#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:21:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181009 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/89/2208936.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_2208936_Fobs loop_ _publ_author_name 'Niu, Yun-Yin' 'Shu, You-Qin' 'Yang, Rui' 'Ng, Seik Weng' _publ_section_title ; Tetrakis(benzyldiphenylphosphine-\kP)tetra-\m~2~-sulfido-dicopper(I)molybdenum(VI) tetrahydrate ; _journal_coeditor_code LH2030 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m939 _journal_page_last m941 _journal_volume 62 _journal_year 2006 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.7766 _cell_length_b 13.7766 _cell_length_c 22.9949 _exptl_crystal_F_000 1576.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file lh2030Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.18 _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' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 0 2 0 4626.03 14163.57 191.84 o 2 2 0 4867.00 9888.25 81.29 o -1 3 0 36651.64 46770.47 346.03 o 1 3 0 23803.16 37246.87 276.98 o 3 3 0 4694.20 5167.46 51.78 o -2 4 0 6569.85 9799.92 85.97 o 0 4 0 22238.99 26799.87 203.90 o 2 4 0 4333.65 5317.92 53.31 o 4 4 0 11050.98 13179.72 115.01 o -3 5 0 34780.66 37370.21 287.55 o -1 5 0 15222.03 18383.81 126.83 o 1 5 0 1282.56 2021.91 28.60 o 3 5 0 3114.22 4454.57 50.64 o 5 5 0 20956.12 19737.33 166.48 o -4 6 0 58795.29 60832.20 459.42 o -2 6 0 32345.74 31367.30 255.57 o 0 6 0 2964.41 3636.51 36.79 o 2 6 0 1772.79 2047.74 32.01 o 4 6 0 11741.63 11775.56 109.20 o 6 6 0 11218.36 10378.17 103.61 o -5 7 0 23416.14 23985.16 202.48 o -3 7 0 38541.02 39437.75 515.31 o -1 7 0 10992.23 10232.66 80.69 o 1 7 0 9422.19 9619.98 78.25 o 3 7 0 4762.46 4615.74 56.17 o 5 7 0 8099.62 7722.56 84.01 o 7 7 0 633.09 786.43 28.09 o -6 8 0 573.12 768.67 28.19 o -4 8 0 28047.20 30241.50 321.92 o -2 8 0 14249.33 14072.84 243.55 o 0 8 0 16325.57 17456.93 129.49 o 2 8 0 9422.92 9185.34 104.34 o 4 8 0 9694.23 10517.04 89.27 o 6 8 0 4112.80 4097.99 59.55 o 8 8 0 98.00 138.05 18.03 o -7 9 0 3037.63 3284.28 73.61 o -5 9 0 3481.66 2930.22 49.78 o -3 9 0 12464.20 12926.21 124.42 o -1 9 0 8039.18 8530.28 90.37 o 1 9 0 8601.68 8437.22 75.93 o 3 9 0 13614.34 14853.16 118.06 o 5 9 0 8563.74 7846.04 90.44 o 7 9 0 362.57 467.50 33.82 o 9 9 0 70.24 42.30 21.66 o -8 10 0 752.99 740.09 41.06 o -6 10 0 3087.92 2865.20 72.82 