data_2020053 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.8564 _cell_length_b 11.9497 _cell_length_c 11.7500 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8029 _cod_data_source_file lg3170a2sup4.hkl _cod_data_source_block a2 _shelx_title ' Cotren in A2 No5' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.62 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x, y+1/2, z+1/2' '-x, 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 -14 0 4285.61 4176.34 304.99 o 1 -14 0 319.40 261.27 69.75 o 2 -14 0 1350.89 1422.98 226.27 o 3 -14 0 1348.35 1514.57 219.83 o 0 -12 0 1907.23 2016.62 236.17 o 1 -12 0 803.11 861.20 111.41 o 2 -12 0 1856.81 1826.99 124.52 o 3 -12 0 28.50 71.33 45.48 o 4 -12 0 704.63 751.25 108.96 o 5 -12 0 1657.51 1633.41 153.67 o 6 -12 0 946.59 764.78 92.88 o 0 -10 0 9352.14 10352.47 389.16 o 1 -10 0 4373.74 4323.21 141.97 o 2 -10 0 2730.32 2595.10 96.64 o 3 -10 0 2037.03 1955.63 98.76 o 4 -10 0 1049.23 1359.60 131.60 o 5 -10 0 3198.48 3110.39 136.82 o 6 -10 0 225.14 247.70 60.90 o 7 -10 0 1118.70 1223.87 182.77 o 8 -10 0 413.32 289.62 90.35 o 0 -8 0 13421.07 12745.38 389.16 o 1 -8 0 1058.31 1234.40 119.95 o 2 -8 0 1498.36 1560.10 79.54 o 3 -8 0 2380.50 2414.35 97.15 o 4 -8 0 6309.49 6103.74 171.57 o 5 -8 0 604.59 661.38 69.35 o 6 -8 0 621.11 633.60 72.97 o 7 -8 0 5936.43 6028.06 181.99 o 8 -8 0 342.13 313.98 82.80 o 9 -8 0 1044.20 1019.35 118.36 o 0 -6 0 37390.36 40655.29 580.11 o 1 -6 0 4568.55 5192.71 119.55 o 2 -6 0 8642.31 8971.92 164.55 o 3 -6 0 3459.47 3549.26 108.71 o 4 -6 0 3054.25 3025.67 85.12 o 5 -6 0 5002.47 4821.75 112.03 o 6 -6 0 2284.81 2402.09 101.10 o 7 -6 0 3318.05 3114.37 154.61 o 8 -6 0 326.04 346.63 69.17 o 9 -6 0 2603.25 2637.86 147.23 o 10 -6 0 1446.16 1501.08 135.72 o 0 -4 0 18918.62 20656.60 358.22 o 1 -4 0 18915.15 20739.75 314.56 o 2 -4 0 7914.67 7584.16 184.60 o 3 -4 0 718.54 812.04 46.52 o 4 -4 0 23.63 5.68 18.51 o 5 -4 0 10503.27 10523.01 159.56 o 6 -4 0 3831.88 3939.85 146.18 o 7 -4 0 1464.76 1465.25 89.84 o 8 -4 0 2786.89 2817.10 113.87 o 9 -4 0 4803.79 4758.71 157.18 o 10 -4 0 194.08 113.46 51.51 o 0 -2 0 20278.76 21752.12 403.52 o 1 -2 0 3343.28 3678.50 78.22 o 2 -2 0 5137.04 5150.30 103.73 o 3 -2 0 2686.84 2630.56 71.30 o 4 -2 0 4300.86 4165.25 93.78 o 5 -2 0 2285.64 2248.80 58.31 o 6 -2 0 4645.00 