data_2240852 _cell_angle_alpha 90.000 _cell_angle_beta 113.805 _cell_angle_gamma 90.000 _cell_length_a 11.8064 _cell_length_b 12.0625 _cell_length_c 6.4969 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7001 _cod_data_source_file wm5174Isup2.hkl _cod_data_source_block I _shelx_title ' EL14_D242_DRX2_S107 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.36 _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 6709.70 6969.23 68.70 o 4 0 0 12502.59 11289.81 175.67 o 6 0 0 13754.23 14292.12 136.64 o 8 0 0 6533.69 5972.01 84.77 o 10 0 0 5911.74 6074.79 150.26 o 12 0 0 806.61 855.02 79.47 o 14 0 0 10249.65 10226.98 297.64 o 1 1 0 547.10 576.15 4.93 o 3 1 0 6917.84 7552.12 51.35 o 5 1 0 24727.00 26321.68 194.26 o 7 1 0 5353.99 5374.48 53.32 o 9 1 0 870.57 868.98 19.93 o 11 1 0 1453.72 1241.15 70.41 o 13 1 0 1397.02 1241.52 113.74 o 15 1 0 95.05 38.85 35.22 o 0 2 0 8086.59 8306.53 66.86 o 2 2 0 2663.15 2602.92 18.41 o 4 2 0 14642.68 15767.86 107.06 o 6 2 0 157.76 173.77 6.79 o 8 2 0 7.47 5.56 5.41 o 10 2 0 1280.55 1321.34 36.67 o 12 2 0 161.96 153.43 26.35 o 14 2 0 160.00 113.52 32.03 o 1 3 0 4847.91 4952.90 34.31 o 3 3 0 26819.94 26533.99 176.14 o 5 3 0 3700.99 4155.18 36.64 o 7 3 0 28829.76 29082.48 246.82 o 9 3 0 316.28 344.30 16.28 o 11 3 0 7795.38 7718.22 124.49 o 13 3 0 357.48 312.33 34.44 o 15 3 0 199.75 183.49 53.41 o 0 4 0 6919.16 6777.24 73.71 o 2 4 0 36764.69 37450.78 248.09 o 4 4 0 842.80 1098.71 16.80 o 6 4 0 8396.99 8396.96 81.84 o 8 4 0 93.84 121.33 11.98 o 10 4 0 1370.59 1302.64 50.94 o 12 4 0 4282.82 4496.10 208.74 o 14 4 0 1454.97 1530.10 132.81 o 1 5 0 3552.24 4694.92 40.87 o 3 5 0 18064.28 19787.34 136.38 o 5 5 0 4741.83 4816.11 47.96 o 7 5 0 1453.26 1354.70 27.95 o 9 5 0 4041.27 3935.46 66.90 o 11 5 0 293.25 291.72 29.94 o 13 5 0 843.65 870.82 53.70 o 0 6 0 5213.05 5277.76 67.29 o 2 6 0 5706.25 6196.28 53.41 o 4 6 0 709.35 737.05 14.38 o 6 6 0 3461.45 3380.24 42.18 o 8 6 0 216.21 250.42 18.66 o 10 6 0 793.97 826.05 47.50 o 12 6 0 661.09 721.67 45.86 o 14 6 0 1527.93 1550.75 85.66 o 1 7 0 6413.71 6628.65 54.22 o 3 7 0 1833.60 1972.94 25.92 o 5 7 0 6609.49 6873.14 67.81 o 7 7 0 1016.45 1075.88 25.29 o 9 7 0 1348.98 1430.27 40.70 o 11 7 0 14.16 38.33 20.46 o 13 7 0 1886.88 2125.93 114.41 o 0 8 0 1405.19 1540.38 30.08 o 2 8 