#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/76/2207603.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_2207603_Fobs loop_ _publ_author_name 'Morawitz, Thorsten' 'Lerner, Hans-Wolfram' 'Bru Roig, Miriam' 'Bolte, Michael' _publ_section_title ; 1,1,4,7,7-Pentamethyldiethylenetriammonium bis(hexafluorophosphate) ; _journal_coeditor_code LH6562 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4367 _journal_page_last o4368 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.440 _cell_angle_gamma 90.000 _cell_length_a 8.7310 _cell_length_b 12.7348 _cell_length_c 17.2366 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7765 _[local]_cod_data_source_file lh6562Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa501 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.95 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 29.65 28.27 2.60 o 3 0 0 1317.75 1182.66 58.99 o 4 0 0 799.84 764.11 35.56 o 5 0 0 4701.12 4631.56 197.18 o 6 0 0 208.55 203.26 7.21 o 7 0 0 1.00 4.22 1.24 o 8 0 0 981.46 991.27 45.77 o 9 0 0 605.39 572.39 32.50 o 10 0 0 4.90 10.94 1.11 o 11 0 0 90.61 99.74 5.11 o 1 1 0 5.18 5.85 1.04 o 3 1 0 1577.53 1725.03 67.17 o 4 1 0 8.90 26.34 0.98 o 5 1 0 1079.80 1243.81 32.57 o 6 1 0 627.52 649.18 14.27 o 7 1 0 109.99 93.87 1.52 o 8 1 0 591.00 568.93 7.15 o 9 1 0 246.34 219.06 5.28 o 10 1 0 26.79 23.11 1.20 o 11 1 0 2.97 6.94 0.93 o 0 2 0 8759.56 8630.45 71.93 o 2 2 0 30.42 36.99 1.85 o 3 2 0 316.24 301.63 7.98 o 4 2 0 1037.44 992.75 28.36 o 5 2 0 901.99 966.77 32.09 o 6 2 0 487.61 493.51 13.06 o 7 2 0 2263.44 2298.42 57.72 o 8 2 0 393.70 420.84 9.72 o 9 2 0 112.20 126.53 3.51 o 10 2 0 12.19 11.91 0.83 o 11 2 0 40.81 45.98 2.93 o 2 3 0 3150.97 3135.70 95.75 o 3 3 0 996.81 1127.68 25.14 o 4 3 0 360.90 334.59 10.11 o 5 3 0 1504.80 1469.29 42.63 o 6 3 0 26.12 28.09 1.70 o 7 3 0 0.67 3.29 1.27 o 8 3 0 16.27 18.65 1.23 o 9 3 0 308.72 288.33 7.33 o 10 3 0 36.27 41.29 1.75 o 0 4 0 485.68 536.14 4.05 o 1 4 0 175.80 185.52 3.05 o 2 4 0 2224.61 2109.69 73.68 o 3 4 0 169.18 200.11 17.33 o 4 4 0 784.28 722.45 21.97 o 5 4 0 3677.20 3575.20 49.79 o 6 4 0 34.64 36.07 1.17 o 7 4 0 9.12 8.78 1.34 o 8 4 0 1595.31 1575.64 40.43 o 9 4 0 34.88 40.51 1.10 o 10 4 0 108.29 113.01 3.07 