#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/20/2012030.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_2012030_Fobs loop_ _publ_author_name 'Davison, Jo C.' 'Foreman, Mark R. St J.' 'Howie, R. Alan' 'Plater, M. John' 'Skakle, Janet M. S.' _publ_section_title ; A new polymorph, form C, of [1,2-bis(diphenylphosphino)ethane]dichloronickel(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 690 _journal_page_last 693 _journal_volume 57 _journal_year 2001 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'I 2y' _symmetry_space_group_name_H-M 'I 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.531 _cell_angle_gamma 90.000 _cell_length_a 12.5688 _cell_length_b 8.0208 _cell_length_c 13.0871 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7087 _[local]_cod_data_source_file gg1036C293sup3.hkl _[local]_cod_data_source_block C(293) #BEGIN Tags that were not found in dictionaries: _shelx_title ' C26H24Cl2NiP2 (Z=2, I2, Soton room temp. data)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.70 _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' 'x+1/2, y+1/2, z+1/2' '-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 0 -10 0 462.41 440.04 150.45 o 2 -10 0 107.45 43.81 97.24 o 4 -10 0 24.74 228.26 106.89 o 6 -10 0 3.18 -114.18 114.18 o 8 -10 0 62.15 131.52 158.24 o 1 -9 0 27.44 61.52 64.37 o 3 -9 0 176.79 221.28 74.83 o 5 -9 0 138.21 114.37 214.35 o 7 -9 0 12.04 19.74 80.52 o 9 -9 0 15.70 257.01 127.62 o 0 -8 0 132.74 80.18 70.63 o 2 -8 0 281.29 374.87 54.05 o 4 -8 0 1066.57 1011.54 94.57 o 6 -8 0 209.83 167.58 43.15 o 8 -8 0 60.86 92.95 43.24 o 1 -7 0 150.03 162.05 48.06 o 3 -7 0 594.61 630.31 60.89 o 5 -7 0 610.18 588.62 32.59 o 7 -7 0 45.21 29.22 22.78 o 9 -7 0 2.01 -15.69 41.39 o 11 -7 0 21.39 290.82 121.07 o 13 -7 0 24.39 -37.17 95.76 o 0 -6 0 2652.34 2931.57 201.61 o 2 -6 0 365.71 283.47 50.80 o 4 -6 0 82.98 94.86 13.63 o 6 -6 0 126.20 104.32 19.06 o 8 -6 0 612.75 626.82 44.02 o 10 -6 0 131.99 236.84 42.93 o 12 -6 0 0.73 116.65 97.18 o 1 -5 0 5087.46 5107.20 194.71 o 3 -5 0 63.58 67.67 10.30 o 5 -5 0 280.16 246.63 18.31 o 7 -5 0 1070.61 1104.82 64.84 o 9 -5 0 620.41 521.41 37.66 o 11 -5 0 36.53 85.33 51.60 o 13 -5 0 4.21 -106.20 108.15 o 0 -4 0 246.37 195.24 32.57 o 2 -4 0 177.92 178.87 9.20 o 4 -4 0 313.46 296.13 15.20 o 6 -4 0 740.14 728.93 56.16 o 8 -4 0 940.73 