0 110.68 104.62 7.17 o 4 8 0 356.15 322.02 11.88 o 6 8 0 1017.69 1096.38 25.37 o 8 8 0 87.04 89.96 12.94 o 10 8 0 471.21 432.52 36.24 o 12 8 0 781.28 759.41 49.51 o 1 9 0 789.50 854.10 24.93 o 3 9 0 760.25 727.34 15.80 o 5 9 0 229.48 146.56 15.81 o 7 9 0 255.93 275.23 20.62 o 9 9 0 124.60 139.23 19.30 o 11 9 0 427.58 435.56 39.38 o 13 9 0 393.22 428.76 59.15 o 0 10 0 6152.94 5619.79 75.60 o 2 10 0 192.32 189.83 10.31 o 4 10 0 69.28 64.28 8.99 o 6 10 0 301.55 277.13 19.05 o 8 10 0 2207.83 2210.70 54.62 o 10 10 0 168.85 141.47 28.02 o 12 10 0 337.61 352.24 44.61 o 1 11 0 42.58 36.77 7.80 o 3 11 0 2323.88 2356.84 43.37 o 5 11 0 941.51 872.67 27.81 o 7 11 0 835.20 815.87 30.38 o 9 11 0 6.10 15.02 18.81 o 11 11 0 113.77 120.74 34.59 o 0 12 0 3538.79 3375.52 68.82 o 2 12 0 852.70 838.62 24.00 o 4 12 0 518.00 557.43 21.29 o 6 12 0 1069.95 1025.50 33.09 o 8 12 0 302.72 327.35 22.24 o 10 12 0 777.11 808.80 50.52 o 1 13 0 922.41 884.29 27.72 o 3 13 0 65.57 40.78 10.38 o 5 13 0 187.14 209.20 17.90 o 7 13 0 1531.13 1508.11 57.23 o 9 13 0 364.00 399.46 32.54 o 0 14 0 7222.41 7142.38 119.56 o 2 14 0 1274.04 1271.48 34.32 o 4 14 0 1209.20 1358.44 40.41 o 6 14 0 364.83 357.39 25.85 o 8 14 0 105.85 112.76 23.03 o 1 15 0 65.19 70.36 14.21 o 3 15 0 55.42 38.32 15.92 o 5 15 0 2719.15 2838.08 63.92 o 7 15 0 2111.49 2124.92 58.38 o 0 16 0 56.53 79.50 35.77 o 2 16 0 178.76 177.31 23.28 o 4 16 0 127.53 141.01 22.04 o 1 17 0 325.66 291.39 33.43 o -15 1 1 750.44 695.66 57.07 o -13 1 1 13.53 2.39 22.64 o -11 1 1 1119.08 1063.68 30.69 o -9 1 1 1306.68 1331.85 25.51 o -7 1 1 102.50 154.57 8.49 o -5 1 1 6791.38 7608.74 55.06 o -3 1 1 2563.72 2470.22 21.77 o -1 1 1 139.13 146.63 3.54 o 1 1 1 1365.25 1307.78 15.21 o 3 1 1 684.32 692.88 11.60 o 5 1 1 2647.69 2940.14 30.08 o 7 1 1 3481.12 3487.09 38.92 o 9 1 1 2879.89 2818.13 49.69 o 11 1 1 767.91 707.77 43.26 o 13 1 1 3.18 -22.84 22.84 o -14 2 1 8.88 7.94 31.33 o -12 2 1 5.95 15.53 16.90 o -10 2 1 1243.84 1202.05 26.30 o -8 2 1 60.84 60.14 8.09 o -6 2 1 103.52 91.87 4.90 o -4 2 1 4055.84 4530.63 37.85 o -2 2 1 5251.57 5319.15 39.62 o 0 2 1 17.41 5.48 2.49 o 2 2 1 3228.68 3335.11 32.89 o 4 2 1 1459.62 1611.79 19.35 o 6 2 1 104.56 112.35 6.55 o 8 2 1 84.95 81.82 8.74 o 10 2 1 203.33 191.07 21.44 o 12 2 1 1507.32 1402.19 75.86 o 14 