#------------------------------------------------------------------------------ #$Date: 2024-01-13 04:36:20 +0200 (Sat, 13 Jan 2024) $ #$Revision: 289077 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/30/2023008.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_2023008 _cell_angle_alpha 90.000 _cell_angle_beta 92.723 _cell_angle_gamma 90.000 _cell_length_a 28.3336 _cell_length_b 11.8449 _cell_length_c 12.9139 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.7501 _cod_data_source_file dj20741bsup7.hkl _cod_data_source_block 1b _shelx_title ' ao_fda_55_01_1_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.21 _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' '-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 8 0 0 11338.97 12194.52 165.58 o 10 0 0 9477.56 12292.09 168.12 o 12 0 0 16944.56 17420.03 236.82 o 14 0 0 998.77 1155.00 41.27 o 16 0 0 2702.59 2829.61 50.09 o 18 0 0 10358.66 10143.78 151.24 o 20 0 0 103.03 241.61 21.81 o 22 0 0 10050.55 9070.97 150.45 o 24 0 0 1642.53 1869.28 63.41 o 26 0 0 1687.35 1583.94 46.10 o 28 0 0 4335.09 4345.91 88.74 o 30 0 0 626.77 715.22 36.63 o 32 0 0 8.62 76.03 19.81 o 34 0 0 633.98 792.95 45.17 o 36 0 0 86.90 109.67 26.31 o 1 1 0 22581.78 21569.11 263.59 o 3 1 0 2391.99 2589.95 24.15 o 5 1 0 7997.49 7598.94 82.89 o 7 1 0 3014.61 3459.50 41.71 o 9 1 0 69626.05 70754.44 1324.68 o 11 1 0 1855.93 2050.31 26.09 o 13 1 0 12988.63 12913.15 132.52 o 15 1 0 11297.33 12900.06 133.42 o 17 1 0 33.61 45.92 6.44 o 19 1 0 7390.05 7011.21 78.76 o 21 1 0 1980.86 2068.96 31.47 o 23 1 0 15.01 44.89 10.21 o 25 1 0 1541.42 1435.65 30.05 o 27 1 0 313.78 322.40 17.46 o 29 1 0 147.66 229.56 16.41 o 31 1 0 454.91 512.62 22.91 o 33 1 0 5.88 -4.35 17.01 o 35 1 0 32.69 19.73 15.03 o 37 1 0 492.03 466.47 27.90 o 2 2 0 418.43 388.22 10.54 o 4 2 0 9553.82 8982.20 79.85 o 6 2 0 16671.14 17613.83 160.44 o 8 2 0 21752.35 21037.28 199.66 o 10 2 0 34164.54 33907.64 334.57 o 12 2 0 3307.26 3170.37 53.02 o 14 2 0 170.76 195.16 9.16 o 16 2 0 1398.54 1601.23 24.44 o 18 2 0 1792.60 1668.06 26.05 o 20 2 0 215.10 378.34 14.07 o 22 2 0 525.61 563.83 17.44 o 24 2 0 1651.47 1735.10 32.67 o 26 2 0 395.53 437.34 19.42 o 28 2 0 1394.83 1470.83 32.85 o 30 2 0 479.38 444.65 22.68 o 32 2 0 196.58 204.54 18.55 o 34 2 0 0.65 1.49 14.02 o 36 2 0 