#------------------------------------------------------------------------------ #$Date: 2025-06-26 05:23:03 +0300 (Thu, 26 Jun 2025) $ #$Revision: 300206 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/28/2312865.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_2312865 _cell_angle_alpha 90.000 _cell_angle_beta 96.570 _cell_angle_gamma 90.000 _cell_length_a 34.3854 _cell_length_b 9.6734 _cell_length_c 14.2837 _exptl_crystal_F_000 2180.00 _reflns_d_resolution_high 0.7644 _cod_data_source_file dg3076Isup2.hkl _cod_data_source_block I _shelx_title ' 7_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 815.82 _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 6 0 0 954.62 1022.53 45.70 o 8 0 0 1849.13 1509.58 122.82 o 10 0 0 20574.12 20052.59 232.24 o 12 0 0 994.92 1115.04 51.41 o 14 0 0 78.97 138.20 26.02 o 16 0 0 45115.07 43817.50 551.25 o 18 0 0 1705.21 1727.46 72.71 o 20 0 0 51.92 28.90 91.40 o 22 0 0 6257.57 5678.43 165.66 o 24 0 0 842.77 1027.17 117.11 o 26 0 0 1071.12 876.95 76.75 o 28 0 0 14.57 -3.88 50.37 o 30 0 0 1135.08 1069.27 128.53 o 32 0 0 956.21 954.05 86.78 o 34 0 0 306.86 378.61 117.11 o 36 0 0 5405.84 4957.86 251.35 o 38 0 0 367.10 776.90 131.39 o 1 1 0 28.67 -5.11 5.11 o 3 1 0 64169.34 46029.01 12374.65 o 5 1 0 32338.60 31704.85 264.77 o 7 1 0 65103.89 62367.93 500.16 o 9 1 0 3984.61 3933.48 53.70 o 11 1 0 910.01 843.44 29.89 o 13 1 0 755.97 565.68 34.67 o 15 1 0 143.81 189.18 23.91 o 17 1 0 18966.38 19009.69 181.77 o 19 1 0 3802.92 3328.41 67.97 o 21 1 0 1699.50 1571.73 52.08 o 23 1 0 3060.48 2952.13 73.02 o 25 1 0 1852.23 1787.17 65.23 o 27 1 0 91.44 82.32 32.38 o 29 1 0 3932.85 3666.50 93.17 o 31 1 0 797.23 782.17 57.95 o 33 1 0 27.01 77.57 43.62 o 35 1 0 517.79 653.21 69.10 o 37 1 0 1210.55 1084.79 106.53 o 39 1 0 1961.89 1810.86 182.80 o 41 1 0 573.34 799.75 137.10 o 0 2 0 72578.09 67387.78 528.79 o 2 2 0 19870.95 20497.44 140.95 o 4 2 0 8712.57 8490.17 82.60 o 6 2 0 3795.56 3442.18 49.97 o 8 2 0 1597.30 1687.65 37.74 o 10 2 0 16450.40 16499.11 147.75 o 12 2 0 16944.80 17272.11 158.15 o 14 2 0 7196.36 7208.09 91.04 o 16 2 0 4815.78 4434.59 72.16 o 18 2 0 541.47 481.64 32.78 o 20 2 0 1083.24 1033.81 46.51 o 22 2 0 4530.77 4401.21 97.29 o 24 2 0 651.17 640.66 45.53 o 26 2 0 2776.35 2650.32 77.11 o 28 2 0 3628.11 