4504.79 88.31 o 7 -2 0 4742.63 4556.78 109.52 o 8 -2 0 136.11 129.41 33.94 o 9 -2 0 3233.62 3156.13 121.41 o 10 -2 0 1016.99 1034.25 88.50 o 1 0 0 757.42 749.12 37.13 o 2 0 0 11679.44 11041.00 141.72 o 3 0 0 50454.37 49016.00 447.06 o 4 0 0 24652.83 24355.27 218.13 o 5 0 0 6227.05 6581.95 98.46 o 6 0 0 160.09 208.34 33.97 o 7 0 0 12906.25 12581.72 250.84 o 8 0 0 0.22 -10.50 27.27 o 9 0 0 1158.72 1166.18 105.12 o 10 0 0 2205.15 2329.32 128.34 o 11 0 0 1090.63 1214.57 118.29 o 0 2 0 21037.68 21613.47 284.10 o 1 2 0 3328.91 3442.70 63.21 o 2 2 0 6193.82 6190.23 86.28 o 3 2 0 2264.66 2135.25 50.63 o 4 2 0 4475.37 4467.83 80.28 o 5 2 0 2642.04 2545.16 55.05 o 6 2 0 4788.50 4693.00 88.83 o 7 2 0 4689.51 4662.34 113.81 o 8 2 0 138.98 171.75 39.59 o 9 2 0 3426.58 3126.35 116.86 o 10 2 0 931.44 870.73 82.97 o 0 4 0 19009.36 18853.43 182.85 o 1 4 0 19088.77 19084.04 147.69 o 2 4 0 7924.49 7282.21 78.29 o 3 4 0 877.61 977.01 34.02 o 4 4 0 64.08 59.46 13.76 o 5 4 0 10420.55 10055.86 122.23 o 6 4 0 3693.22 3712.72 81.97 o 7 4 0 1678.62 1839.79 96.73 o 8 4 0 2746.44 2763.05 125.78 o 9 4 0 4747.88 4623.75 146.03 o 10 4 0 220.76 88.99 47.64 o 0 6 0 37321.32 36863.90 495.96 o 1 6 0 4636.83 4690.05 61.21 o 2 6 0 8097.15 7834.48 83.41 o 3 6 0 3567.35 3396.63 50.91 o 4 6 0 3212.86 2977.74 59.68 o 5 6 0 4908.40 4640.45 79.40 o 6 6 0 2210.06 2273.87 73.13 o 7 6 0 3640.42 3515.22 114.65 o 8 6 0 349.54 312.80 50.92 o 9 6 0 2408.41 2430.17 131.16 o 10 6 0 1589.61 1859.95 143.65 o 0 8 0 13508.59 12886.57 196.53 o 1 8 0 1084.23 1119.17 42.51 o 2 8 0 1866.65 1756.01 46.27 o 3 8 0 2182.92 2168.41 52.29 o 4 8 0 6437.20 6082.16 90.90 o 5 8 0 701.19 659.78 44.48 o 6 8 0 677.81 657.51 51.06 o 7 8 0 5950.24 6044.55 174.99 o 8 8 0 353.47 416.67 60.32 o 9 8 0 1179.80 1170.51 208.79 o 0 10 0 9110.15 8555.94 196.75 o 1 10 0 4497.16 4316.00 98.40 o 2 10 0 3123.39 2966.14 71.88 o 3 10 0 1895.62 1789.08 66.49 o 4 10 0 874.59 860.32 57.28 o 5 10 0 3437.54 3479.16 97.56 o 6 10 0 254.73 268.78 66.95 o 7 10 0 1086.44 1058.00 94.79 o 8 10 0 411.63 445.61 74.58 o 0 12 0 2126.69 2072.29 132.44 o 1 12 0 815.04 952.52 76.10 o 2 12 0 1852.88 1911.07 121.66 o 3 12 0 70.41 36.39 31.78 o 4 12 0 827.09 853.47 65.20 o 5 12 0 1752.50 1894.60 120.72 o 6 12 0 934.28 1040.69 116.83 o 0 14 0 4489.23 4014.97 208.55 o 1 14 0 