#------------------------------------------------------------------------------ #$Date: 2021-07-01 12:32:56 +0300 (Thu, 01 Jul 2021) $ #$Revision: 266871 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/38/1563855.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1563855 _cell_angle_alpha 90.000 _cell_angle_beta 101.707 _cell_angle_gamma 90.000 _cell_length_a 18.9200 _cell_length_b 15.4640 _cell_length_c 19.3880 _exptl_crystal_F_000 2744.00 _reflns_d_resolution_high 0.7676 _cod_data_source_file 4.fcf _cod_data_source_block 1_pl _shelx_title ' 1 in Cc #9 New: I2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 610.95 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, -y+1/2, z' 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 4 0 0 7124.97 6326.01 477.72 o 6 0 0 60202.95 57842.20 1175.10 o 8 0 0 71410.73 68704.37 1226.71 o 10 0 0 12327.25 12649.58 903.80 o 12 0 0 73768.17 79765.56 3575.88 o 14 0 0 46.33 -267.24 267.24 o 16 0 0 13789.11 12365.82 1228.44 o 18 0 0 8806.08 9555.38 1536.71 o 20 0 0 2056.37 2170.53 1329.63 o 22 0 0 2422.80 3252.55 923.48 o 24 0 0 4505.72 3902.58 903.45 o 3 1 0 84974.74 82795.98 910.19 o 5 1 0 38.50 89.49 96.18 o 7 1 0 12291.41 12774.06 402.22 o 9 1 0 17516.62 16847.35 533.78 o 11 1 0 941.88 1308.47 174.22 o 13 1 0 1931.17 1780.31 201.86 o 15 1 0 11306.17 11145.53 763.87 o 17 1 0 1758.00 1654.45 308.84 o 19 1 0 440.42 87.23 456.01 o 21 1 0 2999.64 2875.83 491.67 o 23 1 0 320.28 380.34 222.97 o 2 2 0 17208.88 17225.01 343.91 o 4 2 0 19609.63 18867.27 431.06 o 6 2 0 9038.30 8381.24 331.64 o 8 2 0 2871.98 2675.66 280.87 o 10 2 0 3088.60 3056.37 214.06 o 12 2 0 38277.66 38408.85 954.28 o 14 2 0 732.25 853.08 285.52 o 16 2 0 12486.35 11886.44 1038.74 o 18 2 0 282.22 537.65 188.91 o 20 2 0 174.65 706.37 395.45 o 22 2 0 793.68 637.70 247.87 o 1 3 0 65237.91 60187.81 771.90 o 3 3 0 44207.41 38878.90 817.48 o 5 3 0 1536.99 1986.26 196.55 o 7 3 0 30519.12 30381.84 507.70 o 9 3 0 96557.45 98260.77 1753.87 o 11 3 0 4112.62 5096.06 336.74 o 13 3 0 13500.98 13855.59 737.10 o 15 3 0 35233.41 34351.14 1502.66 o 17 3 0 3880.11 4238.18 654.42 o 19 3 0 8252.21 8671.10 945.69 o 21 3 0 5157.91 5541.78 739.90 o 23 3 0 537.14 458.77 583.24 o 0 4 0 159475.67 151268.52 2994.23 o 2 4 0 31539.38 29995.15 449.76 o 4 4 0 187.12 145.25 107.27 o 6 4 0 121488.46 121501.73 2081.80 o 8 4 0 27328.86 29230.64 802.10 o 10 4 0 15415.66 15105.25 721.73 o 12 4 0 5734.14 6409.70 402.25 o 14 4 0 20254.49 19925.03 1138.07 o 16 4 0 3763.84 3885.46 489.05 o 18 4 0 5591.74 6261.09 691.85 o 20 4 0 151.07 205.70 153.92 o 22 4 0 1877.42 1972.81 550.27 o 1 5 0 40826.26 39464.37 598.46 o 3 5 0 75850.88 73510.45 1278.21 o 5 5 0 3015.23 3113.66 164.04 o 7 5 0 40.47 79.52 99.39 o 9 5 0 5896.20 5755.18 502.94 o 11 5 0 110.01 609.92 183.55 o 13 5 0 71.30 416.42 322.54 o 15 5 0 531.28 473.73 172.95 o 17 5 0 335.17 