#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013012.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_2013012_Fobs loop_ _publ_author_name 'Lajmi, Besma' 'Hidouri, Mourad' 'Ben Amara, Mongi' _publ_section_title ; The iron phosphate K~3~Fe~5~(PO~4~)~6~ ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i156 _journal_page_last i158 _journal_volume 58 _journal_year 2002 _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 90.220 _cell_angle_gamma 90.000 _cell_length_a 6.4600 _cell_length_b 30.9970 _cell_length_c 10.6650 _exptl_crystal_F_000 1876.00 _reflns_d_resolution_high 0.6642 _[local]_cod_data_source_file br1386Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' K3Fe5P6O in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 526.00 _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 7562.85 7901.56 78.51 o 6 0 0 2964.85 3201.47 85.13 o 8 0 0 63078.64 62194.48 623.40 o 1 1 0 24525.54 25600.78 410.93 o 3 1 0 24059.63 25657.05 228.47 o 5 1 0 3376.21 3343.96 72.01 o 7 1 0 593.19 538.16 43.53 o 9 1 0 2000.48 1898.78 72.50 o 2 2 0 143897.56 149723.86 385.33 o 4 2 0 197.21 203.00 27.86 o 6 2 0 74408.23 73301.68 645.85 o 8 2 0 299.38 401.02 139.04 o 1 3 0 16907.20 17777.05 140.82 o 3 3 0 82077.44 89535.69 1133.36 o 5 3 0 81.67 197.41 66.23 o 7 3 0 12530.33 12183.21 151.06 o 9 3 0 533.99 579.98 53.35 o 2 4 0 8948.33 9616.20 142.88 o 4 4 0 109399.27 113607.86 600.97 o 6 4 0 26457.94 26209.36 558.57 o 8 4 0 3359.53 3195.70 103.39 o 1 5 0 5127.76 5036.22 50.90 o 3 5 0 11129.81 12027.24 84.69 o 5 5 0 328.60 481.48 28.40 o 7 5 0 2541.94 2614.30 60.15 o 9 5 0 1283.09 1393.37 86.40 o 0 6 0 19389.93 19587.20 156.05 o 2 6 0 2536.94 3762.00 52.21 o 4 6 0 6346.58 6089.20 59.96 o 6 6 0 24071.46 24019.25 136.59 o 8 6 0 749.99 701.54 51.56 o 1 7 0 1772.06 2401.73 29.73 o 3 7 0 115.20 201.04 32.28 o 5 7 0 3246.19 3189.28 55.50 o 7 7 0 16.65 16.74 43.11 o 9 7 0 403.19 318.61 109.76 o 0 8 0 31244.29 31174.48 225.12 o 2 8 0 14044.28 12871.16 89.75 o 4 8 0 29723.63 29094.92 297.51 o 6 8 0 1288.47 1259.91 47.62 o 8 8 0 15.86 10.20 72.64 o 1 9 0 57875.79 57082.86 707.56 o 3 9 0 12616.71 12514.58 503.07 o 5 9 0 12159.39 12231.30 128.83 o 7 9 0 7693.08 7839.83 91.98 o 9 9 0 4012.13 4243.57 72.35 o 0 10 0 171943.03 168364.19 600.84 o 2 10 0 4984.42 2572.26 35.70 o 4 10 0 1171.70 1257.67 85.42 o 6 10 0 20715.55 20871.45 212.48 o 8 10 0 6415.70 6507.50 293.46 