o -4 10 0 1660.23 1626.95 52.09 o -2 10 0 1614.65 1368.93 50.82 o 0 10 0 2661.97 2700.70 45.91 o 2 10 0 14055.69 13975.91 114.93 o 4 10 0 14777.97 14165.22 117.92 o 6 10 0 3211.21 3604.07 60.07 o 8 10 0 1007.01 1111.08 45.97 o 10 10 0 860.62 894.48 111.42 o -9 11 0 1316.97 1370.22 56.70 o -7 11 0 804.51 889.65 45.92 o -5 11 0 3013.51 3331.32 77.89 o -3 11 0 20.26 -25.45 19.83 o -1 11 0 792.94 722.67 36.47 o 1 11 0 2801.55 2485.65 169.56 o 3 11 0 14828.00 15235.00 146.03 o 5 11 0 6756.73 6964.29 88.85 o 7 11 0 987.53 1041.52 67.52 o 9 11 0 901.33 871.42 82.49 o 11 11 0 667.33 738.05 71.28 o -10 12 0 754.74 836.92 77.63 o -8 12 0 2346.21 2640.87 76.74 o -6 12 0 1642.51 1605.40 88.56 o -4 12 0 1747.21 1789.37 59.71 o -2 12 0 361.73 352.00 30.47 o 0 12 0 497.49 576.65 34.77 o 2 12 0 2886.46 3204.79 70.34 o 4 12 0 2185.43 2028.63 56.55 o 6 12 0 2320.39 2331.47 64.16 o 8 12 0 942.52 1025.98 48.81 o 10 12 0 1134.48 1268.89 58.28 o 12 12 0 580.46 647.19 69.35 o -11 13 0 271.43 292.54 41.35 o -9 13 0 1108.04 1271.71 91.16 o -7 13 0 3129.62 3243.39 86.64 o -5 13 0 1534.59 1580.89 59.93 o -3 13 0 731.84 766.81 42.52 o -1 13 0 467.95 536.03 36.03 o 1 13 0 754.97 719.96 39.64 o 3 13 0 359.07 299.26 44.95 o 5 13 0 1222.19 1189.83 70.46 o 7 13 0 1038.98 1011.28 67.67 o 9 13 0 986.72 988.46 74.70 o 11 13 0 1007.14 887.78 74.12 o -10 14 0 105.39 105.38 42.79 o -8 14 0 1441.96 1765.80 70.31 o -6 14 0 2293.32 2400.51 76.91 o -4 14 0 1285.07 1357.16 166.81 o -2 14 0 271.83 343.55 35.18 o 0 14 0 1282.25 1252.24 53.51 o 2 14 0 576.31 618.99 39.37 o 4 14 0 175.15 213.40 45.82 o 6 14 0 208.28 233.71 46.88 o 10 14 0 820.27 961.22 76.81 o -9 15 0 156.43 239.49 39.78 o -7 15 0 833.55 857.18 54.27 o -5 15 0 1046.96 1050.91 56.50 o -3 15 0 1363.39 1473.32 60.71 o -1 15 0 1462.04 1650.47 61.98 o 1 15 0 1023.52 1161.33 52.38 o 3 15 0 74.41 64.88 42.83 o 5 15 0 94.11 111.85 39.95 o -8 16 0 68.16 23.18 55.06 o -6 16 0 315.23 266.26 40.07 o -4 16 0 534.40 581.52 46.80 o -2 16 0 1262.27 1406.46 63.48 o 0 16 0 1460.61 1337.52 58.37 o 2 16 0 915.29 1099.26 80.18 o 4 16 0 62.15 52.17 43.32 o -5 17 0 99.74 9.37 33.55 o -3 17 0 345.58 410.26 43.73 o -1 17 0 1016.01 1068.63 89.66 o 1 17 0 960.52 1074.81 85.00 o 3 17 0 308.29 290.70 56.02 o 5 17 0 111.07 122.15 48.13 o 3 0 1 30930.76 29922.94 274.33 o 5 0 1 8185.61 6384.81 59.63 o 7 0 1 3441.32 3111.10 39.51 o 9 0 1 8859.20 8144.94 73.25 o 11 0 1 633.63 