#------------------------------------------------------------------------------ #$Date: 2021-07-01 12:30:39 +0300 (Thu, 01 Jul 2021) $ #$Revision: 266870 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/38/1563854.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_1563854 _cell_angle_alpha 90.000 _cell_angle_beta 101.390 _cell_angle_gamma 90.000 _cell_length_a 18.9500 _cell_length_b 15.5500 _cell_length_c 19.3600 _exptl_crystal_F_000 2740.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file 3.fcf _cod_data_source_block gd_pl_pl _shelx_title ' gd in C2/c #15 New: I2/a New: I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 583.98 _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 6831.99 6776.83 1195.50 o 6 0 0 58761.52 62463.17 1865.55 o 8 0 0 64024.91 74937.82 2288.56 o 10 0 0 9506.43 13170.57 2840.94 o 12 0 0 73671.67 86959.83 4685.97 o 14 0 0 6.00 136.35 168.55 o 16 0 0 11954.59 12815.19 2230.97 o 18 0 0 7578.66 6553.32 3089.09 o 20 0 0 1598.44 1572.96 605.74 o 22 0 0 1888.14 1597.94 632.36 o 3 1 0 84536.93 89493.29 1203.73 o 5 1 0 35.03 -6.09 51.60 o 7 1 0 11135.02 12711.48 935.86 o 9 1 0 16594.09 18656.16 949.78 o 11 1 0 407.78 487.25 180.09 o 13 1 0 1571.44 1671.26 365.05 o 15 1 0 10489.02 14286.39 1449.67 o 17 1 0 1721.55 1765.19 363.65 o 19 1 0 284.61 465.67 212.68 o 21 1 0 2673.00 2428.20 504.48 o 2 2 0 16814.23 14498.69 1910.08 o 4 2 0 18563.24 18053.60 1117.91 o 6 2 0 8431.38 8837.12 689.48 o 8 2 0 2734.07 2130.00 407.25 o 10 2 0 2981.52 2512.59 420.92 o 12 2 0 37995.14 43489.39 2418.03 o 14 2 0 788.71 443.16 247.10 o 16 2 0 11443.87 10454.60 1781.35 o 18 2 0 162.96 177.33 293.04 o 20 2 0 120.01 -143.79 342.13 o 1 3 0 61975.16 39734.59 8992.77 o 3 3 0 42363.42 28986.48 6515.35 o 5 3 0 1133.31 870.80 139.39 o 7 3 0 27267.22 30793.28 1275.20 o 9 3 0 92373.15 105680.62 2674.43 o 11 3 0 3317.45 4685.12 722.29 o 13 3 0 11406.81 12918.57 1338.11 o 15 3 0 31094.42 33319.17 4382.45 o 17 3 0 3140.36 3701.76 645.98 o 19 3 0 7328.85 6926.59 1244.94 o 21 3 0 4719.02 3993.80 1006.28 o 0 4 0 157325.98 169595.78 4179.51 o 2 4 0 29450.09 20867.76 3069.49 o 4 4 0 34.64 111.55 82.89 o 6 4 0 118204.77 131169.23 2940.35 o 8 4 0 25529.56 29497.20 1321.69 o 10 4 0 12891.40 15354.22 990.86 o 12 4 0 5476.24 5197.42 666.79 o 14 4 0 17107.72 16819.47 2672.81 o 16 4 0 3184.23 3503.31 673.68 o 18 4 0 5507.22 4578.29 942.17 o 20 4 0 115.73 504.35 273.27 o 1 5 0 38768.42 