#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/63/2226324.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_2226324_Fobs loop_ _publ_author_name 'Rayner, Matthew Kyle' 'Billing, David Gordon' _publ_section_title ; Poly[1,4-bis(ammoniomethyl)cyclohexane [di-\m-iodido-diiodidoplumbate(II)]] ; _journal_coeditor_code WM2340 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m660 _journal_volume 66 _journal_year 2010 _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 95.922 _cell_angle_gamma 90.000 _cell_length_a 12.2793 _cell_length_b 8.7413 _cell_length_c 8.7829 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7571 _[local]_cod_data_source_file wm2340Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6aD119_a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 471.30 _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 76143.66 35058.98 374.38 o 2 0 0 18831.23 13893.95 164.24 o 3 0 0 119662.03 69968.95 529.52 o 4 0 0 222122.72 124827.94 842.40 o 5 0 0 55928.59 46673.31 3924.18 o 6 0 0 9786.68 8649.65 245.53 o 7 0 0 83727.00 66236.27 5017.49 o 8 0 0 78373.10 65098.59 1748.38 o 9 0 0 12749.82 11343.79 291.89 o 10 0 0 7593.07 7336.49 278.91 o 11 0 0 41575.65 37676.06 1585.49 o 12 0 0 19502.70 19685.52 728.09 o 13 0 0 2404.12 2489.21 124.89 o 14 0 0 4422.67 5136.80 429.47 o 15 0 0 13187.82 15251.30 599.28 o 16 0 0 5143.04 6159.11 204.00 o 1 1 0 1363.07 1357.10 115.06 o 2 1 0 50.51 174.36 15.74 o 3 1 0 1426.16 1481.68 168.37 o 4 1 0 2.19 41.03 20.51 o 5 1 0 198.81 219.42 27.43 o 6 1 0 3.73 29.53 25.06 o 7 1 0 240.52 265.15 25.97 o 8 1 0 1.69 35.40 23.97 o 9 1 0 75.84 84.88 21.77 o 10 1 0 172.04 198.68 25.30 o 11 1 0 9.99 15.39 23.50 o 12 1 0 14.87 17.54 22.59 o 13 1 0 1.04 30.96 25.84 o 14 1 0 87.07 104.86 30.94 o 15 1 0 5.93 61.79 45.71 o 16 1 0 39.93 90.04 49.76 o 0 2 0 62179.71 43057.83 356.17 o 1 2 0 985.60 1109.72 65.52 o 2 2 0 29054.58 28450.60 5911.35 o 3 2 0 2495.68 2611.60 486.50 o 4 2 0 25231.09 22470.73 1937.04 o 5 2 0 1058.83 1035.48 94.41 o 6 2 0 10414.27 9442.62 501.90 o 7 2 0 5556.10 5543.76 612.61 o 8 2 0 10576.32 9552.22 396.27 o 9 2 0 2217.83 2065.30 68.95 o 10 2 0 1719.75 1704.07 71.37 o 11 2 0 6239.10 6274.53 249.81 o 12 2 0 1863.82 1979.28 142.48 o 13 2 0 911.71 990.07 51.08 o 14 2 0 78.94 114.73 31.06 o 15 2 0 2944.86 3295.43 110.58 o 1 3 0 7521.36 7426.80 594.66 o 2 3 0 22.96 104.76 12.75 o 3 3 0 3861.65 3981.14 371.73 