#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/74/2017441.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_2017441_Fobs loop_ _publ_author_name 'Feldmann, Claus' 'Alam, Nure' _publ_section_title ; The novel chain-like anion ~{\\infty ~}^1^[NaMo~8~O~26~(mim)~2~]^3{-^} in (Hmim)~3~[NaMo~8~O~26~(mim)~2~] (mim is 1-methylimidazole) ; _journal_coeditor_code KU3013 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m494 _journal_page_last m496 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.120 _cell_angle_gamma 90.000 _cell_length_a 11.6920 _cell_length_b 10.2980 _cell_length_c 22.1900 _exptl_crystal_F_000 1732.00 _reflns_d_resolution_high 0.7205 _[local]_cod_data_source_file ku3013Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 420.47 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 51340.96 61166.23 711.55 o 4 0 0 46656.42 46416.46 267.48 o 6 0 0 10220.89 10052.96 648.61 o 8 0 0 25413.02 26214.69 339.95 o 10 0 0 759.30 771.15 122.49 o 12 0 0 19.86 90.10 115.32 o 14 0 0 2071.55 2015.00 138.48 o 1 1 0 46608.04 55339.81 699.94 o 2 1 0 68298.31 72723.91 787.98 o 3 1 0 8499.67 7178.28 131.43 o 4 1 0 28014.70 25971.88 241.14 o 5 1 0 988.85 1319.23 135.62 o 6 1 0 21922.71 20522.61 120.88 o 7 1 0 6276.87 6059.23 131.60 o 8 1 0 12190.77 11060.20 88.10 o 9 1 0 351.95 356.31 63.81 o 10 1 0 3520.94 3575.52 83.26 o 11 1 0 1035.70 1074.73 80.88 o 12 1 0 14695.81 15362.62 159.71 o 13 1 0 23.76 102.37 86.98 o 14 1 0 2913.69 2956.63 119.09 o 15 1 0 1862.33 1790.91 121.71 o 0 2 0 17156.20 15338.96 8657.65 o 1 2 0 2158.71 2759.83 184.75 o 2 2 0 32549.49 37803.07 1078.89 o 3 2 0 17196.34 15640.58 327.47 o 4 2 0 20674.34 17426.82 147.49 o 5 2 0 2100.98 2912.50 237.25 o 6 2 0 2070.54 1972.04 75.82 o 7 2 0 12.07 144.77 79.87 o 8 2 0 6283.02 6319.93 94.19 o 9 2 0 280.73 355.19 78.22 o 10 2 0 4305.36 4523.83 79.34 o 11 2 0 2628.45 2764.48 95.63 o 12 2 0 577.78 686.03 87.38 o 13 2 0 3662.10 3696.04 85.38 o 14 2 0 3761.39 4073.56 166.65 o 15 2 0 1057.83 1048.37 93.06 o 1 3 0 24321.22 30902.29 2894.48 o 2 3 0 61812.98 61818.48 2796.86 o 3 3 0 462.53 1717.84 516.76 o 4 3 0 292.13 4162.42 2239.58 o 5 3 0 3352.80 3682.18 566.42 o 6 3 0 4394.39 3935.72 128.73 o 7 3 0 6916.05 6682.92 91.65 o 8 3 0 12856.11 12675.45 284.70 o 9 3 0 296.18 351.52 82.02 o 10 3 0 8966.17 9369.68 106.38 o 11 3 0 2879.97 3045.69 79.51 o 12 3 0 87.91 117.69 70.64 o 13 3 