#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:01:08 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199071 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020778.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_2020778 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 33.1506 _cell_length_b 33.1506 _cell_length_c 16.6829 _exptl_crystal_F_000 8320.00 _reflns_d_resolution_high 0.8397 _cod_data_source_file fn3233Isup2.hkl _cod_data_source_block I _shelx_title ' x in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1190.91 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 2 0 79895.49 90429.64 2213.26 o 2 2 0 351604.75 406158.91 8540.17 o -2 4 0 259166.47 257687.16 4947.07 o 0 4 0 23085.97 33682.62 836.01 o 2 4 0 1267342.50 1156179.38 23035.79 o 4 4 0 13951.76 12505.23 435.86 o -4 6 0 134.82 1010.54 274.29 o -2 6 0 413176.34 442666.81 9391.76 o 0 6 0 208336.56 230579.50 4955.42 o 2 6 0 26054.12 33700.22 925.50 o 4 6 0 588246.00 628658.19 15117.83 o 6 6 0 2242.90 1514.92 379.14 o -6 8 0 51777.71 32955.48 1415.43 o -4 8 0 9855.49 9719.99 760.11 o -2 8 0 2192.02 6738.09 460.16 o 0 8 0 1030458.44 1022174.00 26382.38 o 2 8 0 80130.04 49046.49 1764.37 o 4 8 0 10791.69 13010.05 696.28 o 6 8 0 16717.43 19880.05 967.59 o 8 8 0 12533.28 10601.39 716.79 o -8 10 0 177677.95 181169.86 5570.14 o -6 10 0 50493.62 50901.45 1949.38 o -4 10 0 1975.94 2681.85 601.89 o 0 10 0 7474.63 5835.56 703.52 o 2 10 0 51804.45 57282.75 2298.53 o 4 10 0 9786.51 11973.03 762.54 o 6 10 0 299384.69 335250.06 8938.27 o 8 10 0 266246.97 270891.47 7352.36 o 10 10 0 24843.57 22613.83 1308.03 o -10 12 0 700.09 1307.12 664.86 o -8 12 0 134829.28 121295.20 3951.28 o -6 12 0 162397.06 150333.00 4714.63 o -4 12 0 11128.70 8478.05 1089.45 o -2 12 0 4238.79 6911.00 766.86 o 0 12 0 31311.83 39545.30 2359.51 o 2 12 0 10042.23 7162.93 1175.68 o 4 12 0 501317.50 458411.16 15007.75 o 6 12 0 226625.83 186847.02 5736.57 o 8 12 0 156229.11 159302.94 4539.98 o 10 12 0 32585.11 29369.98 1562.99 o 12 12 0 53428.77 44851.57 2097.84 o -12 14 0 2943.39 2122.86 825.75 o -10 14 0 89031.35 77103.34 2931.80 o -8 14 0 5260.11 4565.85 888.24 o -6 14 0 9037.54 10582.20 1055.25 o -4 14 0 9492.31 7970.21 933.95 o -2 14 0 478571.28 442284.56 12836.57 o 0 14 0 2814.96 3230.25 587.99 o 2 14 0 609238.75 567081.06 18453.80 o 4 14 0 195730.11 218509.69 7564.46 o 6 14 0 98607.34 96077.70 3815.13 o 8 14 0 461362.31 502133.06 14679.08 o 10 14 0 50.23 180.00 699.30 o 12 14 0 3933.22 3409.51 867.40 o 14 14 0 29022.85 29347.23 1841.61 o -14 16 0 5943.72 8085.54 1167.85 o -12 16 0 150118.33 148924.12 4990.88 o -10 16 0 25585.18 24974.17 1569.85 o -8 16 0 39116.07 38941.81 1950.40 o -6 16 0 228049.19 216083.59 7459.52 o -4 16 0 379024.19 411689.28 13544.07 o -2 16 0 45908.76 37625.44 1619.56 o 0 16 0 1397.71 3464.50 678.79 o 2 16 0 7602.09 7311.62 892.17 o 4 16 0 9012.14 10856.41 1407.20 o 