620.61 48.99 o 13 0 1 847.21 901.37 44.22 o 15 0 1 719.74 745.71 45.50 o 17 0 1 628.96 769.21 88.46 o -16 1 1 683.25 697.38 68.82 o -14 1 1 772.21 747.87 42.18 o -12 1 1 1642.71 1970.63 57.42 o -10 1 1 4521.04 4588.98 61.49 o -8 1 1 4769.29 4347.19 52.93 o -6 1 1 6899.26 7021.92 68.18 o -4 1 1 5812.02 5093.71 54.90 o -2 1 1 32844.92 37313.51 276.08 o 2 1 1 47247.35 28837.86 649.50 o 4 1 1 7058.64 5222.45 49.25 o 6 1 1 9223.17 8869.63 123.15 o 8 1 1 14493.61 14022.23 107.75 o 10 1 1 1631.18 1581.31 35.92 o 12 1 1 338.44 378.34 30.52 o 14 1 1 474.76 439.82 37.00 o 16 1 1 867.23 1021.51 97.56 o -17 2 1 479.26 495.72 66.22 o -15 2 1 495.43 515.36 58.33 o -13 2 1 1171.25 1137.07 47.58 o -11 2 1 3954.78 3883.92 75.47 o -9 2 1 10070.38 9787.69 84.80 o -7 2 1 4235.51 3865.27 48.28 o -5 2 1 2100.83 2057.69 29.86 o -3 2 1 1479.75 891.83 17.21 o -1 2 1 46127.77 27968.83 257.00 o 1 2 1 33483.71 38719.50 683.86 o 3 2 1 88913.59 96073.59 878.67 o 5 2 1 23021.29 21723.43 213.67 o 7 2 1 21323.60 20513.94 172.72 o 9 2 1 5346.81 4975.17 64.13 o 11 2 1 434.61 543.93 32.59 o 13 2 1 277.97 308.63 31.25 o 15 2 1 871.79 930.20 51.51 o 17 2 1 413.62 409.92 42.11 o -16 3 1 291.43 281.55 52.56 o -14 3 1 364.28 363.18 49.67 o -12 3 1 2597.67 2397.68 60.86 o -10 3 1 9365.87 8259.94 78.75 o -8 3 1 7968.55 7991.64 84.15 o -6 3 1 1647.87 1501.80 28.08 o -4 3 1 5348.91 4703.79 60.30 o -2 3 1 85274.15 92102.30 673.71 o 0 3 1 33596.53 33447.12 299.88 o 2 3 1 1033.96 473.05 10.99 o 4 3 1 30242.89 24886.45 312.09 o 6 3 1 34608.37 32346.80 286.54 o 8 3 1 16556.08 15467.61 141.37 o 10 3 1 888.32 1066.31 173.55 o 12 3 1 963.89 875.39 43.97 o 14 3 1 756.86 775.01 45.32 o 16 3 1 485.37 476.22 64.88 o -17 4 1 133.23 148.43 48.22 o -15 4 1 110.54 40.81 40.81 o -13 4 1 564.22 604.59 56.02 o -11 4 1 8248.59 9120.27 136.93 o -9 4 1 7341.14 7267.64 92.62 o -7 4 1 6528.79 5978.56 74.52 o -5 4 1 6628.74 5802.11 62.49 o -3 4 1 29519.06 24505.58 192.35 o -1 4 1 6539.58 4798.81 82.88 o 1 4 1 6163.37 5600.30 47.50 o 3 4 1 4484.25 3761.78 35.61 o 5 4 1 13728.29 14068.22 124.18 o 7 4 1 21683.25 21396.15 182.55 o 9 4 1 4816.40 4697.81 64.00 o 11 4 1 1515.93 1428.50 51.79 o 13 4 1 800.47 839.64 69.35 o 15 4 1 826.15 800.39 48.20 o 17 4 1 160.72 133.11 35.91 o -16 5 1 85.52 8.18 38.31 o -14 5 1 192.48 182.60 42.64 o -12 5 1 1385.70 1277.07 47.07 o -10 5 1 6069.59 6325.71 80.69 o -8 5 1 6620.84 7315.14 83.00 o -6 5 1 