#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:54:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/98/2219823.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_2219823_Fobs loop_ _publ_author_name 'Yang, Ming-Hua' _publ_section_title ; catena-Poly[[[bis[aquanickel(II)]bis(\m-pyridine-2,6-dicarboxylato N-oxide)]-\m-1,2-di-4-pyridylethane] tetrahydrate] ; _journal_coeditor_code CV2458 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1358 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 113.727 _cell_angle_beta 104.282 _cell_angle_gamma 100.255 _cell_length_a 8.2803 _cell_length_b 10.3542 _cell_length_c 11.1326 _exptl_crystal_F_000 398.00 _reflns_d_resolution_high 0.8346 _cod_data_source_file cv2458Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.97 _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' 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 1968.05 2069.15 18.03 o 2 0 0 1930.63 2050.49 14.55 o 3 0 0 3055.07 3079.53 21.42 o 4 0 0 594.04 610.70 11.60 o 5 0 0 1091.68 1112.69 17.14 o 6 0 0 14.27 19.40 5.34 o 7 0 0 167.95 184.60 18.23 o 8 0 0 312.37 329.43 24.64 o 9 0 0 0.03 -1.90 13.12 o -9 1 0 83.53 92.25 17.73 o -8 1 0 458.35 428.69 26.54 o -7 1 0 68.21 77.93 12.92 o -6 1 0 57.92 61.44 7.25 o -5 1 0 517.22 528.63 9.84 o -4 1 0 231.22 259.84 8.35 o -3 1 0 1266.08 1371.19 19.30 o -2 1 0 2417.40 2474.05 49.58 o -1 1 0 5112.79 5500.84 111.73 o 1 1 0 1151.32 1140.35 15.02 o 2 1 0 3090.72 3142.79 31.75 o 3 1 0 585.05 584.70 13.67 o 4 1 0 1161.43 1123.17 35.31 o 5 1 0 205.47 203.03 15.12 o 6 1 0 16.17 15.29 5.85 o 7 1 0 462.33 475.67 26.74 o 8 1 0 62.20 75.82 17.03 o -9 2 0 283.81 303.39 26.24 o -8 2 0 137.30 133.12 16.93 o -7 2 0 2.36 2.80 7.61 o -6 2 0 1185.72 1194.68 21.67 o -5 2 0 148.82 160.12 6.89 o -4 2 0 531.58 518.03 7.39 o -3 2 0 617.40 624.79 11.36 o -2 2 0 791.84 749.30 10.69 o -1 2 0 15043.59 14142.79 64.10 o 0 2 0 71.54 63.80 4.11 o 1 2 0 7.72 12.22 3.21 o 2 2 0 27.30 21.94 4.71 o 3 2 0 1562.26 1574.75 28.85 o 4 2 0 89.98 88.84 10.92 o 5 2 0 284.38 272.84 17.43 o 6 2 0 24.52 22.24 9.92 o 7 2 0 250.02 260.72 21.74 o 8 2 0 0.20 0.00 12.82 o -9 3 0 211.14 205.33 23.04 o -8 3 0 8.49 11.92 10.82 o -7 3 0 52.62 55.09 8.32 o -6 3 0 529.45 546.88 15.98 o -5 3 0 83.52 89.51 7.68 