#------------------------------------------------------------------------------ #$Date: 2021-07-01 12:34:45 +0300 (Thu, 01 Jul 2021) $ #$Revision: 266872 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/38/1563856.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_1563856 _cell_angle_alpha 90.000 _cell_angle_beta 101.580 _cell_angle_gamma 90.000 _cell_length_a 18.9680 _cell_length_b 15.5220 _cell_length_c 19.4720 _exptl_crystal_F_000 2748.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file 5.fcf _cod_data_source_block 1_pl _shelx_title ' 1_a.res in C2/c New: I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 617.47 _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 8199.79 6928.67 334.24 o 6 0 0 63372.68 65143.71 1146.84 o 8 0 0 71724.46 70030.78 977.78 o 10 0 0 13767.31 14018.51 525.40 o 12 0 0 76641.29 81416.65 1985.75 o 14 0 0 115.15 130.34 99.12 o 16 0 0 15462.09 14936.71 1139.15 o 18 0 0 9863.46 10886.80 822.76 o 20 0 0 2234.56 1768.12 425.85 o 22 0 0 3177.88 2950.02 483.52 o 24 0 0 4923.21 6390.96 709.76 o 3 1 0 86390.68 85589.23 913.75 o 5 1 0 66.13 265.90 63.98 o 7 1 0 13147.35 13572.29 347.96 o 9 1 0 18161.96 17755.88 401.65 o 11 1 0 890.57 1186.56 127.09 o 13 1 0 2220.92 2173.34 172.41 o 15 1 0 12219.84 12605.13 552.74 o 17 1 0 2179.12 2429.50 255.33 o 19 1 0 564.23 809.37 184.22 o 21 1 0 3254.32 2873.52 483.02 o 23 1 0 392.06 393.88 427.42 o 2 2 0 16834.08 15284.18 258.59 o 4 2 0 20134.58 18081.43 357.22 o 6 2 0 9336.19 9364.30 196.18 o 8 2 0 2711.80 2391.83 199.91 o 10 2 0 2865.13 2858.02 142.64 o 12 2 0 38871.66 38606.75 861.90 o 14 2 0 605.86 656.25 115.42 o 16 2 0 13399.70 13288.62 437.13 o 18 2 0 321.33 630.48 150.19 o 20 2 0 107.13 -116.47 175.51 o 22 2 0 1042.55 973.24 314.92 o 1 3 0 67415.21 65068.38 671.36 o 3 3 0 46080.37 42527.61 572.07 o 5 3 0 1793.62 1862.80 118.96 o 7 3 0 32837.18 31823.77 546.90 o 9 3 0 99027.20 99462.12 1125.56 o 11 3 0 4594.12 6115.71 327.18 o 13 3 0 14897.24 14329.87 563.63 o 15 3 0 36653.07 36743.09 1011.63 o 17 3 0 4481.40 4053.82 422.16 o 19 3 0 9633.49 10426.09 747.71 o 21 3 0 5597.44 5259.18 418.10 o 23 3 0 600.35 390.49 382.48 o 0 4 0 166374.17 166292.25 2994.85 o 2 4 0 32944.19 29645.07 424.18 o 4 4 0 356.88 932.41 77.60 o 6 4 0 123213.96 125143.56 1888.30 o 8 4 0 29063.96 31870.45 577.10 o 10 4 0 16333.76 14692.10 677.88 o 12 4 0 6465.62 6695.37 286.67 o 14 4 0 20766.16 20237.58 703.76 o 16 4 0 