934.20 48.50 o 10 -4 0 242.35 339.20 46.74 o 12 -4 0 33.21 -52.04 71.16 o 14 -4 0 17.50 -115.23 115.23 o 1 -3 0 51.98 46.46 4.42 o 3 -3 0 4510.75 4722.03 118.06 o 5 -3 0 8106.80 8125.96 194.60 o 7 -3 0 68.42 77.44 14.15 o 9 -3 0 62.03 70.17 27.56 o 11 -3 0 170.20 128.11 61.42 o 13 -3 0 149.95 141.96 90.10 o 15 -3 0 5.84 38.23 120.54 o 0 -2 0 15630.29 15451.90 892.11 o 2 -2 0 9090.25 8790.94 232.92 o 4 -2 0 9020.39 8950.92 269.59 o 6 -2 0 2128.35 2241.40 76.80 o 8 -2 0 210.98 164.39 28.41 o 10 -2 0 103.41 99.77 32.04 o 12 -2 0 310.90 274.18 80.54 o 14 -2 0 55.90 91.87 95.58 o 1 -1 0 3246.77 3406.38 98.19 o 3 -1 0 1895.59 1873.01 65.11 o 5 -1 0 8.82 16.11 11.01 o 7 -1 0 1765.89 1598.54 113.64 o 9 -1 0 838.17 788.60 67.17 o 11 -1 0 45.78 67.86 34.28 o 13 -1 0 23.78 -23.01 76.64 o 15 -1 0 13.77 -7.61 103.02 o 2 0 0 3148.29 2900.08 139.33 o 4 0 0 1003.84 1063.16 93.81 o 6 0 0 6.81 7.15 13.36 o 8 0 0 2358.40 2367.49 122.05 o 10 0 0 203.30 222.37 41.07 o 12 0 0 43.72 -38.41 57.53 o 14 0 0 0.16 1.95 59.30 o 1 1 0 3547.90 3625.81 128.92 o 3 1 0 1789.36 1764.22 66.84 o 5 1 0 0.74 5.16 10.54 o 7 1 0 1695.10 1806.79 107.67 o 9 1 0 870.79 906.46 121.69 o 11 1 0 50.66 115.63 40.37 o 13 1 0 16.85 28.67 55.58 o 15 1 0 15.34 82.13 108.86 o 2 2 0 9401.98 9025.21 383.68 o 4 2 0 8985.07 8381.66 426.13 o 6 2 0 2066.47 1950.28 156.47 o 8 2 0 200.91 222.67 46.02 o 10 2 0 78.89 92.85 36.55 o 12 2 0 315.46 291.53 80.54 o 14 2 0 51.67 -15.22 93.64 o 1 3 0 40.28 62.45 20.98 o 3 3 0 4751.77 4894.63 251.78 o 5 3 0 8094.70 7871.14 424.99 o 7 3 0 37.29 22.92 19.55 o 9 3 0 47.82 54.53 31.10 o 11 3 0 167.24 209.00 49.92 o 13 3 0 152.84 168.33 84.08 o 15 3 0 6.66 156.30 127.80 o 2 4 0 131.61 119.09 16.37 o 4 4 0 352.47 306.52 27.97 o 6 4 0 819.98 730.24 48.76 o 8 4 0 889.34 880.94 70.09 o 10 4 0 249.49 241.21 64.16 o 12 4 0 31.62 -36.29 72.57 o 14 4 0 20.92 106.56 116.12 o 3 5 0 31.22 33.05 10.05 o 5 5 0 251.02 190.91 31.68 o 7 5 0 1113.85 1135.77 102.75 o 9 5 0 631.93 582.23 54.50 o 11 5 0 31.33 49.37 77.44 o 13 5 0 4.41 -115.76 119.66 o 4 6 0 51.80 61.88 14.60 o 6 6 0 106.19 105.34 24.22 o 8 6 0 648.98 692.51 62.51 o 10 6 0 139.89 65.55 101.96 o 12 6 0 0.46 52.92 111.69 o 5 7 0 626.97 606.57 40.40 o 7 7 0 40.89 72.37 40.45 o 9 7 0 6.48 -28.50 73.99 o 11 7 0 26.03 162.67 96.47 o -5 -10 1 6.53 83.76 107.52 o -3 -10 1 32.61 15.84 101.05 