#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/46/2234678.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_2234678_Fobs loop_ _publ_author_name 'Shi, Fengjuan' 'Deng, Jiguang' 'Dai, Hongxing' _publ_section_title ; Poly[[dodecaaquabis(\m~3~-pyridine-2,6-dicarboxylato)tetrakis(\m~2~-pyridine-2,6-dicarboxylato)tricalciumdieuropium(III)] 10.5-hydrate] ; _journal_coeditor_code HY2534 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m685 _journal_page_last m686 _journal_volume 68 _journal_year 2012 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.685 _cell_angle_gamma 90.000 _cell_length_a 16.0697 _cell_length_b 9.4711 _cell_length_c 23.5398 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file hy2534Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 395.38 _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, -y, -z' 'x, -y, 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 51259.12 26727.25 6240.80 o 2 0 0 18510.72 15426.38 143.51 o 3 0 0 392.20 592.80 42.54 o 4 0 0 10208.52 11360.99 280.90 o 5 0 0 19616.43 18050.61 371.49 o 6 0 0 18191.76 19979.29 440.51 o 7 0 0 27577.44 28525.03 705.85 o 8 0 0 1068.87 1123.74 88.58 o 9 0 0 26434.08 28087.60 3380.06 o 10 0 0 73253.31 73952.05 1403.58 o 11 0 0 27.06 107.68 102.91 o 12 0 0 7875.23 8584.17 763.60 o 13 0 0 2527.31 2360.32 510.32 o 14 0 0 5334.58 4885.63 582.61 o 15 0 0 17328.79 17912.03 983.59 o 16 0 0 1398.84 1634.42 851.24 o 17 0 0 10657.06 10959.02 1082.32 o 18 0 0 1023.15 1591.17 287.23 o 0 1 0 63864.23 57240.73 624.76 o 1 1 0 1235.24 1931.56 70.74 o 2 1 0 106649.72 94674.52 2290.50 o 3 1 0 23617.96 24661.51 449.17 o 4 1 0 654.51 826.91 36.84 o 5 1 0 23691.97 21727.82 275.26 o 6 1 0 225.39 228.78 31.36 o 7 1 0 33683.19 32927.13 647.42 o 8 1 0 60094.89 57775.49 741.40 o 9 1 0 11940.60 11676.43 243.98 o 10 1 0 13334.37 13845.96 744.89 o 11 1 0 4683.03 4786.03 256.98 o 12 1 0 32379.80 32261.43 1088.31 o 13 1 0 5080.22 5060.35 336.54 o 14 1 0 64.59 197.44 131.95 o 15 1 0 18754.50 18532.67 966.29 o 16 1 0 2227.23 2142.45 387.59 o 17 1 0 9214.34 10483.25 705.69 o 18 1 0 4400.31 4566.49 587.03 o 0 2 0 119734.23 109484.31 1136.87 o 1 2 0 411.89 738.67 36.04 o 2 2 0 7822.69 8125.34 164.60 o 3 2 0 12994.77 12908.92 276.65 o 4 2 0 46119.88 43174.74 728.44 o 5 2 0 34740.71 36289.25 586.99 o 6 2 0 33818.46 35434.33 566.31 o 7 2 0 36312.48 36839.45 826.77 o 8 2 0 1859.15 2109.53 94.81 o 9 2 