o -4 3 0 52.80 61.30 5.52 o -3 3 0 553.03 595.08 12.00 o -2 3 0 2740.50 2740.78 57.44 o -1 3 0 3352.43 3489.85 32.65 o 0 3 0 1192.90 1242.51 17.13 o 1 3 0 1248.20 1308.59 60.40 o 2 3 0 133.76 135.02 10.22 o 3 3 0 1408.60 1404.57 29.75 o 4 3 0 533.04 508.22 21.03 o 5 3 0 415.46 361.99 20.43 o 6 3 0 16.81 12.02 9.92 o 7 3 0 68.05 55.32 10.15 o 8 3 0 13.51 11.82 14.82 o -9 4 0 69.19 56.39 15.93 o -8 4 0 38.79 30.40 9.04 o -7 4 0 735.07 742.97 20.70 o -6 4 0 142.39 153.94 8.75 o -5 4 0 530.37 536.87 14.91 o -4 4 0 407.71 393.11 11.89 o -3 4 0 0.60 1.85 3.18 o -2 4 0 2131.49 2182.83 31.65 o -1 4 0 9.52 2.90 3.81 o 0 4 0 3920.19 4107.75 35.96 o 1 4 0 2634.52 2663.60 150.29 o 2 4 0 304.78 295.18 14.42 o 3 4 0 340.97 319.82 16.93 o 4 4 0 398.29 398.65 20.93 o 5 4 0 4.65 5.71 9.01 o 6 4 0 163.80 167.17 19.03 o 7 4 0 2.17 1.21 9.06 o -9 5 0 5.70 6.31 10.66 o -8 5 0 148.59 139.70 12.76 o -7 5 0 386.07 420.81 17.24 o -6 5 0 128.63 117.65 10.62 o -5 5 0 730.74 740.28 17.88 o -4 5 0 1307.47 1379.56 22.13 o -3 5 0 558.75 564.11 19.73 o -2 5 0 2483.13 2553.53 37.26 o -1 5 0 7.01 6.21 4.81 o 0 5 0 404.04 394.04 13.72 o 1 5 0 291.03 310.29 13.92 o 2 5 0 821.26 791.28 24.24 o 3 5 0 469.59 478.07 21.43 o 4 5 0 201.27 196.92 17.33 o 5 5 0 55.90 69.51 13.72 o 6 5 0 36.36 27.85 13.32 o -9 6 0 94.62 72.71 13.43 o -8 6 0 185.57 182.66 15.38 o -7 6 0 27.55 33.38 8.93 o -6 6 0 393.73 389.95 22.29 o -5 6 0 97.72 91.91 8.57 o -4 6 0 37.19 44.67 9.42 o -3 6 0 728.77 747.01 24.14 o -2 6 0 228.21 234.58 14.22 o -1 6 0 337.73 375.31 16.33 o 0 6 0 466.22 458.94 23.59 o 1 6 0 101.20 100.46 11.82 o 2 6 0 399.34 389.13 20.13 o 3 6 0 1.61 -1.90 8.21 o 4 6 0 21.60 18.13 10.92 o 5 6 0 185.47 188.10 20.63 o 6 6 0 3.87 2.70 13.72 o -9 7 0 79.61 74.02 13.74 o -8 7 0 9.40 6.31 9.69 o -7 7 0 161.78 156.70 13.56 o -6 7 0 120.30 129.28 9.32 o -5 7 0 0.54 1.20 8.71 o -4 7 0 49.33 44.87 10.52 o -3 7 0 5.89 2.20 7.31 o -2 7 0 86.53 90.65 11.12 o -1 7 0 2.72 4.91 7.51 o 0 7 0 0.30 2.96 5.46 o 1 7 0 428.12 372.50 19.93 o 2 7 0 118.15 102.47 13.42 o 3 7 0 7.20 0.70 10.82 o 4 7 0 198.25 141.03 18.63 o 5 7 0 18.36 12.52 14.02 o -8 8 0 0.01 0.48 10.46 o -7 8 0 258.71 260.22 25.54 o -6 8 0 30.13 35.56 14.52 o -5 8 0 54.32 62.95 9.88 o -4 8 0 312.78 331.54 21.53 o -3 8 0 3.55 