323.23 268.18 59.80 o 2 14 0 1197.70 1270.96 120.16 o 3 14 0 1382.81 1542.16 103.38 o -5 -13 1 343.44 280.72 83.20 o -4 -13 1 1146.44 1109.01 137.83 o -3 -13 1 2775.45 2960.24 193.28 o -2 -13 1 330.12 399.46 64.37 o -1 -13 1 2013.50 2031.55 144.08 o 0 -13 1 180.02 201.95 98.53 o 1 -13 1 2000.01 1866.60 220.82 o 2 -13 1 331.12 328.26 129.72 o 3 -13 1 2785.99 2741.98 282.22 o 4 -13 1 1134.43 1118.97 185.67 o 5 -13 1 341.69 271.82 117.84 o -7 -11 1 331.02 396.70 75.96 o -6 -11 1 936.50 1081.31 110.27 o -5 -11 1 449.32 520.21 136.97 o -4 -11 1 1696.85 1790.78 253.34 o -3 -11 1 1320.14 1218.21 86.43 o -2 -11 1 333.19 258.80 50.91 o -1 -11 1 1910.83 2331.35 126.18 o 0 -11 1 128.19 270.99 70.44 o 1 -11 1 1911.74 1847.37 140.88 o 2 -11 1 336.60 325.40 59.99 o 3 -11 1 1313.74 1408.12 195.08 o 4 -11 1 1705.90 1695.76 284.45 o 5 -11 1 449.49 502.54 86.96 o 6 -11 1 938.34 1027.11 112.21 o 7 -11 1 326.91 299.21 69.62 o -8 -9 1 1466.62 1563.89 127.60 o -7 -9 1 265.91 226.05 61.49 o -6 -9 1 2320.11 2305.12 191.43 o -5 -9 1 391.18 410.27 65.08 o -4 -9 1 3443.11 3679.01 173.95 o -3 -9 1 3577.38 3762.68 130.16 o -2 -9 1 832.02 938.82 74.32 o -1 -9 1 3522.15 3344.47 101.67 o 0 -9 1 1145.19 1284.02 148.60 o 1 -9 1 3525.85 3530.57 147.54 o 2 -9 1 833.91 807.22 85.45 o 3 -9 1 3559.72 3413.92 143.86 o 4 -9 1 3465.79 3370.44 125.27 o 5 -9 1 387.81 304.98 59.17 o 6 -9 1 2324.57 2588.77 135.24 o 7 -9 1 267.54 251.39 58.30 o 8 -9 1 1473.02 1643.70 145.02 o -9 -7 1 104.88 44.18 47.20 o -8 -7 1 1555.02 1587.68 153.85 o -7 -7 1 238.67 184.99 49.67 o -6 -7 1 1870.15 1920.02 116.11 o -5 -7 1 1280.20 1313.14 78.25 o -4 -7 1 3602.78 3592.66 127.77 o -3 -7 1 5597.65 5482.18 137.25 o -2 -7 1 591.06 725.03 63.02 o -1 -7 1 3599.47 3820.96 95.13 o 0 -7 1 179.61 171.88 42.58 o 1 -7 1 3592.11 3702.66 93.63 o 2 -7 1 598.67 618.78 55.40 o 3 -7 1 5590.25 5755.19 136.19 o 4 -7 1 3579.61 3682.63 110.21 o 5 -7 1 1284.47 1142.40 149.06 o 6 -7 1 1864.17 1841.27 186.97 o 7 -7 1 241.82 237.91 76.38 o 8 -7 1 1550.92 1472.15 124.29 o 9 -7 1 105.37 52.38 55.08 o -10 -5 1 1387.65 1433.92 134.41 o -9 -5 1 279.84 261.51 60.64 o -8 -5 1 1658.79 1829.01 114.11 o -7 -5 1 340.59 434.50 76.52 o -6 -5 1 2776.47 2798.26 106.38 o -5 -5 1 1709.26 1843.81 117.28 o -4 -5 1 15053.65 15363.99 208.76 o -3 -5 1 6754.23 6641.55 136.99 