#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/50/2225041.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_2225041_Fobs loop_ _publ_author_name 'Cheng, Guan-Jun' 'Wei, Wei' 'Zhou, Chuang' 'Luo, Mei-Ming' _publ_section_title ; (Bis{2-[3-(2,4,6-trimethylbenzyl)imidazolin-2-yliden-1-yl-\kC^2^]-4-methylphenyl}amido-\kN)chloridopalladium(II) ; _journal_coeditor_code KJ2138 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m198 _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 101.869 _cell_angle_gamma 90.000 _cell_length_a 14.0771 _cell_length_b 28.7839 _cell_length_c 10.2688 _exptl_crystal_F_000 1688.00 _reflns_d_resolution_high 0.8332 _[local]_cod_data_source_file kj2138Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZHC1 in p21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 458.58 _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 210294.53 234364.50 694.67 o 2 0 0 105447.52 121751.13 1107.06 o 3 0 0 39768.81 49050.96 197.02 o 4 0 0 8456.69 8896.06 97.95 o 5 0 0 6300.51 7139.94 106.71 o 6 0 0 9475.04 13289.96 155.12 o 7 0 0 2716.15 2777.98 104.81 o 8 0 0 942.10 930.22 77.98 o 9 0 0 2.83 2.80 112.80 o 10 0 0 136.23 92.76 117.57 o 11 0 0 218.73 108.39 120.58 o 12 0 0 308.56 331.82 75.39 o 13 0 0 486.18 488.27 107.41 o 14 0 0 1898.86 1646.75 139.77 o 15 0 0 2094.36 1687.04 155.61 o 16 0 0 1029.55 1085.76 148.39 o 1 1 0 5.40 44.77 17.94 o 2 1 0 15864.54 20076.65 108.39 o 4 1 0 641.82 673.58 45.68 o 5 1 0 4154.51 4789.13 88.42 o 6 1 0 16675.95 18472.21 176.77 o 7 1 0 8174.95 9011.94 119.04 o 8 1 0 5015.63 5370.09 135.92 o 9 1 0 4941.68 5193.32 134.52 o 10 1 0 3100.63 3583.14 128.00 o 11 1 0 1159.20 1275.14 109.23 o 12 1 0 859.51 842.43 114.48 o 13 1 0 259.00 117.00 142.16 o 14 1 0 580.18 566.04 168.92 o 15 1 0 143.49 445.88 111.26 o 16 1 0 35.80 62.57 161.14 o 0 2 0 526.13 464.94 20.88 o 1 2 0 924.33 1138.03 30.76 o 2 2 0 2218.59 2948.86 51.36 o 3 2 0 21.05 21.37 54.65 o 4 2 0 2587.36 2752.06 87.09 o 5 2 0 57.61 0.07 72.37 o 6 2 0 2178.39 2524.50 105.79 o 7 2 0 4669.48 5376.04 125.76 o 8 2 0 1573.99 1845.94 88.00 o 9 2 0 510.63 550.34 82.88 o 10 2 0 77.73 105.37 111.47 o 11 2 0 0.00 0.49 129.83 o 12 2 0 45.61 10.16 135.36 o 13 2 0 301.15 206.68 140.48 o 14 2 0 1.87 16.11 143.63 o 15 2 0 1.93 0.91 153.02 o 16 2 0 32.00 34.75 162.97 o 1 3 0 8986.47 9836.51 70.62 o 2 3 0 186.99 262.59 47.29 o 3 3 0 7786.60 9452.63 110.70 o 4 3 