10355.99 9733.22 96.10 o -4 5 1 14610.53 15045.43 156.15 o -2 5 1 22505.79 21140.01 169.13 o 0 5 1 9003.93 7246.73 58.29 o 2 5 1 2568.23 2574.67 29.15 o 4 5 1 6102.78 5258.08 48.10 o 6 5 1 11515.46 11742.57 112.12 o 8 5 1 8097.86 7623.17 86.29 o 10 5 1 2673.79 2701.75 67.35 o 12 5 1 862.66 945.36 47.43 o 14 5 1 1429.33 1398.43 60.70 o 16 5 1 407.62 342.36 78.59 o -13 6 1 1024.42 1115.52 48.29 o -11 6 1 1471.20 1412.49 39.99 o -9 6 1 1897.17 1714.74 39.82 o -7 6 1 8209.56 8009.30 87.87 o -5 6 1 11270.29 11610.24 109.72 o -3 6 1 35477.76 33412.28 406.30 o -1 6 1 8879.29 8500.73 66.46 o 1 6 1 6244.64 6323.98 103.37 o 3 6 1 2102.85 2092.86 28.13 o 5 6 1 10298.64 9626.63 79.06 o 7 6 1 4865.36 4061.26 57.95 o 9 6 1 2568.87 2996.90 52.14 o 11 6 1 1192.87 1296.10 52.19 o 13 6 1 2173.61 2305.55 72.70 o 15 6 1 714.89 662.61 48.68 o -12 7 1 1014.77 1021.10 63.72 o -10 7 1 1636.77 1785.12 43.24 o -8 7 1 475.21 362.32 26.52 o -6 7 1 4891.81 3977.56 55.63 o -4 7 1 21992.11 22667.92 190.25 o -2 7 1 20831.68 19948.32 303.73 o 0 7 1 3426.89 3149.33 51.43 o 2 7 1 4103.97 3734.07 41.02 o 4 7 1 6202.87 5557.06 77.04 o 6 7 1 7766.87 7456.49 84.65 o 8 7 1 1479.92 1546.95 38.03 o 10 7 1 1243.46 1222.84 49.14 o 12 7 1 1629.73 1652.98 61.13 o 14 7 1 1152.47 1207.50 59.82 o 16 7 1 158.93 118.82 36.78 o -13 8 1 661.22 676.88 60.74 o -11 8 1 789.37 783.92 40.90 o -9 8 1 752.15 743.96 38.43 o -7 8 1 1170.06 1163.56 33.10 o -5 8 1 7768.21 7383.19 82.99 o -3 8 1 16646.03 15358.68 138.30 o -1 8 1 14985.15 14732.59 143.96 o 1 8 1 4759.40 4354.68 46.67 o 3 8 1 8027.58 7957.04 72.12 o 5 8 1 6533.72 6975.29 66.64 o 7 8 1 404.75 270.58 19.27 o 9 8 1 727.91 671.16 38.11 o 11 8 1 515.15 566.55 40.01 o 13 8 1 1096.83 1318.49 202.86 o 15 8 1 379.52 365.72 57.18 o -14 9 1 475.36 448.75 57.18 o -12 9 1 769.48 743.10 43.65 o -10 9 1 168.45 201.01 28.25 o -8 9 1 773.94 807.63 45.87 o -6 9 1 2287.18 2798.28 66.53 o -4 9 1 4664.66 4455.55 173.74 o -2 9 1 5531.07 5028.87 71.44 o 0 9 1 8897.50 8076.40 71.28 o 2 9 1 10162.85 10011.01 115.27 o 4 9 1 7153.11 6969.53 68.57 o 6 9 1 2034.68 1843.24 41.46 o 8 9 1 676.60 733.66 30.60 o 10 9 1 223.66 233.33 64.93 o 12 9 1 936.44 1005.38 75.47 o 14 9 1 454.68 501.14 46.81 o -13 10 1 685.56 824.44 68.63 o -11 10 1 767.09 749.31 44.55 o -9 10 1 269.78 299.79 85.28 o -7 10 1 1282.80 1245.19 49.89 o -5 10 1 2445.61 2356.01 144.19 o -3 10 1 982.74 1228.10 44.17 o -1 10 1 1641.89 