#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/23/2222327.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_2222327_Fobs loop_ _publ_author_name 'McAdam, C. John' 'Hanton, Lyall R.' 'Moratti, Stephen C.' 'Simpson, Jim' _publ_section_title ; 1,4-Bis(iodomethyl)benzene ; _journal_coeditor_code HB2998 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1573 _journal_page_last o1574 _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 99.808 _cell_angle_gamma 90.000 _cell_length_a 9.0978 _cell_length_b 4.5982 _cell_length_c 11.2793 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.6454 _[local]_cod_data_source_file hb2998Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jm614 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.47 _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 2 0 0 27.77 52.84 2.80 o 3 0 0 10661.65 11172.24 133.79 o 4 0 0 22214.13 21734.83 532.98 o 5 0 0 12191.45 12825.17 180.31 o 6 0 0 494.32 552.71 13.82 o 7 0 0 1498.78 1610.47 29.69 o 8 0 0 12665.25 12761.83 227.14 o 9 0 0 4750.07 4916.12 94.63 o 10 0 0 418.04 460.20 16.69 o 11 0 0 471.01 442.58 20.40 o 12 0 0 2745.59 2746.00 53.21 o 13 0 0 1930.24 1949.57 41.76 o 1 1 0 6949.42 7095.28 71.08 o 2 1 0 6558.72 6613.17 65.98 o 3 1 0 2564.43 2625.92 28.81 o 4 1 0 95.49 108.77 5.52 o 5 1 0 1384.96 1450.41 20.16 o 6 1 0 2016.63 2034.46 26.50 o 7 1 0 3013.65 2999.54 43.76 o 8 1 0 84.38 89.43 5.21 o 9 1 0 402.28 421.41 10.99 o 10 1 0 1171.55 1179.09 20.36 o 11 1 0 584.94 595.97 13.50 o 12 1 0 114.24 126.00 7.97 o 13 1 0 81.32 85.09 9.08 o 0 2 0 5460.94 5505.52 56.50 o 1 2 0 4225.69 4290.62 33.09 o 2 2 0 0.10 0.95 0.61 o 3 2 0 1004.08 969.23 12.80 o 4 2 0 6789.47 7013.69 88.20 o 5 2 0 2312.08 2252.43 36.09 o 6 2 0 111.76 124.66 4.80 o 7 2 0 766.14 739.69 13.73 o 8 2 0 1635.88 1623.27 26.68 o 9 2 0 1439.18 1399.43 24.47 o 10 2 0 97.89 105.50 7.51 o 11 2 0 46.57 43.46 7.26 o 12 2 0 773.36 752.37 24.04 o 13 2 0 593.88 610.90 28.79 o 1 3 0 5930.86 6025.79 61.83 o 2 3 0 14252.04 14192.78 158.41 o 3 3 0 7928.04 7797.87 90.52 o 4 3 0 152.12 150.74 5.09 o 5 3 0 2960.27 2951.15 42.19 o 6 3 0 8244.55 8178.74 114.60 o 7 3 0 4460.60 4438.48 56.15 o 8 3 0 353.33 344.80 10.54 o 9 3 0 789.21 806.05 18.23 o 10 3 0 2830.78 2735.67 50.64 o 11 3 0 2406.83 2480.61 52.98 o 12 3 0 