o 1 11 0 9266.16 8013.07 110.35 o 3 11 0 22029.49 22876.07 156.73 o 5 11 0 1298.05 1483.52 43.30 o 7 11 0 17511.08 17731.88 188.84 o 9 11 0 1478.88 1567.47 66.76 o 0 12 0 44296.57 43192.40 321.51 o 2 12 0 8254.65 9620.07 159.78 o 4 12 0 7960.09 7470.73 70.21 o 6 12 0 2.90 -37.56 83.15 o 8 12 0 4327.60 4648.17 114.33 o 1 13 0 450.04 233.65 72.71 o 3 13 0 39957.11 40328.65 944.65 o 5 13 0 1483.69 1681.99 47.64 o 7 13 0 4631.80 4758.18 130.85 o 9 13 0 5563.32 5685.58 137.98 o 0 14 0 13601.80 15198.85 149.44 o 2 14 0 55809.84 56637.80 744.47 o 4 14 0 57129.02 57235.47 586.16 o 6 14 0 38630.00 38755.17 1503.66 o 8 14 0 354.95 254.23 52.81 o 1 15 0 4828.27 4197.28 46.18 o 3 15 0 43894.23 43938.61 906.64 o 5 15 0 2388.66 2425.56 54.27 o 7 15 0 1828.30 1829.41 59.31 o 9 15 0 3654.75 3796.12 86.89 o 0 16 0 60872.41 60034.14 437.96 o 2 16 0 2656.10 2498.07 42.95 o 4 16 0 10277.55 10029.25 84.64 o 6 16 0 0.91 12.56 47.77 o 8 16 0 1767.88 1656.29 67.03 o 1 17 0 108.28 299.91 69.24 o 3 17 0 977.50 926.75 38.54 o 5 17 0 509.71 562.46 41.37 o 7 17 0 173.31 290.94 119.22 o 9 17 0 279.32 304.48 72.58 o 0 18 0 64120.04 63782.55 479.86 o 2 18 0 3418.97 3550.97 51.09 o 4 18 0 186.56 214.43 40.52 o 6 18 0 7489.92 7105.63 88.19 o 8 18 0 2118.99 2159.38 69.90 o 1 19 0 355.01 301.04 29.97 o 3 19 0 26729.87 25816.00 452.18 o 5 19 0 2041.55 2044.36 53.23 o 7 19 0 4.19 55.05 59.71 o 0 20 0 140302.67 135727.94 747.57 o 2 20 0 758.62 656.74 36.12 o 4 20 0 9999.74 9530.22 272.69 o 6 20 0 231.10 271.20 132.25 o 8 20 0 2825.93 3046.15 78.51 o 1 21 0 26139.77 25471.43 185.01 o 3 21 0 49539.77 48498.72 771.97 o 5 21 0 6596.15 6488.92 99.27 o 7 21 0 12246.70 12443.09 158.45 o 0 22 0 416.77 813.61 51.66 o 2 22 0 119.34 138.72 33.96 o 4 22 0 1727.59 1701.38 50.86 o 6 22 0 4394.97 4471.52 78.57 o 8 22 0 351.25 447.63 56.52 o 1 23 0 62559.32 61674.79 386.73 o 3 23 0 24491.26 23732.66 408.46 o 5 23 0 9592.17 9305.65 215.57 o 7 23 0 25711.98 25802.69 186.65 o 0 24 0 54688.95 52399.54 508.21 o 2 24 0 9207.03 9288.29 158.62 o 4 24 0 319.75 424.52 49.09 o 6 24 0 21942.79 21805.76 466.05 o 8 24 0 895.32 914.92 63.65 o 1 25 0 6815.05 6669.01 132.59 o 3 25 0 1290.95 1424.33 48.10 o 5 25 0 1782.83 1603.14 58.12 o 7 25 0 4981.85 4981.32 125.38 o 0 26 0 393.82 885.27 58.11 o 2 26 0 6413.97 6543.74 105.88 o 4 26 0 15.23 64.20 77.65 o 6 26 0 16897.29 16868.13 142.39 o 8 26 0 108.90 39.18 95.95 o 1 27 