#------------------------------------------------------------------------------ #$Date: 2017-03-15 09:03:47 +0200 (Wed, 15 Mar 2017) $ #$Revision: 194251 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108031.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_2108031 _cell_angle_alpha 90.000 _cell_angle_beta 116.034 _cell_angle_gamma 90.000 _cell_length_a 31.4337 _cell_length_b 14.8275 _cell_length_c 26.7236 _exptl_crystal_F_000 6144.00 _reflns_d_resolution_high 0.8331 _cod_data_source_file xm50051bsup3.hkl _cod_data_source_block 1b _shelx_title ' db117 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1765.71 _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 2 0 0 12894.50 17185.36 382.53 o 4 0 0 72935.65 85297.35 1501.72 o 6 0 0 2212818.25 2201020.50 28859.39 o 8 0 0 76206.88 93828.75 1462.82 o 10 0 0 220418.55 226550.92 3865.07 o 12 0 0 1015279.62 1058211.00 16378.83 o 14 0 0 117349.95 121877.90 2234.99 o 16 0 0 643978.06 660955.75 15748.66 o 18 0 0 120669.43 120728.05 3316.61 o 20 0 0 13090.36 12853.58 1865.12 o 22 0 0 174038.77 190209.19 4847.26 o 24 0 0 6963.51 11900.32 2403.68 o 26 0 0 6889.09 7159.24 2169.67 o 28 0 0 33540.68 34189.56 3615.42 o 30 0 0 40624.99 42209.07 3582.70 o 32 0 0 72.13 -299.84 3091.92 o 1 1 0 55829.86 63986.76 1342.32 o 3 1 0 334947.94 371553.72 3461.20 o 5 1 0 1139323.38 1164590.75 15788.26 o 7 1 0 244211.09 237449.89 2196.08 o 9 1 0 239870.05 249873.22 3200.98 o 11 1 0 1503127.50 1487812.12 26950.50 o 13 1 0 104835.73 105615.75 1879.91 o 15 1 0 48996.13 51885.20 1176.37 o 17 1 0 170564.64 178729.09 2513.40 o 19 1 0 61089.32 61118.09 1433.16 o 21 1 0 786.59 1307.84 891.18 o 23 1 0 49458.95 46057.63 2358.28 o 25 1 0 93.52 -1831.52 1605.45 o 27 1 0 60890.93 73579.32 2931.27 o 29 1 0 6671.65 10212.98 1822.90 o 31 1 0 4594.46 6300.63 1719.01 o 33 1 0 1822.97 1864.12 1567.78 o 0 2 0 333615.28 404030.16 4518.72 o 2 2 0 206181.52 240836.52 3021.22 o 4 2 0 204193.86 214229.69 2132.46 o 6 2 0 134267.69 167463.61 1825.44 o 8 2 0 2493.15 3291.67 425.22 o 10 2 0 342895.19 345080.19 5048.63 o 12 2 0 37754.00 41512.95 977.83 o 14 2 0 71939.14 77513.91 1560.97 o 16 2 0 15.66 -634.67 466.84 o 18 2 0 104268.38 100691.39 2165.69 o 20 2 0 331547.53 359978.28 4546.23 o 22 2 0 2521.97 3065.13 1010.33 o 24 2 0 6148.53 7013.49 1412.51 o 26 2 0 44730.31 47092.26 2138.12 o 28 2 0 7909.04 8953.45 1650.72 o 30 2 0 1079.03 -1079.58 1531.94 o 32 2 0 11119.10 13662.68 2020.45 o 1 3 0 149331.59 173090.58 1537.16 o 3 3 0 12504.23 13892.14 446.41 o 5 3 0 294261.88 341480.72 4422.49 o 7 3 0 206286.12 225012.48 2767.25 o 9 3 0 1004206.50 1053193.25 12623.63 o 11 3 0 369.16 656.57 543.29 o 13 3 0 39296.21 38513.92 1172.85 o 15 3 0 187894.81 209035.33 2977.97 o 17 3 0 22993.39 24675.61 1055.69 o 19 3 0 271.53 -538.07 812.04 o 21 3 0 106216.48 117328.32 2409.51 o 23 3 0 2634.15 2278.59 1545.98 o 25 3 0 9045.61 11369.12 1615.11 o 27 3 0 370.61 861.74 1893.74 o 29 3 0 3315.06 3307.38 1644.61 o 31 3 0 11107.52 