#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217893.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_2217893_Fobs loop_ _publ_author_name 'Leyva Bailen, Patricia' 'Powell, Anthony V.' 'Vaqueiro, Paz' _publ_section_title ; Bis(tetraphenylphosphonium) tetrasulfidotungstate(VI) ; _journal_coeditor_code CS2070 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m574 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_date 08-02-27 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 91.242(2) _cell_angle_gamma 90 _cell_length_a 11.1069 _cell_length_b 19.4557 _cell_length_c 20.2373 _[local]_cod_data_source_file cs2070Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 5936.47 0.00 122.09 x 4 0 0 30.21 22.80 4.46 o 6 0 0 191.49 185.64 10.49 o 8 0 0 855.07 892.72 28.59 o 10 0 0 806.29 840.77 30.27 o 12 0 0 133.49 135.91 16.10 o 14 0 0 114.61 92.44 17.47 o 1 1 0 -4.46 0.00 0.47 < 3 1 0 689.74 725.70 17.84 o 5 1 0 616.05 635.39 18.71 o 7 1 0 1608.43 1672.26 41.24 o 9 1 0 437.55 447.66 20.23 o 11 1 0 211.81 213.46 17.71 o 13 1 0 50.44 67.14 13.08 o 15 1 0 82.50 79.60 17.00 o 0 2 0 0.15 0.00 0.64 < 2 2 0 2956.90 3099.07 59.96 o 4 2 0 248.02 263.75 10.49 o 6 2 0 423.91 477.66 16.63 o 8 2 0 727.04 781.12 25.26 o 10 2 0 218.77 238.44 16.94 o 12 2 0 56.66 62.96 12.73 o 14 2 0 70.10 69.62 15.38 o 1 3 0 2344.05 0.00 48.29 x 3 3 0 228.22 236.00 9.96 o 5 3 0 970.84 912.64 26.86 o 7 3 0 583.07 579.21 21.08 o 9 3 0 541.17 567.18 22.90 o 11 3 0 76.54 89.03 12.99 o 13 3 0 41.16 36.05 12.86 o 15 3 0 35.14 40.37 14.91 < 0 4 0 216.88 151.92 7.01 o 2 4 0 529.35 454.99 14.36 o 4 4 0 371.98 377.74 14.08 o 6 4 0 620.82 644.50 20.68 o 8 4 0 196.09 208.08 14.53 o 10 4 0 13.41 10.12 8.74 < 12 4 0 -9.40 2.17 8.78 < 14 4 0 20.16 24.41 13.01 < 1 5 0 61.96 33.24 4.88 o 3 5 0 37.60 43.22 4.78 o 5 5 0 30.05 35.62 5.99 o 7 5 0 38.06 41.88 8.47 o 9 5 0 35.80 40.68 9.87 o 11 5 0 1.70 1.52 13.99 < 13 5 0 6.93 6.91 11.24 < 15 5 0 -4.34 3.46 16.16 < 0 6 0 208.38 169.05 8.10 o 2 6 0 250.88 206.79 9.48 o 4 6 0 427.73 371.66 14.64 o 6 6 0 28.22 23.24 6.91 o 8 6 0 54.78 60.16 9.92 o 10 6 0 0.32 6.56 8.17 < 12 6 0 -2.36 5.81 8.87 < 14 6 0 4.05 0.57 10.32 < 1 7 0 178.98 192.47 7.84 o 3 7 0 112.11 129.66 7.52 o 5 7 0 6.16 3.59 4.95 < 7 7 0 5.15 5.79 6.89 < 9 7 0 78.81 77.78 11.47 o 11 7 0 128.46 133.14 15.32 o 13 