4490.55 3947.52 364.51 o 18 4 0 5772.13 6156.88 403.78 o 20 4 0 249.59 116.92 100.62 o 22 4 0 2246.84 2686.28 513.84 o 1 5 0 41037.17 39986.68 471.27 o 3 5 0 78832.64 76526.88 1001.52 o 5 5 0 3323.32 3577.32 172.14 o 7 5 0 51.97 124.41 56.31 o 9 5 0 6265.13 5740.66 230.94 o 11 5 0 107.16 313.22 177.07 o 13 5 0 92.68 229.34 95.17 o 15 5 0 571.54 598.10 107.00 o 17 5 0 390.17 236.15 75.89 o 19 5 0 1443.38 1662.10 276.24 o 21 5 0 1736.73 2360.49 365.39 o 23 5 0 108.67 176.27 173.71 o 0 6 0 35166.71 33843.22 559.78 o 2 6 0 1179.90 1154.82 89.06 o 4 6 0 2753.11 3358.71 181.04 o 6 6 0 144574.48 141153.55 2034.47 o 8 6 0 3102.70 4089.00 211.41 o 10 6 0 16146.49 15145.06 429.29 o 12 6 0 16956.97 16074.00 428.41 o 14 6 0 3194.67 3392.77 247.53 o 16 6 0 7974.32 8038.55 602.32 o 18 6 0 21506.25 21065.16 629.85 o 20 6 0 657.07 359.79 126.51 o 22 6 0 4098.33 3483.48 420.95 o 1 7 0 25529.69 25344.64 549.89 o 3 7 0 3673.80 3133.25 170.00 o 5 7 0 6430.19 6341.30 301.79 o 7 7 0 33000.62 33406.33 756.83 o 9 7 0 16465.76 16570.26 672.82 o 11 7 0 7168.81 6783.28 335.46 o 13 7 0 5261.98 5182.63 296.14 o 15 7 0 10451.84 9914.27 591.37 o 17 7 0 4086.11 3732.91 359.42 o 19 7 0 1611.73 1267.49 189.52 o 21 7 0 2807.03 2716.37 340.44 o 0 8 0 2201.06 2252.01 222.73 o 2 8 0 161.51 92.01 99.50 o 4 8 0 1296.73 825.89 57.01 o 6 8 0 33981.70 32915.75 935.83 o 8 8 0 15272.91 14421.80 525.31 o 10 8 0 1718.61 1723.21 144.03 o 12 8 0 986.93 1339.62 141.64 o 14 8 0 368.96 306.65 117.14 o 16 8 0 5.40 280.90 95.86 o 18 8 0 1517.25 1856.73 221.05 o 20 8 0 394.52 688.82 198.46 o 22 8 0 134.89 63.00 345.64 o 1 9 0 40515.61 38844.30 927.36 o 3 9 0 75001.28 76766.73 1238.48 o 5 9 0 3568.90 3921.69 185.73 o 7 9 0 20122.04 20184.93 497.28 o 9 9 0 40441.80 40870.38 863.04 o 11 9 0 4162.96 4209.93 268.84 o 13 9 0 5116.62 5054.43 375.97 o 15 9 0 12054.19 11612.49 859.27 o 17 9 0 644.43 552.38 106.15 o 19 9 0 2075.41 1749.78 380.01 o 21 9 0 2687.96 2027.81 397.79 o 0 10 0 54846.75 55026.70 1856.74 o 2 10 0 46.06 126.01 79.12 o 4 10 0 27454.50 26136.03 638.87 o 6 10 0 5650.19 5762.20 295.32 o 8 10 0 16726.12 16797.26 491.26 o 10 10 0 2139.46 1902.19 230.14 o 12 10 0 23924.59 24623.95 627.12 o 14 10 0 248.91 316.36 114.24 o 16 10 0 3788.29 3233.74 289.93 o 18 10 0 2357.58 2001.29 354.67 o 20 10 0 1436.69 1603.29 606.43 o 1 11 0 8295.47 8949.96 623.90 o 3 11 0 3567.42 3115.42 272.45 o 5 11 0 119.34 339.74 142.08 o 7 11 0 6.50 