data_2020309 _cell_angle_alpha 90.000 _cell_angle_beta 122.760 _cell_angle_gamma 90.000 _cell_length_a 10.2035 _cell_length_b 16.6206 _cell_length_c 14.4854 _exptl_crystal_F_000 996.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file lg3174IBsup2.hkl _cod_data_source_block IB _shelx_title ' chen147a in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 386.00 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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 2 0 0 1597.84 1536.77 36.91 o 3 0 0 1505.19 1620.39 62.02 o 4 0 0 2364.50 2369.49 87.64 o 5 0 0 148.87 158.78 28.76 o 6 0 0 228.37 236.74 37.23 o 7 0 0 67.08 111.22 42.37 o 8 0 0 6863.42 7052.04 194.87 o 9 0 0 2143.83 2206.96 131.95 o 10 0 0 628.54 716.48 111.23 o 2 1 0 2399.35 2285.70 40.66 o 3 1 0 0.89 -8.60 9.12 o 4 1 0 1352.52 1331.94 35.63 o 5 1 0 270.62 202.36 23.62 o 6 1 0 8.27 21.10 23.70 o 7 1 0 2819.62 2803.33 73.03 o 8 1 0 757.11 896.12 59.32 o 9 1 0 2109.09 2109.63 82.84 o 10 1 0 1690.67 2120.38 293.14 o 1 2 0 4011.17 3877.63 64.92 o 2 2 0 1383.30 1224.61 25.63 o 3 2 0 3698.53 3662.90 59.15 o 4 2 0 141.51 126.92 15.82 o 5 2 0 3071.65 3023.71 63.90 o 6 2 0 422.06 379.42 28.83 o 7 2 0 4.56 20.49 35.65 o 8 2 0 2717.16 2694.34 88.76 o 9 2 0 1622.24 1688.28 75.86 o 10 2 0 1.97 -4.01 77.77 o 1 3 0 2298.53 2251.55 41.68 o 2 3 0 13.59 6.96 8.55 o 3 3 0 369.08 343.17 17.35 o 4 3 0 11144.70 11099.40 172.30 o 5 3 0 12554.21 13084.07 203.74 o 6 3 0 855.52 893.91 39.19 o 7 3 0 969.28 1087.77 66.60 o 8 3 0 532.54 519.70 55.66 o 9 3 0 19.14 20.03 51.16 o 10 3 0 925.01 909.56 96.49 o 0 4 0 11.92 22.87 9.57 o 1 4 0 536.11 504.74 15.40 o 2 4 0 77.49 45.55 10.04 o 3 4 0 10978.81 11330.61 159.80 o 4 4 0 281.11 245.37 19.47 o 5 4 0 12962.63 13076.85 203.78 o 6 4 0 5722.50 5622.50 116.30 o 7 4 0 529.50 583.29 45.06 o 8 4 0 11.49 14.20 39.29 o 9 4 0 342.53 251.44 66.82 o 10 4 0 64.41 -1.43 83.78 o 1 5 0 3047.48 3216.62 49.39 o 2 5 0 518.78 431.85 15.79 o 3 5 0 514.16 473.97 21.04 o 4 5 0 19341.54 19517.50 269.81 o 5 5 0 3730.56 3621.67 71.22 o 6 5 0 1665.97 1624.04 63.38 o 7 5 0 11.44 40.99 32.78 o 8 5 0 310.36 259.54 45.24 o 9 5 0 253.38 235.89 67.85 o 10 5 0 586.42 697.68 99.44 o 0 6 0 92.00 78.51 14.09 o 1 6 0 75.69 71.49 11.00 o 2 6 0 336.01 297.84 17.00 o 3 6 0 5649.20 5465.15 87.44 o 4 6 0 252.70 233.83 30.12 o 5 6 0 7253.12 7405.31 119.63 o 6 6 0 7685.58 7812.71 153.56 o 7 6 0 28.46 36.82 35.62 o 8 6 0 167.36 180.03 46.90 o 9 6 0 88.22 121.04 65.03 o 10 6 0 24.62 -26.97 121.34 o 1 7 0 5669.92 5606.08 80.12 o 2 7 0 4779.64 4799.41 72.23 o 3 7 0 63.97 70.73 15.46 o 4 7 0 