#------------------------------------------------------------------------------ #$Date: 2021-07-01 12:25:55 +0300 (Thu, 01 Jul 2021) $ #$Revision: 266868 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/38/1563852.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_1563852 _cell_angle_alpha 90.000 _cell_angle_beta 101.681 _cell_angle_gamma 90.000 _cell_length_a 18.9710 _cell_length_b 15.5933 _cell_length_c 19.5490 _exptl_crystal_F_000 2732.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file 1.fcf _cod_data_source_block 1 _shelx_title ' q in C2/c New: I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 565.10 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 4 0 0 4561.79 3198.48 201.21 o 6 0 0 42707.70 43620.86 1122.01 o 8 0 0 35793.64 36344.07 995.85 o 10 0 0 4595.94 5767.29 280.24 o 12 0 0 21233.99 24036.29 1196.52 o 14 0 0 15.10 65.08 84.89 o 16 0 0 1061.62 83.64 70.80 o 18 0 0 513.77 5.33 39.50 o 20 0 0 21.33 29.58 29.35 o 22 0 0 24.74 -4.18 13.69 o 3 1 0 75934.86 76094.71 994.34 o 5 1 0 164.62 151.83 35.44 o 7 1 0 7093.77 7253.67 337.16 o 9 1 0 7059.62 7807.57 265.89 o 11 1 0 116.26 219.38 67.69 o 13 1 0 345.25 347.31 62.02 o 17 1 0 114.05 32.43 142.93 o 19 1 0 4.45 8.42 20.19 o 21 1 0 53.37 8.16 14.46 o 2 2 0 17601.02 16779.35 598.65 o 4 2 0 14419.67 13575.87 501.32 o 6 2 0 5466.62 6305.35 312.82 o 8 2 0 1119.97 859.26 155.39 o 10 2 0 1060.01 1131.56 102.83 o 12 2 0 10852.77 12320.20 367.64 o 14 2 0 167.24 48.67 42.53 o 16 2 0 1156.14 453.25 928.43 o 18 2 0 25.64 22.74 26.75 o 20 2 0 2.57 -9.29 20.78 o 1 3 0 54587.77 47019.24 2752.36 o 3 3 0 34467.07 31323.98 1158.73 o 5 3 0 301.35 220.47 37.27 o 7 3 0 17701.48 18281.95 436.81 o 9 3 0 42526.89 47902.66 867.81 o 11 3 0 726.71 1318.27 139.75 o 13 3 0 2644.39 3203.03 161.37 o 17 3 0 275.55 27.22 25.87 o 19 3 0 310.90 22.51 29.05 o 21 3 0 84.40 -10.47 11.01 o 0 4 0 140476.86 144593.92 6350.85 o 2 4 0 24549.34 21184.82 1036.55 o 4 4 0 20.42 251.35 45.90 o 6 4 0 81317.54 84029.70 3755.90 o 8 4 0 14128.94 16331.33 422.78 o 10 4 0 4866.31 5408.78 241.96 o 12 4 0 1558.44 1847.14 130.82 o 16 4 0 406.27 92.62 268.79 o 18 4 0 345.88 54.51 280.09 o 20 4 0 1.12 23.97 19.62 o 1 5 0 32214.13 31133.98 1151.65 o 3 5 0 60489.62 57415.00 2608.52 o 5 5 0 2357.10 2721.34 219.33 o 7 5 0 36.73 82.30 40.27 o 9 5 0 2398.82 2514.11 213.58 o 11 5 0 59.06 52.28 23.79 o 13 5 0 13.72 56.86 34.32 o 15 5 0 64.20 34.59 47.31 o 17 5 0 