0 19054.92 22176.07 172.63 o 5 3 0 11284.65 12448.79 150.84 o 6 3 0 6117.67 6896.68 145.31 o 7 3 0 14409.91 15784.26 215.30 o 8 3 0 6967.23 7184.64 161.21 o 9 3 0 6112.96 6260.30 156.45 o 10 3 0 4503.95 4612.29 158.76 o 11 3 0 2714.44 2688.86 144.47 o 12 3 0 1143.93 1005.82 119.53 o 13 3 0 1101.18 1124.85 126.60 o 14 3 0 789.53 664.05 126.39 o 15 3 0 511.82 778.61 121.14 o 16 3 0 222.81 103.83 169.20 o 2 4 0 26494.30 33889.28 181.18 o 3 4 0 65053.73 74860.77 273.80 o 4 4 0 54033.93 59128.21 270.79 o 5 4 0 15196.61 17033.76 180.06 o 6 4 0 3333.77 3717.10 121.70 o 7 4 0 3976.94 4403.50 126.81 o 8 4 0 274.10 140.27 102.85 o 9 4 0 131.77 4.13 114.62 o 10 4 0 62.97 208.30 119.04 o 11 4 0 789.04 803.41 116.23 o 12 4 0 1279.33 1231.21 110.84 o 13 4 0 839.79 760.11 121.42 o 14 4 0 517.61 534.79 118.27 o 15 4 0 384.76 203.60 129.90 o 16 4 0 644.80 144.05 207.11 o 2 5 0 2364.45 2588.46 100.96 o 3 5 0 16337.26 18498.70 148.46 o 4 5 0 23379.15 26580.70 196.18 o 5 5 0 7842.93 8098.39 124.57 o 6 5 0 4037.64 4208.52 126.95 o 7 5 0 4369.80 4289.23 123.59 o 8 5 0 4011.55 3980.82 139.49 o 9 5 0 5022.36 4635.06 179.08 o 10 5 0 4287.14 4342.90 157.08 o 11 5 0 5004.83 5279.01 183.63 o 12 5 0 3474.85 3509.58 165.35 o 13 5 0 644.63 643.45 108.53 o 14 5 0 119.93 140.90 147.27 o 15 5 0 88.47 213.27 148.32 o 16 5 0 22.32 0.07 166.40 o 0 6 0 64.45 93.46 41.69 o 1 6 0 1655.50 1821.49 63.48 o 2 6 0 412.63 292.86 69.36 o 3 6 0 4265.99 5101.47 100.68 o 4 6 0 4536.89 4121.64 86.46 o 5 6 0 4.02 0.84 66.42 o 6 6 0 12.16 27.60 47.15 o 7 6 0 132.67 141.04 57.03 o 8 6 0 176.66 111.61 97.04 o 9 6 0 2419.32 2573.33 128.92 o 10 6 0 195.55 9.74 136.90 o 11 6 0 174.26 278.22 96.34 o 12 6 0 2.89 5.68 150.00 o 13 6 0 2.43 6.31 151.97 o 14 6 0 10.78 77.63 135.71 o 15 6 0 8.51 1.82 165.98 o 16 6 0 0.21 0.21 159.11 o 1 7 0 240.77 10.51 88.00 o 2 7 0 99.75 29.29 91.01 o 3 7 0 3613.21 4191.85 96.48 o 4 7 0 4897.08 5344.30 104.46 o 5 7 0 4420.15 4492.55 111.05 o 6 7 0 4834.65 4795.01 123.94 o 7 7 0 7579.41 7450.39 165.35 o 8 7 0 7469.31 7595.70 166.05 o 9 7 0 8265.96 8677.74 190.50 o 10 7 0 3920.80 4306.54 161.00 o 11 7 0 7109.31 6909.22 210.33 o 12 7 0 4561.78 4416.82 183.00 o 13 7 0 1721.74 1756.96 159.95 o 14 7 0 741.62 592.03 151.90 o 15 7 0 192.38 32.37 181.53 o 16 7 0 25.26 8.76 171.58 o 0 8 0 50086.23 56736.69 176.63 o 1 8 0 52102.09 56171.77 181.25 o 2 8 0 28025.98 31366.04 229.38 o 3 8 0 30163.61 