0 7763.19 8271.95 257.15 o 10 2 0 36716.89 38075.80 699.99 o 11 2 0 163.74 400.04 64.73 o 12 2 0 9093.37 9192.13 371.78 o 13 2 0 5574.08 6404.28 495.26 o 14 2 0 16313.71 17208.80 670.07 o 15 2 0 15868.48 15903.22 767.55 o 16 2 0 30.64 172.50 199.92 o 17 2 0 2971.25 3395.18 265.02 o 0 3 0 1292.98 1168.07 89.43 o 1 3 0 841.31 1000.99 43.12 o 2 3 0 29313.27 29913.76 384.11 o 3 3 0 20207.67 17812.73 205.18 o 4 3 0 7671.55 7934.40 172.00 o 5 3 0 33760.31 32737.46 320.62 o 6 3 0 9969.54 10331.19 144.79 o 7 3 0 33883.49 33208.49 692.31 o 8 3 0 37370.90 37755.27 1262.42 o 9 3 0 2557.67 2628.22 130.95 o 10 3 0 2517.25 2431.59 120.19 o 11 3 0 5.03 74.49 58.06 o 12 3 0 28384.61 28596.45 978.02 o 13 3 0 8040.21 8734.81 429.10 o 14 3 0 1670.88 1664.79 126.61 o 15 3 0 8913.68 10108.62 519.87 o 16 3 0 1913.18 1885.32 216.90 o 17 3 0 9029.44 9792.81 660.32 o 0 4 0 47423.54 46244.28 831.50 o 1 4 0 1985.98 2509.87 75.01 o 2 4 0 4370.89 4537.48 117.32 o 3 4 0 15875.13 16365.29 257.20 o 4 4 0 24675.20 24382.39 326.92 o 5 4 0 31632.17 31898.00 585.51 o 6 4 0 5310.57 5060.58 139.69 o 7 4 0 19854.37 18823.15 309.53 o 8 4 0 556.36 864.59 79.68 o 9 4 0 8986.28 8562.64 212.48 o 10 4 0 20191.46 20489.43 457.62 o 11 4 0 153.49 259.81 96.77 o 12 4 0 7929.76 7678.62 464.32 o 13 4 0 4593.83 4586.86 351.29 o 14 4 0 8527.32 9231.85 478.01 o 15 4 0 12724.09 13457.08 686.26 o 16 4 0 3039.13 3515.40 346.39 o 17 4 0 6840.51 7358.72 587.33 o 0 5 0 53272.26 52080.79 2032.35 o 1 5 0 4833.89 4914.13 149.58 o 2 5 0 100640.95 101021.38 1775.03 o 3 5 0 37961.47 39322.60 606.46 o 4 5 0 1507.41 1819.57 116.88 o 5 5 0 6928.60 6124.55 238.49 o 6 5 0 70.95 97.47 34.85 o 7 5 0 25047.71 24804.55 388.02 o 8 5 0 23299.95 22252.54 448.14 o 9 5 0 2462.09 2224.32 125.18 o 10 5 0 4656.97 4540.37 234.24 o 11 5 0 2805.11 2878.53 129.89 o 12 5 0 36251.58 37022.46 851.13 o 13 5 0 12318.99 12144.41 519.73 o 14 5 0 34.07 101.88 72.70 o 15 5 0 5655.41 6201.47 497.08 o 16 5 0 1548.31 1783.14 636.35 o 0 6 0 40992.50 43528.36 1859.27 o 1 6 0 6954.16 6692.67 294.66 o 2 6 0 10862.19 10844.69 224.55 o 3 6 0 15289.36 15868.81 300.11 o 4 6 0 9197.26 9378.41 326.06 o 5 6 0 23467.58 24070.70 462.33 o 6 6 0 9822.87 9968.93 275.90 o 7 6 0 13393.25 13131.21 254.04 o 8 6 0 2163.33 2340.98 112.33 o 9 6 0 14608.18 13726.02 359.70 o 10 6 0 24102.62 24391.84 629.91 o 11 6 0 41.66 163.15 92.30 o 12 6 0 3383.59 3520.08 361.61 o 13 6 0 3907.07 