259.15 261.89 28.94 o 0 4 0 1747.94 1765.01 32.87 o 1 4 0 750.90 738.79 11.68 o 2 4 0 3.34 6.31 2.90 o 3 4 0 504.54 502.15 11.31 o 4 4 0 1288.43 1289.44 22.63 o 5 4 0 584.36 569.05 14.19 o 6 4 0 55.92 59.43 4.96 o 7 4 0 217.79 212.67 8.29 o 8 4 0 684.66 668.20 17.04 o 9 4 0 317.75 305.21 14.31 o 10 4 0 43.50 43.84 7.75 o 1 5 0 386.49 383.10 10.89 o 2 5 0 2522.40 2553.55 39.88 o 3 5 0 848.37 816.94 17.10 o 4 5 0 16.62 17.16 3.35 o 5 5 0 243.48 247.28 9.12 o 6 5 0 1693.40 1663.48 30.62 o 7 5 0 447.52 453.01 13.87 o 8 5 0 51.09 55.36 7.50 o 0 6 0 1883.13 1963.91 49.79 o 1 6 0 1863.99 1833.26 47.39 o 2 6 0 17.04 24.77 4.93 o 3 6 0 981.95 994.11 21.16 o 4 6 0 2396.70 2424.70 40.97 o 5 6 0 1440.37 1500.74 33.24 o 6 6 0 65.21 64.29 8.02 o 7 6 0 606.43 645.92 35.04 o 1 7 0 62.21 79.09 16.70 o -13 1 1 1036.41 1039.17 25.96 o -12 1 1 97.03 107.00 9.89 o -11 1 1 1600.83 1614.94 25.97 o -10 1 1 4221.63 4232.62 55.30 o -9 1 1 2988.11 3066.24 41.80 o -8 1 1 769.80 794.73 14.52 o -7 1 1 3037.90 3081.81 47.78 o -6 1 1 8902.61 9059.70 111.38 o -5 1 1 10396.50 10471.32 121.20 o -4 1 1 4364.04 4648.75 49.76 o -3 1 1 4623.36 4905.88 58.66 o -2 1 1 23879.43 23177.12 210.52 o -1 1 1 14294.55 14012.00 145.95 o 0 1 1 10563.85 10732.11 70.99 o 1 1 1 2526.17 2718.32 20.94 o 2 1 1 14852.66 14703.17 126.33 o 3 1 1 15148.42 14973.88 161.54 o 4 1 1 8021.89 8463.52 94.28 o 5 1 1 201.65 238.25 5.19 o 6 1 1 6982.33 6915.45 78.96 o 7 1 1 6308.15 6212.04 82.60 o 8 1 1 3622.67 3624.14 51.24 o 9 1 1 5.71 6.79 2.54 o 10 1 1 1714.70 1736.82 29.37 o 11 1 1 2259.95 2279.11 34.05 o 12 1 1 1611.76 1624.09 27.01 o 13 1 1 59.33 66.06 7.08 o -13 2 1 488.93 515.43 20.48 o -12 2 1 2117.10 2189.31 50.25 o -11 2 1 1806.71 1850.09 34.31 o -10 2 1 45.75 45.42 5.09 o -9 2 1 1361.82 1341.79 21.71 o -8 2 1 4782.52 4665.53 58.67 o -7 2 1 4841.46 4767.51 59.05 o -6 2 1 713.82 754.60 12.41 o -5 2 1 1253.26 1255.08 17.59 o -4 2 1 10920.89 11004.83 124.21 o -3 2 1 14044.13 14050.13 173.60 o -2 2 1 1753.82 1717.40 16.27 o -1 2 1 1530.44 1567.71 13.82 o 0 2 1 13911.98 14225.15 114.55 o 1 2 1 11757.39 11820.47 102.80 o 2 2 1 4102.51 4184.28 45.70 o 3 2 1 72.10 68.53 2.56 o 4 2 1 6946.33 6940.83 84.68 o 5 2 1 10864.04 11037.41 133.83 o 6 2 1 2382.10 2441.74 34.54 o 7 2 1 2.44 5.03 2.12 o 8 2 1 2917.94 2842.76 45.59 