#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/37/2223790.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_2223790_Fobs loop_ _publ_author_name 'Zheng, Ze-Bao' 'Ma, Shi-Ying' 'Wu, Ren-Tao' 'Han, Yin-Feng' 'Lu, Jing-Rong' _publ_section_title ; Chlorido(5-formyl-2-hydroxyphenyl-\kC^1^)mercury(II) ; _journal_coeditor_code HB5153 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1448 _journal_volume 65 _journal_year 2009 _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 106.657 _cell_angle_gamma 90.000 _cell_length_a 4.1004 _cell_length_b 14.8420 _cell_length_c 14.1160 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file hb5153Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 081210d in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.16 _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 1225.32 1330.46 88.52 o 3 0 0 10699.40 11428.60 700.04 o 4 0 0 2274.18 2136.29 103.47 o 1 1 0 27614.05 26282.62 1554.95 o 2 1 0 7481.64 7695.62 333.09 o 3 1 0 1293.00 1212.71 104.84 o 4 1 0 2088.22 2256.02 91.95 o 0 2 0 54.01 293.54 33.05 o 1 2 0 2713.28 2893.68 104.08 o 2 2 0 219.03 155.04 17.91 o 3 2 0 30.79 17.31 21.08 o 4 2 0 21.63 -18.70 31.69 o 1 3 0 28379.95 28957.08 980.92 o 2 3 0 7405.31 7573.86 252.09 o 3 3 0 1468.11 1285.44 106.36 o 4 3 0 2742.43 2924.75 157.08 o 0 4 0 74614.89 73994.91 3044.23 o 1 4 0 21503.57 21551.94 632.53 o 2 4 0 15381.70 15703.01 515.74 o 3 4 0 8997.70 9200.42 406.50 o 4 4 0 1774.76 1692.89 141.74 o 1 5 0 22503.29 23802.63 699.78 o 2 5 0 5554.95 5873.85 157.35 o 4 5 0 1068.92 1270.77 78.53 o 0 6 0 8160.11 8624.83 371.40 o 1 6 0 1262.82 1224.47 63.54 o 2 6 0 845.83 924.24 38.53 o 3 6 0 97.50 105.13 29.52 o 4 6 0 145.09 17.03 51.51 o 1 7 0 22725.58 22599.41 670.28 o 2 7 0 6868.35 6769.50 212.31 o 3 7 0 928.80 888.39 85.86 o 4 7 0 2483.97 2505.78 157.31 o 0 8 0 37706.10 37573.73 1562.75 o 1 8 0 4814.16 4564.84 179.99 o 2 8 0 9249.16 9955.80 491.56 o 3 8 0 9023.97 8858.15 325.09 o 4 8 0 1160.51 1038.18 161.10 o 1 9 0 7919.17 8774.07 276.40 o 2 9 0 4608.77 4513.14 151.26 o 3 9 0 645.55 539.29 110.91 o 4 9 0 461.06 420.59 82.87 o 0 10 0 3954.96 3971.30 191.13 o 1 10 0 724.01 769.61 47.76 o 2 10 0 371.52 470.91 44.98 o 3 10 0 209.56 254.06 61.23 o 1 11 0 13627.39 14599.43 516.76 o 2 11 0 6871.31 6582.41 286.35 o 3 11 0 1361.53 1954.58 199.21 o 0 12 0 17086.56 16035.94 690.71 o 1 12 0 1062.46 1126.83 90.47 o 2 