2 1 1985.02 1852.30 92.79 o -15 3 1 1150.15 1125.05 71.22 o -13 3 1 1310.22 1322.81 59.62 o -11 3 1 90.86 106.99 15.97 o -9 3 1 1472.21 1466.32 31.21 o -7 3 1 1943.13 2103.74 27.65 o -5 3 1 471.69 614.53 13.78 o -3 3 1 705.69 560.42 10.28 o -1 3 1 3004.21 2943.05 26.24 o 1 3 1 12871.81 13044.15 97.06 o 3 3 1 25.32 51.67 5.86 o 5 3 1 3834.75 3633.32 38.83 o 7 3 1 149.06 159.00 8.47 o 9 3 1 5176.36 5147.92 99.41 o 11 3 1 868.94 844.45 86.82 o 13 3 1 253.01 272.57 39.67 o -14 4 1 2231.10 2237.00 85.93 o -12 4 1 30.81 30.19 16.61 o -10 4 1 594.10 599.04 26.72 o -8 4 1 7853.96 7722.63 79.24 o -6 4 1 640.74 603.95 17.56 o -4 4 1 1131.78 913.95 14.02 o -2 4 1 75.91 113.97 6.22 o 0 4 1 7942.50 7185.54 52.43 o 2 4 1 89.37 128.49 6.36 o 4 4 1 77.02 89.21 6.87 o 6 4 1 14887.76 14882.85 133.76 o 8 4 1 1374.61 1467.99 26.49 o 10 4 1 1504.89 1493.63 54.82 o 12 4 1 93.38 77.48 29.17 o 14 4 1 873.45 810.97 76.58 o -15 5 1 38.86 36.06 29.06 o -13 5 1 0.07 -18.00 19.09 o -11 5 1 715.97 704.55 33.74 o -9 5 1 56.72 51.31 11.22 o -7 5 1 38.72 51.06 9.14 o -5 5 1 197.64 197.05 8.51 o -3 5 1 512.75 619.97 18.26 o -1 5 1 349.76 269.07 8.53 o 1 5 1 31.46 26.06 4.63 o 3 5 1 3952.76 4076.83 44.03 o 5 5 1 0.06 -0.26 5.40 o 7 5 1 1112.89 1086.40 20.84 o 9 5 1 3312.21 3090.86 77.79 o 11 5 1 23.45 -11.06 18.39 o 13 5 1 620.99 541.34 52.77 o -14 6 1 166.66 153.74 30.37 o -12 6 1 43.77 32.49 21.49 o -10 6 1 2817.44 2648.06 57.00 o -8 6 1 387.85 449.43 19.70 o -6 6 1 2507.09 2547.03 35.45 o -4 6 1 709.27 704.15 17.03 o -2 6 1 4061.95 3960.89 40.05 o 0 6 1 416.95 418.22 9.72 o 2 6 1 1055.87 1106.08 18.29 o 4 6 1 36.82 48.37 7.19 o 6 6 1 1386.47 1335.70 27.98 o 8 6 1 1768.99 1736.07 38.12 o 10 6 1 170.35 199.09 23.07 o 12 6 1 353.05 302.61 52.02 o -13 7 1 401.42 388.19 63.25 o -11 7 1 5801.33 5817.58 95.14 o -9 7 1 1443.77 1398.55 34.72 o -7 7 1 2940.03 2852.87 41.20 o -5 7 1 2476.29 2485.69 34.80 o -3 7 1 1.19 -5.48 5.58 o -1 7 1 7932.79 8040.37 63.67 o 1 7 1 3444.07 3269.79 36.97 o 3 7 1 28015.62 27208.39 243.04 o 5 7 1 5.46 19.13 8.19 o 7 7 1 10242.43 10244.96 122.62 o 9 7 1 738.40 718.44 41.95 o 11 7 1 54.20 78.30 23.13 o 13 7 1 3888.16 3834.49 140.05 o -14 8 1 2203.35 2092.95 134.74 o -12 8 1 83.72 50.15 23.07 o -10 8 1 534.67 537.69 28.77 o -8 8 1 5932.97 5829.08 77.16 o -6 8 