#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221318.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_2221318_Fobs loop_ _publ_author_name 'Zhu, Yanping' 'Chen, Yan' 'Sun, Yichong' _publ_section_title ; Diethyl 6,9,17,20-tetrabromo-2,13-dioxohexacyclo[10.10.2.0^3,24^.0^5,10^.0^14,23^.0^16,21^]tetracosa-5,7,9,16,18,20-hexaene-23,24-dicarboxylate ; _journal_coeditor_code CV2524 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o804 _journal_volume 65 _journal_year 2009 _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 93.396 _cell_angle_gamma 90.000 _cell_length_a 12.3545 _cell_length_b 16.2558 _cell_length_c 13.8793 _exptl_crystal_F_000 1576.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file cv2524Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050914am in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 405.84 _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 10712.01 9419.11 444.79 o 2 0 0 5600.99 5215.10 184.84 o 3 0 0 37331.15 42063.77 1387.56 o 4 0 0 36619.06 40291.27 1334.92 o 5 0 0 3998.74 3769.66 153.20 o 6 0 0 3689.33 4068.53 256.74 o 7 0 0 16080.68 16437.32 575.96 o 8 0 0 2824.64 2715.81 133.54 o 9 0 0 1046.35 1197.01 156.99 o 10 0 0 7185.39 7494.41 389.19 o 11 0 0 1575.78 1605.83 202.77 o 12 0 0 1148.68 1334.37 199.50 o 13 0 0 1668.07 2122.57 248.56 o 14 0 0 19.73 -88.30 145.54 o 15 0 0 89.46 6.54 166.80 o 1 1 0 1764.27 1728.07 51.88 o 2 1 0 13758.53 14729.87 403.14 o 3 1 0 582.69 589.44 35.40 o 4 1 0 15581.36 15518.23 373.33 o 5 1 0 13291.63 13549.71 332.75 o 6 1 0 25.16 25.12 20.83 o 7 1 0 3297.00 3448.26 107.32 o 8 1 0 29.00 45.22 37.00 o 9 1 0 616.75 643.24 146.22 o 10 1 0 611.17 597.12 95.95 o 11 1 0 1673.21 1816.80 108.35 o 12 1 0 1.46 107.98 120.19 o 13 1 0 357.60 390.10 101.13 o 14 1 0 218.40 407.31 119.67 o 15 1 0 196.66 139.26 120.13 o 0 2 0 123.43 137.36 22.89 o 1 2 0 3172.34 3504.59 87.17 o 2 2 0 420.93 522.36 26.64 o 3 2 0 3314.98 3499.97 109.81 o 4 2 0 38432.70 40005.61 1082.90 o 5 2 0 3647.62 3328.23 116.27 o 6 2 0 5984.50 5486.51 148.48 o 7 2 0 1783.62 1839.62 68.40 o 8 2 0 2203.24 2497.00 90.18 o 9 2 0 5596.99 5087.94 185.43 o 10 2 0 527.15 395.02 89.34 o 11 2 0 108.02 221.25 56.33 o 12 2 0 4.36 -86.82 82.67 o 13 2 0 323.68 235.79 101.68 o 14 2 0 12.67 147.49 108.00 o 15 2 0 9.74 -169.05 112.70 o 1 3 0 946.56 943.20 36.65 o 2 3 0 128.89 141.76 16.05 o 3 3 0 16378.14 15854.02 437.37 o 4 3 0 596.09 698.84 30.36 o 5 3 0 41049.16 41299.27 953.43 o 6 3 0 5562.47 5545.68 149.61 o 7 3 0 62.95 116.01 54.05 o 8 3 0 4248.59 3894.73 151.76 o 9 3 0 651.63 722.84 70.26 o 10 3 0 1139.48 909.97 132.46 o 11 3 0 860.79 984.62 118.68 o 12 3 0 695.49 575.22 73.45 o 13 3 0 4.37 -79.63 