12 0 4541.18 5130.78 254.11 o 3 12 0 5929.14 5563.87 383.35 o 1 13 0 3131.44 3629.51 152.57 o 2 13 0 1918.13 1823.81 165.01 o 3 13 0 369.70 398.73 74.70 o 0 14 0 1770.06 1649.11 110.18 o 1 14 0 68.44 49.74 41.18 o 2 14 0 432.16 479.53 72.61 o 1 15 0 8169.03 8470.27 407.03 o 2 15 0 3489.30 2793.51 168.34 o 1 16 0 1008.97 941.39 93.94 o 1 17 0 566.01 550.81 79.59 o -4 1 1 887.01 811.76 106.81 o -3 1 1 6722.15 6935.40 309.01 o -2 1 1 10448.53 11282.71 481.62 o -1 1 1 8484.59 8497.28 359.65 o 0 1 1 46816.09 40310.33 1683.48 o 1 1 1 39820.92 40858.69 1216.62 o 2 1 1 8023.32 7600.98 246.47 o 3 1 1 3136.54 3388.09 118.23 o 4 1 1 1263.88 1330.43 56.54 o -4 2 1 6308.05 6856.58 225.68 o -3 2 1 4502.82 4542.87 128.89 o -2 2 1 10797.58 11393.62 299.69 o -1 2 1 40715.37 41262.40 974.36 o 0 2 1 7180.36 6977.43 536.78 o 1 2 1 60122.24 60252.71 2027.30 o 2 2 1 22306.76 22497.03 674.16 o 4 2 1 2424.14 2990.46 160.10 o -4 3 1 562.11 503.51 80.91 o -3 3 1 4912.35 5163.96 168.38 o -2 3 1 10747.02 10614.68 280.93 o -1 3 1 2478.57 2493.98 76.44 o 0 3 1 36822.86 35668.92 1206.81 o 1 3 1 8973.81 9238.36 412.85 o 2 3 1 4978.88 4441.80 278.16 o 3 3 1 4187.80 4303.55 203.06 o 4 3 1 1072.70 1167.68 166.79 o -4 4 1 215.37 205.99 43.78 o -3 4 1 317.33 385.64 38.12 o -2 4 1 105.91 145.06 14.95 o -1 4 1 104.28 174.99 12.41 o 0 4 1 9.26 87.03 19.60 o 1 4 1 1948.96 1902.68 73.92 o 2 4 1 173.22 185.94 15.85 o 3 4 1 13.66 -17.72 30.44 o 4 4 1 69.11 71.95 49.85 o -3 5 1 7292.92 7224.97 265.14 o -2 5 1 9461.03 10036.42 433.16 o -1 5 1 1871.58 1883.00 55.91 o 0 5 1 70177.78 69034.03 2011.05 o 1 5 1 15745.27 16061.21 474.84 o 2 5 1 6062.56 5215.63 323.49 o 3 5 1 3460.96 3749.73 183.20 o 4 5 1 1176.83 1030.84 86.52 o -4 6 1 3861.58 4003.80 312.59 o -2 6 1 12479.43 12393.07 322.48 o -1 6 1 35571.26 36099.55 1059.52 o 0 6 1 5306.29 5591.14 175.01 o 1 6 1 34196.00 36634.79 1072.49 o 2 6 1 16413.38 15942.75 476.94 o 4 6 1 1959.02 2190.63 108.68 o -4 7 1 263.44 225.20 64.36 o -3 7 1 3516.25 3547.89 144.70 o -2 7 1 4008.56 4279.47 120.34 o -1 7 1 51.20 78.28 18.25 o 0 7 1 14489.54 14953.88 447.45 o 1 7 1 1816.07 1743.38 87.89 o 2 7 1 3727.41 3825.55 174.19 o 3 7 1 3381.12 3608.40 147.75 o 4 7 1 785.64 883.64 96.79 o -4 8 1 413.10 449.33 81.35 o -3 8 1 398.24 402.22 62.86 o -2 8 1 101.82 108.40 22.51 o -1 8 1 31.86 99.10 37.09 o 0 8 1 9.79 29.76 15.37 o 1 8 1 1248.19 1234.94 56.09 o 2 8 1 903.01 842.55 