37695.96 3393.77 o 3 5 0 72740.66 58073.16 11631.97 o 5 5 0 2904.59 2783.89 349.40 o 7 5 0 63.16 44.32 124.64 o 9 5 0 4931.29 4094.34 567.66 o 11 5 0 128.23 322.22 132.76 o 13 5 0 45.10 366.26 129.79 o 15 5 0 714.61 663.69 216.58 o 17 5 0 366.22 384.93 261.60 o 19 5 0 1292.54 1193.31 348.98 o 21 5 0 1348.13 961.20 332.71 o 0 6 0 29322.60 26021.58 4724.98 o 2 6 0 767.63 865.03 145.41 o 4 6 0 1517.69 1276.97 221.16 o 6 6 0 133568.62 153695.61 4176.71 o 8 6 0 1908.88 1829.76 297.89 o 10 6 0 11712.55 8281.17 1906.25 o 12 6 0 13493.39 12858.99 1454.60 o 14 6 0 2374.43 2114.30 324.38 o 16 6 0 5921.11 5970.59 1092.94 o 18 6 0 18811.82 24773.74 2283.67 o 20 6 0 410.46 171.87 163.26 o 1 7 0 19994.23 22600.34 1174.49 o 3 7 0 2398.37 1593.79 274.02 o 5 7 0 4651.29 4602.55 464.03 o 7 7 0 26562.45 30032.77 3003.83 o 9 7 0 13323.14 9638.65 1676.77 o 11 7 0 4967.82 4977.28 632.47 o 13 7 0 3473.43 3011.39 458.94 o 15 7 0 8149.28 6572.60 894.91 o 17 7 0 2841.98 2856.84 497.87 o 19 7 0 1024.83 1351.71 427.56 o 0 8 0 1361.24 1418.92 320.48 o 2 8 0 214.18 134.57 79.07 o 4 8 0 1323.05 1075.00 191.57 o 6 8 0 32002.57 32825.12 3463.96 o 8 8 0 13600.65 10207.06 1550.23 o 10 8 0 1421.13 1042.77 233.54 o 12 8 0 650.97 566.10 318.63 o 14 8 0 275.08 101.47 150.41 o 16 8 0 31.18 255.03 188.26 o 18 8 0 1435.56 1574.36 344.61 o 1 9 0 31626.68 34331.49 3255.99 o 3 9 0 62596.04 68141.59 5436.50 o 5 9 0 2169.62 1720.20 258.18 o 7 9 0 14678.88 12385.38 1476.43 o 9 9 0 31729.51 27695.50 4330.63 o 11 9 0 2888.00 2486.96 341.27 o 13 9 0 3002.40 2498.95 338.08 o 15 9 0 9449.52 7894.75 1245.08 o 17 9 0 320.73 475.51 201.98 o 19 9 0 1387.71 1105.60 267.94 o 0 10 0 46382.40 36701.77 6660.85 o 2 10 0 101.85 114.61 97.60 o 4 10 0 20421.80 19956.56 2554.96 o 6 10 0 3357.45 2836.31 417.35 o 8 10 0 11823.72 10660.04 1048.47 o 10 10 0 1205.26 1113.83 229.80 o 12 10 0 17507.13 16899.38 1849.74 o 14 10 0 108.81 319.05 223.18 o 16 10 0 2575.61 2206.11 501.02 o 18 10 0 1349.68 901.44 302.02 o 1 11 0 5647.63 5103.78 494.27 o 3 11 0 2669.81 2232.39 301.98 o 5 11 0 293.57 509.42 171.25 o 7 11 0 29.47 124.45 145.88 o 9 11 0 82.86 494.43 212.84 o 11 11 0 363.06 375.45 155.26 o 13 11 0 567.71 370.04 118.45 o 15 11 0 1651.33 1968.27 338.41 o 17 11 0 772.22 794.42 303.38 o 0 12 0 56186.16 54396.55 10763.26 o 2 12 0 96.89 195.67 115.57 o 4 12 0 12041.83 10873.85 653.62 o 6 12 0 3472.39 3267.86 466.27 o 8 12 0 3111.94 2962.06 