392.69 200.13 o 19 5 0 1375.54 1258.93 379.74 o 21 5 0 1541.38 1525.74 512.48 o 23 5 0 135.06 -553.44 553.44 o 0 6 0 31802.55 27765.87 775.82 o 2 6 0 1054.75 1311.74 205.92 o 4 6 0 2285.46 2192.54 156.66 o 6 6 0 140150.34 136258.31 1515.17 o 8 6 0 2819.89 2977.97 239.28 o 10 6 0 14444.48 15579.44 696.41 o 12 6 0 15268.22 14298.78 736.11 o 14 6 0 3318.32 3913.77 456.10 o 16 6 0 6490.06 7690.46 793.28 o 18 6 0 20121.73 19236.84 1598.56 o 20 6 0 493.13 622.02 479.75 o 22 6 0 3542.15 2972.23 773.03 o 1 7 0 24118.36 23888.91 681.85 o 3 7 0 3066.95 2677.96 177.82 o 5 7 0 5628.61 5249.64 339.89 o 7 7 0 30327.92 30095.21 782.28 o 9 7 0 15286.04 15174.79 632.38 o 11 7 0 6649.74 6794.85 490.41 o 13 7 0 4349.38 4498.46 466.52 o 15 7 0 9848.54 10687.84 902.77 o 17 7 0 3462.79 3949.20 463.09 o 19 7 0 1382.16 1327.77 320.66 o 21 7 0 2428.72 3339.64 547.20 o 0 8 0 1592.16 1851.45 223.70 o 2 8 0 202.88 -77.97 122.35 o 4 8 0 1609.63 1433.78 169.81 o 6 8 0 34606.92 34394.60 1040.41 o 8 8 0 14298.88 14133.85 456.07 o 10 8 0 1818.37 1859.96 322.38 o 12 8 0 869.39 1020.17 195.16 o 14 8 0 228.53 139.00 382.06 o 16 8 0 19.11 -140.58 233.91 o 18 8 0 1454.23 1120.81 246.86 o 20 8 0 346.99 447.03 417.40 o 22 8 0 104.83 1061.15 428.01 o 1 9 0 36878.55 35316.06 717.50 o 3 9 0 71453.55 71162.09 1153.19 o 5 9 0 3486.30 3932.24 390.31 o 7 9 0 18422.29 18876.23 823.49 o 9 9 0 37109.79 37637.24 1308.91 o 11 9 0 4296.60 4422.95 461.94 o 13 9 0 4186.77 4267.92 511.17 o 15 9 0 10912.29 12572.34 883.93 o 17 9 0 537.66 1050.74 371.36 o 19 9 0 1776.19 878.72 334.79 o 21 9 0 2287.21 2283.06 584.90 o 0 10 0 53595.36 52927.54 1806.56 o 2 10 0 22.28 -95.14 128.77 o 4 10 0 25448.62 25981.19 752.38 o 6 10 0 4272.21 4731.54 340.88 o 8 10 0 16029.09 15480.19 833.52 o 10 10 0 1774.26 1886.34 356.32 o 12 10 0 21429.66 24892.21 1551.78 o 14 10 0 99.35 204.11 310.18 o 16 10 0 3130.96 4861.75 580.62 o 18 10 0 1881.14 1427.01 389.17 o 20 10 0 1342.67 1374.77 482.07 o 1 11 0 7867.90 7926.45 534.20 o 3 11 0 3540.71 3523.25 342.47 o 5 11 0 293.80 651.81 124.75 o 7 11 0 3.32 -15.04 97.67 o 9 11 0 315.59 965.22 245.34 o 11 11 0 483.52 1236.33 269.59 o 13 11 0 737.23 617.66 231.00 o 15 11 0 2184.83 2448.81 454.85 o 17 11 0 827.08 1949.10 492.92 o 19 11 0 8.90 1013.76 379.58 o 0 12 0 72941.90 74635.77 4059.59 o 2 12 0 84.62 120.60 137.78 o 4 12 0 17927.67 18010.75 1000.43 o 6 12 0 5096.45 5181.01 504.81 o 8 12 0 4411.62 5170.34 530.68 o 10 12 0 7292.67 7533.46 808.53 o 12 12 0 24193.48 26755.85 1911.72 o 14 12 0 9.26 422.43 290.34 o 16 12 0 3507.72 3734.08 618.05 o 18 12 0 2896.29 2745.77 511.61 o 1 13 0 10452.33 10987.25 644.43 o 3 13 0 14194.11 13826.20 992.43 o 5 13 0 7944.54 8059.14 658.78 o 7 13 0 11934.79 12704.56 867.89 o 9 13 0 6488.74 6673.86 804.79 o 11 13 0 7452.17 8131.78 850.25 o 13 13 0 6650.96 6563.33 728.24 o 15 13 0 3677.28 3677.06 555.38 o 17 13 0 