46.44 o 3 8 1 73.90 77.72 31.72 o 4 8 1 113.65 121.91 65.14 o -4 9 1 622.95 263.75 111.52 o -3 9 1 5893.10 5642.10 277.08 o -2 9 1 8603.09 9399.35 340.31 o -1 9 1 2024.94 2082.80 82.52 o 0 9 1 24748.44 24375.76 724.13 o 1 9 1 8538.51 8298.00 280.78 o 2 9 1 4140.67 4254.62 273.59 o 3 9 1 4101.48 3964.44 162.76 o -3 10 1 1839.00 2773.43 245.37 o -2 10 1 8753.76 8107.97 372.68 o -1 10 1 29877.19 30611.54 1052.17 o 0 10 1 1688.10 1728.33 70.90 o 1 10 1 15718.66 18460.13 558.48 o 2 10 1 8774.28 8593.72 272.37 o -3 11 1 1463.84 1522.85 118.55 o -2 11 1 2154.15 2046.93 128.42 o -1 11 1 127.76 154.07 28.84 o 0 11 1 3393.59 3305.67 117.86 o 1 11 1 808.71 808.84 51.50 o 2 11 1 1546.02 1729.11 87.82 o 3 11 1 1582.28 1527.37 114.63 o -3 12 1 265.15 266.46 68.16 o -2 12 1 430.33 376.56 88.43 o -1 12 1 1189.07 1212.41 70.42 o 0 12 1 33.63 34.25 21.88 o 1 12 1 1218.32 1578.17 87.53 o 2 12 1 670.65 703.77 59.13 o 3 12 1 84.08 31.52 88.80 o -3 13 1 2960.80 2470.51 174.69 o -2 13 1 6567.66 6333.83 308.63 o -1 13 1 1553.36 1442.42 102.64 o 0 13 1 8320.70 7907.18 254.50 o 1 13 1 3488.58 3467.62 280.43 o 2 13 1 2388.02 2700.46 156.20 o 3 13 1 3724.82 3485.59 198.15 o -2 14 1 5669.73 5082.27 260.45 o -1 14 1 10708.04 10174.16 461.98 o 0 14 1 1151.78 1242.58 65.72 o 1 14 1 7333.77 8255.84 309.74 o 2 14 1 4530.70 3749.52 201.50 o -2 15 1 1185.07 1139.87 247.61 o -1 15 1 637.68 734.28 82.27 o 0 15 1 1192.95 1233.42 98.15 o 1 15 1 269.45 242.23 54.90 o 2 15 1 214.63 267.00 63.40 o -2 16 1 610.95 522.52 83.00 o -1 16 1 1445.13 1330.97 110.17 o 0 16 1 229.67 269.30 59.01 o 1 16 1 726.15 911.34 95.88 o -1 17 1 196.39 167.92 60.26 o 1 17 1 1094.91 949.88 114.37 o -3 0 2 17053.26 17359.23 1045.92 o -2 0 2 29050.40 29901.09 1772.53 o -1 0 2 2095.44 2339.56 153.20 o 0 0 2 45466.48 43180.50 2542.49 o 1 0 2 70950.69 71099.29 2475.68 o 3 0 2 6393.41 6912.83 259.61 o 4 0 2 2440.01 2581.26 122.80 o -4 1 2 3790.22 4350.09 151.16 o -3 1 2 3560.06 3581.57 131.20 o -2 1 2 3396.40 3378.00 118.53 o -1 1 2 21007.29 21812.21 619.57 o 0 1 2 8874.91 9228.84 277.50 o 1 1 2 21350.01 22370.57 596.56 o 2 1 2 12740.96 12676.31 388.77 o 3 1 2 2014.70 2038.37 80.41 o 4 1 2 662.93 750.55 49.82 o -4 2 2 35.92 37.60 28.34 o -3 2 2 28.99 21.93 15.38 o -2 2 2 775.05 794.35 33.99 o -1 2 2 799.78 731.35 25.26 o 0 2 2 2158.57 2114.71 89.36 o 1 2 2 387.70 449.31 29.66 o 2 2 2 1062.15 1014.00 61.85 o 3 2 2 122.03 