#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:40:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181185 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/64/2226444.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_2226444_Fobs loop_ _publ_author_name 'Yang, Yan' _publ_section_title ; 3,6,14,17-Tetramethoxy-22,23-diphenyl-1,10,12,21-tetraazahexacyclo[19.2.1.0^2,7^.0^10,23^.0^12,22^.0^13,18^]tetracosa-2(7),3,5,13(18),14,16-hexaene-11,24-dithione ; _journal_coeditor_code FL2304 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1673 _journal_volume 66 _journal_year 2010 _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 115.961 _cell_angle_gamma 90.000 _cell_length_a 17.9993 _cell_length_b 12.5069 _cell_length_c 16.0934 _exptl_crystal_F_000 1368.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file fl2304Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080504cm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 362.19 _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 8738.25 10297.10 71.44 o 4 0 0 49791.38 53862.17 553.19 o 6 0 0 8376.82 9023.42 101.88 o 8 0 0 379.40 388.51 23.10 o 10 0 0 45.93 54.09 13.74 o 12 0 0 372.34 391.57 78.14 o 14 0 0 116.14 229.36 68.01 o 16 0 0 247.41 315.11 87.23 o 18 0 0 353.96 402.34 107.08 o 20 0 0 30.75 81.10 79.20 o 1 1 0 7671.60 7745.53 128.91 o 3 1 0 9686.98 10777.41 381.87 o 5 1 0 50.75 86.45 8.57 o 7 1 0 42.16 60.81 11.22 o 9 1 0 456.14 502.85 19.24 o 11 1 0 3.26 1.98 9.86 o 13 1 0 945.55 1023.32 77.51 o 15 1 0 7.61 18.29 28.28 o 17 1 0 36.64 57.17 40.11 o 19 1 0 21.06 15.40 42.94 o 0 2 0 11491.79 12610.25 227.99 o 2 2 0 18895.31 20223.05 281.99 o 4 2 0 33356.34 37457.80 864.66 o 6 2 0 1101.07 960.64 27.73 o 8 2 0 761.24 659.97 24.28 o 10 2 0 1565.36 1734.17 42.17 o 12 2 0 55.57 89.96 18.93 o 14 2 0 549.40 547.95 70.79 o 16 2 0 0.67 -5.49 29.83 o 18 2 0 1378.10 1343.88 126.30 o 20 2 0 1.08 47.68 48.72 o 1 3 0 2420.81 2530.80 52.15 o 3 3 0 638.08 651.26 17.01 o 5 3 0 8993.12 9915.25 234.18 o 7 3 0 96.31 102.31 12.54 o 9 3 0 1625.04 1548.35 62.93 o 11 3 0 1095.34 1159.87 49.26 o 13 3 0 602.47 554.87 67.27 o 15 3 0 34.56 36.49 30.40 o 17 3 0 7.25 -2.11 35.99 o 19 3 0 21.78 72.55 59.45 o 0 4 0 2493.49 2781.10 79.62 o 2 4 0 7827.77 8135.91 181.51 o 4 4 0 19637.98 22154.58 377.39 o 6 4 0 32.97 21.06 7.20 o 8 4 0 1482.39 1226.67 35.01 o 10 4 0 37.10 32.97 11.84 o 12 4 0 202.72 217.35 28.20 o 14 4 0 63.39 92.93 36.68 o 16 4 0 35.20 53.22 37.11 o 18 4 0 5.01 16.26 49.63 o 20 4 0 190.70 197.30 69.76 o 1 5 0 1193.15 1162.57 25.54 o 3 5 0 84.68 73.32 8.84 o 5 5 0 35.47 34.35 8.49 o 7 5 0 6765.89 7000.28 143.95 o 9 5 0 929.59 774.58 33.15 o 11 5 0 379.43 388.06 32.96 o 13 5 0 3263.77 