#------------------------------------------------------------------------------ #$Date: 2020-09-25 08:58:59 +0300 (Fri, 25 Sep 2020) $ #$Revision: 256763 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108673.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_2108673 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.9660 _cell_length_b 8.9660 _cell_length_c 15.4620 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7385 _cod_data_source_file yb5027IIsup6.hkl _cod_data_source_block II _shelx_title ' imidhypo11_a.res in P4(3)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.93 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -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 1 0 781.65 742.87 6.21 o 0 2 0 5972.80 5597.08 36.11 o 1 2 0 1266.70 1240.16 7.18 o 2 2 0 512.77 701.62 7.54 o 1 3 0 857.89 858.88 6.00 o 2 3 0 12.05 21.88 1.61 o 3 3 0 1902.76 2018.30 17.08 o 0 4 0 1909.14 2033.59 20.58 o 1 4 0 4210.45 4270.75 25.89 o 2 4 0 974.22 1082.37 8.00 o 3 4 0 564.97 570.55 6.05 o 4 4 0 1795.19 1871.75 19.70 o 1 5 0 5.64 6.01 1.60 o 2 5 0 2733.09 2820.32 18.99 o 3 5 0 16.22 20.87 2.09 o 4 5 0 4138.87 4103.63 38.47 o 5 5 0 116.91 124.39 5.87 o 0 6 0 636.78 619.91 13.23 o 1 6 0 277.40 327.90 5.14 o 2 6 0 356.47 377.88 5.41 o 3 6 0 189.27 203.74 4.78 o 4 6 0 908.98 902.59 10.01 o 5 6 0 469.05 467.28 8.92 o 6 6 0 3208.93 3084.45 55.94 o 1 7 0 77.99 77.51 4.07 o 2 7 0 526.55 560.97 9.30 o 3 7 0 428.96 391.77 7.24 o 4 7 0 601.21 612.77 10.78 o 5 7 0 32.27 31.68 3.87 o 6 7 0 65.73 64.82 5.18 o 7 7 0 30.11 13.54 5.77 o 0 8 0 1199.77 1155.58 26.03 o 1 8 0 2399.68 2304.78 29.47 o 2 8 0 6.62 9.26 4.41 o 3 8 0 260.45 244.47 8.32 o 4 8 0 950.17 939.10 16.50 o 5 8 0 55.18 45.13 6.39 o 6 8 0 836.48 825.64 17.90 o 7 8 0 259.72 259.33 11.24 o 8 8 0 355.07 413.01 36.11 o 1 9 0 109.62 131.50 9.15 o 2 9 0 206.90 230.75 11.31 o 3 9 0 102.74 93.81 8.24 o 4 9 0 241.28 225.48 11.14 o 5 9 0 1.97 -2.54 6.61 o 6 9 0 15.39 6.22 5.76 o 7 9 0 5.95 -2.45 20.81 o 8 9 0 93.09 93.45 21.33 o 0 10 0 31.61 42.51 12.72 o 1 10 0 145.02 138.00 9.72 o 2 10 0 440.99 424.37 15.49 o 3 10 0 5.87 11.86 9.18 o 4 10 0 152.40 159.22 10.59 o 5 10 0 531.00 517.60 17.42 o 6 10 0 352.55 333.02 16.83 o 1 11 0 27.75 18.20 6.85 o 2 11 0 260.78 272.20 13.72 o 3 11 0 11.28 -7.17 10.62 o 