o 1 5 0 686.75 756.19 28.97 o 2 5 0 193.54 243.16 5.74 o 3 5 0 382.92 413.76 16.03 o 4 5 0 936.24 907.72 30.97 o 5 5 0 209.46 200.19 6.56 o 6 5 0 1866.33 1774.45 46.60 o 7 5 0 81.15 74.64 2.21 o 8 5 0 60.03 60.97 1.46 o 9 5 0 89.48 86.45 2.56 o 10 5 0 34.02 32.76 1.50 o 0 6 0 0.18 5.90 1.81 o 1 6 0 139.47 107.32 2.09 o 2 6 0 1263.07 1292.91 22.58 o 3 6 0 4536.16 4572.67 119.66 o 4 6 0 1300.90 1243.91 46.06 o 5 6 0 19.53 24.25 1.28 o 6 6 0 0.01 1.96 0.83 o 7 6 0 43.82 45.99 2.04 o 8 6 0 437.39 416.63 9.67 o 9 6 0 34.83 36.87 0.96 o 10 6 0 368.33 355.64 12.06 o 1 7 0 2316.57 2501.47 73.61 o 2 7 0 4209.61 4231.16 178.69 o 3 7 0 108.02 159.90 6.18 o 4 7 0 1637.00 1571.31 51.97 o 5 7 0 517.49 472.47 17.16 o 6 7 0 1.57 4.95 0.91 o 7 7 0 433.66 397.84 12.88 o 8 7 0 205.92 204.62 5.96 o 9 7 0 6.58 8.90 0.97 o 10 7 0 283.45 293.62 8.75 o 0 8 0 1543.83 1672.04 101.31 o 1 8 0 2558.91 2920.76 76.25 o 2 8 0 4810.22 4882.47 75.05 o 3 8 0 1067.69 1042.85 30.87 o 4 8 0 696.80 690.03 30.06 o 5 8 0 628.88 579.59 19.59 o 6 8 0 493.34 487.90 16.15 o 7 8 0 311.46 310.21 9.47 o 8 8 0 102.79 85.48 2.65 o 9 8 0 108.69 99.86 2.68 o 1 9 0 1550.39 1590.71 57.80 o 2 9 0 220.08 193.02 6.12 o 3 9 0 1802.14 1747.20 46.09 o 4 9 0 26.16 32.55 1.88 o 5 9 0 66.38 64.78 3.18 o 6 9 0 40.35 38.19 1.13 o 7 9 0 0.58 1.87 0.97 o 8 9 0 22.95 20.69 1.17 o 9 9 0 130.09 137.72 7.05 o 0 10 0 641.01 683.30 31.66 o 1 10 0 557.62 670.60 18.22 o 2 10 0 358.80 380.62 10.16 o 3 10 0 2.13 4.71 1.00 o 4 10 0 415.33 392.87 14.64 o 5 10 0 1017.95 1036.42 43.35 o 6 10 0 9.13 10.82 1.02 o 7 10 0 122.76 128.56 5.87 o 8 10 0 1.01 2.62 0.90 o 1 11 0 21.89 28.53 1.43 o 2 11 0 231.20 230.31 9.27 o 3 11 0 264.33 251.64 7.83 o 4 11 0 6.91 9.12 1.00 o 5 11 0 8.29 9.27 0.99 o 6 11 0 7.30 9.32 1.08 o 7 11 0 212.02 210.69 10.05 o 8 11 0 1.47 3.59 1.07 o 0 12 0 448.52 483.29 4.44 o 1 12 0 55.98 62.36 1.24 o 2 12 0 272.00 266.68 9.30 o 3 12 0 540.37 501.53 13.64 o 4 12 0 126.02 111.88 2.66 o 5 12 0 31.23 28.20 1.59 o 6 12 0 19.46 24.53 1.01 o 7 12 0 11.41 14.02 1.03 o 1 13 0 29.14 32.53 1.38 o 2 13 0 52.04 53.84 5.61 o 3 13 0 37.68 37.58 1.43 o 4 13 0 73.35 71.27 2.23 o 5 13 0 47.33 44.94 2.41 o 6 13 0 0.08 2.04 1.14 o 0 14 0 0.19 4.03 1.69 o 1 14 0 20.62 