#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:26:34 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180783 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/14/2011484.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_2011484_Fobs loop_ _publ_author_name 'Kim, Jong Seung' 'Lee, Won Ku' 'Rim, Jeong Ah' 'Jensen, William P.' 'Lee, Jin-Ho' 'Kim, Moon-Jib' 'Kim, Jin-Gyu' 'Suh, Il-Hwan' _publ_section_title ; 25,27-(6-Tosyl-3,9-dioxa-6-azaundecane-1,11-diyldioxy)-26,28-(3,6,9-trioxaundecane-1,11-diyldioxy)calix[4]arene ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1369 _journal_page_last 1371 _journal_volume 56 _journal_year 2000 _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 113.340 _cell_angle_gamma 90.000 _cell_length_a 23.5474 _cell_length_b 10.9215 _cell_length_c 19.4876 _exptl_crystal_F_000 1904.00 _reflns_d_resolution_high 0.8415 _cod_data_source_file bj1002Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fll in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.02 _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 3 0 0 1790.98 2380.58 37.71 o 4 0 0 6672.73 7118.44 79.41 o 5 0 0 24222.81 22538.27 200.83 o 6 0 0 247.10 343.41 31.89 o 7 0 0 9050.18 8556.18 115.90 o 8 0 0 1043.02 998.96 47.53 o 9 0 0 398.45 441.84 37.10 o 10 0 0 85.41 134.91 28.21 o 11 0 0 645.70 640.22 45.07 o 12 0 0 3081.81 3318.83 101.18 o 13 0 0 547.75 580.12 53.96 o 14 0 0 1975.43 2152.15 89.84 o 15 0 0 210.02 275.96 41.39 o 16 0 0 17.73 64.70 30.36 o 17 0 0 294.97 278.10 48.14 o 18 0 0 15.29 20.85 52.13 o 19 0 0 6.05 22.08 55.80 o 20 0 0 9.18 7.97 55.50 o 21 0 0 0.35 -8.59 64.70 o 22 0 0 22.49 47.22 55.19 o 23 0 0 52.36 28.52 62.55 o 24 0 0 28.13 68.38 43.54 o 25 0 0 8.50 32.19 64.39 o 1 1 0 172.63 160.67 15.02 o 2 1 0 1100.85 1304.97 29.13 o 3 1 0 424.09 314.59 21.77 o 4 1 0 2643.44 2564.86 53.04 o 5 1 0 34044.12 31966.77 247.44 o 6 1 0 139.57 139.20 28.82 o 7 1 0 1698.69 1640.10 55.50 o 8 1 0 240.99 175.39 28.82 o 9 1 0 122.62 141.96 28.21 o 10 1 0 4.76 -7.05 34.65 o 11 1 0 18.85 47.22 34.03 o 12 1 0 249.12 187.04 40.17 o 13 1 0 83.01 4.60 42.01 o 14 1 0 594.31 712.27 54.58 o 15 1 0 558.06 427.12 50.59 o 16 1 0 42.25 82.79 40.17 o 17 1 0 1.04 25.76 49.06 o 18 1 0 26.79 -41.70 44.77 o 19 1 0 24.83 -22.38 53.04 o 20 1 0 0.53 29.74 45.69 o 21 1 0 1.51 -16.86 61.02 