#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202909.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_2202909_Fobs loop_ _publ_author_name 'Zeng, Xi-Rui' 'Peng, Shie-Ming' 'Lee, Gene-Hsiang' _publ_section_title ; The binuclear copper(II) complex \m-chloro-\m-methoxy-bis[chloro(di-2-pyridylamine)copper(II)] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1168 _journal_page_last m1170 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.672 _cell_angle_gamma 90.000 _cell_length_a 16.9245 _cell_length_b 7.6655 _cell_length_c 19.2417 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file su6053Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ic8683 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 352.52 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 99916.05 105503.30 1819.59 o 4 0 0 22234.33 22535.42 425.58 o 6 0 0 67985.48 67771.84 1047.72 o 8 0 0 104893.59 112125.18 1749.77 o 10 0 0 4932.74 4858.98 143.26 o 12 0 0 2572.42 2378.22 154.90 o 14 0 0 7908.21 8365.51 216.56 o 16 0 0 385.54 433.90 101.78 o 18 0 0 8.83 62.66 188.94 o 20 0 0 3.16 -97.06 267.80 o 1 1 0 111502.95 108405.70 1033.87 o 3 1 0 9191.00 9091.09 108.26 o 5 1 0 10612.67 10436.68 174.42 o 7 1 0 34583.10 34036.39 413.57 o 9 1 0 8654.61 8516.57 118.45 o 11 1 0 813.53 907.54 89.05 o 13 1 0 2409.10 2381.14 75.45 o 15 1 0 1555.34 1606.90 115.91 o 17 1 0 404.39 564.72 110.47 o 19 1 0 1086.41 839.39 180.67 o 0 2 0 27556.51 26053.68 483.62 o 2 2 0 7730.05 8162.92 97.28 o 4 2 0 876.27 717.01 58.33 o 6 2 0 2076.79 1792.77 43.94 o 8 2 0 6184.03 5883.69 79.88 o 10 2 0 530.93 584.01 48.48 o 12 2 0 241.53 226.76 53.43 o 14 2 0 142.73 49.99 103.12 o 16 2 0 957.31 738.62 80.96 o 18 2 0 124.54 168.48 170.14 o 1 3 0 19237.70 17939.29 213.20 o 3 3 0 9791.42 8367.35 113.89 o 5 3 0 9972.90 9184.67 117.18 o 7 3 0 9565.25 9622.11 116.93 o 9 3 0 6507.30 6579.80 156.04 o 11 3 0 3879.91 3866.53 91.73 o 13 3 0 6.38 69.08 63.68 o 15 3 0 345.72 336.13 83.18 o 17 3 0 582.04 656.61 146.91 o 19 3 0 549.15 923.12 273.66 o 0 4 0 3.72 -2.54 65.47 o 2 4 0 7013.97 6531.89 124.36 o 4 4 0 19340.71 18164.01 304.13 o 6 4 0 1016.64 1081.28 45.50 o 8 4 0 26.31 65.83 51.81 o 10 4 0 5510.91 5702.03 120.69 o 12 4 0 178.96 170.17 68.16 o 14 4 0 462.79 459.22 86.71 o 16 4 0 10.77 -13.94 120.77 o 18 4 0 2327.64 1726.65 229.41 o 1 5 0 3721.84 3383.03 75.26 o 3 5 0 4.52 10.63 44.62 o 5 