3123.45 3950.80 649.78 o 0 14 0 14797.40 13274.50 1210.16 o 2 14 0 2620.23 2695.01 340.59 o 4 14 0 86.00 239.70 266.09 o 6 14 0 561.61 635.99 179.21 o 8 14 0 358.63 1005.21 300.20 o 10 14 0 1579.86 1445.81 381.22 o 12 14 0 2121.79 3695.18 595.80 o 14 14 0 3925.20 4595.87 673.47 o 16 14 0 0.80 163.71 473.47 o 1 15 0 3446.69 3444.64 405.86 o 3 15 0 8858.86 8705.08 865.87 o 5 15 0 600.19 853.67 353.51 o 7 15 0 2372.29 2799.37 359.77 o 9 15 0 13648.70 14889.07 1357.05 o 11 15 0 753.18 1041.89 289.05 o 13 15 0 995.17 193.73 475.25 o 15 15 0 2053.45 2871.93 613.06 o 0 16 0 3443.15 4031.36 595.31 o 2 16 0 12395.67 11636.73 934.40 o 4 16 0 2541.66 2826.56 428.05 o 6 16 0 6100.40 6350.42 573.04 o 8 16 0 3455.31 4125.89 612.96 o 10 16 0 6948.44 7462.96 784.05 o 12 16 0 2608.10 2709.14 486.67 o 14 16 0 3582.04 3929.23 593.45 o 1 17 0 3282.84 2687.50 402.02 o 3 17 0 134.63 474.93 178.02 o 5 17 0 3264.35 3589.27 545.23 o 7 17 0 368.12 238.77 494.56 o 9 17 0 577.29 1256.87 344.72 o 11 17 0 2702.92 3575.47 604.87 o 0 18 0 3924.28 3744.17 710.25 o 2 18 0 796.83 542.79 242.52 o 4 18 0 17.95 716.97 269.76 o 6 18 0 11047.32 9712.72 1127.04 o 8 18 0 353.40 32.67 488.67 o 10 18 0 905.18 1156.93 357.00 o 1 19 0 2831.51 2647.79 515.92 o 3 19 0 2631.73 1995.43 579.25 o 5 19 0 4809.08 3801.96 634.63 o 7 19 0 2414.05 2019.71 443.24 o 0 20 0 539.06 420.90 596.20 o 2 20 0 1713.69 1483.31 396.20 o -24 1 1 436.65 519.85 303.23 o -22 1 1 6375.64 5915.78 696.74 o -20 1 1 4792.80 5177.85 666.32 o -18 1 1 4036.21 4155.16 472.35 o -16 1 1 7233.16 8071.88 737.94 o -14 1 1 34383.75 35197.49 986.39 o -12 1 1 1837.32 1701.47 202.74 o -10 1 1 40172.80 36134.38 729.84 o -8 1 1 7687.73 8035.14 427.14 o -6 1 1 641.33 740.85 122.71 o -4 1 1 5894.74 5050.00 228.28 o 4 1 1 4158.78 4300.19 205.62 o 6 1 1 59796.59 57993.70 828.49 o 8 1 1 21218.75 19092.75 651.22 o 10 1 1 18763.41 18716.36 524.93 o 12 1 1 162.02 346.12 217.72 o 14 1 1 71479.01 73613.38 2570.28 o 16 1 1 2287.20 1849.08 294.24 o 18 1 1 3257.51 2310.41 364.18 o 20 1 1 4447.00 4937.08 782.29 o 22 1 1 800.02 443.88 351.15 o -23 2 1 3989.54 4200.67 606.62 o -21 2 1 677.22 1024.01 315.42 o -19 2 1 5841.79 5900.93 589.93 o -17 2 1 10567.77 10896.36 938.30 o -15 2 1 115.55 285.68 225.20 o -13 2 1 27322.91 27505.86 1032.75 o -11 2 1 14744.19 13638.74 655.15 o -9 2 1 10343.99 11341.52 473.32 o -7 2 1 116503.99 112246.08 1171.66 o -5 2 1 77024.00 74820.22 1159.20 o -3 2 1 21371.05 20419.15 422.65 o 1 2 1 11534.34 11387.02 218.42 o 3 2 1 36998.42 36685.78 477.79 o 5 2 1 69409.29 69688.41 748.14 o 7 2 1 9284.14 9355.34 445.88 o 9 2 1 816.32 1206.95 170.00 o 11 2 1 31028.90 32175.36 935.49 o 13 2 1 2372.59 2363.01 260.19 o 15 2 1 7015.46 7826.11 888.25 o 17 2 1 24087.05 24226.66 1663.61 o 19 2 1 1615.93 1461.64 277.21 o 21 2 1 1513.92 2120.91 553.23 o 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