2183.96 2200.67 53.81 o 5 7 0 3235.13 3253.97 77.23 o 6 7 0 843.09 864.39 43.09 o 7 7 0 928.50 922.96 57.91 o 8 7 0 28.20 -1.16 47.03 o 9 7 0 257.90 224.91 66.42 o 0 8 0 5303.63 4878.84 123.50 o 1 8 0 1570.26 1411.80 34.89 o 2 8 0 2.33 -3.35 14.62 o 3 8 0 1552.06 1442.98 45.84 o 4 8 0 1221.62 1274.52 41.29 o 5 8 0 1747.90 1756.28 60.29 o 6 8 0 319.63 249.50 36.13 o 7 8 0 182.46 186.37 47.81 o 8 8 0 1724.31 1829.01 101.56 o 9 8 0 384.06 457.97 71.87 o 1 9 0 17253.04 18161.26 277.34 o 2 9 0 814.53 729.41 32.23 o 3 9 0 6.77 8.32 19.65 o 4 9 0 310.11 312.99 26.37 o 5 9 0 1129.59 1213.98 51.29 o 6 9 0 3.15 72.47 38.31 o 7 9 0 759.26 850.39 58.83 o 8 9 0 22.78 -31.51 59.42 o 9 9 0 1599.67 1416.99 165.58 o 0 10 0 24149.54 26697.35 473.92 o 1 10 0 316.09 295.85 23.37 o 2 10 0 173.42 97.12 27.46 o 3 10 0 276.46 318.23 25.08 o 4 10 0 241.91 255.88 29.72 o 5 10 0 163.90 188.05 31.43 o 6 10 0 214.64 177.42 38.25 o 7 10 0 390.51 369.51 47.67 o 8 10 0 1615.05 1557.65 97.58 o 9 10 0 734.61 679.70 114.01 o 1 11 0 2648.47 2546.74 56.43 o 2 11 0 22.83 22.30 21.23 o 3 11 0 147.10 113.87 28.14 o 4 11 0 267.31 278.45 32.44 o 5 11 0 776.03 827.68 42.15 o 6 11 0 42.67 45.56 37.78 o 7 11 0 689.39 549.52 63.02 o 8 11 0 125.04 228.10 82.87 o 0 12 0 119.48 131.55 31.66 o 1 12 0 142.45 148.65 24.01 o 2 12 0 413.72 430.38 31.44 o 3 12 0 62.83 34.28 32.62 o 4 12 0 465.80 488.98 36.09 o 5 12 0 546.61 545.36 40.93 o 6 12 0 2347.20 2292.45 77.87 o 7 12 0 300.69 321.45 63.43 o 8 12 0 55.18 84.22 76.29 o 1 13 0 78.76 75.98 30.01 o 2 13 0 1.06 45.97 27.72 o 3 13 0 344.14 347.63 37.28 o 4 13 0 1012.08 1023.34 49.84 o 5 13 0 282.34 266.86 41.83 o 6 13 0 18.88 26.82 51.57 o 7 13 0 193.86 220.46 73.70 o 8 13 0 83.06 119.09 85.53 o 0 14 0 779.03 799.63 78.10 o 1 14 0 47.38 65.12 32.73 o 2 14 0 109.02 141.88 34.18 o 3 14 0 490.36 477.89 43.85 o 4 14 0 14.80 2.49 47.38 o 5 14 0 1288.72 1325.69 60.97 o 6 14 0 66.00 89.76 60.99 o 7 14 0 0.16 -34.80 85.12 o 1 15 0 93.60 94.21 37.01 o 2 15 0 447.23 520.65 43.52 o 3 15 0 23.41 8.80 38.60 o 4 15 0 609.35 549.93 56.22 o 5 15 0 1.83 -33.87 59.44 o 6 15 0 438.09 504.30 71.18 o 7 15 0 50.74 -190.78 108.33 o 0 16 0 50.99 33.67 55.72 o 1 16 0 326.76 311.86 45.44 o 2 16 0 832.84 821.48 52.72 o 3 16 0 43.99 4.12 45.29 o 4 16 0 0.55 -13.49 50.93 o 5 16 0 34.04 -32.55 73.35 o 6 16 0 0.42 -65.67 104.24 o 1 17 0 10.32 -58.25 46.51 o 2 17 0 20.70 13.45 60.71 o 3 17 0 39.94 112.69 52.52 o 4 17 0 134.10 102.94 59.17 o 5 17 0 72.24 161.78 76.81 o 0 18 0 351.62 503.15 85.02 o 1 18 0 220.83 234.66 56.48 o 2 18 0 450.10 485.95 69.89 o 3 18 0 25.97 -43.26 