13280.99 2001.65 o 33 3 0 105.82 333.39 1991.13 o 0 4 0 178697.30 206621.53 2364.37 o 2 4 0 369984.47 422836.66 3447.27 o 4 4 0 77746.09 79549.18 1052.16 o 6 4 0 142.14 292.23 435.17 o 8 4 0 2028.59 1877.78 539.30 o 10 4 0 20990.53 21458.62 1133.75 o 12 4 0 5864.11 6810.24 672.17 o 14 4 0 4595.83 6981.95 1115.75 o 16 4 0 2497.57 1834.25 669.44 o 18 4 0 35644.20 37221.55 1763.90 o 20 4 0 19426.24 20603.14 1189.64 o 22 4 0 6281.71 11519.00 2035.42 o 24 4 0 2959.93 1701.98 1719.01 o 26 4 0 729.23 177.13 1400.36 o 28 4 0 1545.42 4527.11 1613.13 o 30 4 0 5600.46 7700.67 1637.00 o 32 4 0 1911.76 4817.89 1916.04 o 1 5 0 4938.12 5240.84 398.51 o 3 5 0 644.76 506.23 379.42 o 5 5 0 1839.86 1246.40 365.09 o 7 5 0 10621.22 11347.33 676.80 o 9 5 0 7743.89 7436.77 693.16 o 11 5 0 9805.74 11667.89 1039.98 o 13 5 0 27997.83 25555.17 1482.74 o 15 5 0 380.32 -474.21 748.34 o 17 5 0 1004.91 1804.63 887.69 o 19 5 0 10805.90 10051.33 1035.18 o 21 5 0 644.82 -926.74 1713.40 o 23 5 0 183.61 -1120.66 1247.77 o 25 5 0 8953.35 12394.73 2092.09 o 27 5 0 767.88 1012.58 1686.44 o 29 5 0 2956.61 4090.58 1603.55 o 31 5 0 480.65 1660.22 1632.32 o 0 6 0 147685.33 154696.14 2246.57 o 2 6 0 326.79 438.09 395.98 o 4 6 0 15838.03 19654.89 640.73 o 6 6 0 25537.01 26082.06 796.22 o 8 6 0 5041.56 5780.49 733.37 o 10 6 0 10620.34 13813.67 855.51 o 12 6 0 26015.64 28264.38 1272.14 o 14 6 0 5799.94 5377.48 899.86 o 16 6 0 18963.03 20737.66 1276.93 o 18 6 0 956.50 862.45 1075.29 o 20 6 0 4149.04 6738.78 1198.88 o 22 6 0 249.53 608.70 1378.63 o 24 6 0 1447.44 860.33 1305.69 o 26 6 0 9.52 60.97 1366.21 o 28 6 0 221.49 -883.26 1571.74 o 30 6 0 431.20 1731.53 1633.42 o 1 7 0 6782.74 8567.08 504.16 o 3 7 0 2505.28 2015.11 453.68 o 5 7 0 15958.41 15241.64 906.89 o 7 7 0 1205.58 -435.19 584.93 o 9 7 0 20361.50 18398.85 840.17 o 11 7 0 38347.21 40385.08 1490.20 o 13 7 0 7528.49 8928.00 1073.03 o 15 7 0 437.79 1646.43 1014.28 o 17 7 0 9619.75 11354.61 1189.78 o 19 7 0 578.78 674.50 1153.56 o 21 7 0 752.00 32.48 1264.64 o 23 7 0 4462.82 6562.13 1498.50 o 25 7 0 6044.76 7395.44 1514.81 o 27 7 0 4211.10 6292.49 1592.80 o 29 7 0 258.93 1616.12 1588.24 o 31 7 0 113.15 -1762.29 1732.70 o 0 8 0 47146.62 50292.27 1236.30 o 2 8 0 33749.23 32458.95 855.96 o 4 8 0 6303.72 6059.33 591.25 o 6 8 0 956.19 1506.59 565.98 o 8 8 0 17111.19 17986.96 790.28 o 10 8 0 17792.05 18313.56 820.96 o 12 8 0 13092.05 13935.22 885.05 o 14 8 0 13510.64 14472.08 1225.53 o 16 8 0 772.10 691.95 1110.36 o 18 8 0 498.16 -198.43 1151.29 o 20 8 0 17641.48 18450.44 1554.39 o 22 8 0 1624.57 1694.24 1299.50 o 24 8 0 10609.41 12345.91 2247.93 o 26 8 0 1713.20 1372.05 1512.40 o 28 8 0 3130.05 1750.32 1575.25 o 30 8 0 805.47 -253.14 1609.82 o 1 9 0 1648.54 1245.58 552.94 o 3 9 0 845.18 375.33 578.96 o 5 9 0 174.47 89.98 625.22 o 7 9 0 177.85 -12.45 675.62 o 9 9 0 37838.45 41861.01 1289.30 o 11 9 0 10035.73 10072.46 832.46 o 13 9 0 891.41 558.66 867.86 o 15 9 0 3652.44 3320.25 930.93 o 17 9 0 3150.83 4170.07 1110.32 o 