1652.72 48.23 o 1 10 1 4531.13 4795.12 120.23 o 3 10 1 9322.43 8314.24 79.21 o 5 10 1 6305.54 6489.06 82.55 o 7 10 1 1559.38 1774.14 43.63 o 9 10 1 210.26 225.23 29.08 o 11 10 1 684.59 674.26 45.03 o 13 10 1 429.67 491.39 50.78 o -14 11 1 358.25 461.26 61.22 o -12 11 1 740.73 795.76 101.55 o -10 11 1 736.70 873.68 48.58 o -8 11 1 547.33 620.87 109.97 o -6 11 1 1151.88 1132.97 53.95 o -4 11 1 1601.18 1544.14 53.65 o -2 11 1 423.51 549.00 36.53 o 0 11 1 645.29 588.98 32.98 o 2 11 1 3958.74 3839.38 77.09 o 4 11 1 8481.92 8902.81 102.01 o 6 11 1 1543.35 1468.44 40.88 o 8 11 1 728.56 697.22 32.35 o 10 11 1 738.91 703.40 70.56 o 12 11 1 489.77 549.65 98.90 o 14 11 1 86.17 110.79 37.70 o -13 12 1 265.11 288.58 56.60 o -11 12 1 515.12 683.70 91.30 o -9 12 1 930.63 1054.29 54.20 o -7 12 1 1642.63 1620.63 61.22 o -5 12 1 833.75 824.37 44.52 o -3 12 1 1096.11 975.69 81.29 o -1 12 1 287.17 283.43 28.77 o 1 12 1 1520.09 1756.86 54.59 o 3 12 1 2495.92 2314.44 166.67 o 5 12 1 1476.57 1372.19 49.93 o 7 12 1 1024.83 1048.68 38.70 o 9 12 1 763.95 785.38 46.55 o 11 12 1 735.51 882.54 61.32 o 13 12 1 131.90 130.50 36.17 o -12 13 1 126.94 184.07 38.32 o -10 13 1 436.22 454.85 43.03 o -8 13 1 1080.98 1077.59 82.44 o -6 13 1 2188.67 2412.44 73.89 o -4 13 1 763.29 856.71 46.55 o -2 13 1 332.77 313.19 31.85 o 0 13 1 713.65 832.75 44.22 o 2 13 1 1070.26 944.57 44.21 o 4 13 1 539.25 487.83 53.71 o 6 13 1 1121.58 1173.28 74.98 o 8 13 1 647.41 644.63 57.37 o 10 13 1 684.26 710.38 67.48 o 12 13 1 274.83 276.18 41.69 o -11 14 1 71.55 40.41 32.33 o -9 14 1 434.30 427.20 43.86 o -7 14 1 1172.11 1204.33 59.75 o -5 14 1 1488.94 1476.74 61.56 o -3 14 1 696.69 688.29 42.80 o -1 14 1 513.51 596.39 39.18 o 1 14 1 722.79 597.17 38.51 o 3 14 1 385.09 428.54 51.59 o 5 14 1 206.58 342.00 48.03 o 7 14 1 255.64 266.63 48.51 o 9 14 1 488.18 520.46 57.85 o 11 14 1 352.07 302.25 56.50 o -8 15 1 362.96 407.48 66.42 o -6 15 1 724.70 771.66 86.68 o -4 15 1 857.14 923.76 52.62 o -2 15 1 897.26 914.38 49.58 o 0 15 1 722.87 874.51 64.01 o 2 15 1 493.31 515.07 60.93 o 4 15 1 96.93 66.61 41.97 o 6 15 1 92.67 99.43 39.75 o -7 16 1 146.19 184.66 41.68 o -5 16 1 411.23 443.03 68.58 o -3 16 1 491.57 579.78 45.08 o -1 16 1 864.78 880.52 90.00 o 1 16 1 710.31 767.27 70.08 o 3 16 1 291.76 304.17 56.98 o 5 16 1 75.92 147.56 47.94 o -4 17 1 163.79 157.68 36.21 o -2 17 1 410.71 482.36 59.34 o 0 17 1 637.90 689.20 72.48 o 2 17 