o 22 1 0 6.99 18.09 63.47 o 23 1 0 28.26 -64.08 64.08 o 24 1 0 2.53 -40.47 79.72 o 25 1 0 0.70 64.39 57.03 o 0 2 0 3126.22 2732.58 50.90 o 1 2 0 9402.28 9643.14 92.60 o 2 2 0 30783.06 31615.08 220.46 o 3 2 0 3263.62 2914.10 60.40 o 4 2 0 33118.64 30468.33 246.83 o 5 2 0 4.20 -23.92 34.03 o 6 2 0 9592.20 9984.40 126.33 o 7 2 0 552.20 428.04 37.41 o 8 2 0 3364.99 3350.11 85.55 o 9 2 0 7191.82 7672.20 131.23 o 10 2 0 46.40 11.34 29.74 o 11 2 0 1633.59 1576.32 69.30 o 12 2 0 151.09 153.92 35.26 o 13 2 0 1309.42 1372.73 72.67 o 14 2 0 1.56 -46.91 46.91 o 15 2 0 34.30 -17.17 45.38 o 16 2 0 780.97 681.61 66.23 o 17 2 0 42.93 -13.18 55.19 o 18 2 0 237.76 222.30 62.24 o 19 2 0 53.42 -15.02 51.21 o 20 2 0 87.66 66.23 52.74 o 21 2 0 13.10 57.64 55.50 o 22 2 0 7.30 -36.49 71.75 o 23 2 0 1.17 -9.51 61.94 o 24 2 0 20.64 -40.78 72.36 o 25 2 0 0.75 0.00 70.22 o 1 3 0 849.84 673.03 38.02 o 2 3 0 25916.27 26281.77 244.37 o 3 3 0 17302.36 18691.13 184.28 o 4 3 0 12428.41 11921.62 137.98 o 5 3 0 8260.91 8330.20 122.03 o 6 3 0 143.93 143.80 28.52 o 7 3 0 0.16 -12.88 34.34 o 8 3 0 1861.33 1844.61 69.60 o 9 3 0 1953.10 2056.18 75.43 o 10 3 0 109.88 0.00 42.93 o 11 3 0 1637.49 1527.26 74.20 o 12 3 0 1591.67 1535.24 75.43 o 13 3 0 319.75 275.96 43.23 o 14 3 0 0.04 53.96 30.66 o 15 3 0 93.10 6.13 53.66 o 16 3 0 2.62 19.32 53.66 o 17 3 0 11.95 45.69 38.94 o 18 3 0 176.65 93.83 58.87 o 19 3 0 72.63 0.00 63.78 o 20 3 0 14.45 25.14 52.43 o 21 3 0 0.07 73.28 51.21 o 22 3 0 3.29 -66.54 66.54 o 23 3 0 1.50 -70.52 70.52 o 24 3 0 1.17 42.31 71.44 o 0 4 0 133.97 105.17 28.82 o 1 4 0 9.57 -27.60 35.57 o 2 4 0 2161.85 2117.50 65.62 o 3 4 0 1942.88 1952.85 65.62 o 4 4 0 7739.79 8399.50 131.54 o 5 4 0 202.01 183.05 35.57 o 6 4 0 289.09 375.30 38.33 o 7 4 0 1911.63 2188.95 77.88 o 8 4 0 601.94 701.85 53.35 o 9 4 0 439.92 474.34 47.83 o 10 4 0 1977.17 1857.49 82.48 o 11 4 0 470.21 453.18 49.98 o 12 4 0 5.32 -6.44 31.58 o 13 4 0 6.09 -5.52 43.54 o 14 4 0 736.74 692.96 64.08 o 15 4 0 1675.71 1697.13 94.13 o 16 4 0 4.59 -13.49 61.63 o 17 4 0 85.30 108.54 53.66 o 18 4 0 100.06 155.76 51.82 o 19 4 0 9.76 18.40 55.19 o 20 4 0 14.28 -17.48 62.55 o 21 4 0 11.75 75.73 55.50 o 22 4 0 0.62 9.81 59.18 o 23 4 0 74.55 115.60 69.30 o 24 4 0 9.22 -65.00 75.12 o 1 5 0 2302.33 2674.02 81.25 o 2 5 0 139.22 187.65 36.49 o 3 5 0 699.68 630.71 