#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:47:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/70/2237067.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_2237067_Fobs loop_ _publ_author_name 'Guenifa, Fatiha' 'Bendjeddou, Lamia' 'Cherouana, Aouatef' 'Dahaoui, Slimane' 'Lecomte, Claude' _publ_section_title ; Bis(adeninium) bis(hydrogensulfate) sulfate ; _journal_coeditor_code XU5635 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3266 _journal_page_last o3267 _journal_volume 68 _journal_year 2012 _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 126.184 _cell_angle_gamma 90.000 _cell_length_a 26.3700 _cell_length_b 8.9703 _cell_length_c 20.3500 _exptl_crystal_F_000 2320.00 _reflns_d_resolution_high 0.7100 _cod_data_source_file xu5635Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ads in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 555.26 _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 4 0 0 45713.25 49551.90 854.68 o 6 0 0 22837.81 23307.67 411.57 o 8 0 0 61064.67 58227.88 959.82 o 10 0 0 37057.80 38962.28 627.87 o 12 0 0 11435.59 10107.45 184.76 o 14 0 0 2461.25 2672.19 81.11 o 16 0 0 12735.27 12791.66 259.86 o 18 0 0 32.07 54.07 58.58 o 20 0 0 2365.67 2350.74 154.71 o 22 0 0 1825.07 1847.55 159.22 o 24 0 0 290.03 226.81 129.18 o 26 0 0 1999.66 1943.68 178.75 o 28 0 0 389.76 435.60 154.71 o 3 1 0 1275.49 973.34 22.53 o 5 1 0 1568.22 1395.43 33.05 o 7 1 0 6610.68 5746.93 79.61 o 9 1 0 5071.26 5312.83 79.61 o 11 1 0 3684.48 3241.47 60.08 o 13 1 0 7655.84 7615.51 105.15 o 15 1 0 1644.58 1374.40 46.56 o 17 1 0 5258.17 5137.09 109.65 o 19 1 0 181.01 237.33 61.59 o 21 1 0 362.38 346.98 81.11 o 23 1 0 1452.93 1593.70 115.66 o 25 1 0 722.00 666.92 99.14 o 27 1 0 0.00 37.55 117.16 o 29 1 0 317.48 294.41 123.17 o 0 2 0 192338.14 193704.39 3620.00 o 2 2 0 1237.25 1444.99 30.04 o 4 2 0 308309.69 291216.00 4180.27 o 6 2 0 75.37 94.63 16.52 o 8 2 0 7501.28 6203.56 105.15 o 10 2 0 2346.35 2466.40 52.57 o 12 2 0 1549.19 1515.59 43.56 o 14 2 0 4645.49 4910.28 87.12 o 16 2 0 14733.17 15650.10 222.31 o 18 2 0 2338.71 2473.92 91.63 o 20 2 0 187.54 234.32 69.10 o 22 2 0 15.09 78.11 72.10 o 24 2 0 60.57 30.04 93.13 o 26 2 0 360.61 339.47 108.15 o 28 2 0 0.40 -42.06 120.17 o 1 3 0 11526.92 12228.38 163.73 o 3 3 0 44.90 94.63 21.03 o 5 3 0 965.29 946.31 36.05 o 7 3 0 3808.92 3333.10 75.10 o 9 3 0 900.09 955.32 37.55 o 11 3 0 10961.50 