166.74 38.70 o 4 2 2 52.01 35.73 40.09 o -4 3 2 4222.55 4678.08 143.28 o -3 3 2 4981.12 4884.37 125.71 o -2 3 2 2599.70 2435.91 64.18 o -1 3 2 22863.36 24199.56 688.37 o 0 3 2 274.19 328.76 20.44 o 1 3 2 15068.42 15007.18 512.95 o 2 3 2 25787.79 25131.24 1258.49 o 3 3 2 1644.35 1590.98 124.16 o 4 3 2 487.83 603.77 82.12 o -3 4 2 12560.09 12970.30 378.42 o -2 4 2 24522.46 24582.55 701.98 o -1 4 2 5371.08 6984.06 296.15 o 0 4 2 61605.17 60898.13 2390.97 o 1 4 2 35121.79 34371.36 1162.17 o 3 4 2 8025.53 8077.40 361.34 o 4 4 2 2345.47 2438.83 140.83 o -4 5 2 1715.63 1990.48 130.75 o -3 5 2 1412.59 1501.30 129.96 o -2 5 2 5027.57 5252.95 159.05 o -1 5 2 25599.65 25806.70 734.57 o 0 5 2 6243.85 6446.04 197.68 o 1 5 2 5753.44 5943.29 309.56 o 2 5 2 7837.49 7855.50 280.33 o 3 5 2 917.50 778.92 84.57 o 4 5 2 425.81 545.61 72.57 o -4 6 2 23.08 -38.61 61.16 o -3 6 2 419.09 501.40 64.01 o -2 6 2 1160.46 1250.59 48.61 o -1 6 2 694.22 767.96 40.38 o 0 6 2 360.21 417.28 26.41 o 1 6 2 3677.83 3861.45 125.31 o 2 6 2 171.59 169.69 25.72 o 3 6 2 83.35 90.26 38.72 o 4 6 2 35.80 66.81 42.23 o -4 7 2 3044.58 3270.49 189.10 o -3 7 2 4521.96 4745.30 235.27 o -2 7 2 4203.31 4296.39 121.01 o -1 7 2 22782.79 23246.17 798.66 o 0 7 2 1761.05 1810.94 67.77 o 1 7 2 12248.97 13306.09 504.63 o 2 7 2 13723.61 13041.63 395.28 o 3 7 2 2084.95 2378.99 192.00 o 4 7 2 700.30 868.07 70.28 o -3 8 2 6156.00 6348.86 304.26 o -2 8 2 20412.76 20047.67 581.41 o -1 8 2 2007.57 2481.42 103.12 o 0 8 2 26142.63 26015.44 771.05 o 1 8 2 17073.18 16812.33 505.84 o 2 8 2 3862.59 3644.36 203.04 o 3 8 2 5791.49 5615.70 216.47 o -4 9 2 823.51 972.64 105.63 o -3 9 2 465.24 305.42 67.30 o -2 9 2 4123.30 4452.21 221.60 o -1 9 2 11372.09 10648.89 379.28 o 0 9 2 6063.04 6454.11 205.75 o 1 9 2 3713.33 5125.67 300.57 o 2 9 2 2828.12 2845.22 105.55 o 3 9 2 781.92 563.31 71.58 o -3 10 2 546.12 599.63 77.09 o -2 10 2 967.10 949.30 84.33 o -1 10 2 178.15 298.53 47.41 o 0 10 2 1884.41 1927.48 76.93 o 1 10 2 1530.08 1670.27 73.87 o 2 10 2 169.80 153.37 49.10 o 3 10 2 301.38 262.86 45.59 o -3 11 2 1718.02 1816.64 130.20 o -2 11 2 3355.04 3298.50 185.09 o -1 11 2 18275.73 17076.97 599.17 o 0 11 2 4241.81 4346.13 148.19 o 1 11 2 6264.11 7689.29 331.94 o 2 11 2 6350.73 5789.48 196.10 o 3 11 2 1379.66 1724.21 315.51 o -3 12 2 3077.96 2915.53 175.03 o -2 12 2 8797.62 8743.88 405.36 o -1 12 2 325.80 478.02 61.20 o 0 12 2 15246.55 