o 9 2 1 3037.47 2993.10 55.15 o 10 2 1 1555.07 1573.01 26.79 o 11 2 1 75.32 79.75 7.68 o 12 2 1 589.16 569.62 18.49 o -12 3 1 1.03 6.80 7.55 o -11 3 1 9.06 11.27 4.78 o -10 3 1 2.54 2.16 3.59 o -9 3 1 107.85 100.01 6.92 o -8 3 1 2.35 -0.56 2.25 o -7 3 1 0.55 5.81 2.20 o -6 3 1 241.62 232.59 6.11 o -5 3 1 2.09 10.35 2.28 o -4 3 1 0.76 0.60 0.99 o -3 3 1 8.90 12.71 1.53 o -2 3 1 3.12 5.34 1.31 o -1 3 1 250.20 265.61 5.13 o 0 3 1 10.50 8.15 1.01 o 1 3 1 52.04 62.12 2.38 o 2 3 1 513.28 522.56 9.83 o 3 3 1 7.92 6.78 1.56 o 4 3 1 0.27 5.31 1.55 o 5 3 1 4.59 5.12 1.92 o 6 3 1 3.57 6.03 2.91 o 7 3 1 42.32 46.13 8.29 o 8 3 1 15.35 19.05 4.07 o 9 3 1 34.46 34.67 4.50 o 10 3 1 75.34 77.60 7.45 o 11 3 1 14.27 12.55 5.28 o -11 4 1 844.84 868.49 45.01 o -10 4 1 176.52 176.40 12.22 o -9 4 1 873.59 881.28 24.68 o -8 4 1 3194.86 3148.35 46.58 o -7 4 1 2756.53 2781.42 44.80 o -6 4 1 567.47 560.76 14.28 o -5 4 1 1603.38 1577.53 25.67 o -4 4 1 4927.98 4827.37 64.07 o -3 4 1 3909.75 3862.76 47.76 o -2 4 1 2395.91 2395.90 31.34 o -1 4 1 804.32 829.88 12.60 o 0 4 1 5655.18 5704.81 65.48 o 1 4 1 7106.42 7155.40 87.70 o 2 4 1 2292.08 2261.41 34.55 o 3 4 1 304.50 311.88 8.50 o 4 4 1 4219.17 4120.33 59.62 o 5 4 1 3053.67 3074.41 46.90 o 6 4 1 2666.59 2577.73 41.41 o 7 4 1 10.29 19.12 6.19 o 8 4 1 1275.16 1282.80 33.22 o 9 4 1 2485.34 2470.53 44.36 o 10 4 1 1076.93 1045.80 35.90 o -10 5 1 803.71 809.94 43.93 o -9 5 1 1243.34 1330.29 51.67 o -8 5 1 54.16 52.25 7.38 o -7 5 1 324.09 335.79 13.71 o -6 5 1 2496.65 2486.77 41.39 o -5 5 1 1608.91 1604.42 28.84 o -4 5 1 349.52 364.38 10.60 o -3 5 1 446.60 439.36 11.48 o -2 5 1 1806.24 1838.69 27.73 o -1 5 1 3698.03 3726.74 50.51 o 0 5 1 717.27 740.59 14.40 o 1 5 1 101.54 106.42 6.08 o 2 5 1 2738.70 2670.62 41.53 o 3 5 1 2534.35 2541.87 40.23 o 4 5 1 801.03 798.79 18.85 o 5 5 1 41.40 45.79 4.80 o 6 5 1 799.14 826.85 28.02 o 7 5 1 1805.18 1803.25 33.66 o 8 5 1 748.66 734.98 28.45 o -7 6 1 1.55 2.91 7.28 o -6 6 1 50.89 56.61 8.78 o -5 6 1 39.90 33.99 8.61 o -4 6 1 48.88 52.26 8.17 o -3 6 1 26.17 32.58 7.62 o -2 6 1 38.68 33.93 5.50 o -1 6 1 34.75 36.91 6.38 o 0 6 1 84.85 73.73 14.10 o 1 6 1 1.38 4.98 5.09 o 2 6 1 123.24 109.85 10.43 o 3 6 1 10.96 9.33 5.11 o 4 6 1 26.04 25.13 4.86 o 5 6 1 36.14 49.98 6.19 o 6 6 1 34.79 39.36 8.58 o -13 0 