3603.79 109.96 o 30 2 0 4336.03 4267.49 151.00 o 32 2 0 7340.50 7137.21 305.62 o 34 2 0 2298.31 2418.22 137.16 o 36 2 0 1786.40 1842.67 137.10 o 38 2 0 5.73 -5.00 102.82 o 40 2 0 95.51 2.86 151.38 o 42 2 0 46.17 102.82 85.69 o 44 2 0 48.86 268.49 102.82 o 1 3 0 2612.24 2705.56 38.58 o 3 3 0 1469.63 1338.83 28.17 o 5 3 0 28088.13 28147.22 198.55 o 7 3 0 50.73 17.51 15.35 o 9 3 0 9322.74 8491.18 109.50 o 11 3 0 12612.08 12207.70 242.66 o 13 3 0 25080.92 25504.12 324.78 o 15 3 0 12.36 28.34 14.88 o 17 3 0 8782.95 9058.81 114.91 o 19 3 0 432.48 355.01 34.05 o 21 3 0 13308.95 13330.69 163.26 o 23 3 0 2157.31 1938.69 94.62 o 25 3 0 4832.64 4526.34 115.02 o 27 3 0 6065.99 5932.52 145.88 o 29 3 0 977.64 1159.47 102.94 o 31 3 0 61.71 140.42 62.51 o 33 3 0 1173.14 1184.16 117.11 o 35 3 0 1102.05 1035.62 228.50 o 37 3 0 857.25 764.55 100.74 o 39 3 0 1349.66 1252.70 121.18 o 41 3 0 318.29 462.10 177.09 o 43 3 0 50.95 156.69 188.51 o 0 4 0 44266.16 45592.43 393.56 o 2 4 0 510.66 440.82 20.00 o 4 4 0 1338.35 1257.63 29.20 o 6 4 0 3202.42 2986.12 49.02 o 8 4 0 15825.88 15229.50 172.12 o 10 4 0 9681.70 9743.52 146.18 o 12 4 0 110.78 70.30 20.46 o 14 4 0 22186.18 22843.19 381.35 o 16 4 0 3467.20 3391.50 71.73 o 18 4 0 4780.45 4364.02 84.18 o 20 4 0 9181.73 9153.13 173.03 o 22 4 0 7052.02 7083.97 210.30 o 24 4 0 6790.24 6676.84 187.54 o 26 4 0 543.71 437.84 76.43 o 28 4 0 822.85 877.53 94.86 o 30 4 0 1250.04 1311.77 113.10 o 32 4 0 801.10 843.41 98.90 o 34 4 0 700.34 730.97 98.90 o 36 4 0 254.36 269.46 85.69 o 38 4 0 74.56 57.12 205.65 o 40 4 0 522.00 754.05 154.24 o 42 4 0 876.58 765.47 154.24 o 1 5 0 1089.82 1013.41 30.14 o 3 5 0 12244.31 12294.14 108.76 o 5 5 0 1661.33 1496.64 36.11 o 7 5 0 1414.44 1852.21 50.98 o 9 5 0 512.12 484.97 28.45 o 11 5 0 5786.12 5604.48 169.20 o 13 5 0 4594.10 4932.91 76.47 o 15 5 0 320.20 182.16 48.62 o 17 5 0 7949.01 8164.25 142.68 o 19 5 0 5129.99 5016.32 197.08 o 21 5 0 7252.05 7027.83 191.58 o 23 5 0 1496.77 1481.57 111.03 o 25 5 0 2094.76 2108.51 122.75 o 27 5 0 3485.61 3311.83 365.60 o 29 5 0 1262.72 1414.46 171.37 o 31 5 0 1071.46 1135.67 116.93 o 33 5 0 1989.51 2143.39 154.24 o 35 5 0 1091.29 1009.91 112.89 o 37 5 0 291.42 278.45 86.78 o 39 5 0 1079.56 1233.54 127.19 o 0 6 0 30.29 33.29 25.97 o 2 6 0 1586.55 1767.14 42.27 o 4 6 0 