o -2 -5 1 1324.44 1391.76 59.99 o -1 -5 1 20455.19 20961.86 275.17 o 0 -5 1 1485.03 1683.41 62.38 o 1 -5 1 20476.21 21655.89 241.34 o 2 -5 1 1318.56 1347.02 55.14 o 3 -5 1 6761.81 6624.35 127.00 o 4 -5 1 15055.31 15195.14 196.42 o 5 -5 1 1706.85 1825.20 81.48 o 6 -5 1 2777.17 2538.66 87.44 o 7 -5 1 339.21 351.93 60.72 o 8 -5 1 1648.22 1870.62 134.66 o 9 -5 1 281.31 332.70 63.01 o 10 -5 1 1378.11 1332.17 122.37 o -10 -3 1 1977.75 1821.60 117.87 o -9 -3 1 65.44 56.63 42.03 o -8 -3 1 2129.88 2143.22 97.76 o -7 -3 1 228.67 232.43 32.95 o -6 -3 1 1956.23 1917.73 67.17 o -5 -3 1 706.87 655.91 50.45 o -4 -3 1 4160.89 4019.24 89.94 o -3 -3 1 7282.76 6971.83 111.98 o -2 -3 1 1656.67 1742.33 138.39 o -1 -3 1 44.41 31.93 21.18 o 0 -3 1 387.88 474.87 42.01 o 1 -3 1 44.00 24.24 16.38 o 2 -3 1 1663.72 1758.36 64.49 o 3 -3 1 7257.84 7221.83 101.46 o 4 -3 1 4141.91 4173.28 131.15 o 5 -3 1 711.99 732.98 55.08 o 6 -3 1 1944.49 1930.19 63.29 o 7 -3 1 230.48 225.79 42.51 o 8 -3 1 2133.46 2201.99 115.93 o 9 -3 1 64.89 122.98 39.99 o 10 -3 1 1976.17 1824.46 115.72 o -10 -1 1 2205.79 2190.89 133.85 o -9 -1 1 211.08 196.67 46.26 o -8 -1 1 1729.43 1832.80 102.40 o -7 -1 1 157.29 111.90 26.55 o -6 -1 1 3619.68 3405.91 71.35 o -5 -1 1 1824.98 1812.67 52.37 o -4 -1 1 18444.96 17607.49 190.94 o -3 -1 1 15685.88 15171.17 160.12 o -2 -1 1 1163.62 1205.43 51.27 o -1 -1 1 29032.30 27667.16 352.34 o 0 -1 1 176.11 163.39 19.31 o 1 -1 1 29037.67 28092.66 718.92 o 2 -1 1 1167.86 1229.88 65.36 o 3 -1 1 15699.92 15407.27 161.58 o 4 -1 1 18442.45 18076.32 193.54 o 5 -1 1 1825.79 1807.58 48.74 o 6 -1 1 3623.15 3392.38 99.46 o 7 -1 1 159.41 168.56 30.93 o 8 -1 1 1726.90 1801.75 97.84 o 9 -1 1 210.53 121.05 41.97 o 10 -1 1 2204.21 2149.73 120.87 o -10 1 1 2224.19 2145.33 121.04 o -9 1 1 223.57 192.26 47.31 o -8 1 1 1669.67 1718.91 86.71 o -7 1 1 176.31 226.29 35.33 o -6 1 1 3598.75 3266.28 77.14 o -5 1 1 1986.98 2084.31 54.95 o -4 1 1 18384.52 17841.01 199.27 o -3 1 1 15745.97 15354.56 180.58 o -2 1 1 992.04 984.55 35.03 o -1 1 1 29235.96 27500.46 286.80 o 0 1 1 175.74 198.36 30.20 o 1 1 1 29240.01 28493.54 354.23 o 2 1 1 996.37 1000.71 33.53 o 3 1 1 15759.12 15418.06 132.21 o 4 1 1 18380.19 18154.14 161.67 o 5 1 1 1988.29 2091.40 47.61 o 6 1 1 3601.32 3228.80 69.05 o 7 1 1 178.66 219.42 35.15 o 8 1 1 1667.50 