o -1 -10 1 282.84 503.17 111.05 o 1 -10 1 347.61 425.35 251.26 o 3 -10 1 20.06 173.68 210.99 o 5 -10 1 5.05 251.60 132.49 o 7 -10 1 18.08 209.22 168.86 o -8 -9 1 6.34 5.66 115.23 o -6 -9 1 68.47 127.30 75.68 o -4 -9 1 199.99 311.41 79.96 o -2 -9 1 63.06 34.96 62.69 o 0 -9 1 17.97 -61.84 86.20 o 2 -9 1 110.06 140.52 66.74 o 4 -9 1 186.59 59.31 76.61 o 6 -9 1 82.57 119.37 76.60 o 8 -9 1 4.27 24.96 130.81 o -11 -8 1 58.35 41.24 82.48 o -9 -8 1 31.72 -32.03 52.16 o -7 -8 1 17.91 38.93 34.37 o -5 -8 1 594.48 583.54 69.45 o -3 -8 1 892.47 778.37 83.73 o -1 -8 1 5.21 9.17 39.44 o 1 -8 1 59.30 125.00 53.07 o 3 -8 1 737.64 911.50 107.18 o 5 -8 1 775.80 659.56 68.16 o 7 -8 1 12.12 -10.94 39.16 o 9 -8 1 26.43 23.19 94.34 o -12 -7 1 42.28 -3.89 96.11 o -10 -7 1 13.68 1.77 70.09 o -8 -7 1 15.01 31.42 28.92 o -6 -7 1 189.25 195.69 23.26 o -4 -7 1 604.09 637.66 60.83 o -2 -7 1 359.43 442.02 66.47 o 0 -7 1 73.44 82.60 37.75 o 2 -7 1 189.72 130.88 41.92 o 4 -7 1 752.37 744.40 33.43 o 6 -7 1 470.84 411.62 31.63 o 8 -7 1 22.91 80.59 29.51 o 10 -7 1 2.24 -70.53 71.78 o 12 -7 1 15.66 67.97 104.96 o -13 -6 1 3.81 48.85 107.27 o -11 -6 1 6.50 -29.61 38.44 o -9 -6 1 465.52 422.18 40.78 o -7 -6 1 543.31 503.02 33.29 o -5 -6 1 9.62 -10.92 13.42 o -3 -6 1 5.35 9.08 27.70 o -1 -6 1 1637.23 1648.02 97.56 o 1 -6 1 2227.84 2171.54 154.79 o 3 -6 1 3.25 -3.29 10.66 o 5 -6 1 161.89 175.33 25.30 o 7 -6 1 452.97 440.44 31.68 o 9 -6 1 226.50 246.62 37.74 o 11 -6 1 23.79 50.27 102.49 o 13 -6 1 0.37 125.85 141.25 o -14 -5 1 0.14 118.24 118.24 o -12 -5 1 12.47 104.79 95.05 o -10 -5 1 127.09 134.27 29.92 o -8 -5 1 1442.55 1559.49 126.52 o -6 -5 1 410.43 409.23 24.82 o -4 -5 1 88.47 72.81 13.72 o -2 -5 1 899.96 803.63 49.12 o 0 -5 1 7100.97 7778.24 289.94 o 2 -5 1 1552.72 1507.17 42.59 o 4 -5 1 305.80 266.18 17.59 o 6 -5 1 289.30 245.78 20.29 o 8 -5 1 963.25 922.49 55.49 o 10 -5 1 289.82 287.75 39.86 o 12 -5 1 5.91 -13.45 98.24 o 14 -5 1 1.24 -119.48 119.48 o -15 -4 1 3.14 -105.85 126.91 o -13 -4 1 21.79 57.88 96.47 o -11 -4 1 114.18 99.92 44.72 o -9 -4 1 135.11 144.77 33.16 o -7 -4 1 452.52 434.63 34.57 o -5 -4 1 1210.39 1130.36 46.22 o -3 -4 1 732.44 670.88 26.15 o -1 -4 1 2422.08 2335.59 128.33 o 1 -4 1 976.79 971.62 27.40 o 3 -4 1 1204.67 1205.19 39.12 o 5 -4 1 307.80 327.09 28.03 o 7 -4 1 220.08 206.02 19.70 o 9 -4 1 188.48 171.52 23.79 