5 0 1278.46 1336.49 68.26 o 7 5 0 5172.26 5096.08 95.37 o 9 5 0 891.13 955.50 61.79 o 11 5 0 263.91 299.30 67.19 o 13 5 0 1181.90 1165.72 99.21 o 15 5 0 2293.72 2228.32 256.58 o 17 5 0 14.94 192.52 213.79 o 0 6 0 6042.73 5888.30 147.66 o 2 6 0 393.17 344.21 53.40 o 4 6 0 1011.38 934.95 71.88 o 6 6 0 4064.94 3971.98 148.16 o 8 6 0 3509.68 3463.19 94.85 o 10 6 0 67.34 147.62 76.61 o 12 6 0 402.01 606.20 136.28 o 14 6 0 715.61 694.26 156.92 o 16 6 0 284.37 868.55 522.69 o 1 7 0 1260.93 1220.38 100.87 o 3 7 0 1238.85 1274.38 83.25 o 5 7 0 3346.84 3252.98 200.68 o 7 7 0 1016.38 1122.71 101.72 o 9 7 0 15.17 197.36 92.36 o 11 7 0 17.15 84.10 143.56 o 13 7 0 147.14 363.60 191.86 o 0 8 0 3213.15 3065.11 146.61 o 2 8 0 3132.13 3187.41 117.20 o 4 8 0 6314.45 6737.22 402.23 o 6 8 0 2164.31 2420.75 145.24 o 8 8 0 657.08 894.64 153.46 o 10 8 0 685.55 424.68 183.33 o 12 8 0 372.99 383.82 419.96 o 1 9 0 1787.90 1780.10 259.94 o 3 9 0 1140.01 1530.73 142.82 o 5 9 0 1328.40 1781.45 219.14 o 7 9 0 668.62 517.70 194.54 o -19 1 1 917.86 1022.30 157.15 o -17 1 1 103.28 125.92 94.82 o -15 1 1 179.25 163.77 72.38 o -13 1 1 3846.28 3856.68 100.29 o -11 1 1 8455.28 8735.76 128.51 o -9 1 1 9564.42 10680.04 129.29 o -7 1 1 6367.80 7262.41 113.39 o -5 1 1 19411.42 20610.60 323.72 o -3 1 1 21328.02 22908.44 244.14 o -1 1 1 7714.06 7911.32 92.07 o 1 1 1 6038.09 6905.13 85.22 o 3 1 1 5529.45 6721.50 83.02 o 5 1 1 136.13 257.63 61.70 o 7 1 1 2644.36 2881.54 62.20 o 9 1 1 397.77 348.32 42.91 o 11 1 1 53.06 108.19 46.45 o 13 1 1 626.11 737.96 63.26 o 15 1 1 659.63 668.77 77.00 o 17 1 1 1706.56 1752.91 139.76 o 19 1 1 54.24 147.48 179.34 o -20 2 1 140.71 137.35 238.98 o -18 2 1 357.55 333.21 283.41 o -16 2 1 1114.86 1102.77 121.35 o -14 2 1 160.14 26.05 59.75 o -12 2 1 4583.17 4465.72 133.14 o -10 2 1 1573.41 1520.23 58.28 o -8 2 1 163.25 205.36 49.04 o -6 2 1 20201.84 21038.25 296.28 o -4 2 1 9880.16 9283.77 127.04 o -2 2 1 8293.54 8439.72 102.20 o 0 2 1 101.13 322.80 67.36 o 2 2 1 124270.53 121364.45 1223.05 o 4 2 1 414.76 373.62 27.16 o 6 2 1 12014.19 12624.98 148.31 o 8 2 1 348.54 574.86 72.66 o 10 2 1 4575.46 4886.57 145.85 o 12 2 1 5532.62 5606.24 170.96 o 14 2 1 1983.58 2155.09 136.77 o 16 2 1 69.60 186.75 100.25 o 18 2 1 320.82 261.61 159.39 o -19 3 1 622.63 594.96 195.17 o -17 3 1 19.41 24.53 139.44 o -15 3 1 95.98 206.25 94.36 o -13 3 1 6808.02 6867.51 127.77 