63.30 o 4 18 0 969.96 845.67 88.45 o 5 18 0 75.03 163.61 129.53 o 1 19 0 15.40 -1.26 149.64 o 2 19 0 290.77 273.95 70.63 o 3 19 0 1214.68 1005.28 107.62 o 0 20 0 103.24 201.43 147.39 o 1 20 0 29.08 -97.04 103.91 o 2 20 0 7.47 -60.18 215.35 o -10 1 1 4.96 -38.91 84.86 o -9 1 1 415.68 478.03 58.54 o -8 1 1 40.79 -30.79 40.11 o -7 1 1 112.36 127.78 32.43 o -6 1 1 3.16 -18.58 23.20 o -5 1 1 118.55 150.41 19.77 o -4 1 1 868.53 841.88 29.31 o -3 1 1 169.75 136.75 11.72 o -2 1 1 23253.72 24636.60 375.72 o 1 1 1 3006.54 3196.99 49.35 o 2 1 1 301.38 264.75 11.90 o 3 1 1 0.44 -11.04 12.44 o 4 1 1 1634.80 1617.18 39.12 o 5 1 1 2516.54 2773.13 66.18 o 6 1 1 288.97 304.28 26.40 o 7 1 1 80.21 87.11 29.32 o 8 1 1 81.61 64.53 46.47 o 9 1 1 542.95 560.90 68.55 o 10 1 1 338.99 135.72 244.01 o -10 2 1 91.24 192.85 104.24 o -9 2 1 402.75 346.34 53.95 o -8 2 1 1652.45 1606.77 89.88 o -7 2 1 296.33 349.15 50.49 o -6 2 1 2886.95 2965.59 73.56 o -5 2 1 478.45 504.66 26.57 o -4 2 1 532.14 542.56 27.95 o -3 2 1 4171.31 4252.31 66.72 o -2 2 1 730.03 717.87 18.58 o -1 2 1 269.37 254.83 10.23 o 1 2 1 37.02 36.59 6.15 o 2 2 1 1635.84 1608.48 28.41 o 3 2 1 401.69 463.60 22.29 o 4 2 1 72.22 70.93 13.96 o 5 2 1 627.52 529.45 27.47 o 6 2 1 139.50 133.93 28.27 o 7 2 1 24.25 34.69 29.64 o 8 2 1 821.83 697.02 63.55 o 9 2 1 24.68 -42.79 49.67 o 10 2 1 115.04 330.81 207.98 o -10 3 1 1.31 -94.79 69.39 o -9 3 1 1384.16 1434.46 72.52 o -8 3 1 512.06 611.79 61.07 o -7 3 1 1846.13 1852.34 102.63 o -6 3 1 121.39 126.23 34.79 o -5 3 1 2.48 15.55 20.10 o -4 3 1 418.62 370.76 21.45 o -3 3 1 63.11 45.33 11.54 o -2 3 1 3459.84 3468.80 54.15 o -1 3 1 153.99 146.25 7.41 o 0 3 1 65.39 60.98 6.38 o 1 3 1 4392.97 4466.46 69.62 o 2 3 1 426.39 393.93 15.17 o 3 3 1 37.96 42.97 12.41 o 4 3 1 269.73 249.68 20.16 o 5 3 1 187.19 204.89 20.30 o 6 3 1 546.53 545.28 30.90 o 7 3 1 862.03 913.57 61.69 o 8 3 1 137.93 104.65 42.30 o 9 3 1 1175.79 1336.07 70.04 o 10 3 1 226.35 393.04 224.36 o -10 4 1 199.57 259.95 76.52 o -9 4 1 680.75 802.39 72.62 o -8 4 1 481.76 494.65 48.56 o -7 4 1 604.22 599.42 42.90 o -6 4 1 5940.24 6246.97 114.84 o -5 4 1 0.29 -13.89 20.93 o -4 4 1 808.12 810.76 32.49 o -3 4 1 485.79 494.96 22.23 o -2 4 1 200.02 179.01 11.41 o -1 4 1 994.22 1112.12 21.56 o 0 4 1 13246.62 13353.80 158.36 o 1 4 1 9.08 3.68 7.43 o 2 4 1 2910.44 2792.14 44.53 o 3 4 1 543.98 558.27 20.96 o 4 4 1 2.40 6.01 16.17 o 5 4 1 11.90 18.86 23.31 o 6 4 1 233.41 208.86 28.37 o 7 4 1 14.23 -45.46 33.83 o 8 4 1 478.75 567.54 71.28 o 9 4 1 10.17 39.74 56.30 o -10 5 1 70.69 82.40 82.62 o -9 5 1 10.55 -11.42 53.93 o -8 5 