0 86.36 80.89 80.01 o 14 3 0 2082.21 2018.27 99.88 o 15 3 0 1310.17 1311.94 107.02 o 0 4 0 2092.86 1855.08 224.39 o 1 4 0 127.42 73.45 93.29 o 2 4 0 1617.37 1348.35 376.00 o 3 4 0 218.42 2074.71 739.48 o 4 4 0 257.17 1109.24 432.54 o 5 4 0 3753.25 3674.29 219.50 o 6 4 0 19864.97 18962.68 576.50 o 7 4 0 8391.91 8935.63 694.90 o 8 4 0 5965.73 6229.24 286.03 o 9 4 0 2022.82 2221.50 96.27 o 10 4 0 8307.17 8610.55 263.86 o 11 4 0 204.93 192.81 83.34 o 12 4 0 2294.72 2451.46 92.63 o 13 4 0 3415.71 3604.63 99.66 o 14 4 0 2703.13 2619.06 222.39 o 15 4 0 930.12 991.04 123.28 o 1 5 0 59200.55 58626.43 4187.47 o 2 5 0 55894.96 55432.72 1376.93 o 3 5 0 27.08 54.69 89.82 o 4 5 0 6749.37 6498.44 101.42 o 5 5 0 7041.15 7564.35 466.22 o 6 5 0 17567.22 16633.41 209.08 o 7 5 0 2467.28 2481.35 85.24 o 8 5 0 492.42 604.88 94.05 o 9 5 0 5220.83 5951.12 585.59 o 10 5 0 419.03 489.74 106.99 o 11 5 0 22.64 46.22 86.73 o 12 5 0 4296.27 4753.57 184.64 o 13 5 0 16.57 38.72 94.81 o 14 5 0 262.51 271.21 102.22 o 0 6 0 43996.23 43708.62 1006.24 o 1 6 0 10.82 770.17 333.04 o 2 6 0 157.77 183.31 94.70 o 3 6 0 0.19 21.05 104.67 o 4 6 0 4557.36 5518.68 454.81 o 5 6 0 3518.14 3808.72 144.77 o 6 6 0 16514.85 16432.85 109.65 o 7 6 0 2813.50 3214.37 100.06 o 8 6 0 2322.30 2491.35 100.61 o 9 6 0 20850.95 22214.24 121.86 o 10 6 0 6872.84 6979.50 145.86 o 11 6 0 2524.16 2482.42 86.10 o 12 6 0 0.68 26.97 106.82 o 13 6 0 2915.59 2842.45 120.62 o 14 6 0 764.38 579.80 159.57 o 1 7 0 103.70 286.88 97.52 o 2 7 0 2994.49 2894.41 480.19 o 3 7 0 20630.86 21672.39 1743.31 o 4 7 0 7771.78 7971.23 95.45 o 5 7 0 23278.16 23529.11 111.80 o 6 7 0 513.93 610.26 117.48 o 7 7 0 142.20 256.05 69.58 o 8 7 0 13860.65 14430.37 238.56 o 9 7 0 1143.93 1153.46 101.46 o 10 7 0 3761.70 3932.40 131.30 o 11 7 0 4.57 26.95 92.61 o 12 7 0 1314.98 1345.70 101.23 o 13 7 0 42.88 185.58 120.15 o 0 8 0 12241.90 12518.31 265.23 o 1 8 0 2198.22 2677.37 215.88 o 2 8 0 1289.64 1379.50 236.33 o 3 8 0 4530.42 5415.54 1098.31 o 4 8 0 21636.25 24013.16 1252.14 o 5 8 0 4001.50 4126.53 103.76 o 6 8 0 781.33 1004.06 119.87 o 7 8 0 348.79 342.54 70.07 o 8 8 0 116.93 158.40 87.73 o 9 8 0 2605.14 2743.90 79.43 o 10 8 0 6.36 134.28 93.82 o 11 8 0 82.37 146.20 89.11 o 12 8 0 2595.75 2667.85 112.71 o 13 8 0 703.09 555.73 101.24 o 1 9 0 6196.06 6457.25 256.51 o 2 9 0 415.32 648.90 160.82 o 3 9 0 904.64 1056.40 327.68 o 4 9 0 1643.05 