2 196.41 212.03 14.99 o -12 0 2 2127.25 2129.04 62.12 o -11 0 2 4474.62 4439.08 88.66 o -10 0 2 2495.51 2456.52 53.39 o -9 0 2 192.30 192.52 8.44 o -8 0 2 2858.96 2863.60 51.04 o -7 0 2 17584.84 17121.64 265.12 o -6 0 2 8219.56 8127.89 129.16 o -5 0 2 26.16 36.84 3.79 o -4 0 2 8475.75 8777.28 133.36 o -3 0 2 26533.39 25078.13 438.03 o -2 0 2 22146.91 21259.10 244.12 o -1 0 2 248.30 267.94 4.55 o 0 0 2 1744.26 1787.94 39.87 o 1 0 2 41808.53 36228.13 700.27 o 2 0 2 31906.19 29891.15 934.02 o 3 0 2 890.50 873.10 16.84 o 4 0 2 2473.86 2425.13 41.24 o 5 0 2 13972.30 13969.06 218.81 o 6 0 2 10813.34 10870.19 175.58 o 7 0 2 1885.58 1877.96 34.97 o 8 0 2 244.70 256.42 11.22 o 9 0 2 4242.72 4169.14 82.31 o 10 0 2 5571.41 5722.55 126.05 o 11 0 2 775.36 793.85 26.08 o 12 0 2 26.23 22.36 5.50 o 13 0 2 1230.27 1263.91 35.33 o -13 1 2 532.24 509.03 15.69 o -12 1 2 191.98 195.49 9.01 o -11 1 2 16.38 13.19 3.48 o -10 1 2 808.72 827.74 15.96 o -9 1 2 1129.37 1162.08 25.18 o -8 1 2 1647.19 1659.98 24.64 o -7 1 2 0.60 4.97 2.08 o -6 1 2 1954.75 1998.68 27.08 o -5 1 2 4852.94 4848.77 57.09 o -4 1 2 1702.34 1644.94 19.91 o -3 1 2 224.45 231.70 3.71 o -2 1 2 3506.83 3789.51 35.50 o -1 1 2 1578.13 1594.26 14.03 o 0 1 2 11711.14 11964.49 89.11 o 1 1 2 469.39 497.42 6.50 o 2 1 2 1281.93 1336.85 12.66 o 3 1 2 6028.12 6308.12 73.56 o 4 1 2 2671.12 2682.44 35.58 o 5 1 2 717.94 757.95 11.53 o 6 1 2 684.16 682.97 10.56 o 7 1 2 706.13 720.36 17.04 o 8 1 2 2267.75 2218.20 31.66 o 9 1 2 384.68 397.64 12.45 o 10 1 2 50.10 55.20 5.14 o 11 1 2 569.23 599.45 14.77 o 12 1 2 530.43 545.77 13.28 o 13 1 2 174.91 189.58 13.64 o -13 2 2 50.92 50.85 8.41 o -12 2 2 376.25 383.83 13.47 o -11 2 2 1492.75 1506.97 33.19 o -10 2 2 488.90 479.21 12.75 o -9 2 2 31.81 29.00 3.79 o -8 2 2 1410.23 1355.73 22.68 o -7 2 2 2207.49 2246.21 28.00 o -6 2 2 2217.19 2240.28 28.99 o -5 2 2 2.89 5.41 1.11 o -4 2 2 1121.80 1116.77 13.92 o -3 2 2 6421.15 6581.21 61.59 o -2 2 2 5180.01 5382.04 56.98 o -1 2 2 46.27 50.08 3.13 o 0 2 2 2280.25 2375.34 19.31 o 1 2 2 4310.62 4287.38 39.08 o 2 2 2 5026.41 5135.73 52.81 o 3 2 2 362.13 354.67 5.50 o 4 2 2 487.15 485.91 8.10 o 5 2 2 2401.87 2470.25 33.99 o 6 2 2 3678.45 3684.39 49.09 o 7 2 2 307.95 297.43 7.64 o 8 2 2 191.04 199.16 7.31 o 9 2 2 810.66 825.77 17.85 o 10 2 2 