3101.99 88.50 o 15 5 0 547.90 510.66 94.62 o 17 5 0 109.48 145.52 52.53 o 19 5 0 252.74 335.31 80.84 o 0 6 0 4661.02 5745.92 171.11 o 2 6 0 4058.07 4073.22 89.33 o 4 6 0 1243.76 1616.70 34.37 o 6 6 0 8.05 33.11 9.43 o 8 6 0 1114.85 990.85 35.59 o 10 6 0 483.01 485.56 34.54 o 12 6 0 2489.08 2365.35 83.32 o 14 6 0 1213.94 1218.79 98.18 o 16 6 0 182.77 253.39 67.73 o 18 6 0 26.55 1.09 44.65 o 1 7 0 1259.73 1159.70 30.54 o 3 7 0 1214.82 1203.13 54.56 o 5 7 0 116.35 89.39 12.84 o 7 7 0 498.19 485.18 28.75 o 9 7 0 5937.36 5613.82 185.25 o 11 7 0 288.85 249.43 35.44 o 13 7 0 62.80 81.41 25.29 o 15 7 0 107.22 153.87 55.34 o 17 7 0 38.91 65.82 52.76 o 0 8 0 2224.85 2105.99 62.15 o 2 8 0 290.31 287.30 19.89 o 4 8 0 134.68 155.11 15.60 o 6 8 0 1439.59 1384.78 60.99 o 8 8 0 76.71 63.15 18.44 o 10 8 0 620.81 648.14 60.83 o 12 8 0 111.93 123.63 30.14 o 14 8 0 292.73 250.75 42.62 o 16 8 0 8.38 25.23 44.92 o 1 9 0 1366.52 1264.87 36.91 o 3 9 0 281.27 229.97 40.94 o 5 9 0 1578.80 1385.45 48.37 o 7 9 0 209.56 217.77 27.88 o 9 9 0 2803.69 2553.82 137.76 o 11 9 0 441.03 400.06 48.11 o 13 9 0 740.83 728.11 64.95 o 15 9 0 13.55 -30.18 40.59 o 17 9 0 147.90 145.44 62.62 o 0 10 0 2289.96 2451.23 96.83 o 2 10 0 21.05 25.51 11.93 o 4 10 0 448.93 500.51 34.20 o 6 10 0 902.99 756.98 48.18 o 8 10 0 821.08 683.08 57.16 o 10 10 0 3.19 11.79 25.72 o 12 10 0 11.96 16.84 25.89 o 14 10 0 87.38 76.33 34.00 o 16 10 0 30.72 20.52 45.98 o 1 11 0 1364.06 1347.49 55.22 o 3 11 0 78.96 75.69 20.52 o 5 11 0 4636.82 4453.83 115.42 o 7 11 0 513.60 465.77 50.28 o 9 11 0 937.75 939.57 70.20 o 11 11 0 0.22 -19.24 24.64 o 13 11 0 134.02 115.07 37.37 o 0 12 0 67.51 82.25 29.76 o 2 12 0 17.71 26.25 18.76 o 4 12 0 1723.23 1058.79 348.60 o 6 12 0 212.07 220.31 40.08 o 8 12 0 589.02 657.25 75.06 o 10 12 0 12.18 15.68 28.20 o 12 12 0 184.08 186.11 44.88 o 1 13 0 64.08 74.16 22.92 o 3 13 0 36.89 46.01 22.70 o 5 13 0 268.86 278.58 42.43 o 7 13 0 163.77 149.05 52.60 o 9 13 0 67.40 97.63 42.16 o 11 13 0 157.75 154.77 49.01 o 0 14 0 424.66 504.72 90.44 o 2 14 0 5.32 4.31 23.15 o 4 14 0 65.27 58.56 26.90 o 6 14 0 12.55 1.56 33.23 o 8 14 0 47.71 22.61 36.85 o 1 15 0 36.63 35.17 28.21 o 3 15 0 3.70 0.85 27.22 o 5 15 0 16.64 2.63 36.44 o 7 15 0 64.68 85.02 42.73 o -21 1 1 8.32 6.57 50.39 o -19 1 1 28.87 35.24 43.33 o -17 1 1 129.83 151.88 49.51 o -15 1 1 5.83 -0.69 24.33 o -13 1 1 29.25 28.14 21.53 o -11 1 1 5.67 12.43 10.09 o -9 1 1 2437.95 2374.39 34.41 o -7 1 1 2761.66 2672.94 31.08 o -5 1 1 392.71 345.94 15.94 o -3 1 1 88.75 119.10 9.35 o -1 1 1 45291.75 47728.48 1685.86 o 1 1 1 3091.38 3182.01 88.44 o 3 1 1 2136.75 2230.83 71.10 o 5 1 1 7123.20 7176.91 212.73 o 7 1 1 1344.82 1489.92 48.04 o 9 1 1 3634.21 3561.22 