o 4 3 0 77.28 275.30 98.66 o 5 3 0 3192.03 3507.22 612.29 o 6 3 0 158.51 258.23 39.28 o 7 3 0 872.15 828.21 112.39 o 8 3 0 397.15 355.50 35.60 o 9 3 0 1076.77 1134.15 124.22 o 10 3 0 542.08 505.86 49.10 o 11 3 0 30.85 23.19 38.77 o 12 3 0 553.71 549.08 64.80 o 13 3 0 82.78 81.76 31.51 o 14 3 0 237.71 263.34 40.32 o 15 3 0 3.69 5.96 50.75 o 0 4 0 56219.57 52386.05 2062.05 o 1 4 0 14964.31 14384.94 568.10 o 2 4 0 302.27 517.83 79.57 o 3 4 0 24962.94 24635.21 2204.44 o 4 4 0 41339.38 41131.88 4310.39 o 5 4 0 4490.15 4783.49 712.25 o 6 4 0 766.83 819.24 72.81 o 7 4 0 17043.58 15920.34 1717.43 o 8 4 0 24152.68 21964.40 1833.12 o 9 4 0 533.50 588.20 51.58 o 10 4 0 857.24 867.01 65.97 o 11 4 0 10648.81 10253.51 687.85 o 12 4 0 6397.78 6242.16 212.82 o 13 4 0 276.46 363.51 66.85 o 14 4 0 515.79 499.47 61.51 o 15 4 0 4332.73 4977.14 294.76 o 1 5 0 8269.71 8453.62 265.18 o 2 5 0 538.95 521.56 27.05 o 3 5 0 4931.21 5336.07 354.53 o 4 5 0 55.59 163.61 47.66 o 5 5 0 4083.90 3991.99 277.80 o 6 5 0 1542.17 1578.10 223.29 o 7 5 0 2721.47 2559.23 179.88 o 8 5 0 567.06 543.40 52.14 o 9 5 0 797.36 720.17 57.06 o 10 5 0 1585.46 1369.67 78.28 o 11 5 0 765.34 656.20 61.37 o 12 5 0 676.47 635.69 51.47 o 13 5 0 7.12 68.40 41.25 o 14 5 0 757.81 780.86 55.90 o 0 6 0 49180.37 51601.76 1883.59 o 1 6 0 26071.93 26599.85 737.41 o 2 6 0 11620.88 11844.19 346.97 o 3 6 0 33195.62 32096.69 1524.72 o 4 6 0 37022.32 35679.68 2174.42 o 5 6 0 14918.47 14521.05 920.64 o 6 6 0 7946.15 7835.36 832.32 o 7 6 0 20958.09 19884.27 1831.20 o 8 6 0 23807.43 22579.27 2096.77 o 9 6 0 4639.75 4325.48 344.16 o 10 6 0 4363.71 4184.83 222.66 o 11 6 0 10398.10 9884.55 422.67 o 12 6 0 8326.40 8281.00 297.91 o 13 6 0 1879.74 1881.68 77.80 o 1 7 0 6081.74 6350.25 267.52 o 2 7 0 334.33 377.89 36.09 o 3 7 0 3772.65 4031.23 91.58 o 4 7 0 427.05 454.00 32.75 o 5 7 0 3993.29 3934.47 123.40 o 6 7 0 1003.83 888.50 59.83 o 7 7 0 2152.74 2167.72 100.35 o 8 7 0 1400.91 1394.12 68.52 o 9 7 0 1302.24 1347.53 66.22 o 10 7 0 1020.80 935.62 57.20 o 11 7 0 569.46 523.79 52.26 o 12 7 0 1123.04 1182.86 145.01 o 0 8 0 309.75 253.98 40.87 o 1 8 0 258.98 463.15 126.99 o 2 8 0 623.97 796.50 45.92 o 3 8 0 113.00 325.31 108.21 o 4 8 0 170.05 261.36 30.91 o 5 8 0 129.36 220.77 34.31 o 6 8 0 517.69 615.01 41.82 o 7 8 0 121.73 149.26 51.83 o 8 8 0 358.32 307.18 54.06 o 9 8 0 124.12 123.88 68.92 o 10 8 0 145.00 189.55 75.11 o 11 8 0 135.77 238.43 