360.56 o 10 12 0 5276.28 5137.24 530.37 o 12 12 0 18312.63 18333.22 1770.58 o 14 12 0 85.49 133.26 137.43 o 16 12 0 2479.34 2453.38 487.42 o 1 13 0 6777.47 6610.06 670.38 o 3 13 0 9678.24 8205.82 685.05 o 5 13 0 5236.33 5201.26 591.68 o 7 13 0 8073.18 8516.15 760.16 o 9 13 0 4622.84 3648.51 449.07 o 11 13 0 4803.98 5356.38 776.63 o 13 13 0 4536.82 4783.43 575.60 o 15 13 0 2696.36 2602.39 425.78 o 0 14 0 10730.33 10143.88 1213.45 o 2 14 0 1874.28 1966.44 279.84 o 4 14 0 97.76 239.92 126.39 o 6 14 0 388.93 544.10 131.97 o 8 14 0 271.94 391.85 144.53 o 10 14 0 1127.47 1248.16 240.18 o 12 14 0 1540.84 1437.63 231.05 o 14 14 0 2509.55 2567.17 420.82 o 1 15 0 1943.78 1952.83 256.40 o 3 15 0 5751.83 6262.05 927.25 o 5 15 0 272.90 231.09 170.86 o 7 15 0 1392.06 1474.60 230.01 o 9 15 0 8714.49 8588.66 796.93 o 11 15 0 501.04 577.80 172.42 o 0 16 0 1626.29 2644.44 774.51 o 2 16 0 6827.36 7948.02 1015.84 o 4 16 0 1381.35 1554.28 328.55 o 6 16 0 3885.86 4501.56 652.38 o 8 16 0 1757.49 2305.35 357.81 o 10 16 0 3748.25 3817.82 566.52 o 1 17 0 1798.82 1734.99 394.13 o 3 17 0 122.44 403.92 185.05 o 5 17 0 1618.43 1976.74 384.71 o 7 17 0 153.13 406.93 246.57 o 0 18 0 2360.83 2660.83 677.87 o 2 18 0 396.05 505.41 267.92 o 4 18 0 1.02 342.00 162.43 o -22 1 1 6007.47 5431.01 1168.90 o -20 1 1 4578.75 4543.00 1333.75 o -18 1 1 3101.30 3700.69 607.59 o -16 1 1 6479.99 6595.82 1407.90 o -14 1 1 34767.62 39562.27 2130.68 o -12 1 1 2713.49 2767.42 483.52 o -10 1 1 39328.07 39274.03 1330.36 o -8 1 1 7645.65 8824.21 1308.94 o -6 1 1 418.69 359.00 113.94 o -4 1 1 5031.39 4967.85 296.82 o 4 1 1 4150.12 2827.00 817.14 o 6 1 1 56720.32 60756.05 1290.99 o 8 1 1 19462.70 18053.77 1409.35 o 10 1 1 18169.32 20292.92 1015.30 o 12 1 1 64.60 219.11 162.24 o 14 1 1 66152.08 84332.40 3993.31 o 16 1 1 1708.59 2273.05 531.12 o 18 1 1 2498.91 2778.60 528.38 o 20 1 1 4417.27 4230.75 925.21 o -21 2 1 456.45 723.72 289.11 o -19 2 1 4868.72 6244.30 1261.25 o -17 2 1 10914.73 11438.24 2380.64 o -15 2 1 293.78 214.91 229.53 o -13 2 1 26175.22 29837.03 1833.41 o -11 2 1 14292.01 14415.70 1080.36 o -9 2 1 9261.62 11025.44 824.45 o -7 2 1 114511.43 120593.31 1891.40 o -5 2 1 74652.18 77179.29 1840.47 o -3 2 1 22497.06 23948.05 859.71 o 3 2 1 35199.78 23019.14 3641.77 o 5 2 1 70055.97 74393.84 1468.65 o 7 2 1 7874.78 8775.68 698.56 o 9 2 1 1080.82 896.73 241.09 o 11 2 1 29783.58 34143.81 1425.20 o 13 2 1 1968.65 1850.70 349.39 