44.77 o 4 5 0 95.72 118.05 33.11 o 5 5 0 280.22 354.76 41.70 o 6 5 0 179.15 121.42 37.10 o 7 5 0 359.94 305.39 43.54 o 8 5 0 264.61 264.61 44.15 o 9 5 0 0.16 29.13 28.21 o 10 5 0 941.02 1017.67 69.91 o 11 5 0 0.87 27.29 44.15 o 12 5 0 456.28 344.64 53.66 o 13 5 0 88.76 59.18 44.15 o 14 5 0 515.17 579.81 57.34 o 15 5 0 330.16 352.92 59.48 o 16 5 0 143.45 132.15 52.13 o 17 5 0 436.73 448.58 75.43 o 18 5 0 279.71 320.72 73.59 o 19 5 0 39.54 -17.48 69.60 o 20 5 0 165.71 151.78 64.70 o 21 5 0 45.81 -38.94 76.35 o 22 5 0 10.82 -81.87 85.85 o 23 5 0 60.55 186.42 68.38 o 0 6 0 717.53 784.33 54.27 o 1 6 0 968.66 1074.39 63.78 o 2 6 0 16.51 -17.48 41.70 o 3 6 0 471.73 524.62 51.21 o 4 6 0 1696.49 1694.68 77.57 o 5 6 0 73.34 59.18 36.18 o 6 6 0 1326.32 1331.34 72.36 o 7 6 0 250.42 210.34 43.85 o 8 6 0 808.70 786.78 61.02 o 9 6 0 2504.40 2569.77 104.56 o 10 6 0 13.94 29.13 49.37 o 11 6 0 32.71 18.40 53.04 o 12 6 0 12.64 -32.19 53.04 o 13 6 0 403.01 392.16 61.63 o 14 6 0 1894.80 1937.21 119.27 o 15 6 0 26.72 39.55 50.29 o 16 6 0 1512.71 1476.67 120.81 o 17 6 0 0.03 42.01 70.83 o 18 6 0 63.34 26.68 47.83 o 19 6 0 40.83 91.07 51.82 o 20 6 0 33.33 0.00 76.04 o 21 6 0 57.50 54.27 73.89 o 22 6 0 4.98 73.28 64.70 o 1 7 0 1794.90 1831.43 82.17 o 2 7 0 9.95 -51.82 52.74 o 3 7 0 405.52 399.52 51.82 o 4 7 0 558.05 504.08 55.80 o 5 7 0 388.21 477.40 54.27 o 6 7 0 75.80 47.53 39.25 o 7 7 0 682.69 683.15 62.86 o 8 7 0 0.01 11.96 42.93 o 9 7 0 617.72 604.34 60.40 o 10 7 0 22.42 130.01 39.25 o 11 7 0 134.31 47.83 75.43 o 12 7 0 161.56 160.97 63.16 o 13 7 0 160.69 106.70 64.70 o 14 7 0 268.46 317.96 69.30 o 15 7 0 37.25 18.40 61.32 o 16 7 0 145.65 155.46 57.34 o 17 7 0 65.88 18.09 60.10 o 18 7 0 16.18 19.01 78.49 o 19 7 0 111.93 179.37 79.72 o 20 7 0 62.07 41.70 79.72 o 21 7 0 66.52 156.38 73.28 o 0 8 0 1214.22 1243.95 77.88 o 1 8 0 296.48 404.74 52.74 o 2 8 0 1040.72 1074.08 78.80 o 3 8 0 5.38 -36.79 56.42 o 4 8 0 0.49 -43.54 60.71 o 5 8 0 2633.01 2594.30 111.92 o 6 8 0 10.87 -63.78 63.78 o 7 8 0 5.49 20.24 60.40 o 8 8 0 513.55 642.67 67.15 o 9 8 0 87.76 42.93 65.62 o 10 8 0 17.07 -71.44 71.44 o 11 8 0 272.03 288.22 75.12 o 12 8 0 485.46 557.13 84.93 o 13 8 0 215.75 255.72 69.60 o 14 8 0 0.45 -76.04 76.04 o 15 8 0 2.38 13.49 58.26 o 16 8 0 3.05 63.78 50.59 o 17 8 0 73.35 147.79 61.02 o 18 8 0 38.19 -51.51 