81.58 o 1 9 0 3233.11 3300.41 76.34 o 2 9 0 118.20 90.98 32.60 o 3 9 0 2844.84 2676.13 74.57 o 4 9 0 606.31 706.11 101.35 o 5 9 0 1937.62 1934.13 95.02 o 6 9 0 447.72 477.32 63.19 o 7 9 0 1727.98 1879.80 102.61 o 8 9 0 1054.19 1346.58 108.74 o 9 9 0 1025.00 1200.72 103.66 o 10 9 0 813.72 858.65 100.89 o 0 10 0 10365.43 9936.32 183.94 o 1 10 0 10385.22 9941.43 127.76 o 2 10 0 10765.50 10716.50 133.74 o 3 10 0 9253.34 9397.33 187.65 o 4 10 0 8078.33 7693.22 185.42 o 5 10 0 9328.14 9183.11 206.79 o 6 10 0 7252.49 7638.78 200.29 o 7 10 0 5233.13 5540.60 185.61 o 8 10 0 5607.23 5972.50 166.62 o 1 11 0 1443.94 1342.56 112.03 o 2 11 0 78.74 23.97 60.01 o 3 11 0 1801.77 1673.64 104.97 o 4 11 0 163.72 153.10 69.12 o -16 1 1 1553.22 1847.70 119.65 o -15 1 1 5051.37 5249.13 243.73 o -14 1 1 189.85 203.74 30.64 o -13 1 1 63.82 97.01 27.07 o -12 1 1 10768.33 10445.61 164.59 o -11 1 1 9467.80 9293.87 224.97 o -10 1 1 99.93 171.33 32.18 o -9 1 1 293.71 398.44 55.51 o -8 1 1 31555.88 27603.59 1638.97 o -7 1 1 17143.69 15120.77 555.33 o -6 1 1 328.35 529.90 114.17 o -5 1 1 1169.41 944.01 45.07 o -4 1 1 73123.41 55588.79 4661.21 o -3 1 1 22152.87 18505.82 1379.21 o -2 1 1 3169.82 3519.98 273.02 o -1 1 1 23053.42 21936.68 1042.22 o 0 1 1 47138.51 47126.39 2492.04 o 1 1 1 19999.57 20963.70 780.39 o 2 1 1 1312.79 2037.43 71.99 o 3 1 1 29683.84 33120.23 930.98 o 4 1 1 50253.96 48122.28 2355.72 o 5 1 1 419.44 529.92 26.25 o 6 1 1 150.01 197.10 29.65 o 7 1 1 27303.91 25066.09 991.43 o 8 1 1 19578.24 18028.08 865.55 o 9 1 1 158.23 252.55 26.99 o 10 1 1 298.98 269.28 27.45 o 11 1 1 13112.52 13319.08 160.90 o 12 1 1 6995.76 7529.72 163.58 o 13 1 1 296.46 360.56 37.90 o 14 1 1 535.71 595.91 51.30 o 15 1 1 5360.68 6200.37 135.07 o -15 2 1 723.83 831.69 50.01 o -14 2 1 1504.69 1535.18 63.35 o -13 2 1 364.42 429.13 42.37 o -12 2 1 376.14 405.08 32.77 o -11 2 1 4213.10 4136.22 150.98 o -10 2 1 4766.58 4448.46 229.86 o -9 2 1 570.87 526.95 40.94 o -8 2 1 1920.83 1887.07 122.24 o -7 2 1 11876.55 10522.14 1071.25 o -6 2 1 13714.75 12148.00 1301.33 o -5 2 1 660.50 663.49 73.75 o -4 2 1 5368.83 4898.71 699.55 o -3 2 1 28698.35 26044.35 2099.55 o -2 2 1 14636.12 13705.43 781.06 o -1 2 1 6154.91 6087.72 431.78 o 0 2 1 7631.49 8644.58 507.33 o 1 2 1 32457.63 32808.02 986.79 o 2 2 1 5759.23 5989.47 258.07 o 3 2 1 5797.93 6670.75 301.31 o 4 2 1 13806.52 14277.45 1153.76 o 5 2 1 13504.09 13729.46 1083.22 