1.50 9.11 o -2 8 0 4.91 4.17 6.30 o -1 8 0 20.38 17.93 10.32 o 0 8 0 65.95 61.30 11.62 o 1 8 0 188.64 184.90 17.53 o 2 8 0 25.61 28.55 12.62 o 3 8 0 0.68 -1.70 11.72 o 4 8 0 62.21 46.98 15.83 o -7 9 0 103.53 116.89 20.83 o -6 9 0 1.33 -1.50 13.92 o -5 9 0 68.95 76.12 16.53 o -4 9 0 270.62 303.09 23.94 o -3 9 0 2.02 3.31 11.12 o -2 9 0 90.94 91.25 15.42 o -1 9 0 101.73 100.86 14.42 o 0 9 0 164.39 166.77 19.23 o 1 9 0 127.19 116.79 17.33 o 2 9 0 0.19 2.00 13.32 o 3 9 0 162.99 187.60 23.24 o -6 10 0 3.34 4.41 16.13 o -5 10 0 94.53 108.28 20.23 o -4 10 0 32.91 17.93 15.12 o -3 10 0 3.36 4.51 13.42 o -1 10 0 0.75 -1.10 12.42 o 1 10 0 3.45 7.61 14.82 o -5 11 0 37.61 33.95 19.03 o -4 11 0 16.92 18.13 19.13 o -3 11 0 33.96 23.64 18.63 o -1 11 0 81.53 74.42 18.83 o 3 -11 1 100.40 121.20 20.23 o 4 -11 1 51.89 53.79 18.23 o 5 -11 1 0.14 7.01 17.33 o -1 -10 1 42.42 40.57 15.02 o 0 -10 1 6.05 5.51 12.42 o 1 -10 1 37.02 36.76 13.42 o 2 -10 1 30.13 29.75 14.02 o 3 -10 1 134.74 144.53 17.93 o 4 -10 1 266.87 305.29 24.24 o 5 -10 1 40.13 43.77 15.22 o 6 -10 1 27.18 29.22 10.73 o 7 -10 1 22.55 24.34 18.13 o -3 -9 1 72.99 77.83 16.53 o -2 -9 1 45.93 35.16 13.82 o -1 -9 1 4.68 2.10 9.82 o 0 -9 1 213.28 232.38 19.43 o 1 -9 1 144.72 136.72 16.73 o 2 -9 1 33.27 26.24 10.92 o 3 -9 1 150.61 152.95 17.43 o 4 -9 1 51.56 39.76 12.42 o 5 -9 1 16.47 22.44 12.42 o 6 -9 1 80.69 68.51 15.73 o 7 -9 1 7.07 7.46 10.38 o 8 -9 1 104.04 87.85 14.58 o -4 -8 1 9.32 12.12 14.12 o -3 -8 1 58.17 57.29 14.52 o -2 -8 1 401.56 420.38 22.74 o -1 -8 1 37.16 28.95 9.72 o 0 -8 1 205.60 184.80 16.03 o 1 -8 1 2.83 1.40 7.71 o 2 -8 1 470.37 467.16 21.74 o 3 -8 1 709.81 757.33 27.85 o 4 -8 1 77.09 74.62 12.82 o 5 -8 1 117.11 98.26 14.52 o 6 -8 1 48.03 38.16 11.52 o 7 -8 1 214.65 231.00 15.86 o 8 -8 1 132.64 123.72 14.46 o -5 -7 1 71.00 78.13 16.13 o -4 -7 1 65.79 77.83 15.12 o -3 -7 1 109.37 109.58 14.02 o -2 -7 1 5.78 5.51 8.51 o -1 -7 1 332.84 329.73 18.23 o 0 -7 1 77.33 78.92 7.15 o 1 -7 1 40.08 33.85 8.61 o 2 -7 1 371.27 358.48 17.93 o 3 -7 1 8.30 12.52 7.81 o 4 -7 1 295.51 310.70 19.13 o 5 -7 1 124.95 130.62 10.68 o 6 -7 1 17.47 14.16 7.54 o 7 -7 1 606.22 568.01 25.44 o 8 -7 1 71.70 62.19 11.75 o -6 -6 1 138.91 148.12 14.00 o -5 -6 1 0.13 -0.10 11.42 o -4 -6 1 363.94 