72.06 o 19 8 0 13.57 21.46 76.04 o 20 8 0 1.22 -88.61 88.61 o 1 9 0 1.20 -55.19 55.19 o 2 9 0 28.54 34.95 61.63 o 3 9 0 449.97 403.82 60.40 o 4 9 0 690.50 646.04 88.61 o 5 9 0 2102.52 2299.94 130.01 o 6 9 0 502.93 681.61 76.65 o 7 9 0 1009.79 966.46 103.94 o 8 9 0 61.40 -39.25 79.41 o 9 9 0 447.47 380.51 73.28 o 10 9 0 281.59 149.32 69.91 o 11 9 0 123.18 57.95 61.94 o 12 9 0 297.23 452.57 73.59 o 13 9 0 0.46 27.60 69.60 o 14 9 0 8.70 -19.01 76.35 o 15 9 0 0.77 19.93 70.22 o 16 9 0 12.69 30.97 64.39 o 17 9 0 2.11 21.46 80.33 o 18 9 0 18.24 11.04 68.07 o 0 10 0 801.28 990.68 99.96 o 1 10 0 408.82 412.71 76.65 o 2 10 0 19.94 102.10 60.40 o 3 10 0 103.56 127.25 60.40 o 4 10 0 12.16 -70.83 70.83 o 5 10 0 297.93 292.21 78.80 o 6 10 0 0.41 16.86 69.60 o 7 10 0 68.80 -42.93 79.41 o 8 10 0 21.10 17.48 81.56 o 9 10 0 24.58 -18.09 72.06 o 10 10 0 0.06 -18.40 70.52 o 11 10 0 141.97 135.83 70.52 o 12 10 0 50.52 44.15 67.46 o 13 10 0 11.39 -61.02 70.22 o 14 10 0 10.72 102.41 51.51 o 15 10 0 15.75 65.31 75.43 o 16 10 0 4.16 -33.73 84.93 o 1 11 0 684.81 705.53 92.91 o 2 11 0 0.19 18.09 71.44 o 3 11 0 0.43 18.40 75.43 o 4 11 0 326.20 339.73 86.77 o 5 11 0 7.17 0.00 76.04 o 6 11 0 131.27 9.51 81.25 o 7 11 0 17.86 43.54 73.28 o 8 11 0 25.70 -39.55 81.25 o 9 11 0 0.41 30.36 67.46 o 10 11 0 179.11 232.11 88.92 o 11 11 0 144.46 55.50 73.28 o 12 11 0 22.78 65.31 61.02 o 13 11 0 0.03 126.02 52.43 o 0 12 0 236.88 145.95 92.60 o 1 12 0 14.83 -30.66 92.29 o 2 12 0 295.54 123.57 85.85 o 3 12 0 1.27 -51.82 84.63 o 4 12 0 49.20 109.77 75.12 o 5 12 0 168.13 206.05 78.49 o 6 12 0 1.66 -64.08 82.79 o 7 12 0 63.12 220.15 73.28 o 8 12 0 36.53 74.51 82.48 o 9 12 0 11.08 -102.72 102.72 o -26 1 1 2.16 -11.04 70.83 o -25 1 1 0.04 -20.85 75.43 o -24 1 1 114.76 199.61 55.80 o -23 1 1 93.37 125.41 51.21 o -22 1 1 281.63 268.60 71.44 o -21 1 1 406.81 559.88 75.73 o -20 1 1 28.28 63.47 48.45 o -19 1 1 0.82 -45.38 45.38 o -18 1 1 419.16 410.87 53.96 o -17 1 1 30.69 -49.37 49.37 o -16 1 1 17.64 -29.13 45.38 o -15 1 1 77.60 57.95 32.50 o -14 1 1 337.48 398.60 47.53 o -13 1 1 183.30 202.06 38.63 o -12 1 1 447.03 484.46 44.77 o -11 1 1 314.40 253.88 36.79 o -10 1 1 3503.28 3452.83 92.91 o -9 1 1 34.18 64.08 24.84 o -8 1 1 5.47 -5.52 32.81 o -7 1 1 7378.86 6961.15 103.64 o -6 1 1 6414.23 6203.50 91.68 o -5 1 1 6016.41 6173.45 