o 6 2 1 1887.44 2137.25 97.87 o 7 2 1 1450.99 1576.84 89.48 o 8 2 1 10423.84 9826.27 414.68 o 9 2 1 3574.16 3365.55 103.86 o 10 2 1 582.88 576.19 35.65 o 11 2 1 419.17 474.34 38.34 o 12 2 1 3720.97 3663.46 107.17 o 13 2 1 1027.63 1123.83 71.17 o 14 2 1 31.48 60.17 43.11 o 15 2 1 307.58 428.07 62.43 o -15 3 1 5898.96 5809.02 170.89 o -14 3 1 1127.16 1253.02 66.70 o -13 3 1 628.79 697.86 109.66 o -12 3 1 12212.60 11653.67 559.79 o -11 3 1 14506.31 13920.75 1118.86 o -10 3 1 1361.05 1392.83 161.18 o -9 3 1 4664.17 4956.94 392.18 o -8 3 1 33084.55 29815.60 228.93 o -7 3 1 28370.37 25772.65 2766.99 o -6 3 1 2100.96 1912.51 264.14 o -5 3 1 13559.30 11833.65 1264.28 o -4 3 1 86030.66 76333.22 8013.24 o -3 3 1 28202.62 27454.18 2772.66 o -2 3 1 3286.74 3523.30 352.15 o -1 3 1 36871.29 36356.59 2945.87 o 0 3 1 98584.09 89297.07 6754.92 o 1 3 1 25173.84 26217.86 853.50 o 2 3 1 2957.97 3093.42 116.46 o 3 3 1 46447.94 44843.84 1729.04 o 4 3 1 71144.05 63613.13 3903.65 o 5 3 1 8715.93 8679.31 569.51 o 6 3 1 2537.23 2801.16 266.78 o 7 3 1 37626.51 36720.57 2948.07 o 8 3 1 26350.15 25716.73 1758.69 o 9 3 1 2648.82 2465.93 212.02 o 10 3 1 2494.59 2208.42 139.82 o 11 3 1 16284.19 16252.17 422.80 o 12 3 1 9821.73 10046.51 304.05 o 13 3 1 238.77 345.69 48.25 o 14 3 1 1966.77 2203.76 208.65 o 15 3 1 6037.12 6686.16 313.16 o -15 4 1 425.79 494.82 44.33 o -14 4 1 42.15 52.98 44.77 o -13 4 1 3636.59 3664.95 234.10 o -12 4 1 4992.62 4852.69 248.63 o -11 4 1 535.27 517.17 103.59 o -10 4 1 790.03 700.29 69.03 o -9 4 1 13750.84 13193.82 1567.18 o -8 4 1 12708.94 12248.75 1058.20 o -7 4 1 754.97 704.26 65.12 o -6 4 1 4537.42 4570.60 538.25 o -5 4 1 32598.26 31772.03 5788.63 o -4 4 1 23024.04 23175.84 1955.47 o -3 4 1 566.35 596.96 46.99 o -2 4 1 16335.42 15939.53 1604.72 o -1 4 1 44444.53 43900.03 3603.67 o 0 4 1 18570.14 19599.07 1546.71 o 1 4 1 2696.94 3093.46 141.79 o 2 4 1 23213.07 23666.89 450.11 o 3 4 1 37451.21 36525.49 1139.31 o 4 4 1 5236.28 5453.78 289.19 o 5 4 1 2778.30 3073.50 272.89 o 6 4 1 20589.80 19881.82 1800.07 o 7 4 1 17873.00 17056.52 1240.64 o 8 4 1 582.86 554.60 45.27 o 9 4 1 2208.47 2014.33 137.33 o 10 4 1 9835.69 8862.71 416.71 o 11 4 1 5616.75 5551.77 157.71 o 12 4 1 32.79 -28.91 66.41 o 13 4 1 829.98 906.04 115.01 o 14 4 1 3786.51 4238.30 320.87 o -14 5 1 143.11 168.90 52.38 o -13 5 1 55.99 76.80 49.24 o -12 5 1 2928.79 3070.68 98.87 o -11 5 1 3830.81 3466.54 