78 3940.28 142.00 o 1 10 0 2149.74 2045.43 76.27 o 2 10 0 232.00 291.42 42.22 o 3 10 0 12968.61 13567.80 220.82 o 4 10 0 2261.96 2362.96 83.65 o 5 10 0 117.54 193.99 47.31 o 6 10 0 1939.20 2064.79 78.81 o 7 10 0 641.27 693.10 58.66 o 8 10 0 0.22 1.29 44.40 o 9 10 0 4616.78 4526.24 120.29 o 10 10 0 2702.64 2828.34 178.49 o 11 10 0 1289.27 1273.35 153.15 o 12 10 0 1274.76 1317.30 112.09 o 13 10 0 1611.42 1626.33 118.00 o 1 11 0 391.27 343.05 50.39 o 2 11 0 70792.43 69095.33 1073.98 o 3 11 0 207.58 172.14 43.42 o 4 11 0 68307.14 66374.73 1401.13 o 5 11 0 1858.78 1930.38 95.43 o 6 11 0 7134.92 6871.71 286.43 o 7 11 0 54.50 -13.10 49.64 o 8 11 0 47175.75 45766.61 653.17 o 9 11 0 879.32 876.14 79.96 o 10 11 0 12065.31 11867.43 270.43 o 11 11 0 1871.21 1981.40 119.12 o 12 11 0 6317.96 6534.32 190.20 o 13 11 0 88.73 211.89 99.18 o 0 12 0 46.43 83.58 69.50 o 1 12 0 489.53 612.97 63.94 o 2 12 0 89.28 87.36 46.73 o 3 12 0 1798.43 2182.48 85.31 o 4 12 0 20.05 59.98 45.83 o 5 12 0 601.11 600.18 64.78 o 6 12 0 61.31 29.01 51.56 o 7 12 0 748.32 769.29 72.71 o 8 12 0 236.14 198.82 62.21 o 9 12 0 1319.63 1489.45 114.48 o 10 12 0 120.69 231.92 86.15 o 11 12 0 23.94 2.24 86.55 o 12 12 0 61.48 112.78 96.66 o 1 13 0 14174.40 14350.31 744.65 o 2 13 0 45172.14 44932.53 1985.94 o 3 13 0 700.90 640.83 63.23 o 4 13 0 22745.82 22852.55 460.49 o 5 13 0 5907.60 5910.06 253.24 o 6 13 0 1197.13 1307.83 84.63 o 7 13 0 8834.41 8654.48 202.08 o 8 13 0 26972.17 26218.26 570.23 o 9 13 0 251.18 237.34 86.15 o 10 13 0 4607.14 4691.85 189.89 o 0 14 0 239.85 303.54 87.43 o 1 14 0 31.89 128.58 57.63 o 2 14 0 4.91 136.13 56.17 o 3 14 0 58.92 142.71 58.44 o 4 14 0 92.14 109.81 60.48 o 5 14 0 16.63 68.16 60.28 o 6 14 0 84.05 131.79 66.01 o 7 14 0 2.13 80.81 62.51 o 8 14 0 8.61 -9.40 85.34 o 9 14 0 18.15 188.33 95.06 o 1 15 0 30827.39 31466.79 1542.95 o 2 15 0 1672.15 1891.00 95.87 o 3 15 0 742.66 753.26 117.49 o 4 15 0 987.13 791.75 81.47 o 5 15 0 26559.03 25644.57 616.32 o 6 15 0 31.85 70.79 68.80 o 7 15 0 11345.99 11513.56 363.21 o 8 15 0 1609.68 1677.70 152.19 o 0 16 0 2260.28 2780.80 153.44 o 1 16 0 79.61 127.22 64.74 o 2 16 0 503.10 598.39 76.90 o 3 16 0 30.17 -18.05 66.92 o 4 16 0 628.38 688.11 85.36 o 5 16 0 14.31 -26.21 69.62 o -17 0 1 161.04 247.48 204.08 o -15 0 1 44.05 26.45 80.39 o -13 0 1 710.78 659.69 87.16 o -11 0 1 208.32 233.92 99.54 o -9 0 1 150.15 97.85 45.93 o -7 0 1 824.16 767.58 58.08 o -5 0 1 144.03 130.76 28.47 o -3 0 1 120.93 121.52 30.17 o 1 0 1 9.24 0.92 30.47 o 3 0 1 2.60 17.52 15.20 o 5 0 1 161.75 143.29 32.47 o 7 0 1 0.72 -51.40 34.27 o 9 0 1 191.18 142.60 50.01 o 11 0 1 35.72 -42.61 52.59 o 13 0 1 2.27 -53.19 68.14 o 15 0 1 130.21 -17.57 111.87 o -17 1 1 10605.52 10551.81 361.59 o -16 1 1 2423.57 2356.41 124.15 o -15 1 1 1771.00 1753.11 86.47 o -14 1 1 5785.62 6076.07 178.89 o -13 1 1 67846.11 67785.93 626.56 o -12 1 1 613.75 602.33 55.90 o -11 1 1 39216.63 39989.24 393.47 o -10 1 1 11863.76 11981.39 161.51 