1 496.89 524.79 65.84 o 4 17 1 122.95 146.50 50.63 o 2 0 2 8187.07 13909.69 132.36 o 4 0 2 211.73 188.76 11.75 o 6 0 2 2167.71 2571.15 39.65 o 8 0 2 2608.31 2508.67 53.50 o 10 0 2 1290.74 1412.90 34.41 o 12 0 2 209.19 229.91 26.60 o 14 0 2 63.13 58.95 54.58 o 16 0 2 94.90 130.87 32.10 o -17 1 2 149.18 140.34 50.73 o -15 1 2 133.05 113.92 29.23 o -13 1 2 400.23 389.10 31.93 o -11 1 2 873.80 784.93 37.72 o -9 1 2 2264.02 2464.26 47.76 o -7 1 2 2010.92 1927.55 30.79 o -5 1 2 337.16 425.71 14.46 o -3 1 2 5023.77 7832.96 66.48 o -1 1 2 7549.61 7150.66 102.71 o 1 1 2 7973.51 7540.85 77.49 o 3 1 2 34359.03 42773.01 346.25 o 5 1 2 7434.79 9722.46 85.58 o 7 1 2 4923.66 5590.15 59.86 o 9 1 2 1836.63 1826.39 36.23 o 11 1 2 212.88 195.20 27.63 o 13 1 2 126.29 149.86 25.86 o 15 1 2 42.52 37.37 25.84 o 17 1 2 46.37 25.35 30.24 o -16 2 2 106.93 56.98 44.76 o -14 2 2 460.36 474.35 52.80 o -12 2 2 334.80 337.71 29.46 o -10 2 2 947.34 774.34 34.94 o -8 2 2 1772.31 1568.44 30.82 o -6 2 2 496.64 618.46 18.08 o -4 2 2 6823.26 6915.38 64.04 o -2 2 2 39192.23 45769.16 413.34 o 0 2 2 7734.99 13650.77 107.27 o 2 2 2 39523.57 47301.04 429.99 o 4 2 2 35605.32 43569.41 452.22 o 6 2 2 5974.48 5961.57 79.65 o 8 2 2 4608.77 5090.13 77.17 o 10 2 2 1208.61 1227.53 35.27 o 12 2 2 470.80 467.56 33.11 o 14 2 2 162.65 109.27 27.68 o 16 2 2 107.23 55.21 30.72 o -17 3 2 116.79 95.68 49.19 o -15 3 2 411.04 425.84 56.21 o -13 3 2 1083.56 1067.44 46.14 o -11 3 2 373.48 410.22 23.50 o -9 3 2 1720.23 1943.65 53.95 o -7 3 2 971.91 1081.90 25.76 o -5 3 2 1517.84 2012.98 32.93 o -3 3 2 5462.43 5168.08 52.36 o -1 3 2 34277.98 44327.99 403.18 o 1 3 2 4769.96 7726.00 67.36 o 3 3 2 5088.37 4643.94 109.06 o 5 3 2 4146.75 4800.42 66.47 o 7 3 2 5414.32 5445.93 77.95 o 9 3 2 1241.35 1254.28 32.58 o 11 3 2 1844.23 1833.64 127.20 o 13 3 2 139.54 104.68 24.20 o 15 3 2 261.11 190.20 51.83 o 17 3 2 73.10 88.58 31.92 o -16 4 2 153.05 123.88 45.72 o -14 4 2 364.88 323.62 48.71 o -12 4 2 1055.69 867.52 88.41 o -10 4 2 929.78 910.88 30.26 o -8 4 2 2772.68 3085.48 47.18 o -6 4 2 608.96 670.49 21.30 o -4 4 2 545.16 887.57 20.85 o -2 4 2 35527.35 43032.27 397.51 o 0 4 2 241.11 208.44 8.65 o 2 4 2 6983.79 7142.57 65.99 o 4 4 2 453.20 755.44 25.81 o 6 4 2 229.83 221.51 16.81 o 8 4 2 1299.50 1504.03 34.98 o 10 4 2 994.58 974.55 39.58 o 12 4 2 206.62 228.56 28.98 o 14 4 2 472.38 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