#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:00 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180834 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016566.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_2016566_Fobs loop_ _publ_author_name 'Guo, Ming-Lin' 'Zang, Hong-Jun' _publ_section_title ; Poly[[diaquabis(\m~2~-1-oxo-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-carboxylato)copper(II)] dihydrate] ; _journal_coeditor_code SK3205 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m173 _journal_page_last m175 _journal_volume 64 _journal_year 2008 _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 99.575 _cell_angle_gamma 90.000 _cell_length_a 8.3403 _cell_length_b 8.8625 _cell_length_c 12.5648 _exptl_crystal_F_000 534.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file sk3205Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70530B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.65 _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 8075.10 7486.79 159.16 o 2 0 0 9570.14 9071.98 190.87 o 3 0 0 1284.94 1289.83 31.75 o 4 0 0 2886.11 2637.64 40.73 o 5 0 0 4202.35 4174.31 63.21 o 6 0 0 167.63 163.27 6.36 o 7 0 0 670.47 637.25 14.73 o 8 0 0 477.66 478.53 12.93 o 9 0 0 1065.41 1056.01 32.13 o 1 1 0 7616.46 8046.19 119.30 o 2 1 0 63.11 61.65 1.92 o 3 1 0 811.37 829.37 11.85 o 4 1 0 17.15 15.40 2.42 o 5 1 0 920.46 845.81 13.37 o 6 1 0 18.92 12.84 2.06 o 7 1 0 1635.97 1563.60 24.83 o 8 1 0 17.15 22.10 4.35 o 9 1 0 32.39 19.80 4.43 o 0 2 0 18808.69 20697.82 430.05 o 1 2 0 2498.09 2563.20 31.88 o 2 2 0 324.37 359.33 13.07 o 3 2 0 2076.29 2056.22 42.08 o 4 2 0 3781.43 3811.07 47.19 o 5 2 0 2609.45 2560.00 38.45 o 6 2 0 2395.78 2249.87 64.31 o 7 2 0 29.54 30.98 2.89 o 8 2 0 6.23 2.20 2.67 o 9 2 0 532.46 505.96 14.30 o 1 3 0 706.12 704.16 8.47 o 2 3 0 269.71 270.23 4.30 o 3 3 0 298.39 328.46 6.64 o 4 3 0 6.25 7.35 1.47 o 5 3 0 873.92 884.23 17.08 o 6 3 0 91.33 93.10 3.70 o 7 3 0 264.17 253.86 6.91 o 8 3 0 3.49 -1.52 2.90 o 9 3 0 119.53 104.01 17.04 o 0 4 0 285.00 304.16 5.84 o 1 4 0 3682.84 3823.51 53.01 o 2 4 0 5524.14 5717.57 59.27 o 3 4 0 1729.65 1647.45 19.05 o 4 4 0 35.17 32.95 3.49 o 5 4 0 6.09 5.70 3.09 o 6 4 0 1953.42 1882.91 49.66 o 7 4 0 306.71 309.91 7.60 o 8 4 0 5.60 