10433.40 169.73 o 13 3 0 531.84 348.48 43.56 o 15 3 0 2293.98 2199.04 72.10 o 17 3 0 231.38 150.21 58.58 o 19 3 0 264.82 243.34 66.09 o 21 3 0 1396.73 1366.89 93.13 o 23 3 0 263.17 256.85 85.62 o 25 3 0 447.09 422.08 105.15 o 27 3 0 1974.75 2003.77 165.23 o 29 3 0 339.80 258.36 229.82 o 0 4 0 3752.02 2714.25 81.11 o 2 4 0 1671.65 1707.86 46.56 o 4 4 0 40269.74 37370.08 459.63 o 6 4 0 547.07 692.46 39.05 o 8 4 0 42355.96 42035.53 590.31 o 10 4 0 2471.99 2530.99 76.61 o 12 4 0 7068.90 6893.02 156.22 o 14 4 0 2.10 13.52 43.56 o 16 4 0 5245.26 5554.67 124.67 o 18 4 0 200.89 139.69 73.60 o 20 4 0 107.18 -7.51 84.12 o 22 4 0 9.16 34.55 97.63 o 24 4 0 148.83 49.57 114.16 o 26 4 0 1311.02 1366.89 165.23 o 28 4 0 100.55 4.51 186.26 o 1 5 0 543.67 528.73 34.55 o 3 5 0 6058.64 7049.23 114.16 o 5 5 0 1726.07 1975.23 55.58 o 7 5 0 2015.42 2108.91 66.09 o 9 5 0 121.18 37.55 55.58 o 11 5 0 226.92 247.84 57.08 o 13 5 0 3297.80 3215.94 115.66 o 15 5 0 7.12 -13.52 54.07 o 17 5 0 678.61 584.31 69.10 o 19 5 0 166.46 154.71 84.12 o 21 5 0 2213.15 2153.97 144.20 o 23 5 0 89.86 211.79 114.16 o 25 5 0 81.59 -67.59 124.67 o 27 5 0 457.82 513.71 205.78 o 0 6 0 31396.08 30893.14 555.77 o 2 6 0 1609.69 1556.15 57.08 o 4 6 0 40209.45 41491.78 528.73 o 6 6 0 3249.48 3121.31 76.61 o 8 6 0 49159.45 48703.23 719.49 o 10 6 0 2520.99 2598.59 108.15 o 12 6 0 25794.45 26909.65 450.62 o 14 6 0 6322.68 6023.31 169.73 o 16 6 0 30.79 -10.51 79.61 o 18 6 0 2238.16 2131.44 130.68 o 20 6 0 2231.92 2242.60 136.69 o 22 6 0 787.43 708.98 129.18 o 24 6 0 236.04 243.34 150.21 o 26 6 0 24.11 51.07 153.21 o 1 7 0 2534.21 2244.10 72.10 o 3 7 0 6844.09 7369.17 129.18 o 5 7 0 1929.94 1761.93 69.10 o 7 7 0 171.85 168.23 48.07 o 9 7 0 6475.77 6154.00 168.23 o 11 7 0 1946.25 1787.47 111.15 o 13 7 0 789.73 742.02 102.14 o 15 7 0 167.47 178.75 81.11 o 17 7 0 4266.14 4183.27 160.72 o 19 7 0 829.71 814.12 126.17 o 21 7 0 2.69 1.50 115.66 o 23 7 0 214.10 154.71 181.75 o 0 8 0 5575.57 6418.36 177.24 o 2 8 0 4282.55 4007.53 100.64 o 4 8 0 25538.92 26257.75 387.53 o 6 8 0 1936.65 1901.63 82.61 o 8 8 0 20806.31 21146.19 395.05 o 10 8 0 250.42 401.05 81.11 o 12 8 0 7202.52 7218.97 201.28 o 14 8 0 426.59 564.78 106.65 o 16 8 0 582.02 742.02 115.66 o 18 8 0 13.28 -55.58 114.16 o 20 8 0 542.46 429.59 129.18 o 22 8 0 423.59 346.98 157.72 o 1 9 0 7552.51 6681.22 165.23 o 3 9 0 47.53 133.68 67.59 o 5 9 0 1.71 9.01 75.10 o 7 9 0 