31.35 8.45 22.19 o 19 5 0 77.58 -2.62 14.75 o 21 5 0 24.68 -0.82 9.41 o 0 6 0 22446.12 21883.74 615.22 o 2 6 0 311.53 307.39 38.22 o 4 6 0 1300.49 1544.51 209.84 o 6 6 0 80211.18 84282.13 3452.10 o 8 6 0 766.15 957.80 106.50 o 10 6 0 3640.18 4200.36 177.50 o 12 6 0 3122.93 3843.15 170.21 o 14 6 0 300.29 413.35 125.69 o 16 6 0 577.80 157.97 332.75 o 20 6 0 1.91 7.24 8.44 o 1 7 0 15635.95 14761.82 386.11 o 3 7 0 1768.59 1768.84 203.89 o 5 7 0 3046.12 3253.11 171.36 o 7 7 0 15030.82 15503.28 847.24 o 9 7 0 5278.24 5776.52 244.34 o 11 7 0 1365.26 1683.44 176.44 o 13 7 0 597.88 881.09 198.10 o 15 7 0 886.57 374.52 480.83 o 17 7 0 231.26 -13.25 184.51 o 19 7 0 27.68 9.77 16.15 o 0 8 0 1263.46 1339.38 220.89 o 2 8 0 27.25 42.46 33.91 o 4 8 0 1043.92 869.95 94.47 o 6 8 0 16217.98 16373.90 711.94 o 8 8 0 6161.86 6285.48 272.14 o 10 8 0 391.33 367.92 69.77 o 12 8 0 118.42 151.13 54.33 o 14 8 0 98.63 24.88 23.85 o 16 8 0 2.05 41.81 25.11 o 18 8 0 62.10 2.68 12.36 o 1 9 0 20242.18 18892.45 584.03 o 3 9 0 38582.86 37123.09 2015.42 o 5 9 0 949.51 1017.09 101.33 o 7 9 0 6994.57 6919.43 282.31 o 9 9 0 11148.87 12916.44 438.36 o 11 9 0 586.32 751.81 222.57 o 13 9 0 492.38 483.05 197.85 o 15 9 0 784.92 158.47 553.63 o 17 9 0 16.65 1.76 17.58 o 19 9 0 48.56 4.63 7.82 o 0 10 0 28446.58 26391.10 1261.65 o 2 10 0 15.70 18.13 32.05 o 4 10 0 11212.13 10681.77 435.29 o 6 10 0 1576.90 1584.95 199.12 o 8 10 0 4202.51 4432.56 208.00 o 10 10 0 369.39 445.10 133.28 o 12 10 0 3026.75 4232.19 155.37 o 14 10 0 1.80 5.69 13.13 o 16 10 0 151.29 27.77 28.11 o 18 10 0 63.25 -4.26 14.27 o 1 11 0 4068.78 4047.96 258.66 o 3 11 0 1316.50 1349.67 136.60 o 5 11 0 87.85 77.45 51.86 o 7 11 0 12.38 -2.58 31.19 o 9 11 0 63.52 46.39 24.15 o 11 11 0 91.23 152.10 50.12 o 13 11 0 80.16 86.90 31.48 o 15 11 0 139.93 52.81 59.04 o 17 11 0 47.22 14.02 29.01 o 0 12 0 29000.21 26946.50 1801.40 o 2 12 0 104.02 75.91 43.61 o 4 12 0 5193.85 5329.26 206.66 o 6 12 0 1309.03 1483.89 228.25 o 8 12 0 837.44 894.96 267.72 o 10 12 0 1443.09 1373.72 178.79 o 12 12 0 2763.72 3437.57 174.62 o 14 12 0 20.89 12.15 14.24 o 16 12 0 129.49 4.49 8.85 o 1 13 0 3041.67 3124.30 519.96 o 3 13 0 4390.70 3877.95 217.27 o 5 13 0 1984.49 1860.86 211.70 o 7 13 0 2624.78 2841.08 268.44 o 9 13 0 1074.85 980.34 124.18 o 11 13 0 971.23 1077.60 118.86 o 13 13 0 547.78 639.25 58.14 o 15 13 0 213.03 211.10 35.06 o 0 14 0 4684.14 4206.86 493.11 o 2 14 0 680.92 622.49 