17.43 1.20 o 2 14 0 46.71 49.03 1.40 o 3 14 0 0.42 2.04 0.95 o 4 14 0 43.88 52.90 1.85 o 5 14 0 28.33 36.29 1.85 o 1 15 0 25.18 25.54 1.13 o 2 15 0 33.45 40.28 1.63 o 3 15 0 54.21 58.01 1.76 o 4 15 0 384.97 381.08 19.99 o 0 16 0 141.29 150.61 2.67 o 1 16 0 0.00 0.59 1.20 o 2 16 0 6.43 6.55 1.03 o -11 1 1 39.90 39.20 1.04 o -10 1 1 27.26 36.91 1.57 o -9 1 1 189.33 194.30 3.96 o -8 1 1 144.74 143.59 3.29 o -7 1 1 727.39 742.56 13.24 o -6 1 1 96.39 104.83 1.13 o -5 1 1 3.64 4.79 0.80 o -4 1 1 1741.76 1720.90 39.55 o -3 1 1 2811.47 3051.74 69.50 o -2 1 1 7622.69 6728.73 642.08 o -1 1 1 144.67 128.35 3.74 o 0 1 1 832.95 815.59 11.53 o 1 1 1 4927.17 4861.70 175.98 o 2 1 1 153.72 172.85 4.52 o 3 1 1 3736.98 3535.18 99.88 o 4 1 1 5250.06 5625.56 100.14 o 5 1 1 16.22 16.79 0.91 o 6 1 1 651.65 670.67 19.29 o 7 1 1 6.78 5.73 0.87 o 8 1 1 72.98 94.04 2.24 o 9 1 1 0.01 2.71 1.16 o 10 1 1 107.45 114.00 2.39 o -11 2 1 5.60 2.87 0.87 o -10 2 1 160.67 186.39 6.31 o -9 2 1 1063.47 1103.59 36.97 o -8 2 1 3.26 4.26 0.89 o -7 2 1 1758.78 1710.15 40.33 o -6 2 1 1205.18 1188.02 31.36 o -5 2 1 1119.74 1104.81 26.28 o -4 2 1 126.34 83.96 1.52 o -3 2 1 1918.20 2023.99 62.63 o -2 2 1 1012.38 939.13 15.01 o 0 2 1 0.05 11.51 1.46 o 1 2 1 1084.51 841.62 26.80 o 2 2 1 7484.55 7370.84 210.27 o 3 2 1 211.93 224.23 5.91 o 4 2 1 2264.21 2313.05 38.06 o 5 2 1 2121.97 2112.91 47.60 o 6 2 1 294.48 268.93 7.10 o 7 2 1 383.83 381.43 9.26 o 8 2 1 1234.78 1229.86 18.14 o 9 2 1 13.34 21.01 0.89 o 10 2 1 152.76 169.47 4.43 o -10 3 1 347.84 333.44 10.07 o -9 3 1 0.00 1.89 1.29 o -8 3 1 157.27 156.47 4.74 o -7 3 1 20.66 28.81 0.89 o -6 3 1 698.61 614.81 18.15 o -5 3 1 16.92 19.28 1.38 o -4 3 1 31.66 55.74 3.02 o -3 3 1 650.93 686.68 12.11 o -2 3 1 1366.09 1153.53 33.39 o -1 3 1 8331.81 7408.69 48.93 o 1 3 1 442.29 371.68 7.94 o 2 3 1 2773.32 2374.92 75.79 o 3 3 1 4333.19 4272.54 93.18 o 4 3 1 40.24 39.13 1.45 o 5 3 1 104.05 115.20 3.68 o 6 3 1 482.20 467.32 10.35 o 7 3 1 1520.96 1588.31 41.26 o 8 3 1 15.91 25.22 1.36 o 9 3 1 192.08 219.72 4.38 o 10 3 1 0.62 0.96 0.83 o -10 4 1 224.22 232.90 6.91 o -9 4 1 0.58 2.79 1.65 o -8 4 1 3287.14 3422.23 106.37 o -7 4 1 0.39 4.92 0.84 o -6 4 1 2710.53 2696.95 71.25 o -5 4 1 1158.90 1163.28 30.51 o -4 4 1 170.34 206.77 5.50 o -3 4 1 6.93 8.68 0.93 o -2 4 1 12.45 9.11 1.53 o 0 4 1 4556.79 4828.35 279.03 o 1 4 1 1314.30 1265.06 22.77 o 2 4 1 651.75 546.53 25.98 o 3 4 1 633.69 576.75 9.70 o 4 4 1 513.37 446.65 7.88 o 5 4 1 438.74 472.08 13.84 o 6 4 1 1038.88 1022.93 36.80 o 7 4 1 2203.13 2292.42 39.60 o 8 4 1 124.20 116.92 2.66 o 9 4 1 1723.59 1770.69 44.17 o 10 4 1 1.59 1.37 0.86 o -10 5 1 135.53 151.69 4.55 o -9 5 1 324.82 347.97 10.26 o -8 5 1 2.40 3.42 0.78 o -7 5 1 698.83 699.14 29.04 o -6 5 1 8.70 10.95 1.32 o -5 5 1 854.22 819.68 23.04 o -4 5 1 209.74 197.85 6.83 o -3 5 1 4.58 3.53 0.86 o -2 5 1 152.70 152.54 8.59 o -1 5 1 4410.93 4671.96 143.79 o 0 5 1 3.68 4.63 1.04 o 1 5 1 4707.41 4705.27 97.80 o 2 5 1 226.88 259.26 4.99 o 3 5 1 567.63 520.13 20.77 o 4 5 1 722.34 705.14 23.22 o 5 5 1 159.20 159.27 4.63 o 6 5 1 396.50 375.96 8.00 o 7 5 1 127.58 130.97 3.32 o 8 5 1 37.42 34.07 2.05 o 9 5 1 48.39 40.84 1.69 o 10 5 1 221.23 211.27 7.88 o -10 6 1 18.13 20.34 1.27 o -9 6 1 990.01 1048.17 33.36 o -8 6 1 188.21 181.51 5.12 o -7 6 1 953.66 973.08 21.47 o -6 6 1 135.61 134.58 4.70 o -5 6 1 72.75 75.73 2.67 o -4 6 1 99.64 83.67 3.69 o -3 6 1 891.67 844.14 18.54 o -2 6 1 260.86 244.90 6.52 o -1 6 1 269.88 250.10 8.91 o 0 6 1 2318.05 2233.42 55.32 o 1 6 1 1706.09 1920.25 53.99 o 2 6 1 184.15 150.34 4.06 o 3 6 1 3630.15 3659.31 133.85 o 4 6 1 514.44 477.66 13.38 o 5 6 1 1144.64 1144.33 22.29 o 6 6 1 355.61 356.86 8.09 o 7 6 1 1373.71 1299.36 35.48 o 8 6 1 347.17 335.29 8.84 o 9 6 1 7.40 6.27 1.22 o 10 6 1 112.52 88.06 2.56 o -10 7 1 89.41 99.31 4.00 o -9 7 1 21.61 27.24 1.25 o -8 7 1 0.03 3.13 1.41 o -7 7 1 412.99 401.94 13.26 o -6 7 1 442.12 402.09 11.85 o -5 7 1 543.06 532.49 14.07 o -4 7 1 10.90 18.01 1.63 o -3 7 1 5.37 7.27 1.04 o -2 7 1 2164.23 2509.48 36.60 o -1 7 1 62.15 75.84 1.45 o 0 7 1 119.21 144.47 4.10 o 1 7 1 11.22 9.23 1.24 o 2 7 1 933.71 910.52 22.75 o 3 7 1 34.72 44.17 0.91 o 4 7 1 694.77 729.99 23.71 o 5 7 1 150.22 161.88 7.24 o 6 7 1 7.62 7.79 0.88 o 7 7 1 363.52 318.27 8.99 o 8 7 1 35.24 35.00 1.08 o 9 7 1 1.01 4.08 0.89 o -9 8 1 0.92 2.97 1.12 o -8 8 1 25.38 25.93 1.14 o -7 8 1 39.53 34.07 1.03 o -6 8 1 46.95 43.31 1.85 o -5 8 1 341.33 330.46 14.75 o -4 8 1 188.06 156.29 