6087.78 6100.33 76.71 o 6 6 0 4336.97 4495.95 68.55 o 8 6 0 9322.44 9526.78 111.14 o 10 6 0 6824.14 6555.07 91.54 o 12 6 0 3831.55 3458.61 74.17 o 14 6 0 13489.90 13331.45 167.28 o 16 6 0 407.25 516.37 74.65 o 18 6 0 606.41 560.77 179.94 o 20 6 0 682.92 574.40 80.48 o 22 6 0 38.02 38.02 58.47 o 24 6 0 1687.40 1704.35 231.36 o 26 6 0 2942.02 3063.86 182.80 o 28 6 0 1403.44 1430.46 120.98 o 30 6 0 527.92 560.70 98.41 o 32 6 0 743.70 856.87 110.59 o 34 6 0 5.10 41.49 76.43 o 36 6 0 63.96 148.52 80.79 o 38 6 0 181.61 205.65 125.67 o 1 7 0 4292.32 4631.79 72.63 o 3 7 0 12184.50 12343.16 123.69 o 5 7 0 351.79 408.57 30.63 o 7 7 0 7709.12 7521.50 103.32 o 9 7 0 11999.26 12378.79 192.94 o 11 7 0 12199.13 12100.78 160.78 o 13 7 0 1818.54 1931.93 93.89 o 15 7 0 540.50 449.43 99.97 o 17 7 0 746.94 757.40 86.78 o 19 7 0 261.22 300.56 69.91 o 21 7 0 2217.18 2028.09 165.66 o 23 7 0 13.66 49.63 64.25 o 25 7 0 1474.89 1518.11 127.19 o 27 7 0 420.99 519.26 154.24 o 29 7 0 2016.50 1919.60 143.35 o 31 7 0 1309.80 1479.30 135.27 o 33 7 0 948.34 1088.46 122.75 o 35 7 0 609.77 531.26 148.52 o 37 7 0 9.26 -97.11 97.11 o 0 8 0 15969.93 16156.28 219.66 o 2 8 0 1022.67 1088.94 65.14 o 4 8 0 1536.80 1601.08 57.19 o 6 8 0 6727.53 6985.13 154.44 o 8 8 0 5501.43 5585.16 110.73 o 10 8 0 16.61 34.13 40.75 o 12 8 0 1463.69 1514.92 145.68 o 14 8 0 514.16 462.34 61.14 o 16 8 0 966.24 925.42 100.02 o 18 8 0 2097.83 2309.29 134.91 o 20 8 0 1181.94 1291.16 117.14 o 22 8 0 724.61 798.20 182.80 o 24 8 0 745.33 711.33 102.94 o 26 8 0 1631.87 1499.06 133.11 o 28 8 0 1079.64 1265.47 126.81 o 30 8 0 447.40 507.62 100.74 o 32 8 0 421.15 422.72 137.10 o 34 8 0 19.31 177.09 114.25 o 1 9 0 2858.62 2997.59 75.48 o 3 9 0 6441.86 6639.90 110.20 o 5 9 0 8.15 25.29 43.86 o 7 9 0 54.92 117.11 48.87 o 9 9 0 172.46 72.74 67.68 o 11 9 0 1591.77 1625.18 95.29 o 13 9 0 2350.53 2562.15 109.71 o 15 9 0 381.85 249.65 73.99 o 17 9 0 195.24 221.58 75.48 o 19 9 0 2743.75 2957.17 213.93 o 21 9 0 2792.84 3171.88 169.51 o 23 9 0 3032.46 3465.12 183.49 o 25 9 0 1870.06 1874.55 182.80 o 27 9 0 3.98 110.99 82.83 o 29 9 0 115.89 51.41 108.54 o 31 9 0 12.12 68.55 108.54 o 0 10 0 1320.78 1300.49 96.69 o 2 10 0 913.75 1098.34 94.35 o 4 10 0 2619.33 2980.15 442.43 o 6 10 0 3721.20 3563.63 122.93 o 8 10 0 1359.27 1404.96 94.62 