o 11 -4 1 98.56 183.93 50.13 o 13 -4 1 20.27 -40.36 97.88 o -14 -3 1 63.02 78.59 120.72 o -12 -3 1 178.18 184.44 67.26 o -10 -3 1 119.62 148.93 27.14 o -8 -3 1 325.06 375.14 27.13 o -6 -3 1 1057.54 1023.82 34.77 o -4 -3 1 14498.76 14728.95 340.07 o -2 -3 1 6435.37 6531.89 202.87 o 0 -3 1 2406.48 2431.88 120.72 o 2 -3 1 178.99 165.25 10.57 o 4 -3 1 3062.17 3109.33 105.18 o 6 -3 1 2324.56 2356.20 73.00 o 8 -3 1 309.19 284.68 25.24 o 10 -3 1 120.60 79.13 40.53 o 12 -3 1 188.61 176.65 74.87 o 14 -3 1 61.48 17.17 112.93 o -15 -2 1 10.49 22.83 118.42 o -13 -2 1 140.26 264.27 80.36 o -11 -2 1 315.16 228.11 46.20 o -9 -2 1 95.93 62.62 15.51 o -7 -2 1 202.78 201.61 17.73 o -5 -2 1 3108.61 3058.31 142.07 o -3 -2 1 9498.29 9488.61 285.91 o -1 -2 1 455.97 455.80 15.42 o 1 -2 1 7478.67 7268.09 185.93 o 3 -2 1 4554.25 4627.15 152.93 o 5 -2 1 5690.04 5954.86 359.50 o 7 -2 1 112.38 112.44 16.93 o 9 -2 1 68.87 126.50 71.86 o 11 -2 1 21.17 -4.10 37.52 o 13 -2 1 178.27 260.73 88.15 o -14 -1 1 11.00 34.34 87.79 o -12 -1 1 86.48 139.96 47.92 o -10 -1 1 248.04 275.27 72.04 o -8 -1 1 1095.96 1155.42 59.44 o -6 -1 1 1954.39 2076.17 88.19 o -4 -1 1 1136.02 1130.34 58.77 o -2 -1 1 12389.51 11757.06 428.60 o 0 -1 1 16091.45 14939.16 426.91 o 2 -1 1 10671.36 10536.67 390.37 o 4 -1 1 2298.84 2288.81 130.36 o 6 -1 1 1024.22 1044.54 44.50 o 8 -1 1 1228.30 1342.87 72.27 o 10 -1 1 187.78 214.35 39.14 o 12 -1 1 6.49 24.96 67.26 o 14 -1 1 34.17 -80.36 89.92 o -15 0 1 30.85 100.89 95.23 o -13 0 1 2.31 23.01 51.51 o -11 0 1 0.57 -20.88 26.81 o -9 0 1 3477.39 3785.31 202.57 o -7 0 1 1508.38 1551.57 83.30 o -5 0 1 451.33 498.93 37.79 o -3 0 1 307.29 351.73 20.26 o 3 0 1 376.46 380.03 27.08 o 5 0 1 1715.75 1668.69 73.54 o 7 0 1 1516.66 1553.57 86.53 o 9 0 1 1618.26 1720.85 125.85 o 11 0 1 139.11 176.46 42.22 o 13 0 1 87.27 169.04 88.33 o -14 1 1 9.60 -36.29 95.41 o -12 1 1 96.42 67.96 45.87 o -10 1 1 230.63 213.14 39.72 o -8 1 1 1113.26 1044.39 84.96 o -6 1 1 1753.57 1811.47 63.67 o -4 1 1 1303.57 1298.57 43.80 o -2 1 1 11470.79 11115.39 304.45 o 0 1 1 16803.89 15845.54 481.78 o 2 1 1 11333.26 10956.01 360.76 o 4 1 1 2379.49 2407.60 93.34 o 6 1 1 1013.94 1012.39 63.46 o 8 1 1 1232.30 1336.26 143.73 o 10 1 1 208.60 277.21 38.77 o 12 1 1 5.86 59.65 75.05 o 14 1 1 27.23 157.36 109.39 o -15 2 1 9.91 203.56 114.17 o -13 2 1 138.37 156.47 85.85 