#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/42/2014240.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_2014240_Fobs loop_ _publ_author_name 'Feng, Li' 'Li, Zhi-Ming' 'Chen, Zhen-Xia' 'Tan, Yong-Sheng' 'Weng, Lin-Hong' 'Tao, Feng-Gang' _publ_section_title ; Dimethyl 2-(4-bromophenyl)-10,11-dimethoxy-2,3,7,8-tetrahydrospiro[azepino[2,1-a]isoquinoline-3,9'-fluorene]-4,5-dicarboxylate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o680 _journal_page_last o681 _journal_volume 60 _journal_year 2004 _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 95.746 _cell_angle_gamma 90.000 _cell_length_a 21.1367 _cell_length_b 9.1906 _cell_length_c 32.4586 _exptl_crystal_F_000 2800.00 _reflns_d_resolution_high 0.8104 _[local]_cod_data_source_file sk1741Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' f30429c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 504.37 _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 0 220.23 351.65 40.67 o 4 0 0 23227.06 23032.24 355.23 o 6 0 0 52824.25 52965.84 662.63 o 8 0 0 34308.47 33232.98 600.43 o 10 0 0 33278.30 34287.32 683.56 o 12 0 0 2121.30 1684.08 236.23 o 14 0 0 28425.54 25480.61 505.94 o 16 0 0 1105.74 938.92 240.41 o 18 0 0 813.85 862.97 454.51 o 20 0 0 721.23 651.86 491.59 o 22 0 0 506.87 633.32 520.29 o 24 0 0 7.82 447.33 499.96 o 1 1 0 58.35 81.67 24.92 o 3 1 0 26636.11 27930.17 420.42 o 5 1 0 966.32 1021.24 74.39 o 7 1 0 2435.78 2318.07 120.10 o 9 1 0 88.01 69.19 49.47 o 11 1 0 4382.41 3830.64 142.68 o 13 1 0 73.02 6.06 94.48 o 15 1 0 969.77 992.38 160.38 o 17 1 0 2981.62 3099.48 326.18 o 19 1 0 7356.38 6784.47 428.08 o 21 1 0 728.47 903.17 369.16 o 23 1 0 202.53 477.41 352.13 o 25 1 0 998.15 1325.88 450.84 o 0 2 0 2021.95 2213.94 180.01 o 2 2 0 12518.86 13529.96 267.98 o 4 2 0 16635.47 16830.93 481.42 o 6 2 0 1781.24 1897.65 159.96 o 8 2 0 3492.03 3071.35 141.20 o 10 2 0 570.96 660.90 106.60 o 12 2 0 1730.95 2005.43 161.96 o 14 2 0 6599.80 5824.75 346.82 o 16 2 0 1138.01 1391.94 248.71 o 18 2 0 2226.46 1885.87 283.03 o 20 2 0 80.74 46.51 168.45 o 22 2 0 82.90 40.47 319.02 o 24 2 0 31.45 221.30 340.74 o 1 3 0 6588.91 7116.05 271.03 o 3 3 0 1453.21 1474.50 119.19 o 5 3 0 8424.35 8602.41 287.71 o 7 3 0 2393.23 2229.83 373.04 o 9 3 0 14097.13 14271.70 430.48 o 11 3 0 1190.46 973.88 191.06 o 13 3 0 226.79 375.01 168.17 o 15 3 0 2392.51 2236.13 285.56 o 17 3 0 582.28 599.35 216.73 