153.87 o 4 14 0 7.71 15.20 16.52 o 6 14 0 150.78 147.52 38.20 o 8 14 0 119.49 125.70 26.12 o 10 14 0 142.95 214.87 65.10 o 12 14 0 171.45 203.19 66.25 o 14 14 0 244.77 329.50 48.51 o 1 15 0 801.24 600.96 191.65 o 3 15 0 2165.77 1693.98 283.48 o 5 15 0 53.02 72.65 22.82 o 7 15 0 349.97 296.61 76.77 o 9 15 0 1742.12 1746.49 158.60 o 11 15 0 47.93 25.99 14.20 o 13 15 0 44.19 55.18 21.51 o 0 16 0 869.30 917.82 255.05 o 2 16 0 2402.88 2452.68 234.83 o 4 16 0 510.17 437.55 105.24 o 6 16 0 925.36 930.01 289.81 o 8 16 0 398.03 355.21 51.84 o 10 16 0 557.50 521.03 72.50 o 1 17 0 694.47 612.46 66.45 o 3 17 0 13.88 41.03 27.08 o 5 17 0 553.30 523.18 56.90 o 7 17 0 39.95 92.24 26.73 o 0 18 0 615.84 492.91 101.76 o 2 18 0 42.29 53.46 24.99 o 4 18 0 0.00 25.99 16.12 o -22 1 1 103.88 -9.06 9.78 o -20 1 1 229.04 4.61 20.07 o -18 1 1 245.81 85.21 164.87 o -16 1 1 699.78 10.44 40.19 o -14 1 1 6588.61 8772.33 265.36 o -12 1 1 988.51 771.68 90.10 o -10 1 1 15590.98 14963.12 380.82 o -8 1 1 4471.32 5347.90 207.61 o -6 1 1 126.03 158.50 43.63 o -4 1 1 3555.71 3822.56 201.25 o 4 1 1 5267.83 5288.61 367.91 o 6 1 1 38562.57 36874.71 818.02 o 8 1 1 9794.51 10641.90 343.90 o 10 1 1 5805.75 6657.04 268.20 o 12 1 1 48.38 -12.06 56.65 o 14 1 1 10316.45 15483.18 1306.54 o 16 1 1 190.02 10.52 32.72 o 18 1 1 100.57 31.21 26.70 o 20 1 1 101.80 27.14 20.32 o -21 2 1 6.47 -7.14 12.60 o -19 2 1 236.67 14.26 18.84 o -17 2 1 810.58 4.11 41.11 o -15 2 1 71.87 2.60 34.27 o -13 2 1 5903.13 7473.62 258.92 o -11 2 1 4684.00 5258.31 165.81 o -9 2 1 4149.31 4649.70 172.60 o -7 2 1 74041.95 77254.16 1043.11 o -5 2 1 60571.25 58953.24 1597.39 o -3 2 1 23987.39 24966.55 1236.60 o 1 2 1 7941.36 7583.93 211.74 o 3 2 1 29159.66 29095.25 700.68 o 5 2 1 50649.09 52689.02 1604.68 o 7 2 1 3785.26 4116.11 227.38 o 9 2 1 778.35 814.13 81.28 o 11 2 1 8772.95 10611.30 334.65 o 13 2 1 209.63 122.72 201.37 o 15 2 1 650.00 142.45 442.66 o 19 2 1 23.25 -6.78 70.92 o 21 2 1 14.27 12.35 11.97 o -20 3 1 27.15 15.59 18.45 o -18 3 1 0.29 9.88 26.16 o -16 3 1 15.82 -31.67 34.19 o -14 3 1 497.83 153.48 112.17 o -12 3 1 321.52 397.02 57.90 o -10 3 1 1283.14 1013.18 115.87 o -8 3 1 8862.99 9112.05 294.48 o -6 3 1 17592.91 16543.00 482.83 o -4 3 1 33044.67 30126.37 1199.74 o -2 3 1 3106.73 2562.49 234.06 o 0 3 1 21052.39 18650.78 433.33 o 2 3 1 34548.14 32732.89 1350.46 o 4 3 1 22108.52 19996.71 504.95 o 6 3 1 8980.05 10050.11 369.59 o 8 3 1 