190.77 o -10 5 1 97.24 96.58 41.41 o -9 5 1 631.10 628.50 65.71 o -8 5 1 6482.35 6534.16 726.74 o -7 5 1 5424.21 5185.77 779.32 o -6 5 1 294.19 277.12 47.23 o -5 5 1 1707.98 1721.41 73.36 o -4 5 1 19506.56 18641.54 1694.76 o -3 5 1 2566.47 2622.54 243.28 o -2 5 1 506.57 566.54 40.78 o -1 5 1 5543.79 6247.60 349.72 o 0 5 1 24184.51 25029.36 1500.14 o 1 5 1 1756.59 1930.31 82.61 o 2 5 1 554.42 662.21 29.44 o 3 5 1 7601.05 7830.41 354.39 o 4 5 1 19921.61 20379.86 764.44 o 5 5 1 616.41 671.54 52.58 o 6 5 1 170.96 141.32 35.38 o 7 5 1 8513.03 8126.56 609.82 o 8 5 1 7117.41 7049.16 459.03 o 9 5 1 370.15 376.04 43.46 o 10 5 1 218.83 278.35 67.75 o 11 5 1 4602.27 4702.87 149.64 o 12 5 1 2862.95 2988.49 136.81 o 13 5 1 54.07 91.66 71.74 o 14 5 1 490.00 641.47 80.97 o -13 6 1 3.91 36.48 54.86 o -12 6 1 0.32 -31.82 52.70 o -11 6 1 3979.55 3835.25 201.37 o -10 6 1 5447.23 5041.37 284.70 o -9 6 1 3.11 -25.18 40.96 o -8 6 1 240.74 327.60 58.18 o -7 6 1 14006.13 14277.66 2446.55 o -6 6 1 7131.73 7808.75 1321.93 o -5 6 1 32.08 43.39 34.49 o -4 6 1 2026.74 2014.16 100.27 o -3 6 1 28870.76 28473.54 1633.79 o -2 6 1 5503.24 5907.64 385.39 o -1 6 1 110.38 176.75 16.95 o 0 6 1 8747.50 9055.31 447.16 o 1 6 1 26101.91 26702.86 1128.27 o 2 6 1 3061.61 3366.65 67.78 o 3 6 1 159.31 236.74 23.53 o 4 6 1 13600.30 13447.48 565.10 o 5 6 1 16359.14 16647.64 989.73 o 6 6 1 186.94 261.71 85.00 o 7 6 1 48.71 103.02 97.82 o 8 6 1 9244.43 8975.57 454.08 o 9 6 1 5994.01 6179.16 400.11 o 10 6 1 31.15 111.48 63.12 o 11 6 1 202.63 329.38 72.50 o 12 6 1 4357.85 4462.93 329.23 o 13 6 1 1286.05 1609.87 114.65 o -12 7 1 4389.34 4446.65 120.30 o -11 7 1 4961.79 5045.89 201.72 o -10 7 1 2017.05 1954.57 87.61 o -9 7 1 4000.73 3971.57 141.41 o -8 7 1 8828.70 8882.31 584.58 o -7 7 1 8555.35 8791.98 1237.21 o -6 7 1 3098.55 3084.63 189.21 o -5 7 1 7718.37 7672.18 257.33 o -4 7 1 17682.09 17570.19 754.58 o -3 7 1 8796.23 8881.88 388.74 o -2 7 1 3102.57 3129.34 106.57 o -1 7 1 12392.37 12222.86 340.31 o 0 7 1 19694.94 21745.11 1286.23 o 1 7 1 7526.97 8039.67 571.87 o 2 7 1 2906.81 3007.30 167.90 o 3 7 1 9020.84 9456.50 310.82 o 4 7 1 17719.38 18018.63 418.25 o 5 7 1 3410.22 3611.52 96.47 o 6 7 1 2247.09 2278.64 98.83 o 7 7 1 6602.88 6963.03 383.48 o 8 7 1 6982.30 6903.97 166.57 o 9 7 1 1939.77 1992.17 174.55 o 10 7 1 1140.42 1230.57 98.51 o 11 7 1 3517.08 3795.09 141.73 o 12 7 1 2342.82 2671.00 444.70 o -11 8 1 