89.61 o 14 3 0 499.07 627.42 137.88 o 15 3 0 12.28 117.52 238.75 o 0 4 0 9173.87 10843.43 534.73 o 1 4 0 4593.08 5135.52 151.08 o 2 4 0 3976.61 3929.31 102.87 o 3 4 0 16.65 56.55 30.25 o 4 4 0 12499.50 12858.57 363.74 o 5 4 0 1523.18 1633.59 74.50 o 6 4 0 1780.43 1961.50 66.06 o 7 4 0 5.60 -32.55 35.40 o 8 4 0 1127.74 1260.69 150.30 o 9 4 0 162.31 212.62 57.03 o 10 4 0 223.63 55.55 77.45 o 11 4 0 289.36 160.71 87.02 o 12 4 0 112.16 206.88 68.54 o 13 4 0 190.66 200.20 72.06 o 14 4 0 44.20 313.01 115.69 o 15 4 0 34.28 41.73 119.37 o 1 5 0 20678.87 21991.01 1058.01 o 2 5 0 721.61 882.97 53.81 o 3 5 0 1242.49 1288.27 46.47 o 4 5 0 5233.50 5864.68 165.93 o 5 5 0 15862.84 15848.87 448.98 o 6 5 0 3901.52 3940.89 139.94 o 7 5 0 865.67 829.86 65.32 o 8 5 0 686.13 808.58 70.36 o 9 5 0 430.19 472.86 67.50 o 10 5 0 1578.40 1637.94 114.61 o 11 5 0 1743.49 1606.59 146.24 o 12 5 0 441.20 498.32 111.49 o 13 5 0 1.40 -20.84 67.13 o 14 5 0 12.87 -145.57 98.62 o 15 5 0 17.54 -138.37 108.90 o 0 6 0 452.18 464.41 68.68 o 2 6 0 4863.98 4962.12 131.87 o 3 6 0 6.00 23.45 12.79 o 4 6 0 29862.76 30480.74 720.41 o 5 6 0 1673.00 1741.20 62.10 o 6 6 0 2351.32 2262.14 99.24 o 7 6 0 19.92 77.59 69.98 o 8 6 0 9973.86 9589.85 302.74 o 9 6 0 6065.74 5721.55 208.30 o 10 6 0 43.77 39.10 54.69 o 11 6 0 212.33 140.24 88.45 o 12 6 0 0.56 -63.05 80.31 o 13 6 0 461.72 460.07 86.86 o 14 6 0 14.86 -6.01 73.91 o 15 6 0 0.93 -24.44 121.30 o 1 7 0 9.18 15.26 15.61 o 2 7 0 2883.28 2937.33 127.46 o 3 7 0 1203.86 1259.05 41.79 o 4 7 0 307.83 246.60 37.06 o 5 7 0 10239.09 10185.93 303.03 o 6 7 0 315.62 429.62 50.33 o 7 7 0 43.00 52.64 40.62 o 8 7 0 2219.53 2053.84 105.86 o 9 7 0 17.78 54.95 52.40 o 10 7 0 1155.19 1016.11 90.65 o 11 7 0 212.91 248.08 95.92 o 12 7 0 473.97 536.60 120.26 o 13 7 0 267.46 219.75 81.12 o 14 7 0 2.85 -5.75 77.84 o 15 7 0 20.73 101.39 192.96 o 0 8 0 35676.37 32783.74 1574.76 o 1 8 0 1544.08 1413.27 170.88 o 2 8 0 1207.08 1342.59 88.67 o 3 8 0 4030.77 4594.90 111.14 o 4 8 0 1944.12 1845.39 68.24 o 5 8 0 730.81 697.42 42.08 o 6 8 0 298.76 282.20 48.22 o 7 8 0 2724.21 2826.64 273.06 o 8 8 0 568.78 555.17 66.75 o 9 8 0 84.45 153.94 64.70 o 10 8 0 1892.58 1644.75 112.28 o 11 8 0 46.20 23.57 67.77 o 12 8 0 250.73 390.00 112.14 o 13 8 0 922.31 1195.02 124.80 o 14 8 0 42.93 28.92 82.14 o 1 9 0 14730.51 13473.96 489.08 o 2 9 0 6.96 -15.74 39.58 o 3 9 0 384.51 376.39 38.78 o 4 9 0 3746.01 3594.36 168.29 o 5 9 0 5.32 -15.24 35.61 o 6 9 0 1493.15 1354.68 81.46 o 7 9 0 269.44 309.27 70.49 o 8 9 0 908.64 825.71 77.20 o 9 9 0 581.74 708.28 109.80 o 10 9 0 830.96 1045.72 96.89 o 11 9 0 2.94 -29.13 65.80 o 12 9 0 18.19 28.59 57.59 o 13 9 0 22.57 -45.67 76.04 o 14 9 0 373.04 