6.75 o -3 8 1 363.23 359.74 7.69 o -2 8 1 589.22 567.21 13.75 o -1 8 1 860.92 869.87 32.02 o 0 8 1 3343.29 3868.67 32.45 o 1 8 1 291.58 319.59 8.74 o 2 8 1 67.04 93.39 2.83 o 3 8 1 48.08 58.27 2.27 o 4 8 1 105.18 114.11 5.29 o 5 8 1 234.17 236.66 7.02 o 6 8 1 41.24 47.84 1.75 o 7 8 1 0.18 1.07 0.92 o 8 8 1 117.93 108.47 4.31 o 9 8 1 50.80 47.46 1.72 o -9 9 1 0.19 2.03 0.84 o -8 9 1 0.28 1.33 0.93 o -7 9 1 66.00 54.10 2.64 o -6 9 1 26.43 24.09 1.02 o -5 9 1 13.61 19.24 1.21 o -4 9 1 896.38 866.84 28.42 o -3 9 1 538.83 546.97 29.60 o -2 9 1 2204.93 2172.92 70.36 o -1 9 1 307.91 341.58 13.75 o 0 9 1 7.87 9.49 1.03 o 1 9 1 452.26 510.98 5.95 o 2 9 1 35.87 38.42 1.14 o 3 9 1 350.35 365.80 9.40 o 4 9 1 268.35 248.18 7.79 o 5 9 1 48.60 53.34 2.75 o 6 9 1 272.37 259.98 11.97 o 7 9 1 108.76 112.08 4.47 o 8 9 1 2.92 6.09 0.81 o 9 9 1 7.79 9.35 0.96 o -8 10 1 12.55 17.06 0.89 o -7 10 1 50.47 52.06 2.63 o -6 10 1 70.76 71.80 3.26 o -5 10 1 885.12 857.84 35.30 o -4 10 1 178.97 167.21 4.68 o -3 10 1 332.54 353.79 8.78 o -2 10 1 0.10 11.14 4.15 o -1 10 1 491.26 509.37 8.56 o 0 10 1 358.96 353.84 6.16 o 1 10 1 129.39 140.07 3.19 o 2 10 1 15.95 20.60 1.58 o 3 10 1 559.53 548.05 19.31 o 4 10 1 241.78 232.67 6.81 o 5 10 1 402.00 387.97 17.94 o 6 10 1 46.20 42.67 1.99 o 7 10 1 0.43 2.37 1.13 o 8 10 1 14.73 12.72 1.02 o -8 11 1 4.38 5.78 1.01 o -7 11 1 1.01 9.33 1.96 o -6 11 1 93.53 98.26 5.86 o -5 11 1 198.21 195.33 9.12 o -4 11 1 388.61 414.50 14.88 o -3 11 1 372.37 377.41 15.97 o -2 11 1 47.75 57.80 2.36 o -1 11 1 759.36 822.08 18.59 o 0 11 1 621.11 670.57 13.39 o 1 11 1 627.47 639.19 21.84 o 2 11 1 285.41 282.26 8.36 o 3 11 1 120.12 116.82 2.63 o 4 11 1 156.54 152.16 4.99 o 5 11 1 510.60 530.26 14.78 o 6 11 1 56.95 53.94 3.83 o 7 11 1 133.24 136.61 8.18 o 8 11 1 12.17 9.94 0.95 o -7 12 1 37.92 34.39 3.13 o -6 12 1 98.70 110.52 5.49 o -5 12 1 36.66 39.33 1.82 o -4 12 1 5.36 4.64 1.20 o -3 12 1 93.18 92.95 2.97 o -2 12 1 296.70 324.61 9.24 o -1 12 1 5.71 8.87 1.27 o 0 12 1 42.47 45.83 1.98 o 1 12 1 4.18 9.75 1.38 o 2 12 1 91.57 90.47 2.99 o 3 12 1 142.10 138.73 5.01 o 4 12 1 424.42 426.47 13.64 o 5 12 1 32.17 38.64 1.47 o 6 12 1 10.72 10.78 1.33 o 7 12 1 69.40 68.65 4.44 o -6 13 1 8.75 12.20 1.05 o -5 13 1 