o -11 3 1 2906.58 2722.59 118.36 o -9 3 1 2599.37 2513.92 55.69 o -7 3 1 1522.60 1201.53 41.77 o -5 3 1 14834.73 13493.64 163.22 o -3 3 1 4248.86 3576.03 60.48 o -1 3 1 41.49 136.75 35.18 o 1 3 1 11497.56 9974.68 127.99 o 3 3 1 19812.09 17924.39 208.02 o 5 3 1 1001.69 987.02 39.86 o 7 3 1 1853.25 1792.33 74.24 o 9 3 1 5161.45 5418.41 95.37 o 11 3 1 88.79 110.33 82.50 o 13 3 1 5298.13 5122.40 112.23 o 15 3 1 1317.59 1307.94 152.92 o 17 3 1 270.89 17.94 146.45 o -18 4 1 1673.63 1575.13 210.24 o -16 4 1 1762.10 1835.48 142.57 o -14 4 1 4955.62 4482.59 128.19 o -12 4 1 7808.99 8121.26 255.03 o -10 4 1 11443.90 11725.69 214.02 o -8 4 1 15508.50 15410.64 187.96 o -6 4 1 16582.08 15202.22 181.14 o -4 4 1 21122.04 18735.31 224.34 o -2 4 1 15683.85 13890.91 169.82 o 0 4 1 9170.19 8003.89 121.35 o 2 4 1 21864.37 19906.39 253.01 o 4 4 1 783.55 536.03 45.84 o 6 4 1 2056.07 2086.04 83.69 o 8 4 1 2887.22 2996.45 104.38 o 10 4 1 4128.65 4412.63 90.77 o 12 4 1 2580.25 2449.75 88.01 o 14 4 1 149.44 151.59 230.87 o 16 4 1 129.12 312.15 144.95 o 18 4 1 940.74 1048.16 221.66 o -17 5 1 1323.76 938.03 191.98 o -15 5 1 2044.40 1927.83 184.39 o -13 5 1 1758.61 1694.25 142.08 o -11 5 1 706.65 619.97 71.92 o -9 5 1 12159.75 12680.74 163.75 o -7 5 1 8733.24 8812.35 129.43 o -5 5 1 10804.75 10474.69 180.84 o -3 5 1 11795.95 11126.45 195.95 o -1 5 1 14808.34 14247.42 208.76 o 1 5 1 10107.63 9733.10 147.35 o 3 5 1 1303.14 1239.48 68.58 o 5 5 1 1379.22 1331.98 63.82 o 7 5 1 700.99 744.20 58.30 o 9 5 1 1897.94 1990.12 90.03 o 11 5 1 823.10 929.17 77.47 o 13 5 1 275.91 319.43 105.80 o 15 5 1 587.60 546.18 162.26 o 17 5 1 1883.56 1883.63 490.13 o -16 6 1 1013.29 611.25 190.90 o -14 6 1 594.03 693.42 157.14 o -12 6 1 40.11 188.82 98.13 o -10 6 1 503.12 711.38 132.31 o -8 6 1 9460.56 9701.85 160.12 o -6 6 1 1234.65 1586.03 81.55 o -4 6 1 3116.49 3260.19 91.71 o -2 6 1 10272.02 10664.53 161.48 o 0 6 1 5499.05 5631.21 143.37 o 2 6 1 360.15 428.44 63.50 o 4 6 1 236.62 382.19 65.79 o 6 6 1 1460.33 1389.18 75.05 o 8 6 1 68.87 74.42 73.85 o 10 6 1 224.07 267.42 105.56 o 12 6 1 490.49 272.98 107.65 o 14 6 1 257.92 342.33 169.98 o -13 7 1 449.18 174.29 192.87 o -11 7 1 437.78 477.57 138.98 o -9 7 1 9339.96 9597.72 250.94 o -7 7 1 4923.55 5738.21 145.26 o -5 7 1 1941.85 2098.14 102.83 o -3 7 1 2310.10 2411.23 85.33 o -1 7 1 7306.66 7513.25 168.32 o 1 7 1 4463.05 4676.28 137.73 