1.55 2.91 o 9 4 0 201.83 222.79 27.71 o 1 5 0 3106.40 3289.30 35.15 o 2 5 0 643.37 655.94 8.92 o 3 5 0 925.21 865.14 11.45 o 4 5 0 232.79 221.86 4.92 o 5 5 0 103.40 102.88 4.36 o 6 5 0 147.86 124.39 6.33 o 7 5 0 119.25 118.29 5.48 o 8 5 0 1.28 1.47 3.17 o 0 6 0 1490.93 1578.33 27.02 o 1 6 0 321.82 360.63 43.64 o 2 6 0 1237.84 1258.26 18.72 o 3 6 0 1954.33 1893.96 26.58 o 4 6 0 208.33 207.87 6.01 o 5 6 0 146.78 153.78 5.51 o 6 6 0 22.41 24.80 3.46 o 7 6 0 231.91 247.64 8.03 o 8 6 0 218.18 230.93 17.49 o 1 7 0 8.91 8.22 2.94 o 2 7 0 5.33 3.63 2.03 o 3 7 0 311.34 295.23 7.34 o 4 7 0 41.29 41.32 4.55 o 5 7 0 1.73 -1.83 3.17 o 6 7 0 7.82 13.92 4.35 o 7 7 0 1.63 -0.93 4.31 o 0 8 0 468.82 468.81 18.68 o 1 8 0 203.90 191.87 8.09 o 2 8 0 80.83 80.79 5.64 o 3 8 0 362.46 348.27 12.69 o 4 8 0 429.14 428.99 12.99 o 5 8 0 138.12 145.78 7.75 o 6 8 0 24.03 24.44 5.11 o 1 9 0 329.64 324.52 11.47 o 2 9 0 0.63 2.40 3.60 o 3 9 0 95.16 95.00 6.74 o 4 9 0 20.62 17.10 5.68 o 5 9 0 65.47 68.16 9.97 o 0 10 0 2.55 5.45 6.41 o 1 10 0 148.02 135.60 9.46 o 2 10 0 256.23 245.58 19.80 o 3 10 0 89.36 104.51 7.76 o -9 1 1 41.68 47.71 9.78 o -8 1 1 68.79 67.67 8.66 o -7 1 1 594.17 572.83 9.51 o -6 1 1 5259.58 4946.54 52.67 o -5 1 1 222.25 199.13 4.81 o -4 1 1 253.53 223.58 4.21 o -3 1 1 9204.01 9195.66 111.90 o -2 1 1 14683.88 14438.85 226.48 o -1 1 1 10531.91 11697.47 502.26 o 0 1 1 64.53 69.79 1.86 o 1 1 1 296.37 292.81 6.59 o 2 1 1 3512.09 3500.19 53.72 o 3 1 1 2373.26 2351.88 68.62 o 4 1 1 302.63 261.74 6.17 o 5 1 1 27.49 15.69 2.20 o 6 1 1 1163.53 1136.24 18.61 o 7 1 1 468.87 420.31 8.32 o 8 1 1 116.60 117.29 6.45 o 9 1 1 398.82 436.81 20.26 o -9 2 1 52.56 44.88 10.42 o -8 2 1 138.74 137.73 9.67 o -7 2 1 1372.91 1329.22 27.88 o -6 2 1 364.07 345.54 9.08 o -5 2 1 692.95 684.81 10.61 o -4 2 1 1552.09 1513.12 22.44 o -3 2 1 31.42 17.44 1.29 o -2 2 1 16.07 11.34 1.61 o -1 2 1 9070.71 9851.75 99.66 o 0 2 1 1465.32 1487.85 23.65 o 1 2 1 9979.32 9967.03 335.14 o 2 2 1 1617.32 1668.27 32.28 o 3 2 1 1133.61 1117.24 14.04 o 4 2 1 61.57 72.89 8.75 o 5 2 1 681.40 641.45 13.12 o 6 2 1 151.54 152.72 5.26 o 7 2 1 332.84 346.71 7.58 o 8 2 1 1.88 0.65 2.49 o 9 2 1 21.17 13.19 6.85 o -9 3 1 255.22 249.81 14.94 o -8 3 1 463.62 435.46 33.75 o -7 3 1 254.75 252.14 7.47 