228.42 199.40 21.22 o 1 3 0 169.88 180.96 5.99 o 3 3 0 11543.40 10964.74 97.70 o 5 3 0 416.31 295.86 6.11 o 7 3 0 6940.00 6523.12 63.04 o 9 3 0 82489.16 84553.30 865.10 o 11 3 0 4344.29 4414.06 55.99 o 13 3 0 16197.90 18428.59 186.93 o 15 3 0 11800.89 12795.04 133.41 o 17 3 0 3207.90 2958.25 38.83 o 19 3 0 1121.41 1114.03 21.53 o 21 3 0 636.64 697.90 19.18 o 23 3 0 5.42 -7.14 8.29 o 25 3 0 173.84 147.55 13.23 o 27 3 0 44.51 258.98 19.99 o 29 3 0 5.22 8.34 11.95 o 31 3 0 107.05 131.68 16.69 o 33 3 0 64.35 80.59 15.50 o 35 3 0 72.94 54.02 26.67 o 37 3 0 220.54 200.88 23.99 o 0 4 0 2259.73 2810.87 36.07 o 2 4 0 4056.55 4288.96 38.98 o 4 4 0 16180.85 15958.34 137.17 o 6 4 0 3250.55 3364.12 33.94 o 8 4 0 53.44 71.36 7.04 o 10 4 0 5085.82 4454.78 46.47 o 12 4 0 2752.30 2783.54 32.42 o 14 4 0 1171.81 1353.98 21.12 o 16 4 0 1516.85 1299.28 21.41 o 18 4 0 791.88 760.45 21.79 o 20 4 0 298.37 239.71 12.63 o 22 4 0 1438.96 1606.77 28.17 o 24 4 0 3749.72 3834.36 52.72 o 26 4 0 2.95 -10.14 10.14 o 28 4 0 528.51 459.23 23.02 o 30 4 0 1.25 -6.90 11.63 o 32 4 0 83.04 71.35 17.74 o 34 4 0 85.56 69.49 18.82 o 36 4 0 2.55 9.57 17.68 o 1 5 0 6774.49 7568.06 66.71 o 3 5 0 4592.87 5126.01 47.01 o 5 5 0 5408.54 5693.88 57.46 o 7 5 0 780.84 706.87 12.30 o 9 5 0 39.42 82.28 6.87 o 11 5 0 7693.31 7980.33 79.15 o 13 5 0 3463.92 3190.31 36.68 o 15 5 0 27.69 20.07 5.13 o 17 5 0 2683.56 2346.08 34.43 o 19 5 0 0.45 -7.68 7.68 o 21 5 0 28.10 4.93 8.82 o 23 5 0 72.04 76.92 11.33 o 25 5 0 415.35 370.48 17.65 o 27 5 0 382.10 424.95 23.12 o 29 5 0 5.89 0.24 13.40 o 31 5 0 164.63 180.40 27.45 o 33 5 0 250.19 294.16 25.04 o 35 5 0 36.03 60.07 20.04 o 0 6 0 254.47 845.26 62.07 o 2 6 0 5952.01 6014.42 57.25 o 4 6 0 3814.69 3921.67 39.71 o 6 6 0 1879.53 2304.35 28.34 o 8 6 0 68.41 62.86 7.24 o 10 6 0 6529.31 6602.32 74.03 o 12 6 0 365.07 343.98 11.98 o 14 6 0 4250.86 4030.81 48.18 o 16 6 0 1673.28 1540.29 29.15 o 18 6 0 235.10 392.05 19.86 o 20 6 0 1683.17 1594.46 31.76 o 22 6 0 3.81 25.40 10.77 o 24 6 0 12.77 84.16 13.20 o 26 6 0 608.41 596.90 24.90 o 28 6 0 90.42 87.15 16.08 o 30 6 0 463.80 536.59 29.01 o 32 6 0 133.57 151.47 29.51 o 34 6 0 52.89 34.05 18.30 o 1 7 0 165.83 144.04 7.78 o 3 7 0 924.71 828.21 14.74 o 5 7 0 9273.38 9173.18 87.61 o 7 7 0 4892.69 4806.66 52.03 o 9 7 0 1994.16 1886.88 28.84 