4 11 0 89.64 100.72 23.30 o 0 1 1 3740.30 4014.59 17.20 o 1 1 1 316.43 278.84 2.96 o -1 2 1 14501.85 13852.35 56.79 o 0 2 1 3128.71 3093.92 15.95 o 1 2 1 14510.13 13915.88 53.81 o 2 2 1 1227.67 1105.76 6.68 o -2 3 1 1040.86 1140.31 7.06 o -1 3 1 757.65 775.55 8.51 o 0 3 1 711.08 631.38 5.99 o 1 3 1 759.30 778.91 5.31 o 2 3 1 1016.46 1117.37 7.73 o 3 3 1 924.77 899.97 6.93 o -3 4 1 1198.47 1251.71 9.29 o -2 4 1 634.03 616.90 5.88 o -1 4 1 620.08 663.56 5.92 o 0 4 1 430.18 437.64 5.56 o 1 4 1 614.44 660.19 5.68 o 2 4 1 657.58 637.60 5.64 o 3 4 1 1194.67 1259.93 9.30 o 4 4 1 1855.25 1865.76 13.34 o -4 5 1 545.12 518.93 7.89 o -3 5 1 591.28 599.34 8.27 o -2 5 1 229.12 226.68 4.15 o -1 5 1 1794.41 1967.59 18.56 o 0 5 1 2435.02 2491.36 19.62 o 1 5 1 1803.43 1941.08 16.91 o 2 5 1 221.98 220.04 3.87 o 3 5 1 589.40 602.94 6.87 o 4 5 1 535.18 498.70 7.79 o 5 5 1 661.89 625.99 11.26 o -5 6 1 1136.71 1150.93 15.75 o -4 6 1 2040.91 2048.89 17.66 o -3 6 1 723.21 717.74 8.83 o -2 6 1 1016.98 1017.48 10.79 o -1 6 1 552.71 535.75 7.56 o 0 6 1 341.66 355.84 5.90 o 1 6 1 557.22 553.75 7.39 o 2 6 1 1027.05 1022.24 11.01 o 3 6 1 713.34 705.37 8.46 o 4 6 1 2045.82 2044.16 16.96 o 5 6 1 1160.40 1167.66 14.08 o 6 6 1 952.10 958.41 15.52 o -6 7 1 353.42 337.78 9.61 o -5 7 1 154.18 162.40 6.34 o -4 7 1 827.67 832.13 17.12 o -3 7 1 807.35 788.60 11.87 o -2 7 1 184.90 171.86 4.97 o -1 7 1 91.96 77.77 4.12 o 0 7 1 48.02 43.19 2.71 o 1 7 1 90.01 73.81 4.43 o 2 7 1 180.87 182.36 5.38 o 3 7 1 796.14 768.92 13.32 o 4 7 1 839.01 845.96 12.26 o 5 7 1 158.83 162.83 7.54 o 6 7 1 370.48 362.03 8.99 o 7 7 1 9.40 11.36 4.49 o -7 8 1 861.15 904.73 24.67 o -6 8 1 74.86 81.47 7.64 o -5 8 1 991.53 1008.76 17.76 o -4 8 1 413.81 424.88 11.44 o -3 8 1 6.28 12.84 4.33 o -2 8 1 307.05 303.33 9.18 o -1 8 1 293.56 278.99 9.68 o 0 8 1 304.82 284.76 9.00 o 1 8 1 286.24 270.94 9.25 o 2 8 1 311.98 295.81 9.81 o 3 8 1 8.45 7.80 4.36 o 4 8 1 412.57 418.47 12.16 o 5 8 1 992.31 997.10 19.43 o 6 8 1 72.93 65.91 6.47 o 7 8 1 860.28 871.75 19.94 o 8 8 1 3.28 12.09 8.24 o -8 9 1 228.52 261.46 20.56 o -7 9 1 57.57 63.39 16.64 o -6 9 1 406.09 392.98 15.44 o -5 9 1 15.87 26.51 5.86 o -4 9 1 140.46 145.73 8.43 o -3 9 1 601.63 612.77 17.41 o -2 9 1 96.80 94.59 8.04 o -1 9 1 123.64 104.34 8.55 o 0 9 1 126.54 128.08 8.93 