7 0 28.51 31.28 12.83 < 15 7 0 -1.77 2.34 12.18 < 0 8 0 201.99 172.66 8.70 o 2 8 0 574.12 543.88 16.57 o 4 8 0 1779.67 1778.60 41.80 o 6 8 0 946.90 978.07 28.52 o 8 8 0 32.24 28.70 9.28 o 10 8 0 37.23 40.02 10.33 o 12 8 0 21.06 25.23 11.30 < 14 8 0 30.98 27.28 14.07 < 1 9 0 295.32 258.49 11.09 o 3 9 0 507.03 502.58 16.44 o 5 9 0 650.35 634.96 21.18 o 7 9 0 273.41 270.28 16.14 o 9 9 0 198.83 180.03 15.85 o 11 9 0 139.79 141.66 15.63 o 13 9 0 69.81 82.33 15.20 o 0 10 0 718.36 668.52 19.84 o 2 10 0 1665.30 1505.52 38.59 o 4 10 0 1687.38 1656.60 40.66 o 6 10 0 542.11 545.84 20.33 o 8 10 0 191.59 197.29 15.20 o 10 10 0 200.08 194.72 17.35 o 12 10 0 151.05 143.92 17.73 o 14 10 0 51.20 60.30 15.21 o 1 11 0 297.39 301.18 12.19 o 3 11 0 839.65 865.45 23.92 o 5 11 0 1441.80 1488.13 37.42 o 7 11 0 437.32 444.93 19.33 o 9 11 0 182.62 185.64 16.22 o 11 11 0 141.30 143.43 16.39 o 13 11 0 92.38 85.30 16.72 o 0 12 0 1949.50 1750.09 44.76 o 2 12 0 940.55 921.94 25.75 o 4 12 0 287.15 299.21 14.10 o 6 12 0 448.55 449.22 19.10 o 8 12 0 364.48 362.05 19.83 o 10 12 0 271.67 277.10 19.80 o 12 12 0 143.51 159.63 17.80 o 14 12 0 27.85 30.28 14.46 < 1 13 0 1498.57 1421.66 36.84 o 3 13 0 472.15 465.18 17.53 o 5 13 0 346.58 346.92 17.07 o 7 13 0 270.54 273.82 16.17 o 9 13 0 242.03 230.22 18.25 o 11 13 0 122.63 130.22 16.14 o 13 13 0 40.88 48.69 14.24 < 0 14 0 337.46 339.24 14.66 o 2 14 0 197.93 201.02 12.87 o 4 14 0 229.21 230.46 14.05 o 6 14 0 228.41 222.27 15.01 o 8 14 0 235.96 231.55 17.23 o 10 14 0 105.83 109.61 14.80 o 12 14 0 17.86 35.85 12.28 < 1 15 0 883.69 888.29 26.88 o 3 15 0 111.92 112.77 11.17 o 5 15 0 11.62 12.60 7.27 < 7 15 0 45.05 50.69 10.67 o 9 15 0 140.47 128.13 15.81 o 11 15 0 49.38 50.22 13.56 o 13 15 0 -3.85 5.00 11.32 < 0 16 0 7.87 3.38 7.16 < 2 16 0 24.54 17.37 8.00 o 4 16 0 69.18 59.41 9.68 o 6 16 0 83.59 82.59 11.64 o 8 16 0 87.79 82.77 13.47 o 10 16 0 16.13 7.48 11.01 < 12 16 0 -7.55 0.21 11.46 < 1 17 0 3.86 2.23 7.02 < 3 17 0 6.69 5.90 7.79 < 5 17 0 10.49 15.84 8.28 < 7 17 0 5.72 0.24 8.77 < 9 17 0 5.08 0.17 9.66 < 11 17 0 -0.48 3.85 11.47 < 0 18 0 37.25 32.57 9.16 o 2 18 0 72.28 54.33 10.67 o 4 18 0 136.43 117.53 13.64 o 6 18 0 16.27 22.53 9.17 < 8 18 0 1.14 0.70 9.67 < 10 18 0 -10.26 2.27 10.53 < 12 18 0 -1.34 9.34 12.21 < 1 19 0 89.79 80.84 11.56 o 3 19 0 22.73 19.60 9.08 < 5 