0 234.46 374.38 38.25 o 3 27 0 365.06 447.53 41.16 o 5 27 0 851.67 938.93 78.72 o 7 27 0 4653.89 4712.70 108.54 o 0 28 0 6.79 -27.16 95.06 o 2 28 0 127.73 154.84 36.99 o 4 28 0 2428.17 2567.04 67.17 o 6 28 0 182.28 188.03 49.90 o 1 29 0 4320.42 4248.95 66.37 o 3 29 0 32.63 39.12 78.15 o 5 29 0 233.61 298.60 47.82 o 7 29 0 5909.44 6183.68 218.48 o 0 30 0 56029.03 54539.59 509.98 o 2 30 0 410.75 527.84 163.09 o 4 30 0 17378.62 16929.82 158.51 o 6 30 0 242.73 240.51 64.46 o 1 31 0 103.41 141.87 47.33 o 3 31 0 7328.44 7478.09 91.34 o 5 31 0 62.30 83.87 46.77 o 7 31 0 515.32 495.03 59.11 o 0 32 0 19626.06 20146.83 200.25 o 2 32 0 16468.89 15872.00 124.42 o 4 32 0 17118.60 16901.84 138.54 o 6 32 0 5007.60 5267.00 96.38 o 1 33 0 6588.17 6490.23 84.15 o 3 33 0 2800.35 2857.12 123.21 o 5 33 0 264.51 179.27 64.56 o 0 34 0 15565.59 15666.06 175.79 o 2 34 0 632.69 623.99 70.47 o 4 34 0 18901.29 18621.79 163.77 o 6 34 0 2335.16 2436.05 78.16 o 1 35 0 136.70 221.48 41.69 o 3 35 0 363.78 423.71 48.38 o 5 35 0 27.21 -7.23 99.94 o 0 36 0 49312.55 47634.62 478.97 o 2 36 0 17.63 72.04 42.82 o 4 36 0 21243.07 21388.88 165.15 o 6 36 0 79.55 81.76 141.70 o 1 37 0 307.53 349.76 51.76 o 3 37 0 9535.67 9764.43 114.17 o 5 37 0 11.27 94.22 49.15 o 0 38 0 231.44 775.88 77.92 o 2 38 0 6405.46 6524.32 137.59 o 4 38 0 355.73 373.01 55.10 o 1 39 0 144.07 293.75 46.81 o 3 39 0 7323.82 7226.73 112.85 o 5 39 0 5.38 -56.69 107.58 o 0 40 0 6972.89 6768.75 138.72 o 2 40 0 6902.52 7163.52 101.95 o 4 40 0 3833.10 4072.36 89.32 o 1 41 0 638.56 691.91 54.69 o 3 41 0 922.77 1132.31 61.64 o 0 42 0 2217.68 2239.69 97.78 o 2 42 0 4.64 67.46 81.70 o 4 42 0 826.95 876.53 63.80 o 1 43 0 684.11 917.09 67.69 o 3 43 0 1970.82 2024.46 88.31 o 0 44 0 4107.32 4280.09 124.79 o 2 44 0 5877.95 6204.28 102.85 o 1 45 0 2113.55 2296.25 72.76 o 0 46 0 363.32 154.73 156.74 o -9 1 1 2155.15 2187.87 69.85 o -7 1 1 1178.26 1215.13 53.11 o -5 1 1 14393.89 14662.41 103.39 o -3 1 1 14870.42 15317.61 274.15 o -1 1 1 54465.68 55691.09 796.48 o 1 1 1 31726.20 34541.77 248.55 o 3 1 1 22251.61 22886.38 153.81 o 5 1 1 13182.49 13577.85 107.88 o 7 1 1 2329.84 2429.39 57.81 o 9 1 1 3178.28 3063.33 77.51 o -8 2 1 5370.18 5316.17 175.01 o -6 2 1 711.30 785.26 40.58 o -4 2 1 5713.59 5696.24 54.99 o -2 2 1 78134.24 78347.85 1008.43 o 2 2 1 4983.94 5176.27 92.65 o 4 2 1 207.95 200.04 26.57 o 6 2 1 17603.70 17301.22 169.32 o 8 2 