#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219678.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_2219678_Fobs loop_ _publ_author_name 'Smith, Gary L. N.' 'Lei, Yang' 'Powell, Douglas R.' 'Taylor, Richard W.' _publ_section_title ; 6,7,9,10-Tetrahydro-16,22-ethanooxyethano-5,8,11,19-tetraoxa-16,22-diazadibenzo[h,q]cyclooctadecine-17,21-dione: a benzylannelated macrobicyclic diamide ; _journal_coeditor_code PK2117 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2003 _journal_volume 64 _journal_year 2008 _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 108.416 _cell_angle_gamma 90.000 _cell_length_a 15.1250 _cell_length_b 9.3901 _cell_length_c 16.4460 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file pk2117Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rt5063 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 147.47 _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 9180.64 8915.28 209.04 o 6 0 0 684.19 762.55 20.18 o 8 0 0 26.23 25.66 0.66 o 10 0 0 40.41 38.92 1.23 o 12 0 0 303.41 282.24 4.86 o 14 0 0 146.04 144.02 3.12 o 16 0 0 47.24 51.45 1.89 o 1 1 0 438.74 408.91 5.19 o 2 1 0 8133.10 7021.93 58.81 o 3 1 0 554.66 525.53 4.54 o 4 1 0 8219.89 8098.48 68.00 o 5 1 0 428.80 478.08 4.53 o 6 1 0 3168.63 3350.14 30.09 o 7 1 0 4415.78 4706.48 42.16 o 8 1 0 3.58 5.76 0.64 o 9 1 0 20.13 19.38 0.55 o 10 1 0 574.22 606.44 9.72 o 11 1 0 55.14 48.10 1.10 o 12 1 0 356.16 349.10 4.09 o 13 1 0 487.21 478.20 5.41 o 14 1 0 3.61 6.29 0.62 o 15 1 0 579.61 526.84 6.52 o 16 1 0 75.15 68.05 1.53 o 17 1 0 440.43 411.73 6.80 o 1 2 0 636.14 482.31 4.83 o 2 2 0 13992.96 12136.49 251.77 o 3 2 0 1119.91 973.95 8.32 o 4 2 0 1426.94 1382.78 11.75 o 5 2 0 1485.83 1565.46 11.83 o 6 2 0 838.21 898.91 7.30 o 7 2 0 2554.74 2717.20 24.52 o 8 2 0 26.51 23.75 0.58 o 9 2 0 1620.54 1510.88 13.90 o 10 2 0 944.42 925.82 9.49 o 11 2 0 659.98 729.25 7.68 o 12 2 0 117.16 104.33 1.69 o 13 2 0 732.25 693.87 7.49 o 14 2 0 869.24 896.34 10.34 o 15 2 0 2.03 3.20 0.72 o 16 2 0 124.60 124.05 2.39 o 17 2 0 104.18 102.34 2.00 o 1 3 0 1970.53 1858.35 16.74 o 2 3 0 8039.70 7814.60 65.78 o 3 3 0 10.59 5.57 0.25 o 4 3 0 5790.04 5701.62 47.89 o 5 3 0 63.96 81.34 0.93 o 6 3 0 51.03 38.04 0.73 o 7 3 0 291.25 282.01 2.55 o 8 3 0 1685.88 1792.01 14.36 o 9 3 0 484.76 484.62 8.85 o 10 3 0 314.86 338.51 3.33 o 11 3 0 33.94 35.04 2.06 o 12 3 0 439.28 441.31 4.97 o 13 3 0 324.73 290.70 3.62 o 14 3 0 9.93 5.12 0.66 o 15 3 0 2763.72 2856.81 27.88 o 16 3 0 234.51 252.25 3.46 o 17 3 0 25.87 23.57 1.09 o 0 4 0 1592.97 1697.95 