33918.14 211.10 o 4 8 0 12389.65 13399.33 150.63 o 5 8 0 6939.13 7183.38 131.72 o 6 8 0 5782.03 6010.39 128.85 o 7 8 0 2548.76 2776.65 117.78 o 8 8 0 870.34 901.43 92.13 o 9 8 0 135.58 30.41 121.00 o 10 8 0 43.26 3.15 126.18 o 11 8 0 922.31 921.46 120.65 o 12 8 0 962.46 981.72 117.85 o 13 8 0 1543.12 1327.13 143.35 o 14 8 0 1565.32 1193.10 156.73 o 15 8 0 1130.07 571.08 157.29 o 16 8 0 407.65 26.06 189.45 o 1 9 0 161.80 22.49 109.86 o 2 9 0 15189.66 15366.90 172.35 o 3 9 0 4117.32 3337.71 136.76 o 4 9 0 3178.46 3376.53 92.90 o 5 9 0 3186.56 3347.66 85.13 o 6 9 0 3986.17 4208.66 119.04 o 7 9 0 8162.37 8584.70 153.09 o 8 9 0 10961.63 11151.02 218.03 o 9 9 0 5765.66 5863.12 161.77 o 10 9 0 2916.72 3069.65 147.27 o 11 9 0 1205.59 1402.93 123.10 o 12 9 0 576.63 178.66 161.21 o 13 9 0 854.92 768.24 130.46 o 14 9 0 189.59 75.67 155.47 o 15 9 0 149.59 7.36 177.19 o 0 10 0 2579.09 2760.61 34.75 o 1 10 0 1198.45 1258.18 65.79 o 2 10 0 2017.16 1123.45 108.88 o 4 10 0 2492.13 2425.71 83.44 o 5 10 0 1708.08 2085.34 81.48 o 6 10 0 309.51 329.43 56.47 o 7 10 0 124.77 139.35 64.53 o 8 10 0 0.29 33.63 74.34 o 9 10 0 250.23 163.11 129.55 o 10 10 0 24.46 2.73 129.69 o 11 10 0 435.46 519.51 99.98 o 12 10 0 2.92 2.24 127.51 o 13 10 0 29.36 102.29 132.98 o 14 10 0 2.12 2.59 147.69 o 15 10 0 39.14 294.33 116.93 o 1 11 0 90.94 1.54 95.92 o 2 11 0 118.08 24.52 97.81 o 3 11 0 937.27 685.77 77.77 o 4 11 0 4280.67 3795.78 122.40 o 5 11 0 7147.58 7537.96 133.61 o 6 11 0 9737.69 11211.84 171.30 o 7 11 0 12639.39 12861.04 215.65 o 8 11 0 17326.92 17666.14 256.43 o 9 11 0 2481.97 2836.13 124.43 o 10 11 0 6401.02 6218.06 196.32 o 11 11 0 2543.12 2738.12 155.68 o 12 11 0 524.50 592.24 105.79 o 13 11 0 1074.91 876.48 125.13 o 14 11 0 462.04 412.32 122.54 o 15 11 0 281.95 18.29 193.16 o 0 12 0 33805.51 38289.21 254.40 o 1 12 0 30280.98 34767.09 194.84 o 2 12 0 22611.27 24997.28 199.89 o 3 12 0 21935.46 23970.80 209.14 o 4 12 0 30945.32 33962.98 278.78 o 5 12 0 11979.61 13472.41 182.23 o 6 12 0 4048.79 4635.90 132.14 o 7 12 0 1067.79 1163.04 88.00 o 8 12 0 336.07 482.17 87.79 o 9 12 0 308.82 273.80 112.45 o 10 12 0 553.36 713.59 99.84 o 11 12 0 263.26 148.67 130.11 o 12 12 0 144.58 1.89 141.18 o 13 12 0 314.85 293.49 143.07 o 14 12 0 328.03 11.00 190.85 o 15 12 0 511.13 380.02 128.78 o 1 13 0 2255.17 1726.48 127.23 o 2 13 0 301.73 36.78 124.43 o 4 13 0 7430.20 6563.67 163.46 o 5 13 0 