o 3 7 1 312.60 347.73 80.19 o 5 7 1 1218.02 1542.78 93.51 o 7 7 1 319.42 368.58 81.06 o 9 7 1 214.56 129.11 110.18 o 11 7 1 149.27 135.06 187.32 o 13 7 1 345.35 397.66 209.73 o -12 8 1 630.72 575.88 195.05 o -10 8 1 1187.55 1204.07 181.30 o -8 8 1 3952.83 3860.56 196.77 o -6 8 1 17.85 37.30 134.85 o -4 8 1 387.72 454.78 114.98 o -2 8 1 1847.41 2071.52 106.38 o 0 8 1 2210.71 2437.96 133.09 o 2 8 1 280.95 339.07 102.50 o 4 8 1 1024.65 1252.87 111.74 o 6 8 1 1315.32 1409.19 144.93 o 8 8 1 135.34 38.06 151.95 o 10 8 1 1.30 -125.75 186.57 o -7 9 1 52.07 70.27 233.88 o -5 9 1 69.57 -108.86 181.60 o -3 9 1 208.92 -1.28 135.76 o -1 9 1 15.34 21.35 107.84 o 1 9 1 36.54 133.55 105.56 o 3 9 1 81.76 215.36 155.74 o 5 9 1 66.00 188.36 191.44 o 7 9 1 269.24 449.81 231.36 o -20 0 2 525.72 380.28 271.74 o -18 0 2 9816.37 9480.78 533.02 o -16 0 2 17873.71 17715.80 585.27 o -14 0 2 5563.90 5612.49 237.22 o -12 0 2 20965.92 21617.73 742.64 o -10 0 2 51527.75 50557.27 1722.32 o -8 0 2 75567.91 76999.27 1622.62 o -6 0 2 32930.50 32092.21 487.06 o -4 0 2 101967.77 108770.09 1708.12 o -2 0 2 2806.59 3058.62 54.58 o 0 0 2 1033.00 757.79 484.13 o 2 0 2 18.57 59.51 26.54 o 4 0 2 44986.09 45901.18 884.57 o 6 0 2 708.49 625.53 55.20 o 8 0 2 8347.69 9107.64 214.05 o 10 0 2 1572.75 1703.66 82.46 o 12 0 2 1535.89 1878.80 390.75 o 14 0 2 2095.72 2011.40 126.44 o 16 0 2 4590.21 4613.38 255.13 o 18 0 2 431.02 385.51 432.87 o -19 1 2 1211.98 1311.21 216.31 o -17 1 2 10928.77 10284.08 304.18 o -15 1 2 2678.66 3084.02 100.91 o -13 1 2 3646.23 3763.00 188.43 o -11 1 2 18204.45 18194.30 236.69 o -9 1 2 30564.06 30482.08 362.54 o -7 1 2 53432.31 55529.50 715.30 o -5 1 2 5484.37 4856.26 61.89 o -3 1 2 24282.13 24331.21 241.63 o -1 1 2 5061.51 4972.82 74.40 o 1 1 2 24775.56 24152.29 295.33 o 3 1 2 3041.30 3407.53 57.35 o 5 1 2 2574.26 2557.74 49.56 o 7 1 2 1291.76 1317.16 54.23 o 9 1 2 11800.51 11607.99 171.33 o 11 1 2 613.29 779.85 68.08 o 13 1 2 4367.41 4582.16 97.54 o 15 1 2 8291.41 8506.97 226.89 o 17 1 2 5091.64 5085.54 232.65 o 19 1 2 46.41 387.62 198.23 o -20 2 2 133.99 202.67 185.42 o -18 2 2 2513.44 2243.72 185.59 o -16 2 2 3817.87 3798.55 138.44 o -14 2 2 2659.24 2870.53 99.71 o -12 2 2 3805.68 3708.80 155.02 o -10 2 2 3457.90 3159.27 105.77 o -8 2 2 13625.42 13727.39 147.56 o -6 2 2 12836.46 12784.49 136.10 o -4 2 2 6437.24 6337.02 75.81 o -2 2 2 58.92 37.12 25.10 