53.97 o 11 1 1 1744.19 1847.22 57.07 o 13 1 1 637.97 630.32 71.61 o 15 1 1 329.58 339.96 61.52 o 17 1 1 260.46 267.45 63.10 o 19 1 1 140.77 238.43 65.04 o -20 2 1 30.95 64.42 60.51 o -18 2 1 33.33 32.75 43.51 o -16 2 1 7.76 -5.44 27.53 o -14 2 1 202.18 296.01 54.14 o -12 2 1 542.55 510.49 32.91 o -10 2 1 1021.44 1089.96 40.68 o -8 2 1 709.09 639.00 21.22 o -6 2 1 2027.26 1760.05 55.94 o -4 2 1 4689.78 5295.64 73.22 o -2 2 1 38.93 33.29 3.95 o 0 2 1 554.01 380.60 38.61 o 2 2 1 103934.99 111071.08 2399.40 o 4 2 1 4090.80 4327.44 134.37 o 6 2 1 69.61 107.06 12.54 o 8 2 1 1301.59 1185.95 47.37 o 10 2 1 91.22 67.53 13.74 o 12 2 1 86.25 76.94 23.27 o 14 2 1 54.26 40.16 28.11 o 16 2 1 24.22 60.93 40.09 o 18 2 1 48.38 33.77 37.32 o -19 3 1 148.60 217.93 60.41 o -17 3 1 62.06 87.89 44.14 o -15 3 1 403.53 500.12 70.32 o -13 3 1 37.23 46.51 28.38 o -11 3 1 474.34 499.60 33.40 o -9 3 1 384.51 408.78 20.76 o -7 3 1 2449.81 2499.97 71.03 o -5 3 1 11435.54 12920.41 122.52 o -3 3 1 8761.53 9817.20 121.72 o -1 3 1 1985.40 1965.22 57.32 o 1 3 1 41566.23 43063.39 1839.28 o 3 3 1 1340.26 1532.13 41.91 o 5 3 1 6939.73 7159.97 160.37 o 7 3 1 901.25 881.94 30.50 o 9 3 1 26.77 23.46 11.20 o 11 3 1 904.06 922.00 44.54 o 13 3 1 85.93 93.18 33.61 o 15 3 1 124.11 165.21 47.47 o 17 3 1 772.91 757.70 96.01 o 19 3 1 15.54 17.53 66.53 o -20 4 1 0.09 7.37 35.55 o -18 4 1 45.77 19.10 40.46 o -16 4 1 73.11 62.03 45.62 o -14 4 1 21.58 53.53 30.70 o -12 4 1 1398.44 1433.01 56.02 o -10 4 1 162.35 176.96 21.86 o -8 4 1 1849.36 1775.94 39.78 o -6 4 1 136.22 150.19 13.48 o -4 4 1 1422.18 1505.29 29.48 o -2 4 1 3728.97 3430.77 122.39 o 0 4 1 1724.95 1874.14 34.00 o 2 4 1 0.70 28.44 5.34 o 4 4 1 5824.78 5824.18 116.63 o 6 4 1 3473.23 3950.06 134.17 o 8 4 1 883.30 830.87 30.41 o 10 4 1 348.20 334.24 31.86 o 12 4 1 350.36 359.68 33.00 o 14 4 1 1046.18 1162.30 88.08 o 16 4 1 208.07 233.57 57.90 o 18 4 1 338.17 285.36 72.08 o -19 5 1 61.94 35.46 47.19 o -17 5 1 209.31 313.76 71.65 o -15 5 1 126.10 103.75 33.36 o -13 5 1 5.23 25.60 15.02 o -11 5 1 188.85 238.34 26.47 o -9 5 1 31.02 29.02 9.53 o -7 5 1 114.98 137.65 14.85 o -5 5 1 3431.43 3585.81 62.41 o -3 5 1 23318.65 25460.71 310.45 o -1 5 1 575.95 661.31 19.59 o 1 5 1 0.86 3.33 4.33 o 3 5 1 89.57 77.41 9.45 o 5 5 1 1184.62 1412.25 49.62 o 7 5 1 1391.33 1431.20 40.49 o 9 5 1 66.88 56.44 12.69 o 11 5 1 265.82 301.03 30.26 o 13 5 1 657.10 671.86 52.15 o 15 5 1 446.01 389.46 71.69 o 17 5 1 232.03 201.04 61.97 o 19 5 1 42.61 60.08 55.35 o -18 6 1 3.59 2.29 40.26 o -16 6 1 347.59 307.81 68.75 o -14 6 1 1.13 16.67 31.72 o -12 6 1 4883.33 4673.70 121.09 o -10 6 1 200.42 247.27 26.61 o -8 6 1 8343.84 9180.88 137.74 o -6 6 1 232.37 260.29 18.19 o -4 6 1 