7180.90 7278.80 140.62 o 6 13 0 7608.08 8457.26 159.74 o 7 13 0 4295.14 4870.19 131.30 o 8 13 0 1568.59 1678.49 105.58 o 9 13 0 971.96 983.40 88.98 o 10 13 0 2221.49 2107.20 138.16 o 11 13 0 851.15 895.47 121.07 o 12 13 0 650.27 512.79 112.03 o 13 13 0 314.53 352.55 142.65 o 14 13 0 301.40 76.51 169.90 o 15 13 0 137.59 6.66 174.11 o 0 14 0 2214.80 2606.19 51.43 o 1 14 0 2765.16 2933.24 94.65 o 2 14 0 241.39 92.69 70.55 o 3 14 0 1528.06 1369.30 97.11 o 4 14 0 672.98 10.37 147.41 o 5 14 0 266.91 3.43 110.98 o 6 14 0 1301.64 1194.85 89.40 o 7 14 0 1094.58 990.26 94.02 o 8 14 0 7.79 3.08 103.48 o 9 14 0 211.29 135.57 117.57 o 10 14 0 4.01 0.91 135.57 o 11 14 0 212.48 164.51 131.02 o 12 14 0 1.29 2.03 135.71 o 13 14 0 22.88 75.04 137.53 o 14 14 0 15.78 296.57 101.52 o 15 14 0 0.04 0.77 166.19 o 1 15 0 1396.56 1403.63 75.60 o 2 15 0 3252.64 3373.44 81.13 o 3 15 0 4164.88 3668.41 99.84 o 4 15 0 7214.26 6998.06 171.93 o 5 15 0 1992.54 1824.50 98.86 o 6 15 0 3782.30 4209.29 123.10 o 7 15 0 5343.13 5356.50 153.65 o 8 15 0 1995.87 2027.05 107.13 o 9 15 0 2285.50 2484.00 133.61 o 10 15 0 4172.17 4613.13 176.91 o 11 15 0 1778.42 1744.14 152.32 o 12 15 0 2270.28 2471.67 160.23 o 13 15 0 1362.53 1310.80 153.93 o 14 15 0 684.76 781.97 132.28 o 0 16 0 17127.97 17040.06 182.23 o 1 16 0 15650.15 16740.34 168.08 o 2 16 0 8137.77 8375.98 134.38 o 3 16 0 5129.01 5288.39 130.95 o 4 16 0 6485.75 7012.56 148.88 o 5 16 0 3566.31 4075.19 119.60 o 6 16 0 2314.91 2174.04 114.55 o 7 16 0 1000.80 1074.48 91.57 o 8 16 0 413.01 207.88 123.03 o 9 16 0 18.81 25.99 112.94 o 10 16 0 55.99 4.41 131.65 o 11 16 0 29.97 1.19 134.66 o 12 16 0 766.53 708.33 121.42 o 13 16 0 1234.57 1231.07 133.68 o 14 16 0 1590.28 1457.09 165.56 o 1 17 0 211.36 8.13 122.89 o 2 17 0 400.98 24.24 115.88 o 3 17 0 1491.89 1281.66 93.74 o 4 17 0 39.89 3.50 113.36 o 5 17 0 1000.08 851.19 95.22 o 6 17 0 2511.28 2619.36 114.90 o 7 17 0 2536.17 3008.00 116.51 o 8 17 0 1979.53 2145.04 119.46 o 9 17 0 1036.00 1239.55 98.93 o 10 17 0 373.88 444.34 106.64 o 11 17 0 1011.02 783.72 123.66 o 12 17 0 234.17 36.92 158.20 o 13 17 0 389.71 214.25 159.04 o 14 17 0 151.38 0.56 172.14 o 0 18 0 1978.78 2155.13 66.49 o 1 18 0 827.17 776.71 68.45 o 2 18 0 1097.70 1128.43 58.43 o 3 18 0 3051.90 3051.23 95.50 o 4 18 0 1305.66 1066.35 90.73 o 5 18 0 305.52 129.41 86.04 o 6 18 0 16.98 1.96 138.02 o 7 18 0 18.87 1.89 118.62 o 8 18 0 8.90 0.63 