19 0 20.35 15.76 9.22 < 7 19 0 8.03 6.64 9.83 < 9 19 0 26.63 25.00 12.23 < 11 19 0 30.18 36.14 14.52 < 0 20 0 85.07 92.77 11.79 o 2 20 0 138.65 118.36 14.14 o 4 20 0 174.33 164.96 16.80 o 6 20 0 91.21 93.83 15.18 o 8 20 0 48.90 42.91 13.66 o 10 20 0 7.93 27.68 13.19 < 1 21 0 122.62 113.95 13.69 o 3 21 0 238.72 226.12 18.92 o 5 21 0 215.96 220.44 18.94 o 7 21 0 61.36 85.00 14.83 o 9 21 0 34.31 36.63 14.78 < 0 22 0 143.77 121.25 14.99 o 2 22 0 174.79 168.61 17.38 o 4 22 0 123.81 108.33 15.99 o 6 22 0 57.36 52.23 15.01 o 8 22 0 31.35 34.49 14.23 < 1 23 0 28.42 48.12 12.47 < 3 23 0 208.92 193.19 19.31 o 5 23 0 241.72 251.06 21.41 o 7 23 0 58.41 72.44 15.42 o 0 24 0 15.82 33.47 12.33 < 2 24 0 76.59 96.85 16.40 o 4 24 0 107.38 120.69 16.18 o 6 24 0 61.90 84.54 15.77 o 1 25 0 57.08 51.62 15.52 o 3 25 0 69.23 72.36 15.76 o 5 25 0 59.36 68.57 15.61 o 0 26 0 17.08 9.21 13.64 < 2 26 0 0.27 13.30 12.76 < 4 26 0 42.97 42.31 15.53 < 1 27 0 31.47 25.97 15.09 < 3 27 0 19.23 19.84 14.05 < -15 1 1 0.03 1.15 11.78 < -13 1 1 -2.11 3.72 8.88 < -11 1 1 33.07 34.58 10.88 o -9 1 1 88.82 85.81 11.59 o -7 1 1 205.24 200.19 12.85 o -5 1 1 23.37 20.57 5.17 o -3 1 1 281.48 222.12 10.46 o -1 1 1 -1.23 0.00 0.69 < 3 1 1 1640.85 1546.99 35.91 o 5 1 1 235.27 203.87 11.02 o 7 1 1 49.56 52.78 8.03 o 9 1 1 -4.65 3.06 7.94 < 11 1 1 10.25 9.13 9.31 < 13 1 1 19.89 21.29 11.24 < 15 1 1 -0.87 5.62 12.23 < -14 2 1 36.90 37.59 13.64 < -12 2 1 149.27 163.75 16.76 o -10 2 1 282.70 290.59 18.85 o -8 2 1 -0.74 7.13 7.43 < -6 2 1 6.50 7.35 5.19 < -4 2 1 314.59 314.47 12.04 o -2 2 1 658.68 671.47 16.25 o 2 2 1 1038.90 1005.24 23.27 o 4 2 1 25.79 23.32 4.61 o 6 2 1 167.85 188.02 10.74 o 8 2 1 720.15 780.07 25.52 o 10 2 1 138.23 143.98 14.59 o 12 2 1 20.44 24.50 10.86 < 14 2 1 6.79 1.96 11.82 < -15 3 1 24.90 15.93 14.16 < -13 3 1 74.64 74.58 14.79 o -11 3 1 271.51 295.50 19.30 o -9 3 1 518.99 538.47 22.70 o -7 3 1 181.98 191.52 12.60 o -5 3 1 200.01 233.20 10.83 o -3 3 1 945.09 1005.08 23.83 o -1 3 1 512.02 0.00 12.46 x 1 3 1 4448.38 0.00 89.68 x 3 3 1 305.86 372.80 11.13 o 5 3 1 1017.17 1079.19 26.91 o 7 3 1 543.99 580.24 20.28 o 9 3 1 188.06 196.15 14.77 o 11 3 1 121.47 124.01 14.92 o 13 3 1 54.43 77.74 13.62 o 15 3 1 45.14 35.83 15.36 < -14 4 1 58.84 67.99 15.56 o -12 4 1 215.27 195.82 19.40 o -10 4 1 454.04 462.15 21.97 o -8 4 