19 9 0 2720.85 1976.72 1338.26 o 21 9 0 2689.42 3002.21 1582.05 o 23 9 0 2284.85 2902.16 1511.96 o 25 9 0 2059.56 1497.16 1704.84 o 27 9 0 366.05 -524.01 1596.30 o 29 9 0 4.11 -617.15 2195.98 o 0 10 0 19317.39 21195.11 1775.96 o 2 10 0 6164.26 6300.84 684.23 o 4 10 0 2386.95 2081.93 713.27 o 6 10 0 0.24 368.64 761.00 o 8 10 0 5548.43 5805.10 834.72 o 10 10 0 897.85 1265.76 926.50 o 12 10 0 355.61 2210.78 956.06 o 14 10 0 1548.21 1090.67 911.61 o 16 10 0 3498.84 3904.38 932.59 o 18 10 0 10244.43 12156.18 1164.12 o 20 10 0 609.06 -1369.54 2280.99 o 22 10 0 231.24 1348.72 1558.15 o 24 10 0 1514.53 1791.63 1613.69 o 26 10 0 1.39 -1660.72 1573.62 o 28 10 0 94.61 -260.29 1640.12 o 1 11 0 1103.46 -248.75 664.80 o 3 11 0 4.00 -63.48 704.68 o 5 11 0 525.55 -119.43 773.67 o 7 11 0 4662.28 5812.93 880.89 o 9 11 0 70.36 403.34 916.94 o 11 11 0 9.56 -481.39 1001.73 o 13 11 0 12712.94 12950.42 1107.05 o 15 11 0 103.85 106.23 1018.89 o 17 11 0 4305.29 4130.53 1118.88 o 19 11 0 4949.62 5830.54 1371.58 o 21 11 0 487.94 887.61 1464.05 o 23 11 0 1852.36 1485.26 1577.33 o 25 11 0 2705.18 2286.39 1736.91 o 0 12 0 9696.78 9188.25 1108.16 o 2 12 0 6499.64 6946.29 685.05 o 4 12 0 3217.93 3639.10 883.43 o 6 12 0 5769.85 5807.72 931.54 o 8 12 0 3963.79 6206.94 1008.09 o 10 12 0 5056.63 6243.20 997.83 o 12 12 0 9408.89 9904.67 1035.05 o 14 12 0 6477.28 9153.96 1165.42 o 16 12 0 8261.42 10163.75 1241.94 o 18 12 0 3658.08 4415.55 1579.38 o 20 12 0 419.95 356.19 1540.50 o 22 12 0 2141.67 2430.24 1668.42 o 24 12 0 1891.01 3051.92 1691.37 o 1 13 0 2873.76 3466.70 939.12 o 3 13 0 528.62 504.25 792.51 o 5 13 0 2376.89 1252.26 830.20 o 7 13 0 147.99 -480.95 902.76 o 9 13 0 4639.09 5553.43 988.15 o 11 13 0 1477.43 2100.41 1040.94 o 13 13 0 3885.41 3667.38 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58226.29 62519.27 739.97 o 4 2 1 7666.40 7263.16 396.50 o 6 2 1 119667.31 120962.60 1408.00 o 8 2 1 627.01 1063.15 417.03 o 10 2 1 26884.22 28703.88 874.64 o 12 2 1 18081.00 16738.64 722.68 o 14 2 1 3733.83 3875.62 584.59 o 16 2 1 10143.28 8776.02 712.05 o 18 2 1 67809.24 65336.39 1513.99 o 20 2 1 619.92 416.98 749.59 o 22 2 1 398.07 -519.48 1133.87 o 24 2 1 12103.42 18130.96 2015.95 o 26 2 1 6262.33 8476.58 2082.64 o 28 2 1 1362.78 1459.78 1630.22 o 30 2 1 3157.78 3144.70 1794.79 o 32 2 1 7.11 -324.05 1743.29 o -33 3 1 737.97 813.91 1737.86 o -31 3 1 803.13 3828.25 2683.70 o -29 3 1 7490.94 7472.88 1649.56 o -27 3 1 786.17 240.03 1422.31 o -25 3 1 476.51 1320.83 1406.62 o -23 3 1 19106.98 19083.94 2500.80 o -21 3 1 65977.78 69104.79 1826.31 o -19 3 1 121063.37 118887.16 2104.27 o -17 3 1 10862.51 12040.36 863.39 o -15 3 1 63886.40 61370.34 1316.99 o -13 3 1 218477.70 214250.45 3171.21 o -11 3 1 36524.72 35977.25 974.41 o -9 3 1 155292.77 152009.91 2036.59 o -7 3 1 595475.81 617053.19 6888.20 o -5 3 1 184399.78 192026.50 2091.03 o -3 3 1 88873.77 93943.98 1196.11 o -1 3 1 46305.86 44497.55 531.10 o 1 3 1 221858.33 239415.69 2087.58 o 3 3 1 264321.00 