125.83 o 9 18 0 660.73 605.13 96.83 o 10 18 0 320.91 214.11 133.68 o 11 18 0 4.57 135.01 133.33 o 12 18 0 138.50 6.87 151.48 o 13 18 0 118.00 54.37 153.93 o 14 18 0 19.68 2.24 171.44 o 1 19 0 0.23 7.50 90.80 o 2 19 0 248.37 6.17 122.54 o 3 19 0 2084.81 1472.72 130.39 o 4 19 0 3614.17 3282.57 139.99 o 5 19 0 7933.96 7702.82 205.35 o 6 19 0 4688.90 4940.67 143.21 o 7 19 0 4011.66 3846.16 150.56 o 8 19 0 3211.77 3715.70 143.98 o 9 19 0 5106.74 4972.76 181.11 o 10 19 0 1809.47 1987.89 135.43 o 11 19 0 3448.14 3067.55 188.54 o 12 19 0 919.15 858.69 127.58 o 13 19 0 898.03 693.34 142.30 o 0 20 0 9063.17 9704.58 149.16 o 1 20 0 7640.19 7458.23 143.98 o 2 20 0 10303.77 10647.97 167.52 o 3 20 0 9860.85 10203.43 192.74 o 4 20 0 5189.77 5270.04 161.84 o 5 20 0 4118.06 4350.68 166.26 o 6 20 0 790.02 483.71 107.55 o 7 20 0 465.95 55.70 146.71 o 8 20 0 245.78 172.98 128.99 o 9 20 0 18.50 0.49 132.63 o 10 20 0 274.44 63.27 149.79 o 11 20 0 410.91 370.56 123.38 o 12 20 0 431.28 309.61 113.29 o 13 20 0 461.20 6.45 194.00 o 1 21 0 39.99 0.00 113.71 o 2 21 0 1014.94 809.78 116.02 o 3 21 0 1333.15 924.20 151.55 o 4 21 0 1927.39 1898.21 113.22 o 5 21 0 737.62 435.37 139.99 o 6 21 0 1045.85 1061.17 92.83 o 7 21 0 873.80 918.17 99.84 o 8 21 0 762.62 778.33 101.73 o 9 21 0 745.01 586.91 108.81 o 10 21 0 439.79 528.76 100.33 o 11 21 0 147.68 158.97 99.63 o 12 21 0 225.73 7.29 155.33 o 13 21 0 18.52 64.39 135.85 o 0 22 0 2773.78 2459.41 91.64 o 1 22 0 988.53 1061.94 72.65 o 2 22 0 648.63 574.79 95.71 o 3 22 0 33.71 4.13 129.55 o 4 22 0 214.71 5.46 146.22 o 5 22 0 191.25 1.33 138.86 o 6 22 0 47.15 1.89 140.20 o 7 22 0 24.27 1.33 151.76 o 8 22 0 123.51 1.26 159.18 o 9 22 0 43.58 6.03 150.84 o 10 22 0 91.18 9.81 138.86 o 11 22 0 1.50 35.17 127.65 o 12 22 0 73.96 4.83 153.44 o 1 23 0 642.39 168.71 147.41 o 2 23 0 3259.13 2860.94 116.37 o 3 23 0 3910.10 4137.41 126.88 o 4 23 0 3423.52 3281.10 136.27 o 5 23 0 2836.56 2628.61 147.83 o 6 23 0 4423.50 4296.24 171.58 o 7 23 0 5129.79 5562.48 182.72 o 8 23 0 4827.10 5496.97 184.47 o 9 23 0 2960.33 3050.67 163.60 o 10 23 0 1415.15 1326.28 129.48 o 11 23 0 607.27 271.07 171.58 o 12 23 0 1136.00 1015.56 155.96 o 0 24 0 8548.84 9159.35 172.21 o 1 24 0 6587.22 6511.76 154.70 o 2 24 0 5167.50 5547.28 161.42 o 3 24 0 3282.04 2888.26 140.55 o 4 24 0 2163.05 2465.71 119.74 o 5 24 0 1578.55 1221.54 127.44 o 6 24 0 1019.33 960.56 116.79 o 7 24 0 380.02 