#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:00:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180813 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/44/2014499.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_2014499_Fobs loop_ _publ_author_name 'Gordon, Laura E.' 'Harrison, William T. A.' _publ_section_title ; \b-[H~2~N(CH~2~)~2~NH~2~]~0.5~[ZnHPO~3~], a second modification of ethylenediamine zinc hydrogen phosphite ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m637 _journal_page_last m639 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.689 _cell_angle_gamma 90.000 _cell_length_a 8.3609 _cell_length_b 7.9369 _cell_length_c 15.8259 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file gg1223Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lg01 in space group P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.90 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 4.28 59.82 6.90 o 2 0 0 54854.11 57984.40 376.00 o 3 0 0 18.72 22.01 15.53 o 4 0 0 13609.85 13659.17 162.09 o 5 0 0 93.26 122.87 14.00 o 6 0 0 21.82 26.81 14.64 o 7 0 0 164.14 170.98 19.39 o 8 0 0 7287.07 7602.51 113.37 o 9 0 0 0.46 12.27 24.16 o 10 0 0 1375.45 1470.37 76.76 o 1 1 0 652.41 1051.05 213.72 o 2 1 0 38850.54 37907.63 239.23 o 3 1 0 757.43 693.92 13.75 o 4 1 0 6888.94 6917.16 100.85 o 5 1 0 18.99 -0.45 10.61 o 6 1 0 5902.16 5918.30 57.61 o 7 1 0 23.99 30.84 10.93 o 8 1 0 1687.37 1741.10 39.62 o 9 1 0 7.61 -0.77 16.54 o 10 1 0 866.73 1005.26 47.07 o 0 2 0 13118.69 14470.62 135.08 o 1 2 0 3918.48 6156.41 448.66 o 2 2 0 9724.58 9063.28 126.55 o 3 2 0 34.64 49.26 17.12 o 4 2 0 10084.16 10037.99 197.28 o 5 2 0 2224.42 2092.74 34.64 o 6 2 0 4024.25 4176.71 53.06 o 7 2 0 0.60 -4.13 12.30 o 8 2 0 45.16 52.41 14.36 o 9 2 0 583.46 644.10 28.59 o 10 2 0 9.20 19.41 19.47 o 1 3 0 6266.34 5916.21 60.83 o 2 3 0 2098.05 2294.84 56.58 o 3 3 0 7420.99 6685.40 83.91 o 4 3 0 1171.19 1202.68 22.05 o 5 3 0 1093.74 1180.89 99.69 o 6 3 0 464.91 441.19 20.85 o 7 3 0 2987.00 2938.31 49.21 o 8 3 0 170.58 168.25 17.76 o 9 3 0 9.23 12.32 14.82 o 10 3 0 167.64 202.49 40.27 o 0 4 0 4244.81 5013.08 42.66 o 1 4 0 7798.40 7445.58 86.97 o 2 4 0 944.89 1568.90 69.87 o 3 4 0 3039.23 2859.47 28.06 o 4 4 0 10170.07 10098.10 99.94 o 5 4 0 2651.28 2435.19 35.08 o 6 4 0 1152.03 1179.10 