83.40 o -4 1 1 5508.38 5328.71 71.44 o -3 1 1 32012.21 29462.62 187.04 o -2 1 1 30342.28 31621.21 172.32 o -1 1 1 3894.30 4157.13 42.31 o 0 1 1 2632.76 3100.76 42.62 o 1 1 1 14852.40 16108.49 123.87 o 2 1 1 593.37 689.89 26.06 o 3 1 1 1077.94 1263.27 38.94 o 4 1 1 51602.06 49964.64 296.81 o 5 1 1 8578.43 7897.56 103.94 o 6 1 1 76.53 115.29 26.68 o 7 1 1 69.40 99.96 23.92 o 8 1 1 111.99 127.55 30.66 o 9 1 1 2755.19 2356.05 74.81 o 10 1 1 1480.09 1422.71 64.08 o 11 1 1 40.29 42.31 31.58 o 12 1 1 233.90 269.52 40.78 o 13 1 1 1037.37 1144.30 67.15 o 14 1 1 1116.02 977.19 67.46 o 15 1 1 8.03 23.30 44.15 o 16 1 1 53.98 44.77 36.79 o 17 1 1 5.38 -6.75 58.87 o 18 1 1 464.84 317.35 65.62 o 19 1 1 333.31 316.43 69.30 o 20 1 1 301.84 288.53 65.31 o 21 1 1 219.95 333.29 68.99 o 22 1 1 80.21 173.85 56.72 o 23 1 1 14.11 -70.83 70.83 o 24 1 1 6.97 10.43 68.38 o 25 1 1 1.01 -44.15 68.07 o -25 2 1 12.19 87.08 50.59 o -24 2 1 60.70 10.12 69.91 o -23 2 1 0.42 84.63 45.69 o -22 2 1 23.69 59.79 57.34 o -21 2 1 7.04 -67.46 67.46 o -20 2 1 18.86 -61.63 61.63 o -19 2 1 96.89 71.44 53.96 o -18 2 1 187.07 205.43 44.15 o -17 2 1 76.96 103.64 38.02 o -16 2 1 250.21 246.21 51.21 o -15 2 1 23.53 11.04 43.54 o -14 2 1 62.14 12.26 38.94 o -13 2 1 80.59 62.24 34.34 o -12 2 1 996.58 866.81 62.24 o -11 2 1 6300.32 6410.46 132.46 o -10 2 1 6665.86 6880.20 129.09 o -9 2 1 601.98 597.29 43.23 o -8 2 1 6024.44 6525.75 114.37 o -7 2 1 3764.31 3762.51 82.48 o -6 2 1 398.54 311.83 34.95 o -5 2 1 21223.38 21446.09 187.96 o -4 2 1 3474.18 3642.32 69.30 o -3 2 1 3.39 59.48 23.61 o -2 2 1 25243.33 25167.82 196.24 o -1 2 1 9498.96 9365.04 91.99 o 0 2 1 361.24 467.26 21.89 o 1 2 1 427.04 528.61 31.89 o 2 2 1 21495.95 21074.78 190.10 o 3 2 1 3650.23 3450.68 66.84 o 4 2 1 949.88 876.01 42.93 o 5 2 1 22301.22 23785.89 210.03 o 6 2 1 9.61 -33.73 33.73 o 7 2 1 2791.98 3173.19 81.87 o 8 2 1 350.41 369.78 39.25 o 9 2 1 221.46 190.10 35.26 o 10 2 1 154.87 154.23 36.18 o 11 2 1 68.00 51.82 36.79 o 12 2 1 367.40 381.13 45.69 o 13 2 1 143.73 159.13 36.49 o 14 2 1 272.37 284.23 45.99 o 15 2 1 63.12 49.67 33.11 o 16 2 1 0.53 -63.47 63.47 o 17 2 1 307.54 470.97 57.03 o 18 2 1 756.32 596.68 89.23 o 19 2 1 92.78 122.65 56.42 o 20 2 1 0.11 -41.39 61.63 o 21 2 1 1.97 -26.37 59.18 o 22 2 1 0.31 84.32 54.58 o 23 2 1 12.24 149.02 52.74 o 24 2 1 7.57 