o 11 7 0 3945.86 3440.96 44.72 o 13 7 0 3127.04 3306.57 44.19 o 15 7 0 53.88 33.51 8.44 o 17 7 0 763.91 630.76 22.39 o 19 7 0 306.84 345.16 18.34 o 21 7 0 10.18 55.61 12.18 o 23 7 0 549.85 505.89 28.85 o 25 7 0 1003.25 983.19 31.35 o 27 7 0 37.76 33.17 13.84 o 29 7 0 30.59 21.85 16.01 o 31 7 0 66.83 88.27 25.91 o 33 7 0 449.14 464.86 33.82 o 0 8 0 794.47 637.51 30.63 o 2 8 0 1003.19 956.79 19.05 o 4 8 0 3205.89 3027.02 40.45 o 6 8 0 3923.10 3925.46 49.54 o 8 8 0 56.14 63.32 9.36 o 10 8 0 9080.83 9465.17 116.10 o 12 8 0 1991.58 1677.15 32.20 o 14 8 0 145.39 91.01 11.45 o 16 8 0 881.61 933.63 29.60 o 18 8 0 1918.15 1913.89 38.59 o 20 8 0 632.18 623.78 24.48 o 22 8 0 41.81 56.43 13.20 o 24 8 0 57.58 204.36 17.14 o 26 8 0 461.39 422.45 31.72 o 28 8 0 232.34 269.35 24.07 o 30 8 0 191.53 256.95 24.90 o 32 8 0 38.63 57.21 22.18 o 1 9 0 3.17 5.21 7.33 o 3 9 0 481.68 468.92 16.24 o 5 9 0 1126.47 1184.16 25.70 o 7 9 0 328.64 303.87 15.43 o 9 9 0 1000.91 1141.44 43.90 o 11 9 0 24.16 24.55 10.75 o 13 9 0 792.34 890.76 25.79 o 15 9 0 14.33 27.11 12.29 o 17 9 0 842.13 762.84 28.28 o 19 9 0 222.63 260.31 19.17 o 21 9 0 114.01 172.51 17.54 o 23 9 0 13.64 6.12 13.76 o 25 9 0 687.13 688.72 30.49 o 27 9 0 104.77 324.36 28.88 o 29 9 0 1.70 5.71 18.53 o 31 9 0 1.69 -14.69 20.20 o 0 10 0 1551.02 1664.05 43.14 o 2 10 0 10.15 -9.46 9.74 o 4 10 0 582.17 614.68 21.66 o 6 10 0 68.18 74.57 11.83 o 8 10 0 524.31 481.77 19.75 o 10 10 0 48.78 55.34 12.49 o 12 10 0 1600.17 1593.39 34.79 o 14 10 0 36.84 41.88 14.48 o 16 10 0 1147.31 1109.12 34.18 o 18 10 0 21.33 12.74 13.32 o 20 10 0 0.05 7.70 13.17 o 22 10 0 604.09 637.06 36.83 o 24 10 0 18.59 40.16 17.00 o 26 10 0 155.71 136.22 20.75 o 28 10 0 128.57 113.27 23.42 o 1 11 0 1009.97 1118.40 34.45 o 3 11 0 312.04 267.86 16.73 o 5 11 0 1424.36 1358.33 31.02 o 7 11 0 977.31 981.79 28.36 o 9 11 0 95.29 92.61 16.38 o 11 11 0 137.96 182.55 16.02 o 13 11 0 153.96 116.32 16.52 o 15 11 0 35.85 28.27 14.13 o 17 11 0 0.15 3.11 14.57 o 19 11 0 75.26 84.91 16.51 o 21 11 0 0.10 22.64 14.62 o 23 11 0 273.92 313.42 24.98 o 25 11 0 7.61 47.34 19.91 o 27 11 0 64.44 68.28 22.29 o 0 12 0 1671.29 1447.33 64.74 o 2 12 0 1050.14 1134.47 34.85 o 4 12 0 21.46 24.90 13.35 o 6 12 0 14.11 27.96 12.66 o 8 12 0 8.45 -6.82 11.67 o 10 12 0 113.47 129.91 15.89 o 12 12 0 