o 1 9 1 125.29 123.76 8.80 o 2 9 1 93.31 85.76 7.81 o 3 9 1 598.06 595.53 17.17 o 4 9 1 138.27 159.17 9.86 o 5 9 1 17.47 12.16 6.06 o 6 9 1 399.46 403.00 22.68 o 7 9 1 58.04 70.92 10.93 o 8 9 1 227.79 264.41 21.88 o -6 10 1 86.70 69.51 9.43 o -5 10 1 32.03 30.10 6.91 o -4 10 1 392.76 392.41 15.29 o -3 10 1 97.53 112.04 10.22 o -2 10 1 436.68 437.08 15.79 o -1 10 1 118.15 102.83 9.02 o 0 10 1 514.63 479.51 16.49 o 1 10 1 118.74 118.28 9.53 o 2 10 1 439.63 433.47 15.60 o 3 10 1 99.36 98.71 10.43 o 4 10 1 391.85 396.35 15.56 o 5 10 1 33.10 33.81 10.59 o 6 10 1 89.07 109.07 14.02 o -5 11 1 68.94 46.77 18.23 o -4 11 1 11.27 5.19 15.44 o -3 11 1 74.19 36.97 10.78 o -2 11 1 308.02 324.61 14.88 o -1 11 1 18.49 23.08 9.52 o 0 11 1 363.87 378.69 15.80 o 1 11 1 17.58 41.56 8.05 o 2 11 1 309.60 323.61 14.67 o 3 11 1 70.33 46.39 11.13 o 4 11 1 11.61 24.88 17.25 o 0 1 2 239.67 234.25 2.64 o 1 1 2 2566.57 2601.05 12.64 o -1 2 2 41.60 38.19 1.58 o 0 2 2 13450.63 13266.97 53.25 o 1 2 2 41.30 35.89 1.44 o 2 2 2 753.04 819.66 5.82 o -2 3 2 641.68 598.90 5.94 o -1 3 2 3638.91 3741.52 20.06 o 0 3 2 3083.39 3180.40 15.69 o 1 3 2 3596.82 3718.00 17.62 o 2 3 2 656.18 610.52 5.01 o 3 3 2 7.05 13.05 1.53 o -3 4 2 680.42 663.26 6.28 o -2 4 2 292.87 267.46 3.75 o -1 4 2 546.24 588.43 5.77 o 0 4 2 2828.76 3177.98 16.86 o 1 4 2 569.10 602.92 5.15 o 2 4 2 287.71 265.54 3.77 o 3 4 2 697.58 674.01 6.43 o 4 4 2 245.11 256.57 4.83 o -4 5 2 542.08 518.39 8.07 o -3 5 2 222.61 248.57 4.49 o -2 5 2 111.76 103.92 3.07 o -1 5 2 89.49 83.38 2.39 o 0 5 2 2331.50 2476.99 17.59 o 1 5 2 87.52 83.97 2.31 o 2 5 2 114.69 106.17 2.78 o 3 5 2 226.05 252.99 4.30 o 4 5 2 538.24 509.33 8.36 o 5 5 2 172.69 154.10 5.02 o -5 6 2 522.44 534.64 10.61 o -4 6 2 57.90 51.34 3.11 o -3 6 2 221.63 227.25 4.33 o -2 6 2 1258.41 1184.07 10.92 o -1 6 2 389.22 372.37 6.29 o 0 6 2 582.60 544.79 6.98 o 1 6 2 389.11 357.23 7.76 o 2 6 2 1253.99 1187.83 9.85 o 3 6 2 223.96 231.30 4.43 o 4 6 2 62.10 51.54 3.17 o 5 6 2 517.28 537.15 9.05 o 6 6 2 11.12 15.34 3.82 o -6 7 2 183.36 191.56 7.59 o -5 7 2 734.76 748.62 13.06 o -4 7 2 1406.89 1380.46 22.98 o -3 7 2 181.24 176.62 6.59 o -2 7 2 652.92 628.47 11.33 o -1 7 2 704.93 712.55 10.42 o 0 7 2 86.53 103.80 4.56 o 1 7 2 706.85 693.82 9.69 o 2 7 2 660.33 639.17 11.35 o 3 7 2 182.95 