3577.48 3924.32 85.01 o -2 6 1 3433.31 3940.62 80.73 o 0 6 1 3006.39 3225.77 62.15 o 2 6 1 591.53 559.06 40.82 o 4 6 1 285.72 306.43 19.38 o 6 6 1 0.26 21.63 8.95 o 8 6 1 1012.83 962.02 35.94 o 10 6 1 14.22 1.56 14.58 o 12 6 1 82.63 86.60 24.84 o 14 6 1 143.45 166.42 48.61 o 16 6 1 177.02 115.93 52.04 o 18 6 1 24.22 6.46 44.27 o -19 7 1 154.75 219.84 67.84 o -17 7 1 24.51 60.54 46.76 o -15 7 1 11.17 54.34 40.65 o -13 7 1 63.60 70.85 25.81 o -11 7 1 440.19 458.57 44.80 o -9 7 1 179.68 191.40 24.91 o -7 7 1 180.27 180.47 19.45 o -5 7 1 516.82 494.79 23.25 o -3 7 1 2673.99 2317.65 110.43 o -1 7 1 165.35 169.59 14.94 o 1 7 1 137.18 142.29 13.52 o 3 7 1 315.27 311.49 20.43 o 5 7 1 328.60 392.16 24.17 o 7 7 1 1150.55 1094.15 45.53 o 9 7 1 0.04 3.74 14.06 o 11 7 1 921.72 921.42 65.70 o 13 7 1 720.42 706.15 58.91 o 15 7 1 26.36 6.83 37.50 o 17 7 1 5.03 24.63 49.41 o -18 8 1 46.77 42.52 48.41 o -16 8 1 527.67 508.79 91.61 o -14 8 1 103.75 71.40 28.45 o -12 8 1 144.07 159.15 32.78 o -10 8 1 872.88 819.03 52.81 o -8 8 1 2853.74 2805.30 92.47 o -6 8 1 2.62 9.21 8.56 o -4 8 1 1.57 9.66 7.34 o -2 8 1 2461.82 2511.60 48.37 o 0 8 1 1778.70 1553.11 39.53 o 2 8 1 1099.05 1115.18 37.24 o 4 8 1 25.57 38.89 12.12 o 6 8 1 1745.31 1734.65 79.00 o 8 8 1 2296.55 2017.79 65.78 o 10 8 1 1308.30 1168.66 62.95 o 12 8 1 33.77 34.19 23.14 o 14 8 1 50.98 69.50 29.55 o 16 8 1 0.02 3.11 46.58 o -17 9 1 6.53 38.94 50.38 o -15 9 1 90.95 162.46 59.27 o -13 9 1 6.65 -24.45 22.59 o -11 9 1 16.73 -15.44 18.19 o -9 9 1 19.42 -0.23 16.30 o -7 9 1 228.19 254.24 26.66 o -5 9 1 168.41 164.67 20.45 o -3 9 1 2729.97 2506.76 130.64 o -1 9 1 1455.12 1414.17 38.88 o 1 9 1 9.58 26.79 11.96 o 3 9 1 0.65 6.03 9.40 o 5 9 1 713.02 713.83 43.63 o 7 9 1 41.26 50.00 17.88 o 9 9 1 153.17 136.42 30.38 o 11 9 1 238.31 257.94 57.41 o 13 9 1 2.40 14.36 25.19 o 15 9 1 32.99 -1.50 49.21 o -16 10 1 196.15 196.22 68.25 o -14 10 1 8.14 33.62 28.76 o -12 10 1 102.63 151.53 36.05 o -10 10 1 497.70 325.65 101.88 o -8 10 1 388.09 380.88 45.45 o -6 10 1 39.44 43.49 16.26 o -4 10 1 3008.79 2792.58 78.36 o -2 10 1 73.69 88.80 20.03 o 0 10 1 186.27 189.60 21.65 o 2 10 1 568.46 519.71 34.09 o 4 10 1 1234.67 1168.69 46.91 o 6 10 1 63.30 60.54 20.09 o 8 10 1 511.51 500.30 51.71 o 10 10 1 565.31 535.91 56.00 o 12 10 1 103.19 110.25 34.54 o 14 10 1 4.15 -10.10 27.19 o -15 11 1 155.03 216.87 48.68 o -13 11 1 65.54 85.18 35.93 o -11 11 1 0.69 1.43 23.19 o -9 11 1 403.59 332.74 46.71 o -7 11 1 228.48 174.24 30.29 o -5 11 1 1092.88 1118.03 51.69 o -3 11 1 93.58 77.36 20.27 o -1 11 1 833.95 856.38 50.11 o 1 11 1 452.40 572.77 42.94 o 3 11 1 15.28 18.81 14.82 o 5 11 1 9.39 6.56 16.55 o 7 11 1 1087.93 1053.23 69.91 o 9 11 1 75.86 65.30 