#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:45:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181286 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/64/2236422.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_2236422_Fobs loop_ _publ_author_name 'Hieu, Truong Hong' 'Anh, Le Tuan' 'Soldatenkov, Anatoly T.' 'Kurilkin, Vladimir V.' 'Khrustalev, Victor N.' _publ_section_title ; meso-(1S*,21R*)-25-Methyl-8,11,14-trioxa-22,24,25-triazatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-hexaene-23-thione chloroform monosolvate ; _journal_coeditor_code LD2071 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2848 _journal_page_last o2849 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.222 _cell_angle_gamma 90.000 _cell_length_a 17.8370 _cell_length_b 13.9173 _cell_length_c 19.0561 _exptl_crystal_F_000 2096.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file ld2071Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 260K in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 417.31 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 34083.75 34292.22 566.86 o 4 0 0 443.57 400.66 21.23 o 6 0 0 13914.78 13298.43 242.20 o 8 0 0 1278.49 2805.46 75.55 o 10 0 0 11166.79 13126.79 256.09 o 12 0 0 267.46 219.64 29.39 o 14 0 0 12.29 0.00 20.57 o 16 0 0 3490.14 3274.26 247.48 o 18 0 0 2040.12 2122.40 160.76 o 20 0 0 979.12 1025.47 77.08 o 22 0 0 10.11 0.00 39.04 o 1 1 0 42.54 19.63 2.70 o 2 1 0 446.15 449.27 12.22 o 3 1 0 220.68 263.70 12.37 o 4 1 0 409.97 355.12 21.16 o 5 1 0 114.95 69.52 9.22 o 6 1 0 286.23 328.51 18.30 o 7 1 0 6511.99 5727.86 86.15 o 8 1 0 7653.07 7390.17 108.36 o 9 1 0 7536.15 6642.87 102.15 o 10 1 0 1868.75 1951.19 46.66 o 11 1 0 919.96 1013.24 52.78 o 12 1 0 1161.34 1191.27 39.55 o 13 1 0 717.89 588.88 38.41 o 14 1 0 6.37 12.04 16.80 o 15 1 0 262.14 360.99 32.86 o 16 1 0 1628.15 1587.87 55.09 o 17 1 0 777.82 952.84 52.21 o 18 1 0 131.86 110.59 25.13 o 19 1 0 142.67 136.46 26.86 o 20 1 0 170.14 134.41 29.84 o 21 1 0 29.50 35.37 24.72 o 22 1 0 235.27 172.04 76.82 o 23 1 0 39.93 77.66 54.85 o 0 2 0 2735.47 2847.97 60.10 o 1 2 0 4763.19 4082.18 55.33 o 2 2 0 5443.66 5432.96 65.51 o 3 2 0 2033.07 2278.61 36.03 o 4 2 0 2.71 126.47 15.48 o 5 2 0 2729.32 3056.28 54.12 o 6 2 0 22.27 10.84 8.45 o 7 2 0 62552.71 64847.05 769.29 o 8 