76.61 154.05 17.66 o 14 12 0 1161.59 1079.78 50.99 o 16 12 0 442.53 447.72 25.85 o 18 12 0 32.36 44.59 16.19 o 20 12 0 188.98 165.84 21.50 o 22 12 0 5.97 -13.91 16.47 o 24 12 0 220.35 252.00 33.93 o 1 13 0 110.10 101.53 18.33 o 3 13 0 132.00 117.19 17.72 o 5 13 0 921.65 952.74 33.40 o 7 13 0 933.48 954.38 33.14 o 9 13 0 226.44 256.59 19.69 o 11 13 0 166.47 188.32 20.18 o 13 13 0 416.54 448.85 26.06 o 15 13 0 246.21 234.42 23.24 o 17 13 0 55.47 70.96 17.18 o 19 13 0 8.49 9.40 17.48 o 21 13 0 716.17 784.95 49.64 o 0 14 0 211.66 282.19 33.60 o 2 14 0 1031.60 940.29 37.33 o 4 14 0 1103.80 1267.85 46.94 o 6 14 0 0.71 4.29 14.12 o 8 14 0 150.08 174.27 20.73 o 10 14 0 0.03 0.18 22.36 o 12 14 0 12.72 23.69 17.90 o 14 14 0 665.86 762.32 34.38 o 16 14 0 933.09 878.61 37.78 o 1 15 0 0.01 -10.15 17.22 o 3 15 0 9.57 -17.58 17.58 o 5 15 0 806.84 892.26 48.72 o 7 15 0 373.78 434.84 28.71 o 9 15 0 19.40 51.54 20.66 o 11 15 0 556.38 533.02 33.28 o -37 1 1 21.81 0.60 17.19 o -35 1 1 334.38 327.25 23.94 o -33 1 1 77.25 56.48 14.95 o -31 1 1 35.65 36.99 12.95 o -29 1 1 176.09 178.61 15.52 o -27 1 1 316.67 347.57 20.89 o -25 1 1 450.29 499.93 24.68 o -23 1 1 0.92 -2.31 8.96 o -21 1 1 49.58 62.88 11.51 o -19 1 1 994.32 900.35 38.23 o -17 1 1 613.85 613.77 14.99 o -15 1 1 856.57 950.30 16.05 o -13 1 1 3134.07 3566.00 92.33 o -11 1 1 276.82 293.90 8.34 o -9 1 1 937.72 810.04 12.45 o -7 1 1 14.39 -2.13 3.12 o -5 1 1 1822.33 1603.95 34.41 o -3 1 1 2365.52 2576.55 25.75 o -1 1 1 7262.89 8122.89 85.74 o 1 1 1 23.97 28.94 3.52 o 3 1 1 23522.48 22033.41 206.64 o 5 1 1 11528.05 11894.99 109.05 o 7 1 1 1639.66 1194.51 39.23 o 9 1 1 3355.50 3512.44 69.89 o 11 1 1 1753.23 1977.84 49.79 o 13 1 1 7616.78 7916.39 84.28 o 15 1 1 0.67 7.51 5.48 o 17 1 1 11.00 5.76 5.57 o 19 1 1 997.84 865.18 20.99 o 21 1 1 6087.23 6140.64 71.61 o 23 1 1 1358.24 1326.28 34.32 o 25 1 1 911.38 837.74 24.94 o 27 1 1 3559.42 3576.93 54.15 o 29 1 1 243.28 244.95 16.81 o 31 1 1 19.35 25.55 12.26 o 33 1 1 113.15 148.80 17.52 o 35 1 1 80.06 83.17 17.16 o 37 1 1 11.40 16.13 18.17 o -36 2 1 393.53 425.80 27.05 o -34 2 1 50.01 27.09 15.70 o -32 2 1 1234.02 1378.63 39.05 o -30 2 1 187.66 151.12 15.33 o -28 2 1 461.34 461.62 21.56 o -26 2 1 269.34 269.76 17.38 o -24 2 1 1054.12 928.69 24.43 o -22 2 1 1290.34 1206.70 28.90 o -20 2 