20.38 o 1 4 0 341.02 354.86 3.19 o 2 4 0 4468.72 4838.23 38.53 o 3 4 0 3578.49 3856.74 32.40 o 4 4 0 14.87 15.45 0.65 o 5 4 0 247.56 217.34 2.12 o 6 4 0 1336.13 1427.18 12.22 o 7 4 0 2783.09 3045.15 24.24 o 8 4 0 1033.38 1007.45 14.15 o 9 4 0 1786.06 1858.56 17.26 o 10 4 0 524.09 534.07 5.85 o 11 4 0 21.06 22.70 0.94 o 12 4 0 561.28 548.58 6.63 o 13 4 0 631.15 664.63 7.92 o 14 4 0 153.58 162.43 2.71 o 15 4 0 132.51 140.34 2.54 o 16 4 0 104.86 98.37 2.13 o 1 5 0 3667.71 4035.42 33.89 o 2 5 0 1346.92 1392.49 11.90 o 3 5 0 831.12 898.26 7.82 o 4 5 0 142.07 181.45 1.84 o 5 5 0 1812.39 1992.63 18.03 o 6 5 0 1044.79 1070.29 9.91 o 7 5 0 28.28 31.86 0.79 o 8 5 0 651.41 619.53 6.03 o 9 5 0 1023.00 1051.58 9.89 o 10 5 0 93.15 84.69 1.37 o 11 5 0 38.75 37.50 1.77 o 12 5 0 743.77 756.00 8.83 o 13 5 0 207.01 199.91 3.09 o 14 5 0 296.75 291.97 4.15 o 15 5 0 546.27 551.42 6.95 o 0 6 0 1354.89 1414.66 17.19 o 1 6 0 412.62 444.55 4.06 o 2 6 0 101.03 115.99 1.42 o 3 6 0 122.76 128.94 1.55 o 4 6 0 155.68 166.09 3.70 o 5 6 0 474.61 444.04 4.65 o 6 6 0 281.59 237.48 3.59 o 7 6 0 63.69 53.69 1.06 o 8 6 0 102.21 93.25 1.52 o 9 6 0 4859.79 5030.10 44.86 o 10 6 0 2.73 4.29 0.53 o 11 6 0 313.34 302.10 3.72 o 12 6 0 343.91 342.37 4.56 o 13 6 0 1384.57 1445.74 16.09 o 14 6 0 36.99 37.57 1.52 o 15 6 0 367.11 388.31 6.05 o 1 7 0 63.94 75.83 1.11 o 2 7 0 779.57 797.41 7.52 o 3 7 0 22.99 15.62 0.56 o 4 7 0 32.65 26.80 0.68 o 5 7 0 53.68 47.22 1.07 o 6 7 0 90.87 80.70 1.26 o 7 7 0 1231.37 1235.35 12.43 o 8 7 0 714.23 698.50 7.39 o 9 7 0 119.28 112.01 1.67 o 10 7 0 140.35 146.77 2.04 o 11 7 0 11.17 17.47 0.79 o 12 7 0 169.25 172.64 2.80 o 13 7 0 7.94 8.44 0.83 o 14 7 0 143.79 158.21 2.79 o 0 8 0 3353.09 3435.38 46.72 o 1 8 0 29.03 33.23 0.85 o 2 8 0 1.55 0.44 0.41 o 3 8 0 27.57 30.77 0.93 o 4 8 0 577.54 548.67 5.45 o 5 8 0 71.87 56.64 1.07 o 6 8 0 484.06 448.03 5.50 o 7 8 0 309.80 327.00 4.30 o 8 8 0 101.87 89.36 1.77 o 9 8 0 221.40 250.57 3.29 o 10 8 0 13.79 20.37 0.93 o 11 8 0 95.92 96.82 1.85 o 12 8 0 51.38 62.54 1.65 o 1 9 0 215.02 209.41 3.30 o 2 9 0 67.15 91.62 1.90 o 3 9 0 170.12 138.38 2.48 o 4 9 0 298.32 273.83 4.09 o 5 9 0 359.81 352.19 5.03 o 6 9 0 110.90 78.58 2.08 o 7 9 0 786.65 738.62 11.01 o 8 9 0 73.81 76.68 1.99 o 9 9 0 16.90 18.19 1.20 o 10 9 0 1.74 1.14 0.70 o 11 9 0 11.37 9.54 0.89 o 0 10 0 794.17 820.87 14.93 o 1 10 0 21.37 14.28 0.96 o 2 10 0 89.35 84.67 1.93 o 3 10 0 2.25 2.85 0.71 o 4 10 0 201.38 186.66 3.59 o 5 10 0 18.42 10.79 1.09 o 6 10 0 1051.51 1120.47 16.13 o 7 10 0 240.64 283.05 5.06 o 8 10 0 