94.74 54.58 o -25 3 1 27.39 -71.44 71.44 o -24 3 1 2.02 -20.54 65.00 o -23 3 1 0.00 19.32 54.88 o -22 3 1 87.89 48.14 65.62 o -21 3 1 0.82 84.32 50.59 o -20 3 1 306.23 444.90 61.94 o -19 3 1 9.19 80.03 45.07 o -18 3 1 233.36 204.21 56.42 o -17 3 1 120.36 176.92 41.09 o -16 3 1 0.05 52.74 29.74 o -15 3 1 1.73 7.05 32.50 o -14 3 1 299.45 309.07 46.30 o -13 3 1 819.78 810.08 58.26 o -12 3 1 0.82 58.87 25.14 o -11 3 1 185.99 212.18 38.02 o -10 3 1 51.88 164.65 33.73 o -9 3 1 260.66 195.32 35.87 o -8 3 1 4197.26 3807.58 94.44 o -7 3 1 2583.28 3053.00 81.25 o -6 3 1 9363.99 9880.77 134.61 o -5 3 1 1044.70 964.93 45.38 o -4 3 1 3432.35 3556.16 76.65 o -3 3 1 188.18 220.76 29.44 o -2 3 1 1534.90 1544.13 51.82 o -1 3 1 9071.00 8854.82 108.85 o 0 3 1 934.40 973.43 32.19 o 1 3 1 1895.53 2179.75 58.87 o 2 3 1 8952.16 9304.33 117.43 o 3 3 1 11395.62 11561.95 133.99 o 4 3 1 229.80 212.79 30.97 o 5 3 1 140.24 204.51 30.36 o 6 3 1 7434.03 6630.92 117.43 o 7 3 1 7391.43 7920.86 132.15 o 8 3 1 837.35 946.53 54.58 o 9 3 1 288.53 413.32 42.01 o 10 3 1 3544.41 3462.33 101.80 o 11 3 1 2164.46 1960.21 84.01 o 12 3 1 16.16 -20.24 39.86 o 13 3 1 1173.29 1179.56 72.06 o 14 3 1 11.46 66.54 32.19 o 15 3 1 102.36 210.03 43.54 o 16 3 1 45.84 32.19 37.10 o 17 3 1 634.76 562.34 80.33 o 18 3 1 414.98 422.52 76.96 o 19 3 1 2.76 -64.70 64.70 o 20 3 1 126.25 336.05 62.55 o 21 3 1 26.90 -27.29 61.32 o 22 3 1 0.11 0.00 61.63 o 23 3 1 1.22 10.12 57.03 o 24 3 1 30.91 -48.75 63.16 o -24 4 1 0.09 0.00 73.28 o -23 4 1 5.18 22.69 53.66 o -22 4 1 0.17 85.24 52.13 o -21 4 1 0.00 107.32 58.56 o -20 4 1 6.37 -69.60 69.60 o -19 4 1 9.01 41.70 50.90 o -18 4 1 64.64 95.36 49.37 o -17 4 1 402.01 438.46 64.39 o -16 4 1 30.76 -26.37 54.58 o -15 4 1 574.57 554.98 58.87 o -14 4 1 50.10 52.43 39.55 o -13 4 1 38.49 23.00 34.95 o -12 4 1 79.00 137.36 37.71 o -11 4 1 1501.15 1514.39 76.04 o -10 4 1 2216.86 2467.05 87.08 o -9 4 1 547.84 531.37 45.38 o -8 4 1 158.60 136.75 38.94 o -7 4 1 4594.21 4735.41 110.08 o -6 4 1 981.24 771.14 46.91 o -5 4 1 34.35 9.51 34.34 o -4 4 1 64.53 50.59 26.98 o -3 4 1 271.82 254.80 36.79 o -2 4 1 294.44 280.56 32.19 o -1 4 1 137.31 95.66 26.37 o 0 4 1 1223.00 1215.60 36.64 o 1 4 1 3733.36 3993.39 87.39 o 2 4 1 0.91 2.76 34.34 o 3 4 1 8.40 -9.20 26.37 o 4 4 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