6 16 0 2636.81 2614.59 977.99 o 8 16 0 44781.38 52094.50 2754.26 o 10 16 0 134628.67 134515.64 4559.15 o 12 16 0 241131.80 258002.61 8040.14 o 14 16 0 383.15 587.93 953.93 o 16 16 0 67366.91 64042.08 2978.34 o -16 18 0 4923.99 5090.44 1240.68 o -14 18 0 111195.23 108008.12 4608.83 o -12 18 0 55520.29 51127.72 2502.41 o -10 18 0 34435.45 35715.93 2005.47 o -8 18 0 2244.99 2435.96 1351.53 o -6 18 0 74202.66 76794.78 4386.33 o -4 18 0 10959.02 10465.79 1375.63 o -2 18 0 88428.02 85496.11 2840.49 o 0 18 0 2977.08 3105.05 533.18 o 2 18 0 370.74 1697.38 806.00 o 4 18 0 7275.79 9153.86 1303.11 o 6 18 0 108268.16 108403.93 4505.15 o 8 18 0 65006.11 57208.65 3029.17 o 10 18 0 130858.27 133790.56 5392.12 o 12 18 0 75988.51 79436.32 3925.32 o 14 18 0 132125.69 143526.50 5008.92 o 16 18 0 32.74 -941.52 1050.11 o 18 18 0 1536.65 2681.99 1161.76 o -18 20 0 170.43 1361.46 1200.14 o -16 20 0 14914.64 17086.08 1686.31 o -14 20 0 36315.04 38909.83 2984.53 o -12 20 0 11536.80 12793.42 1424.99 o -10 20 0 892.63 80.81 958.38 o -8 20 0 191666.11 204000.66 7348.25 o -6 20 0 94904.11 86547.06 5748.09 o -4 20 0 29312.68 28609.04 1708.98 o -2 20 0 122581.40 115745.63 3958.46 o 0 20 0 146140.69 142947.23 4728.35 o 2 20 0 171.72 -49.84 792.00 o 4 20 0 19209.16 18289.56 1433.52 o 6 20 0 109453.37 115835.21 4739.13 o 8 20 0 29900.81 32289.38 2334.22 o 10 20 0 36119.79 35103.79 2512.15 o 12 20 0 129313.55 131873.39 5482.60 o 14 20 0 20047.86 23954.81 4061.80 o 16 20 0 10255.46 10267.14 2065.60 o 18 20 0 13759.49 13015.14 1595.83 o 20 20 0 54817.53 56268.21 3484.34 o -20 22 0 7116.69 7199.90 1513.82 o -18 22 0 102656.97 109064.04 4458.25 o -16 22 0 13649.39 16705.32 1746.07 o -14 22 0 180.62 1457.06 1184.12 o -12 22 0 155586.66 159002.75 5505.62 o -10 22 0 232741.77 213266.08 15405.41 o -8 22 0 29039.63 33710.31 2379.65 o -6 22 0 28912.38 32287.19 1967.21 o -4 22 0 4601.98 4718.69 1051.11 o -2 22 0 20924.97 20793.84 1510.95 o 0 22 0 35555.42 32342.28 1842.24 o 2 22 0 370008.06 365497.78 11102.91 o 4 22 0 38.05 1239.85 993.72 o 6 22 0 5557.84 6975.03 1315.47 o 8 22 0 27453.38 27379.13 2331.46 o 10 22 0 2811.41 2160.58 1388.76 o 12 22 0 10002.75 14519.38 1930.70 o 14 22 0 6627.15 4413.00 1612.13 o 16 22 0 27652.82 30066.39 2563.75 o 18 22 0 74158.10 67813.60 3934.10 o 20 22 0 25709.39 24026.12 2855.58 o 22 22 0 37941.43 38154.70 2591.35 o -22 24 0 3897.10 5531.02 1637.13 o -20 24 0 23669.42 24409.49 2163.48 o -18 24 0 74593.30 78184.70 4714.86 o -16 24 0 23812.76 25928.63 2150.09 o -14 24 0 8199.94 8875.81 1559.19 o -12 24 0 21358.74 25455.71 1963.51 o -10 24 0 4168.30 2430.85 1366.18 o -8 24 0 10.23 536.83 1074.13 o -6 24 0 53913.69 55514.63 3500.99 o -4 24 0 211218.30 220055.16 7066.09 o -2 24 0 117101.19 120902.57 4365.18 o 0 24 0 122191.60 123248.43 7039.77 o 2 24 0 95468.77 90214.87 3698.15 o 4 24 0 4084.04 3285.32 1195.89 o 6 24 0 30198.29 25946.99 1837.10 o 8 24 0 