2 0 3794.46 4102.28 69.45 o 9 2 0 6895.99 7989.07 118.44 o 10 2 0 3.34 15.17 11.24 o 11 2 0 4.68 3.00 11.94 o 12 2 0 1008.18 968.97 37.74 o 13 2 0 627.82 609.98 35.65 o 14 2 0 154.52 150.15 21.78 o 15 2 0 129.68 92.22 21.27 o 16 2 0 671.39 681.24 40.03 o 17 2 0 1354.33 1435.87 56.98 o 18 2 0 25.01 17.30 20.81 o 19 2 0 525.78 538.60 39.65 o 20 2 0 95.66 58.97 24.46 o 21 2 0 239.44 283.13 45.75 o 22 2 0 4.66 28.81 34.16 o 23 2 0 1737.55 1657.45 93.94 o 1 3 0 37.72 31.94 7.87 o 2 3 0 147.04 181.17 11.74 o 3 3 0 300.71 172.54 13.82 o 4 3 0 34.45 46.96 7.74 o 5 3 0 5459.57 4516.46 96.06 o 6 3 0 4659.44 4541.20 70.70 o 7 3 0 456.35 436.00 23.07 o 8 3 0 8590.65 7724.66 126.86 o 9 3 0 26.76 88.83 13.86 o 10 3 0 3472.59 3374.14 65.35 o 11 3 0 614.74 616.03 32.67 o 12 3 0 0.03 8.56 13.92 o 13 3 0 454.31 479.11 30.75 o 14 3 0 48.86 24.07 17.18 o 15 3 0 752.76 708.35 40.45 o 16 3 0 579.56 607.44 38.39 o 17 3 0 130.65 139.44 27.97 o 18 3 0 354.65 387.03 31.36 o 19 3 0 138.76 229.91 36.53 o 20 3 0 0.05 5.91 28.83 o 21 3 0 56.64 124.85 35.98 o 22 3 0 43.80 51.08 34.39 o 0 4 0 86392.09 93122.19 1539.92 o 1 4 0 15645.46 16848.17 210.56 o 2 4 0 16414.02 17653.98 220.00 o 3 4 0 31192.95 32336.50 389.26 o 4 4 0 18473.92 18578.88 232.12 o 5 4 0 972.42 1528.11 35.37 o 6 4 0 1019.81 1135.82 49.11 o 7 4 0 532.10 501.04 21.35 o 8 4 0 1479.77 1520.12 37.00 o 9 4 0 2788.29 2966.85 62.04 o 10 4 0 2776.99 3010.38 60.65 o 11 4 0 4.66 21.18 17.43 o 12 4 0 1411.67 1720.41 70.88 o 13 4 0 11848.96 12040.42 178.25 o 14 4 0 113.82 85.72 19.83 o 15 4 0 236.65 263.35 28.34 o 16 4 0 6213.72 6467.54 121.31 o 17 4 0 2648.49 2458.95 77.85 o 18 4 0 138.32 104.81 34.02 o 19 4 0 260.29 325.09 45.49 o 20 4 0 367.41 440.95 70.10 o 21 4 0 323.94 254.88 55.12 o 22 4 0 301.11 262.16 45.37 o 1 5 0 689.70 585.89 22.52 o 2 5 0 364.12 422.16 19.36 o 3 5 0 1510.87 1234.52 29.84 o 4 5 0 2412.37 2171.53 51.95 o 5 5 0 1114.16 1032.01 26.85 o 6 5 0 1398.48 1102.07 39.52 o 7 5 0 21.95 31.23 9.58 o 8 5 0 64.57 73.93 12.11 o 9 5 0 74.38 50.78 12.85 o 10 5 0 76.83 66.79 14.71 o 11 5 0 0.06 0.00 13.26 o 12 5 0 186.04 214.81 29.36 o 13 5 0 2144.36 2139.10 66.32 o 14 5 0 184.80 145.36 21.46 o 15 5 0 59.33 77.15 23.61 o 16 5 0 2239.85 2131.50 85.61 o 17 5 0 343.66 328.31 43.27 o 18 5 0 0.61 0.00 25.92 o 19 5 0 601.57 493.41 66.62 o 20 5 