456.49 100.17 o 0 10 0 6321.96 6112.61 361.39 o 1 10 0 33.84 109.02 52.37 o 2 10 0 4219.25 3886.98 181.26 o 3 10 0 1177.84 1168.44 53.19 o 4 10 0 651.90 572.60 44.07 o 5 10 0 0.58 21.11 38.07 o 6 10 0 8.97 97.79 45.77 o 7 10 0 80.96 182.23 54.01 o 8 10 0 749.61 677.30 76.12 o 9 10 0 234.56 237.73 66.38 o 10 10 0 741.51 664.17 88.33 o 11 10 0 7.10 -20.37 81.54 o 12 10 0 73.07 130.09 65.11 o 13 10 0 40.37 77.13 96.81 o 14 10 0 41.49 216.77 96.32 o 1 11 0 62.60 125.27 57.16 o 2 11 0 292.51 290.51 44.23 o 3 11 0 11626.88 11248.40 339.80 o 4 11 0 2224.17 2029.47 150.34 o 5 11 0 5827.15 5392.32 186.57 o 6 11 0 98.49 116.40 46.70 o 7 11 0 123.12 331.70 62.12 o 8 11 0 574.10 506.00 104.62 o 9 11 0 99.48 83.69 60.92 o 10 11 0 18.70 -9.90 65.09 o 11 11 0 36.29 49.28 81.27 o 12 11 0 85.18 154.42 71.64 o 13 11 0 99.34 76.42 88.39 o 0 12 0 2401.05 2040.81 192.96 o 1 12 0 659.96 600.63 83.35 o 2 12 0 4049.08 2862.01 585.42 o 3 12 0 2230.16 2553.21 148.91 o 4 12 0 4919.38 4911.33 217.65 o 5 12 0 772.76 715.25 76.47 o 6 12 0 837.25 709.30 69.81 o 7 12 0 831.99 794.08 78.91 o 8 12 0 24.59 -7.21 56.47 o 9 12 0 363.19 335.95 73.06 o 10 12 0 46.19 80.38 70.72 o 11 12 0 41.43 8.46 59.18 o 12 12 0 272.71 289.05 79.53 o 13 12 0 144.82 149.68 89.21 o 1 13 0 685.25 682.69 69.23 o 2 13 0 346.68 415.36 116.10 o 3 13 0 783.42 822.26 70.50 o 4 13 0 522.96 506.40 94.85 o 5 13 0 248.64 254.43 116.92 o 6 13 0 9.23 0.31 46.58 o 7 13 0 854.20 986.70 86.77 o 8 13 0 22.95 54.32 61.54 o 9 13 0 583.05 691.50 88.79 o 10 13 0 38.76 -41.35 92.23 o 11 13 0 82.99 63.88 101.02 o 12 13 0 38.71 -64.11 83.48 o 0 14 0 2177.87 2129.11 219.13 o 1 14 0 446.93 455.52 89.56 o 2 14 0 1818.97 1999.93 227.30 o 3 14 0 4.48 -47.61 45.41 o 4 14 0 12.21 34.27 61.90 o 5 14 0 9.18 32.71 64.09 o 6 14 0 65.84 188.40 73.72 o 7 14 0 17.78 41.66 75.73 o 8 14 0 1364.03 1480.18 109.90 o 9 14 0 1038.48 1120.80 104.28 o 10 14 0 0.64 19.31 73.91 o 11 14 0 21.13 -83.11 92.82 o 1 15 0 1895.42 2202.71 162.99 o 2 15 0 4.97 -31.56 66.23 o 3 15 0 545.72 576.71 82.96 o 4 15 0 5.56 33.45 121.01 o 5 15 0 49.29 9.38 71.98 o 6 15 0 184.37 312.34 147.17 o 7 15 0 139.37 91.57 145.54 o 8 15 0 211.07 331.96 173.34 o 9 15 0 40.08 77.93 82.35 o 10 15 0 322.18 425.23 101.27 o 11 15 0 1.53 -65.41 129.19 o 0 16 0 247.76 304.16 130.82 o 1 16 0 61.19 20.15 64.35 o 2 16 0 105.40 65.21 58.06 o 3 16 0 30.08 27.80 124.28 o 4 16 0 3.38 -147.17 98.12 o 5 16 0 2.76 -31.07 130.82 o 6 16 0 5.81 -140.63 125.92 o 7 16 0 293.79 184.78 161.89 o 8 16 0 2.16 -27.49 109.83 o 9 16 0 50.56 189.02 125.78 o 10 16 0 8.67 27.49 91.48 o 1 17 0 75.45 106.16 87.77 o 2 17 0 14.38 146.30 93.08 o 3 17 0 158.07 218.87 104.05 o 4 17 0 354.70 394.20 