1934.73 76.81 o 5 9 0 1278.86 1245.33 100.48 o 6 9 0 406.52 470.62 76.70 o 7 9 0 4503.62 4734.32 102.02 o 8 9 0 7853.04 7620.90 107.52 o 9 9 0 470.99 517.83 77.09 o 10 9 0 674.27 619.39 90.43 o 11 9 0 1930.53 1962.86 96.14 o 12 9 0 976.33 660.72 107.22 o 0 10 0 4897.80 5256.27 221.23 o 1 10 0 1180.22 1244.56 78.26 o 2 10 0 618.85 563.31 103.37 o 3 10 0 3153.46 3621.75 292.56 o 4 10 0 1.94 75.50 104.07 o 5 10 0 3408.64 3201.31 320.59 o 6 10 0 1564.22 1581.73 124.93 o 7 10 0 10952.94 11217.54 94.80 o 8 10 0 10.19 171.77 84.57 o 9 10 0 1463.94 1523.77 92.31 o 10 10 0 547.51 684.04 93.16 o 11 10 0 102.56 112.99 90.26 o 1 11 0 307.41 313.90 82.78 o 2 11 0 2024.52 2297.20 190.55 o 3 11 0 820.06 971.03 107.39 o 4 11 0 826.61 930.34 119.93 o 5 11 0 82.00 56.87 84.97 o 6 11 0 2459.80 2586.26 95.01 o 7 11 0 3069.61 2769.15 194.57 o 8 11 0 571.05 490.33 92.61 o 9 11 0 3.44 22.02 107.43 o 10 11 0 3213.32 2952.87 304.76 o 0 12 0 292.64 229.11 113.13 o 1 12 0 491.61 597.11 112.23 o 2 12 0 459.69 581.86 111.65 o 3 12 0 1429.98 1589.31 113.31 o 4 12 0 1366.12 1570.25 114.39 o 5 12 0 55.97 32.73 88.07 o 6 12 0 6729.54 6536.61 187.50 o 7 12 0 49.78 49.12 106.27 o 8 12 0 35.94 79.16 111.64 o 1 13 0 746.39 817.68 117.54 o 2 13 0 1704.03 2084.27 141.74 o 3 13 0 621.95 717.86 103.12 o 4 13 0 403.05 324.76 94.36 o 5 13 0 2410.37 1932.25 101.92 o 6 13 0 181.44 168.29 113.31 o 0 14 0 774.78 511.28 220.39 o 1 14 0 136.64 111.02 126.55 o 2 14 0 1363.23 1495.38 128.48 o -15 0 1 3.92 0.18 118.48 o -13 0 1 3069.23 3238.85 130.48 o -11 0 1 7666.62 7714.67 126.91 o -9 0 1 2407.54 2423.93 139.74 o -7 0 1 14192.10 13442.25 213.15 o -5 0 1 1521.05 1181.69 129.79 o -3 0 1 17555.14 16452.38 648.51 o 3 0 1 34575.86 35395.62 283.14 o 5 0 1 1574.03 1394.98 329.23 o 7 0 1 36566.57 35632.42 364.50 o 9 0 1 14689.09 14801.01 128.93 o 11 0 1 2998.58 2953.27 120.86 o 13 0 1 991.84 951.31 123.12 o 15 0 1 506.86 448.86 145.41 o -15 1 1 506.26 440.16 100.45 o -14 1 1 2114.37 2272.73 124.30 o -13 1 1 9309.54 9599.57 101.68 o -12 1 1 1.60 137.84 81.93 o -11 1 1 2466.41 2493.30 68.62 o -10 1 1 408.34 428.59 71.16 o -9 1 1 46194.48 47312.92 344.10 o -8 1 1 11985.38 11717.37 206.80 o -7 1 1 136.23 453.60 119.55 o -6 1 1 18657.61 18257.49 215.35 o -5 1 1 49010.41 48881.05 905.41 o -4 1 1 57.60 553.40 265.29 o -3 1 1 10653.69 9544.79 485.67 o -2 1 1 7712.42 7303.47 606.39 o -1 1 1 26871.85 27584.79 