0 304.39 329.47 48.21 o 21 5 0 80.43 92.02 36.30 o 22 5 0 11.63 9.39 34.38 o 0 6 0 1587.85 2214.55 64.32 o 1 6 0 2.13 0.00 9.45 o 2 6 0 9650.57 11157.81 152.46 o 3 6 0 347.92 218.96 16.35 o 4 6 0 4177.64 4662.37 75.17 o 5 6 0 9172.50 9737.84 135.99 o 6 6 0 1911.16 2493.94 50.85 o 7 6 0 2664.04 2676.58 51.59 o 8 6 0 95.94 48.50 15.20 o 9 6 0 259.03 341.26 23.49 o 10 6 0 573.45 698.50 28.17 o 11 6 0 202.96 202.99 19.48 o 12 6 0 11496.59 12030.24 176.10 o 13 6 0 100.62 88.55 22.29 o 14 6 0 64.18 101.04 23.98 o 15 6 0 1554.08 1522.04 79.62 o 16 6 0 1892.08 2047.32 163.75 o 17 6 0 1157.19 1011.92 79.40 o 18 6 0 33.71 0.00 29.38 o 19 6 0 822.56 767.10 65.12 o 20 6 0 445.97 596.37 58.69 o 21 6 0 235.60 255.59 47.04 o 1 7 0 674.12 677.86 28.39 o 2 7 0 446.29 314.93 20.68 o 3 7 0 826.19 840.94 38.51 o 4 7 0 890.80 717.31 35.39 o 5 7 0 582.35 593.22 26.26 o 6 7 0 807.67 768.33 42.97 o 7 7 0 3.56 14.60 12.44 o 8 7 0 1028.64 878.34 49.09 o 9 7 0 286.42 303.07 26.97 o 10 7 0 525.35 606.09 44.09 o 11 7 0 637.45 608.13 36.70 o 12 7 0 46.14 60.09 20.18 o 13 7 0 218.11 193.92 34.44 o 14 7 0 0.99 5.87 25.27 o 15 7 0 969.20 1063.11 90.44 o 16 7 0 11.91 59.95 31.51 o 17 7 0 283.68 198.41 40.68 o 18 7 0 18.97 11.54 32.18 o 19 7 0 61.53 65.14 34.59 o 20 7 0 1.54 32.39 32.25 o 21 7 0 27.02 40.67 37.54 o 0 8 0 136.73 121.43 23.33 o 1 8 0 2488.13 2149.89 50.11 o 2 8 0 931.00 1194.03 37.21 o 3 8 0 13757.58 14980.64 204.48 o 4 8 0 763.56 775.29 30.40 o 5 8 0 274.45 365.97 38.53 o 6 8 0 1159.56 1016.10 34.54 o 7 8 0 156.90 194.84 16.63 o 8 8 0 6524.14 6701.52 155.14 o 9 8 0 2596.80 2470.96 76.75 o 10 8 0 1893.08 2013.59 59.55 o 11 8 0 373.98 351.64 41.17 o 12 8 0 106.45 95.76 30.69 o 13 8 0 13178.81 12820.14 254.13 o 14 8 0 1442.39 1641.95 84.75 o 15 8 0 688.85 809.81 64.39 o 16 8 0 1718.69 1610.82 93.94 o 17 8 0 1258.94 1253.35 96.86 o 18 8 0 200.03 218.02 43.44 o 19 8 0 707.10 627.54 61.93 o 20 8 0 39.24 55.10 36.86 o 1 9 0 165.78 124.42 18.34 o 2 9 0 775.28 727.02 34.04 o 3 9 0 10.89 4.48 13.45 o 4 9 0 1114.61 949.58 35.68 o 5 9 0 534.87 571.58 34.68 o 6 9 0 805.80 800.21 31.17 o 7 9 0 2055.82 2020.03 46.97 o 8 9 0 1992.37 1939.58 82.73 o 9 9 0 257.11 248.25 28.53 o 10 9 0 649.05 562.58 49.75 o 11 9 0 111.48 98.39 30.17 o 12 9 0 254.88 208.64 37.61 o 13 9 0 33.66 14.94 27.89 o 14 9 0 118.10 31.26 