1 985.85 956.00 22.78 o -4 8 1 6267.58 5892.29 60.10 o -2 8 1 1974.05 1907.87 26.91 o 0 8 1 7490.67 7473.32 64.60 o 2 8 1 1605.47 1656.92 26.85 o 4 8 1 109.79 130.72 11.32 o 6 8 1 7123.10 6876.47 84.67 o 8 8 1 3687.39 3720.68 75.71 o 10 8 1 729.68 714.87 45.53 o 12 8 1 392.29 471.21 60.72 o -13 9 1 163.43 125.03 43.73 o -11 9 1 187.06 242.51 27.77 o -9 9 1 182.82 189.16 19.28 o -7 9 1 1326.47 1246.18 34.54 o -5 9 1 960.87 946.34 22.24 o -3 9 1 9.86 3.68 7.21 o -1 9 1 292.32 352.76 13.49 o 1 9 1 609.98 529.59 18.37 o 3 9 1 702.28 749.07 37.72 o 5 9 1 994.82 1003.01 29.51 o 7 9 1 2.04 10.48 12.76 o 9 9 1 1884.34 1920.20 56.80 o 11 9 1 302.35 377.71 39.13 o -12 10 1 1081.31 1106.11 69.38 o -10 10 1 4.80 -6.10 14.77 o -8 10 1 6630.99 6472.09 95.10 o -6 10 1 52.40 32.99 10.57 o -4 10 1 12077.39 12199.13 111.06 o -2 10 1 137.57 114.40 10.26 o 0 10 1 5018.20 4751.94 54.02 o 2 10 1 919.08 859.13 24.45 o 4 10 1 976.87 1017.46 27.89 o 6 10 1 6453.98 6402.35 80.27 o 8 10 1 949.09 985.27 51.57 o 10 10 1 3089.94 3188.37 84.52 o -11 11 1 3054.95 3056.58 86.83 o -9 11 1 4395.85 4447.94 84.67 o -7 11 1 1955.14 1951.89 47.88 o -5 11 1 106.02 101.57 11.27 o -3 11 1 8.42 5.69 7.62 o -1 11 1 873.80 884.87 22.08 o 1 11 1 8287.82 8054.66 80.48 o 3 11 1 7512.98 7410.90 79.49 o 5 11 1 6657.26 6437.09 77.80 o 7 11 1 999.19 947.50 35.95 o 9 11 1 1410.98 1348.99 65.38 o 11 11 1 466.34 418.09 41.20 o -10 12 1 1821.61 1998.01 97.51 o -8 12 1 58.75 54.98 16.45 o -6 12 1 5658.28 5543.21 73.26 o -4 12 1 543.59 550.20 20.53 o -2 12 1 9599.85 9574.11 95.65 o 0 12 1 17.73 7.02 8.77 o 2 12 1 4104.59 4214.78 55.14 o 4 12 1 147.65 149.47 14.81 o 6 12 1 14.78 28.90 13.02 o 8 12 1 2562.56 2676.57 63.83 o 10 12 1 47.59 23.74 23.94 o -9 13 1 658.34 664.87 37.91 o -7 13 1 25.57 22.13 13.40 o -5 13 1 2275.98 2164.51 40.80 o -3 13 1 1361.06 1306.71 47.00 o -1 13 1 192.80 208.10 16.80 o 1 13 1 512.96 489.31 21.37 o 3 13 1 1706.72 1649.07 38.27 o 5 13 1 1.09 -2.98 12.20 o 7 13 1 188.58 190.23 25.70 o 9 13 1 1899.19 1833.85 70.81 o -8 14 1 261.32 198.23 22.36 o -6 14 1 3012.50 2962.65 59.29 o -4 14 1 484.43 520.86 25.64 o -2 14 1 5262.69 5083.83 67.78 o 0 14 1 2.81 -2.69 12.78 o 2 14 1 961.56 942.12 46.05 o 4 14 1 175.34 174.67 19.63 o 6 14 1 36.04 -4.21 15.93 o 8 14 1 1992.44 2016.51 77.39 o -7 15 1 0.05 8.26 16.62 o -5 15 1 1648.21 1775.62 51.76 o -3 15 1 721.38 735.28 32.33 o -1 15 1 426.76 473.37 27.86 o 1 15 1 5701.91 5690.53 88.74 o 3 15 1 1079.45 1039.93 47.92 o 5 15 1 2792.32 2892.20 117.37 o -6 16 1 106.95 102.17 24.22 o -4 16 1 2813.89 2846.73 66.24 o -2 16 1 988.75 892.38 45.16 o 0 16 1 23.80 41.39 17.88 o 2 16 1 49.75 10.43 18.14 o 4 16 1 119.45 146.73 24.33 o -1 17 1 1174.00 1046.56 50.29 o 1 17 1 205.11 200.24 27.68 o -16 0 2 1466.60 1400.53 251.26 o -14 0 2 1490.01 1221.12 95.28 o -12 0 2 4921.09 4930.43 104.62 o -10 0 2 3860.16 3831.36 106.86 o -8 0 2 51745.26 50723.38 570.18 o -6 0 2 4897.68 5197.26 85.10 o -4 0 2 22871.27 22180.25 272.71 o -2 0 2 7080.18 6791.74 89.34 o 0 0 2 20560.16 20334.09 506.79 o 2 0 2 3496.60 2745.61 82.62 o 4 0 2 1146.67 1177.99 32.55 o 6 0 2 22432.74 22296.00 256.80 o 8 0 2 133.05 133.79 18.32 o 10 0 2 12425.01 12096.28 249.42 o 12 0 2 355.04 462.45 126.57 o -15 1 2 1236.68 1254.77 74.03 o -13 1 2 2015.44 2119.39 63.31 o -11 1 2 427.96 494.18 23.27 o -9 1 2 32.59 17.40 6.52 o -7 1 2 274.65 308.54 10.15 o -5 1 2 3378.87 3936.52 43.20 o -3 1 2 9943.06 9681.95 93.31 o -1 1 2 36110.14 36698.04 410.29 o 1 1 2 9060.55 8723.96 116.17 o 3 1 2 0.67 -3.02 4.50 o 5 1 2 716.91 701.44 18.15 o 7 1 2 211.78 180.04 14.55 o 9 1 2 64.73 71.69 14.33 o 11 1 2 474.48 478.31 38.86 o 13 1 2 1067.78 1071.24 72.04 o -16 2 2 10.41 -25.74 28.63 o -14 2 2 3779.31 3640.51 138.34 o -12 2 2 229.24 207.08 19.95 o -10 2 2 958.07 976.25 30.32 o -8 2 2 4204.43 4410.11 41.33 o -6 2 2 979.62 1057.73 20.46 o -4 2 2 105.99 55.74 5.67 o -2 2 2 393.16 383.15 8.49 o 0 2 2 24.12 8.49 3.86 o 2 2 2 4513.58 5362.72 63.04 o 4 2 2 1589.20 1608.96 21.58 o 6 2 2 324.76 339.39 11.00 o 8 2 2 103.86 150.45 14.63 o 10 2 2 899.95 906.66 47.05 o 12 2 2 1287.38 1263.37 72.80 o -15 3 2 1258.59 1329.54 75.79 o -13 3 2 292.42 339.19 32.70 o -11 3 2 14448.15 14160.37 176.06 o -9 3 2 6.28 15.70 6.59 o -7 3 2 2450.62 2523.95 28.21 o -5 3 2 16577.94 16284.53 136.52 o -3 3 2 549.91 618.08 11.95 o -1 3 2 11844.69 10463.52 96.94 o 1 3 2 5668.50 6464.61 56.58 o 3 3 2 21771.93 21348.54 177.88 o 5 3 2 935.23 967.21 19.10 o 7 3 2 6500.68 6576.42 79.28 o 9 3 2 6451.20 6450.15 120.80 o 11 3 2 182.20 196.99 33.37 o 13 3 2 2605.11 2446.35 108.20 o -16 4 2 422.61 