30.38 o 11 11 1 13.91 8.51 29.40 o 13 11 1 133.54 113.60 39.66 o -14 12 1 149.64 190.98 50.45 o -12 12 1 464.18 489.38 105.96 o -10 12 1 8.29 2.96 29.26 o -8 12 1 29.06 14.50 29.06 o -6 12 1 305.37 255.19 36.63 o -4 12 1 313.34 244.40 82.67 o -2 12 1 40.92 68.60 22.02 o 0 12 1 658.35 734.55 50.35 o 2 12 1 690.45 798.68 51.69 o 4 12 1 1545.53 1135.69 246.77 o 6 12 1 1375.14 1284.59 74.13 o 8 12 1 37.44 47.47 28.87 o 10 12 1 5.48 -5.96 25.19 o 12 12 1 71.07 123.47 41.55 o -11 13 1 57.99 2.16 38.80 o -9 13 1 73.01 56.80 36.44 o -7 13 1 274.12 288.99 54.75 o -5 13 1 342.33 416.65 42.61 o -3 13 1 2.69 17.40 20.32 o -1 13 1 75.11 92.48 24.94 o 1 13 1 312.69 403.99 42.34 o 3 13 1 21.77 13.49 19.62 o 5 13 1 107.78 141.67 38.74 o 7 13 1 147.12 197.19 46.87 o 9 13 1 7.85 4.10 34.29 o 11 13 1 0.95 20.11 33.77 o -10 14 1 23.15 33.54 39.00 o -8 14 1 88.17 85.66 45.70 o -6 14 1 0.92 19.10 35.35 o -4 14 1 71.98 99.28 29.99 o -2 14 1 25.24 42.79 26.19 o 0 14 1 10.38 18.09 23.20 o 2 14 1 41.86 42.60 26.17 o 4 14 1 26.20 31.80 26.95 o 6 14 1 1050.47 883.46 94.19 o 8 14 1 73.57 58.29 39.91 o -7 15 1 95.10 114.31 47.44 o -5 15 1 12.59 10.48 31.11 o -3 15 1 277.79 316.91 45.39 o -1 15 1 47.66 50.14 30.19 o 1 15 1 5.08 19.69 27.29 o 3 15 1 42.81 48.78 32.43 o 5 15 1 10.24 12.46 35.85 o -20 0 2 624.61 788.62 144.88 o -18 0 2 232.93 199.37 73.50 o -16 0 2 102.35 83.64 52.80 o -14 0 2 3050.28 2926.39 183.53 o -12 0 2 0.76 6.97 25.34 o -10 0 2 5699.10 6521.14 108.25 o -8 0 2 9842.91 11038.10 145.39 o -6 0 2 4795.17 5533.40 66.67 o -4 0 2 8382.74 10056.55 141.40 o -2 0 2 35291.86 37103.35 1111.44 o 0 0 2 2876.66 2217.39 63.15 o 2 0 2 4835.26 0.31 4.06 o 4 0 2 13180.26 15164.41 221.13 o 6 0 2 4092.27 3940.84 94.58 o 8 0 2 2225.62 2135.92 69.13 o 10 0 2 1668.19 1714.59 60.35 o 12 0 2 386.48 390.30 81.10 o 14 0 2 1394.84 1148.30 126.72 o 16 0 2 561.07 608.89 119.54 o 18 0 2 7.89 10.14 57.66 o -21 1 2 18.48 25.68 49.88 o -19 1 2 0.46 -5.39 37.44 o -17 1 2 141.50 160.87 50.26 o -15 1 2 44.34 69.49 31.31 o -13 1 2 208.38 278.84 48.30 o -11 1 2 5.05 5.29 9.00 o -9 1 2 459.93 495.40 24.14 o -7 1 2 3953.70 4204.87 71.30 o -5 1 2 187.51 173.67 12.34 o -3 1 2 33526.54 36889.63 575.39 o -1 1 2 32972.37 35931.28 467.15 o 1 1 2 20377.54 20891.79 1138.99 o 3 1 2 131180.59 133841.59 3278.63 o 5 1 2 51.49 96.77 11.58 o 7 1 2 415.63 597.43 25.62 o 9 1 2 72.39 73.68 13.63 o 11 1 2 170.57 155.93 22.54 o 13 1 2 14.95 35.12 26.88 o 15 1 2 37.46 30.54 33.67 o 17 1 2 59.74 65.28 43.22 o 19 1 2 62.34 51.47 53.96 o -20 2 2 0.24 30.47 42.78 o -18 2 2 276.16 312.06 66.15 o -16 2 2 210.82 199.42 49.75 o -14 2 2 1134.64 1007.01 77.86 o -12 2 2 260.28 250.69 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