4500.91 364.02 o 14 6 0 6215.01 6681.47 527.17 o 15 6 0 9980.50 9711.56 531.20 o 0 7 0 34493.81 35795.46 1026.27 o 1 7 0 1571.02 1413.44 94.57 o 2 7 0 31822.50 30907.01 997.62 o 3 7 0 21024.22 21338.45 429.04 o 4 7 0 12.71 123.79 56.41 o 5 7 0 11371.18 11303.54 353.47 o 6 7 0 2514.35 2713.36 163.16 o 7 7 0 22739.66 22035.92 781.79 o 8 7 0 15910.58 14402.98 862.06 o 9 7 0 3568.57 2946.47 269.58 o 10 7 0 3181.43 3255.47 355.64 o 11 7 0 59.86 181.98 93.17 o 12 7 0 13795.07 14003.76 771.40 o 13 7 0 6055.06 5705.35 488.58 o 14 7 0 298.58 411.02 191.11 o 0 8 0 7757.35 8169.67 638.68 o 1 8 0 1156.53 1033.73 185.60 o 2 8 0 2847.65 2828.45 213.35 o 3 8 0 4954.77 5608.26 340.26 o 4 8 0 14390.15 14724.33 358.64 o 5 8 0 34761.39 34264.58 1026.02 o 6 8 0 2977.08 2780.83 285.26 o 7 8 0 14306.88 14725.29 537.19 o 8 8 0 2094.82 2177.80 270.99 o 9 8 0 4208.68 3997.53 329.43 o 10 8 0 13704.20 13819.07 720.17 o 11 8 0 42.03 69.99 66.62 o 12 8 0 2573.43 2605.15 364.15 o 0 9 0 2712.12 2747.21 214.33 o 1 9 0 824.48 877.94 134.99 o 2 9 0 13935.11 14699.27 628.88 o 3 9 0 11761.93 11205.87 800.34 o 4 9 0 393.77 418.50 164.90 o 5 9 0 11464.22 11001.43 503.87 o 6 9 0 348.92 551.93 182.94 o 7 9 0 12976.38 12688.77 687.57 o 8 9 0 6621.14 6755.93 457.68 o 9 9 0 2583.29 2264.86 313.67 o 10 9 0 3744.50 3891.08 430.15 o 0 10 0 66316.62 67924.86 2275.46 o 1 10 0 8049.91 7351.04 349.55 o 2 10 0 943.01 1150.36 180.44 o 3 10 0 1072.27 1222.28 202.94 o 4 10 0 5623.91 5378.00 606.60 o 5 10 0 14304.65 13710.38 936.97 o 6 10 0 1758.53 1581.15 459.10 o 7 10 0 6962.32 6764.92 653.75 o 8 10 0 722.01 591.63 316.32 o 2 11 0 11494.18 10522.63 896.12 o 3 11 0 6453.91 6431.85 727.61 o -18 1 1 35.97 61.36 149.98 o -17 1 1 65.70 79.10 137.94 o -16 1 1 254.41 162.78 136.56 o -15 1 1 7.07 48.01 95.90 o -14 1 1 1402.66 1442.10 170.67 o -13 1 1 40.32 116.40 93.90 o -12 1 1 94.02 146.08 85.97 o -11 1 1 764.39 877.54 94.73 o -10 1 1 1088.20 1295.61 131.72 o -9 1 1 3.00 56.31 24.05 o -8 1 1 1558.91 1900.07 79.31 o -7 1 1 4484.56 4316.28 123.06 o -6 1 1 12759.35 13961.39 179.82 o -5 1 1 0.59 177.26 33.22 o -4 1 1 918.37 1186.71 49.20 o -3 1 1 513.78 743.61 39.73 o -2 1 1 68.88 360.80 47.20 o -1 1 1 1565.99 1252.36 54.87 o 0 1 1 154.34 179.45 13.54 o 1 1 1 1369.04 1593.78 40.69 o 2 1 1 4921.17 5174.12 88.08 o 3 1 1 19765.08 20001.47 311.14 o 4 1 1 94.25 482.43 27.48 o 5 1 1 2907.78 2950.09 70.04 o 6 1 1 1467.33 1501.13 