264.32 244.32 10.14 o -4 13 1 0.01 2.32 1.06 o -3 13 1 72.23 67.05 2.95 o -2 13 1 166.12 168.64 6.90 o -1 13 1 62.24 65.74 1.77 o 0 13 1 18.79 21.27 1.09 o 1 13 1 0.73 4.33 1.15 o 2 13 1 52.67 61.77 2.11 o 3 13 1 270.57 256.21 10.13 o 4 13 1 309.50 319.74 14.49 o 5 13 1 0.34 2.90 0.95 o 6 13 1 433.62 443.81 20.89 o -5 14 1 138.18 150.36 6.97 o -4 14 1 19.25 18.89 1.10 o -3 14 1 125.02 141.27 5.85 o -2 14 1 5.71 6.53 1.10 o -1 14 1 503.36 507.47 11.76 o 0 14 1 2.79 4.69 1.17 o 1 14 1 12.86 17.18 1.12 o 2 14 1 239.96 251.32 9.44 o 3 14 1 0.68 -0.53 1.04 o 4 14 1 12.10 12.05 1.30 o 5 14 1 189.16 186.63 7.87 o -4 15 1 91.39 80.91 3.30 o -3 15 1 28.17 36.60 1.16 o -2 15 1 13.53 12.85 1.15 o -1 15 1 30.65 34.70 1.31 o 0 15 1 5.57 7.70 1.16 o 1 15 1 25.40 31.76 1.49 o 2 15 1 0.83 2.07 1.17 o 3 15 1 3.04 4.61 1.05 o 4 15 1 7.70 12.95 1.19 o -2 16 1 157.43 161.18 4.08 o -1 16 1 159.55 170.05 2.55 o 0 16 1 318.28 339.44 7.19 o 1 16 1 156.76 152.46 4.17 o 2 16 1 194.24 195.78 7.82 o -11 0 2 0.28 6.11 3.33 o -10 0 2 151.00 154.59 6.06 o -9 0 2 52.51 66.77 2.32 o -8 0 2 1152.23 1121.07 63.80 o -7 0 2 1780.42 1713.09 77.63 o -6 0 2 437.74 353.52 10.01 o -5 0 2 915.16 1119.15 38.58 o -4 0 2 10.13 27.63 1.59 o -3 0 2 83.72 88.65 8.95 o 0 0 2 0.76 19.54 2.83 o 2 0 2 73.14 38.76 2.72 o 3 0 2 406.32 387.92 2.58 o 4 0 2 7729.88 7979.94 506.25 o 5 0 2 175.45 120.48 5.13 o 6 0 2 24.57 32.55 1.15 o 7 0 2 1904.03 1942.28 92.61 o 8 0 2 183.13 168.05 6.84 o 9 0 2 200.22 238.62 8.88 o 10 0 2 4.02 7.92 1.30 o -11 1 2 49.33 47.36 1.60 o -10 1 2 19.10 25.52 0.85 o -9 1 2 399.88 401.72 9.05 o -8 1 2 892.96 904.13 28.86 o -7 1 2 1087.55 1037.44 16.79 o -6 1 2 989.42 937.43 14.17 o -5 1 2 1967.62 1978.44 35.26 o -4 1 2 1703.14 1522.41 16.81 o -3 1 2 88.73 83.22 2.27 o -1 1 2 538.50 585.38 21.03 o 0 1 2 56.00 83.63 3.24 o 1 1 2 24.56 30.34 1.21 o 2 1 2 3170.70 2926.59 70.85 o 3 1 2 109.39 171.85 4.35 o 4 1 2 141.76 152.75 3.16 o 5 1 2 13.84 17.13 1.15 o 6 1 2 132.62 175.48 3.01 o 7 1 2 161.15 165.41 4.82 o 8 1 2 25.78 17.12 1.10 o 9 1 2 224.57 272.94 5.84 o 10 1 2 129.70 153.19 3.58 o -11 2 2 18.23 15.91 1.11 o -10 2 2 2.20 6.44 1.27 o -9 2 2 1117.57 1118.22 40.49 o -8 2 2 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