28.46 -893.22 1317.56 o 10 24 0 13588.34 13621.22 1932.42 o 12 24 0 4426.71 4415.83 1604.95 o 14 24 0 21396.46 22874.82 2377.67 o 16 24 0 32031.74 29860.20 3318.37 o 18 24 0 12001.00 10455.49 1999.19 o 20 24 0 12024.77 15835.65 2284.26 o 22 24 0 781.95 2031.90 1840.48 o 24 24 0 24385.42 21816.77 2626.33 o -24 26 0 4281.63 5404.57 2216.64 o -22 26 0 3915.54 4122.42 1694.84 o -20 26 0 6527.25 5625.84 1688.93 o -18 26 0 1555.13 -323.78 1396.06 o -16 26 0 153.67 990.44 1499.02 o -14 26 0 24266.44 20869.06 1955.73 o -12 26 0 6552.37 3819.02 1115.17 o -10 26 0 3667.13 6446.02 1372.66 o -8 26 0 157850.83 162996.52 5675.67 o -6 26 0 94.21 -17.59 1093.61 o -4 26 0 101460.38 98130.70 3880.74 o -2 26 0 44702.48 42985.62 2666.67 o 0 26 0 534.84 1137.84 1247.73 o 2 26 0 1630.05 1382.19 1321.84 o 4 26 0 161589.61 156386.33 5499.64 o 6 26 0 12122.34 14209.47 1557.19 o 8 26 0 73.85 -236.39 1138.11 o 10 26 0 19295.81 20250.10 2265.27 o 12 26 0 801.74 -1429.03 1429.03 o 14 26 0 43189.32 36702.58 2916.12 o 16 26 0 3694.36 2921.63 1781.64 o 18 26 0 8944.83 10490.26 2166.27 o 20 26 0 36767.73 40487.59 3258.37 o 22 26 0 8811.40 9063.10 2306.45 o 24 26 0 10645.66 13293.42 2482.47 o 26 26 0 6158.63 4787.54 2168.49 o -26 28 0 68.11 1718.50 2177.06 o -24 28 0 1606.91 2585.54 2071.73 o -22 28 0 3367.47 4468.24 1740.14 o -20 28 0 221.73 -998.27 1508.04 o -18 28 0 17.72 -104.00 1462.70 o -16 28 0 23086.75 23155.64 2194.16 o -14 28 0 5625.57 3803.51 1897.89 o -12 28 0 1761.20 1948.21 1243.95 o -10 28 0 60992.16 65303.23 3262.06 o -8 28 0 12004.00 11236.98 2445.54 o -6 28 0 18004.10 19966.03 1781.96 o -4 28 0 6108.55 7053.23 1338.37 o -2 28 0 97452.19 97926.95 6599.76 o 0 28 0 60710.14 59731.26 3386.87 o 2 28 0 36847.68 37684.88 2376.09 o 4 28 0 24501.06 23462.55 1955.30 o 6 28 0 6938.34 7409.20 1407.87 o 8 28 0 70.97 -1125.89 1125.89 o 10 28 0 1109.59 1605.71 1241.46 o 12 28 0 439.41 8.17 1832.91 o 14 28 0 1410.17 1263.02 1772.81 o 16 28 0 42194.38 39946.83 3590.30 o 18 28 0 27337.03 26549.64 2820.83 o 20 28 0 2169.14 647.94 1920.34 o 22 28 0 11.79 -414.79 1948.94 o 24 28 0 2243.16 983.03 1947.21 o 26 28 0 747.06 -1948.86 1948.86 o -24 30 0 739.28 -875.23 2231.37 o -22 30 0 993.13 -1293.89 1872.15 o -20 30 0 6335.78 5458.85 1835.41 o -18 30 0 4357.22 4253.97 2023.86 o -16 30 0 425.94 1240.22 1304.78 o -14 30 0 19159.31 14509.31 2381.42 o -12 30 0 7189.94 6920.40 2360.70 o -10 30 0 9796.14 6238.89 1602.44 o -8 30 0 2977.41 2594.83 1699.06 o -6 30 0 52782.15 56136.66 2941.83 o -4 30 0 2383.13 5676.84 1626.81 o -2 30 0 102.88 -511.94 981.45 o 0 30 0 88328.03 82884.62 4654.63 o 2 30 0 11971.20 14425.79 2693.57 o 4 30 0 3836.83 3705.03 1417.96 o 6 30 0 15582.46 15576.93 1858.73 o 8 30 0 47391.56 51575.67 2909.17 o 10 30 0 710.36 -532.73 1282.98 o 12 30 0 55.40 -420.71 1718.29 o 14 30 0 47010.93 43264.95 3387.23 o 16 30 0 30166.06 29565.27 3781.03 o 18 30 0 15388.28 15439.09 