o 0 2 2 35464.85 34748.59 380.04 o 2 2 2 10741.88 11352.67 151.72 o 4 2 2 95.42 159.92 30.19 o 6 2 2 4212.54 4025.31 72.08 o 8 2 2 2322.35 2074.27 57.82 o 10 2 2 1648.00 1643.50 61.93 o 12 2 2 2940.49 3140.64 113.90 o 14 2 2 9197.25 9044.63 161.20 o 16 2 2 6467.38 6339.42 208.20 o 18 2 2 1629.92 1264.13 199.92 o -19 3 2 1059.13 907.05 188.98 o -17 3 2 2893.95 2843.79 143.50 o -15 3 2 4575.80 3991.81 103.28 o -13 3 2 11480.49 11558.73 222.43 o -11 3 2 6100.27 6015.86 142.88 o -9 3 2 1435.99 1288.23 47.75 o -7 3 2 10833.36 9613.29 145.42 o -5 3 2 9273.96 8273.77 99.55 o -3 3 2 7606.28 7019.15 98.46 o -1 3 2 1341.36 1152.13 46.59 o 1 3 2 33622.74 31515.54 342.68 o 3 3 2 5070.33 4980.12 70.02 o 5 3 2 22.91 -13.66 45.31 o 7 3 2 0.59 53.04 38.86 o 9 3 2 1080.63 1070.07 62.36 o 11 3 2 553.35 554.45 71.23 o 13 3 2 909.90 997.82 84.26 o 15 3 2 11.87 -39.30 111.48 o 17 3 2 983.75 937.22 184.11 o -18 4 2 97.07 164.28 180.12 o -16 4 2 317.51 310.49 155.56 o -14 4 2 2894.70 3128.37 104.12 o -12 4 2 2434.82 2498.84 73.82 o -10 4 2 19.83 41.62 52.21 o -8 4 2 424.21 506.28 45.78 o -6 4 2 7696.81 6943.33 102.40 o -4 4 2 123.06 301.17 58.44 o -2 4 2 121.15 111.61 35.82 o 0 4 2 7018.63 6498.31 117.85 o 2 4 2 1752.31 1437.30 48.89 o 4 4 2 7503.69 7510.26 150.53 o 6 4 2 1815.15 1886.43 62.84 o 8 4 2 622.93 708.42 65.79 o 10 4 2 149.73 167.70 90.13 o 12 4 2 1027.07 1143.14 83.91 o 14 4 2 5.02 106.20 145.56 o 16 4 2 9.13 32.49 154.54 o -17 5 2 1252.05 1119.70 184.16 o -15 5 2 702.77 613.42 119.78 o -13 5 2 579.89 688.32 79.64 o -11 5 2 3003.51 2814.86 81.57 o -9 5 2 2419.65 2472.74 180.18 o -7 5 2 94.87 8.86 62.78 o -5 5 2 129.21 161.07 49.11 o -3 5 2 7165.16 6803.54 103.28 o -1 5 2 8217.25 8094.93 130.50 o 1 5 2 16.22 51.50 45.02 o 3 5 2 1001.31 983.41 73.99 o 5 5 2 13340.89 13363.03 184.88 o 7 5 2 4093.14 4116.27 82.94 o 9 5 2 38.80 48.53 74.59 o 11 5 2 975.33 1073.47 90.26 o 13 5 2 2617.14 2620.47 132.12 o 15 5 2 0.94 73.41 163.65 o -16 6 2 635.82 556.73 185.78 o -14 6 2 196.36 212.67 135.17 o -12 6 2 1826.68 1766.41 156.91 o -10 6 2 471.54 558.39 86.60 o -8 6 2 821.81 909.20 89.89 o -6 6 2 188.27 148.01 65.30 o -4 6 2 3578.61 3575.79 83.42 o -2 6 2 1431.86 1466.27 66.98 o 0 6 2 731.51 633.34 50.93 o 2 6 2 1.84 67.38 59.93 o 4 6 2 312.31 550.57 117.25 o 6 6 2 54.45 122.15 80.25 o 8 6 2 277.05 330.89 70.17 o 10 6 2 137.79 252.03 81.64 o 12 6 2 33.32 22.07 