30.53 o 15 9 0 518.19 508.42 54.02 o 16 9 0 460.45 607.35 59.30 o 17 9 0 279.64 162.88 56.80 o 18 9 0 29.15 0.00 28.23 o 19 9 0 23.85 6.04 34.99 o 20 9 0 786.92 792.23 81.07 o 0 10 0 1087.72 1683.09 70.83 o 1 10 0 2766.55 2886.98 65.09 o 2 10 0 22.33 47.58 17.13 o 3 10 0 606.78 504.08 30.82 o 4 10 0 3.45 9.32 14.84 o 5 10 0 3351.14 3267.24 76.13 o 6 10 0 1166.34 950.33 36.71 o 7 10 0 2146.80 1927.51 74.48 o 8 10 0 2041.69 2219.89 65.39 o 9 10 0 399.95 430.61 45.62 o 10 10 0 8888.69 8686.76 193.38 o 11 10 0 780.38 773.09 60.36 o 12 10 0 6.70 2.97 46.82 o 13 10 0 76.19 102.42 35.38 o 14 10 0 204.15 99.21 43.35 o 15 10 0 2102.53 1915.21 99.84 o 16 10 0 119.42 71.49 37.14 o 17 10 0 1240.57 1220.07 160.27 o 18 10 0 688.16 613.53 63.96 o 19 10 0 483.39 446.69 57.28 o 1 11 0 1.74 5.62 17.64 o 2 11 0 1673.06 1662.22 51.38 o 3 11 0 176.88 252.10 26.10 o 4 11 0 323.90 297.86 43.30 o 5 11 0 86.93 51.68 25.42 o 6 11 0 17.14 20.07 19.99 o 7 11 0 608.81 637.94 40.86 o 8 11 0 21.20 35.90 27.85 o 9 11 0 1131.31 1170.06 71.78 o 10 11 0 13.80 14.69 29.01 o 11 11 0 2.21 0.00 26.02 o 12 11 0 348.63 399.68 50.23 o 13 11 0 424.32 440.07 53.32 o 14 11 0 1749.05 1886.35 131.11 o 15 11 0 709.85 837.69 70.40 o 16 11 0 265.26 203.00 44.83 o 17 11 0 376.34 355.63 53.90 o 18 11 0 26.30 35.60 38.61 o 0 12 0 5082.20 5508.71 148.04 o 1 12 0 664.37 673.05 50.98 o 2 12 0 4111.39 4122.47 87.09 o 3 12 0 2.72 16.48 21.55 o 4 12 0 5258.05 5139.10 98.65 o 5 12 0 6324.98 5961.93 138.26 o 6 12 0 569.81 539.31 40.56 o 7 12 0 3274.54 3198.36 142.88 o 8 12 0 250.92 192.34 38.28 o 9 12 0 95.67 78.89 31.96 o 10 12 0 1273.37 1148.21 89.96 o 11 12 0 155.26 184.69 44.42 o 12 12 0 392.35 491.22 55.43 o 13 12 0 2398.01 2253.98 131.37 o 14 12 0 14.72 73.96 36.81 o 15 12 0 490.94 493.05 58.69 o 16 12 0 16.82 7.01 35.37 o 17 12 0 846.67 841.15 75.32 o 1 13 0 15.46 0.00 18.02 o 2 13 0 515.45 606.57 46.70 o 3 13 0 303.70 347.30 30.74 o 4 13 0 3.73 46.83 23.37 o 5 13 0 0.69 21.80 34.91 o 6 13 0 0.27 0.00 25.60 o 7 13 0 418.98 414.35 50.08 o 8 13 0 114.76 141.33 38.59 o 9 13 0 854.73 864.33 85.62 o 10 13 0 130.65 21.00 36.39 o 11 13 0 33.48 22.16 33.74 o 12 13 0 352.86 392.02 58.05 o 13 13 0 1365.37 1486.17 115.59 o 14 13 0 16.74 8.59 41.47 o 15 13 0 167.02 226.77 48.15 o 16 13 0 208.61 309.20 53.23 o 0 14 0 310.46 275.07 64.50 o 