1 2108.45 2373.48 34.35 o -18 2 1 68.23 88.21 8.29 o -16 2 1 133.86 95.73 7.62 o -14 2 1 221.91 175.24 16.87 o -12 2 1 19.16 24.78 5.28 o -10 2 1 2445.90 2135.47 70.56 o -8 2 1 56511.47 57440.26 589.20 o -6 2 1 984.55 1075.65 14.30 o -4 2 1 18845.21 20102.33 190.00 o -2 2 1 3641.84 3420.26 32.22 o 0 2 1 3859.37 4582.65 38.11 o 4 2 1 3862.58 3444.64 35.76 o 6 2 1 9678.16 8915.02 83.35 o 8 2 1 23326.82 24995.09 227.30 o 10 2 1 6313.18 5974.50 72.85 o 12 2 1 1572.36 2003.34 27.03 o 14 2 1 6679.37 7055.82 76.91 o 16 2 1 1216.46 1208.96 20.61 o 18 2 1 1617.83 1402.20 23.43 o 20 2 1 1491.68 1550.42 41.44 o 22 2 1 2213.72 2086.97 32.80 o 24 2 1 679.26 623.69 26.02 o 26 2 1 23.98 10.38 9.96 o 28 2 1 262.52 313.23 17.84 o 30 2 1 8.27 -7.33 11.86 o 32 2 1 153.51 144.79 16.92 o 34 2 1 116.72 111.44 17.84 o 36 2 1 0.50 -15.09 15.09 o -37 3 1 508.16 520.61 37.86 o -35 3 1 299.65 298.05 23.65 o -33 3 1 0.26 3.27 14.60 o -31 3 1 43.16 32.85 14.01 o -29 3 1 48.28 64.36 13.88 o -27 3 1 344.65 306.43 17.58 o -25 3 1 783.14 860.06 25.35 o -23 3 1 4780.29 4426.82 56.95 o -21 3 1 153.68 193.44 11.65 o -19 3 1 461.14 387.15 14.33 o -17 3 1 300.05 223.67 11.65 o -15 3 1 768.87 1042.64 18.85 o -13 3 1 1501.00 1298.74 30.34 o -11 3 1 1058.40 984.36 42.59 o -9 3 1 16120.79 16188.56 171.53 o -7 3 1 4512.86 4031.88 39.10 o -5 3 1 0.54 2.46 2.75 o -3 3 1 208.80 320.16 6.43 o -1 3 1 2559.08 2467.71 23.18 o 1 3 1 160.96 150.28 6.11 o 3 3 1 2866.22 2858.03 39.01 o 5 3 1 540.73 718.65 25.93 o 7 3 1 17042.42 17662.97 169.37 o 9 3 1 2240.76 1830.80 22.05 o 11 3 1 13603.36 13104.65 123.17 o 13 3 1 1915.65 1877.97 25.40 o 15 3 1 118.21 97.92 7.25 o 17 3 1 2073.67 2543.70 33.34 o 19 3 1 180.12 191.47 14.32 o 21 3 1 2880.46 2775.38 44.45 o 23 3 1 258.92 278.90 13.35 o 25 3 1 14.83 7.58 9.73 o 27 3 1 1823.21 1618.90 36.54 o 29 3 1 479.34 528.22 22.74 o 31 3 1 0.07 -6.41 11.97 o 33 3 1 333.82 414.61 25.65 o 35 3 1 54.19 46.85 17.70 o -36 4 1 26.92 32.60 18.50 o -34 4 1 237.03 204.00 22.62 o -32 4 1 85.00 72.01 15.52 o -30 4 1 72.00 45.42 14.15 o -28 4 1 465.95 400.40 19.89 o -26 4 1 581.17 691.95 25.52 o -24 4 1 119.71 104.35 12.34 o -22 4 1 799.85 909.82 25.37 o -20 4 1 131.23 115.76 10.21 o -18 4 1 5026.43 5253.30 59.82 o -16 4 1 302.15 263.70 10.54 o -14 4 1 2933.59 2688.33 32.54 o -12 4 1 49.60 