506.81 579.80 9.80 o 1 11 0 28.83 32.74 1.32 o 2 11 0 26.65 29.77 1.28 o 3 11 0 137.50 150.11 2.86 o 4 11 0 528.91 538.63 7.46 o 5 11 0 100.11 101.14 2.59 o -17 0 1 221.52 216.33 4.43 o -15 0 1 96.17 76.03 2.23 o -13 0 1 11.29 5.01 0.76 o -11 0 1 219.10 272.13 4.62 o -9 0 1 1323.31 1460.84 20.52 o -7 0 1 159.66 150.82 2.18 o -5 0 1 970.40 925.54 11.28 o -3 0 1 1050.78 1050.85 13.04 o 1 0 1 5098.77 4537.88 141.39 o 3 0 1 273.52 264.71 5.15 o 5 0 1 3856.21 4020.30 102.82 o 7 0 1 2726.09 2964.18 53.67 o 9 0 1 983.93 1149.79 16.33 o 11 0 1 69.25 55.71 1.61 o 13 0 1 590.20 521.39 8.24 o 15 0 1 354.52 324.15 5.76 o 17 0 1 20.74 18.86 1.42 o -17 1 1 376.29 383.10 5.22 o -16 1 1 320.48 297.25 4.69 o -15 1 1 77.68 82.44 1.63 o -14 1 1 68.05 70.32 1.44 o -13 1 1 0.13 0.95 0.47 o -12 1 1 51.30 38.66 0.97 o -11 1 1 394.81 395.56 4.46 o -10 1 1 3.20 2.34 0.43 o -9 1 1 1980.93 2157.94 19.64 o -8 1 1 1764.35 1863.01 16.97 o -7 1 1 0.18 0.67 0.45 o -6 1 1 818.63 865.04 8.01 o -5 1 1 5399.20 5543.11 46.44 o -4 1 1 4627.77 4647.99 57.03 o -3 1 1 1043.11 1038.02 8.82 o -2 1 1 6901.05 6350.41 60.30 o -1 1 1 347.81 354.75 3.52 o 0 1 1 7138.34 5940.05 56.04 o 1 1 1 509.81 533.13 4.38 o 2 1 1 7035.51 6609.41 67.37 o 3 1 1 585.49 615.53 6.63 o 4 1 1 125.44 125.92 1.24 o 5 1 1 4821.20 5069.67 45.33 o 6 1 1 1964.84 2115.43 21.53 o 7 1 1 52.73 52.24 1.00 o 8 1 1 657.03 713.41 6.77 o 9 1 1 1096.63 1092.57 11.00 o 10 1 1 59.38 71.49 2.31 o 11 1 1 45.23 39.88 0.95 o 12 1 1 45.26 54.74 1.17 o 13 1 1 202.04 187.48 2.59 o 14 1 1 24.54 16.67 0.82 o 15 1 1 70.25 57.35 1.36 o 16 1 1 165.31 154.16 2.46 o 17 1 1 42.36 39.80 1.59 o -17 2 1 10.17 9.44 0.83 o -16 2 1 64.82 62.67 1.64 o -15 2 1 88.42 82.88 1.81 o -14 2 1 0.01 1.68 0.62 o -13 2 1 72.46 69.24 1.38 o -12 2 1 398.43 397.77 4.57 o -11 2 1 229.21 228.07 2.85 o -10 2 1 782.35 773.84 12.39 o -9 2 1 612.42 669.02 6.43 o -8 2 1 2628.51 2739.21 24.76 o -7 2 1 1034.22 1111.19 8.99 o -6 2 1 6.32 6.28 0.29 o -5 2 1 646.40 648.43 5.31 o -4 2 1 654.18 643.11 5.58 o -3 2 1 4271.90 4129.07 36.84 o -1 2 1 1188.25 1131.28 10.16 o 0 2 1 1361.09 1346.57 11.39 o 1 2 1 1388.29 1358.54 10.89 o 2 2 1 21747.98 17571.79 356.80 o 3 2 1 3190.97 3120.05 24.73 o 4 2 1 1025.18 1021.53 7.76 o 5 2 1 3.57 5.40 0.31 o 6 2 1 39.33 35.61 0.64 o 7 2 1 498.05 551.54 5.29 o 8 2 1 520.24 510.03 4.98 o 9 2 1 577.84 620.50 6.02 o 10 2 1 652.26 630.38 7.26 o 11 2 1 13.22 11.06 0.61 o 12 2 1 143.75 140.96 2.07 o 13 2 1 80.13 59.79 1.30 o 14 2 1 247.54 250.59 3.30 o 15 2 1 1284.05 1291.95 14.54 o 16 2 1 30.66 31.26 1.28 o 