176.46 4.45 o 4 7 2 1407.25 1406.81 16.38 o 5 7 2 721.05 755.07 14.11 o 6 7 2 181.46 174.88 7.11 o 7 7 2 936.04 923.47 20.77 o -7 8 2 9.55 28.38 7.33 o -6 8 2 99.48 82.55 7.37 o -5 8 2 330.69 346.84 11.28 o -4 8 2 91.27 97.66 6.33 o -3 8 2 614.99 609.83 13.34 o -2 8 2 1394.64 1433.95 20.77 o -1 8 2 165.36 165.31 9.19 o 0 8 2 395.91 368.03 12.91 o 1 8 2 164.53 177.14 9.69 o 2 8 2 1383.51 1376.80 21.45 o 3 8 2 624.06 613.43 14.22 o 4 8 2 86.78 82.92 6.46 o 5 8 2 319.46 309.75 11.04 o 6 8 2 98.96 87.59 6.86 o 7 8 2 9.18 2.21 5.51 o 8 8 2 23.96 27.83 9.46 o -7 9 2 319.92 348.24 19.62 o -6 9 2 91.38 95.08 8.10 o -5 9 2 389.63 402.12 13.23 o -4 9 2 299.72 296.91 11.42 o -3 9 2 22.62 18.20 5.46 o -2 9 2 227.51 218.81 10.83 o -1 9 2 128.04 133.94 9.41 o 0 9 2 23.55 24.09 6.48 o 1 9 2 126.02 121.62 9.01 o 2 9 2 231.64 214.49 11.01 o 3 9 2 22.56 15.75 5.75 o 4 9 2 302.27 290.45 12.48 o 5 9 2 401.90 416.02 14.90 o 6 9 2 95.89 90.98 8.29 o 7 9 2 324.34 291.26 23.17 o 8 9 2 166.51 218.11 27.33 o -6 10 2 100.08 80.56 11.83 o -5 10 2 33.24 36.83 7.39 o -4 10 2 185.04 189.71 21.80 o -3 10 2 227.68 239.35 12.40 o -2 10 2 379.16 399.16 18.17 o -1 10 2 3.80 6.73 6.42 o 0 10 2 263.99 303.22 13.48 o 1 10 2 2.73 2.09 6.73 o 2 10 2 384.30 385.97 15.06 o 3 10 2 231.21 248.95 12.46 o 4 10 2 185.41 178.72 11.24 o 5 10 2 32.60 43.53 7.36 o 6 10 2 97.51 94.56 9.52 o -5 11 2 51.63 55.09 18.28 o -4 11 2 384.11 388.18 37.68 o -3 11 2 95.49 110.48 23.52 o -2 11 2 91.03 116.91 12.50 o -1 11 2 76.69 83.19 9.17 o 0 11 2 214.75 236.35 12.95 o 1 11 2 75.70 54.37 10.72 o 2 11 2 90.47 84.53 10.13 o 3 11 2 93.10 118.40 24.28 o 0 1 3 5294.02 5208.86 22.49 o 1 1 3 6090.19 6386.83 29.30 o -1 2 3 464.31 490.39 4.15 o 0 2 3 2131.85 2081.45 11.28 o 1 2 3 464.12 494.30 4.16 o 2 2 3 2356.82 2438.53 17.40 o -2 3 3 893.30 969.95 7.21 o -1 3 3 66.20 69.57 2.22 o 0 3 3 2361.39 2296.27 13.30 o 1 3 3 76.78 81.15 1.99 o 2 3 3 893.78 986.71 6.63 o 3 3 3 121.75 135.99 2.83 o -3 4 3 102.02 102.30 2.78 o -2 4 3 183.54 186.47 3.35 o -1 4 3 2009.61 2060.77 12.68 o 0 4 3 1147.17 1231.37 8.77 o 1 4 3 1963.77 2002.97 13.98 o 2 4 3 174.69 179.30 3.11 o 3 4 3 105.56 102.77 2.79 o 4 4 3 126.05 107.82 3.59 o -4 5 3 309.00 325.41 5.87 o -3 5 3 1523.19 1473.55 12.40 o -2 5 3 1483.14 1599.79 14.16 o -1 5 3 1091.14 