#------------------------------------------------------------------------------ #$Date: 2016-06-25 04:21:11 +0300 (Sat, 25 Jun 2016) $ #$Revision: 183914 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020538.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_2020538 _cell_angle_alpha 90.000 _cell_angle_beta 98.477 _cell_angle_gamma 90.000 _cell_length_a 15.3542 _cell_length_b 7.9565 _cell_length_c 24.8986 _exptl_crystal_F_000 1676.00 _reflns_d_resolution_high 0.7265 _cod_data_source_file fn3217Isup2.hkl _cod_data_source_block I _shelx_title ' tw1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.47 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 0 -6 142986.84 145090.47 370.39 o 0 0 -8 6.55 57.86 38.63 o 0 0 10 4399.32 2787.27 52.42 o 0 0 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5 3296.78 3070.14 92.47 o -11 0 3 8852.25 8175.74 109.56 o -11 0 1 12349.58 12406.91 118.48 o -11 0 -1 7060.66 6547.04 87.18 o 11 0 3 11598.63 11650.90 139.03 o -11 0 -5 11571.39 10575.76 134.35 o 11 0 7 1016.70 1079.26 79.50 o 11 0 9 2347.92 2318.95 90.98 o -11 0 -11 5.65 83.59 86.19 o -11 0 -13 2387.44 2503.61 119.37 o 11 0 15 391.53 601.43 98.01 o 11 0 17 175.79 107.21 104.87 o 11 0 19 947.91 839.31 162.46 o 11 0 21 13.35 12.86 159.03 o 11 0 23 961.51 1213.51 246.08 o 11 0 25 342.64 114.28 230.37 o 11 -1 -29 679.19 817.43 325.78 o 11 1 -28 2330.86 2421.86 205.49 o 11 1 -27 37.30 266.81 118.17 o 11 1 -26 2506.50 2950.73 145.93 o 11 1 -25 617.85 663.78 115.21 o 11 -1 -24 841.36 950.98 117.87 o 11 1 -23 1686.13 1512.32 121.90 o 11 1 -22 2083.01 2240.26 116.64 o 11 1 -21 532.01 694.55 81.07 o 11 1 -20 170.93 251.41 73.64 o 11 1 -19 2424.51 2384.20 89.85 o 11 1 -18 1523.45 1420.35 77.90 o 11 -1 -17 2480.42 2344.70 83.60 o 11 1 -16 1553.87 1662.87 75.91 o 11 1 -15 306.46 354.78 53.77 o 11 1 -14 10828.27 10650.92 111.31 o -11 1 13 798.32 1027.66 49.44 o -11 1 12 13743.37 12486.86 110.45 o -11 1 11 6271.52 6033.99 99.89 o -11 1 10 6036.96 6469.32 94.81 o -11 -1 9 9129.45 9110.88 103.18 o 11 -1 -8 5864.23 5920.59 81.15 o -11 -1 7 4595.94 4862.60 69.15 o -11 1 6 4080.05 4098.27 71.47 o -11 -1 5 13372.93 12886.72 109.83 o -11 1 4 361.73 450.31 55.66 o -11 -1 3 6847.00 6715.15 83.82 o -11 -1 2 8027.49 7677.87 89.80 o -11 -1 1 311.53 527.84 55.92 o 11 1 0 13824.97 13152.45 126.39 o -11 1 -1 4491.60 4390.68 88.27 o -11 -1 -2 6744.18 6780.10 112.65 o -11 -1 -3 7907.05 7483.59 95.66 o -11 -1 -4 13035.29 11363.24 84.61 o 11 1 5 4638.31 4606.46 78.02 o 11 1 6 6060.12 5936.27 84.14 o 11 1 7 9374.05 8875.26 109.63 o 11 1 8 588.58 780.42 57.27 o 11 1 9 10084.92 9547.58 108.52 o 11 1 10 413.78 510.50 59.18 o 11 1 11 1166.07 1134.99 66.12 o 11 1 12 2441.61 2407.81 78.73 o 11 1 13 1549.36 1435.16 73.11 o -11 -1 -14 3336.20 2946.50 99.30 