475.08 65.02 o -14 4 2 1006.40 1007.76 55.11 o -12 4 2 497.12 519.57 29.96 o -10 4 2 8981.10 8809.70 102.65 o -8 4 2 7468.53 7536.45 71.85 o -6 4 2 28299.08 29239.31 229.14 o -4 4 2 2422.28 2949.93 35.83 o -2 4 2 317.22 577.92 11.15 o 0 4 2 1459.75 1947.58 24.63 o 2 4 2 826.22 948.46 16.78 o 4 4 2 6723.28 6721.78 68.33 o 6 4 2 6018.34 5884.14 65.38 o 8 4 2 9614.05 9666.53 110.35 o 10 4 2 866.85 843.74 48.12 o 12 4 2 1004.28 1051.74 68.78 o -15 5 2 172.59 178.06 31.75 o -13 5 2 4380.96 4278.27 98.88 o -11 5 2 145.42 126.61 15.55 o -9 5 2 756.29 709.95 23.36 o -7 5 2 6485.92 6348.21 60.27 o -5 5 2 703.72 715.00 16.57 o -3 5 2 11560.66 11570.02 97.19 o -1 5 2 4092.59 4658.47 39.17 o 1 5 2 8536.01 8479.67 72.29 o 3 5 2 1093.09 1108.15 19.87 o 5 5 2 3875.72 3757.05 48.32 o 7 5 2 655.91 662.82 25.14 o 9 5 2 3.72 -11.32 16.40 o 11 5 2 2146.84 2204.97 111.84 o -14 6 2 881.63 894.83 66.85 o -12 6 2 286.21 248.76 22.32 o -10 6 2 321.60 285.34 16.77 o -8 6 2 390.49 370.88 18.61 o -6 6 2 88.80 85.21 8.42 o -4 6 2 9428.25 9682.06 89.60 o -2 6 2 128.55 152.56 8.41 o 0 6 2 1167.85 1206.11 16.88 o 2 6 2 3926.39 3944.28 58.45 o 4 6 2 3948.48 4066.89 46.62 o 6 6 2 136.57 144.89 11.56 o 8 6 2 371.26 401.33 24.51 o 10 6 2 217.97 248.95 37.07 o 12 6 2 19.43 -5.85 32.86 o -15 7 2 5.62 6.62 28.67 o -13 7 2 788.72 826.17 54.01 o -11 7 2 8.78 24.61 11.50 o -9 7 2 2374.54 2498.69 52.45 o -7 7 2 416.87 483.08 14.24 o -5 7 2 628.21 621.81 17.94 o -3 7 2 8913.38 8561.21 82.35 o -1 7 2 12.02 11.87 4.81 o 1 7 2 9193.54 8842.98 85.57 o 3 7 2 357.36 359.67 21.69 o 5 7 2 2526.63 2559.73 45.00 o 7 7 2 1756.18 1801.48 38.61 o 9 7 2 62.30 49.04 19.30 o 11 7 2 849.10 733.31 58.73 o -14 8 2 3031.68 3131.44 104.98 o -12 8 2 1701.11 1783.40 48.79 o -10 8 2 651.65 734.21 28.68 o -8 8 2 93.17 94.53 10.56 o -6 8 2 2461.80 2382.89 34.99 o -4 8 2 35.54 19.29 7.81 o -2 8 2 3668.15 3567.38 42.43 o 0 8 2 2683.97 2639.28 35.79 o 2 8 2 929.06 923.88 33.00 o 4 8 2 12095.20 11790.05 126.99 o 6 8 2 75.67 101.13 15.18 o 8 8 2 454.12 465.84 28.68 o 10 8 2 127.76 176.51 27.83 o -13 9 2 296.70 305.70 33.24 o -11 9 2 932.52 904.51 38.34 o -9 9 2 3281.99 3313.57 54.59 o -7 9 2 164.51 170.24 14.54 o -5 9 2 451.78 362.86 16.55 o -3 9 2 607.32 611.50 22.48 o 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