27.61 o 7 4 0 178.91 158.04 20.07 o 8 4 0 259.07 289.55 26.51 o 9 4 0 400.45 379.32 30.51 o 1 5 0 29.75 48.82 6.16 o 2 5 0 2484.12 2372.53 54.65 o 3 5 0 601.43 580.36 14.91 o 4 5 0 77.32 186.30 43.94 o 5 5 0 220.01 242.87 18.22 o 6 5 0 823.03 987.22 41.95 o 7 5 0 0.28 -2.29 17.25 o 8 5 0 98.07 128.07 24.64 o 9 5 0 144.95 132.56 24.68 o 0 6 0 160.38 152.41 12.53 o 1 6 0 1282.29 1212.86 15.79 o 2 6 0 16.83 21.92 6.66 o 3 6 0 424.55 448.71 17.15 o 4 6 0 44.56 56.26 11.08 o 5 6 0 1395.44 1373.30 29.40 o 6 6 0 20.39 9.15 14.59 o 7 6 0 2.97 -2.70 17.33 o 8 6 0 4.68 10.51 19.77 o 1 7 0 3319.76 3105.86 34.23 o 2 7 0 0.27 4.74 8.24 o 3 7 0 6451.67 6254.41 118.05 o 4 7 0 29.01 36.64 10.90 o 5 7 0 16.61 30.92 12.15 o 6 7 0 18.93 31.54 15.20 o 7 7 0 1059.95 1106.49 45.56 o 0 8 0 897.35 904.45 53.72 o 1 8 0 5702.33 5914.56 85.59 o 2 8 0 532.32 455.50 18.84 o 3 8 0 878.33 876.82 25.23 o 4 8 0 63.85 55.19 12.39 o 5 8 0 1926.18 1897.76 47.75 o 6 8 0 4.17 18.57 16.37 o 1 9 0 511.30 459.53 32.19 o 2 9 0 805.42 772.95 46.43 o 3 9 0 738.80 645.67 35.82 o 4 9 0 81.81 109.89 22.00 o 5 9 0 164.21 193.74 20.07 o 0 10 0 186.54 187.16 34.90 o 1 10 0 3.80 8.79 16.26 o 2 10 0 123.57 238.50 27.36 o -10 1 1 8.96 15.48 17.75 o -9 1 1 124.20 119.25 16.69 o -8 1 1 341.63 365.44 18.03 o -7 1 1 18.64 14.16 10.68 o -6 1 1 307.88 269.24 17.35 o -5 1 1 1120.91 996.23 26.83 o -4 1 1 1039.88 989.73 22.62 o -3 1 1 8022.48 7321.21 61.64 o -2 1 1 1435.46 1315.09 17.31 o -1 1 1 6159.59 6318.69 93.48 o 0 1 1 1043.21 1143.24 12.00 o 1 1 1 8459.34 8059.26 268.29 o 2 1 1 1731.22 1553.78 17.27 o 3 1 1 4329.42 4323.83 33.40 o 4 1 1 26.53 17.41 7.65 o 5 1 1 3814.83 3695.65 52.18 o 6 1 1 181.67 184.88 12.58 o 7 1 1 1119.38 1078.21 25.93 o 8 1 1 74.68 59.38 14.29 o 9 1 1 328.53 325.78 28.71 o 10 1 1 219.80 196.71 26.84 o -10 2 1 69.72 76.89 21.96 o -9 2 1 1844.11 1994.69 46.33 o -8 2 1 59.50 51.09 11.63 o -7 2 1 246.57 238.73 18.23 o -6 2 1 427.05 449.95 20.51 o -5 2 1 11446.97 11549.20 187.60 o -4 2 1 955.84 906.82 21.10 o -3 2 1 541.27 673.46 14.08 o -2 2 1 53.34 45.16 5.64 o -1 2 1 29460.60 28298.49 137.72 o 0 2 1 1119.39 1235.60 11.31 o 1 2 1 3246.90 4087.04 174.43 o 2 2 1 3110.44 3399.10 200.73 o 3 2 1 3920.86 3260.82 31.30 o 4 2 1 1984.71 1785.45 25.21 o 5 2 1 2835.89 2620.71 33.59 o 6 2 1 454.60 454.35 20.59 