o 19 3 0 1320.07 1199.42 264.31 o 21 3 0 475.40 612.75 281.08 o 23 3 0 22.44 223.12 188.69 o 25 3 0 15.04 335.01 359.39 o 0 4 0 38292.03 42609.61 1072.28 o 2 4 0 15117.50 16711.55 426.69 o 4 4 0 38.09 42.32 129.23 o 6 4 0 29986.82 29936.75 461.47 o 8 4 0 4447.63 3607.80 368.50 o 10 4 0 900.23 1086.43 202.16 o 12 4 0 16643.47 15551.34 1220.89 o 14 4 0 5864.53 5415.60 677.28 o 16 4 0 1244.52 1195.22 418.33 o 18 4 0 66.73 -51.81 181.80 o 20 4 0 4742.20 4768.83 445.60 o 22 4 0 27.77 107.53 206.88 o 24 4 0 11.80 58.35 191.00 o 1 5 0 382.37 460.82 175.82 o 3 5 0 12729.28 13544.21 574.30 o 5 5 0 4432.86 4056.10 362.22 o 7 5 0 10798.07 10815.40 531.47 o 9 5 0 10227.20 10197.84 540.88 o 11 5 0 10641.12 9927.93 476.34 o 13 5 0 378.63 292.16 184.65 o 15 5 0 20.89 -28.17 179.11 o 17 5 0 2167.97 1834.59 438.66 o 19 5 0 30.54 120.70 204.58 o 21 5 0 772.43 902.99 290.06 o 23 5 0 716.75 848.31 389.70 o 0 6 0 27713.20 30513.10 1151.82 o 2 6 0 5043.94 5291.10 296.11 o 4 6 0 13.65 89.44 95.00 o 6 6 0 1865.40 2168.58 329.60 o 8 6 0 11971.84 10902.71 577.19 o 10 6 0 431.06 638.55 253.83 o 12 6 0 7306.17 7064.37 519.25 o 14 6 0 6586.76 5865.26 529.00 o 16 6 0 315.33 95.74 193.50 o 18 6 0 361.04 -5.65 277.79 o 20 6 0 21.19 30.07 173.84 o 22 6 0 82.52 146.50 224.73 o 1 7 0 5555.83 5768.89 672.71 o 3 7 0 113.63 332.16 211.38 o 5 7 0 1667.05 1677.36 315.26 o 7 7 0 2557.69 2763.04 387.83 o 9 7 0 1.61 172.46 211.83 o 11 7 0 2311.62 1960.94 357.94 o 13 7 0 267.67 378.29 256.69 o 15 7 0 2.06 113.27 233.13 o 17 7 0 143.24 98.76 252.05 o 19 7 0 406.22 826.59 339.34 o 0 8 0 967.78 885.05 490.69 o 2 8 0 18.74 104.81 188.24 o 4 8 0 140.50 44.45 173.54 o 6 8 0 360.64 607.19 248.71 o 8 8 0 1652.23 1667.82 346.78 o 10 8 0 17.95 32.57 212.01 o 12 8 0 878.67 1043.50 320.67 o 14 8 0 392.90 461.79 288.44 o 16 8 0 636.15 796.16 324.74 o 18 8 0 33.00 -107.67 258.76 o 1 9 0 55.49 208.50 168.69 o 3 9 0 1926.52 2458.66 516.11 o 5 9 0 745.03 734.18 247.85 o 7 9 0 594.69 754.84 267.18 o 9 9 0 868.27 1042.58 296.84 o 11 9 0 2251.13 2095.27 400.77 o 13 9 0 416.25 203.60 230.40 o 15 9 0 2.44 98.99 241.30 o 4 10 0 34.38 206.92 260.74 o 6 10 0 1263.10 1764.81 593.25 o 8 10 0 661.43 1031.62 469.46 o 10 10 0 834.28 885.10 487.40 o 12 10 0 166.72 428.79 412.65 o -25 1 1 43.77 399.40 364.07 o -23 1 1 8.93 265.40 337.75 o -21 1 1 1709.71 1815.58 438.67 o -19 1 1 1564.09 1754.01 326.19 o -17 1 1 1837.24 