179.06 o 5 17 0 135.35 193.44 112.20 o 6 17 0 297.64 205.02 119.57 o 7 17 0 1.24 35.16 117.94 o 8 17 0 33.08 222.45 130.78 o 9 17 0 109.33 264.31 149.84 o 0 18 0 254.49 636.12 178.24 o 1 18 0 111.83 49.34 92.82 o 2 18 0 98.87 228.94 152.08 o 3 18 0 260.41 214.81 106.36 o 4 18 0 121.47 -81.20 100.79 o 5 18 0 70.61 199.12 118.95 o 6 18 0 76.42 65.94 186.42 o 7 18 0 11.27 0.86 117.36 o 8 18 0 1.35 -91.57 188.06 o 1 19 0 60.62 53.96 137.36 o 2 19 0 38.06 37.61 143.90 o 3 19 0 33.21 -206.04 137.36 o 4 19 0 0.35 -60.67 111.58 o 5 19 0 11.61 146.56 130.05 o 6 19 0 10.24 53.51 127.67 o 7 19 0 40.71 155.35 183.15 o 0 20 0 80.01 78.49 161.89 o 1 20 0 26.52 163.53 171.70 o 2 20 0 115.02 343.41 183.15 o 3 20 0 5.26 -6.54 174.97 o 4 20 0 252.86 416.99 207.68 o 5 20 0 15.19 -19.62 196.23 o -15 1 1 18.38 49.76 137.36 o -14 1 1 623.32 938.52 145.68 o -13 1 1 66.34 38.08 95.45 o -12 1 1 100.82 67.41 83.78 o -11 1 1 6.97 -41.82 74.41 o -10 1 1 10712.29 10143.11 409.88 o -9 1 1 2498.80 2494.55 154.93 o -8 1 1 1418.26 1552.22 84.29 o -7 1 1 3786.90 3407.29 105.75 o -6 1 1 5210.99 4650.98 129.91 o -5 1 1 6585.19 6196.16 162.21 o -4 1 1 253.21 271.55 21.26 o -3 1 1 4699.27 4997.61 126.87 o -2 1 1 3889.35 3941.00 86.60 o -1 1 1 224.56 259.17 11.06 o 1 1 1 16072.82 16819.83 314.07 o 2 1 1 3.25 -2.33 5.50 o 3 1 1 53416.69 56451.71 1142.92 o 4 1 1 39.03 54.02 13.71 o 5 1 1 409.82 373.92 25.29 o 6 1 1 117.42 159.45 21.62 o 7 1 1 26777.16 27327.63 579.33 o 8 1 1 4616.41 4280.53 115.83 o 9 1 1 135.88 193.40 51.93 o 10 1 1 784.41 937.49 81.74 o 11 1 1 57.91 94.10 57.90 o 12 1 1 1199.62 1543.08 178.24 o 13 1 1 12.30 -27.63 103.84 o 14 1 1 17.71 -127.12 95.89 o 15 1 1 18.70 90.09 116.77 o -15 2 1 125.29 256.47 130.05 o -14 2 1 140.08 85.29 102.74 o -13 2 1 650.34 721.79 129.19 o -12 2 1 1303.89 1266.28 201.14 o -11 2 1 1385.44 1437.38 134.12 o -10 2 1 20.02 10.30 69.12 o -9 2 1 2698.17 2558.47 116.92 o -8 2 1 42.20 31.68 39.77 o -7 2 1 6031.06 5924.27 162.86 o -6 2 1 37585.73 37549.61 1029.37 o -5 2 1 3982.22 3705.88 188.56 o -4 2 1 192.18 167.84 42.26 o -3 2 1 1626.20 1573.68 46.99 o -2 2 1 29383.95 31556.33 648.06 o -1 2 1 6745.26 6795.29 159.96 o 0 2 1 17356.21 17155.20 455.70 o 2 2 1 4785.14 5201.76 113.22 o 3 2 1 8738.14 9149.74 196.10 o 4 2 1 55894.08 58778.37 1207.73 o 5 2 1 6344.85 6601.10 166.30 o 6 2 1 80.32 167.13 19.90 o 7 2 1 5560.61 5562.65 135.90 o 8 2 1 2406.31 2454.17 79.35 o 9 2 1 4824.64 4662.90 224.53 o 10 2 1 2581.10 2700.57 213.40 o 11 2 1 758.01 777.32 136.19 o 12 2 1 1.38 117.12 114.47 o 13 2 1 119.61 -19.37 91.26 o 14 2 1 24.63 103.72 108.90 o 15 2 1 8.84 -79.17 235.48 o -15 3 1 6.92 119.50 119.08 o -14 3 1 112.46 96.54 105.47 o -13 3 1 38.19 