32494.57 34017.86 615.81 o 10 3 1 18.36 14.88 33.61 o 12 3 1 141.86 135.05 44.38 o 14 3 1 346.13 29.53 134.64 o 16 3 1 62.38 37.42 29.87 o 18 3 1 41.82 14.39 19.61 o 20 3 1 26.91 -0.08 10.17 o -21 4 1 30.66 -2.70 11.12 o -19 4 1 453.42 5.31 31.22 o -15 4 1 48.19 43.77 39.47 o -13 4 1 4535.67 5446.34 233.10 o -11 4 1 6898.90 7752.68 212.29 o -9 4 1 1102.58 1419.54 120.18 o -7 4 1 11606.31 11539.41 515.61 o -5 4 1 9493.91 9782.09 428.27 o -3 4 1 135.60 147.72 37.15 o -1 4 1 228983.98 233145.59 7205.15 o 1 4 1 4745.81 5317.91 347.05 o 3 4 1 2908.23 2627.66 199.91 o 5 4 1 30318.54 29953.30 948.06 o 7 4 1 123.36 167.87 59.03 o 9 4 1 608.42 819.26 94.97 o 11 4 1 14443.39 17115.22 503.80 o 13 4 1 554.07 167.41 338.58 o 15 4 1 156.70 15.38 157.23 o 17 4 1 770.40 404.99 521.16 o 19 4 1 42.97 10.99 18.69 o 21 4 1 24.30 -1.13 9.58 o -20 5 1 317.29 26.04 19.29 o -18 5 1 174.98 -17.38 21.94 o -16 5 1 1085.38 57.07 75.89 o -14 5 1 1766.33 2105.45 107.61 o -12 5 1 4436.92 5187.33 214.58 o -10 5 1 3527.03 3379.59 142.25 o -8 5 1 66180.88 69999.64 3096.31 o -6 5 1 649.03 446.80 80.69 o -4 5 1 47623.11 42969.00 2087.39 o -2 5 1 18323.12 18882.97 762.26 o 0 5 1 43257.11 37992.39 952.87 o 2 5 1 29768.42 28233.14 1338.96 o 4 5 1 29454.47 26898.55 1067.86 o 6 5 1 53.58 -9.73 37.96 o 8 5 1 42386.97 47197.79 1783.42 o 10 5 1 587.15 759.86 83.57 o 12 5 1 1498.88 1990.59 172.76 o 14 5 1 1385.72 2020.60 348.91 o 16 5 1 439.51 124.25 283.66 o 18 5 1 133.51 8.45 24.06 o 20 5 1 287.82 20.04 17.79 o -21 6 1 9.51 8.01 11.33 o -19 6 1 2.38 -0.59 18.91 o -17 6 1 5.23 0.90 14.21 o -15 6 1 287.10 98.83 185.12 o -13 6 1 303.62 241.87 84.73 o -11 6 1 1078.66 1119.33 109.48 o -9 6 1 11915.04 12549.30 539.72 o -7 6 1 416.54 269.87 46.88 o -5 6 1 28.98 -30.29 56.69 o -3 6 1 3699.11 3769.59 253.62 o -1 6 1 6.14 96.14 39.22 o 1 6 1 20403.64 19637.44 727.49 o 3 6 1 6390.12 6369.55 220.54 o 5 6 1 3809.44 3587.45 310.01 o 7 6 1 1687.10 1707.65 139.33 o 9 6 1 1885.80 2236.72 183.44 o 11 6 1 16.23 18.91 22.08 o 13 6 1 27.72 27.35 15.01 o 15 6 1 219.76 45.59 210.64 o 17 6 1 70.29 40.43 24.68 o 19 6 1 5.84 6.66 11.94 o -20 7 1 103.52 -5.84 12.04 o -18 7 1 54.08 17.42 18.38 o -16 7 1 462.78 179.21 484.39 o -14 7 1 356.02 149.21 180.21 o -12 7 1 301.46 368.21 129.86 o -10 7 1 2550.98 2568.33 175.02 o -8 7 1 26550.16 28956.93 1199.47 o -6 7 1 2070.94 1963.28 227.94 o -4 7 1 88323.74 84367.53 3780.65 o -2 7 1 28724.65 29166.36 774.79 