1788.81 278.90 o -15 1 1 2822.30 2831.21 185.69 o -13 1 1 593.19 393.42 121.93 o -11 1 1 2677.80 3170.49 193.04 o -9 1 1 207.71 296.48 58.59 o -7 1 1 132.55 112.94 57.53 o -5 1 1 646.34 720.96 70.85 o -3 1 1 21765.49 22380.59 668.61 o -1 1 1 37541.65 40800.63 655.16 o 1 1 1 110.90 154.45 33.59 o 3 1 1 16580.17 17482.16 278.24 o 5 1 1 9826.15 9336.76 288.55 o 7 1 1 5337.75 5644.02 170.13 o 9 1 1 19026.37 18843.97 338.53 o 11 1 1 293.12 336.86 66.68 o 13 1 1 2159.61 1952.47 182.31 o 15 1 1 1378.87 1441.11 184.32 o 17 1 1 15.21 -79.42 160.02 o 19 1 1 7.64 57.34 152.01 o 21 1 1 184.67 525.20 339.21 o 23 1 1 426.23 688.18 367.07 o 25 1 1 68.43 172.51 354.37 o -24 2 1 409.37 721.06 384.24 o -22 2 1 564.95 635.51 344.36 o -20 2 1 463.21 590.19 326.60 o -18 2 1 2689.61 2625.06 319.42 o -16 2 1 20505.43 19840.25 509.69 o -14 2 1 572.84 646.86 187.89 o -12 2 1 9244.32 9080.10 424.03 o -10 2 1 38410.72 37024.12 1419.08 o -8 2 1 56.34 33.28 50.80 o -6 2 1 12318.86 12256.92 418.33 o -4 2 1 86156.93 96007.94 910.20 o -2 2 1 142815.95 161984.53 1889.12 o 0 2 1 14677.16 16056.20 328.05 o 2 2 1 15314.23 16111.19 293.18 o 4 2 1 109739.00 109288.23 1590.07 o 6 2 1 66.09 101.96 81.56 o 8 2 1 33678.00 34133.48 1900.52 o 10 2 1 26250.88 26110.82 589.04 o 12 2 1 7887.75 7532.45 254.82 o 14 2 1 1279.40 1399.33 225.47 o 16 2 1 3806.18 3730.58 333.38 o 18 2 1 10671.71 10514.43 503.12 o 20 2 1 2176.32 2047.84 425.50 o 22 2 1 263.78 53.89 315.88 o 24 2 1 1328.80 1781.94 620.17 o -25 3 1 5.04 120.32 348.49 o -23 3 1 828.98 796.35 226.07 o -21 3 1 369.65 799.47 352.98 o -19 3 1 9.35 13.84 197.05 o -17 3 1 526.89 633.87 219.14 o -15 3 1 3220.03 2963.58 314.81 o -13 3 1 6046.63 5516.99 660.53 o -11 3 1 3505.98 3159.79 264.57 o -9 3 1 20047.83 20493.98 502.25 o -7 3 1 318.91 490.55 125.29 o -5 3 1 22926.84 23603.68 346.38 o -3 3 1 723.77 894.91 117.20 o -1 3 1 24447.66 26888.38 517.70 o 1 3 1 10371.82 10864.80 328.72 o 3 3 1 373.86 481.82 85.51 o 5 3 1 1731.78 2105.26 170.22 o 7 3 1 32895.85 33843.99 444.41 o 9 3 1 5935.62 5798.56 290.37 o 11 3 1 2052.75 2058.85 336.70 o 13 3 1 2263.06 2196.83 261.49 o 15 3 1 30446.54 29435.82 1615.00 o 17 3 1 1562.69 1470.91 261.26 o 19 3 1 261.72 205.87 186.98 o 21 3 1 1664.39 1895.77 317.41 o 23 3 1 801.06 793.36 275.40 o -24 4 1 6.80 407.89 209.58 o -22 4 1 10.52 121.74 192.97 o -20 4 1 123.69 334.82 212.96 o -18 4 1 15.56 45.37 189.27 o -16 4 