258377.05 2578.94 o 5 3 1 106860.20 118189.68 1554.57 o 7 3 1 127311.05 126876.62 1910.37 o 9 3 1 368122.72 361590.72 4348.44 o 11 3 1 3508.54 3726.61 599.37 o 13 3 1 25874.97 21857.84 929.81 o 15 3 1 15863.75 14873.19 816.27 o 17 3 1 21204.70 20361.51 948.33 o 19 3 1 3199.46 3559.83 941.62 o 21 3 1 1960.94 2499.57 1210.42 o 23 3 1 506.15 1557.98 1534.58 o 25 3 1 2045.64 911.33 1401.52 o 27 3 1 1348.63 415.59 1579.92 o 29 3 1 3599.74 3833.21 1924.57 o 31 3 1 528.35 -235.22 1686.41 o -32 4 1 339.65 -116.87 1567.28 o -30 4 1 17167.94 23399.71 2778.53 o -28 4 1 5679.09 7385.45 1609.76 o -26 4 1 4722.06 3731.08 2266.82 o -24 4 1 21779.94 22712.79 2230.77 o -22 4 1 4015.75 4694.58 1068.84 o -20 4 1 172.57 -151.68 791.91 o -18 4 1 122578.42 118820.95 2089.95 o -16 4 1 11245.98 10710.73 737.88 o -14 4 1 30886.03 28892.89 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3938.43 5764.87 1872.06 o -25 3 29 397.20 11.40 1805.17 o -23 3 29 2109.25 3307.95 1836.99 o -21 3 29 762.07 739.46 1823.76 o -19 3 29 64.14 -57.79 1840.23 o -17 3 29 5637.26 8666.06 2201.98 o -15 3 29 2630.42 1513.13 1965.43 o -13 3 29 1802.93 864.98 1938.78 o -11 3 29 3104.60 3008.22 2037.38 o -9 3 29 27.48 -819.55 1992.91 o -7 3 29 502.61 525.04 2377.76 o -5 3 29 534.52 -732.18 2937.95 o -3 3 29 126.57 -2856.04 2980.20 o -26 4 29 1955.73 701.91 2231.89 o -24 4 29 107.92 59.60 1827.62 o -22 4 29 769.57 1462.79 1899.10 o -20 4 29 4726.68 4304.40 1926.52 o -18 4 29 253.60 749.05 1890.22 o -16 4 29 3315.95 7158.79 1984.79 o -14 4 29 2817.56 770.73 1967.37 o -12 4 29 1645.04 -60.05 1959.86 o -10 4 29 1393.86 -934.55 1985.25 o -8 4 29 3405.75 2236.69 2341.77 o -6 4 29 300.40 449.03 2479.15 o -4 4 29 3021.81 -326.46 3129.70 o -25 5 29 796.66 1157.12 2233.75 o -23 5 29 1238.00 1870.15 2301.15 o -21 5 29 464.19 1386.27 1895.32 o -19 5 29 4639.55 4670.70 1936.16 o -17 5 29 1566.42 1128.21 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o -6 0 30 1153.68 3500.91 4417.03 o -4 0 30 166.10 -4809.66 4515.19 o -27 1 30 1517.45 -61.76 1841.78 o -25 1 30 109.13 -86.03 1765.84 o -23 1 30 4.62 -280.30 1848.35 o -21 1 30 372.51 173.41 2082.64 o -19 1 30 34.35 449.49 1926.84 o -17 1 30 576.71 450.44 1869.02 o -15 1 30 32.47 389.25 1922.94 o -13 1 30 1727.52 543.53 2006.21 o -11 1 30 456.48 1364.93 2065.34 o -9 1 30 1.26 -3049.86 2033.24 o -7 1 30 428.52 -3738.54 3325.85 o -5 1 30 0.24 -2911.00 3111.17 o -26 2 30 70.32 -1367.00 1811.18 o -24 2 30 2825.72 978.14 1883.43 o -22 2 30 153.45 23.09 1879.98 o -20 2 30 144.82 979.20 1876.58 o -18 2 30 3622.71 4957.53 1953.91 o -16 2 30 6.47 11.21 1938.16 o -14 2 30 1671.15 -2123.39 1948.64 o -12 2 30 2404.24 5909.78 2050.00 o -10 2 30 1737.25 2591.04 2147.78 o -8 2 30 1778.33 -16.98 3197.34 o -6 2 30 823.30 316.24 3042.27 o -25 3 30 638.17 2644.27 1865.85 o -23 3 30 356.53 1763.42 1827.71 o -21 3 30 580.45 1673.90 1944.22 o -19 3 30 775.43 821.29 1950.67 o -17 3 30 365.90 -1507.64 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