o 0 7 1 3710.25 4227.49 186.78 o 2 7 1 20932.70 20772.05 957.40 o 4 7 1 33517.62 28848.04 1996.97 o 6 7 1 5457.83 5078.05 227.44 o 8 7 1 19212.23 20028.07 581.59 o 10 7 1 0.53 38.42 39.34 o 12 7 1 55.30 82.40 33.08 o 14 7 1 518.45 413.62 362.70 o 16 7 1 76.91 -14.34 34.00 o 18 7 1 46.03 -0.42 15.69 o 20 7 1 97.97 12.75 8.99 o -19 8 1 203.30 15.46 13.57 o -17 8 1 294.60 100.83 240.34 o -15 8 1 107.53 127.44 55.30 o -13 8 1 5566.61 6849.92 229.38 o -11 8 1 6373.24 7201.40 368.61 o -9 8 1 1265.44 1708.58 168.85 o -7 8 1 9483.82 10025.01 481.16 o -5 8 1 23923.04 23730.88 1238.47 o -3 8 1 164.72 260.17 50.06 o -1 8 1 109871.02 110043.86 2565.58 o 1 8 1 6020.50 5816.56 235.11 o 3 8 1 1496.38 1532.34 159.61 o 5 8 1 39197.40 38784.55 1684.04 o 7 8 1 13987.02 15276.16 464.02 o 9 8 1 3127.12 3501.32 726.25 o 11 8 1 7988.31 9202.02 451.92 o 13 8 1 858.32 1436.40 149.21 o 15 8 1 52.50 81.56 72.97 o 17 8 1 447.89 33.18 39.88 o 19 8 1 27.34 -3.77 11.17 o -18 9 1 51.51 0.27 10.68 o -16 9 1 23.92 45.85 22.55 o -14 9 1 603.97 179.28 237.13 o -12 9 1 1328.22 1499.29 184.52 o -10 9 1 1646.02 2080.49 293.37 o -8 9 1 67.20 103.80 47.93 o -6 9 1 15288.31 15182.22 749.77 o -4 9 1 101.03 76.35 47.71 o -2 9 1 8029.48 7642.65 339.00 o 0 9 1 592.33 563.91 52.41 o 2 9 1 16752.51 15642.66 606.81 o 4 9 1 682.86 781.49 85.37 o 6 9 1 12237.10 12662.98 482.52 o 8 9 1 108.23 176.55 46.59 o 10 9 1 2571.77 3151.05 240.19 o 12 9 1 892.47 1127.98 1142.44 o 14 9 1 365.61 502.40 97.16 o 16 9 1 198.97 241.82 89.02 o 18 9 1 7.26 11.32 12.69 o -17 10 1 228.19 1.66 11.64 o -15 10 1 131.61 41.29 29.83 o -13 10 1 849.20 111.32 549.85 o -11 10 1 1406.23 1645.39 216.13 o -9 10 1 489.51 470.75 144.79 o -7 10 1 6381.52 6505.05 286.57 o -5 10 1 1192.45 994.92 122.27 o -3 10 1 3434.29 3101.94 145.29 o -1 10 1 18950.62 18601.52 504.71 o 1 10 1 1178.66 1095.53 104.06 o 3 10 1 66.57 56.95 33.56 o 5 10 1 11802.82 11937.42 580.04 o 7 10 1 848.87 874.93 125.31 o 9 10 1 501.85 585.87 140.05 o 11 10 1 2671.12 3304.59 193.28 o 13 10 1 0.90 14.78 16.66 o 15 10 1 33.61 12.49 13.48 o 17 10 1 256.53 24.07 18.71 o -16 11 1 114.14 22.04 98.69 o -14 11 1 1108.17 150.14 773.97 o -12 11 1 270.21 279.54 111.89 o -10 11 1 9939.73 10082.91 743.18 o -8 11 1 1342.55 1395.43 302.28 o -6 11 1 1337.69 1522.17 162.12 o -4 11 1 6263.71 5884.19 228.94 o -2 11 1 12732.22 12159.98 354.02 o 0 11 1 49.27 33.15 33.41 o 2 11 1 30633.03 28790.48 999.61 o 4 11 