402.84 o 0 1 1 23423.44 26234.43 449.79 o 1 1 1 11659.38 12740.40 313.74 o 2 1 1 24778.86 26112.49 259.18 o 3 1 1 95.77 788.94 255.53 o 4 1 1 2054.87 1867.55 91.66 o 5 1 1 11390.89 10351.26 101.73 o 6 1 1 0.65 42.68 64.43 o 7 1 1 8036.63 8211.65 94.71 o 8 1 1 2393.27 2291.84 91.59 o 9 1 1 7048.89 6950.99 96.93 o 10 1 1 10778.39 10941.08 112.59 o 11 1 1 180.34 163.44 73.21 o 12 1 1 2322.23 2640.65 121.87 o 13 1 1 4787.74 5071.69 86.73 o 14 1 1 58.25 95.86 84.74 o 15 1 1 424.54 403.58 93.42 o -15 2 1 4362.49 4166.10 126.30 o -14 2 1 2128.04 2227.70 91.90 o -13 2 1 4731.96 4913.52 114.46 o -12 2 1 208.95 256.99 82.76 o -11 2 1 4537.96 4607.31 97.10 o -10 2 1 70.72 72.23 77.81 o -9 2 1 1669.91 1592.86 67.03 o -8 2 1 8.69 43.74 69.83 o -7 2 1 31755.18 32230.56 734.38 o -6 2 1 111.69 200.77 78.88 o -5 2 1 295.09 225.88 75.95 o -4 2 1 3574.45 3144.86 493.57 o -3 2 1 76969.09 79008.16 775.69 o -2 2 1 176792.39 221813.23 1331.61 o -1 2 1 11052.67 9665.98 173.61 o 0 2 1 6678.81 6694.89 1119.94 o 1 2 1 6267.62 7089.92 164.55 o 2 2 1 32091.54 32214.96 297.90 o 3 2 1 41213.73 36380.69 194.28 o 4 2 1 60.36 32.72 78.45 o 5 2 1 4328.30 4167.86 200.79 o 6 2 1 19318.56 18970.41 105.22 o 7 2 1 213.80 239.07 79.11 o 8 2 1 6765.46 6857.26 122.65 o 9 2 1 397.89 346.52 83.49 o 10 2 1 809.34 886.56 71.33 o 11 2 1 3583.45 3719.18 78.53 o 12 2 1 1244.84 1367.66 93.10 o 13 2 1 49.39 48.43 79.54 o 14 2 1 1404.77 1479.01 80.54 o 15 2 1 16.41 18.48 92.85 o -15 3 1 4678.29 4498.48 221.94 o -14 3 1 197.05 225.07 85.76 o -13 3 1 34.88 0.18 90.10 o -12 3 1 3554.96 3726.47 120.30 o -11 3 1 142.75 115.13 67.55 o -10 3 1 4007.78 4136.00 79.76 o -9 3 1 15568.96 15863.88 245.59 o -8 3 1 1108.20 1154.97 79.86 o -7 3 1 14.93 20.10 72.09 o -6 3 1 4822.44 4575.70 106.53 o -5 3 1 4620.77 5098.46 388.70 o -4 3 1 266.20 5038.36 2451.60 o -3 3 1 34529.84 31021.30 344.12 o -2 3 1 13093.37 15822.54 476.15 o -1 3 1 170721.30 216352.81 1487.15 o 0 3 1 4934.88 5012.92 282.13 o 1 3 1 42023.75 42715.42 600.04 o 2 3 1 7218.34 9596.85 1209.65 o 3 3 1 22477.74 21634.79 1606.52 o 4 3 1 2.55 119.08 106.21 o 5 3 1 11677.01 10571.79 269.94 o 6 3 1 1413.36 1331.32 86.38 o 7 3 1 1443.47 1374.96 81.92 o 8 3 1 1635.82 1693.18 78.88 o 9 3 1 7127.89 7418.05 98.04 o 10 3 1 718.36 704.60 71.52 o 11 3 1 1377.49 1509.66 69.23 o 12 3 1 568.98 668.50 77.58 o 13 3 1 657.07 709.30 75.72 o 14 3 1 75.51 133.07 87.46 o 15 