383.32 22.74 o -3 -6 1 663.89 643.84 24.94 o -2 -6 1 1060.87 1001.72 27.54 o -1 -6 1 1693.47 1727.63 50.23 o 0 -6 1 6.80 12.42 5.91 o 1 -6 1 1392.15 1478.99 29.05 o 2 -6 1 62.72 59.80 8.61 o 3 -6 1 632.08 635.63 22.34 o 4 -6 1 615.99 600.26 15.96 o 5 -6 1 0.07 1.33 5.34 o 6 -6 1 306.15 313.89 14.41 o 7 -6 1 257.12 249.81 14.62 o 8 -6 1 0.51 0.07 8.95 o 9 -6 1 127.88 114.75 14.53 o -7 -5 1 89.59 99.02 13.12 o -6 -5 1 13.35 14.06 8.14 o -5 -5 1 0.92 -1.50 9.82 o -4 -5 1 604.49 569.12 23.64 o -3 -5 1 0.01 -0.70 6.51 o -2 -5 1 1674.11 1536.89 30.15 o -1 -5 1 795.72 832.57 25.19 o 0 -5 1 153.68 146.84 9.52 o 1 -5 1 2888.45 2978.92 37.06 o 2 -5 1 10.19 10.12 5.31 o 3 -5 1 599.05 645.57 14.15 o 4 -5 1 8.68 10.58 4.65 o 5 -5 1 207.25 196.95 10.73 o 6 -5 1 796.15 803.47 20.11 o 7 -5 1 106.38 111.66 10.45 o 8 -5 1 106.11 95.29 11.65 o 9 -5 1 14.03 5.31 13.82 o -7 -4 1 91.78 97.34 11.61 o -6 -4 1 7.59 8.42 7.01 o -5 -4 1 189.93 206.23 16.73 o -4 -4 1 1142.53 1128.63 29.75 o -3 -4 1 29.33 22.74 7.31 o -2 -4 1 1953.68 2011.23 21.74 o -1 -4 1 1201.99 1203.50 46.83 o 0 -4 1 24.53 21.43 4.21 o 1 -4 1 88.78 81.33 7.41 o 2 -4 1 2.35 2.81 2.58 o 3 -4 1 1030.72 1027.94 16.45 o 4 -4 1 47.41 55.37 5.73 o 5 -4 1 150.38 147.25 9.27 o 6 -4 1 438.68 434.68 15.01 o 7 -4 1 93.21 97.58 9.66 o 8 -4 1 269.54 264.53 22.64 o 9 -4 1 0.69 -0.70 12.72 o -8 -3 1 108.36 119.99 19.13 o -7 -3 1 60.28 69.33 9.86 o -6 -3 1 177.65 177.52 11.86 o -5 -3 1 718.90 714.91 17.98 o -4 -3 1 6.47 1.60 6.11 o -3 -3 1 1603.28 1671.91 29.45 o -2 -3 1 1785.76 1825.72 36.26 o -1 -3 1 19.73 17.09 2.38 o 0 -3 1 1141.17 1246.22 17.43 o 1 -3 1 407.53 404.45 11.62 o 2 -3 1 31.34 26.45 2.13 o 3 -3 1 35.10 29.41 3.89 o 4 -3 1 1.74 2.81 3.43 o 5 -3 1 441.42 444.49 13.16 o 6 -3 1 537.62 548.83 19.33 o 7 -3 1 114.21 104.03 9.81 o 8 -3 1 251.41 257.62 22.24 o 9 -3 1 7.98 8.31 14.92 o -8 -2 1 120.82 122.80 18.23 o -7 -2 1 27.14 23.17 7.68 o -6 -2 1 27.16 35.58 6.86 o -5 -2 1 291.45 303.21 13.17 o -4 -2 1 664.23 561.60 55.14 o -3 -2 1 3919.15 3765.54 142.63 o -2 -2 1 1076.25 998.81 9.56 o -1 -2 1 10414.68 10301.78 288.27 o 0 -2 1 424.45 476.27 9.21 o 1 -2 1 1555.84 1628.65 16.34 o 2 -2 1 2698.62 2826.30 38.46 o 3 -2 1 326.24 316.68 8.52 o 4 -2 1 178.12 175.98 5.06 o 5 -2 1 455.47 458.08 