1 326.95 318.08 17.50 o -6 4 1 746.84 754.69 23.45 o -4 4 1 694.30 701.64 20.28 o -2 4 1 2278.00 2113.34 48.19 o 0 4 1 1983.03 1725.42 41.44 o 2 4 1 2207.39 2058.27 46.55 o 4 4 1 1861.53 1816.80 42.67 o 6 4 1 689.79 709.47 22.01 o 8 4 1 462.67 485.13 20.17 o 10 4 1 116.09 114.78 13.05 o 12 4 1 160.82 162.15 17.11 o 14 4 1 45.16 55.25 14.78 o -15 5 1 38.16 40.13 14.89 < -13 5 1 202.53 215.89 20.24 o -11 5 1 332.56 300.11 22.04 o -9 5 1 311.60 308.02 18.47 o -7 5 1 315.16 304.31 16.32 o -5 5 1 1000.54 1027.14 27.35 o -3 5 1 3615.65 3500.18 75.08 o -1 5 1 1460.04 1292.36 31.93 o 1 5 1 2560.93 2235.30 53.08 o 3 5 1 1585.35 1515.17 35.74 o 5 5 1 1639.36 1607.88 39.42 o 7 5 1 973.25 980.58 30.70 o 9 5 1 452.01 438.78 21.38 o 11 5 1 385.57 379.03 22.81 o 13 5 1 102.47 109.43 16.49 o 15 5 1 27.34 42.37 14.50 < -14 6 1 73.90 53.25 15.97 o -12 6 1 77.24 80.28 14.12 o -10 6 1 363.94 363.58 21.04 o -8 6 1 1044.18 1047.97 32.60 o -6 6 1 1270.72 1341.79 34.29 o -4 6 1 2373.07 2430.73 52.53 o -2 6 1 448.02 499.61 13.57 o 0 6 1 25.66 19.68 4.04 o 2 6 1 1727.17 1752.86 38.94 o 4 6 1 3902.74 3964.00 83.82 o 6 6 1 1628.11 1642.64 42.42 o 8 6 1 104.14 99.15 11.73 o 10 6 1 54.50 57.06 11.27 o 12 6 1 189.05 185.85 18.48 o 14 6 1 129.40 146.87 18.82 o -15 7 1 48.15 53.18 15.85 o -13 7 1 172.85 160.63 19.23 o -11 7 1 210.96 215.75 18.08 o -9 7 1 196.58 194.00 15.80 o -7 7 1 277.37 297.37 15.52 o -5 7 1 2016.08 2070.44 47.00 o -3 7 1 2499.67 2529.86 53.37 o -1 7 1 491.38 479.19 13.73 o 1 7 1 93.87 106.27 6.19 o 3 7 1 3486.54 3402.55 75.23 o 5 7 1 1480.37 1512.68 36.43 o 7 7 1 318.22 329.12 16.46 o 9 7 1 152.68 146.19 13.91 o 11 7 1 232.38 221.23 18.72 o 13 7 1 223.79 200.45 21.47 o 15 7 1 36.05 32.22 15.06 < -14 8 1 36.98 47.33 14.44 < -12 8 1 143.42 135.23 16.91 o -10 8 1 38.28 40.39 10.37 o -8 8 1 155.77 150.99 13.87 o -6 8 1 614.41 627.88 21.93 o -4 8 1 2218.15 2179.86 50.25 o -2 8 1 1201.26 1126.77 28.95 o 0 8 1 249.15 208.26 9.85 o 2 8 1 869.24 777.92 21.84 o 4 8 1 868.68 893.77 24.09 o 6 8 1 890.25 883.52 27.36 o 8 8 1 121.56 109.48 12.46 o 10 8 1 277.03 287.58 18.56 o 12 8 1 184.43 180.84 18.62 o 14 8 1 54.00 58.06 15.57 o -13 9 1 14.29 20.79 11.77 < -11 9 1 140.67 141.42 15.66 o -9 9 1 127.23 130.55 13.92 o -7 9 1 195.23 195.84 14.32 o -5 9 1 705.27 709.21 22.39 o -3 9 1 617.97 620.12 18.84 o -1 9 