o 7 2 1 635.02 597.77 23.83 o 8 2 1 49.45 36.23 14.24 o 9 2 1 1302.93 1378.31 61.22 o 10 2 1 123.59 118.39 24.61 o -10 3 1 52.02 64.50 21.02 o -9 3 1 1276.39 1440.72 44.13 o -8 3 1 400.80 365.73 21.91 o -7 3 1 5660.13 5916.02 69.34 o -6 3 1 444.84 418.65 20.75 o -5 3 1 163.24 160.05 19.11 o -4 3 1 2840.19 2692.27 30.70 o -3 3 1 8966.43 8715.51 71.68 o -2 3 1 3006.18 3194.90 56.69 o -1 3 1 1385.40 2032.65 79.35 o 0 3 1 643.27 719.96 13.96 o 1 3 1 14875.42 13611.98 61.13 o 2 3 1 548.71 611.41 39.57 o 3 3 1 7401.50 6764.00 135.54 o 4 3 1 8.10 20.60 18.34 o 5 3 1 1406.36 1397.13 69.76 o 6 3 1 169.19 166.08 16.23 o 7 3 1 1072.38 1079.45 31.15 o 8 3 1 44.00 53.62 14.82 o 9 3 1 343.25 368.43 23.31 o -9 4 1 138.06 135.43 23.25 o -8 4 1 254.43 261.88 25.60 o -7 4 1 274.28 239.34 32.99 o -6 4 1 4308.96 4110.16 55.11 o -5 4 1 2012.80 2105.62 32.24 o -4 4 1 9238.10 8671.40 53.64 o -3 4 1 311.96 407.45 15.73 o -2 4 1 666.99 685.37 12.36 o -1 4 1 3217.64 3925.14 23.86 o 0 4 1 8350.62 9203.83 37.93 o 1 4 1 2123.85 2689.55 24.47 o 2 4 1 5043.79 8444.27 88.46 o 3 4 1 1436.03 2137.05 183.07 o 4 4 1 20394.62 18852.11 188.56 o 5 4 1 1089.04 1153.79 26.09 o 6 4 1 1331.94 1328.21 29.60 o 7 4 1 155.14 159.75 17.41 o 8 4 1 270.99 240.26 20.24 o 9 4 1 163.90 172.79 24.81 o -9 5 1 47.74 62.18 21.89 o -8 5 1 2767.41 3067.11 96.05 o -7 5 1 61.93 79.48 24.35 o -6 5 1 2121.63 2247.46 55.65 o -5 5 1 458.76 469.20 22.53 o -4 5 1 5713.21 6094.22 119.41 o -3 5 1 944.04 1183.82 46.34 o -2 5 1 12529.55 12912.59 75.89 o -1 5 1 237.47 222.24 8.87 o 0 5 1 3934.69 4112.03 51.81 o 1 5 1 63.78 51.52 7.59 o 2 5 1 20151.63 18549.62 136.47 o 3 5 1 10.33 21.34 8.57 o 4 5 1 1.64 51.65 17.30 o 5 5 1 6.44 18.49 23.70 o 6 5 1 4377.11 4252.56 62.23 o 7 5 1 158.13 160.00 22.23 o 8 5 1 15.12 1.42 17.72 o 9 5 1 57.44 41.47 20.59 o -8 6 1 267.16 285.94 49.67 o -7 6 1 7.32 -8.44 18.17 o -6 6 1 1916.41 1883.93 56.21 o -5 6 1 81.58 95.68 12.25 o -4 6 1 975.82 1129.49 61.49 o -3 6 1 10.96 28.98 10.06 o -2 6 1 9605.42 10304.85 125.42 o -1 6 1 2.81 183.51 9.20 o 0 6 1 15833.34 16813.59 86.58 o 1 6 1 10.66 356.73 10.43 o 2 6 1 1167.98 1131.01 19.75 o 3 6 1 1.88 232.75 86.66 o 4 6 1 98.25 174.35 26.85 o 5 6 1 23.19 6.94 12.22 o 6 6 1 782.37 845.68 61.14 o 7 6 1 24.02 43.80 16.00 o 8 6 1 2861.44 3074.49 88.17 o -7 7 1 100.04 