12.80 o 6 -2 1 224.68 220.35 11.30 o 7 -2 1 79.12 72.72 13.02 o 8 -2 1 51.91 48.88 14.02 o 9 -2 1 147.80 136.32 20.03 o -9 -1 1 101.60 105.77 19.23 o -8 -1 1 51.69 41.47 14.62 o -7 -1 1 39.56 42.87 11.72 o -6 -1 1 208.32 218.12 11.04 o -5 -1 1 57.86 73.67 6.91 o -4 -1 1 3152.82 3127.73 153.16 o -3 -1 1 891.04 852.54 48.57 o -2 -1 1 4311.86 4165.85 263.70 o -1 -1 1 661.53 751.61 34.35 o 0 -1 1 210.57 181.94 3.22 o 1 -1 1 1379.23 1485.55 11.26 o 2 -1 1 3.36 4.52 1.94 o 3 -1 1 525.23 514.50 9.91 o 4 -1 1 23.26 21.74 3.89 o 5 -1 1 1.11 0.55 3.68 o 6 -1 1 526.50 557.40 24.44 o 7 -1 1 208.61 227.97 19.53 o 8 -1 1 95.79 100.46 16.43 o 9 -1 1 236.23 240.89 25.74 o -9 0 1 85.35 99.76 18.53 o -8 0 1 5.35 4.71 10.92 o -7 0 1 28.71 23.84 10.02 o -6 0 1 149.10 158.54 9.87 o -5 0 1 1340.64 1331.48 27.47 o -4 0 1 4933.53 5007.16 144.00 o -3 0 1 136.18 122.18 4.18 o -2 0 1 4250.95 4353.91 130.40 o -1 0 1 10.19 27.28 1.38 o 0 0 1 2486.22 2264.78 100.96 o 1 0 1 200.68 147.10 3.91 o 2 0 1 427.44 423.97 7.04 o 3 0 1 65.16 59.95 4.50 o 4 0 1 25.81 21.49 3.92 o 5 0 1 258.79 245.90 16.33 o 6 0 1 12.41 13.42 7.91 o 7 0 1 3.50 0.70 9.72 o 8 0 1 310.45 335.24 25.74 o -9 1 1 2.47 -1.70 12.42 o -8 1 1 24.02 28.25 12.32 o -7 1 1 1.66 3.11 8.51 o -6 1 1 119.35 121.03 9.27 o -5 1 1 238.44 245.31 7.09 o -4 1 1 3.38 6.84 2.32 o -3 1 1 1202.36 1194.80 10.63 o -2 1 1 196.05 177.74 3.86 o -1 1 1 58.54 86.14 4.61 o 1 1 1 165.53 178.69 3.89 o 2 1 1 236.10 230.17 10.62 o 3 1 1 514.57 550.01 14.32 o 4 1 1 9.25 6.61 6.31 o 5 1 1 344.65 327.03 18.83 o 6 1 1 130.86 138.02 16.13 o 7 1 1 32.33 36.26 12.62 o 8 1 1 295.94 301.99 25.84 o -9 2 1 13.69 6.51 12.92 o -8 2 1 122.91 117.79 16.03 o -7 2 1 40.73 39.04 7.67 o -6 2 1 546.75 546.85 16.43 o -5 2 1 245.92 243.13 6.83 o -4 2 1 2.23 0.89 2.15 o -3 2 1 9.01 16.55 3.29 o -2 2 1 8552.64 8358.27 149.14 o -1 2 1 7411.08 7765.87 46.68 o 0 2 1 170.95 208.64 7.01 o 1 2 1 0.43 1.39 1.82 o 2 2 1 15.28 18.63 5.31 o 3 2 1 157.36 149.34 11.82 o 4 2 1 2.00 0.90 6.51 o 5 2 1 52.29 52.28 10.62 o 6 2 1 12.74 12.72 9.72 o 7 2 1 200.55 189.11 20.83 o 8 2 1 128.72 125.00 20.13 o -9 3 1 145.83 146.14 19.73 o -8 3 1 82.20 80.22 10.67 o -7 3 1 41.70 39.19 7.91 o -6 3 1 833.92 837.81 19.20 o -5 3 1 147.61 166.14 9.45 o -4 3 1 1399.95 