1162.14 932.79 90.12 o 9 9 0 23.82 73.60 94.63 o 11 9 0 0.21 37.55 99.14 o 13 9 0 32.06 87.12 97.63 o 15 9 0 592.50 645.89 133.68 o 17 9 0 600.62 620.36 126.17 o 19 9 0 578.74 455.13 192.27 o 21 9 0 344.86 300.41 165.23 o 0 10 0 4065.31 4839.68 210.29 o 2 10 0 128.20 88.62 81.11 o 4 10 0 6043.77 6253.13 190.76 o 6 10 0 1508.28 1554.65 115.66 o 8 10 0 6087.57 6039.84 202.78 o 10 10 0 151.86 94.63 100.64 o 12 10 0 107.78 82.61 121.67 o 14 10 0 928.70 1123.55 135.19 o 16 10 0 542.13 579.80 138.19 o 18 10 0 2161.97 2023.29 238.83 o 1 11 0 1315.24 1485.55 120.17 o 3 11 0 8.85 148.71 130.68 o 5 11 0 38.04 64.59 120.17 o 7 11 0 582.80 790.09 129.18 o 9 11 0 2776.91 2853.94 193.77 o 11 11 0 589.77 615.85 141.19 o 13 11 0 649.28 467.14 147.20 o 0 12 0 3992.29 4438.63 362.00 o 2 12 0 127.60 276.38 133.68 o 4 12 0 4615.83 4599.35 234.32 o 6 12 0 27.17 51.07 144.20 o 8 12 0 67.23 -24.03 175.74 o -29 1 1 2831.78 3286.54 166.73 o -27 1 1 1808.43 1601.21 124.67 o -25 1 1 6903.93 6711.26 184.76 o -23 1 1 1154.99 1177.63 100.64 o -21 1 1 23662.90 23828.89 369.51 o -19 1 1 3510.21 3376.66 102.14 o -17 1 1 56616.48 56554.57 748.03 o -15 1 1 2715.10 2723.26 57.08 o -13 1 1 48976.32 48279.64 560.27 o -11 1 1 2385.69 2612.11 52.57 o -9 1 1 17025.37 15005.71 184.76 o -7 1 1 2178.98 1925.66 37.55 o -5 1 1 139195.02 121110.68 1530.61 o -3 1 1 779.94 605.34 16.52 o 1 1 1 16.47 66.09 9.01 o 3 1 1 81082.27 79060.13 1072.48 o 5 1 1 366.25 346.98 19.53 o 7 1 1 805.02 614.35 24.03 o 9 1 1 7.45 19.53 12.02 o 11 1 1 1.33 33.05 22.53 o 13 1 1 317.68 313.93 30.04 o 15 1 1 6261.44 6451.41 117.16 o 17 1 1 779.08 704.47 66.09 o 19 1 1 3403.10 3427.73 105.15 o 21 1 1 734.70 690.95 106.65 o 23 1 1 1199.48 1120.55 102.14 o 25 1 1 164.69 109.65 99.14 o 27 1 1 2.73 -54.07 108.15 o 29 1 1 947.45 929.78 153.21 o -30 2 1 271.64 279.39 162.22 o -28 2 1 47.00 76.61 123.17 o -26 2 1 82.40 25.54 91.63 o -24 2 1 903.64 940.30 100.64 o -22 2 1 226.64 274.88 81.11 o -20 2 1 565.83 494.18 64.59 o -18 2 1 889.63 814.12 66.09 o -16 2 1 651.05 587.31 46.56 o -14 2 1 275.66 238.83 28.54 o -12 2 1 7744.84 7029.70 103.64 o -10 2 1 2.27 31.54 24.03 o -8 2 1 32424.52 31363.29 417.58 o -6 2 1 2978.78 2562.54 51.07 o -4 2 1 11.22 33.05 15.02 o -2 2 1 66.74 37.55 15.02 o 0 2 1 1696.45 2359.76 39.05 o 2 2 1 432.19 396.55 24.03 o 4 2 1 1071.39 1018.41 36.05 o 6 2 1 721.33 1078.49 31.54 o 8 2 1 13003.57 13907.70 199.78 o 10 2 1 