o -9 1 1 25736.93 26314.73 271.19 o -8 1 1 6296.81 6586.13 103.61 o -7 1 1 257297.06 248673.86 1983.07 o -6 1 1 177.24 214.57 40.09 o -5 1 1 59070.54 58529.53 502.93 o -4 1 1 49028.54 48988.43 413.47 o -3 1 1 95002.24 95074.14 763.99 o -2 1 1 3395.11 3780.09 50.41 o -1 1 1 318001.13 264493.97 4899.75 o 1 1 1 29082.12 30429.70 500.50 o 2 1 1 23235.56 23346.67 245.80 o 3 1 1 9339.45 9552.08 96.76 o 4 1 1 8708.43 8985.57 99.44 o 5 1 1 274519.22 261431.47 2066.49 o 6 1 1 21239.67 21554.99 237.83 o 7 1 1 4275.47 4391.32 79.38 o 8 1 1 15785.99 16189.67 183.47 o 9 1 1 70455.55 72067.60 628.76 o 10 1 1 600.28 697.67 48.89 o 11 1 1 19480.29 19523.21 230.15 o 12 1 1 5125.96 5423.13 116.01 o 13 1 1 135.85 259.59 54.06 o 14 1 1 2422.73 2448.47 113.26 o 15 1 1 23453.31 23099.60 405.86 o 16 1 1 83.34 88.20 83.45 o -17 2 1 17.36 14.04 100.68 o -16 2 1 3.05 -34.52 98.25 o -15 2 1 788.51 831.28 79.08 o -14 2 1 1305.49 1321.09 80.56 o -13 2 1 868.86 775.87 108.61 o -12 2 1 2165.35 2254.92 79.32 o -11 2 1 175.23 178.86 43.41 o -10 2 1 0.39 -15.16 34.67 o -9 2 1 4009.33 4044.63 87.41 o -8 2 1 6483.16 6589.78 105.06 o -7 2 1 795.28 713.71 42.59 o -6 2 1 5926.58 5908.14 95.19 o -5 2 1 2515.42 2590.07 52.49 o -4 2 1 635.38 675.15 26.10 o -3 2 1 6757.73 7241.30 89.63 o -2 2 1 7766.44 8292.76 83.58 o -1 2 1 63.23 101.21 10.95 o 0 2 1 4626.24 4960.15 64.55 o 1 2 1 8804.64 9229.00 93.72 o 2 2 1 198.37 220.96 12.68 o 3 2 1 3341.66 3478.70 49.16 o 4 2 1 3448.67 3578.36 55.45 o 5 2 1 987.97 1085.16 35.42 o 6 2 1 1321.31 1268.20 66.63 o 7 2 1 4176.02 4243.93 78.54 o 8 2 1 55.62 52.61 30.12 o 9 2 1 807.90 900.36 49.90 o 10 2 1 1763.50 1799.15 64.18 o 11 2 1 1417.80 1310.03 68.48 o 12 2 1 47.96 34.71 43.39 o 13 2 1 1022.99 1126.30 77.64 o 14 2 1 87.37 89.21 61.05 o 15 2 1 2.60 13.12 76.55 o 16 2 1 224.88 326.22 92.97 o -17 3 1 811.52 841.68 121.74 o -16 3 1 17264.13 16421.92 478.08 o -15 3 1 83.67 -6.87 61.17 o -14 3 1 20890.40 21392.45 268.35 o -13 3 1 7370.37 7267.40 139.57 o -12 3 1 5361.65 5378.50 117.95 o -11 3 1 8544.34 8492.52 140.12 o -10 3 1 85590.40 83075.88 726.39 o -9 3 1 3136.36 3345.94 81.00 o -8 3 1 21997.16 21348.73 247.78 o -7 3 1 8477.41 7607.59 127.20 o -6 3 1 37929.55 37187.61 337.42 o -5 3 1 71801.98 74393.49 619.89 o -4 3 1 218528.81 211838.81 1678.97 o -3 3 1 4342.12 4568.53 69.32 o -2 3 1 4043.25 4220.99 71.38 o -1 3 1 25661.38 25468.88 343.46 o 0 3 1 83553.48 85216.59 1161.19 o 1 3 1 50386.50 51792.10 461.20 o 2 3 1 203477.44 193888.03 1534.35 o 3 3 1 532.43 666.54 22.99 o 4 3 1 3662.02 3714.90 58.98 o 5 3 1 21901.21 22622.54 216.75 o 6 3 1 102481.95 100944.31 832.40 o 7 3 1 2333.68 2349.74 62.26 o 8 3 1 68129.36 67525.61 589.48 o 9 3 1 1898.44 1925.97 65.08 o 10 3 1 128.90 181.85 40.54 o 11 3 1 2052.65 2003.81 73.77 o 12 3 1 43886.95 43426.66 558.68 o 13 3 1 604.44 520.07 67.61 o 14 3 1 17450.20 17254.69 264.77 o 15 3 1 1346.00 1374.24 92.68 o 16 3 1 1737.79 1734.04 123.62 o -16 4 1 489.93 468.02 