74.10 5.99 o -10 4 1 1480.00 1556.13 41.35 o -8 4 1 6572.62 6623.85 78.09 o -6 4 1 9944.08 10136.05 89.19 o -4 4 1 2541.38 2506.35 25.64 o -2 4 1 9513.47 10153.77 88.85 o 0 4 1 547.58 605.24 11.44 o 2 4 1 3348.69 3113.38 28.89 o 4 4 1 6450.64 6123.44 60.43 o 6 4 1 518.02 648.74 16.03 o 8 4 1 246.90 434.00 12.53 o 10 4 1 2260.45 1781.51 24.18 o 12 4 1 8802.11 9550.07 92.74 o 14 4 1 277.21 256.79 11.16 o 16 4 1 2175.79 2030.97 31.94 o 18 4 1 45.72 38.59 7.04 o 20 4 1 1139.16 1279.22 25.59 o 22 4 1 1772.88 1902.21 33.80 o 24 4 1 380.82 447.24 18.21 o 26 4 1 6.43 4.76 10.52 o 28 4 1 2.02 -2.37 12.19 o 30 4 1 906.31 1042.36 35.63 o 32 4 1 644.18 581.95 29.17 o 34 4 1 158.93 192.16 21.10 o 36 4 1 455.16 490.37 34.33 o -35 5 1 149.29 169.11 22.76 o -33 5 1 786.91 841.38 36.93 o -31 5 1 47.24 49.22 18.00 o -29 5 1 147.95 129.54 16.22 o -27 5 1 148.21 114.61 16.00 o -25 5 1 1740.72 1504.19 30.71 o -23 5 1 1212.14 1342.70 28.00 o -21 5 1 3180.40 3122.41 47.73 o -19 5 1 1069.38 951.40 28.91 o -17 5 1 1104.86 1033.76 19.96 o -15 5 1 257.65 311.88 10.31 o -13 5 1 2572.90 2453.23 30.10 o -11 5 1 1682.24 1752.19 23.18 o -9 5 1 76.54 59.33 5.38 o -7 5 1 4005.70 3646.07 36.60 o -5 5 1 331.83 292.66 8.27 o -3 5 1 873.10 908.58 13.44 o -1 5 1 556.05 688.95 11.43 o 1 5 1 1453.63 1333.52 16.13 o 3 5 1 8418.96 8583.16 77.68 o 5 5 1 9650.62 9734.53 94.63 o 7 5 1 5472.45 6129.26 67.81 o 9 5 1 139.47 215.74 9.57 o 11 5 1 11197.88 11184.70 112.99 o 13 5 1 2064.27 1981.07 27.51 o 15 5 1 305.93 309.93 15.19 o 17 5 1 345.59 351.72 14.09 o 19 5 1 2156.68 2206.13 34.68 o 21 5 1 1508.98 1507.22 29.01 o 23 5 1 887.03 917.68 25.03 o 25 5 1 117.54 86.92 13.04 o 27 5 1 360.19 380.15 22.28 o 29 5 1 69.40 101.53 16.47 o 31 5 1 0.13 9.85 14.87 o 33 5 1 61.38 52.80 20.14 o 35 5 1 9.74 -10.14 19.56 o -34 6 1 99.32 101.83 27.46 o -32 6 1 122.39 107.08 19.88 o -30 6 1 71.40 51.41 20.42 o -28 6 1 1.83 8.34 14.75 o -26 6 1 616.93 555.01 23.78 o -24 6 1 378.65 403.32 18.30 o -22 6 1 2944.46 2898.89 43.93 o -20 6 1 404.55 379.85 19.88 o -18 6 1 72.92 57.95 9.31 o -16 6 1 2169.40 2312.88 32.61 o -14 6 1 2826.99 2741.39 33.91 o -12 6 1 1499.71 1382.86 20.71 o -10 6 1 113.92 225.87 9.55 o -8 6 1 7915.45 8316.04 85.71 o -6 6 1 818.50 1107.62 16.04 o -4 6 1 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