84.15 o 7 1 1 1475.33 1935.66 69.05 o 8 1 1 1552.57 1451.30 63.47 o 9 1 1 53.25 55.75 27.65 o 10 1 1 167.45 224.93 57.42 o 11 1 1 215.16 292.01 145.35 o 12 1 1 114.48 200.00 101.63 o 13 1 1 26.49 68.09 99.68 o 14 1 1 947.26 1039.73 706.48 o 15 1 1 73.73 155.62 89.06 o 16 1 1 7.86 65.59 61.15 o 17 1 1 44.52 88.22 84.66 o -18 2 1 6.30 14.07 79.42 o -17 2 1 74.28 228.17 178.37 o -16 2 1 2.92 19.62 66.42 o -15 2 1 557.65 638.75 384.19 o -14 2 1 5831.31 5489.51 455.77 o -13 2 1 2447.44 2338.95 266.16 o -12 2 1 75.04 205.37 34.80 o -11 2 1 170.76 343.92 63.62 o -10 2 1 2889.86 3299.72 200.03 o -9 2 1 340.38 444.18 55.62 o -8 2 1 192.35 321.19 70.98 o -7 2 1 7202.29 7318.60 218.93 o -6 2 1 87.07 101.11 29.84 o -5 2 1 1295.42 1202.32 55.58 o -4 2 1 0.28 45.98 14.20 o -3 2 1 52.20 171.30 21.21 o -2 2 1 133.96 393.55 28.64 o -1 2 1 441.89 515.75 30.84 o 0 2 1 72.18 201.19 25.92 o 1 2 1 591.66 550.60 28.29 o 2 2 1 8864.92 8340.80 183.10 o 3 2 1 47117.50 45275.27 632.57 o 4 2 1 540.77 643.44 31.79 o 5 2 1 27095.22 27308.35 924.74 o 6 2 1 1729.50 1527.35 68.16 o 7 2 1 1943.62 1957.34 65.67 o 8 2 1 881.41 939.96 51.61 o 9 2 1 3536.15 3570.12 165.94 o 10 2 1 20.93 163.16 45.31 o 11 2 1 143.52 194.97 39.89 o 12 2 1 15.17 44.17 23.51 o 13 2 1 122.38 202.18 123.29 o 14 2 1 313.56 495.79 336.84 o 15 2 1 299.32 415.74 234.14 o 16 2 1 52.33 76.44 122.07 o 17 2 1 0.32 125.71 84.52 o -17 3 1 333.45 344.23 195.47 o -16 3 1 12.78 43.41 66.26 o -15 3 1 825.52 848.36 134.56 o -14 3 1 583.62 662.04 309.21 o -13 3 1 1885.36 1982.85 140.26 o -12 3 1 359.47 377.71 177.41 o -11 3 1 226.19 210.97 106.56 o -10 3 1 319.34 281.26 105.22 o -9 3 1 1364.59 1624.23 109.64 o -8 3 1 3587.67 3716.15 180.04 o -7 3 1 252.16 277.14 54.58 o -6 3 1 448.60 275.52 33.92 o -5 3 1 8594.92 8119.50 203.12 o -4 3 1 176.81 792.06 48.60 o -3 3 1 17.98 200.90 29.77 o -2 3 1 214.09 367.91 29.52 o -1 3 1 631.96 1105.91 54.50 o 0 3 1 33.63 69.48 18.82 o 1 3 1 34.44 235.72 26.51 o 2 3 1 2751.98 2940.59 75.05 o 3 3 1 50193.14 48709.02 627.64 o 4 3 1 2481.18 3030.61 80.75 o 5 3 1 1087.41 1208.41 64.35 o 6 3 1 16.04 46.71 20.36 o 7 3 1 706.81 763.03 59.47 o 8 3 1 2503.38 2692.63 124.00 o 9 3 1 4223.61 4639.65 181.71 o 10 3 1 111.45 82.01 33.48 o 11 3 1 2998.60 2892.80 142.80 o 12 3 1 447.07 496.01 78.25 o 13 3 1 2526.65 2244.90 181.86 o 14 3 1 665.35 685.87 268.24 o 15 3 1 15.77 55.57 50.12 o 16 3 1 48.00 48.17 60.08 o 17 