89.17 o -15 4 1 5550.95 5583.61 232.32 o -14 4 1 441.59 436.97 63.50 o -13 4 1 1168.78 1201.91 69.98 o -12 4 1 23.51 -3.36 43.03 o -11 4 1 6578.36 6467.07 123.07 o -10 4 1 538.40 582.47 48.07 o -9 4 1 22871.22 23211.79 297.96 o -8 4 1 1.40 -20.97 28.05 o -7 4 1 329.26 379.03 34.26 o -6 4 1 816.50 837.00 37.49 o -5 4 1 38444.18 38933.81 346.82 o -4 4 1 1233.82 1209.90 37.51 o -3 4 1 37784.68 38964.11 309.87 o -2 4 1 8.62 33.49 21.31 o -1 4 1 1940.93 2056.72 42.89 o 0 4 1 4418.95 4390.13 70.36 o 1 4 1 68215.23 68482.48 553.30 o 2 4 1 1584.66 1694.54 64.76 o 3 4 1 27437.67 28092.91 249.05 o 4 4 1 2.39 -6.83 17.36 o 5 4 1 11889.95 12192.08 135.99 o 6 4 1 488.16 565.67 44.32 o 7 4 1 31352.82 31117.58 327.42 o 8 4 1 2400.75 2346.34 67.04 o 9 4 1 4817.77 4925.51 98.33 o 10 4 1 680.64 744.68 52.69 o 11 4 1 4936.62 4863.02 109.14 o 12 4 1 122.89 82.32 76.70 o 13 4 1 8351.15 8534.11 241.78 o 14 4 1 149.12 94.64 63.30 o 15 4 1 606.24 733.73 98.59 o 16 4 1 48.03 -113.07 86.77 o -16 5 1 8237.30 7635.54 350.13 o -15 5 1 69.40 112.38 76.14 o -14 5 1 16178.36 15574.48 245.79 o -13 5 1 2653.86 2605.00 92.51 o -12 5 1 2515.43 2281.69 94.30 o -11 5 1 1906.18 2058.70 76.09 o -10 5 1 36649.93 36582.71 406.02 o -9 5 1 333.15 330.03 42.73 o -8 5 1 22050.56 21545.69 321.16 o -7 5 1 1858.11 1759.05 55.40 o -6 5 1 7991.88 7674.76 155.55 o -5 5 1 4123.01 4174.31 71.75 o -4 5 1 123783.51 119901.09 973.73 o -3 5 1 3280.51 3289.12 58.46 o -2 5 1 43712.66 43574.50 408.83 o -1 5 1 28156.14 27967.63 341.81 o 0 5 1 90976.27 90304.86 796.47 o 1 5 1 457.28 501.93 24.30 o 2 5 1 152165.70 149687.48 1098.33 o 3 5 1 26714.12 26748.81 297.27 o 4 5 1 1468.61 1467.69 41.21 o 5 5 1 12860.76 12944.28 144.30 o 6 5 1 65465.57 65864.00 565.74 o 7 5 1 48.73 67.62 29.06 o 8 5 1 54162.79 55726.47 501.56 o 9 5 1 11568.81 11557.34 183.22 o 10 5 1 76.51 96.59 41.21 o 11 5 1 9207.39 9557.39 159.48 o 12 5 1 30499.55 30735.96 470.36 o 13 5 1 176.22 72.78 59.91 o 14 5 1 11187.95 10777.98 381.04 o 15 5 1 3678.31 3681.94 146.29 o 16 5 1 1366.11 1484.53 134.89 o -16 6 1 1654.05 1688.41 135.60 o -15 6 1 3306.27 2978.72 158.26 o -14 6 1 970.68 868.21 107.41 o -13 6 1 1818.77 1804.48 92.96 o -12 6 1 6557.80 6819.28 168.70 o -11 6 1 5893.45 5840.60 121.19 o -10 6 1 2975.96 2913.06 86.92 o -9 6 1 13863.04 13544.14 200.72 o -8 6 1 7138.96 7091.73 118.80 o -7 6 1 29.47 74.18 30.57 o -6 6 1 19106.00 18852.11 201.20 o -5 6 1 24702.24 24726.57 242.50 o -4 6 1 55.90 90.71 19.90 o -3 6 1 11795.90 11482.69 132.41 o -2 6 1 20333.42 19688.93 211.43 o -1 6 1 5804.55 5784.05 85.75 o 0 6 1 24805.56 24991.00 324.58 o 1 6 1 9418.73 8490.03 102.27 o 2 6 1 1859.87 1848.27 46.59 o 3 6 1 17535.17 18013.84 191.68 o 4 6 1 51093.78 50599.55 474.03 o 5 6 1 2174.16 2248.02 55.84 o 6 6 1 10412.72 10134.70 129.53 o 7 6 1 26174.03 26513.84 267.89 o 8 6 1 9410.47 9497.93 135.65 o 9 6 1 2939.45 3055.00 92.23 o 10 6 1 20245.67 20195.79 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