155.78 105.61 o 9 11 0 343.06 420.25 123.94 o 11 11 0 839.55 983.05 130.94 o 13 11 0 790.80 636.84 132.05 o 15 11 0 2115.34 2235.09 215.13 o 17 11 0 964.77 949.52 171.16 o 19 11 0 2.71 -26.61 234.26 o 0 12 0 76417.73 79648.25 4087.91 o 2 12 0 55.86 482.01 127.21 o 4 12 0 19070.06 18395.69 772.73 o 6 12 0 5796.38 6910.78 553.77 o 8 12 0 4075.74 4539.87 381.92 o 10 12 0 8560.72 7411.88 491.11 o 12 12 0 25635.65 25566.95 1000.67 o 14 12 0 9.10 119.80 118.08 o 16 12 0 3877.67 3719.19 366.01 o 18 12 0 3552.94 3225.95 456.58 o 1 13 0 11690.43 13099.38 886.85 o 3 13 0 16189.06 17119.51 789.46 o 5 13 0 8971.40 9868.94 624.02 o 7 13 0 13430.61 13067.66 570.34 o 9 13 0 7207.54 6565.49 501.50 o 11 13 0 8541.14 8373.03 515.81 o 13 13 0 7442.63 7232.51 404.69 o 15 13 0 4343.84 3895.73 435.87 o 17 13 0 3497.55 3449.59 405.23 o 0 14 0 14716.70 14732.40 1378.89 o 2 14 0 3011.12 3659.39 379.34 o 4 14 0 27.17 176.83 99.02 o 6 14 0 648.27 607.24 156.89 o 8 14 0 621.91 909.39 166.33 o 10 14 0 1520.19 1870.22 253.97 o 12 14 0 2081.86 2071.18 222.00 o 14 14 0 4393.07 4188.95 404.12 o 16 14 0 0.13 73.68 246.85 o 1 15 0 3368.93 3412.83 366.29 o 3 15 0 9872.23 10345.78 712.25 o 5 15 0 531.75 462.07 193.98 o 7 15 0 2701.31 2639.10 349.91 o 9 15 0 15711.53 15048.79 1050.99 o 11 15 0 834.73 607.05 158.02 o 13 15 0 1114.86 1381.21 309.42 o 15 15 0 2563.68 3040.89 524.51 o 0 16 0 4230.05 5823.48 698.52 o 2 16 0 13313.08 14157.16 896.81 o 4 16 0 3169.02 2796.47 303.42 o 6 16 0 6936.73 7242.85 562.18 o 8 16 0 4554.89 4440.06 450.14 o 10 16 0 7515.62 7474.29 623.81 o 12 16 0 3389.13 2941.23 317.44 o 14 16 0 4037.99 4201.14 490.55 o 1 17 0 3899.43 3696.89 391.58 o 3 17 0 130.77 360.46 192.13 o 5 17 0 4075.67 4581.53 470.78 o 7 17 0 436.66 590.71 186.53 o 9 17 0 523.09 723.76 264.94 o 11 17 0 3285.96 3802.73 633.07 o 0 18 0 5002.03 5187.54 636.54 o 2 18 0 790.16 1369.19 299.73 o 4 18 0 33.83 339.72 251.20 o 6 18 0 11642.08 11345.40 955.09 o 8 18 0 516.79 517.63 214.68 o 10 18 0 986.64 1004.83 222.60 o 1 19 0 3380.18 3355.71 443.53 o 3 19 0 3098.14 3573.93 564.86 o 5 19 0 5848.62 5879.86 484.66 o 7 19 0 2806.90 3412.02 370.46 o 0 20 0 530.08 505.01 282.54 o 2 20 0 2311.38 2177.42 325.05 o -24 1 1 568.99 225.39 332.33 o -22 1 1 6795.46 6186.68 521.18 o -20 1 1 5435.67 5594.94 463.78 o -18 1 1 4164.32 4190.82 397.57 o -16 1 1 7717.67 7433.56 402.16 o -14 1 1 38016.60 37632.72 641.04 o -12 1 1 1493.09 1601.84 