o 15 2 1 5477.49 3541.04 1129.06 o 17 2 1 22724.44 26374.41 2069.84 o 19 2 1 1408.94 1327.05 360.99 o 21 2 1 1010.81 1113.38 364.22 o -20 3 1 757.74 746.04 272.48 o -18 3 1 13.29 207.60 211.92 o -16 3 1 45.64 227.97 182.26 o -14 3 1 2333.33 2847.24 524.31 o -12 3 1 1296.48 986.97 272.27 o -10 3 1 3208.93 2318.87 358.43 o -8 3 1 14955.83 15616.48 1038.45 o -6 3 1 25395.76 27120.35 1036.78 o -4 3 1 39187.49 40734.61 1279.33 o -2 3 1 3221.33 3061.32 285.19 o 0 3 1 22841.93 20834.82 2341.16 o 2 3 1 38460.70 43511.71 2161.68 o 4 3 1 26265.76 18229.12 2840.90 o 6 3 1 11723.10 10430.36 1515.60 o 8 3 1 59136.75 69371.20 1877.32 o 10 3 1 40.50 -55.74 100.23 o 12 3 1 282.78 412.68 134.63 o 14 3 1 1981.74 1825.41 435.68 o 16 3 1 711.03 609.37 268.26 o 18 3 1 683.43 865.59 251.52 o 20 3 1 1219.79 962.34 267.06 o -21 4 1 1035.47 438.60 263.59 o -19 4 1 7838.88 9066.32 1117.59 o -17 4 1 14917.67 15921.18 1972.70 o -15 4 1 548.23 438.14 228.03 o -13 4 1 20099.23 19840.58 2366.31 o -11 4 1 19711.35 22082.51 1130.30 o -9 4 1 2304.84 3356.54 434.13 o -7 4 1 20083.90 20106.19 1292.82 o -5 4 1 14140.22 15410.34 802.57 o -3 4 1 409.72 400.66 156.74 o -1 4 1 249687.80 285199.69 5740.78 o 1 4 1 4217.12 3207.38 472.44 o 3 4 1 3987.99 3710.47 448.69 o 5 4 1 42892.62 28559.37 4410.04 o 7 4 1 69.09 149.37 74.42 o 9 4 1 1580.09 1215.60 184.14 o 11 4 1 47446.64 56039.99 2011.45 o 13 4 1 3705.85 2755.87 579.27 o 15 4 1 1955.08 2049.33 399.69 o 17 4 1 9161.65 7215.73 1550.55 o 19 4 1 1825.26 2035.16 465.22 o 21 4 1 1577.98 1700.46 384.99 o -20 5 1 8740.03 7349.02 1427.41 o -18 5 1 2363.67 2104.78 377.07 o -16 5 1 12604.46 12330.72 1742.07 o -14 5 1 8911.76 5974.03 1487.78 o -12 5 1 15883.25 19582.85 1197.07 o -10 5 1 8848.45 7207.82 1049.29 o -8 5 1 124273.36 142615.62 3229.43 o -6 5 1 502.41 222.08 171.05 o -4 5 1 62837.21 67122.77 1184.58 o -2 5 1 21745.97 23003.39 1311.68 o 0 5 1 49533.02 57331.29 915.07 o 2 5 1 33603.76 23057.62 3382.30 o 4 5 1 40946.27 28034.82 4475.21 o 6 5 1 39.93 -33.87 133.46 o 8 5 1 92335.24 104637.25 3004.23 o 10 5 1 1783.72 1733.83 365.23 o 12 5 1 7794.73 6119.47 951.59 o 14 5 1 10368.01 7304.10 1418.47 o 16 5 1 4699.93 5317.04 837.68 o 18 5 1 2706.24 2268.50 522.57 o 20 5 1 11112.72 13013.89 2172.03 o -21 6 1 458.62 751.56 314.17 o -19 6 1 54.44 22.21 280.86 o -17 6 1 137.74 395.87 225.65 o -15 6 1 2306.24 1768.67 279.86 o -13 6 1 1113.84 1062.04 202.03 o -11 6 1 3334.94 