o -11 2 1 334.22 280.91 59.30 o -9 2 1 122.27 154.68 32.15 o -7 2 1 215.63 190.91 26.73 o -5 2 1 3048.57 3113.72 135.55 o -3 2 1 9233.04 9064.33 226.50 o -1 2 1 337.67 390.94 29.61 o 1 2 1 6948.09 6736.20 191.89 o 3 2 1 4844.68 4839.40 169.16 o 5 2 1 5633.34 5690.62 357.17 o 7 2 1 117.57 100.41 23.19 o 9 2 1 94.45 113.81 48.32 o 11 2 1 21.20 39.77 52.57 o 13 2 1 172.73 219.13 98.06 o 15 2 1 8.49 5.66 99.48 o -12 3 1 182.94 139.13 55.23 o -10 3 1 124.74 95.91 36.40 o -8 3 1 284.24 287.24 28.26 o -6 3 1 1013.59 950.31 52.29 o -4 3 1 14260.00 14247.14 508.56 o -2 3 1 6621.00 6959.53 242.56 o 0 3 1 2509.77 2443.71 65.63 o 2 3 1 182.36 172.41 12.21 o 4 3 1 3205.04 3024.04 166.90 o 6 3 1 2450.90 2230.98 151.57 o 8 3 1 298.45 217.13 66.64 o 10 3 1 95.10 117.57 34.94 o 12 3 1 192.45 263.21 88.50 o 14 3 1 62.56 141.78 128.33 o -15 4 1 4.75 119.48 123.20 o -13 4 1 25.42 79.83 96.82 o -11 4 1 100.84 72.99 45.74 o -9 4 1 136.68 141.73 31.64 o -7 4 1 466.77 439.54 54.52 o -5 4 1 1210.30 1119.92 62.88 o -3 4 1 784.34 779.91 32.60 o -1 4 1 2220.52 2129.53 76.10 o 1 4 1 1022.57 991.96 49.03 o 3 4 1 1109.88 1087.71 53.44 o 5 4 1 370.17 281.07 45.58 o 7 4 1 237.68 220.47 35.22 o 9 4 1 176.74 206.41 49.92 o 11 4 1 95.97 153.19 51.96 o 13 4 1 21.22 57.35 109.04 o -14 5 1 0.05 -37.88 104.08 o -12 5 1 9.48 -62.48 77.71 o -10 5 1 123.72 136.11 54.69 o -8 5 1 1445.29 1445.56 97.03 o -6 5 1 463.22 404.44 75.40 o -4 5 1 76.82 50.03 22.21 o -2 5 1 923.96 881.81 66.02 o 2 5 1 1556.48 1481.83 72.39 o 4 5 1 253.87 188.41 19.22 o 6 5 1 249.24 163.76 26.25 o 8 5 1 962.16 965.79 76.27 o 10 5 1 299.75 358.85 79.30 o 12 5 1 3.00 -36.29 87.62 o 14 5 1 2.17 -9.56 163.55 o -13 6 1 1.75 103.90 100.19 o -11 6 1 5.81 111.18 63.31 o -9 6 1 463.45 476.02 51.86 o -7 6 1 544.43 609.21 50.45 o -5 6 1 11.53 4.11 16.02 o -3 6 1 0.10 -5.66 11.33 o 3 6 1 0.89 -13.36 13.36 o 5 6 1 119.54 121.41 20.81 o 7 6 1 444.99 430.08 107.80 o 9 6 1 235.55 243.65 87.44 o 11 6 1 25.63 96.82 108.15 o 13 6 1 0.65 -1.95 121.25 o -10 7 1 18.45 -9.56 66.38 o -8 7 1 24.38 -4.33 43.81 o -6 7 1 173.39 135.13 25.21 o -4 7 1 630.82 602.53 57.00 o 4 7 1 745.03 752.55 39.30 o 6 7 1 464.17 442.95 41.88 o 8 7 1 21.36 13.28 39.33 o 10 7 1 5.67 49.21 100.19 o -5 8 1 604.87 656.69 51.86 o -6 -10 2 23.63 53.28 137.00 o -4 -10 2 17.91 -82.00 85.73 o -2 -10 2 82.38 99.67 107.64 o 0 -10 