1 14 0 1979.62 1840.33 60.96 o 2 14 0 2886.74 3338.04 87.13 o 3 14 0 1207.65 1193.93 111.98 o 4 14 0 6792.26 6688.40 166.06 o 5 14 0 13.69 34.12 31.36 o 6 14 0 5092.90 4990.07 142.29 o 7 14 0 29.91 47.39 35.85 o 8 14 0 66.06 74.78 35.77 o 9 14 0 121.96 87.79 50.03 o 10 14 0 11.62 0.00 28.99 o 11 14 0 641.82 679.95 65.65 o 12 14 0 175.07 137.49 43.91 o 13 14 0 2130.84 1989.54 110.00 o 14 14 0 464.23 347.34 56.74 o 15 14 0 111.10 120.62 42.83 o 1 15 0 265.29 219.49 41.97 o 2 15 0 289.34 437.01 42.48 o 3 15 0 1452.82 1420.64 82.82 o 4 15 0 38.88 2.09 28.52 o 5 15 0 194.07 221.37 42.41 o 6 15 0 167.06 155.17 38.34 o 7 15 0 12.01 3.13 31.66 o 8 15 0 16.55 14.94 32.55 o 9 15 0 1447.35 1233.93 84.44 o 10 15 0 203.13 199.23 55.37 o 11 15 0 237.48 297.02 55.24 o 12 15 0 1302.22 1429.87 107.74 o 13 15 0 631.21 603.41 66.42 o 0 16 0 1382.32 1524.61 119.55 o 1 16 0 574.03 554.69 47.01 o 2 16 0 209.48 178.97 39.99 o 3 16 0 251.82 263.75 44.26 o 4 16 0 32.59 53.57 51.37 o 5 16 0 1713.11 1801.43 97.07 o 6 16 0 3544.81 3608.14 136.46 o 7 16 0 668.38 719.65 67.19 o 8 16 0 223.04 247.43 54.86 o 9 16 0 88.00 88.83 66.31 o 10 16 0 3874.89 3349.56 126.77 o 11 16 0 266.24 268.81 52.29 o 1 17 0 207.50 192.65 50.64 o 2 17 0 16.32 60.66 35.07 o 3 17 0 82.15 123.81 38.36 o 4 17 0 35.78 42.59 46.02 o 5 17 0 67.93 130.46 45.15 o 6 17 0 410.58 420.77 62.08 o 7 17 0 701.65 764.46 91.78 o 8 17 0 6.70 16.21 37.64 o 0 18 0 2531.43 2419.15 252.11 o 1 18 0 109.30 58.39 58.99 o 2 18 0 484.72 389.07 63.79 o 3 18 0 646.24 611.53 110.50 o 4 18 0 94.38 15.78 35.23 o -23 0 1 297.66 226.16 94.54 o -21 0 1 90.01 39.30 36.16 o -19 0 1 70.31 90.35 34.40 o -17 0 1 28.69 20.86 33.75 o -15 0 1 1981.08 1837.48 99.09 o -13 0 1 1619.83 1344.00 74.68 o -11 0 1 9.14 49.53 19.21 o -9 0 1 3653.40 3930.21 98.00 o -7 0 1 35.06 72.64 15.67 o -5 0 1 10627.57 9987.43 183.67 o -3 0 1 186.07 237.84 44.70 o 3 0 1 1830.56 1379.86 35.96 o 5 0 1 14519.05 12693.04 229.73 o 7 0 1 20570.58 17452.91 314.97 o 9 0 1 2324.13 1850.95 61.64 o 11 0 1 33.04 17.45 17.68 o 13 0 1 304.85 353.03 37.98 o 15 0 1 7260.73 7154.54 177.09 o 17 0 1 2836.26 2985.78 107.87 o 19 0 1 49.39 131.54 37.34 o 21 0 1 284.15 259.59 48.75 o 23 0 1 689.43 684.35 89.11 o -23 1 1 396.23 570.59 58.39 o -22 1 1 698.06 782.30 63.74 o -21 1 1 0.02 24.12 23.56 o -20 1 1 558.79 