14569.11 445.34 o 1 12 2 5830.29 5431.60 210.04 o 2 12 2 2035.96 2604.84 118.95 o 3 12 2 3564.76 3160.74 203.08 o -3 13 2 166.04 150.85 61.67 o -2 13 2 617.11 603.68 77.61 o -1 13 2 5781.46 5339.49 271.75 o 0 13 2 397.26 504.24 42.96 o 1 13 2 683.01 948.39 61.28 o 2 13 2 898.68 943.36 89.17 o -2 14 2 1276.03 1260.54 112.08 o -1 14 2 37.07 48.49 42.40 o 0 14 2 1010.47 1140.61 94.51 o 1 14 2 635.36 634.87 52.42 o 2 14 2 97.98 103.88 74.52 o -2 15 2 2275.35 2323.85 153.51 o -1 15 2 11613.01 10417.26 476.86 o 0 15 2 2038.67 2120.06 167.66 o 1 15 2 2730.64 3125.35 140.93 o 2 15 2 3325.57 2897.10 248.59 o -2 16 2 3461.00 3178.63 192.06 o -1 16 2 263.27 416.25 118.39 o 0 16 2 6773.96 6316.06 312.10 o 1 16 2 2647.38 2282.48 144.66 o -1 17 2 600.51 587.94 82.82 o 0 17 2 138.34 168.16 58.02 o -4 1 3 229.28 140.33 49.01 o -3 1 3 9212.82 10080.45 296.19 o -2 1 3 19389.55 19294.50 550.53 o -1 1 3 13489.63 16380.73 969.85 o 0 1 3 31450.05 30874.80 868.87 o 1 1 3 17341.30 17834.31 607.23 o 2 1 3 3265.85 3020.60 135.60 o 3 1 3 4403.17 4554.35 127.26 o 4 1 3 1279.35 1428.10 79.33 o -4 2 3 6399.16 7328.21 212.27 o -3 2 3 11291.89 11614.72 340.18 o -2 2 3 5107.09 5297.09 173.30 o -1 2 3 51640.31 52587.55 2045.77 o 0 2 3 7754.53 7985.90 229.95 o 1 2 3 18470.52 18526.15 629.99 o 2 2 3 33934.29 32338.71 1357.43 o 3 2 3 5209.28 5096.65 237.60 o 4 2 3 668.95 692.69 62.64 o -4 3 3 328.07 222.97 55.68 o -3 3 3 4367.99 4680.74 120.69 o -2 3 3 15772.69 15963.78 382.13 o -1 3 3 2218.61 4171.22 614.21 o 0 3 3 15847.81 14323.22 663.65 o 1 3 3 13938.13 13597.66 465.97 o 2 3 3 1592.05 1570.76 219.21 o 3 3 3 3490.64 3513.39 173.44 o 4 3 3 1043.85 1418.62 86.63 o -4 4 3 73.63 15.93 49.28 o -3 4 3 504.91 537.05 39.10 o -2 4 3 104.85 120.71 21.50 o -1 4 3 600.14 666.46 145.78 o 0 4 3 256.45 321.11 23.14 o 1 4 3 1973.43 2035.84 124.89 o 2 4 3 452.29 467.82 35.44 o 3 4 3 464.16 520.44 60.16 o 4 4 3 2.75 9.14 49.68 o -4 5 3 255.16 190.40 59.63 o -3 5 3 8151.73 8202.29 282.81 o -2 5 3 21183.29 20868.30 598.76 o -1 5 3 4599.92 6298.52 332.79 o 0 5 3 15659.72 16376.78 484.95 o 1 5 3 20777.16 21234.75 725.53 o 2 5 3 2384.59 2459.31 172.78 o 3 5 3 4270.30 3911.44 191.72 o 4 5 3 1299.30 1232.68 125.15 o -4 6 3 5390.55 5798.34 288.83 o -3 6 3 4851.99 5205.95 252.10 o -2 6 3 4746.93 4884.42 259.35 o -1 6 3 42692.17 40805.72 1159.26 o 0 6 3 18963.75 20118.68 595.59 o 1 6 3 11768.59 12028.03 440.42 o 2 