1384.34 20.15 o -3 3 1 2760.27 2761.80 33.15 o -2 3 1 1758.01 1726.59 26.64 o -1 3 1 3937.07 4191.28 37.46 o 0 3 1 1657.40 1754.84 21.64 o 1 3 1 222.67 206.80 6.24 o 2 3 1 1076.28 1027.56 24.84 o 3 3 1 21.61 20.23 7.21 o 4 3 1 295.35 292.87 18.03 o 5 3 1 3.66 1.00 8.51 o 6 3 1 35.50 34.56 12.32 o 7 3 1 287.68 287.47 24.94 o -9 4 1 177.58 163.16 20.43 o -8 4 1 3.66 4.52 8.14 o -7 4 1 461.67 454.30 24.24 o -6 4 1 291.77 288.50 13.20 o -5 4 1 58.31 67.15 7.17 o -4 4 1 1325.83 1372.97 21.39 o -3 4 1 28.62 23.04 6.71 o -2 4 1 2343.95 2433.14 34.56 o -1 4 1 4257.30 4451.00 42.77 o 0 4 1 81.58 83.74 7.81 o 1 4 1 1079.26 1057.91 28.75 o 2 4 1 330.77 321.52 16.43 o 3 4 1 541.92 522.85 22.14 o 4 4 1 579.19 575.13 25.34 o 5 4 1 95.42 98.86 14.72 o 6 4 1 182.40 159.56 19.03 o 7 4 1 93.85 109.48 19.53 o -9 5 1 109.66 92.75 13.46 o -8 5 1 32.79 28.51 9.40 o -7 5 1 262.41 244.76 14.41 o -6 5 1 39.92 34.13 7.49 o -5 5 1 42.55 39.41 6.59 o -4 5 1 278.15 282.66 16.53 o -3 5 1 893.36 895.95 24.84 o -2 5 1 633.29 652.06 20.63 o -1 5 1 192.07 194.41 12.82 o 0 5 1 384.53 381.51 10.92 o 1 5 1 490.20 505.82 20.63 o 2 5 1 153.67 141.43 13.52 o 3 5 1 1532.49 1453.65 37.56 o 4 5 1 79.04 88.14 13.82 o 5 5 1 39.30 36.46 13.22 o 6 5 1 239.89 262.12 24.94 o -9 6 1 2.77 2.62 10.82 o -8 6 1 186.21 184.44 15.40 o -7 6 1 65.50 56.08 9.70 o -6 6 1 56.63 58.17 8.97 o -5 6 1 197.85 186.80 17.83 o -4 6 1 11.09 10.12 8.71 o -3 6 1 78.58 89.34 10.72 o -2 6 1 258.48 284.76 16.53 o -1 6 1 510.35 546.58 20.13 o 0 6 1 432.77 420.62 31.85 o 1 6 1 257.30 270.84 17.43 o 2 6 1 273.94 261.22 18.33 o 3 6 1 265.77 238.79 20.73 o 4 6 1 0.03 -0.70 10.62 o 5 6 1 28.65 27.74 15.32 o -9 7 1 85.07 77.13 13.86 o -8 7 1 91.97 101.53 13.06 o -7 7 1 5.90 2.26 8.48 o -6 7 1 102.55 111.58 16.63 o -5 7 1 170.51 177.89 18.93 o -4 7 1 49.13 52.38 11.82 o -3 7 1 660.37 675.59 26.14 o -2 7 1 248.20 259.32 17.73 o -1 7 1 183.63 201.53 16.33 o 0 7 1 405.45 368.40 20.53 o 1 7 1 2.01 1.60 8.51 o 2 7 1 1015.18 991.50 34.66 o 3 7 1 38.21 31.25 13.02 o 4 7 1 14.41 11.32 13.12 o -8 8 1 112.19 113.08 21.23 o -7 8 1 10.31 9.72 15.02 o -6 8 1 134.24 132.11 18.63 o -5 8 1 94.67 86.94 15.73 o -4 8 1 44.05 42.37 12.82 o -3 8 1 301.07 308.40 21.43 o 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