2 363.95 518.08 208.60 o 2 -10 2 154.71 346.13 116.23 o 4 -10 2 12.01 9.74 181.43 o 6 -10 2 0.26 -5.84 220.02 o -9 -9 2 24.55 0.00 126.91 o -7 -9 2 22.41 74.17 102.84 o -5 -9 2 135.79 24.01 74.47 o -3 -9 2 226.56 262.88 70.69 o -1 -9 2 16.02 65.94 123.64 o 1 -9 2 13.68 79.78 64.50 o 3 -9 2 137.12 211.73 85.76 o 5 -9 2 155.24 213.49 82.20 o 7 -9 2 14.11 -17.35 133.46 o -10 -8 2 18.85 -32.22 88.86 o -8 -8 2 52.87 22.63 44.70 o -6 -8 2 145.30 210.04 62.53 o -4 -8 2 1101.02 1092.52 98.43 o -2 -8 2 361.95 427.83 124.44 o 0 -8 2 106.04 61.06 65.49 o 2 -8 2 30.65 -8.03 90.45 o 4 -8 2 682.36 684.98 103.19 o 6 -8 2 276.36 298.90 66.15 o 8 -8 2 8.40 -98.77 106.56 o 10 -8 2 2.99 -9.56 117.71 o -13 -7 2 25.27 -76.82 143.73 o -11 -7 2 51.38 49.90 57.82 o -9 -7 2 9.19 2.09 31.04 o -7 -7 2 134.80 146.86 44.46 o -5 -7 2 530.66 480.19 28.25 o -3 -7 2 771.63 644.13 62.72 o -1 -7 2 106.98 54.22 35.00 o 1 -7 2 40.81 2.70 38.42 o 3 -7 2 256.15 254.19 43.17 o 5 -7 2 444.06 411.37 47.83 o 7 -7 2 126.76 128.79 35.20 o 9 -7 2 5.74 62.30 46.55 o 11 -7 2 11.45 73.46 118.06 o -14 -6 2 7.52 -117.53 119.48 o -12 -6 2 2.18 19.91 54.89 o -10 -6 2 52.69 100.27 34.76 o -8 -6 2 1028.80 987.73 69.83 o -6 -6 2 317.77 297.38 37.99 o -4 -6 2 12.80 9.31 19.88 o -2 -6 2 173.17 172.27 35.61 o 0 -6 2 2130.17 1972.99 114.77 o 2 -6 2 750.05 646.67 25.41 o 4 -6 2 15.85 20.84 14.68 o 6 -6 2 115.71 100.11 28.05 o 8 -6 2 521.33 400.32 42.17 o 10 -6 2 70.54 96.41 41.45 o 12 -6 2 2.16 75.23 102.13 o -15 -5 2 14.26 40.71 122.31 o -13 -5 2 2.10 -58.41 103.19 o -11 -5 2 11.19 20.74 30.53 o -9 -5 2 704.26 718.89 44.47 o -7 -5 2 624.36 613.55 51.35 o -5 -5 2 30.77 33.33 14.30 o -3 -5 2 621.21 617.50 28.14 o -1 -5 2 5175.80 5688.97 257.54 o 1 -5 2 6253.01 6395.68 248.52 o 3 -5 2 221.33 252.43 27.50 o 5 -5 2 129.53 134.36 16.84 o 7 -5 2 137.32 90.18 23.47 o 9 -5 2 435.19 423.86 46.99 o 11 -5 2 31.74 -38.41 73.10 o 13 -5 2 1.77 -55.76 105.67 o -14 -4 2 16.08 48.32 129.39 o -12 -4 2 41.10 29.30 27.99 o -10 -4 2 215.95 277.86 29.31 o -8 -4 2 265.79 266.03 24.65 o -6 -4 2 392.52 414.72 45.76 o -4 -4 2 1204.25 1218.11 39.78 o -2 -4 2 2679.02 2649.42 99.17 o 0 -4 2 844.18 873.07 25.07 o 2 -4 2 1637.97 1639.25 59.24 o 4 -4 2 1306.70 1373.13 53.22 o 6 -4 2 236.86 185.77 36.15 o 8 -4 2 16.13 19.68 18.78 o 10 -4 2 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