1 54.39 -126.74 159.39 o -14 4 1 1582.29 1213.78 236.44 o -12 4 1 1966.48 1613.48 246.49 o -10 4 1 10989.58 11163.82 431.58 o -8 4 1 14814.87 16654.13 659.94 o -6 4 1 4047.72 3853.90 464.43 o -4 4 1 32012.31 36418.30 937.70 o -2 4 1 2240.70 2481.17 176.65 o 0 4 1 3194.22 3405.42 233.43 o 2 4 1 5744.21 5954.40 247.16 o 4 4 1 33065.36 33505.83 1367.41 o 6 4 1 597.30 965.11 616.28 o 8 4 1 834.40 1032.71 115.40 o 10 4 1 1977.66 2011.88 240.94 o 12 4 1 134.77 247.08 163.91 o 14 4 1 6.98 61.33 162.59 o 16 4 1 3.99 -56.27 169.63 o 18 4 1 1691.98 1517.41 289.51 o 20 4 1 1503.51 1246.69 293.68 o 22 4 1 152.13 241.06 212.18 o 24 4 1 60.17 -19.91 320.12 o -23 5 1 38.83 259.02 218.64 o -21 5 1 893.87 922.13 274.67 o -19 5 1 226.26 289.27 180.13 o -17 5 1 492.33 326.79 209.96 o -15 5 1 944.25 631.10 234.20 o -13 5 1 16.48 -116.89 159.11 o -11 5 1 6907.18 6424.20 381.92 o -9 5 1 375.01 507.59 222.14 o -7 5 1 1296.96 1191.84 251.59 o -5 5 1 4385.93 4306.23 229.39 o -3 5 1 3860.90 4369.24 246.01 o -1 5 1 5286.52 5491.78 309.69 o 1 5 1 2029.71 2471.41 260.67 o 3 5 1 544.22 533.24 123.05 o 5 5 1 249.20 395.14 122.01 o 7 5 1 1304.43 1206.57 237.86 o 9 5 1 6083.59 6239.67 456.13 o 11 5 1 1208.51 1332.99 241.32 o 13 5 1 5895.90 5861.32 399.39 o 15 5 1 488.49 536.90 244.90 o 17 5 1 11.38 -122.09 172.25 o 19 5 1 512.63 809.15 268.69 o 21 5 1 0.70 176.93 225.78 o 23 5 1 95.77 16.46 228.19 o -22 6 1 122.96 243.15 228.86 o -20 6 1 41.20 14.75 165.83 o -18 6 1 962.37 963.37 267.41 o -16 6 1 1070.65 1076.89 279.43 o -14 6 1 308.17 348.14 251.00 o -12 6 1 1085.58 986.45 299.58 o -10 6 1 5159.08 5578.10 461.85 o -8 6 1 1046.47 1212.13 289.04 o -6 6 1 1048.28 1109.49 263.65 o -4 6 1 20790.16 21897.51 555.42 o -2 6 1 4640.66 4652.76 280.95 o 0 6 1 7815.36 9314.41 804.06 o 2 6 1 17203.27 18182.34 873.34 o 4 6 1 5098.96 5318.96 403.08 o 6 6 1 342.74 283.77 218.46 o 8 6 1 651.49 806.08 251.34 o 10 6 1 5066.95 5192.85 449.73 o 12 6 1 436.76 354.88 236.15 o 14 6 1 149.79 237.92 236.80 o 16 6 1 504.61 625.02 242.60 o 18 6 1 611.41 853.70 273.66 o 20 6 1 56.74 206.92 252.37 o -19 7 1 258.91 204.30 204.28 o -17 7 1 1144.59 1159.17 358.04 o -15 7 1 929.79 1070.62 333.39 o -13 7 1 2198.28 2420.31 406.75 o -11 7 1 2077.82 2169.85 369.59 o -9 7 1 411.50 544.48 252.17 o -7 7 1 5629.50 4984.02 460.82 o -5 7 1 2092.72 2351.89 363.69 o -3 7 1 3996.71 4439.84 436.57 o -1 7 1 101.82 169.55 140.20 