82.53 21.56 o -6 7 1 15.05 30.73 15.20 o -5 7 1 9.45 38.35 25.31 o -4 7 1 275.24 282.30 16.20 o -2 7 1 842.55 878.51 22.36 o -1 7 1 0.78 467.59 15.12 o 0 7 1 72.72 84.61 8.19 o 1 7 1 237.46 220.76 11.57 o 2 7 1 313.11 285.48 15.05 o 3 7 1 136.43 202.70 14.78 o 4 7 1 6.26 32.76 10.88 o 5 7 1 0.23 11.49 14.12 o 6 7 1 309.13 309.92 22.25 o 7 7 1 8.58 14.42 15.92 o -6 8 1 84.82 76.19 16.96 o -5 8 1 620.42 566.91 28.85 o -4 8 1 11.54 76.37 15.28 o -3 8 1 22.89 75.82 11.92 o -2 8 1 1523.37 1660.98 38.87 o -1 8 1 1125.92 1587.28 54.75 o 0 8 1 2907.02 3074.09 51.33 o 1 8 1 431.01 1053.96 31.29 o 2 8 1 558.81 490.90 23.38 o 3 8 1 221.46 500.88 36.43 o 4 8 1 137.09 99.27 13.33 o 5 8 1 30.12 100.47 31.83 o 6 8 1 715.87 727.86 32.17 o -5 9 1 1.26 42.29 21.22 o -4 9 1 739.24 818.90 43.54 o -3 9 1 502.07 505.49 84.39 o -2 9 1 1460.04 1545.61 52.25 o -1 9 1 6.10 82.00 18.60 o 0 9 1 109.29 96.48 20.29 o 1 9 1 727.22 707.38 44.31 o 2 9 1 1147.26 1100.19 49.89 o 3 9 1 129.75 120.80 16.63 o 4 9 1 41.79 54.31 19.77 o -2 10 1 50.17 73.81 22.22 o -1 10 1 0.12 6.02 17.33 o 0 10 1 155.79 180.24 24.80 o 1 10 1 75.96 49.43 19.16 o 2 10 1 428.05 561.11 36.42 o -10 0 2 1348.03 1342.18 70.62 o -9 0 2 6.10 0.38 16.81 o -8 0 2 2256.00 2249.44 52.35 o -7 0 2 77.73 72.40 28.00 o -6 0 2 34608.00 36340.26 218.04 o -5 0 2 99.86 95.11 21.48 o -4 0 2 8208.64 7936.98 98.99 o -3 0 2 11.08 54.84 13.81 o -2 0 2 19066.33 19777.53 149.89 o -1 0 2 0.12 10.81 4.20 o 0 0 2 23124.29 23031.48 181.16 o 1 0 2 143.44 182.01 8.94 o 2 0 2 6607.65 6410.53 99.95 o 3 0 2 0.23 8.04 6.27 o 4 0 2 11397.46 11374.90 333.04 o 5 0 2 605.37 590.56 24.75 o 6 0 2 8710.66 8432.98 136.67 o 7 0 2 30.99 26.08 14.04 o 8 0 2 12162.45 12250.62 195.79 o 9 0 2 271.93 265.79 37.59 o 10 0 2 88.00 82.45 33.75 o -10 1 2 14.85 27.44 16.06 o -9 1 2 16.48 18.09 11.83 o -8 1 2 4738.82 4896.73 55.05 o -7 1 2 0.63 -5.72 12.77 o -6 1 2 650.66 622.34 22.15 o -5 1 2 197.65 160.77 13.63 o -4 1 2 30012.08 30262.35 268.29 o -3 1 2 448.34 348.92 12.07 o -2 1 2 19596.30 20735.53 439.23 o -1 1 2 930.61 1466.51 274.38 o 0 1 2 28369.90 30531.18 198.07 o 1 1 2 58.56 318.48 50.57 o 2 1 2 11457.89 10577.73 75.64 o 3 1 2 527.14 570.25 13.04 o 4 1 2 6738.93 6458.87 74.67 o 5 1 2 350.06 303.93 12.98 o 6 1 2 3972.16 4005.07 41.38 o 7 1 2 525.06 499.13 22.11 o 8 1 2 380.92 