o 10 10 0 797.48 850.81 79.95 o 12 10 0 10.75 39.99 51.15 o 14 10 0 56.70 153.46 73.99 o 16 10 0 485.82 314.19 131.39 o 18 10 0 1117.70 1339.71 217.07 o 20 10 0 753.65 865.79 112.89 o 22 10 0 251.63 370.36 142.81 o 24 10 0 92.54 177.78 80.97 o 26 10 0 176.29 451.29 131.39 o 3 11 0 475.76 719.77 125.67 o 5 11 0 779.17 901.42 94.86 o 7 11 0 936.32 867.91 94.86 o 9 11 0 250.07 339.14 74.65 o 11 11 0 738.07 700.88 92.64 o 13 11 0 1788.07 1976.91 149.29 o 15 11 0 1063.81 1302.07 179.94 o 17 11 0 227.95 350.37 89.21 o 19 11 0 325.67 614.91 110.59 o 21 11 0 1016.77 942.56 159.95 o 8 12 0 311.20 302.76 102.82 o 10 12 0 696.49 825.25 102.94 o 12 12 0 704.98 851.16 142.81 o -43 1 1 11.47 57.12 91.40 o -41 1 1 221.87 348.46 114.25 o -39 1 1 41.89 217.07 97.11 o -37 1 1 0.03 56.25 85.69 o -35 1 1 104.45 100.84 47.75 o -33 1 1 537.52 557.22 61.34 o -31 1 1 12.22 23.75 59.46 o -29 1 1 46.14 11.05 42.05 o -27 1 1 233.61 154.09 37.49 o -25 1 1 37.18 36.24 30.44 o -23 1 1 584.97 645.13 43.51 o -21 1 1 1048.30 1131.52 49.18 o -19 1 1 527.84 412.08 32.02 o -17 1 1 10488.08 10857.29 123.39 o -15 1 1 15313.39 15702.18 151.18 o -13 1 1 15071.33 15163.86 141.98 o -11 1 1 44868.29 44517.03 327.98 o -9 1 1 11693.82 11294.73 127.42 o -7 1 1 9839.83 10262.60 96.31 o -5 1 1 1351.41 1506.06 29.20 o -3 1 1 1049.95 947.51 119.96 o -1 1 1 80.77 22.85 9.51 o 1 1 1 1235.67 716.86 211.36 o 3 1 1 10590.82 9835.06 137.10 o 5 1 1 3575.31 3360.72 45.05 o 7 1 1 3453.82 3635.04 47.57 o 9 1 1 11648.95 11157.30 172.33 o 11 1 1 2858.37 2696.77 51.18 o 13 1 1 8315.75 8844.62 168.12 o 15 1 1 9415.12 9586.05 157.48 o 17 1 1 1167.59 1295.20 44.42 o 19 1 1 889.70 1019.08 45.03 o 21 1 1 1742.72 1902.24 79.98 o 23 1 1 2363.52 2160.64 65.75 o 25 1 1 846.87 888.85 52.32 o 27 1 1 51.89 43.35 33.38 o 29 1 1 9.79 1.37 33.55 o 31 1 1 1402.03 1234.44 66.40 o 33 1 1 0.54 37.60 40.66 o 35 1 1 5.02 -56.14 194.22 o 37 1 1 11.05 72.88 64.38 o 39 1 1 188.97 125.20 145.67 o -44 2 1 4.32 257.06 102.82 o -42 2 1 51.03 297.05 114.25 o -40 2 1 7.50 199.94 102.82 o -38 2 1 239.96 270.18 73.99 o -36 2 1 0.01 -34.87 99.97 o -34 2 1 0.28 8.57 56.55 o -32 2 1 10.68 1.97 37.78 o -30 2 1 1034.42 993.69 70.46 o -28 2 1 673.37 586.36 59.18 o -26 2 1 685.04 800.42 62.18 o -24 2 1 1712.94 1819.13 63.66 o -22 2 1 325.61 226.31 