o 1 7 1 2982.34 3475.83 411.33 o 3 7 1 988.46 858.46 246.38 o 5 7 1 437.98 344.69 231.44 o 7 7 1 5897.94 6013.33 470.42 o 9 7 1 2243.88 1941.37 356.75 o 11 7 1 264.15 112.56 220.66 o 13 7 1 324.39 565.44 286.05 o 15 7 1 1384.15 1312.81 348.85 o 17 7 1 261.07 250.32 269.75 o 19 7 1 136.25 324.58 312.06 o -18 8 1 72.88 72.62 227.01 o -16 8 1 1312.09 1250.98 415.94 o -14 8 1 204.35 128.96 250.29 o -12 8 1 756.73 629.66 284.44 o -10 8 1 755.11 916.84 287.49 o -8 8 1 1999.61 2205.51 381.42 o -6 8 1 7044.53 6288.67 515.85 o -4 8 1 115.15 98.44 180.25 o -2 8 1 8540.42 8408.93 763.99 o 0 8 1 549.80 568.30 159.02 o 2 8 1 1231.80 1188.37 287.63 o 4 8 1 3497.69 3125.18 411.73 o 6 8 1 1559.07 1155.83 295.59 o 8 8 1 3570.11 3431.94 457.41 o 10 8 1 1480.74 1430.78 343.73 o 12 8 1 725.39 673.07 283.17 o 14 8 1 119.27 205.75 261.86 o 16 8 1 111.72 168.18 256.11 o 18 8 1 308.21 267.25 316.67 o -15 9 1 4.25 -20.64 242.76 o -13 9 1 110.95 -139.46 211.77 o -11 9 1 347.14 202.41 222.43 o -9 9 1 189.94 124.78 216.91 o -7 9 1 254.23 175.42 202.13 o -5 9 1 201.19 358.95 200.09 o -3 9 1 1421.16 1756.79 336.64 o -1 9 1 59.78 101.04 166.73 o 1 9 1 507.68 529.96 194.44 o 3 9 1 1.92 143.65 201.76 o 5 9 1 10.75 164.42 200.90 o 7 9 1 232.32 255.73 209.99 o 9 9 1 77.64 201.33 230.90 o 11 9 1 694.58 821.41 297.12 o 13 9 1 67.31 298.33 243.95 o 15 9 1 5.26 -178.06 240.73 o -12 10 1 705.88 762.50 506.54 o -10 10 1 36.62 162.67 332.51 o -8 10 1 1012.07 880.91 444.34 o -6 10 1 129.33 306.79 383.34 o 2 10 1 22.15 397.70 244.60 o 4 10 1 1.40 -180.61 236.82 o 6 10 1 21.12 -155.49 300.22 o 8 10 1 753.42 895.72 392.61 o 10 10 1 25.77 45.98 205.89 o 12 10 1 30.42 206.32 378.56 o -5 11 1 276.80 943.70 480.22 o -3 11 1 14.21 300.22 368.99 o -1 11 1 19.14 132.17 268.52 o -26 0 2 55.69 -260.15 466.47 o -24 0 2 805.42 809.15 572.32 o -22 0 2 1402.46 2008.81 663.22 o -20 0 2 1316.14 1408.98 551.99 o -18 0 2 4910.17 4579.78 752.33 o -16 0 2 262.06 277.04 178.01 o -14 0 2 28447.86 26069.58 1584.50 o -12 0 2 11042.40 11022.44 392.31 o -10 0 2 18597.85 18939.87 389.32 o -8 0 2 59327.56 59720.68 633.32 o -6 0 2 47763.66 47106.86 595.65 o -4 0 2 48068.35 47626.58 455.61 o -2 0 2 971.91 843.35 205.73 o 2 0 2 46243.69 46217.58 436.57 o 4 0 2 177584.34 173512.98 1160.79 o 6 0 2 61872.42 60226.62 708.08 o 8 0 2 47785.95 44633.37 684.75 o 10 0 2 20024.79 20560.55 521.49 o 12 0 2 2907.56 2865.80 252.97 o 14 