376.47 29.16 o 9 1 2 2.34 13.07 18.16 o 10 1 2 962.27 902.27 45.64 o -10 2 2 895.16 989.32 36.03 o -9 2 2 122.67 109.83 16.81 o -8 2 2 845.31 873.11 29.75 o -7 2 2 726.37 703.07 25.74 o -6 2 2 5.27 -1.63 12.48 o -5 2 2 4549.11 4564.24 49.24 o -4 2 2 11.83 -1.72 9.12 o -3 2 2 18.38 13.93 8.62 o -2 2 2 7688.68 7413.73 140.08 o -1 2 2 10455.45 10064.29 69.01 o 0 2 2 4667.50 5238.98 143.47 o 1 2 2 671.13 2825.98 579.01 o 2 2 2 1895.69 2892.06 340.54 o 3 2 2 1688.19 1628.41 125.79 o 4 2 2 2755.66 2449.20 51.04 o 5 2 2 17.26 36.58 36.19 o 6 2 2 605.63 577.35 17.39 o 7 2 2 490.93 510.54 22.78 o 8 2 2 271.01 283.01 26.30 o 9 2 2 72.39 89.57 21.96 o -10 3 2 8.12 7.44 20.17 o -9 3 2 1481.58 1638.15 54.06 o -8 3 2 354.90 357.19 21.73 o -7 3 2 3170.72 3133.87 58.38 o -6 3 2 158.78 133.02 15.06 o -5 3 2 583.23 560.69 20.02 o -4 3 2 4185.68 4393.36 92.27 o -3 3 2 7373.15 7504.12 141.71 o -2 3 2 1999.78 2085.40 28.05 o -1 3 2 274.26 1791.29 45.27 o 0 3 2 6002.78 6971.76 69.76 o 1 3 2 12257.72 10941.78 182.09 o 2 3 2 132.48 237.51 19.03 o 3 3 2 1447.47 1224.14 21.39 o 4 3 2 2773.95 2794.20 65.29 o 5 3 2 974.79 997.37 35.29 o 6 3 2 164.55 200.31 14.89 o 7 3 2 22.02 17.91 14.94 o 8 3 2 123.75 125.43 17.52 o 9 3 2 1298.27 1366.54 75.22 o -9 4 2 461.49 497.10 33.90 o -8 4 2 70.02 55.46 20.52 o -7 4 2 1066.29 1032.78 40.44 o -6 4 2 1359.74 1440.38 43.68 o -5 4 2 2087.25 1987.34 49.06 o -4 4 2 8.54 25.72 8.36 o -3 4 2 1177.19 924.36 26.48 o -2 4 2 5869.95 5885.44 44.10 o -1 4 2 5294.12 4812.90 51.58 o 0 4 2 2409.75 2659.41 37.80 o 1 4 2 11.14 396.26 12.89 o 2 4 2 3660.65 4614.79 122.90 o 3 4 2 5211.09 4699.69 51.99 o 4 4 2 3846.70 3532.43 51.52 o 5 4 2 243.04 257.97 15.49 o 6 4 2 51.76 57.66 12.58 o 7 4 2 1209.93 1136.01 33.86 o 8 4 2 53.08 51.43 15.63 o 9 4 2 19.27 16.11 27.99 o -9 5 2 208.62 207.81 26.83 o -8 5 2 483.78 552.94 34.54 o -7 5 2 76.49 83.77 20.59 o -6 5 2 21.32 0.70 16.75 o -5 5 2 997.24 984.07 28.78 o -4 5 2 1825.50 1944.98 84.33 o -3 5 2 3301.50 3100.56 82.64 o -2 5 2 628.99 788.80 62.40 o -1 5 2 10.30 14.16 5.87 o 0 5 2 1564.25 1567.47 19.60 o 1 5 2 19.99 57.55 6.84 o 2 5 2 1178.26 1162.03 28.58 o 3 5 2 2741.82 2535.46 59.93 o 4 5 2 168.30 147.95 10.87 o 5 5 2 1585.15 1464.05 37.03 o 6 5 2 220.23 218.15 16.42 o 7 5 2 159.53 125.90 17.47 o 8 5 2 97.04 92.06 20.60 o -8 