1055.90 1036.91 20.28 o 11 2 2 284.26 304.52 11.92 o 12 2 2 19.93 8.57 5.41 o -12 3 2 826.06 841.82 27.49 o -11 3 2 85.62 93.30 8.63 o -10 3 2 2113.27 2074.62 47.79 o -9 3 2 4793.16 4730.89 72.24 o -8 3 2 2593.34 2603.68 43.16 o -7 3 2 3.82 1.07 2.54 o -6 3 2 3730.53 3914.00 49.44 o -5 3 2 9169.54 9193.15 133.88 o -4 3 2 7826.19 7777.28 84.72 o -3 3 2 100.37 107.71 5.44 o -2 3 2 3930.96 3975.82 39.06 o -1 3 2 13998.38 14010.52 136.26 o 0 3 2 10510.33 10510.80 86.93 o 1 3 2 846.66 843.99 10.74 o 2 3 2 2882.60 2922.30 33.02 o 3 3 2 8442.30 8386.95 87.93 o 4 3 2 9685.97 9629.86 108.87 o 5 3 2 1142.78 1128.92 18.15 o 6 3 2 677.89 710.08 14.40 o 7 3 2 4470.44 4478.33 62.78 o 8 3 2 4440.92 4481.14 59.01 o 9 3 2 940.68 940.31 45.59 o 10 3 2 173.79 173.15 15.92 o 11 3 2 1128.49 1120.15 31.52 o -11 4 2 401.12 357.91 29.69 o -10 4 2 151.46 150.07 11.83 o -9 4 2 0.01 -2.48 3.77 o -8 4 2 287.86 277.49 11.69 o -7 4 2 936.22 974.45 20.59 o -6 4 2 463.16 457.22 17.32 o -5 4 2 10.17 12.56 3.27 o -4 4 2 389.88 396.04 9.63 o -3 4 2 1572.94 1544.79 35.38 o -2 4 2 734.32 750.86 12.69 o -1 4 2 95.12 100.68 3.66 o 0 4 2 266.14 276.72 6.43 o 1 4 2 1659.64 1679.33 22.82 o 2 4 2 887.33 871.42 15.42 o 3 4 2 145.66 140.65 8.56 o 4 4 2 103.71 102.76 5.52 o 5 4 2 1045.99 1066.06 20.57 o 6 4 2 523.45 514.97 21.34 o 7 4 2 151.77 138.15 12.61 o 8 4 2 9.52 11.61 4.01 o 9 4 2 487.66 489.68 18.99 o 10 4 2 267.72 237.67 18.76 o -9 5 2 1110.30 1134.76 36.13 o -8 5 2 313.65 297.96 14.38 o -7 5 2 40.40 40.73 6.16 o -6 5 2 275.56 274.23 11.55 o -5 5 2 1560.67 1600.53 28.67 o -4 5 2 1105.37 1094.75 21.19 o -3 5 2 0.64 0.90 2.08 o -2 5 2 294.08 322.28 8.59 o -1 5 2 2413.13 2438.83 35.22 o 0 5 2 1212.46 1249.81 23.15 o 1 5 2 17.65 19.95 5.02 o 2 5 2 155.86 153.34 6.87 o 3 5 2 1296.61 1331.58 24.37 o 4 5 2 1481.34 1507.64 27.23 o 5 5 2 90.23 96.77 6.70 o 6 5 2 37.96 46.92 5.46 o 7 5 2 877.60 868.29 24.71 o 8 5 2 691.62 702.13 22.88 o -7 6 2 1234.85 1208.44 53.35 o -6 6 2 1079.93 1075.95 34.90 o -5 6 2 28.12 23.37 6.96 o -4 6 2 912.31 904.63 51.30 o -3 6 2 2501.18 2500.45 59.93 o -2 6 2 1950.46 2015.30 38.21 o -1 6 2 127.73 128.16 9.17 o 0 6 2 1112.43 1084.82 49.81 o 1 6 2 1919.73 1894.20 72.65 o 2 6 2 1871.97 1910.00 49.34 o 3 6 2 370.01 360.32 11.79 o 4 6 2 359.84 366.54 20.99 o 5 6 2 1448.04 