128.48 o -10 1 1 40072.96 35972.61 558.95 o -8 1 1 9055.10 9340.64 335.45 o -6 1 1 694.35 621.28 56.79 o -4 1 1 6464.05 6691.38 222.46 o 4 1 1 3896.89 3468.94 155.23 o 6 1 1 61055.20 58090.92 820.71 o 8 1 1 23374.88 21552.47 460.20 o 10 1 1 18711.65 17844.79 427.27 o 12 1 1 328.35 510.64 98.72 o 14 1 1 74642.77 77733.98 1855.09 o 16 1 1 2736.72 2411.27 338.88 o 18 1 1 3588.05 3378.26 315.19 o 20 1 1 5408.01 4603.70 671.04 o 22 1 1 831.95 947.89 274.21 o -23 2 1 4596.07 3661.02 461.51 o -21 2 1 746.01 832.85 181.18 o -19 2 1 6534.97 6557.21 486.64 o -17 2 1 12133.21 14177.52 737.01 o -15 2 1 113.85 311.62 101.67 o -13 2 1 28977.16 29468.58 694.13 o -11 2 1 16743.00 15022.42 401.07 o -9 2 1 11152.49 11424.26 421.25 o -7 2 1 117127.41 118416.23 1431.36 o -5 2 1 80163.34 79318.27 1058.87 o -3 2 1 20491.77 19844.22 388.19 o 1 2 1 12680.55 12677.45 204.34 o 3 2 1 39401.75 39510.05 427.67 o 5 2 1 73675.68 71672.89 777.83 o 7 2 1 9204.00 9394.95 230.37 o 9 2 1 638.22 867.73 82.41 o 11 2 1 34283.68 33655.25 912.52 o 13 2 1 2267.89 2586.77 248.61 o 15 2 1 7691.13 7498.39 426.02 o 17 2 1 26469.34 27339.08 731.28 o 19 2 1 1896.67 1678.50 201.10 o 21 2 1 1815.23 1747.03 403.41 o 23 2 1 3547.16 3682.07 536.19 o -22 3 1 4.62 402.53 169.78 o -20 3 1 872.85 846.63 212.62 o -18 3 1 30.54 148.11 126.20 o -16 3 1 122.00 213.72 76.96 o -14 3 1 2063.49 2100.02 163.60 o -12 3 1 1422.60 1442.27 120.59 o -10 3 1 2147.23 1778.43 102.21 o -8 3 1 15806.21 15656.56 519.10 o -6 3 1 25461.01 24272.08 604.49 o -4 3 1 39429.24 36398.91 527.36 o -2 3 1 3293.08 2502.62 122.98 o 0 3 1 24242.51 20802.03 398.62 o 2 3 1 39704.70 36720.52 446.31 o 4 3 1 28605.22 25888.84 336.72 o 6 3 1 13254.65 14721.07 337.80 o 8 3 1 63449.98 63268.20 1177.82 o 10 3 1 22.32 28.79 89.67 o 12 3 1 408.19 496.24 102.21 o 14 3 1 1820.20 1709.47 134.14 o 16 3 1 985.01 934.34 106.18 o 18 3 1 724.76 878.71 128.02 o 20 3 1 1395.07 1167.92 211.74 o 22 3 1 7.88 508.16 227.73 o -23 4 1 3785.07 3545.11 603.36 o -21 4 1 1711.15 1276.24 234.84 o -19 4 1 9322.38 9565.86 660.34 o -17 4 1 17710.65 19138.02 797.07 o -15 4 1 964.99 1225.09 149.51 o -13 4 1 21687.99 22360.34 515.17 o -11 4 1 23447.00 22862.98 591.18 o -9 4 1 3379.99 4360.64 170.59 o -7 4 1 20841.38 19572.49 420.09 o -5 4 1 18248.21 17451.59 354.73 o -3 4 1 743.24 1078.98 96.19 o -1 4 1 262388.53 261613.33 2270.41 o 1 4 1 3880.68 4090.81 201.33 o 3 4 1 5022.26 5511.77 215.50 o 5 4 1 