1 12563.44 12453.82 282.00 o -9 3 1 290.30 197.43 66.14 o -7 3 1 272.15 244.98 38.78 o -5 3 1 209.24 364.72 67.46 o -3 3 1 5083.66 5970.43 71.20 o -1 3 1 2347.26 2156.91 40.44 o 1 3 1 7944.43 8157.09 229.35 o 3 3 1 31809.83 35191.66 514.24 o 5 3 1 1259.77 1182.02 39.92 o 7 3 1 3125.49 3229.92 88.91 o 9 3 1 22.63 63.37 95.31 o -8 4 1 5120.54 4969.41 82.59 o -6 4 1 17517.81 17457.34 230.67 o -4 4 1 4788.16 5018.39 79.84 o -2 4 1 4654.90 4559.53 93.00 o 0 4 1 23532.44 24269.80 422.72 o 2 4 1 54277.63 54791.71 233.28 o 4 4 1 6229.56 6545.29 133.07 o 6 4 1 2448.04 2484.22 77.54 o 8 4 1 147.38 155.17 64.12 o -9 5 1 3269.22 3325.02 79.24 o -7 5 1 3463.66 3429.34 64.76 o -5 5 1 8533.17 8632.82 90.23 o -3 5 1 18877.02 19135.84 207.46 o -1 5 1 54004.32 52008.93 1596.15 o 1 5 1 18958.50 19022.19 117.77 o 3 5 1 58640.08 59989.66 808.43 o 5 5 1 7056.17 7332.24 78.09 o 7 5 1 9260.36 9294.53 96.59 o 9 5 1 5885.16 5871.49 136.66 o -8 6 1 9939.33 9745.11 184.82 o -6 6 1 22579.85 22721.49 132.36 o -4 6 1 2698.09 2718.60 59.63 o -2 6 1 37.99 207.49 69.13 o 0 6 1 30823.27 31779.28 475.20 o 2 6 1 83925.89 85636.80 1018.18 o 4 6 1 19470.04 19721.79 273.24 o 6 6 1 958.52 979.64 36.88 o 8 6 1 444.91 463.62 49.98 o -9 7 1 815.48 784.04 57.28 o -7 7 1 300.12 389.16 51.53 o -5 7 1 11704.99 11744.85 88.79 o -3 7 1 2.07 -25.36 30.76 o -1 7 1 22.76 161.53 117.32 o 1 7 1 448.36 499.19 32.63 o 3 7 1 5617.14 5989.82 51.65 o 5 7 1 6316.60 6382.37 69.20 o 7 7 1 249.05 230.83 35.40 o 9 7 1 11.15 -65.91 65.91 o -8 8 1 58.03 75.56 38.23 o -6 8 1 1079.78 1171.20 67.14 o -4 8 1 19269.40 18930.65 131.67 o -2 8 1 69022.68 68136.66 466.12 o 0 8 1 22041.85 22397.31 397.88 o 2 8 1 680.09 685.24 25.17 o 4 8 1 232.86 378.05 43.42 o 6 8 1 12273.45 12293.00 106.40 o 8 8 1 7777.84 7870.05 84.06 o -9 9 1 522.53 546.13 46.09 o -7 9 1 71.02 124.99 52.59 o -5 9 1 5518.53 5516.18 105.64 o -3 9 1 299.13 170.26 25.56 o -1 9 1 3002.07 2868.20 34.88 o 1 9 1 3105.78 2994.46 33.85 o 3 9 1 2152.54 1970.74 73.55 o 5 9 1 9906.60 10015.89 118.66 o 7 9 1 1008.86 1048.18 60.35 o 9 9 1 1692.33 1607.99 56.18 o -8 10 1 36.39 71.97 57.97 o -6 10 1 3.94 -14.32 73.81 o -4 10 1 8975.32 9322.93 75.23 o -2 10 1 21123.16 22414.72 460.03 o 0 10 1 15523.12 15683.73 492.51 o 2 10 1 476.14 371.77 23.68 o 4 10 1 2375.66 2496.79 46.08 o 6 10 1 1169.56 1407.51 65.70 o 8 10 1 4912.19 4992.52 84.72 o -9 11 1 10851.96 10743.59 127.03 o -7 11 1 1537.81 1571.01 64.25 o -5 11 1 7236.19 7496.21 78.91 o -3 11 1 1213.19 1094.28 34.18 o -1 11 1 35397.38 32292.88 437.36 o 1 11 1 3649.52 3330.49 41.97 o 3 11 1 12552.87 11704.68 329.21 o 5 11 1 197.35 195.44 79.82 o 7 11 1 2816.37 2820.22 93.58 o 9 11 1 4904.04 4932.84 148.99 o -8 12 1 3601.75 3747.81 78.36 o -6 12 1 452.26 483.94 40.31 o -4 12 1 2097.00 1828.53 44.91 o -2 12 1 28204.52 26942.92 264.22 o 0 12 1 994.07 1087.95 47.68 o 2 12 1 28110.05 29645.61 601.34 o 4 12 1 12868.74 13060.76 217.70 o 6 12 1 436.77 445.14 43.31 o 8 12 1 1291.61 1386.72 82.62 o -9 13 1 54.88 161.46 68.59 o -7 13 1 3742.65 3695.88 73.12 o -5 13 1 330.05 437.64 38.28 o -3 13 1 7409.41 7760.55 66.36 o -1 13 1 2364.24 3003.13 49.06 o 1 13 1 19236.65 20133.83 145.21 o 3 13 1 6973.17 7131.26 63.03 o 5 13 1 166.96 107.23 36.03 o 7 13 1 1797.28 1814.16 59.79 o 9 13 1 15.66 21.82 73.02 o -8 14 1 7.08 52.00 89.95 o -6 14 1 1075.97 1161.00 61.35 o -4 14 1 90.56 143.15 32.60 o -2 14 1 423.75 379.71 27.87 o 0 14 1 730.57 835.61 28.51 o 2 14 1 2786.53 2588.67 39.88 o 4 14 1 84.33 108.91 99.63 o 6 14 1 1315.71 1436.74 50.82 o 8 14 1 123.67 79.24 91.83 o -9 15 1 5353.90 5366.46 99.83 o -7 15 1 7830.76 7671.64 96.95 o -5 15 1 30436.86 30813.31 214.37 o -3 15 1 32414.16 33134.61 469.48 o -1 15 1 51632.88 49572.09 514.83 o 1 15 1 20544.82 20280.39 188.20 o 3 15 1 63190.68 64966.21 600.07 o 5 15 1 16051.19 16338.74 154.70 o 7 15 1 12822.15 12850.10 119.03 o 9 15 1 2406.60 2449.05 100.24 o -8 16 1 3682.04 3645.93 96.26 o -6 16 1 8268.08 8385.08 199.53 o -4 16 1 742.53 757.68 40.46 o -2 16 1 6544.42 6807.97 157.15 o 0 16 1 1468.80 1635.53 34.58 o 2 16 1 25470.06 24886.21 167.94 o 4 16 1 9495.05 9097.18 125.13 o 6 16 1 9.14 -6.06 78.14 o 8 16 1 900.82 815.68 59.36 o -9 17 1 522.58 607.70 61.31 o -7 17 1 760.41 821.54 52.87 o -5 17 1 5897.24 5576.35 73.97 o -3 17 1 683.38 698.45 37.97 o -1 17 1 1137.43 963.45 57.36 o 1 17 1 3954.25 3840.73 77.08 o 3 17 1 20.34 162.98 62.78 o 5 17 1 4554.43 4461.19 67.56 o 7 17 1 45.16 41.93 85.77 o 9 17 1 835.93 851.34 64.35 o -8 18 1 59.50 30.80 62.89 o -6 18 1 97.71 66.08 142.82 o -4 18 1 8359.78 7748.54 79.74 o -2 18 1 4767.35 5085.94 194.46 o 0 18 1 11369.68 11520.08 91.38 o 2 18 1 2089.56 2026.17 43.33 o 4 18 1 1227.99 1287.48 44.48 o 6 18 1 849.98 925.33 47.52 o 8 18 1 2130.54 2051.55 68.11 o -7 19 1 509.80 551.23 51.85 o -5 19 1 1371.45 1356.67 