o 11 1 15 117.15 201.46 82.47 o -11 -1 -16 760.49 815.62 88.65 o -11 -1 -17 1569.56 1419.20 106.98 o -11 -1 -18 1994.78 1645.77 113.29 o -11 -1 -19 730.59 701.57 103.11 o -11 -1 -20 796.62 971.50 109.17 o 11 -1 21 1732.48 1571.06 126.50 o 11 -1 22 42.00 139.36 122.87 o 11 1 23 1583.48 1365.38 295.84 o 11 1 24 512.70 360.11 274.36 o -11 -2 29 868.43 1358.44 313.21 o 11 -2 -28 283.86 451.46 207.34 o 11 2 -27 2634.71 2742.52 162.88 o 11 -2 -26 762.58 1060.05 117.70 o 11 -2 -25 2976.31 3153.70 136.63 o 11 2 -24 1205.42 1356.08 114.93 o 11 2 -23 3599.78 3605.57 123.32 o 11 2 -22 112.31 857.85 207.19 o 11 2 -22 1694.02 1770.25 103.21 o 11 2 -21 4290.12 4296.51 113.89 o 11 2 -20 934.97 1167.02 86.91 o 11 2 -19 1668.21 1575.31 84.55 o 11 2 -18 2581.68 2492.17 89.79 o 11 2 -17 3628.04 3316.42 94.40 o 11 2 -16 1107.46 993.60 73.27 o 11 2 -15 340.27 301.85 63.66 o -11 2 14 152.51 107.89 59.79 o 11 -2 -13 859.47 845.30 67.19 o 11 -2 -12 1130.17 1098.88 63.10 o 11 2 -11 1675.30 1712.90 49.68 o 11 2 -10 2299.68 2319.40 70.30 o -11 2 9 3980.69 4200.48 83.26 o 11 2 -8 1887.62 2106.19 61.05 o -11 -2 7 3547.34 3784.70 71.99 o -11 -2 6 533.32 794.77 58.52 o 11 2 -6 8585.15 8876.48 97.13 o -11 2 5 559.99 691.87 42.41 o 11 2 -4 2139.11 2209.72 54.95 o -11 2 3 308.49 312.79 47.95 o -11 2 2 437.67 485.16 51.62 o -11 -2 1 2299.31 2357.95 65.42 o -11 -2 0 500.77 714.85 52.92 o 11 2 1 12238.04 12209.28 119.07 o 11 2 2 4832.94 4952.48 77.09 o 11 2 3 2345.55 2486.32 65.97 o 11 2 4 3860.40 4083.48 73.80 o 11 2 5 1753.46 1781.35 68.07 o 11 2 6 1242.67 1310.61 62.05 o -11 -2 -7 1204.56 1117.61 44.96 o -11 -2 -8 1185.93 1137.11 61.63 o 11 2 9 122.55 101.03 50.36 o 11 2 10 234.81 273.34 61.60 o 11 2 11 1075.45 1110.14 71.92 o -11 -2 -12 4268.47 3657.98 94.90 o 11 2 13 3623.29 3120.49 95.16 o 11 2 14 2208.81 2060.13 88.49 o 11 2 15 1178.38 1061.94 80.89 o 11 2 16 4232.80 3990.29 124.74 o -11 -2 -17 2409.20 2154.64 118.85 o -11 -2 -18 4313.49 3980.26 159.93 o -11 -2 -19 1556.32 1318.27 131.54 o -11 -2 -20 2395.70 2239.49 146.01 o -11 -2 -21 565.82 748.91 118.57 o 11 2 22 1858.01 1809.79 163.08 o 11 2 23 376.89 248.50 186.28 o -11 -3 29 191.67 45.46 285.14 o -11 3 28 139.67 471.90 230.28 o 11 -3 -28 575.91 529.16 231.89 o 11 -3 -27 720.49 721.09 142.33 o 11 3 -26 771.63 859.46 119.11 o 11 3 -25 1505.46 1694.49 114.60 o 11 3 -24 3011.21 3280.43 126.65 o 11 3 -23 484.11 597.37 96.01 o 11 3 -22 5345.20 5520.97 140.03 o 11 3 -21 454.61 484.98 84.41 o 11 3 -20 2800.74 2706.41 104.58 o 11 3 -19 387.70 349.51 74.69 o 11 3 -18 1978.94 1707.59 86.40 o 11 3 -17 439.86 271.10 71.13 o -11 3 16 1588.38 1489.37 79.94 o 11 3 -15 1454.50 1279.14 80.53 o 11 3 -14 499.05 390.52 69.27 o -11 3 13 323.07 249.36 67.32 o 11 3 -12 1109.20 1041.27 63.00 o 11 3 -11 1147.13 