1 4.83 -11.90 42.38 o -7 5 1 761.54 776.30 45.21 o -6 5 1 19.78 -10.20 26.44 o -5 5 1 735.29 651.35 32.73 o -4 5 1 4240.35 4494.77 76.72 o -3 5 1 209.70 193.32 16.60 o -2 5 1 3062.00 3076.46 48.38 o -1 5 1 1190.28 1088.25 28.24 o 0 5 1 547.33 516.75 17.46 o 1 5 1 44.41 43.67 9.06 o 2 5 1 846.16 741.64 24.67 o 3 5 1 1252.29 1179.98 33.50 o 4 5 1 2151.52 2154.74 49.22 o 5 5 1 1352.06 1312.06 45.06 o 6 5 1 39.42 10.65 29.42 o 7 5 1 1621.30 1723.69 66.36 o 8 5 1 35.38 27.81 45.98 o 9 5 1 2.36 21.99 81.90 o -10 6 1 161.73 96.79 107.27 o -9 6 1 551.31 571.08 78.16 o -8 6 1 4.35 47.17 45.59 o -7 6 1 26.10 13.34 35.50 o -6 6 1 1406.63 1431.15 54.31 o -5 6 1 1835.57 1816.56 59.89 o -4 6 1 393.20 375.07 24.20 o -3 6 1 1872.62 1668.14 37.60 o -2 6 1 3113.53 3128.59 48.61 o -1 6 1 1175.26 1213.65 26.73 o 0 6 1 1732.97 1749.53 30.92 o 1 6 1 169.71 154.84 11.69 o 2 6 1 525.81 514.06 19.97 o 3 6 1 3518.56 3371.96 61.45 o 4 6 1 13.75 4.27 19.16 o 5 6 1 5556.82 5720.07 106.57 o 6 6 1 18.32 -18.68 33.30 o 7 6 1 91.68 55.61 36.93 o 8 6 1 54.37 110.45 47.83 o 9 6 1 55.14 61.38 95.10 o -10 7 1 579.99 559.96 99.95 o -9 7 1 211.08 117.51 62.43 o -8 7 1 1486.40 1380.61 65.05 o -7 7 1 1622.48 1597.88 66.04 o -6 7 1 328.09 359.59 34.45 o -5 7 1 1141.17 1155.91 42.30 o -4 7 1 11167.44 11431.75 178.78 o -3 7 1 348.22 325.24 21.32 o -2 7 1 4628.70 4452.50 71.76 o -1 7 1 4598.57 4872.29 67.59 o 0 7 1 57.87 68.55 12.55 o 1 7 1 1185.27 1229.27 32.54 o 2 7 1 542.37 522.79 23.91 o 3 7 1 671.51 632.57 25.70 o 4 7 1 15718.00 16163.99 246.85 o 5 7 1 994.56 930.85 45.42 o 6 7 1 957.75 948.09 44.89 o 7 7 1 2550.86 2632.99 119.59 o 8 7 1 76.34 86.23 51.93 o 9 7 1 123.45 106.27 80.96 o -10 8 1 48.76 -128.60 119.84 o -9 8 1 736.84 791.55 85.50 o -8 8 1 33.17 44.88 56.74 o -7 8 1 571.77 523.99 48.35 o -6 8 1 15.75 23.53 29.96 o -5 8 1 3313.04 3378.15 69.23 o -4 8 1 550.62 584.77 27.04 o -3 8 1 5198.34 4975.36 78.61 o -2 8 1 494.20 665.82 36.03 o -1 8 1 1517.60 1472.50 32.26 o 0 8 1 3373.23 3632.69 57.91 o 1 8 1 435.04 463.56 24.38 o 2 8 1 740.82 777.96 27.89 o 3 8 1 1020.76 924.73 33.77 o 4 8 1 2.38 17.24 20.85 o 5 8 1 273.19 271.45 33.76 o 6 8 1 317.15 318.57 40.34 o 7 8 1 160.09 129.00 49.73 o 8 8 1 18.99 -24.32 57.83 o 9 8 1 114.96 72.04 87.72 o -9 9 1 29.35 92.61 81.71 o -8 9 1 264.90 254.16 62.86 o -7 9 1 1332.34 1302.42 59.80 o -6 9 1 33.34 28.49 31.78 o -5 9 1 322.69 322.20 28.84 o -4 9 1 1898.96 1955.28 64.06 o -3 9 1 14.26 -11.42 19.12 o -2 9 1 592.48 408.77 25.41 o -1 9 1 3598.26 3795.13 82.88 o 0 9 1 985.95 1019.28 32.15 o 1 9 1 270.51 194.79 17.32 o 2 9 1 5414.24 