1111.67 11.09 o 0 5 3 23.72 26.27 2.11 o 1 5 3 1075.84 1077.20 11.42 o 2 5 3 1520.24 1612.00 13.80 o 3 5 3 1536.04 1487.49 12.72 o 4 5 3 302.45 318.43 5.42 o 5 5 3 431.20 442.83 8.18 o -5 6 3 283.88 280.71 8.26 o -4 6 3 941.62 937.47 10.63 o -3 6 3 2018.93 1997.72 16.91 o -2 6 3 91.06 81.69 4.40 o -1 6 3 2270.65 2239.80 27.13 o 0 6 3 283.94 250.82 4.29 o 1 6 3 2251.72 2217.32 21.04 o 2 6 3 91.37 81.96 3.11 o 3 6 3 2029.29 2008.53 17.42 o 4 6 3 935.72 904.31 12.63 o 5 6 3 284.29 283.13 6.82 o 6 6 3 419.98 419.43 8.74 o -6 7 3 249.89 246.62 8.06 o -5 7 3 209.51 205.05 7.26 o -4 7 3 32.32 25.70 3.69 o -3 7 3 1544.40 1529.46 20.74 o -2 7 3 1255.54 1278.75 14.28 o -1 7 3 17.29 11.61 4.60 o 0 7 3 2164.37 2112.34 22.43 o 1 7 3 15.65 15.07 2.38 o 2 7 3 1260.84 1234.58 16.07 o 3 7 3 1543.12 1551.38 16.24 o 4 7 3 30.47 30.57 3.18 o 5 7 3 213.92 200.91 6.54 o 6 7 3 253.56 259.23 8.41 o 7 7 3 108.62 114.04 6.73 o -7 8 3 74.45 74.87 8.14 o -6 8 3 47.61 43.93 6.30 o -5 8 3 83.17 79.46 6.64 o -4 8 3 331.49 306.45 10.69 o -3 8 3 175.74 171.36 7.80 o -2 8 3 69.12 66.05 5.58 o -1 8 3 410.31 392.16 13.27 o 0 8 3 36.56 28.37 5.92 o 1 8 3 421.36 396.38 13.34 o 2 8 3 67.47 50.79 6.32 o 3 8 3 170.86 174.57 9.51 o 4 8 3 334.12 323.09 12.39 o 5 8 3 83.09 84.48 6.70 o 6 8 3 48.21 54.54 6.38 o 7 8 3 75.41 66.88 9.75 o 8 8 3 174.43 174.29 17.55 o -7 9 3 88.08 119.62 16.23 o -6 9 3 209.00 209.29 12.41 o -5 9 3 180.68 175.54 9.45 o -4 9 3 56.16 57.44 6.71 o -3 9 3 337.61 338.07 10.89 o -2 9 3 187.89 209.87 8.75 o -1 9 3 76.27 76.92 7.81 o 0 9 3 306.92 309.85 12.87 o 1 9 3 81.74 81.26 8.13 o 2 9 3 197.44 219.08 11.18 o 3 9 3 326.02 308.49 12.84 o 4 9 3 56.34 57.34 7.09 o 5 9 3 189.35 180.25 10.70 o 6 9 3 207.84 197.73 14.14 o 7 9 3 88.35 113.16 10.89 o -6 10 3 7.56 17.88 8.40 o -5 10 3 201.02 194.11 15.55 o -4 10 3 62.82 48.94 7.66 o -3 10 3 186.46 167.96 10.86 o -2 10 3 291.58 276.94 12.88 o -1 10 3 389.69 394.38 15.32 o 0 10 3 77.91 91.76 8.94 o 1 10 3 394.82 416.10 15.44 o 2 10 3 285.27 276.52 13.27 o 3 10 3 182.28 169.12 10.73 o 4 10 3 61.08 78.34 8.71 o 5 10 3 203.88 176.16 10.96 o 6 10 3 7.32 9.88 7.42 o -4 11 3 22.18 24.01 17.60 o -3 11 3 841.18 873.72 54.75 o -2 11 3 62.60 66.59 14.28 o -1 11 3 293.37 321.90 14.82 o 0 11 3 177.80 168.05 11.52 o 1 11 3 287.66 337.81 15.28 o 2 