36.28 o -20 2 1 1215.38 1119.01 46.02 o -18 2 1 294.08 394.95 30.80 o -16 2 1 3616.36 3830.11 126.98 o -14 2 1 2261.15 2209.67 47.20 o -12 2 1 3529.45 3286.17 54.05 o -10 2 1 69.86 37.96 17.13 o -8 2 1 11190.28 11333.19 111.86 o -6 2 1 15334.51 15171.29 134.06 o -4 2 1 16922.33 17099.63 142.04 o -2 2 1 72957.82 72301.40 544.10 o 0 2 1 87377.14 84070.95 788.51 o 2 2 1 20167.19 20880.07 131.46 o 4 2 1 233.99 265.13 14.66 o 6 2 1 4775.28 4862.86 88.37 o 8 2 1 73.24 110.42 27.83 o 10 2 1 3718.14 4030.10 67.86 o 12 2 1 9605.83 9956.75 130.80 o 14 2 1 11587.26 13033.05 340.53 o 16 2 1 3435.44 3618.38 67.39 o 18 2 1 452.49 581.25 35.83 o 20 2 1 232.18 213.42 29.89 o 22 2 1 41.71 89.35 28.63 o 24 2 1 4.94 -2.14 31.12 o 26 2 1 0.63 -1.05 31.27 o 28 2 1 9.21 15.48 42.05 o 30 2 1 97.79 40.58 58.47 o 32 2 1 110.88 5.71 56.55 o 34 2 1 112.17 61.80 65.83 o 36 2 1 401.78 380.47 78.07 o 38 2 1 807.01 813.76 111.39 o 40 2 1 195.49 198.13 76.43 o 42 2 1 362.12 325.21 89.21 o -41 3 1 103.00 74.26 68.67 o -39 3 1 90.51 204.79 154.24 o -37 3 1 89.15 117.95 68.31 o -35 3 1 130.44 94.00 65.83 o -33 3 1 1.97 42.01 62.84 o -31 3 1 1.97 7.62 54.42 o -29 3 1 144.97 110.24 42.80 o -27 3 1 2354.94 2447.79 120.51 o -25 3 1 3082.16 3056.52 99.20 o -23 3 1 1651.60 1571.86 75.47 o -21 3 1 33.78 -26.48 30.27 o -19 3 1 5914.35 6152.61 94.23 o -17 3 1 638.02 661.95 36.90 o -15 3 1 3650.20 3655.52 64.97 o -13 3 1 6692.47 7072.93 102.11 o -11 3 1 4548.21 5080.67 101.42 o -9 3 1 1789.29 1917.79 45.80 o -7 3 1 4352.65 4393.51 55.54 o -5 3 1 9211.76 9232.42 78.02 o -3 3 1 20841.10 21766.22 143.85 o -1 3 1 516.70 606.79 19.61 o 1 3 1 27722.21 26386.72 168.15 o 3 3 1 19254.70 19911.88 135.25 o 5 3 1 652.01 598.97 22.19 o 7 3 1 1197.64 1217.95 35.54 o 9 3 1 2053.89 2278.52 51.13 o 11 3 1 573.10 571.08 31.71 o 13 3 1 1860.85 2193.48 96.92 o 15 3 1 433.28 497.55 31.99 o 17 3 1 18906.39 20239.06 195.92 o 19 3 1 227.18 259.05 28.93 o 21 3 1 413.90 476.82 39.53 o 23 3 1 0.06 15.93 26.05 o 25 3 1 356.01 345.33 49.88 o 27 3 1 800.06 887.75 219.93 o 29 3 1 256.25 228.50 68.67 o 31 3 1 572.86 565.40 86.78 o 33 3 1 399.50 480.33 87.77 o 35 3 1 3.54 8.57 77.12 o 37 3 1 126.94 120.27 117.11 o 39 3 1 17.17 34.27 108.54 o 41 3 1 23.00 16.21 94.26 o 43 3 1 185.03 291.34 119.96 o -42 4 1 2.33 22.85 102.82 o -40 