1467.32 63.77 o 11 3 -10 8065.79 7651.39 100.16 o -11 -3 9 3134.32 2947.19 73.56 o 11 3 -8 3327.64 3194.94 75.18 o -11 -3 7 902.90 918.56 58.47 o -11 -3 6 531.55 632.94 55.42 o -11 3 5 1561.52 2046.07 64.67 o -11 -3 4 111.13 164.19 28.12 o -11 -3 4 1696.24 1825.36 57.75 o 11 3 -3 177.71 200.56 36.50 o 11 3 -2 172.75 243.15 38.96 o -11 -3 1 2413.38 2445.53 59.08 o 11 3 0 1504.08 1702.08 54.51 o 11 3 1 364.60 465.14 46.07 o 11 3 2 1299.01 1377.21 53.55 o 11 3 3 2579.40 2673.35 57.99 o 11 3 4 2208.86 2255.19 55.25 o 11 3 5 6905.41 6836.27 93.16 o 11 3 6 1055.89 1335.16 64.33 o 11 3 7 820.79 853.57 59.64 o 11 3 8 476.16 423.80 57.90 o 11 3 9 424.88 407.60 68.70 o 11 3 10 1988.60 1686.86 75.05 o -11 -3 -11 2162.98 1835.67 80.02 o 11 3 12 635.81 596.69 70.78 o 11 3 13 2809.18 2379.73 91.52 o 11 3 14 277.34 319.05 73.19 o 11 3 15 4006.82 3879.85 106.76 o 11 3 16 663.37 803.63 89.42 o 11 3 17 7864.18 7261.54 161.45 o -11 -3 -18 503.33 719.60 112.18 o -11 -3 -19 3857.75 3564.79 153.94 o -11 -3 -20 1061.02 1135.61 126.08 o -11 -3 -21 1077.81 1169.73 142.97 o 11 -3 22 606.19 376.32 197.48 o 11 -3 23 738.14 484.23 276.90 o 11 -3 24 130.45 8.67 258.25 o 11 -4 -27 660.44 643.78 309.61 o 11 -4 -26 282.54 222.01 134.26 o 11 -4 -25 1201.90 1389.69 144.54 o 11 4 -24 410.08 435.87 107.94 o 11 4 -23 1061.52 1192.77 116.53 o 11 4 -22 182.95 275.93 100.92 o 11 4 -21 2776.93 2899.68 121.55 o -11 4 20 345.81 315.43 80.93 o -11 4 19 2419.28 2597.98 99.71 o -11 4 18 128.41 188.93 76.52 o -11 4 17 275.51 297.94 72.00 o -11 4 16 571.22 527.19 72.82 o 11 -4 -15 177.53 160.66 67.09 o 11 4 -14 256.67 271.06 65.66 o 11 4 -13 332.01 409.34 66.07 o 11 4 -12 178.17 286.92 58.54 o -11 4 11 4551.78 4347.15 89.73 o 11 4 -10 543.11 710.55 60.77 o -11 -4 9 2241.50 2285.72 73.42 o 11 4 -8 443.39 562.40 58.86 o 11 4 -7 1351.78 1189.32 62.79 o 11 4 -6 11.55 126.15 52.62 o -11 -4 5 1727.03 1582.48 64.56 o 11 4 -4 143.83 253.53 51.32 o 11 4 -3 700.88 595.45 57.00 o 11 4 -2 1031.96 887.18 56.18 o 11 4 -1 196.20 175.66 49.58 o 11 4 0 2382.80 2017.67 54.34 o -11 -4 -1 9.93 95.78 40.51 o 11 4 2 1162.44 1047.26 51.44 o 11 4 3 420.40 476.54 53.14 o 11 4 4 3138.73 3178.01 81.46 o 11 4 5 429.89 675.72 63.41 o 11 4 6 6067.63 5731.68 108.85 o 11 4 7 169.20 273.03 74.47 o 11 4 8 232.20 421.10 77.57 o -11 -4 -9 370.34 310.59 81.45 o 11 4 10 258.33 169.71 79.96 o 11 4 11 802.95 692.54 83.39 o 11 4 12 190.97 246.29 79.39 o 11 4 13 187.32 274.26 81.24 o 11 4 14 3562.05 3611.09 116.88 o 11 4 15 342.23 422.92 87.18 o 11 4 16 4093.87 4179.74 140.58 o 11 4 17 124.04 250.68 109.04 o 11 4 18 1383.39 1281.23 125.06 o -11 -4 -19 424.34 332.65 132.22 o -11 -4 -20 1735.25 1790.69 240.95 o 11 -4 21 290.01 161.07 277.80 o 11 -5 -25 108.72 299.21 175.81 o 11 -5 -24 732.21 778.38 148.66 o 11 -5 -23 579.71 667.11 119.82 o 11 -5 -22 972.88 1094.23 116.07 o 11 5 -21 363.51 463.89 90.66 o 11 5 -20 1594.47 1763.88 106.49 o 11 5 -19 1122.21 1041.37 95.86 o 11 5 -18 1241.70 1262.09 95.61 o 11 5 -17 48.59 91.19 81.66 o 11 5 -16 1764.88 1600.21 95.09 o 11 5 -15 562.85 708.96 83.00 o 11 5 -14 758.57 548.28 77.82 o 11 5 -13 146.23 248.39 72.74 o 11 5 -12 1545.27 1493.23 84.64 o 11 -5 -11 492.63 439.41 62.54 o 11 5 -10 3784.61 3493.15 87.17 o -11 5 9 936.46 1061.66 67.80 o -11 -5 8 2336.65 2123.08 78.78 o 11 5 -7 1817.35 1956.79 75.19 o -11 -5 6 495.19 686.20 62.65 o 11 5 -5 3201.41 3142.21 81.60 o 11 5 -4 278.35 422.95 58.58 o 11 5 -3 304.67 397.09 57.55 o 11 5 -2 308.34 419.46 67.15 o 11 5 -1 237.54 323.02 66.27 o 11 5 0 4344.68 4142.05 86.40 o 11 5 1 708.62 811.45 65.13 o 11 5 2 2117.50 2019.61 77.88 o 11 5 3 2242.42 2081.34 79.43 o 11 5 4 643.17 819.96 82.32 o 11 5 5 3934.85 3847.05 110.61 o 11 5 6 377.90 632.03 84.98 o 11 5 7 1414.97 1399.91 93.73 o 11 5 8 188.73 234.05 78.87 o 11 5 9 514.69 285.69 80.76 o 11 5 10 543.00 678.68 87.07 o 11 5 11 1474.43 1259.12 95.25 o 11 5 12 41.40 122.13 83.70 o -11 -5 -13 1566.37 1478.90 99.81 o 11 5 14 847.49 852.65 95.19 o 11 5 15 2348.46 2497.89 114.03 o 11 5 16 531.89 520.25 109.48 o 11 5 17 1424.25 1392.85 134.61 o 11 5 18 624.95 724.31 171.47 o 11 5 19 982.20 508.98 275.23 o -11 6 24 109.84 -41.88 432.26 o 11 -6 -23 1378.20 1491.11 224.18 o 11 -6 -22 892.21 876.11 173.69 o 11 -6 -21 563.52 656.45 130.04 o 11 6 -20 1086.49 1158.33 117.23 o 11 6 -19 512.20 539.21 99.16 o 11 6 -18 151.86 218.32 89.42 o 11 6 -17 11.30 43.19 87.37 o 11 6 -16 146.29 184.69 86.62 o 11 6 -15 915.04 945.11 93.29 o 11 6 -14 145.48 175.95 81.39 o 11 6 -13 2013.59 1876.62 102.51 o -11 -6 12 866.50 881.57 90.10 o -11 -6 11 652.38 737.33 85.53 o -11 6 10 1401.18 1456.61 82.33 o -11 -6 9 1947.23 2008.41 90.33 o -11 -6 8 1531.66 1552.54 85.29 o -11 6 7 1306.80 1388.37 90.13 o -11 -6 6 1660.70 1683.49 91.54 o -11 -6 5 1683.42 1620.97 89.77 o 11 6 -4 1292.62 1278.72 84.29 o 11 6 -3 444.56 504.02 78.78 o 11 6 -2 315.05 366.68 76.21 o 11 6 -1 1783.30 1763.66 89.16 o -11 -6 0 1991.84 1937.93 90.53 o 11 6 1 2424.09 2194.01 89.32 o 11 6 2 1576.36 1592.25 88.50 o 11 6 3 2050.77 1970.84 101.34 o 11 6 4 2102.98 2115.06 91.08 o 11 6 5 1843.40 1805.38 96.94 o 11 6 6 791.63 907.10 88.78 o 11 6 7 1209.17 1123.48 91.60 o -11 -6 -8 1572.15 1399.56 97.96 o 11 6 9 157.53 281.93 85.55 o 11 6 10 643.60 695.93 92.44 o 11 6 11 215.32 201.12 88.02 o 11 6 12 16.22 -57.58 96.17 o 11 6 13 106.37 42.84 99.33 o 11 6 14 692.34 444.54 103.88 o 11 6 15 1563.99 1301.08 160.10 o 11 6 16 829.14 1146.34 187.05 o 11 6 17 1309.80 1020.49 223.21 o 11 6 18 1116.15 1354.91 338.13 o -11 7 21 912.54 1354.83 397.56 o 11 7 -20 33.87 93.00 151.47 o 