3 1 2456.36 2137.09 247.78 o -15 4 1 3229.76 3034.81 339.98 o -14 4 1 1340.30 1183.60 115.40 o -13 4 1 1205.61 1320.82 92.60 o -12 4 1 1097.21 1094.22 89.42 o -11 4 1 14237.90 15339.43 224.63 o -10 4 1 327.66 387.71 97.37 o -9 4 1 5.57 41.90 81.07 o -8 4 1 4700.66 5686.89 477.33 o -7 4 1 33697.55 35004.15 1502.76 o -6 4 1 9548.65 10133.12 490.90 o -5 4 1 8350.91 8487.03 259.42 o -4 4 1 1186.27 1860.14 492.02 o -3 4 1 8795.09 7416.59 908.28 o -2 4 1 5399.54 4628.32 622.45 o -1 4 1 3686.92 3071.42 140.11 o 0 4 1 5677.11 5088.00 151.17 o 1 4 1 2794.64 3037.64 196.78 o 2 4 1 16552.09 13999.82 460.00 o 3 4 1 13329.85 13296.11 328.86 o 4 4 1 1733.23 2130.39 229.77 o 5 4 1 2128.60 2159.85 117.97 o 6 4 1 4233.02 4523.62 380.26 o 7 4 1 11501.68 11362.98 153.59 o 8 4 1 6893.76 7025.15 105.00 o 9 4 1 1844.16 1837.71 95.27 o 10 4 1 100.43 104.00 81.62 o 11 4 1 7329.36 7777.66 226.86 o 12 4 1 1269.16 1349.01 102.89 o 13 4 1 281.04 142.92 106.99 o 14 4 1 3785.06 3627.19 149.68 o 15 4 1 2053.31 1867.87 208.88 o -15 5 1 3226.09 2085.64 240.16 o -14 5 1 0.07 0.18 116.17 o -13 5 1 1594.79 1696.53 107.16 o -12 5 1 34.78 122.94 103.42 o -11 5 1 4970.00 6190.32 845.18 o -10 5 1 240.55 204.90 84.47 o -9 5 1 6.05 91.54 94.88 o -8 5 1 61.44 72.98 71.23 o -7 5 1 12947.15 12724.80 107.83 o -6 5 1 10.82 228.93 83.81 o -5 5 1 30899.78 29270.88 460.54 o -4 5 1 1083.85 917.19 100.39 o -3 5 1 7265.25 6986.76 389.21 o -2 5 1 7537.76 8662.56 1154.50 o -1 5 1 9104.85 13743.39 2549.95 o 0 5 1 24045.23 24261.25 394.72 o 1 5 1 113935.32 108191.97 18011.79 o 2 5 1 31036.86 31593.80 622.20 o 3 5 1 21938.61 22087.55 144.05 o 4 5 1 8724.98 8216.61 114.32 o 5 5 1 8517.36 8308.47 189.82 o 6 5 1 53.92 387.32 257.97 o 7 5 1 2486.32 2447.19 105.68 o 8 5 1 12612.93 13190.59 116.24 o 9 5 1 778.52 751.07 97.10 o 10 5 1 3895.29 3774.45 104.98 o 11 5 1 2614.61 2489.54 88.53 o 12 5 1 60.71 147.58 91.90 o 13 5 1 187.82 280.90 97.62 o 14 5 1 147.42 165.30 118.47 o -14 6 1 3820.06 3488.87 275.46 o -13 6 1 400.06 526.72 99.20 o -12 6 1 1186.31 1399.64 144.19 o -11 6 1 9500.75 10369.33 127.63 o -10 6 1 8383.38 8587.22 216.74 o -9 6 1 3266.23 3469.26 103.56 o -8 6 1 20551.83 21142.56 223.65 o -7 6 1 7806.33 7908.03 91.48 o -6 6 1 164.22 243.54 85.49 o -5 6 1 1049.53 1499.91 289.66 o -4 6 1 5619.94 5777.17 217.61 o -3 6 1 3875.14 3705.35 130.65 o -2 6 1 17.58 26.94 83.86 o -1 6 1 27833.31 30983.69 