187.07 144.26 o 8 24 0 72.47 9.46 158.41 o 9 24 0 5.04 10.02 133.75 o 10 24 0 60.36 0.21 139.42 o 11 24 0 223.33 127.93 147.13 o 1 25 0 30.82 0.28 130.25 o 2 25 0 166.27 3.78 130.81 o 3 25 0 161.83 0.91 126.81 o 4 25 0 444.86 283.05 99.91 o 5 25 0 608.41 578.23 107.48 o 6 25 0 583.11 675.54 99.63 o 7 25 0 500.59 307.15 138.86 o 8 25 0 273.17 303.65 126.18 o 9 25 0 337.90 400.83 131.58 o 10 25 0 318.40 224.41 138.79 o 11 25 0 122.34 142.30 137.04 o 0 26 0 214.56 108.60 105.93 o 1 26 0 140.50 301.76 69.85 o 2 26 0 234.32 102.36 113.50 o 3 26 0 626.27 394.03 136.48 o 4 26 0 1032.44 779.87 108.74 o 5 26 0 1021.86 1084.29 109.02 o 6 26 0 1445.43 1235.48 133.54 o 7 26 0 614.48 166.68 166.47 o 8 26 0 39.51 2.80 132.28 o 9 26 0 26.69 7.71 148.95 o 10 26 0 54.92 163.46 131.51 o 1 27 0 6.12 6.52 127.16 o 2 27 0 156.11 98.16 110.91 o 3 27 0 561.42 135.78 151.83 o 4 27 0 685.07 149.09 163.53 o 5 27 0 676.61 451.97 151.20 o 6 27 0 1280.51 1414.14 123.94 o 7 27 0 1246.46 1212.01 127.72 o 8 27 0 915.95 638.83 168.29 o 9 27 0 1145.71 1220.56 126.81 o 10 27 0 1300.36 1524.63 138.72 o 0 28 0 3941.28 4189.25 136.34 o 1 28 0 2964.26 2837.75 121.70 o 2 28 0 2395.46 2472.51 108.39 o 3 28 0 3083.40 2986.14 124.01 o 4 28 0 2293.31 2212.93 134.03 o 5 28 0 1341.62 1024.39 121.42 o 6 28 0 456.34 249.42 152.53 o 7 28 0 217.77 5.82 142.58 o 8 28 0 54.78 17.31 138.65 o 9 28 0 0.12 0.14 129.76 o 1 29 0 9.16 5.25 141.04 o 2 29 0 719.21 655.37 147.76 o 3 29 0 415.64 293.21 108.46 o 4 29 0 213.27 260.98 137.11 o 5 29 0 333.61 183.28 105.72 o 6 29 0 383.78 10.72 156.59 o 7 29 0 288.78 181.18 94.37 o 8 29 0 160.38 4.90 150.21 o 0 30 0 487.01 615.71 84.64 o 1 30 0 592.27 484.13 102.36 o 2 30 0 448.33 202.34 134.87 o 3 30 0 702.63 357.53 154.42 o 4 30 0 439.30 7.78 155.12 o 5 30 0 346.80 1.05 166.89 o 6 30 0 320.16 0.21 190.36 o 7 30 0 138.66 134.87 142.79 o 8 30 0 305.12 296.65 123.59 o 1 31 0 124.52 3.01 157.22 o 2 31 0 518.76 573.74 112.80 o 3 31 0 825.50 511.32 168.50 o 4 31 0 814.52 769.29 124.36 o 5 31 0 1263.96 1217.06 141.81 o 6 31 0 1024.09 1164.44 127.93 o 7 31 0 757.52 853.57 121.21 o 0 32 0 2561.15 2888.47 131.58 o 1 32 0 3031.15 2992.93 143.07 o 2 32 0 1754.98 2006.73 119.53 o 3 32 0 1018.84 869.90 128.49 o 4 32 0 1145.04 1119.67 134.80 o 5 32 0 554.31 523.16 119.46 o 6 32 0 318.24 163.88 138.16 o 1 33 0 1.83 0.07 159.81 o 2 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