2653.63 379.09 o -9 6 1 24103.95 27708.25 1706.14 o -7 6 1 479.47 259.31 125.67 o -5 6 1 53.23 65.45 94.53 o -3 6 1 4283.56 4728.63 466.66 o -1 6 1 46.55 159.42 94.54 o 1 6 1 24240.44 20904.18 2769.80 o 3 6 1 7720.48 5998.32 848.07 o 5 6 1 6496.80 4467.31 663.64 o 7 6 1 2156.67 1793.82 255.20 o 9 6 1 5261.43 4529.56 605.02 o 11 6 1 27.35 371.82 170.78 o 13 6 1 104.00 0.11 204.01 o 15 6 1 1648.40 1243.48 341.75 o 17 6 1 794.52 782.63 204.84 o 19 6 1 171.88 324.83 198.25 o -20 7 1 3658.03 2842.98 517.04 o -18 7 1 633.74 734.13 410.02 o -16 7 1 6465.17 5134.28 756.69 o -14 7 1 2056.10 2207.17 368.22 o -12 7 1 1548.22 1595.15 356.54 o -10 7 1 7881.63 7924.57 821.53 o -8 7 1 55525.90 64772.26 2049.44 o -6 7 1 2482.79 1820.00 267.85 o -4 7 1 121574.84 149394.94 4120.07 o -2 7 1 36586.33 36001.47 3174.20 o 0 7 1 3083.25 2409.88 228.51 o 2 7 1 26984.33 21353.70 2999.55 o 4 7 1 51841.11 46259.11 7121.36 o 6 7 1 9398.13 7632.02 980.30 o 8 7 1 43734.73 36275.86 6450.58 o 10 7 1 35.68 200.86 134.22 o 12 7 1 636.56 619.62 130.91 o 14 7 1 4903.09 4134.16 524.12 o 16 7 1 1192.67 1038.25 294.40 o 18 7 1 826.04 614.26 232.81 o 20 7 1 4843.37 3948.40 754.52 o -19 8 1 4221.35 2905.66 650.98 o -17 8 1 4782.72 3782.11 674.64 o -15 8 1 1555.53 1374.03 224.03 o -13 8 1 28083.31 25820.97 4416.21 o -11 8 1 20303.20 16947.27 2443.03 o -9 8 1 3253.19 3199.37 455.98 o -7 8 1 18690.22 16106.64 2439.72 o -5 8 1 36605.07 43411.19 2198.73 o -3 8 1 463.54 316.71 117.41 o 1 8 1 8293.55 7018.94 729.34 o 3 8 1 2537.96 2696.14 588.65 o 5 8 1 64521.00 68488.04 6358.92 o 7 8 1 30873.40 27150.67 3569.06 o 9 8 1 7889.27 7516.28 1034.92 o 11 8 1 30405.24 25121.38 4657.23 o 13 8 1 6898.34 7323.63 963.69 o 15 8 1 1123.41 1246.49 254.94 o 17 8 1 7741.39 8113.83 1384.47 o 19 8 1 1429.96 1298.85 294.49 o -18 9 1 1160.35 1159.13 305.29 o -16 9 1 244.97 319.28 201.87 o -14 9 1 4287.01 3518.76 573.98 o -12 9 1 5270.37 4669.22 746.07 o -10 9 1 6215.19 5793.30 697.07 o -8 9 1 305.76 330.14 139.37 o -6 9 1 26685.62 29223.67 3600.13 o -4 9 1 317.80 203.39 96.81 o -2 9 1 11514.88 10325.18 1361.48 o 0 9 1 626.26 626.54 140.97 o 2 9 1 25582.83 19965.23 2795.52 o 4 9 1 724.51 846.16 136.88 o 6 9 1 23296.24 21199.97 2791.66 o 8 9 1 502.03 555.53 148.99 o 10 9 1 9166.79 11371.43 1476.36 o 12 9 1 4005.46 3235.33 423.66 o 14 9 1 3023.50 2456.87 409.70 o 16 9 1 1943.61 1750.70 297.17 o 18 9 1 450.47 551.16 377.09 o -17 10 1 3620.44 