6 3 16671.21 16228.94 564.24 o 3 6 3 3591.58 3583.60 180.07 o 4 6 3 770.59 882.24 124.16 o -4 7 3 431.91 412.32 75.74 o -3 7 3 2451.67 2709.01 175.98 o -2 7 3 3797.27 4036.09 203.64 o -1 7 3 491.77 738.61 51.83 o 0 7 3 9223.76 9807.56 299.27 o 1 7 3 10398.71 10362.00 314.57 o 2 7 3 1277.70 1188.87 75.37 o 3 7 3 1711.29 1714.13 106.31 o -4 8 3 89.56 94.57 63.41 o -3 8 3 777.12 806.28 81.76 o -2 8 3 146.67 136.70 27.14 o -1 8 3 746.95 834.68 45.33 o 0 8 3 105.66 155.55 20.52 o 1 8 3 1387.06 1526.31 84.22 o 2 8 3 1430.59 1481.14 65.33 o 3 8 3 329.89 391.93 47.18 o -4 9 3 295.85 182.32 68.77 o -3 9 3 3527.54 3670.01 199.03 o -2 9 3 13570.74 12775.52 564.30 o -1 9 3 2672.00 3736.53 129.11 o 0 9 3 16947.50 17516.79 525.70 o 1 9 3 11681.01 11453.66 353.62 o 2 9 3 1586.00 1911.34 168.55 o 3 9 3 2885.54 2787.69 109.90 o -4 10 3 2924.22 3242.88 198.91 o -3 10 3 2970.40 2985.72 174.07 o -2 10 3 4547.64 5078.02 334.34 o -1 10 3 26045.14 23505.71 812.66 o 0 10 3 12050.76 12187.26 372.82 o 1 10 3 4286.13 5177.67 188.53 o 2 10 3 8583.21 8475.92 312.43 o 3 10 3 1635.63 1830.24 142.48 o -3 11 3 779.57 949.20 129.63 o -2 11 3 1532.33 1588.19 171.08 o -1 11 3 228.82 344.54 53.62 o 0 11 3 5379.11 5476.90 180.66 o 1 11 3 2871.41 2931.88 200.02 o 2 11 3 563.08 512.13 58.49 o 3 11 3 831.54 944.12 72.98 o -3 12 3 306.41 285.33 69.68 o -2 12 3 119.00 167.25 52.31 o -1 12 3 2608.97 2197.68 132.59 o 0 12 3 25.58 24.95 22.14 o 1 12 3 82.03 171.68 64.76 o 2 12 3 883.68 938.61 89.04 o 3 12 3 199.24 128.02 59.41 o -3 13 3 1879.59 1854.35 138.32 o -2 13 3 5988.52 5565.07 280.44 o -1 13 3 1340.39 1477.40 105.21 o 0 13 3 12165.88 12477.85 550.49 o 1 13 3 5817.92 5646.13 218.60 o 2 13 3 1001.19 1269.80 78.35 o -2 14 3 2027.62 2503.71 283.74 o -1 14 3 13874.68 12255.65 555.00 o 0 14 3 5134.88 5209.45 404.07 o 1 14 3 2098.05 2735.40 138.35 o 2 14 3 3730.33 3474.05 188.14 o -2 15 3 788.51 946.22 101.94 o -1 15 3 79.48 221.67 58.60 o 0 15 3 1685.54 1775.80 121.75 o 1 15 3 682.79 685.68 56.39 o 2 15 3 151.39 152.99 57.05 o -2 16 3 270.05 318.54 74.18 o -1 16 3 1091.36 1051.71 145.08 o 0 16 3 1764.35 1740.33 122.39 o 1 16 3 305.13 350.74 89.87 o -1 17 3 318.66 408.61 90.55 o 0 17 3 4428.46 4168.57 298.55 o -4 0 4 663.83 820.82 66.53 o -3 0 4 11428.21 12067.35 402.25 o -2 0 4 54257.93 54529.00 1749.85 o -1 0 4 22687.95 41033.84 2429.22 o 0 0 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