16.36 -16.52 25.54 o 12 2 1 612.23 704.47 37.55 o 14 2 1 174.50 147.20 33.05 o 16 2 1 9.40 4.51 46.56 o 18 2 1 473.58 381.53 64.59 o 20 2 1 342.76 330.46 73.60 o 22 2 1 431.64 413.07 97.63 o 24 2 1 2629.22 2768.32 133.68 o 26 2 1 146.87 153.21 130.68 o 28 2 1 771.97 620.36 142.70 o -29 3 1 3117.80 3390.18 211.79 o -27 3 1 523.87 471.65 156.22 o -25 3 1 2741.88 2714.25 136.69 o -23 3 1 112.12 127.68 72.10 o -21 3 1 9131.65 9324.87 184.76 o -19 3 1 803.99 701.47 70.60 o -17 3 1 27387.34 27780.85 362.00 o -15 3 1 1042.95 1099.52 55.58 o -13 3 1 44378.05 45724.62 596.32 o -11 3 1 4099.58 4043.58 87.12 o -9 3 1 43622.14 42825.62 602.33 o -7 3 1 78.12 142.70 36.05 o -5 3 1 20643.69 19675.66 277.88 o -3 3 1 4718.26 5550.16 82.61 o -1 3 1 27053.57 26640.77 348.48 o 1 3 1 4174.16 3747.67 63.09 o 3 3 1 14095.88 17697.43 226.81 o 5 3 1 464.67 573.79 31.54 o 7 3 1 38624.10 42047.54 575.29 o 9 3 1 3787.91 4010.54 85.62 o 11 3 1 923.65 1048.45 42.06 o 13 3 1 1949.99 1922.65 66.09 o 15 3 1 13697.21 14365.83 210.29 o 17 3 1 90.66 40.56 66.09 o 19 3 1 1416.84 1404.44 87.12 o 21 3 1 62.92 124.67 78.11 o 23 3 1 728.19 799.10 100.64 o 25 3 1 1115.62 1123.55 124.67 o 27 3 1 5.06 229.82 225.31 o -28 4 1 117.29 -75.10 189.26 o -26 4 1 15.15 40.56 151.71 o -24 4 1 32.05 103.64 117.16 o -22 4 1 622.05 591.82 99.14 o -20 4 1 108.69 85.62 61.59 o -18 4 1 425.16 426.59 54.07 o -16 4 1 1632.93 1554.65 70.60 o -14 4 1 8496.42 8905.79 169.73 o -12 4 1 1273.86 1278.26 58.58 o -10 4 1 1621.82 1649.28 55.58 o -8 4 1 3906.02 3945.95 102.14 o -6 4 1 3979.70 4599.35 79.61 o -4 4 1 1253.53 1538.12 43.56 o -2 4 1 68.58 43.56 24.03 o 0 4 1 100645.73 107465.85 1383.41 o 2 4 1 240.22 291.40 30.04 o 4 4 1 4428.13 4779.60 82.61 o 6 4 1 1454.84 1664.30 54.07 o 8 4 1 2432.25 2720.26 66.09 o 10 4 1 24.78 97.63 33.05 o 12 4 1 2970.24 2870.46 105.15 o 14 4 1 2949.67 2804.37 88.62 o 16 4 1 9481.38 9484.09 174.24 o 18 4 1 200.26 186.26 76.61 o 20 4 1 422.27 431.10 90.12 o 22 4 1 1692.53 1755.92 123.17 o 24 4 1 3.22 85.62 135.19 o 26 4 1 94.37 69.10 234.32 o -27 5 1 220.57 247.84 160.72 o -25 5 1 7561.40 7794.26 238.83 o -23 5 1 569.50 597.83 129.18 o -21 5 1 10921.22 11432.28 268.87 o -19 5 1 0.32 16.52 82.61 o -17 5 1 9902.37 10742.83 220.80 o -15 5 1 63.26 73.60 58.58 o -13 5 1 35404.18 36398.24 566.28 o -11 5 1 6932.53 6810.40 157.72 o -9 5 1 46190.74 45560.89 767.56 o -7 5 1 2643.73 2654.16 64.59 o -5 5 1 