o -6 3 1 11.65 15.45 2.09 o -5 3 1 1595.75 1519.23 18.32 o -4 3 1 984.42 911.34 13.65 o -3 3 1 1168.82 1215.56 20.39 o -2 3 1 1513.10 1589.93 20.20 o -1 3 1 5191.29 5592.14 57.39 o 0 3 1 21585.13 22699.23 339.08 o 1 3 1 13.09 4.09 1.30 o 2 3 1 388.55 380.96 6.38 o 3 3 1 7534.32 7749.49 169.11 o 4 3 1 794.79 712.29 10.05 o 5 3 1 185.57 164.93 4.96 o 6 3 1 236.97 235.17 6.64 o 7 3 1 54.95 56.84 3.68 o 8 3 1 1158.04 1153.53 21.55 o 9 3 1 128.57 130.65 7.98 o -9 4 1 51.11 62.93 6.35 o -8 4 1 13.96 16.89 6.99 o -7 4 1 33.24 26.51 3.23 o -6 4 1 5.35 2.80 1.86 o -5 4 1 20.71 15.97 1.93 o -4 4 1 208.20 211.71 5.75 o -3 4 1 240.18 255.63 4.78 o -2 4 1 1171.63 1323.26 15.42 o -1 4 1 1165.81 1310.13 23.38 o 0 4 1 932.94 997.73 10.55 o 1 4 1 545.92 648.25 8.39 o 2 4 1 143.30 170.74 4.22 o 3 4 1 682.03 695.82 17.01 o 4 4 1 205.42 219.78 5.44 o 5 4 1 82.84 76.32 3.72 o 6 4 1 13.08 14.72 3.00 o 7 4 1 358.05 326.45 16.13 o 8 4 1 0.08 0.09 2.64 o -8 5 1 105.59 108.24 15.08 o -7 5 1 151.80 147.38 10.89 o -6 5 1 286.91 283.59 6.40 o -5 5 1 597.64 598.19 8.56 o -4 5 1 3346.70 3368.93 37.18 o -3 5 1 2140.08 2145.54 31.04 o -2 5 1 400.07 392.81 6.26 o -1 5 1 1888.41 1841.60 20.87 o 0 5 1 1092.83 1095.46 13.50 o 1 5 1 129.15 104.20 2.89 o 2 5 1 259.66 240.95 4.91 o 3 5 1 535.92 545.36 9.16 o 4 5 1 798.36 800.26 11.18 o 5 5 1 717.36 687.01 24.13 o 6 5 1 184.45 168.09 5.72 o 7 5 1 74.01 82.98 4.94 o 8 5 1 558.35 577.21 17.61 o -8 6 1 1.33 8.40 4.80 o -7 6 1 6.76 6.68 3.94 o -6 6 1 587.23 624.30 10.76 o -5 6 1 417.44 415.80 7.91 o -4 6 1 493.73 516.68 8.51 o -3 6 1 653.73 670.68 13.46 o -2 6 1 163.38 160.36 3.96 o -1 6 1 490.90 498.82 7.58 o 0 6 1 734.35 740.20 9.03 o 1 6 1 1867.86 1995.94 22.95 o 2 6 1 48.46 49.65 3.04 o 3 6 1 1035.35 1030.79 16.69 o 4 6 1 101.79 95.00 4.20 o 5 6 1 240.25 246.99 9.07 o 6 6 1 72.90 66.30 8.63 o 7 6 1 250.07 241.73 11.80 o -7 7 1 269.85 271.60 15.01 o -6 7 1 482.02 523.59 11.73 o -5 7 1 23.44 20.48 3.30 o -4 7 1 154.51 144.49 5.76 o -3 7 1 824.07 814.89 19.68 o -2 7 1 622.53 607.73 14.48 o -1 7 1 732.78 712.80 12.71 o 0 7 1 58.03 53.28 5.38 o 1 7 1 1291.05 1324.85 19.94 o 2 7 1 2430.92 2395.78 51.72 o 3 7 1 8.26 11.74 3.31 o 4 7 1 47.67 32.26 5.21 o 5 7 1 235.64 236.28 9.39 o 6 7 1 514.80 543.47 15.40 o 7 7 1 32.12 