3288.22 o 20 30 0 10628.41 13119.02 2621.93 o 22 30 0 6229.38 5197.31 2220.28 o 24 30 0 43.35 269.83 2070.41 o -22 32 0 1169.05 1319.09 2065.98 o -20 32 0 2088.89 -405.89 1715.18 o -18 32 0 9116.33 5126.75 2171.32 o -16 32 0 41063.95 32714.23 4122.72 o -14 32 0 113083.79 127616.10 5327.45 o -12 32 0 8.91 -1963.87 2012.46 o -10 32 0 2659.22 5008.09 1741.09 o -8 32 0 3010.80 3625.36 1699.42 o -6 32 0 247.63 157.24 1538.24 o -4 32 0 21319.91 26233.69 3916.88 o -2 32 0 799.56 -1063.37 1159.89 o 0 32 0 817.98 254.55 1517.57 o 2 32 0 1849.95 -643.85 1478.10 o 4 32 0 35996.10 35388.98 2518.37 o 6 32 0 852.61 2861.50 1513.03 o 8 32 0 564.59 1040.45 1720.24 o 10 32 0 37592.98 41022.88 3283.04 o 12 32 0 11500.28 7332.76 3947.93 o 14 32 0 353.73 158.18 1897.26 o 16 32 0 79.48 637.36 1961.92 o 18 32 0 7241.66 10669.12 2495.10 o 20 32 0 1593.72 1172.94 2498.31 o 22 32 0 18830.11 17848.45 2770.15 o -20 34 0 492.43 -1484.82 5317.08 o -18 34 0 75522.53 95185.58 6271.66 o -16 34 0 777.73 5014.31 2626.88 o -14 34 0 5494.26 2430.43 1978.06 o -12 34 0 14151.94 15210.83 2388.19 o -10 34 0 5289.54 -145.59 2265.07 o -8 34 0 461.54 -749.34 2356.47 o -6 34 0 16867.62 20728.96 3900.21 o -4 34 0 9131.16 9572.09 2568.84 o -2 34 0 34.72 -426.15 2097.31 o 0 34 0 12264.45 17174.09 2968.04 o 2 34 0 1153.49 -1943.84 1943.84 o 4 34 0 252.06 -3015.49 4977.70 o 6 34 0 43150.73 52905.95 11670.11 o 8 34 0 828.57 -397.32 2269.97 o 10 34 0 14068.13 13483.07 3681.29 o 12 34 0 1128.70 320.29 2680.99 o 14 34 0 117.07 -1605.69 2358.90 o 16 34 0 1789.70 1645.53 2436.66 o 18 34 0 12203.84 12182.19 2992.16 o 20 34 0 303.99 -4355.48 4355.48 o -16 36 0 23619.69 23928.13 3519.94 o -14 36 0 15576.44 19403.43 3321.90 o -12 36 0 24284.72 23417.27 4253.17 o -10 36 0 213.16 189.36 2370.43 o -8 36 0 27515.69 29539.63 3644.65 o -6 36 0 4.52 2349.35 2369.73 o -4 36 0 6417.28 4733.93 3170.58 o -2 36 0 6582.78 6074.35 2544.97 o 0 36 0 21663.78 21174.45 3219.75 o 2 36 0 5250.82 3204.50 5380.72 o 4 36 0 4438.02 4060.45 4800.93 o 6 36 0 156.65 1335.30 3197.29 o 8 36 0 1839.97 7619.07 2857.76 o 10 36 0 34120.74 35926.03 4022.87 o 12 36 0 1119.69 2724.39 2607.13 o 14 36 0 81.54 -1489.78 2630.99 o 16 36 0 4804.02 8242.61 3196.85 o -10 38 0 2133.77 3061.80 2794.24 o -8 38 0 657.35 -1524.78 2477.93 o -6 38 0 22542.80 17216.56 3286.05 o -4 38 0 9177.99 3649.06 3393.25 o -2 38 0 47797.29 42861.11 7014.03 o 0 38 0 1898.51 5993.65 3420.92 o 2 38 0 6721.79 10013.31 4390.84 o 4 38 0 1010.91 2908.45 3420.47 o 6 38 0 11876.70 8488.97 3962.19 o 8 38 0 3555.39 -640.36 6271.61 o 10 38 0 4297.59 4787.67 2841.78 o 0 1 1 206331.27 214781.19 4355.52 o 1 2 1 823243.69 816299.06 14346.57 o -2 3 1 23770.50 13489.75 275.67 o 0 3 1 192750.38 235683.92 3764.39 o 2 3 1 9161.95 9117.56 252.57 o -3 4 1 17898.80 16501.49 339.46 o -1 4 1 16854.26 17626.95 360.71 o 1 4 1 56600.77 48204.49 823.34 o 3 4 1 4651.61 5518.46 191.85 o -2 5 1 