17 2 1 75.70 77.28 1.73 o -17 3 1 28.33 32.09 1.20 o -16 3 1 36.30 30.29 1.12 o -15 3 1 20.45 23.82 1.00 o -14 3 1 186.41 178.84 2.60 o -13 3 1 241.67 241.81 3.14 o -12 3 1 99.86 85.91 1.54 o -11 3 1 209.56 219.97 2.79 o -10 3 1 0.73 0.91 0.32 o -9 3 1 74.75 60.72 0.88 o -8 3 1 45.76 55.37 0.79 o -7 3 1 153.39 171.85 2.00 o -6 3 1 239.45 245.97 2.39 o -5 3 1 277.00 278.15 2.59 o -4 3 1 597.60 663.91 5.78 o -3 3 1 258.05 273.45 2.90 o -2 3 1 643.43 598.48 5.51 o -1 3 1 1150.64 1121.90 9.53 o 0 3 1 265.93 227.74 2.07 o 1 3 1 612.36 605.45 5.22 o 2 3 1 49.81 51.54 0.70 o 3 3 1 1.88 1.35 0.21 o 4 3 1 618.44 656.36 5.71 o 5 3 1 181.20 183.43 2.77 o 6 3 1 72.58 80.29 0.91 o 7 3 1 238.53 235.06 2.31 o 8 3 1 9.76 11.93 0.52 o 9 3 1 97.30 94.89 1.70 o 10 3 1 201.57 177.24 1.99 o 11 3 1 51.28 52.21 1.03 o 12 3 1 0.01 1.16 0.50 o 13 3 1 31.25 37.84 1.08 o 14 3 1 653.24 646.25 7.07 o 15 3 1 78.77 100.97 1.91 o 16 3 1 40.55 42.86 1.30 o -16 4 1 16.37 17.87 1.08 o -15 4 1 250.77 241.64 3.63 o -14 4 1 573.78 598.65 7.30 o -13 4 1 370.30 363.35 4.77 o -12 4 1 259.46 263.39 3.64 o -11 4 1 2055.20 2128.57 20.98 o -10 4 1 708.54 717.37 6.96 o -9 4 1 482.33 481.52 4.83 o -8 4 1 32.50 26.13 0.73 o -7 4 1 469.91 392.93 3.66 o -6 4 1 73.86 75.34 0.93 o -5 4 1 969.23 954.57 8.80 o -4 4 1 1488.62 1558.66 14.47 o -3 4 1 650.27 671.26 6.23 o -2 4 1 779.94 749.65 8.16 o -1 4 1 1143.97 1086.74 9.29 o 0 4 1 61.94 56.66 0.82 o 1 4 1 2051.20 2032.41 17.17 o 2 4 1 1762.16 1768.33 14.98 o 3 4 1 0.77 1.99 0.26 o 4 4 1 287.39 258.72 2.61 o 5 4 1 419.43 413.66 3.76 o 6 4 1 155.96 178.50 1.73 o 7 4 1 1190.25 1113.38 9.66 o 8 4 1 9.70 11.12 0.89 o 9 4 1 7.26 7.69 0.54 o 10 4 1 0.42 0.92 0.44 o 11 4 1 1878.69 1841.07 19.92 o 12 4 1 62.45 59.60 1.43 o 13 4 1 537.23 513.45 6.35 o 14 4 1 45.79 40.51 1.31 o 15 4 1 104.71 95.59 2.02 o 16 4 1 0.76 2.17 0.76 o -16 5 1 36.60 37.30 1.38 o -15 5 1 66.44 59.37 1.61 o -14 5 1 1.13 1.08 0.63 o -13 5 1 66.62 57.97 1.93 o -12 5 1 21.37 21.02 0.96 o -11 5 1 905.86 925.45 8.90 o -10 5 1 0.10 1.17 0.43 o -9 5 1 72.99 62.29 1.78 o -8 5 1 187.59 170.07 2.21 o -7 5 1 879.07 863.26 10.16 o -6 5 1 105.24 99.50 1.31 o -5 5 1 285.17 319.70 3.24 o -4 5 1 93.50 81.19 1.08 o -3 5 1 327.44 330.29 3.28 o -2 5 1 93.47 96.82 1.09 o -1 5 1 3941.34 4060.49 34.12 o 0 5 1 1464.84 1485.57 12.67 o 1 5 1 3696.64 3873.68 32.56 o 2 5 1 9.00 14.30 0.38 o 3 5 1 88.41 78.73 0.97 o 4 5 1 9.56 9.25 0.42 o 5 5 1 577.51 635.94 5.67 o 6 5 1 714.57 701.52 6.67 o 7 5 1 1195.13 1197.73 11.07 o 8 5 1 6.04 6.52 0.47 o 9 5 1 453.80 455.97 