17904.97 17466.11 231.32 o -3 5 1 7312.74 7777.74 126.17 o -1 5 1 10104.44 9918.19 142.70 o 1 5 1 1000.70 746.53 39.05 o 3 5 1 8988.85 11062.77 157.72 o 5 5 1 4962.26 4737.54 97.63 o 7 5 1 73.56 -3.00 48.07 o 9 5 1 294.30 226.81 39.05 o 11 5 1 13246.24 14247.17 276.38 o 13 5 1 2398.96 2355.25 105.15 o 15 5 1 551.98 542.25 67.59 o 17 5 1 65.90 145.70 73.60 o 19 5 1 2129.18 2111.92 132.18 o 21 5 1 524.04 492.68 106.65 o 23 5 1 203.61 189.26 120.17 o 25 5 1 30.26 15.02 162.22 o -26 6 1 818.46 677.44 138.19 o -24 6 1 231.32 166.73 124.67 o -22 6 1 1047.81 979.35 133.68 o -20 6 1 120.48 111.15 105.15 o -18 6 1 4670.82 4899.76 150.21 o -16 6 1 705.57 817.13 96.13 o -14 6 1 41.96 115.66 73.60 o -12 6 1 147.44 10.51 72.10 o -10 6 1 1.72 21.03 78.11 o -8 6 1 39.55 63.09 42.06 o -6 6 1 426.16 452.12 40.56 o -4 6 1 8048.27 8130.72 132.18 o -2 6 1 1540.91 1435.98 52.57 o 0 6 1 5755.47 6388.32 112.66 o 2 6 1 2122.15 2311.69 67.59 o 4 6 1 7422.14 8199.82 135.19 o 6 6 1 912.32 820.13 58.58 o 8 6 1 5462.56 5652.30 130.68 o 10 6 1 802.25 722.50 81.11 o 12 6 1 385.51 355.99 72.10 o 14 6 1 3.34 -6.01 72.10 o 16 6 1 9329.53 8911.80 217.80 o 18 6 1 1699.24 1820.51 130.68 o 20 6 1 257.47 273.38 108.15 o 22 6 1 768.59 748.03 153.21 o 24 6 1 1900.50 1822.02 193.77 o -25 7 1 8437.82 8638.42 313.93 o -23 7 1 0.48 -121.67 121.67 o -21 7 1 6134.07 6514.49 229.82 o -19 7 1 453.16 343.97 103.64 o -17 7 1 10869.43 11394.73 262.86 o -15 7 1 16.79 -15.02 73.60 o -13 7 1 9741.93 9780.00 228.32 o -11 7 1 6950.68 6428.88 171.24 o -9 7 1 18000.28 17925.74 328.95 o -7 7 1 618.09 657.91 57.08 o -5 7 1 25560.90 26003.89 351.49 o -3 7 1 50.04 75.10 46.56 o -1 7 1 491.05 450.62 46.56 o 1 7 1 804.48 827.64 57.08 o 3 7 1 9278.30 8959.87 147.20 o 5 7 1 1303.11 1323.33 61.59 o 7 7 1 0.24 10.51 51.07 o 9 7 1 2317.67 2455.89 100.64 o 11 7 1 3245.80 3242.98 124.67 o 13 7 1 3960.37 3782.22 144.20 o 15 7 1 314.16 171.24 109.65 o 17 7 1 3.87 82.61 96.13 o 19 7 1 133.39 147.20 115.66 o 21 7 1 682.17 842.66 178.75 o 23 7 1 408.07 295.91 199.78 o -22 8 1 13.75 -49.57 133.68 o -20 8 1 1996.09 2138.95 154.71 o -18 8 1 2110.47 2461.90 154.71 o -16 8 1 232.40 228.32 99.14 o -14 8 1 28.98 -37.55 87.12 o -12 8 1 1498.09 1448.00 103.64 o -10 8 1 417.06 393.54 88.62 o -8 8 1 4150.15 3851.32 165.23 o -6 8 1 785.35 784.08 67.59 o -4 8 1 48.74 96.13 52.57 o -2 8 1 1347.07 1321.82 79.61 o 0 8 1 8009.11 7845.33 145.70 o 2 8 1 