0 2 12425.45 10433.37 462.28 o 16 0 2 3573.43 3432.74 342.68 o 18 0 2 2204.47 2509.37 604.62 o 20 0 2 4062.67 4818.39 819.31 o 22 0 2 167.44 377.36 467.07 o 24 0 2 349.58 324.14 491.59 o -25 1 2 1891.72 2353.62 541.15 o -23 1 2 195.38 492.39 363.56 o -21 1 2 119.13 475.76 326.88 o -19 1 2 10098.02 9176.73 484.56 o -17 1 2 4151.66 3831.22 345.47 o -15 1 2 57.27 77.87 90.33 o -13 1 2 14252.04 13726.92 451.31 o -11 1 2 36384.93 38034.61 394.09 o -9 1 2 4281.23 3884.71 202.80 o -7 1 2 3088.75 2945.17 266.31 o -5 1 2 9391.94 8992.67 222.15 o -3 1 2 210.37 296.98 40.72 o -1 1 2 165.71 229.06 32.19 o 1 1 2 6450.96 6440.24 165.62 o 3 1 2 3513.77 3185.21 163.67 o 5 1 2 15894.27 14589.54 224.98 o 7 1 2 8521.57 7954.66 196.98 o 9 1 2 1279.29 1150.64 117.68 o 11 1 2 21916.95 21551.35 402.62 o 13 1 2 16521.09 15886.44 383.48 o 15 1 2 98.91 145.11 150.96 o 17 1 2 2815.38 2656.22 309.81 o 19 1 2 3332.70 3286.97 348.32 o 21 1 2 132.19 236.09 290.03 o 23 1 2 334.28 107.03 327.75 o 25 1 2 10.63 100.68 341.75 o -24 2 2 6.61 82.94 328.66 o -22 2 2 12.66 -110.61 290.72 o -20 2 2 32.34 90.39 171.69 o -18 2 2 325.74 338.81 191.03 o -16 2 2 248.38 207.57 138.10 o -14 2 2 1636.25 1461.69 185.83 o -12 2 2 316.02 232.25 100.55 o -10 2 2 4.85 194.59 80.12 o -8 2 2 5258.19 5626.81 188.21 o -6 2 2 2894.88 3142.53 112.19 o -4 2 2 39586.18 40716.59 382.23 o -2 2 2 22535.72 23434.68 327.47 o 0 2 2 50544.18 54166.01 635.69 o 2 2 2 11316.61 10933.34 306.87 o 4 2 2 43799.15 43969.33 2554.93 o 6 2 2 6228.29 6045.58 135.43 o 8 2 2 925.96 1076.71 95.10 o 10 2 2 764.16 770.97 115.64 o 12 2 2 1800.19 1872.22 166.55 o 14 2 2 63.42 37.93 147.85 o 16 2 2 71.44 31.64 151.57 o 18 2 2 702.09 708.61 212.55 o 20 2 2 63.23 144.86 174.51 o 22 2 2 70.90 327.26 335.14 o 24 2 2 153.98 518.59 394.31 o -25 3 2 2.59 202.31 358.35 o -23 3 2 985.04 1430.67 291.18 o -21 3 2 776.67 757.89 238.98 o -19 3 2 5048.54 5394.79 522.39 o -17 3 2 754.78 1090.68 250.88 o -15 3 2 433.43 269.58 177.12 o -13 3 2 32.07 -22.17 149.02 o -11 3 2 56.83 -99.01 114.14 o -9 3 2 532.84 558.19 148.14 o -7 3 2 3506.01 3674.20 224.54 o -5 3 2 1765.42 1753.95 121.32 o -3 3 2 2718.25 2944.29 152.93 o -1 3 2 10654.24 10394.46 273.37 o 1 3 2 451.43 501.71 107.79 o 3 3 2 13948.41 14422.87 669.50 o 5 3 2 12941.33 11902.09 594.72 o 7 3 2 10383.50 10789.00 254.95 o 9 3 2 10324.80 10459.56 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