1 533.82 462.45 15.96 o 1 9 1 145.56 115.58 8.33 o 3 9 1 836.30 841.15 21.89 o 5 9 1 699.47 712.99 22.16 o 7 9 1 81.30 76.99 10.58 o 9 9 1 6.38 6.09 8.23 < 11 9 1 77.54 68.46 13.58 o 13 9 1 149.00 135.79 18.54 o -14 10 1 8.12 12.10 12.69 < -12 10 1 66.87 81.93 14.16 o -10 10 1 76.23 75.03 12.53 o -8 10 1 3.65 1.61 7.12 < -6 10 1 4.29 12.39 6.37 < -4 10 1 535.74 564.14 18.51 o -2 10 1 266.60 305.58 11.69 o 0 10 1 167.24 183.60 8.96 o 2 10 1 8.35 16.98 4.50 < 4 10 1 4.27 7.05 6.28 < 6 10 1 50.96 52.09 8.36 o 8 10 1 150.64 158.76 13.73 o 10 10 1 62.28 76.80 12.10 o 12 10 1 27.92 24.46 11.95 < 14 10 1 -2.68 2.85 12.25 < -13 11 1 -1.33 6.07 11.06 < -11 11 1 33.47 38.89 11.64 < -9 11 1 0.69 6.58 8.87 < -7 11 1 46.50 47.44 9.88 o -5 11 1 -2.92 0.15 5.72 < -3 11 1 225.48 221.47 11.86 o -1 11 1 12.73 12.50 4.65 < 1 11 1 4.57 2.99 4.48 < 3 11 1 67.94 55.59 7.65 o 5 11 1 52.34 51.56 7.96 o 7 11 1 1.22 3.78 6.98 < 9 11 1 0.03 0.33 8.58 < 11 11 1 20.90 22.48 11.11 < 13 11 1 12.61 10.06 12.25 < -14 12 1 -1.28 5.47 12.55 < -12 12 1 4.28 1.00 11.41 < -10 12 1 -2.26 1.62 8.97 < -8 12 1 44.39 35.84 10.31 o -6 12 1 31.11 37.42 8.33 o -4 12 1 8.10 7.16 6.27 < -2 12 1 13.72 5.47 5.64 < 0 12 1 26.85 25.46 5.66 o 2 12 1 83.17 70.81 8.54 o 4 12 1 0.83 0.57 5.46 < 6 12 1 -2.28 9.30 6.86 < 8 12 1 15.23 29.68 9.90 < 10 12 1 3.37 10.71 9.55 < 12 12 1 3.36 0.31 10.76 < 14 12 1 -0.36 0.45 11.69 < -13 13 1 -4.10 1.05 11.44 < -11 13 1 -0.16 2.13 9.93 < -9 13 1 81.95 80.99 12.79 o -7 13 1 280.34 290.52 16.59 o -5 13 1 140.72 132.59 11.84 o -3 13 1 16.25 18.92 6.33 < -1 13 1 27.50 21.65 6.27 o 1 13 1 444.41 407.05 16.96 o 3 13 1 432.29 412.15 17.27 o 5 13 1 161.89 156.99 12.69 o 7 13 1 62.83 67.52 9.99 o 9 13 1 21.15 23.50 9.76 < 11 13 1 11.78 17.54 10.76 < 13 13 1 20.55 20.50 12.94 < -12 14 1 38.85 34.12 13.62 < -10 14 1 68.28 67.96 13.42 o -8 14 1 111.65 100.42 13.49 o -6 14 1 159.93 150.37 13.37 o -4 14 1 272.99 263.89 15.49 o -2 14 1 602.40 556.01 20.65 o 0 14 1 689.29 617.21 22.32 o 2 14 1 252.60 231.71 14.23 o 4 14 1 7.68 8.33 7.98 < 6 14 1 47.91 45.52 9.05 o 8 14 1 288.71 280.96 19.28 o 10 14 1 106.07 94.95 14.92 o 12 14 1 5.36 18.70 13.69 < -13 15 1 28.63 33.56 13.70 < -11 15 1 56.05 62.45 13.89 o -9 15 1 155.64 160.89 16.27 o -7 15 1 259.19 259.77 17.37 o -5 15 1 164.87 161.51 13.25 o -3 15 1 299.17 287.13 