50468.70 47418.46 537.88 o 7 4 1 107.34 171.42 88.97 o 9 4 1 2591.88 2751.14 153.31 o 11 4 1 54507.35 54824.59 948.29 o 13 4 1 5051.55 4776.26 270.11 o 15 4 1 3194.46 2969.20 239.83 o 17 4 1 10693.09 10888.02 641.67 o 19 4 1 2387.01 2226.34 209.52 o 21 4 1 2762.64 2785.38 471.28 o 23 4 1 2348.47 3054.22 510.48 o -22 5 1 2652.43 2346.23 349.72 o -20 5 1 11899.40 11503.64 843.73 o -18 5 1 3946.09 3192.68 350.87 o -16 5 1 13548.53 13228.48 436.44 o -14 5 1 11304.54 11110.84 466.01 o -12 5 1 19559.98 19773.11 650.03 o -10 5 1 12336.58 11759.57 718.74 o -8 5 1 140171.38 142264.58 2093.26 o -6 5 1 384.02 145.02 43.13 o -4 5 1 69067.25 63334.22 641.55 o -2 5 1 27287.68 28172.18 435.12 o 0 5 1 58748.57 54155.14 575.36 o 2 5 1 38101.78 37367.14 431.21 o 4 5 1 45517.77 42739.83 773.37 o 6 5 1 9.67 -45.85 59.22 o 8 5 1 106508.30 103246.68 1174.43 o 10 5 1 3843.18 4023.32 268.12 o 12 5 1 9931.49 9459.21 403.20 o 14 5 1 12694.36 12644.07 478.78 o 16 5 1 5846.28 5821.11 408.59 o 18 5 1 4459.05 4044.74 409.51 o 20 5 1 14286.13 12944.85 1238.13 o 22 5 1 834.77 864.64 234.37 o -23 6 1 69.00 423.77 215.53 o -21 6 1 578.35 483.01 400.14 o -19 6 1 162.87 257.13 217.77 o -17 6 1 197.50 382.02 164.00 o -15 6 1 2580.13 2701.69 230.23 o -13 6 1 1296.31 1057.75 104.31 o -11 6 1 3853.02 4252.57 244.78 o -9 6 1 27914.66 28545.76 783.97 o -7 6 1 688.37 589.46 57.52 o -5 6 1 68.45 49.90 65.30 o -3 6 1 3758.47 4148.96 193.84 o -1 6 1 36.98 260.15 89.18 o 1 6 1 28861.61 28377.75 416.49 o 3 6 1 9404.18 9087.71 364.40 o 5 6 1 6867.42 6691.97 312.81 o 7 6 1 3647.87 3611.26 163.05 o 9 6 1 6625.50 7096.57 372.66 o 11 6 1 12.47 -69.03 70.82 o 13 6 1 138.18 224.39 91.12 o 15 6 1 2010.41 1931.68 231.83 o 17 6 1 1178.28 1172.00 167.49 o 19 6 1 254.74 100.71 168.14 o 21 6 1 939.45 1018.51 289.19 o -22 7 1 1426.02 1688.40 312.25 o -20 7 1 4800.85 4034.33 425.10 o -18 7 1 327.07 48.79 133.23 o -16 7 1 7651.67 7414.82 505.21 o -14 7 1 3208.64 3239.13 254.13 o -12 7 1 2196.63 2182.56 172.17 o -10 7 1 10098.24 9858.55 371.54 o -8 7 1 63233.14 63820.64 1068.16 o -6 7 1 2321.85 1892.75 86.13 o -4 7 1 141177.77 139829.64 1459.61 o -2 7 1 42590.68 44013.12 615.87 o 0 7 1 3916.37 4054.61 377.52 o 2 7 1 33475.80 32312.71 470.56 o 4 7 1 58643.89 57556.04 803.92 o 6 7 1 8752.17 7946.27 297.65 o 8 7 1 51498.17 50865.62 795.13 o 10 7 1 61.59 51.08 58.46 o 12 7 1 1125.16 1230.01 103.09 o 14 7 1 6746.16 6847.82 391.33 o 16 7 1 