2769.97 2807.38 84.12 o 4 8 1 697.16 528.73 72.10 o 6 8 1 3104.95 2891.49 109.65 o 8 8 1 4306.04 4477.68 144.20 o 10 8 1 230.62 148.71 78.11 o 12 8 1 121.29 61.59 90.12 o 14 8 1 1653.02 1655.28 114.16 o 16 8 1 90.99 139.69 94.63 o 18 8 1 344.84 277.88 129.18 o 20 8 1 1892.43 1843.04 232.82 o 22 8 1 1718.32 1329.33 190.76 o -21 9 1 1968.77 2062.35 201.28 o -19 9 1 281.34 190.76 147.20 o -17 9 1 3762.51 3436.74 172.74 o -15 9 1 338.52 369.51 121.67 o -13 9 1 1051.82 934.29 126.17 o -11 9 1 90.28 120.17 90.12 o -9 9 1 14764.89 14559.60 313.93 o -7 9 1 110.01 45.06 81.11 o -5 9 1 48.09 139.69 67.59 o -3 9 1 678.76 606.84 70.60 o -1 9 1 8246.57 8809.66 195.27 o 1 9 1 3.36 -25.54 70.60 o 3 9 1 203.39 189.26 64.59 o 5 9 1 713.71 605.34 84.12 o 7 9 1 589.50 636.88 94.63 o 9 9 1 1863.69 2143.46 115.66 o 11 9 1 154.07 87.12 99.14 o 13 9 1 39.18 111.15 108.15 o 15 9 1 41.30 -7.51 120.17 o 17 9 1 119.70 148.71 132.18 o 19 9 1 432.15 501.69 258.36 o -18 10 1 4.81 -19.53 132.18 o -16 10 1 56.76 193.77 129.18 o -14 10 1 1621.82 1898.62 165.23 o -12 10 1 26.34 9.01 117.16 o -10 10 1 1495.55 1228.70 132.18 o -8 10 1 192.63 150.21 111.15 o -6 10 1 24.59 -103.64 103.64 o -4 10 1 805.13 826.14 96.13 o -2 10 1 28.27 39.05 82.61 o 0 10 1 960.17 716.49 84.12 o 2 10 1 664.47 626.36 84.12 o 4 10 1 4585.68 5031.95 172.74 o 6 10 1 1207.01 1090.51 114.16 o 8 10 1 2563.46 2556.53 144.20 o 10 10 1 7.31 -70.60 112.66 o 12 10 1 4003.75 4225.33 174.24 o 14 10 1 59.88 58.58 109.65 o 16 10 1 1017.69 811.12 166.73 o -15 11 1 85.53 4.51 138.19 o -13 11 1 3442.64 3322.59 184.76 o -11 11 1 29.17 -106.65 144.20 o -9 11 1 773.16 880.21 150.21 o -7 11 1 2783.94 3073.24 192.27 o -5 11 1 1545.51 1563.66 153.21 o -3 11 1 1093.82 1356.37 129.18 o -1 11 1 7.89 30.04 105.15 o 1 11 1 957.06 1198.65 118.66 o 3 11 1 829.60 684.95 127.68 o 5 11 1 2995.62 3085.26 156.22 o 7 11 1 16.76 -49.57 127.68 o 9 11 1 3325.03 3764.20 213.29 o 11 11 1 1113.24 1113.04 163.73 o 13 11 1 78.56 27.04 175.74 o -10 12 1 752.46 590.31 180.25 o -8 12 1 23.83 270.37 175.74 o -6 12 1 0.05 -87.12 156.22 o -4 12 1 761.96 803.61 147.20 o -2 12 1 1298.82 1715.37 166.73 o 0 12 1 12.37 -12.02 124.67 o 2 12 1 41.93 0.00 132.18 o 4 12 1 4289.70 5125.07 261.36 o 6 12 1 597.79 543.75 160.72 o 8 12 1 2726.76 2814.89 207.29 o -30 0 2 5070.89 5102.54 276.38 o -28 0 2 2.23 102.14 156.22 o -26 0 2 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