6 2 2.98 7.51 20.74 o -7 6 2 212.31 184.64 24.84 o -6 6 2 31.58 58.56 59.06 o -5 6 2 1479.72 1466.24 32.47 o -4 6 2 23.74 25.04 10.74 o -3 6 2 92.49 78.61 11.24 o -2 6 2 111.79 90.26 10.57 o -1 6 2 2503.42 2429.83 25.76 o 0 6 2 256.05 258.42 9.21 o 1 6 2 0.78 6.07 7.63 o 2 6 2 27.78 29.44 9.21 o 3 6 2 1910.05 1798.63 26.33 o 4 6 2 1.32 9.13 9.54 o 5 6 2 242.87 232.78 18.28 o 6 6 2 38.47 35.18 15.48 o 7 6 2 133.41 127.60 18.65 o 8 6 2 77.75 71.58 22.07 o -7 7 2 394.77 391.28 32.00 o -6 7 2 38.57 47.99 20.56 o -5 7 2 2841.08 2722.93 43.09 o -4 7 2 87.65 99.28 12.53 o -3 7 2 11889.75 11214.64 136.61 o -2 7 2 0.19 9.89 9.77 o -1 7 2 313.33 339.73 13.26 o 0 7 2 33.96 25.09 8.61 o 1 7 2 2880.41 2575.86 30.66 o 2 7 2 4.49 22.10 10.39 o 3 7 2 424.69 407.93 17.83 o 4 7 2 23.72 27.20 13.10 o 5 7 2 4909.30 4955.05 124.60 o 6 7 2 8.84 13.21 15.34 o 7 7 2 704.16 799.95 34.26 o -6 8 2 206.66 203.90 31.26 o -5 8 2 2330.79 2377.15 42.90 o -4 8 2 222.52 188.50 15.37 o -3 8 2 566.48 541.92 26.91 o -2 8 2 0.37 64.94 11.96 o -1 8 2 5234.09 4796.19 53.51 o 0 8 2 52.92 42.40 13.02 o 1 8 2 105.62 135.42 16.61 o 2 8 2 0.08 13.01 12.95 o 3 8 2 2575.15 2490.73 49.30 o 4 8 2 26.34 27.30 14.41 o 5 8 2 57.31 72.64 16.52 o 6 8 2 0.31 -2.70 14.99 o -5 9 2 4.77 14.65 15.71 o -4 9 2 790.42 872.72 78.83 o -3 9 2 416.70 449.52 42.00 o -2 9 2 512.73 594.25 34.71 o -1 9 2 601.05 731.86 57.93 o 0 9 2 77.63 110.05 20.47 o 1 9 2 3008.65 3033.26 55.06 o 2 9 2 325.27 275.56 20.97 o 3 9 2 408.56 433.92 45.84 o 4 9 2 45.05 28.77 18.45 o -2 10 2 1094.27 1054.73 51.61 o -1 10 2 59.83 78.96 19.87 o 0 10 2 594.30 570.52 36.72 o 1 10 2 8.85 3.38 17.53 o 2 10 2 420.44 594.40 37.11 o -10 1 3 18.52 24.90 15.27 o -9 1 3 881.83 944.18 27.65 o -8 1 3 12.60 -8.07 10.88 o -7 1 3 85.37 69.98 15.10 o -6 1 3 710.39 736.73 24.08 o -5 1 3 10760.75 10780.96 76.61 o -4 1 3 2876.70 2851.72 34.55 o -3 1 3 11350.11 11078.40 140.21 o -2 1 3 334.18 352.45 27.59 o -1 1 3 2079.40 2092.68 52.24 o 0 1 3 1911.86 1896.49 38.80 o 1 1 3 2267.54 2270.93 28.37 o 2 1 3 28.82 185.67 88.69 o 3 1 3 2745.73 2232.94 21.94 o 4 1 3 1475.39 1311.21 17.04 o 5 1 3 5680.75 5439.60 39.25 o 6 1 3 73.30 74.80 12.97 o 7 1 3 983.61 947.64 27.41 o 8 1 3 142.28 133.35 21.96 o 9 1 3 69.93 91.40 21.29 o -10 2 3 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