1469.50 39.39 o 6 6 2 1729.58 1762.14 40.21 o -13 1 3 2003.93 1975.50 40.87 o -12 1 3 1763.60 1749.05 43.97 o -11 1 3 653.59 676.51 19.02 o -10 1 3 491.90 503.43 11.71 o -9 1 3 6021.92 5844.92 67.32 o -8 1 3 5539.01 5263.83 60.93 o -7 1 3 2327.84 2243.66 28.00 o -6 1 3 602.76 585.20 9.44 o -5 1 3 10248.68 10268.34 119.81 o -4 1 3 12457.31 12320.68 130.65 o -3 1 3 8523.20 8876.72 94.81 o -2 1 3 0.72 6.34 1.19 o -1 1 3 18695.35 18255.02 215.42 o 0 1 3 20446.63 20137.00 218.53 o 1 1 3 8534.17 8470.75 75.28 o 2 1 3 141.71 149.09 2.74 o 3 1 3 7423.57 7649.71 77.16 o 4 1 3 11164.84 11018.16 117.82 o 5 1 3 7062.44 7001.46 88.37 o 6 1 3 403.16 415.95 7.92 o 7 1 3 2283.25 2289.24 29.08 o 8 1 3 5033.27 4997.84 57.53 o 9 1 3 2507.37 2493.30 34.72 o 10 1 3 374.49 385.56 11.05 o 11 1 3 453.01 437.24 11.43 o 12 1 3 1345.27 1346.94 25.48 o -13 2 3 122.49 128.41 12.10 o -12 2 3 267.30 279.76 12.40 o -11 2 3 2214.24 2252.34 40.51 o -10 2 3 3882.55 3826.59 60.87 o -9 2 3 531.75 516.38 12.81 o -8 2 3 350.52 368.88 10.03 o -7 2 3 5968.39 5739.84 68.45 o -6 2 3 7009.97 6991.66 93.65 o -5 2 3 2545.19 2517.39 31.60 o -4 2 3 90.23 88.21 3.02 o -3 2 3 6721.94 6729.64 67.24 o -2 2 3 18817.87 19020.48 186.95 o -1 2 3 4230.61 4110.98 35.67 o 0 2 3 73.29 92.89 2.69 o 1 2 3 8869.59 9079.11 96.08 o 2 2 3 11963.62 11895.56 107.80 o 3 2 3 4893.82 4902.24 53.21 o 4 2 3 236.20 232.70 4.68 o 5 2 3 2088.69 2126.65 27.51 o 6 2 3 7794.05 7750.84 89.81 o 7 2 3 2759.65 2779.80 39.51 o 8 2 3 362.36 361.40 9.19 o 9 2 3 870.65 821.93 30.07 o 10 2 3 2266.60 2310.56 36.38 o 11 2 3 1043.59 1064.62 26.86 o 12 2 3 259.53 304.77 21.30 o -12 3 3 3.90 8.04 6.11 o -11 3 3 9.71 3.48 4.18 o -10 3 3 4.65 7.59 4.01 o -9 3 3 1.02 2.59 3.46 o -8 3 3 54.63 55.98 5.23 o -7 3 3 0.23 -0.28 2.78 o -6 3 3 35.62 39.09 2.96 o -5 3 3 234.34 244.98 7.82 o -4 3 3 147.01 149.82 6.29 o -3 3 3 84.03 82.92 2.89 o -2 3 3 4.62 4.22 1.40 o -1 3 3 20.81 24.64 2.22 o 0 3 3 61.15 65.96 2.66 o 1 3 3 0.78 1.76 1.76 o 2 3 3 105.16 107.48 3.27 o 3 3 3 50.86 51.05 2.29 o 4 3 3 359.97 366.13 9.65 o 5 3 3 83.69 90.60 4.62 o 6 3 3 39.46 40.45 3.46 o 7 3 3 12.06 12.29 3.02 o 8 3 3 11.68 8.45 3.49 o 9 3 3 3.61 4.46 3.87 o 10 3 3 22.04 19.38 6.32 o 11 3 3 0.67 -0.40 6.81 o -11 4 3 2063.08 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