1737.88 149.72 o 9 1 1 222.80 246.57 68.11 o 10 1 1 2222.84 2394.95 136.93 o -10 3 1 2066.20 2062.47 129.98 o -9 3 1 44.70 16.69 35.80 o -8 3 1 2128.76 2141.98 94.10 o -7 3 1 250.66 303.47 36.05 o -6 3 1 2060.39 1908.55 60.23 o -5 3 1 647.49 634.66 39.42 o -4 3 1 4046.83 3932.26 58.39 o -3 3 1 7701.96 7586.30 78.06 o -2 3 1 1747.85 1744.68 37.03 o -1 3 1 59.36 66.24 11.81 o 0 3 1 396.88 433.58 20.25 o 1 3 1 59.08 71.91 12.30 o 2 3 1 1756.15 1842.88 35.55 o 3 3 1 7678.87 7507.19 79.21 o 4 3 1 4028.04 3899.95 57.51 o 5 3 1 651.79 648.44 32.51 o 6 3 1 2049.29 1920.56 58.29 o 7 3 1 252.61 324.20 43.28 o 8 3 1 2132.40 1976.94 97.07 o 9 3 1 44.28 38.08 35.87 o 10 3 1 2065.09 2008.91 135.41 o -10 5 1 1355.82 1537.75 122.39 o -9 5 1 307.82 323.89 56.44 o -8 5 1 1647.04 1855.70 119.27 o -7 5 1 331.18 370.88 41.19 o -6 5 1 2926.08 2604.05 88.93 o -5 5 1 1503.77 1498.86 48.27 o -4 5 1 15080.26 14532.01 135.22 o -3 5 1 6823.52 6301.59 76.86 o -2 5 1 1463.18 1383.67 32.33 o -1 5 1 20220.29 19978.16 144.49 o 0 5 1 1505.32 1562.08 36.55 o 1 5 1 20242.81 20004.40 159.96 o 2 5 1 1457.26 1434.22 33.30 o 3 5 1 6833.01 6538.87 71.33 o 4 5 1 15081.39 14541.97 122.61 o 5 5 1 1501.21 1497.81 49.05 o 6 5 1 2926.94 2755.15 94.90 o 7 5 1 329.92 251.39 40.49 o 8 5 1 1636.75 1710.85 97.68 o 9 5 1 309.39 319.09 64.97 o 10 5 1 1346.82 1408.59 164.55 o -9 7 1 100.61 88.46 46.86 o -8 7 1 1588.00 1527.97 160.14 o -7 7 1 258.42 277.30 49.03 o -6 7 1 1917.02 1895.91 74.34 o -5 7 1 1350.91 1466.65 60.46 o -4 7 1 3622.20 3566.29 69.76 o -3 7 1 5783.15 5523.75 76.03 o -2 7 1 527.36 574.71 32.60 o -1 7 1 3661.15 3622.16 57.28 o 0 7 1 191.90 235.43 22.81 o 1 7 1 3655.82 3522.64 58.79 o 2 7 1 533.50 508.67 28.58 o 3 7 1 5774.54 5426.25 72.45 o 4 7 1 3597.63 3462.55 63.10 o 5 7 1 1355.78 1373.28 55.92 o 6 7 1 1907.99 1970.78 94.79 o 7 7 1 261.83 332.94 44.06 o 8 7 1 1583.80 1588.67 119.42 o 9 7 1 100.67 48.69 47.32 o -8 9 1 1525.90 1741.93 135.72 o -7 9 1 270.95 228.98 49.31 o -6 9 1 2281.24 2312.17 90.43 o -5 9 1 355.34 361.13 38.99 o -4 9 1 3354.73 3181.71 74.79 o -3 9 1 3735.78 3457.45 74.70 o -2 9 1 892.09 904.87 47.06 o -1 9 1 3508.02 3181.71 64.72 o 0 9 1 1140.06 1065.23 52.27 o 1 9 1 3515.09 3211.28 68.09 o 2 9 1 892.60 828.04 43.89 o 3 9 1 3719.32 3621.88 70.03 o 4 9 1 3377.33 3002.01 70.11 o 5 9 