41.80 5.67 o -6 8 1 6.96 10.22 6.19 o -5 8 1 22.29 32.31 9.45 o -4 8 1 2.63 1.81 3.52 o -3 8 1 1.71 -1.48 2.44 o -2 8 1 127.44 112.65 4.93 o -1 8 1 1.57 -1.20 2.66 o 0 8 1 18.19 13.94 3.76 o 1 8 1 68.03 66.23 5.64 o 2 8 1 405.19 398.95 22.85 o 3 8 1 0.04 -0.88 3.20 o 4 8 1 28.40 18.52 4.41 o 5 8 1 3.38 2.25 3.93 o 6 8 1 1.57 0.62 4.30 o -5 9 1 112.08 123.58 19.77 o -4 9 1 154.11 161.68 17.32 o -3 9 1 208.55 202.59 9.20 o -2 9 1 96.46 100.83 6.98 o -1 9 1 77.90 86.37 6.96 o 0 9 1 178.24 201.38 8.98 o 1 9 1 92.07 101.32 6.84 o 2 9 1 345.19 324.42 11.68 o 3 9 1 135.54 111.83 7.40 o 4 9 1 13.72 8.37 4.62 o -3 10 1 60.49 64.79 11.51 o -2 10 1 7.77 8.68 4.64 o -1 10 1 47.96 55.87 6.28 o 0 10 1 1.00 0.82 4.25 o 1 10 1 17.00 21.76 5.19 o 2 10 1 0.00 -1.16 5.17 o -9 0 2 536.70 526.26 20.20 o -8 0 2 1285.98 1210.53 33.14 o -7 0 2 651.83 617.27 19.65 o -6 0 2 13.90 17.97 2.63 o -5 0 2 9093.49 8638.66 124.31 o -4 0 2 6725.59 6611.42 120.76 o -3 0 2 2894.24 3015.51 63.35 o -2 0 2 42.49 43.43 1.46 o -1 0 2 2980.69 3107.89 72.50 o 0 0 2 13441.67 10205.07 214.97 o 2 0 2 83.53 89.69 5.53 o 3 0 2 593.76 534.30 16.60 o 4 0 2 1284.00 1100.09 29.96 o 5 0 2 1905.83 1779.66 45.38 o 6 0 2 15.14 16.44 4.87 o 7 0 2 371.86 366.88 11.29 o 8 0 2 1020.80 1004.97 21.98 o 9 0 2 26.78 28.09 5.17 o -9 1 2 22.65 21.65 4.31 o -8 1 2 2.95 2.60 2.83 o -7 1 2 339.82 311.35 22.51 o -6 1 2 54.21 46.73 2.58 o -5 1 2 0.70 2.52 1.26 o -4 1 2 961.33 959.77 11.89 o -3 1 2 486.32 545.19 6.89 o -2 1 2 977.04 1004.70 23.50 o -1 1 2 999.06 1028.86 11.24 o 0 1 2 7.11 4.73 0.62 o 1 1 2 436.70 441.85 6.74 o 2 1 2 4950.78 5030.27 76.76 o 3 1 2 199.58 272.23 12.15 o 4 1 2 1873.25 1982.94 34.07 o 5 1 2 116.24 107.92 5.51 o 6 1 2 8.71 9.97 2.43 o 7 1 2 365.31 358.90 9.86 o 8 1 2 0.27 3.81 2.61 o 9 1 2 66.57 78.84 5.59 o -9 2 2 23.13 20.67 4.40 o -8 2 2 128.29 130.17 6.53 o -7 2 2 487.24 464.26 17.30 o -6 2 2 820.72 731.72 10.53 o -5 2 2 2149.91 2056.69 38.52 o -4 2 2 8409.20 8615.38 87.43 o -3 2 2 3911.27 4155.55 42.85 o -2 2 2 2766.31 2800.82 29.07 o -1 2 2 5214.17 5387.09 55.13 o 0 2 2 25.12 11.26 0.83 o 1 2 2 2335.52 2325.30 24.97 o 2 2 2 420.73 353.42 16.88 o 3 2 2 1094.27 1310.07 23.20 o 4 2 2 896.30 829.26 13.16 o 5 2 2 2140.55 2079.24 28.69 o 6 2 2 705.82 716.38 13.21 o 7 