4 1 45.93 281.86 82.73 o -38 4 1 12.09 60.82 68.31 o -36 4 1 76.30 130.43 119.96 o -34 4 1 41.70 -38.70 61.73 o -32 4 1 8.99 64.98 64.25 o -30 4 1 348.18 332.21 72.71 o -28 4 1 165.86 117.11 60.59 o -26 4 1 718.36 796.27 88.59 o -24 4 1 3345.53 3457.90 163.69 o -22 4 1 460.81 375.58 48.39 o -20 4 1 449.32 398.83 45.69 o -18 4 1 4.59 -27.04 27.55 o -16 4 1 198.19 257.22 27.05 o -14 4 1 1675.27 1748.83 66.79 o -12 4 1 601.83 641.91 36.68 o -10 4 1 478.41 475.09 25.16 o -8 4 1 3198.59 3411.97 53.68 o -6 4 1 137.24 157.95 15.63 o -4 4 1 9152.80 9330.63 82.91 o -2 4 1 1746.72 1619.19 32.66 o 0 4 1 1122.49 1242.09 40.02 o 2 4 1 929.91 1132.92 27.66 o 4 4 1 887.75 917.51 26.48 o 6 4 1 65.31 123.64 15.74 o 8 4 1 4.93 20.54 11.43 o 10 4 1 44.44 71.17 26.20 o 12 4 1 5738.58 5982.75 99.08 o 14 4 1 165.65 148.05 29.51 o 16 4 1 3453.41 3492.88 97.68 o 18 4 1 1500.59 1550.79 51.41 o 20 4 1 3108.97 2848.64 89.40 o 22 4 1 573.16 542.67 56.09 o 24 4 1 473.97 456.79 76.43 o 26 4 1 116.67 152.16 65.83 o 28 4 1 188.47 100.75 66.56 o 30 4 1 15.07 103.31 94.26 o 32 4 1 310.86 233.92 78.69 o 34 4 1 0.01 81.09 72.37 o 36 4 1 1067.43 1356.77 125.22 o 38 4 1 406.87 403.92 93.32 o 40 4 1 42.74 127.76 82.73 o -41 5 1 20.14 -11.42 102.82 o -39 5 1 179.25 213.79 80.48 o -37 5 1 73.89 78.74 73.99 o -35 5 1 116.43 206.97 78.69 o -33 5 1 477.36 390.66 88.59 o -31 5 1 137.88 191.37 72.71 o -29 5 1 611.09 585.15 88.59 o -27 5 1 62.44 117.57 62.51 o -25 5 1 271.88 208.51 64.63 o -23 5 1 3.19 97.11 60.59 o -21 5 1 7632.90 7389.35 319.90 o -19 5 1 47.45 68.83 32.85 o -17 5 1 83.17 166.66 37.91 o -15 5 1 10547.19 11471.62 127.49 o -13 5 1 539.33 644.70 57.04 o -11 5 1 103.21 126.92 20.76 o -9 5 1 2870.88 3210.09 71.27 o -7 5 1 5535.13 5750.27 68.68 o -5 5 1 2555.47 2645.17 57.01 o -3 5 1 12.03 20.92 13.79 o -1 5 1 282.16 174.16 17.77 o 1 5 1 0.51 0.24 13.79 o 3 5 1 136.50 157.98 18.06 o 5 5 1 33097.61 36290.32 241.59 o 7 5 1 1461.27 1644.82 48.59 o 9 5 1 193.12 209.52 21.19 o 11 5 1 2458.16 2608.24 59.39 o 13 5 1 155.24 135.69 31.71 o 15 5 1 1013.75 1165.03 162.81 o 17 5 1 15.83 -8.25 53.53 o 19 5 1 70.67 68.94 57.64 o 21 5 1 3094.70 3261.04 308.47 o 23 5 1 1.08 -7.62 60.19 o 25 5 1 68.56 8.85 62.51 o 27 5 1 99.25 -9.58 62.51 o 29 5 1 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