1 352.86 334.79 35.93 o 6 9 1 2284.14 2225.44 151.59 o 7 9 1 272.65 242.43 52.74 o 8 9 1 1532.97 1584.53 173.44 o -7 11 1 325.54 324.15 64.07 o -6 11 1 1084.47 1068.69 152.72 o -5 11 1 375.62 342.44 49.58 o -4 11 1 1772.12 1842.52 97.47 o -3 11 1 1410.96 1483.70 72.65 o -2 11 1 355.02 371.09 38.20 o -1 11 1 1889.91 2194.49 138.06 o 0 11 1 135.74 74.11 27.40 o 1 11 1 1890.55 2126.17 99.13 o 2 11 1 359.31 333.24 40.04 o 3 11 1 1404.79 1466.82 71.99 o 4 11 1 1780.89 1854.00 78.40 o 5 11 1 375.17 440.86 48.90 o 6 11 1 1086.74 1044.33 78.92 o 7 11 1 321.52 330.35 61.94 o -5 13 1 351.13 379.56 65.16 o -4 13 1 1111.54 1065.23 130.35 o -3 13 1 2884.36 2962.06 122.49 o -2 13 1 325.70 272.74 49.57 o -1 13 1 2034.43 1922.33 151.18 o 0 13 1 184.23 162.22 40.72 o 1 13 1 2021.06 2032.78 107.57 o 2 13 1 327.19 279.12 47.42 o 3 13 1 2895.41 2853.52 140.20 o 4 13 1 1099.48 1184.35 148.08 o 5 13 1 349.01 292.49 61.22 o -3 -14 2 872.27 1043.56 141.09 o -2 -14 2 1798.78 1731.39 157.91 o -1 -14 2 1195.11 1060.30 148.06 o 0 -14 2 1870.42 1902.54 185.25 o 1 -14 2 1187.80 1000.64 176.26 o 2 -14 2 1802.23 1637.86 221.32 o 3 -14 2 880.35 657.02 174.78 o -6 -12 2 32.69 96.44 55.61 o -5 -12 2 328.66 324.63 72.75 o -4 -12 2 3196.12 3077.68 155.47 o -3 -12 2 1657.28 1684.82 115.56 o -2 -12 2 332.61 295.10 57.53 o -1 -12 2 582.92 718.29 76.01 o 0 -12 2 6757.30 6387.72 259.20 o 1 -12 2 589.18 668.41 154.97 o 2 -12 2 330.88 362.43 111.40 o 3 -12 2 1656.96 1790.35 222.31 o 4 -12 2 3189.67 2848.92 243.60 o 5 -12 2 327.90 253.50 110.41 o 6 -12 2 32.44 28.56 67.69 o -8 -10 2 315.61 267.50 85.99 o -7 -10 2 1633.00 1677.27 128.40 o -6 -10 2 1678.82 1735.31 125.65 o -5 -10 2 1678.84 1995.07 134.47 o -4 -10 2 1933.72 2009.30 120.56 o -3 -10 2 1514.93 1695.67 115.96 o -2 -10 2 1251.92 1415.86 90.99 o -1 -10 2 318.33 309.03 46.87 o 0 -10 2 5267.38 5333.16 156.93 o 1 -10 2 320.63 363.08 95.97 o 2 -10 2 1249.37 1299.50 332.97 o 3 -10 2 1523.26 1463.58 175.77 o 4 -10 2 1927.52 2330.53 233.20 o 5 -10 2 1685.16 2125.55 234.19 o 6 -10 2 1672.61 1900.38 128.96 o 7 -10 2 1632.09 1787.59 145.31 o 8 -10 2 315.98 354.79 83.20 o -9 -8 2 2464.56 2354.80 163.79 o -8 -8 2 811.98 816.95 92.09 o -7 -8 2 243.98 264.99 68.76 o -6 -8 2 944.42 1201.37 100.14 o -5 -8 2 4001.55 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