3 1 200.50 217.74 188.38 o -17 4 1 29.50 89.96 99.42 o -16 4 1 598.57 871.15 202.42 o -15 4 1 284.20 395.74 160.63 o -14 4 1 34.16 83.54 73.60 o -13 4 1 93.55 210.04 100.21 o -12 4 1 3669.83 3487.39 155.64 o -11 4 1 375.82 387.19 80.12 o -10 4 1 52.44 145.35 64.62 o -9 4 1 2.75 64.71 34.99 o -8 4 1 1335.82 1287.80 82.12 o -7 4 1 1822.33 1713.00 118.99 o -6 4 1 813.80 1131.68 132.66 o -5 4 1 710.91 919.65 56.36 o -4 4 1 297.42 387.10 43.22 o -3 4 1 1119.36 1109.08 67.63 o -2 4 1 90.55 187.21 38.75 o -1 4 1 786.97 727.09 56.69 o 0 4 1 110.06 273.61 33.59 o 1 4 1 15.05 71.37 19.22 o 2 4 1 14.12 61.13 19.76 o 3 4 1 15856.48 16757.42 273.60 o 4 4 1 35.55 189.32 33.48 o 5 4 1 2347.05 2158.42 79.08 o 6 4 1 648.48 832.69 34.82 o 7 4 1 49.97 52.92 26.42 o 8 4 1 13.87 80.91 35.22 o 9 4 1 155.85 172.46 58.17 o 10 4 1 1074.19 1062.88 127.81 o 11 4 1 46.49 81.68 45.57 o 12 4 1 53.94 61.99 52.70 o 13 4 1 218.03 258.44 126.59 o 14 4 1 264.51 252.16 104.98 o 15 4 1 591.55 628.29 265.17 o 16 4 1 112.44 161.78 107.12 o -16 5 1 10.59 69.19 77.33 o -15 5 1 499.78 403.00 220.74 o -14 5 1 31.27 94.65 65.80 o -13 5 1 183.48 214.26 89.39 o -12 5 1 4.04 71.43 70.68 o -11 5 1 212.75 189.58 93.56 o -10 5 1 46.68 33.64 23.43 o -9 5 1 387.50 437.45 58.78 o -8 5 1 847.59 850.68 59.83 o -7 5 1 426.29 716.56 66.36 o -6 5 1 1688.25 1611.28 122.99 o -5 5 1 5.65 89.74 33.05 o -4 5 1 83.01 180.16 38.13 o -3 5 1 1235.27 1530.68 83.61 o -2 5 1 266.69 947.27 86.60 o -1 5 1 954.06 796.53 61.03 o 0 5 1 2391.33 3024.13 119.86 o 1 5 1 2876.25 3130.29 101.35 o 2 5 1 3961.66 4338.34 173.37 o 3 5 1 1422.86 1798.24 95.21 o 4 5 1 57.44 88.23 27.77 o 5 5 1 4332.02 4475.28 178.30 o 6 5 1 330.72 303.65 23.02 o 7 5 1 290.88 382.29 33.61 o 8 5 1 5.61 77.36 42.63 o 9 5 1 109.99 94.02 44.44 o 10 5 1 108.06 226.12 51.10 o 11 5 1 1361.35 1183.70 184.34 o 12 5 1 383.58 434.32 198.59 o 13 5 1 3.84 3.30 78.51 o 14 5 1 8.32 49.62 49.37 o 15 5 1 212.48 279.00 125.11 o 16 5 1 144.53 163.68 118.54 o -15 6 1 590.21 685.96 269.39 o -14 6 1 249.41 385.60 161.78 o -13 6 1 2892.19 2508.37 232.87 o -12 6 1 28.73 136.93 71.39 o -11 6 1 218.72 188.48 96.92 o -10 6 1 327.02 372.63 58.66 o -9 6 1 44.67 52.68 26.13 o -8 6 1 4236.31 3964.09 172.11 o -7 6 1 140.94 225.52 49.31 o -6 6 1 101.16 121.60 66.23 o -5 6 1 2400.76 2623.10 127.73 o -4 6 1 834.21 894.29 70.17 o -3 6 1 465.88 425.94 104.13 o -2 6 1 453.41 805.79 174.40 o -1 6 1 