5.02 o 10 5 1 203.60 192.95 2.56 o 11 5 1 4.75 6.57 1.01 o 12 5 1 14.30 16.59 0.90 o 13 5 1 15.80 19.33 1.01 o 14 5 1 1.54 1.12 0.65 o 15 5 1 87.07 95.24 2.05 o -15 6 1 103.50 104.40 2.86 o -14 6 1 358.82 374.56 5.06 o -13 6 1 168.71 155.02 2.63 o -12 6 1 3.37 2.94 0.65 o -11 6 1 171.56 177.35 2.32 o -10 6 1 496.77 500.26 5.16 o -9 6 1 55.17 49.29 2.07 o -8 6 1 150.27 146.79 2.04 o -7 6 1 520.49 523.45 5.60 o -6 6 1 17.61 18.94 0.59 o -5 6 1 90.82 87.79 1.36 o -4 6 1 1461.69 1515.55 15.12 o -3 6 1 858.49 902.03 8.40 o -2 6 1 109.13 108.64 1.35 o -1 6 1 32.51 39.31 0.65 o 0 6 1 1.80 3.12 0.45 o 1 6 1 1181.22 1294.83 11.14 o 2 6 1 217.59 224.55 2.23 o 3 6 1 249.06 265.87 2.78 o 4 6 1 439.32 442.40 6.11 o 5 6 1 602.44 636.80 6.12 o 6 6 1 39.76 39.57 0.91 o 7 6 1 1161.42 1160.93 11.67 o 8 6 1 19.96 22.21 0.73 o 9 6 1 40.51 40.18 0.97 o 10 6 1 141.18 134.67 2.04 o 11 6 1 1.17 4.04 0.63 o 12 6 1 21.78 23.06 1.35 o 13 6 1 1.43 1.07 0.64 o 14 6 1 231.69 230.62 3.53 o -14 7 1 92.16 91.07 2.31 o -13 7 1 28.36 26.65 1.33 o -12 7 1 139.19 151.97 2.41 o -11 7 1 97.39 86.86 1.69 o -10 7 1 63.76 59.05 1.20 o -9 7 1 130.48 109.90 1.77 o -8 7 1 8.57 7.42 0.60 o -7 7 1 705.65 711.96 7.45 o -6 7 1 24.51 24.87 0.71 o -5 7 1 37.65 28.37 0.72 o -4 7 1 5.71 8.00 0.49 o -3 7 1 689.69 724.30 6.91 o -2 7 1 187.96 186.24 2.12 o -1 7 1 2.38 2.12 0.34 o 0 7 1 787.47 814.07 8.20 o 1 7 1 138.08 141.37 1.71 o 2 7 1 103.79 106.78 1.41 o 3 7 1 237.67 242.10 2.65 o 4 7 1 93.18 97.93 1.37 o 5 7 1 746.52 753.11 7.22 o 6 7 1 21.99 16.02 0.68 o 7 7 1 891.96 896.59 9.49 o 8 7 1 78.14 75.30 1.29 o 9 7 1 50.12 50.70 1.08 o 10 7 1 21.53 26.17 0.85 o 11 7 1 68.38 67.40 1.44 o 12 7 1 64.50 63.27 1.56 o 13 7 1 1.51 4.20 0.74 o -13 8 1 23.70 26.93 1.37 o -12 8 1 3.62 5.54 0.72 o -11 8 1 238.19 262.40 4.65 o -10 8 1 19.67 16.47 0.87 o -9 8 1 66.65 62.00 1.50 o -8 8 1 2.64 1.49 0.78 o -7 8 1 169.64 179.43 2.94 o -6 8 1 6.15 10.83 0.71 o -5 8 1 89.62 83.33 1.46 o -4 8 1 121.22 121.67 1.81 o -3 8 1 0.04 1.66 0.48 o -2 8 1 647.20 620.43 11.22 o -1 8 1 41.67 38.46 1.00 o 0 8 1 0.17 0.84 0.87 o 1 8 1 0.04 1.74 0.47 o 2 8 1 118.35 110.15 1.96 o 3 8 1 21.40 18.47 0.70 o 4 8 1 24.58 26.46 0.75 o 5 8 1 279.03 286.74 3.17 o 6 8 1 160.83 154.70 2.17 o 7 8 1 789.97 818.04 8.57 o 8 8 1 10.13 9.17 0.62 o 9 8 1 0.01 0.17 0.46 o 10 8 1 5.98 6.60 0.61 o 11 8 1 451.83 477.21 6.84 o 12 8 1 0.02 -0.55 0.74 o -11 9 1 7.31 9.95 0.85 o -10 9 1 660.07 718.78 12.25 o -9 9 1 227.48 226.57 3.42 o -8 9 1 17.59 14.32 0.93 o 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