698.64 703.25 59.59 o -10 8 1 693.49 751.11 68.67 o -9 8 1 1476.76 1405.32 86.78 o -8 8 1 825.38 831.34 69.91 o -7 8 1 2037.13 2038.04 89.59 o -6 8 1 301.88 346.17 41.82 o -5 8 1 4786.14 4708.92 150.36 o -4 8 1 278.53 322.25 31.88 o -3 8 1 4421.76 4428.92 235.14 o -2 8 1 122.38 245.42 94.76 o -1 8 1 7432.40 7421.92 354.40 o 0 8 1 27.31 21.31 24.23 o 1 8 1 3995.99 3767.30 72.11 o 2 8 1 1014.72 1079.21 176.29 o 3 8 1 7043.83 7147.13 317.27 o 4 8 1 538.03 465.44 49.68 o 5 8 1 2263.61 2357.80 87.75 o 6 8 1 2468.77 2450.18 96.01 o 7 8 1 2652.48 2773.67 110.26 o 8 8 1 652.60 714.11 81.63 o 9 8 1 461.62 527.62 82.23 o 10 8 1 1933.03 1912.73 121.45 o 11 8 1 640.98 701.82 91.23 o -10 9 1 1080.17 1131.38 96.09 o -9 9 1 1858.29 1784.75 86.54 o -8 9 1 2903.20 2829.47 164.25 o -7 9 1 2942.63 2829.53 138.69 o -6 9 1 2162.55 2205.03 68.96 o -5 9 1 3676.04 3724.48 110.23 o -4 9 1 5544.25 5761.71 400.39 o -3 9 1 4496.96 4424.55 162.85 o -2 9 1 3126.82 3042.29 77.10 o -1 9 1 6218.40 6254.12 353.66 o 0 9 1 6657.95 6609.12 406.89 o 1 9 1 5476.54 5382.73 96.61 o 2 9 1 4089.45 3934.95 116.68 o 3 9 1 5005.31 5228.83 144.18 o 4 9 1 7813.40 7787.79 177.99 o 5 9 1 3730.41 4046.99 298.76 o 6 9 1 3672.85 3749.89 231.78 o 7 9 1 4041.12 4239.65 136.00 o 8 9 1 4360.67 4660.57 142.18 o 9 9 1 2745.05 2734.23 132.20 o -8 10 1 1489.68 1665.98 116.36 o -7 10 1 57.94 102.19 73.39 o -6 10 1 58.14 126.90 70.79 o -5 10 1 5845.77 5925.14 305.08 o -4 10 1 978.08 1023.06 65.30 o -3 10 1 329.37 341.53 69.30 o -2 10 1 998.13 1118.85 62.75 o -1 10 1 7343.87 7115.16 109.26 o 0 10 1 443.84 482.88 71.72 o 1 10 1 496.83 574.48 70.04 o 2 10 1 2156.53 2032.97 102.19 o 3 10 1 5966.45 5689.05 151.79 o 4 10 1 74.21 120.95 66.33 o 5 10 1 373.45 431.23 86.58 o 6 10 1 2766.20 2918.84 151.05 o 7 10 1 2653.56 2715.77 151.98 o -4 11 1 962.08 942.17 109.25 o -3 11 1 1029.18 1066.09 93.08 o -2 11 1 1605.72 1418.36 109.99 o -1 11 1 1118.58 1075.38 98.29 o 0 11 1 716.16 701.19 83.61 o 1 11 1 1286.24 1236.84 115.75 o 2 11 1 1477.61 1415.20 108.50 o 3 11 1 734.21 774.58 96.61 o 4 11 1 681.61 765.29 85.09 o -16 0 2 1597.54 1839.63 91.64 o -15 0 2 2459.53 2569.93 83.17 o -14 0 2 396.52 505.37 135.63 o -13 0 2 927.58 1011.19 123.18 o -12 0 2 3737.13 3685.03 104.80 o -11 0 2 5303.16 4903.63 345.30 o -10 0 2 3687.12 3421.23 266.89 o -9 0 2 1043.44 936.78 110.92 o -8 0 2 12457.87 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