1522.83 1808.13 135.45 o 0 6 1 1419.25 1415.88 113.73 o 1 6 1 217.04 745.76 83.46 o 2 6 1 5032.29 4976.53 227.45 o 3 6 1 153.06 282.55 51.85 o 4 6 1 85.21 94.99 55.29 o 5 6 1 1490.75 1626.19 93.00 o 6 6 1 1669.26 2022.15 142.03 o 7 6 1 7698.16 7543.83 279.69 o 8 6 1 53.55 497.98 68.02 o 9 6 1 3937.07 3722.69 322.82 o 10 6 1 442.27 642.88 245.72 o 11 6 1 212.42 228.87 125.04 o 12 6 1 1114.46 983.05 301.84 o 13 6 1 64.34 149.77 100.55 o 14 6 1 60.38 78.99 69.73 o 15 6 1 81.52 111.07 76.98 o -14 7 1 604.86 606.78 238.47 o -13 7 1 2516.68 2282.17 260.09 o -12 7 1 6.60 62.21 81.54 o -11 7 1 1506.60 1491.29 520.87 o -10 7 1 1394.33 1240.58 250.91 o -9 7 1 61.28 155.57 95.96 o -8 7 1 2391.64 1824.59 121.24 o -7 7 1 200.30 380.77 57.60 o -6 7 1 2081.61 2256.35 154.51 o -5 7 1 3208.51 3208.84 151.12 o -4 7 1 71.85 71.62 40.56 o -3 7 1 1660.85 1544.25 93.86 o -2 7 1 50.87 779.28 101.29 o -1 7 1 994.12 838.13 143.86 o 0 7 1 174.89 482.47 211.10 o 1 7 1 435.52 409.12 81.69 o 2 7 1 620.15 775.23 100.49 o 3 7 1 4810.19 5376.39 231.59 o 4 7 1 2830.25 2738.13 145.42 o 5 7 1 254.71 414.77 40.47 o 6 7 1 49.91 96.91 56.43 o 7 7 1 2297.11 2691.66 143.14 o 8 7 1 229.33 409.74 114.46 o 9 7 1 834.15 917.96 338.23 o 10 7 1 19.59 68.94 68.59 o 11 7 1 5258.25 4728.77 403.88 o 12 7 1 2239.52 2313.33 255.78 o 13 7 1 276.28 289.05 218.46 o 14 7 1 497.96 403.73 261.08 o -13 8 1 112.46 144.36 116.91 o -12 8 1 124.55 129.98 79.82 o -11 8 1 2645.81 2662.38 345.14 o -10 8 1 51.73 148.82 82.35 o -9 8 1 79.94 158.51 78.60 o -8 8 1 2238.39 2189.06 348.32 o -7 8 1 1074.42 1031.06 338.13 o -6 8 1 2913.91 3285.70 240.75 o -5 8 1 1226.34 1152.17 114.51 o -4 8 1 2725.96 3141.85 179.45 o -3 8 1 1082.59 1078.06 115.97 o -2 8 1 513.55 477.36 81.10 o -1 8 1 591.70 500.03 101.31 o 0 8 1 203.68 255.38 98.01 o 1 8 1 107.59 213.01 83.30 o 2 8 1 492.83 462.91 143.17 o 3 8 1 175.26 259.83 113.42 o 4 8 1 152.71 227.82 99.16 o 5 8 1 2147.79 2121.98 521.41 o 6 8 1 468.84 908.15 377.71 o 7 8 1 136.41 216.25 191.79 o 8 8 1 626.09 635.64 227.59 o 9 8 1 193.36 410.36 349.60 o 10 8 1 375.73 276.99 127.49 o 11 8 1 1750.02 1489.50 266.07 o 12 8 1 335.10 278.72 167.03 o -11 9 1 938.30 959.45 324.51 o -10 9 1 336.84 300.09 229.33 o -9 9 1 355.02 292.40 155.14 o -8 9 1 326.43 340.06 174.64 o -7 9 1 132.84 249.50 123.03 o -6 9 1 292.64 326.35 195.90 o -5 9 1 396.04 374.45 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