2 2 656.76 703.22 28.71 o 8 2 2 394.40 406.15 9.38 o 9 2 2 169.16 166.17 12.25 o -9 3 2 27.41 20.93 4.54 o -8 3 2 58.60 56.02 5.19 o -7 3 2 20.52 27.80 3.38 o -6 3 2 20.61 20.49 2.11 o -5 3 2 47.87 48.12 3.13 o -4 3 2 619.70 678.39 9.17 o -3 3 2 29.52 29.21 1.60 o -2 3 2 684.76 799.79 8.64 o -1 3 2 2160.45 2430.78 26.04 o 0 3 2 3196.01 3304.64 34.80 o 1 3 2 0.25 3.30 1.05 o 2 3 2 3492.15 3637.15 58.64 o 3 3 2 62.39 55.87 2.62 o 4 3 2 409.50 406.22 7.96 o 5 3 2 3.97 5.45 1.99 o 6 3 2 191.38 207.12 7.15 o 7 3 2 160.02 174.56 6.36 o 8 3 2 0.15 0.08 3.01 o 9 3 2 160.86 162.22 7.62 o -9 4 2 3.52 13.35 10.48 o -8 4 2 84.87 102.76 8.83 o -7 4 2 1523.38 1512.92 32.54 o -6 4 2 1964.39 1980.58 23.66 o -5 4 2 3.67 6.59 1.62 o -4 4 2 365.92 394.50 5.87 o -3 4 2 2785.83 2820.20 27.21 o -2 4 2 3187.39 3122.86 29.52 o -1 4 2 3174.78 3247.00 34.62 o 0 4 2 28.74 18.66 1.62 o 1 4 2 1927.26 1961.18 25.88 o 2 4 2 5815.33 5699.49 59.00 o 3 4 2 20.30 9.53 1.63 o 4 4 2 2.90 1.19 1.62 o 5 4 2 422.43 404.58 8.59 o 6 4 2 521.13 508.31 10.55 o 7 4 2 333.86 331.04 14.77 o 8 4 2 129.05 124.45 6.62 o -8 5 2 169.61 171.72 8.31 o -7 5 2 279.52 256.23 7.32 o -6 5 2 766.83 787.89 13.63 o -5 5 2 674.91 688.68 9.32 o -4 5 2 2163.99 2230.64 22.72 o -3 5 2 287.24 304.58 4.91 o -2 5 2 734.21 786.88 10.17 o -1 5 2 1675.87 1799.04 20.63 o 0 5 2 36.23 30.95 2.28 o 1 5 2 1504.76 1546.79 16.16 o 2 5 2 153.28 156.82 4.27 o 3 5 2 1088.80 1129.29 16.92 o 4 5 2 29.90 38.76 5.97 o 5 5 2 315.35 305.75 17.64 o 6 5 2 209.70 219.07 8.80 o 7 5 2 5.87 2.37 3.82 o 8 5 2 32.37 28.37 5.36 o -8 6 2 66.97 74.10 6.67 o -7 6 2 496.73 529.88 10.71 o -6 6 2 297.86 296.13 6.74 o -5 6 2 664.35 606.56 9.94 o -4 6 2 325.86 342.66 7.31 o -3 6 2 251.10 252.21 5.38 o -2 6 2 1268.22 1194.46 15.11 o -1 6 2 1594.98 1611.61 19.25 o 0 6 2 390.41 407.04 6.81 o 1 6 2 290.57 289.10 5.05 o 2 6 2 635.87 567.43 13.71 o 3 6 2 2161.23 2230.74 75.67 o 4 6 2 438.21 458.73 12.63 o 5 6 2 259.68 265.48 9.85 o 6 6 2 44.50 45.74 5.59 o 7 6 2 232.62 256.03 10.53 o -7 7 2 20.65 20.64 4.85 o -6 7 2 37.15 40.26 10.90 o -5 7 2 85.86 86.48 4.68 o -4 7 2 25.01 27.88 7.68 o -3 7 2 143.04 141.47 5.30 o -2 7 2 305.70 291.35 7.35 o -1 7 2 391.30 372.17 8.41 o 0 7 2 12.23 9.70 2.30 o 1 7 2 283.87 265.40 19.53 o 2 7 2 201.81 