1 9160.02 8873.15 309.15 o 6 11 1 3574.16 3645.95 220.09 o 8 11 1 789.91 895.89 160.21 o 10 11 1 5075.23 6238.61 198.65 o 12 11 1 224.59 364.08 270.82 o 14 11 1 916.02 387.14 438.52 o 16 11 1 52.43 22.13 22.97 o -17 12 1 30.77 8.87 12.21 o -15 12 1 212.38 264.08 44.93 o -13 12 1 312.26 297.15 143.40 o -11 12 1 54.43 102.47 19.17 o -9 12 1 685.65 780.72 202.30 o -7 12 1 1715.12 1611.65 243.25 o -5 12 1 1206.66 1280.83 239.74 o -3 12 1 5765.83 5607.07 304.02 o -1 12 1 1898.75 1532.18 134.45 o 1 12 1 1660.89 1642.99 159.43 o 3 12 1 11524.46 11400.46 420.04 o 5 12 1 930.16 833.11 149.08 o 7 12 1 3530.07 3631.24 153.77 o 9 12 1 918.64 974.32 158.37 o 11 12 1 264.51 286.67 70.73 o 13 12 1 424.45 471.39 130.08 o 15 12 1 44.48 25.62 28.48 o -14 13 1 158.94 69.47 44.09 o -12 13 1 36.60 64.03 26.21 o -10 13 1 1455.19 1615.24 103.22 o -8 13 1 153.58 119.92 47.12 o -6 13 1 480.34 427.66 106.40 o -4 13 1 32.62 22.81 22.35 o -2 13 1 1968.09 1763.69 241.10 o 0 13 1 6844.91 6220.12 362.98 o 2 13 1 2960.47 2794.61 418.64 o 4 13 1 605.17 567.22 160.17 o 6 13 1 80.52 147.00 42.26 o 8 13 1 318.53 351.57 121.19 o 10 13 1 174.06 227.17 42.36 o 12 13 1 6.04 37.40 27.97 o 14 13 1 197.98 370.34 43.61 o -13 14 1 569.71 682.03 141.65 o -11 14 1 353.70 439.89 109.55 o -9 14 1 758.26 844.02 146.09 o -7 14 1 3047.96 3098.47 170.88 o -5 14 1 2832.02 3168.74 238.46 o -3 14 1 241.73 293.63 90.51 o -1 14 1 2845.88 2893.75 303.12 o 1 14 1 504.98 382.13 95.50 o 3 14 1 1663.03 1373.56 205.78 o 5 14 1 4043.99 3775.05 205.42 o 7 14 1 781.32 819.86 165.26 o 9 14 1 389.96 421.51 114.27 o 11 14 1 876.21 1112.24 100.07 o 13 14 1 208.35 278.65 42.41 o -12 15 1 691.99 833.87 98.92 o -10 15 1 86.63 42.90 17.91 o -8 15 1 1038.01 1063.63 160.94 o -6 15 1 1402.27 1252.41 202.27 o -4 15 1 1618.73 1471.50 249.09 o -2 15 1 222.13 96.32 27.91 o 0 15 1 2804.31 2486.84 250.65 o 2 15 1 3.72 44.94 21.38 o 4 15 1 2220.46 2020.14 143.88 o 6 15 1 511.49 464.44 102.20 o 8 15 1 171.41 200.47 53.58 o 10 15 1 254.52 270.11 50.37 o 12 15 1 408.97 545.25 61.12 o -11 16 1 14.31 7.73 12.25 o -9 16 1 184.10 159.66 23.57 o -7 16 1 326.74 338.26 54.16 o -5 16 1 0.75 34.37 22.66 o -3 16 1 381.08 303.18 80.00 o -1 16 1 1184.29 1046.71 205.60 o 1 16 1 22.31 48.48 28.18 o 3 16 1 269.96 256.56 72.39 o 5 16 1 662.14 715.85 194.07 o 7 16 1 31.54 57.41 25.55 o 9 16 1 40.94 45.07 15.86 o -8 17 1 432.03 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