11 7 -19 164.91 153.25 147.74 o 11 7 -18 45.38 95.23 142.09 o 11 -7 -17 193.95 349.99 121.94 o 11 7 -16 1178.68 1126.86 113.97 o 11 7 -15 231.70 563.75 96.38 o 11 7 -14 4176.61 4284.29 143.81 o 11 7 -13 426.12 859.41 103.68 o -11 -7 12 2121.95 2295.44 118.20 o -11 -7 11 1092.87 1078.77 102.02 o -11 -7 10 1927.07 1935.85 99.60 o 11 7 -9 1009.91 1247.81 90.23 o -11 -7 8 2344.40 2388.20 102.86 o -11 -7 7 1683.82 1625.56 96.62 o -11 7 6 650.62 726.47 86.46 o -11 7 5 1424.00 1418.35 97.12 o -11 7 4 911.45 948.18 89.87 o 11 7 -3 567.49 511.12 84.64 o -11 7 2 835.76 888.63 84.52 o -11 7 1 855.04 727.67 82.39 o 11 7 0 2023.15 2072.00 95.63 o 11 7 1 934.75 1183.13 102.27 o 11 7 2 2457.50 2539.70 117.59 o 11 7 3 2012.06 2195.45 116.14 o -11 7 -4 1480.82 1655.63 110.36 o 11 7 5 1512.94 1558.20 121.65 o 11 7 6 1478.12 1575.27 122.60 o 11 7 7 1787.62 2153.06 130.80 o 11 7 8 539.20 864.71 114.67 o 11 7 9 3117.86 3145.61 132.97 o 11 7 10 229.72 495.06 104.47 o 11 7 11 801.87 874.74 141.73 o 11 7 12 279.22 203.87 150.82 o 11 7 13 65.19 38.14 178.70 o 11 7 14 237.55 173.45 180.91 o -11 -7 -15 23.02 -32.16 235.11 o -11 -7 -16 1021.42 752.45 408.75 o 11 -8 -16 109.28 94.90 271.25 o 11 -8 -15 1669.14 1430.88 304.27 o -11 8 14 478.09 498.06 247.30 o 11 -8 -13 1991.07 1343.39 275.54 o -11 8 12 1546.20 1459.92 199.47 o -11 8 11 3105.53 2597.14 214.45 o 11 8 -10 251.80 486.33 116.72 o 11 8 -9 2103.26 2033.81 151.12 o 11 8 -8 1552.55 1613.99 129.90 o 11 8 -7 521.55 994.38 103.49 o 11 8 -6 4058.25 4000.16 136.91 o 11 8 -5 109.62 482.00 96.45 o -11 8 4 446.95 517.70 96.84 o -11 8 3 73.85 134.42 92.87 o -11 8 2 71.51 154.36 87.11 o -11 8 1 611.65 603.42 95.18 o -11 8 0 155.98 451.80 100.46 o -11 8 -1 5096.33 5106.07 150.79 o -11 8 -2 355.61 991.92 122.99 o -11 8 -3 2182.77 2144.73 162.63 o -11 8 -4 1451.71 1594.85 195.72 o 11 8 5 339.20 603.03 287.08 o 11 8 6 2349.86 2086.83 342.34 o 11 8 7 1165.60 1342.80 324.54 o 11 8 8 1367.60 1107.44 318.48 o -11 9 6 337.92 460.92 210.44 o -11 9 5 871.40 887.30 219.18 o -11 -9 4 81.89 141.20 200.25 o -11 -9 3 538.60 440.36 186.67 o -11 -9 2 633.23 882.49 269.65 o 11 9 1 470.84 338.53 283.84 o 11 9 2 619.66 587.83 295.92 o 11 9 3 357.08 602.02 306.64 o 12 0 -26 1064.78 1137.38 207.67 o 12 0 -24 239.60 170.87 140.13 o 12 0 -22 1908.20 2273.61 154.17 o 12 0 -20 4903.97 4736.49 175.20 o 12 0 -18 6272.79 5881.29 201.20 o 12 0 -16 41.99 93.03 87.23 o 12 0 -14 1603.51 1382.75 100.42 o 12 0 -12 4564.04 4175.53 158.31 o -12 0 10 1805.13 1526.84 119.95 o -12 0 8 1348.22 1437.04 90.42 o -12 0 6 2924.78 2568.09 98.98 o -12 0 4 119.84 232.62 73.59 o -12 0 2 116.97 221.77 60.27 o -12 0 0 2120.82 2015.11 102.86 o -12 0 -2 1389.49 1652.71 89.50 o -12 0 -4 2648.57 2559.74 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