188.41 26.05 o 3 7 2 260.22 238.18 8.91 o 4 7 2 7.92 10.06 3.49 o 5 7 2 130.90 117.17 7.03 o 6 7 2 18.45 18.88 4.53 o -6 8 2 67.23 83.90 9.81 o -5 8 2 308.33 318.74 11.99 o -4 8 2 578.59 600.62 12.37 o -3 8 2 21.66 21.97 3.19 o -2 8 2 77.52 68.87 5.49 o -1 8 2 1285.57 1305.20 20.82 o 0 8 2 784.07 808.69 14.75 o 1 8 2 4.71 3.65 3.35 o 2 8 2 6.93 10.94 3.51 o 3 8 2 411.37 411.24 12.68 o 4 8 2 623.41 631.16 16.91 o 5 8 2 29.08 17.71 5.39 o 6 8 2 8.24 7.24 4.57 o -5 9 2 82.65 75.96 11.18 o -4 9 2 60.47 63.46 15.10 o -3 9 2 50.77 49.71 5.67 o -2 9 2 11.60 10.79 3.19 o -1 9 2 1.54 2.31 2.80 o 0 9 2 71.68 66.04 4.77 o 1 9 2 183.87 221.63 9.77 o 2 9 2 14.45 11.96 5.81 o 3 9 2 104.91 107.95 7.66 o 4 9 2 19.66 14.84 4.94 o -3 10 2 122.88 127.21 8.56 o -2 10 2 54.82 48.19 6.24 o -1 10 2 104.25 107.83 8.38 o 0 10 2 54.80 52.31 6.25 o 1 10 2 145.44 161.33 8.99 o 2 10 2 232.31 219.96 10.27 o -9 1 3 25.37 29.88 7.04 o -8 1 3 763.02 727.98 26.98 o -7 1 3 1695.69 1544.32 27.05 o -6 1 3 421.18 374.89 11.27 o -5 1 3 828.75 803.24 10.32 o -4 1 3 5013.35 5302.93 77.77 o -3 1 3 1926.60 1831.67 41.38 o -2 1 3 1976.06 1933.24 23.75 o -1 1 3 2616.24 2713.28 28.34 o 0 1 3 408.89 492.93 5.48 o 1 1 3 4528.50 4511.43 61.79 o 2 1 3 4762.92 4565.03 70.70 o 3 1 3 701.91 940.24 18.38 o 4 1 3 979.05 1002.20 20.18 o 5 1 3 2819.03 2967.20 68.22 o 6 1 3 938.06 952.88 20.97 o 7 1 3 622.08 602.99 12.72 o 8 1 3 220.72 218.09 6.65 o 9 1 3 182.08 211.94 10.56 o -9 2 3 34.11 36.58 10.79 o -8 2 3 13.64 19.00 4.64 o -7 2 3 35.89 31.34 3.54 o -6 2 3 247.58 244.31 5.88 o -5 2 3 224.31 208.01 4.29 o -4 2 3 2651.07 2803.28 37.37 o -3 2 3 8.97 -0.43 0.74 o -2 2 3 3974.11 4242.12 43.34 o -1 2 3 181.95 134.48 3.68 o 0 2 3 723.95 724.29 12.26 o 1 2 3 454.83 368.10 5.47 o 2 2 3 661.13 740.69 9.98 o 3 2 3 107.14 88.26 8.22 o 4 2 3 134.11 155.23 14.91 o 5 2 3 359.09 370.38 13.76 o 6 2 3 35.27 37.13 3.65 o 7 2 3 167.61 172.98 6.52 o 8 2 3 16.74 13.71 3.38 o 9 2 3 68.87 93.55 5.38 o -9 3 3 334.84 322.63 11.19 o -8 3 3 943.86 905.60 19.33 o -7 3 3 1162.58 1180.11 22.37 o -6 3 3 87.56 81.97 9.36 o -5 3 3 2896.38 2975.27 29.20 o -4 3 3 1919.58 1958.36 23.60 o -3 3 3 28.62 42.99 1.70 o -2 3 3 2685.46 2761.64 26.09 o -1 3 3 773.26 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