95073.02 78048.13 1192.06 o 0 5 1 445119.12 428098.03 6252.73 o 2 5 1 31924.60 28165.60 591.41 o 4 5 1 56979.45 55019.71 1001.33 o -5 6 1 169948.95 187152.16 3167.55 o -3 6 1 17523.28 14317.42 362.93 o -1 6 1 15465.42 12890.68 336.66 o 1 6 1 84923.45 47402.05 912.66 o 3 6 1 4989.28 5477.88 315.83 o 5 6 1 17854.20 21981.43 585.19 o -6 7 1 28737.52 24690.20 723.33 o -4 7 1 6386.73 10759.35 401.44 o -2 7 1 83801.73 75081.57 1279.49 o 0 7 1 650.92 330.59 186.86 o 2 7 1 1289465.88 1229345.75 23493.56 o 4 7 1 12543.53 15773.90 730.67 o -7 8 1 42291.35 33243.84 914.77 o -5 8 1 86105.92 71345.41 1590.88 o -3 8 1 100866.34 97908.63 1815.80 o -1 8 1 18592.44 16564.09 523.70 o 1 8 1 7041.97 8403.51 459.14 o 3 8 1 23198.66 26807.87 904.79 o 5 8 1 349780.44 323549.28 6061.06 o 7 8 1 66214.79 45985.97 1126.07 o -8 9 1 28111.86 28939.02 930.90 o -6 9 1 198.72 -209.74 262.51 o -4 9 1 6947.48 4962.22 372.02 o -2 9 1 393005.06 395015.31 7052.16 o 0 9 1 145519.50 157834.83 3205.33 o 2 9 1 289620.31 272948.22 5652.64 o 4 9 1 22774.99 29924.02 950.29 o 6 9 1 27182.12 27986.29 845.06 o 8 9 1 107306.91 94901.59 2100.00 o -9 10 1 175315.45 159108.53 3344.12 o -7 10 1 3484.55 4103.72 473.03 o -5 10 1 13209.63 17392.93 760.97 o -3 10 1 8071.41 9693.92 458.22 o -1 10 1 649.09 612.58 343.46 o 1 10 1 366017.38 397742.00 8144.57 o 3 10 1 78997.91 67245.20 1760.93 o 5 10 1 1377.93 3078.33 439.29 o 7 10 1 6646.96 8495.08 467.33 o 9 10 1 20267.65 20399.46 841.65 o -10 11 1 108096.15 106081.96 2513.80 o -8 11 1 3575.57 2588.33 474.07 o -6 11 1 171240.95 157751.34 3645.40 o -4 11 1 409704.69 370296.12 7223.56 o -2 11 1 65157.96 65329.24 1511.92 o 0 11 1 5455.11 3369.83 331.43 o 2 11 1 187168.05 163910.67 3369.68 o 4 11 1 106633.60 108684.55 2488.76 o 6 11 1 65954.72 67414.86 1863.10 o 8 11 1 55510.34 43490.38 1238.89 o 10 11 1 8133.17 6226.44 563.18 o -11 12 1 6281.12 6148.70 607.26 o -9 12 1 94.20 719.06 441.94 o -7 12 1 61944.97 66006.39 1844.40 o -5 12 1 20112.24 22134.22 913.24 o -3 12 1 19695.36 21717.28 806.73 o -1 12 1 604.82 834.87 229.66 o 1 12 1 43464.98 40738.40 1122.95 o 3 12 1 1878.94 2104.58 410.78 o 5 12 1 122404.41 114673.14 2806.53 o 7 12 1 517436.88 521846.31 11332.18 o 9 12 1 21056.16 19104.87 867.72 o 11 12 1 848.10 180.77 456.93 o -12 13 1 4363.64 6000.06 659.10 o -10 13 1 4360.66 3514.06 559.81 o -8 13 1 28533.76 22240.22 1042.46 o -6 13 1 1209.87 4634.77 1568.64 o -4 13 1 10189.06 9865.64 656.15 o -2 13 1 36737.52 39122.51 1047.16 o 0 13 1 255322.42 241585.52 4883.10 o 2 13 1 10358.56 12464.70 618.49 o 4 13 1 335436.69 331039.22 7340.56 o 6 13 1 765.38 305.75 452.75 o 8 13 1 13249.24 15836.00 750.72 o 10 13 1 54713.80 49271.06 1433.99 o 12 13 1 52.02 55.75 491.17 o -13 14 1 2325.96 445.01 553.77 o -11 14 1 21309.55 19353.67 954.92 o -9 14 1 3120.93 4131.27 578.33 o -7 14 1 71249.26 70379.89 2095.52 o 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