2298.60 o 0 6 1 26657.03 27836.58 384.48 o 1 6 1 38454.36 37107.48 3047.74 o 2 6 1 10965.81 10708.72 261.16 o 3 6 1 4204.67 3737.42 172.38 o 4 6 1 1777.05 1817.77 139.76 o 5 6 1 5083.49 4830.39 100.43 o 6 6 1 6.07 209.20 110.21 o 7 6 1 12124.65 12276.05 122.85 o 8 6 1 5611.87 5666.57 138.14 o 9 6 1 163.08 217.77 95.73 o 10 6 1 7967.41 8518.25 115.02 o 11 6 1 4.47 2.72 104.40 o 12 6 1 65.30 139.34 127.29 o 13 6 1 1148.58 1226.01 224.39 o 14 6 1 2368.74 2198.61 193.96 o -13 7 1 1777.40 1466.33 123.72 o -12 7 1 735.89 760.03 88.81 o -11 7 1 11.83 39.36 106.97 o -10 7 1 128.21 153.83 101.51 o -9 7 1 11696.52 11346.54 151.59 o -8 7 1 1440.52 1450.61 87.58 o -7 7 1 1119.87 1218.69 85.68 o -6 7 1 483.29 500.60 82.76 o -5 7 1 4686.83 4551.45 148.72 o -4 7 1 15177.73 15119.19 249.65 o -3 7 1 659.02 791.59 94.72 o -2 7 1 3810.05 3661.98 161.82 o -1 7 1 1006.59 1474.96 157.19 o 0 7 1 2340.89 2256.53 81.80 o 1 7 1 2219.55 2300.19 83.62 o 2 7 1 113.89 115.71 79.18 o 3 7 1 5837.33 6405.98 318.78 o 4 7 1 35356.96 36977.53 314.42 o 5 7 1 2932.86 3071.00 110.15 o 6 7 1 14334.54 14565.96 196.48 o 7 7 1 10862.11 10457.18 99.77 o 8 7 1 959.27 965.68 77.17 o 9 7 1 3612.81 3596.84 83.51 o 10 7 1 545.55 526.60 79.04 o 11 7 1 436.70 575.50 174.05 o 12 7 1 1256.64 1201.20 92.93 o 13 7 1 370.14 276.54 86.86 o -13 8 1 4183.26 3704.22 198.48 o -12 8 1 533.05 533.14 94.77 o -11 8 1 1172.20 1063.47 83.81 o -10 8 1 1068.85 1168.74 86.30 o -9 8 1 1812.31 1941.55 82.80 o -8 8 1 3517.42 3642.46 137.62 o -7 8 1 2507.68 2649.41 74.95 o -6 8 1 2738.81 2732.49 87.71 o -5 8 1 4634.15 4564.29 93.74 o -4 8 1 1493.01 1452.95 184.08 o -3 8 1 679.06 782.68 108.29 o -2 8 1 3160.77 3604.67 290.14 o -1 8 1 9342.61 10060.57 160.18 o 0 8 1 1083.34 1527.40 221.56 o 1 8 1 422.50 492.66 83.92 o 2 8 1 6438.37 6695.58 1652.94 o 3 8 1 24436.79 24322.74 663.68 o 4 8 1 1077.08 1342.65 101.45 o 5 8 1 3251.30 3521.28 172.92 o 6 8 1 3996.14 3900.85 91.16 o 7 8 1 452.65 663.85 85.47 o 8 8 1 49.38 122.52 88.20 o 9 8 1 1493.59 1396.67 76.15 o 10 8 1 2363.54 2472.69 87.76 o 11 8 1 39.23 19.78 88.84 o 12 8 1 12.62 95.38 105.96 o 13 8 1 191.08 114.62 113.09 o -12 9 1 3233.64 3010.47 228.13 o -11 9 1 187.63 171.23 94.67 o -10 9 1 2943.52 3077.83 132.06 o -9 9 1 7407.15 7376.55 125.66 o -8 9 1 336.07 303.89 83.70 o -7 9 1 5084.78 5131.48 77.40 o -6 9 1 2833.69 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