1546.98 1526.25 172.36 o 18 7 1 1464.82 1079.44 157.67 o 20 7 1 6325.18 5702.30 661.98 o 22 7 1 2.84 144.75 181.88 o -21 8 1 2281.20 2376.16 902.30 o -19 8 1 5935.13 5516.06 430.16 o -17 8 1 6811.96 6247.84 422.29 o -15 8 1 2684.61 2522.15 233.18 o -13 8 1 36318.06 37255.29 880.97 o -11 8 1 27619.00 27932.76 767.88 o -9 8 1 5490.09 5944.36 303.97 o -7 8 1 23026.49 23725.91 595.89 o -5 8 1 47228.52 47086.00 689.20 o -3 8 1 1178.75 1505.30 88.50 o -1 8 1 172934.52 180635.22 2286.14 o 1 8 1 11407.26 11389.31 518.82 o 3 8 1 3980.62 4150.54 251.00 o 5 8 1 80722.54 80378.64 1066.92 o 7 8 1 40146.82 38360.42 717.14 o 9 8 1 12687.65 12005.06 423.76 o 11 8 1 39367.86 38127.74 1247.30 o 13 8 1 10035.40 10690.14 402.56 o 15 8 1 2388.32 2390.33 206.78 o 17 8 1 11634.49 10687.10 739.92 o 19 8 1 2607.95 2026.67 293.86 o 21 8 1 1461.71 1802.03 355.63 o -20 9 1 51.11 -24.74 97.06 o -18 9 1 1465.63 1670.87 236.96 o -16 9 1 746.04 805.47 327.37 o -14 9 1 5813.03 5665.60 394.96 o -12 9 1 8339.20 7630.62 497.26 o -10 9 1 7663.73 7425.95 363.43 o -8 9 1 123.81 155.17 80.04 o -6 9 1 35358.00 34983.14 645.02 o -4 9 1 152.95 113.23 105.64 o -2 9 1 14873.55 14407.96 399.55 o 0 9 1 1214.55 1449.18 108.23 o 2 9 1 28868.84 28407.91 666.61 o 4 9 1 1399.63 1930.23 164.32 o 6 9 1 31457.23 30776.50 659.62 o 8 9 1 329.83 209.87 97.73 o 10 9 1 11365.73 10763.04 495.07 o 12 9 1 5808.66 5743.93 346.95 o 14 9 1 4371.90 4724.37 371.07 o 16 9 1 3536.59 3404.66 283.77 o 18 9 1 869.79 1124.85 181.16 o 20 9 1 28.33 179.87 128.29 o -21 10 1 520.15 1166.53 329.63 o -19 10 1 1014.40 1067.93 221.81 o -17 10 1 5556.99 4954.13 426.93 o -15 10 1 767.96 821.85 152.76 o -13 10 1 6189.70 6014.26 418.81 o -11 10 1 6334.57 6554.11 383.85 o -9 10 1 1021.31 1009.57 163.48 o -7 10 1 19317.60 19888.39 462.48 o -5 10 1 2794.80 2812.35 209.14 o -3 10 1 5298.99 5073.59 219.56 o -1 10 1 41581.66 41941.74 890.32 o 1 10 1 3292.38 2997.77 245.75 o 3 10 1 15.42 234.33 81.42 o 5 10 1 29761.86 30084.17 618.93 o 7 10 1 3405.89 3737.50 254.88 o 9 10 1 1296.85 1680.58 159.36 o 11 10 1 15462.56 15790.54 525.66 o 13 10 1 94.87 171.80 177.84 o 15 10 1 162.02 148.78 106.44 o 17 10 1 5964.96 6490.01 601.36 o 19 10 1 317.98 314.14 165.43 o -20 11 1 3552.71 2739.03 543.73 o -18 11 1 3336.83 3446.29 361.56 o -16 11 1 3293.25 2911.12 268.13 o -14 11 1 13354.21 13775.84 805.27 o -12 11 1 2614.44 2878.56 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