529.17 40.61 o -19 1 1 139.84 120.02 26.15 o -18 1 1 5.21 0.00 19.40 o -17 1 1 221.49 276.49 30.45 o -16 1 1 2260.68 1994.94 58.96 o -15 1 1 923.54 971.53 45.47 o -14 1 1 81.38 70.51 21.43 o -13 1 1 1151.73 1048.32 42.00 o -12 1 1 1939.90 1809.83 48.07 o -11 1 1 1507.27 1828.99 49.75 o -10 1 1 11378.29 12862.83 177.81 o -9 1 1 641.41 1310.87 35.63 o -8 1 1 10244.05 11249.09 153.10 o -7 1 1 24074.26 28571.58 350.68 o -6 1 1 22261.59 27104.54 330.38 o -5 1 1 3154.25 3696.48 56.93 o -4 1 1 112097.57 117107.75 1372.27 o -3 1 1 6832.54 6965.43 90.14 o -2 1 1 1689.97 1410.46 18.31 o -1 1 1 1785.74 1442.81 20.82 o 0 1 1 7562.99 8668.84 239.62 o 1 1 1 28052.10 30310.21 354.92 o 2 1 1 364.62 428.78 11.28 o 3 1 1 35397.38 37406.84 484.80 o 4 1 1 20682.94 22698.02 274.93 o 5 1 1 1125.14 1172.66 29.82 o 6 1 1 39.79 272.60 15.78 o 7 1 1 12.54 92.34 13.26 o 8 1 1 12887.00 13110.90 176.00 o 9 1 1 2004.86 2143.75 47.43 o 10 1 1 7974.87 8271.94 124.75 o 11 1 1 167.33 126.92 17.31 o 12 1 1 27.52 37.38 14.79 o 13 1 1 2929.45 3072.79 68.47 o 14 1 1 236.34 269.47 25.93 o 15 1 1 6.52 0.00 17.68 o 16 1 1 43.61 41.48 20.66 o 17 1 1 471.94 455.58 35.55 o 18 1 1 1264.31 1081.70 52.96 o 19 1 1 222.87 170.16 30.84 o 20 1 1 768.14 787.26 48.19 o 21 1 1 294.20 357.52 37.03 o 22 1 1 146.73 106.54 32.44 o 23 1 1 240.99 308.78 48.80 o -23 2 1 52.94 50.67 42.54 o -22 2 1 453.64 419.41 52.20 o -21 2 1 48.35 22.11 30.02 o -20 2 1 2.21 53.79 26.99 o -19 2 1 223.22 205.89 31.90 o -18 2 1 18.85 39.94 21.44 o -17 2 1 1147.46 1015.58 48.61 o -16 2 1 1862.05 1822.56 56.33 o -15 2 1 97.76 109.43 24.08 o -14 2 1 1770.29 1654.39 50.85 o -13 2 1 61.44 69.92 17.95 o -12 2 1 375.21 328.45 24.18 o -11 2 1 785.43 916.62 34.76 o -10 2 1 20.60 0.00 14.51 o -9 2 1 227.73 341.81 33.58 o -8 2 1 108.94 108.11 13.54 o -7 2 1 7.18 3.77 8.79 o -6 2 1 2122.59 1638.80 33.64 o -5 2 1 995.47 957.14 22.43 o -4 2 1 7692.05 7445.99 98.19 o -3 2 1 141.11 196.53 9.53 o -2 2 1 297.03 264.32 15.24 o -1 2 1 48.90 20.00 3.57 o 0 2 1 482.73 473.30 19.21 o 1 2 1 25.23 0.00 6.17 o 2 2 1 3.36 0.00 5.47 o 3 2 1 1431.67 1089.35 23.29 o 4 2 1 2085.02 1994.80 35.97 o 5 2 1 2798.37 2245.37 41.11 o 6 2 1 8912.71 7776.38 108.87 o 7 2 1 2600.13 2354.83 53.47 o 8 2 1 8595.99 7542.13 111.51 o 9 2 1 362.62 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