113.08 o 14 6 2 722.49 634.92 173.35 o -15 7 2 206.56 154.98 279.34 o -13 7 2 1194.12 579.49 149.00 o -11 7 2 460.12 687.79 165.67 o -9 7 2 40.72 -46.81 100.60 o -7 7 2 840.59 1070.61 98.48 o -5 7 2 1282.17 1566.41 91.51 o -3 7 2 74.58 142.97 72.12 o -1 7 2 8.37 -51.81 60.18 o 1 7 2 259.40 192.59 72.14 o 3 7 2 682.65 746.31 103.98 o 5 7 2 2528.29 2558.53 111.32 o 7 7 2 1456.30 1273.54 94.48 o 9 7 2 326.42 55.44 173.04 o 11 7 2 750.35 237.04 187.52 o 13 7 2 1793.06 1049.95 210.81 o -12 8 2 5373.22 4731.18 340.48 o -10 8 2 589.54 582.78 181.11 o -8 8 2 1235.40 983.36 143.72 o -6 8 2 3992.27 4408.07 232.51 o -4 8 2 1991.66 2265.39 133.30 o -2 8 2 178.31 271.31 80.93 o 0 8 2 2149.93 2334.18 170.29 o 2 8 2 636.06 636.04 127.49 o 4 8 2 149.15 215.35 115.45 o 6 8 2 34.68 29.18 138.45 o 8 8 2 310.21 248.75 153.55 o 10 8 2 5.79 134.14 204.46 o -9 9 2 371.22 443.08 250.27 o -7 9 2 2728.28 3269.93 573.19 o -5 9 2 4189.35 4551.46 418.13 o -3 9 2 1161.56 1504.40 193.53 o -1 9 2 204.00 260.63 256.35 o 1 9 2 2619.86 3242.28 173.62 o 3 9 2 1068.97 1175.90 199.55 o 5 9 2 82.75 -2.68 190.38 o 7 9 2 95.54 -247.86 187.27 o -21 1 3 1064.54 676.15 200.44 o -19 1 3 392.88 131.35 158.08 o -17 1 3 563.94 667.77 114.59 o -15 1 3 4538.36 4547.59 137.78 o -13 1 3 3846.19 4182.58 97.68 o -11 1 3 9.39 95.18 43.40 o -9 1 3 201.92 232.69 34.19 o -7 1 3 8517.50 8944.78 117.69 o -5 1 3 4499.11 4639.83 62.73 o -3 1 3 4260.63 4872.58 58.24 o -1 1 3 3743.03 3220.56 43.69 o 1 1 3 428.53 931.06 52.06 o 3 1 3 635.04 584.34 47.36 o 5 1 3 2350.60 2447.22 49.59 o 7 1 3 1752.98 1645.45 45.64 o 9 1 3 570.65 664.03 51.65 o 11 1 3 938.89 928.40 63.78 o 13 1 3 557.19 506.31 67.04 o 15 1 3 18.64 106.89 87.65 o 17 1 3 1204.01 1474.99 153.36 o 19 1 3 528.43 524.21 214.79 o -20 2 3 1120.33 769.27 191.60 o -18 2 3 15.67 197.75 137.18 o -16 2 3 2153.81 2163.35 112.65 o -14 2 3 9581.49 9806.39 170.58 o -12 2 3 225.13 217.19 57.28 o -10 2 3 296.65 304.15 52.98 o -8 2 3 5458.02 5279.78 130.84 o -6 2 3 5543.21 5304.36 72.42 o -4 2 3 5554.71 5853.76 70.06 o -2 2 3 0.68 15.00 29.51 o 0 2 3 23725.31 24305.10 273.70 o 2 2 3 11951.01 11873.34 156.37 o 4 2 3 35332.01 35766.88 411.57 o 6 2 3 1495.23 1574.63 48.96 o 8 2 3 4315.02 4647.86 107.18 o 10 2 3 6052.53 6117.21 110.28 o 12 2 3 13399.12 13904.68 210.53 o 14 2 3 1251.60 1260.67 116.89 o 16 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