67.73 215.85 o -12 3 1 766.28 800.18 122.64 o -11 3 1 14.96 27.02 77.37 o -10 3 1 46.65 -31.11 69.95 o -9 3 1 36.81 3.35 45.74 o -8 3 1 2156.14 2079.35 102.58 o -7 3 1 144.61 91.51 55.90 o -6 3 1 794.34 1004.56 77.21 o -5 3 1 5772.63 5563.83 175.27 o -4 3 1 36.16 79.54 23.20 o -3 3 1 44.30 45.37 12.79 o -2 3 1 61277.34 68293.25 1557.42 o -1 3 1 101244.84 114254.04 2600.39 o 0 3 1 767.15 767.44 32.08 o 1 3 1 398.86 412.36 20.09 o 2 3 1 2048.12 2006.15 48.87 o 3 3 1 747.99 669.38 23.86 o 4 3 1 563.97 463.13 25.05 o 5 3 1 16609.52 17572.21 372.61 o 6 3 1 1355.26 1313.02 78.57 o 7 3 1 840.51 893.90 52.63 o 8 3 1 9327.08 8224.34 635.44 o 9 3 1 4864.49 4610.37 198.50 o 10 3 1 61.37 -32.06 85.03 o 11 3 1 904.34 799.09 82.45 o 12 3 1 178.01 90.15 57.44 o 13 3 1 40.20 -43.89 155.35 o 14 3 1 101.97 149.35 114.40 o 15 3 1 199.41 284.93 135.86 o -15 4 1 512.19 632.45 143.86 o -14 4 1 346.92 475.32 125.47 o -13 4 1 16.70 -30.06 91.27 o -12 4 1 309.29 246.87 96.94 o -11 4 1 579.06 686.56 109.27 o -10 4 1 1133.38 1077.66 86.11 o -9 4 1 2243.80 2300.14 113.38 o -8 4 1 669.70 690.68 67.05 o -7 4 1 10.30 161.56 44.02 o -6 4 1 1119.45 1216.44 68.44 o -5 4 1 17011.62 18250.81 512.01 o -4 4 1 12349.88 11535.37 328.50 o -3 4 1 8456.24 9032.35 193.71 o -2 4 1 61217.62 65515.00 1496.26 o -1 4 1 6400.36 6763.18 172.07 o 0 4 1 13129.13 13158.60 358.50 o 1 4 1 360.09 235.48 47.42 o 2 4 1 5171.88 4921.51 126.28 o 3 4 1 33184.08 33699.79 696.09 o 4 4 1 551.45 594.89 30.62 o 5 4 1 1488.26 1532.96 52.65 o 6 4 1 1452.77 1506.05 56.79 o 7 4 1 745.55 822.30 127.52 o 8 4 1 4958.65 5293.63 249.38 o 9 4 1 2558.70 2438.78 119.41 o 10 4 1 1694.55 1665.78 87.80 o 11 4 1 42.81 138.29 63.14 o 12 4 1 86.66 123.66 77.23 o 13 4 1 1751.80 1548.16 157.61 o 14 4 1 242.76 262.64 121.40 o 15 4 1 131.07 182.87 144.72 o -15 5 1 15.18 57.37 123.66 o -14 5 1 646.10 606.53 376.93 o -13 5 1 17.59 100.57 105.22 o -12 5 1 1202.80 1178.25 224.03 o -11 5 1 1415.37 1628.45 148.58 o -10 5 1 1531.22 1517.66 168.47 o -9 5 1 19.94 41.48 49.92 o -8 5 1 1169.57 1291.71 85.22 o -7 5 1 152.67 164.87 44.02 o -6 5 1 1559.48 1520.22 97.65 o -5 5 1 757.68 756.69 51.54 o -4 5 1 1342.84 1633.75 69.59 o -3 5 1 15475.96 16540.51 347.65 o -2 5 1 20198.99 22289.75 518.49 o -1 5 1 129701.95 137425.80 3593.04 o 0 5 1 711.50 749.64 40.62 o 1 5 1 24.65 16.04 24.53 o 2 5 1 9752.05 10522.41 257.52 o 3 5 1 18261.56 19906.69 474.46 o 4 5 1 1985.46 1669.21 58.21 o 5 5 1 4227.91 3928.16 111.68 o 6 5 1 3434.62 3607.56 133.01 o 7 5 1 3453.52 3462.19 134.92 o 8 5 1 2.79 5.76 57.97 o 9 5 1 2957.25 3059.17 219.13 o 10 5 1 7.45 16.90 44.00 o 11 5 1 1686.47 1591.05 109.01 o 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