11 3 62.61 85.68 10.45 o 0 0 4 32375.87 32888.93 293.67 o 0 1 4 3118.08 3278.65 16.66 o 1 1 4 185.69 192.74 2.94 o -1 2 4 2830.85 2901.26 14.91 o 0 2 4 35.37 39.38 1.87 o 1 2 4 2828.24 2915.52 15.25 o 2 2 4 24.52 17.33 1.68 o -2 3 4 2184.58 2168.86 12.83 o -1 3 4 1600.21 1711.20 10.84 o 0 3 4 959.70 860.17 7.10 o 1 3 4 1628.72 1745.29 9.50 o 2 3 4 2186.41 2168.81 11.71 o 3 3 4 1093.90 1100.63 9.29 o -3 4 4 97.11 102.07 2.87 o -2 4 4 287.79 297.94 4.82 o -1 4 4 834.68 777.86 7.83 o 0 4 4 59.83 45.97 2.08 o 1 4 4 847.12 798.71 7.04 o 2 4 4 288.08 301.48 3.92 o 3 4 4 94.46 95.90 2.94 o 4 4 4 599.25 633.14 7.85 o -4 5 4 197.82 190.21 4.89 o -3 5 4 571.74 561.16 7.16 o -2 5 4 1235.62 1213.97 11.71 o -1 5 4 4655.20 4593.50 50.61 o 0 5 4 67.57 48.19 2.64 o 1 5 4 4660.87 4550.82 25.68 o 2 5 4 1211.25 1187.86 11.48 o 3 5 4 568.29 554.86 6.88 o 4 5 4 186.07 182.74 5.03 o 5 5 4 164.69 160.99 4.86 o -5 6 4 1145.94 1101.25 20.91 o -4 6 4 204.45 188.06 5.71 o -3 6 4 1674.82 1690.14 15.79 o -2 6 4 3.89 6.87 3.05 o -1 6 4 645.14 621.04 9.05 o 0 6 4 232.17 235.92 4.80 o 1 6 4 640.00 607.31 8.24 o 2 6 4 3.96 9.04 2.24 o 3 6 4 1675.65 1650.31 15.25 o 4 6 4 205.12 181.96 6.86 o 5 6 4 1153.83 1149.34 14.60 o 6 6 4 283.48 267.60 7.19 o -6 7 4 34.62 40.80 4.56 o -5 7 4 391.16 373.71 12.21 o -4 7 4 2.79 6.37 3.53 o -3 7 4 946.82 941.68 12.70 o -2 7 4 438.13 431.71 9.11 o -1 7 4 3467.92 3419.62 40.08 o 0 7 4 34.96 37.68 2.07 o 1 7 4 3481.15 3462.51 32.27 o 2 7 4 438.38 448.67 7.36 o 3 7 4 972.06 989.72 13.54 o 4 7 4 2.84 4.98 3.82 o 5 7 4 390.00 399.79 9.75 o 6 7 4 34.53 36.84 4.53 o 7 7 4 68.42 65.26 6.89 o -7 8 4 87.98 91.37 8.63 o -6 8 4 10.24 12.51 4.87 o -5 8 4 181.99 173.99 8.87 o -4 8 4 3.75 5.12 4.83 o -3 8 4 92.58 93.38 6.40 o -2 8 4 58.72 68.97 5.85 o -1 8 4 333.85 331.36 11.11 o 0 8 4 81.38 73.11 7.39 o 1 8 4 326.46 320.05 13.02 o 2 8 4 57.95 59.88 7.20 o 3 8 4 89.11 76.93 7.25 o 4 8 4 3.44 4.06 5.58 o 5 8 4 180.88 159.11 9.43 o 6 8 4 10.32 3.52 5.63 o 7 8 4 87.88 82.04 13.87 o 8 8 4 27.86 43.89 12.38 o -7 9 4 19.05 25.82 21.37 o -6 9 4 365.33 381.27 17.51 o -5 9 4 20.30 24.40 5.86 o -4 9 4 237.97 242.32 9.84 o -3 9 4 21.51 20.74 5.18 o -2 9 4 120.13 146.70 7.81 o -1 9 4 842.82 841.29 20.87 o 0 9 4 238.30 241.90 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