5413.50 95.99 o 3 9 1 2.08 -8.34 18.48 o 4 9 1 1861.99 1768.72 49.82 o 5 9 1 4.89 -10.16 29.15 o 6 9 1 1410.93 1469.65 87.45 o 7 9 1 1488.75 1445.28 67.84 o 8 9 1 15.07 7.88 86.04 o 9 9 1 81.06 11.63 93.52 o -9 10 1 1683.98 1890.44 124.53 o -8 10 1 1430.40 1518.54 95.10 o -7 10 1 56.72 69.88 41.08 o -6 10 1 2544.22 2519.12 73.32 o -5 10 1 760.22 760.75 37.69 o -4 10 1 256.51 212.60 27.50 o -3 10 1 735.75 696.23 35.57 o -2 10 1 100.90 112.91 19.71 o -1 10 1 7372.98 7579.02 115.62 o 0 10 1 5642.56 5546.99 97.42 o 1 10 1 989.84 1015.58 33.80 o 2 10 1 2702.96 2627.11 64.61 o 3 10 1 2308.32 2391.32 53.32 o 4 10 1 864.42 892.36 39.36 o 5 10 1 734.87 730.90 39.06 o 6 10 1 1648.54 1620.81 62.97 o 7 10 1 7.76 73.26 49.77 o 8 10 1 1772.03 1809.48 121.84 o -9 11 1 829.30 784.31 109.09 o -8 11 1 1059.55 1137.17 76.29 o -7 11 1 2319.94 2348.73 78.14 o -6 11 1 148.81 139.99 39.78 o -5 11 1 18.36 -13.21 30.60 o -4 11 1 19.09 47.85 26.45 o -3 11 1 230.23 192.96 32.85 o -2 11 1 2339.47 2326.72 54.93 o -1 11 1 3813.89 3732.81 69.90 o 0 11 1 0.58 -4.75 19.06 o 1 11 1 6359.50 6242.42 101.70 o 2 11 1 3018.74 2924.26 66.95 o 3 11 1 0.67 -28.96 23.38 o 4 11 1 400.90 419.94 35.60 o 5 11 1 779.89 792.41 43.32 o 6 11 1 36.65 64.28 42.10 o 7 11 1 1461.63 1576.57 77.81 o 8 11 1 343.08 331.86 118.95 o -8 12 1 2641.43 2610.62 116.49 o -7 12 1 433.46 459.85 58.38 o -6 12 1 928.18 1006.79 56.36 o -5 12 1 23.45 25.20 33.43 o -4 12 1 1084.77 1109.22 45.08 o -3 12 1 271.94 277.29 30.80 o 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964.74 1032.33 44.94 o -1 14 1 20.55 12.43 32.87 o 0 14 1 2037.72 1976.53 60.65 o 1 14 1 196.36 201.43 33.85 o 2 14 1 2491.84 2664.17 82.07 o 3 14 1 1162.35 1115.46 49.37 o 4 14 1 303.92 130.33 52.74 o 5 14 1 691.20 866.99 79.98 o 6 14 1 2548.46 2690.10 114.66 o 7 14 1 107.67 -5.34 94.69 o -7 15 1 165.89 176.89 81.42 o -6 15 1 21.89 15.54 70.55 o -5 15 1 2101.11 2168.28 122.50 o -4 15 1 4323.07 4157.71 107.88 o -3 15 1 267.09 198.62 53.95 o -2 15 1 694.03 716.51 45.97 o -1 15 1 1137.22 1145.86 51.01 o 0 15 1 8.15 47.66 32.89 o 1 15 1 301.59 314.31 39.13 o 2 15 1 166.97 145.34 37.13 o 3 15 1 379.82 314.84 51.51 o 4 15 1 2774.65 2681.12 99.81 o 5 15 1 906.00 899.14 81.78 o 6 15 1 358.09 312.24 93.29 o -6 16 1 659.75 522.61 100.45 o -5 16 1 1153.00 1205.27 71.63 o -4 16 1 1052.44 910.58 60.90 o -3 16 1 6251.54 6071.84 157.15 o -2 16 1 64.93 81.53 67.84 o -1 16 1 99.93 163.31 53.18 o 0 16 1 24.53 14.50 63.96 o 1 16 1 342.18 416.65 43.48 o 2 16 1 669.84 625.98 49.81 o 3 16 1 1978.73 2034.98 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