61.14 o -3 19 1 2548.08 2208.35 49.81 o -1 19 1 726.28 727.02 41.87 o 1 19 1 12174.63 11614.80 134.04 o 3 19 1 1341.94 1427.96 43.96 o 5 19 1 6955.68 6938.53 124.06 o 7 19 1 59.02 107.69 92.16 o -8 20 1 308.10 317.85 54.78 o -6 20 1 260.19 320.69 45.15 o -4 20 1 1238.67 1244.51 46.74 o -2 20 1 9999.50 9798.61 79.53 o 0 20 1 477.93 472.71 65.69 o 2 20 1 2214.16 2054.15 50.25 o 4 20 1 232.42 169.26 77.81 o 6 20 1 1544.52 1543.06 70.49 o 8 20 1 4617.94 4828.04 90.99 o -7 21 1 7385.56 7349.55 182.57 o -5 21 1 1284.74 1216.90 115.59 o -3 21 1 20853.52 19922.40 283.32 o -1 21 1 40892.78 40212.98 258.98 o 1 21 1 52895.44 52422.85 340.74 o 3 21 1 9339.98 8767.49 82.31 o 5 21 1 3141.58 2876.99 168.91 o 7 21 1 1531.90 1606.77 63.78 o -8 22 1 3544.09 3491.49 103.38 o -6 22 1 1165.79 1204.42 53.60 o -4 22 1 40.45 229.51 38.86 o -2 22 1 3994.59 3637.25 152.97 o 0 22 1 172.50 287.32 90.17 o 2 22 1 5721.71 5725.03 126.97 o 4 22 1 1185.09 1145.76 45.30 o 6 22 1 636.79 734.61 72.48 o 8 22 1 1540.40 1371.28 68.69 o -7 23 1 808.38 747.98 60.88 o -5 23 1 6358.48 6458.00 152.34 o -3 23 1 4002.42 3761.34 63.29 o -1 23 1 17268.91 16934.31 120.02 o 1 23 1 100.34 116.00 75.58 o 3 23 1 34980.33 33800.19 242.15 o 5 23 1 18.16 -24.26 81.41 o 7 23 1 7984.11 8172.83 311.86 o -8 24 1 300.95 412.48 77.37 o -6 24 1 636.33 624.64 51.66 o -4 24 1 25.36 -17.20 84.82 o -2 24 1 1157.00 1094.67 45.55 o 0 24 1 909.94 823.37 39.52 o 2 24 1 34.46 -9.12 44.13 o 4 24 1 3884.37 3976.63 67.03 o 6 24 1 830.91 914.28 95.86 o 8 24 1 796.49 836.15 62.82 o -7 25 1 15427.08 15228.31 257.00 o -5 25 1 25314.24 26388.03 419.26 o -3 25 1 39671.37 39661.74 273.24 o -1 25 1 5689.52 5668.76 68.71 o 1 25 1 14365.45 14049.37 100.28 o 3 25 1 20467.67 21156.37 416.10 o 5 25 1 33656.98 33930.39 238.04 o 7 25 1 9027.34 9297.28 165.33 o -8 26 1 3333.38 3445.91 107.16 o -6 26 1 1194.50 1170.31 61.42 o -4 26 1 431.72 586.22 61.01 o -2 26 1 6895.07 6559.12 118.50 o 0 26 1 2330.79 2414.23 51.19 o 2 26 1 9.72 9.23 35.61 o 4 26 1 1428.09 1324.93 51.37 o 6 26 1 8529.33 8431.87 105.63 o 8 26 1 1677.11 1660.76 72.68 o -7 27 1 2894.12 2801.26 81.55 o -5 27 1 490.08 418.42 71.03 o -3 27 1 4307.40 4041.87 105.56 o -1 27 1 4472.18 4253.43 64.01 o 1 27 1 12923.13 12669.90 101.45 o 3 27 1 392.46 422.76 41.42 o 5 27 1 35.27 -14.08 123.89 o 7 27 1 462.99 455.76 56.94 o -6 28 1 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