3351.07 514.17 o -15 10 1 789.01 639.17 215.22 o -13 10 1 5181.65 4294.23 556.26 o -11 10 1 4735.26 4213.38 611.08 o -9 10 1 930.78 540.24 180.46 o -7 10 1 14881.66 14350.59 1822.74 o -5 10 1 1986.38 1780.48 250.53 o -3 10 1 4036.97 3114.55 439.72 o -1 10 1 32224.59 34194.99 4397.22 o 1 10 1 2232.33 1726.21 296.04 o 3 10 1 33.95 133.59 111.21 o 5 10 1 24320.46 18967.52 1802.30 o 7 10 1 2487.58 2549.34 313.05 o 9 10 1 1133.74 1164.66 203.69 o 11 10 1 12299.93 12786.24 1350.31 o 13 10 1 80.32 216.16 91.72 o 15 10 1 118.12 144.95 132.30 o 17 10 1 4534.72 3826.59 777.30 o -16 11 1 2001.20 1760.31 282.11 o -14 11 1 9860.67 10495.61 1521.06 o -12 11 1 1160.49 1193.46 213.21 o -10 11 1 36330.75 41229.60 5984.52 o -8 11 1 3783.38 3461.61 396.23 o -6 11 1 4035.77 3863.18 401.04 o -2 11 1 24369.21 25725.20 3489.32 o 0 11 1 207.37 224.24 116.65 o 2 11 1 55616.76 69821.94 6519.33 o 4 11 1 16730.04 12693.95 1061.85 o 6 11 1 9622.21 8585.46 795.09 o 8 11 1 2474.75 2288.62 312.51 o 10 11 1 21186.03 18902.78 1664.57 o 12 11 1 1374.16 1104.26 217.57 o 14 11 1 10381.80 12185.07 1569.39 o 16 11 1 641.86 707.31 239.65 o -15 12 1 2180.05 2345.60 447.14 o -13 12 1 1700.66 1374.64 234.97 o -11 12 1 383.34 442.81 129.61 o -9 12 1 2086.11 2433.87 343.91 o -7 12 1 4085.08 4361.87 389.07 o -5 12 1 2534.64 2266.27 334.73 o -3 12 1 9338.21 10652.95 1090.70 o -1 12 1 2987.20 2411.69 291.59 o 1 12 1 3082.83 3035.95 364.25 o 3 12 1 22276.54 19456.99 1171.71 o 5 12 1 2598.10 2119.06 304.01 o 7 12 1 10859.30 12049.28 1121.34 o 9 12 1 3390.60 3298.38 395.34 o 11 12 1 1461.50 1104.75 243.00 o 13 12 1 3350.45 2693.65 382.43 o 15 12 1 520.92 580.59 140.16 o -14 13 1 2054.58 1759.28 333.73 o -12 13 1 141.96 197.61 108.80 o -10 13 1 7004.77 7919.56 806.78 o -8 13 1 366.48 168.24 169.48 o -6 13 1 647.01 666.26 149.39 o -2 13 1 5085.22 4464.30 627.73 o 0 13 1 12725.53 10967.46 574.95 o 2 13 1 6341.31 5304.98 452.43 o 4 13 1 1476.07 1239.30 194.80 o 6 13 1 559.40 548.28 114.26 o 8 13 1 868.61 990.09 171.85 o 10 13 1 1120.76 1206.05 214.51 o 12 13 1 24.25 157.12 177.60 o 14 13 1 3193.89 2797.58 444.91 o -13 14 1 4907.51 4380.19 515.92 o -11 14 1 2308.45 2378.95 411.51 o -9 14 1 3833.89 3736.46 400.15 o -7 14 1 10152.43 13034.08 1302.03 o -5 14 1 6901.70 6765.47 616.42 o -3 14 1 701.95 885.83 216.66 o -1 14 1 6455.38 6087.38 652.50 o 1 14 1 1043.88 1082.01 198.10 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