15.91 o -1 15 1 464.21 441.86 18.45 o 1 15 1 1172.65 1098.65 32.57 o 3 15 1 311.96 297.89 16.50 o 5 15 1 51.94 46.09 9.15 o 7 15 1 246.88 261.63 17.59 o 9 15 1 197.68 204.46 18.00 o 11 15 1 34.83 49.80 12.88 < 13 15 1 15.75 23.65 12.73 < -12 16 1 16.53 29.06 12.85 < -10 16 1 114.83 118.32 16.15 o -8 16 1 284.65 277.76 19.71 o -6 16 1 350.50 357.20 19.22 o -4 16 1 173.29 182.85 13.36 o -2 16 1 146.39 131.46 12.56 o 0 16 1 696.60 689.23 24.24 o 2 16 1 506.31 500.52 20.70 o 4 16 1 348.92 356.74 17.14 o 6 16 1 299.58 309.43 17.89 o 8 16 1 247.21 245.48 18.77 o 10 16 1 110.07 113.31 15.68 o 12 16 1 41.02 51.17 14.65 < -11 17 1 92.03 106.99 16.38 o -9 17 1 134.87 140.49 16.43 o -7 17 1 165.49 166.42 16.22 o -5 17 1 104.86 108.42 12.37 o -3 17 1 332.75 323.60 17.75 o -1 17 1 1271.53 1210.01 36.33 o 1 17 1 883.32 842.76 28.56 o 3 17 1 87.93 86.65 10.75 o 5 17 1 80.01 71.73 11.21 o 7 17 1 317.44 289.03 20.07 o 9 17 1 301.35 294.29 21.21 o 11 17 1 47.55 56.30 14.08 o -12 18 1 12.63 19.68 17.87 < -10 18 1 80.74 66.55 15.47 o -8 18 1 257.75 258.80 20.05 o -6 18 1 162.89 171.63 15.33 o -4 18 1 196.24 202.69 15.43 o -2 18 1 411.53 395.56 20.42 o 0 18 1 404.34 389.36 19.79 o 2 18 1 389.79 390.51 19.49 o 4 18 1 126.61 117.04 13.14 o 6 18 1 201.91 200.04 16.64 o 8 18 1 201.64 198.95 18.48 o 10 18 1 63.79 74.34 14.88 o 12 18 1 22.21 32.28 15.05 < -11 19 1 16.17 25.39 12.89 < -9 19 1 83.16 92.94 15.41 o -7 19 1 186.79 177.25 17.81 o -5 19 1 158.90 149.00 15.19 o -3 19 1 124.51 119.46 13.10 o -1 19 1 214.48 223.13 15.94 o 1 19 1 258.52 260.78 16.92 o 3 19 1 294.42 286.17 18.25 o 5 19 1 146.26 146.85 15.58 o 7 19 1 73.55 106.99 14.43 o 9 19 1 75.78 70.36 16.02 o 11 19 1 6.19 27.43 12.82 < -10 20 1 5.41 11.53 13.21 < -8 20 1 13.37 36.45 11.12 < -6 20 1 96.49 98.98 14.20 o -4 20 1 121.49 115.71 13.89 o -2 20 1 123.96 109.89 13.59 o 0 20 1 158.26 144.70 14.67 o 2 20 1 69.58 53.84 12.45 o 4 20 1 97.09 100.04 13.96 o 6 20 1 101.62 112.17 15.97 o 8 20 1 85.70 70.16 16.21 o 10 20 1 39.14 48.68 15.22 < -9 21 1 9.88 28.53 13.26 < -7 21 1 107.55 93.17 17.33 o -5 21 1 52.00 68.59 12.60 o -3 21 1 3.78 4.59 8.35 < -1 21 1 -0.76 5.72 7.24 < 1 21 1 35.08 36.68 10.93 o 3 21 1 110.91 106.82 14.82 o 5 21 1 72.10 69.14 13.59 o 7 21 1 20.84 24.17 12.83 < 9 21 1 -8.69 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