data_2240099 _cell_angle_alpha 90.000 _cell_angle_beta 119.141 _cell_angle_gamma 90.000 _cell_length_a 21.2425 _cell_length_b 5.6341 _cell_length_c 16.5372 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file hb7298Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.91 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 4 0 0 3067.43 3138.18 18.36 o 6 0 0 60158.63 57987.71 121.98 o 8 0 0 11687.29 11928.43 99.86 o 10 0 0 937.07 897.43 17.90 o 12 0 0 7943.74 7614.39 47.70 o 14 0 0 3650.13 3801.51 38.11 o 16 0 0 66.28 62.84 16.43 o 18 0 0 88.43 82.24 16.63 o 20 0 0 1128.02 1151.89 30.36 o 22 0 0 427.33 440.76 24.85 o 1 1 0 0.84 4.68 2.98 o 3 1 0 6337.76 6246.35 17.30 o 5 1 0 25.05 23.44 4.03 o 7 1 0 256.41 275.24 6.39 o 9 1 0 13.98 11.84 5.31 o 11 1 0 2843.05 2838.93 23.35 o 13 1 0 1424.16 1438.00 17.81 o 15 1 0 300.86 300.55 13.36 o 17 1 0 1565.47 1512.03 21.27 o 19 1 0 9.36 2.81 11.98 o 21 1 0 1.48 8.14 15.95 o 0 2 0 163.75 149.02 6.86 o 2 2 0 87.02 107.14 5.00 o 4 2 0 89.21 107.33 5.37 o 6 2 0 18.57 17.56 3.92 o 8 2 0 4061.76 3895.07 29.49 o 10 2 0 571.39 572.14 10.04 o 12 2 0 535.29 515.49 11.93 o 14 2 0 24.87 29.48 14.48 o 16 2 0 34.60 27.32 14.13 o 18 2 0 104.02 109.32 16.11 o 20 2 0 202.55 196.47 23.65 o 1 3 0 100.02 79.67 6.12 o 3 3 0 19.65 22.10 5.80 o 5 3 0 215.24 211.40 7.28 o 7 3 0 70.01 71.41 7.29 o 9 3 0 613.27 610.89 10.75 o 11 3 0 1615.15 1616.68 19.60 o 13 3 0 8.55 8.36 12.32 o 15 3 0 72.35 64.56 14.10 o 17 3 0 61.62 53.76 14.52 o 19 3 0 0.08 14.65 18.49 o 0 4 0 547.63 583.19 18.61 o 2 4 0 158.77 154.10 10.66 o 4 4 0 158.75 166.93 9.24 o 6 4 0 1076.33 1075.96 13.74 o 8 4 0 44.05 45.97 8.89 o 10 4 0 501.28 471.87 11.66 o 12 4 0 298.52 310.87 16.07 o 14 4 0 594.27 568.32 20.53 o 16 4 0 1.53 4.05 19.43 o 18 4 0 13.73 -1.10 19.47 o 1 5 0 2491.70 2453.16 24.91 o 3 5 0 94.11 80.18 11.18 o 5 5 0 1424.37 1400.98 20.58 o 7 5 0 3387.19 3251.07 35.67 o 9 5 0 358.61 351.11 12.05 o 11 5 0 685.89 688.97 17.11 o 13 5 0 393.17 378.37 23.41 o 15 5 0 33.02 65.00 20.71 o 0 6 0 1072.06 1112.79 29.52 o 2 6 0 930.96 983.84 20.41 o 4 6 0 2.06 5.50 12.28 o 6 6 0 153.14 175.75 14.33 o 8 6 0 308.93 326.51 16.32 o 10 6 0 55.04 54.42 16.28 o -23 1 1 0.01 7.63 16.77 o -21 1 1 543.20 591.00 21.83 o -19 1 1 16.45 18.92 11.85 o -17 1 1 17.76 16.64 10.85 o -15 1 1 491.67 488.46 14.01 o -13 1 1 1858.77 1788.52 25.71 o -11 1 1 1184.23 1256.90 14.87 o -9 1 1 15.03 12.26 4.94 o -7 1 1 1385.20 1209.35 11.87 o -5 1 1 11.54 10.56 3.60 o -3 1 1 7253.55 7172.96 21.17 o -1 1 1 657.57 538.18 6.44 o 1 1 1 278.87 252.90 4.45 o 3 1 1 179.71 153.22 5.20 o 5 1 1 9680.91 9840.22 40.55 o 7 1 1 0.76 1.91 5.16 o 9 1 1 735.17 671.20 9.14 o 11 1 1 101.29 106.38 7.13 o 13 1 1 97.96 105.04 10.53 o 15 1 1 343.02 332.70 13.66 o 17 1 1 26.47 19.89 11.64 o 19 1 1 61.40 66.18 12.71 o 21 1 1 55.59 59.49 20.82 o -22 2 1 14.84 5.93 22.06 o -20 2 1 37.15 31.80 16.28 o -18 2 1 40.52 38.60 15.86 o -16 2 1 286.00 309.23 16.92 o -14 2 1 1773.28 1767.74 28.94 o -12 2 1 534.52 541.74 10.05 o -10 2 1 83.49 77.19 5.53 o -8 2 1 109.62 115.04 5.01 o -6 2 1 1065.61 985.55 9.87 o -4 2 1 13657.78 13971.08 47.62 o -2 2 1 3757.87 4096.08 14.95 o 0 2 1 285.81 282.96 5.85 o 2 2 1 11992.74 12190.31 50.05 o 4 2 1 2862.42 2938.10 17.12 o 6 2 1 921.64 878.60 8.03 o 8 2 1 17823.57 18135.46 41.96 o 10 2 1 2007.30 1960.80 21.53 o 12 2 1 286.22 289.42 12.24 o 14 2 1 413.74 417.25 18.15 o 16 2 1 591.79 578.51 19.62 o 18 2 1 136.99 122.15 31.53 o 20 2 1 399.21 380.29 26.63 o -21 3 1 29.04 52.18 20.50 o -19 3 1 472.98 508.05 20.09 o -17 3 1 1652.08 1583.40 25.34 o -15 3 1 28.90 28.71 12.90 o -13 3 1 62.62 72.25 13.58 o -11 3 1 147.37 138.98 9.61 o -9 3 1 2226.85 2212.96 16.49 o -7 3 1 669.31 689.98 10.20 o -5 3 1 1435.32 1391.64 16.18 o -3 3 1 4417.52 4019.36 18.43 o -1 3 1 1191.61 1239.69 13.85 o 1 3 1 1239.89 1286.84 11.97 o 3 3 1 298.52 352.47 7.69 o 5 3 1 8.37 5.60 6.34 o 7 3 1 945.10 933.09 11.82 o 9 3 1 1166.62 1215.12 15.19 o 11 3 1 1074.22 1104.27 24.42 o 13 3 1 175.24 207.71 14.69 o 15 3 1 299.34 309.04 16.76 o 17 3 1 180.85 185.52 19.38 o 19 3 1 66.56 83.43 20.02 o -18 4 1 269.86 293.26 23.22 o -16 4 1 537.31 549.17 28.88 o -14 4 1 15.11 20.20 14.87 o -12 4 1 330.33 325.74 12.21 o -10 4 1 388.39 383.06 11.03 o -8 4 1 536.85 517.87 12.66 o -6 4 1 1591.85 1623.22 15.75 o -4 4 1 1151.41 1117.73 16.67 o -2 4 1 720.14 690.00 13.76 o 0 4 1 134.65 126.01 10.21 o 2 4 1 736.97 722.21 12.02 o 4 4 1 392.34 404.11 11.07 o 6 4 1 684.88 663.41 12.13 o 8 4 1 2763.44 2767.90 46.05 o 10 4 1 213.77 217.32 11.36 o 12 4 1 18.93 12.61 11.16 o 14 4 1 426.84 431.96 24.21 o 16 4 1 74.97 89.55 21.61 o 18 4 1 25.71 31.17 19.54 o -15 5 1 590.70 593.30 27.55 o -13 5 1 571.94 600.34 20.03 o -11 5 1 51.33 51.30 10.10 o -9 5 1 81.67 80.62 10.04 o -7 5 1 109.28 110.28 10.84 o -5 5 1 99.65 120.93 11.91 o -3 5 1 567.63 571.98 15.12 o -1 5 1 521.01 535.69 14.83 o 1 5 1 402.85 410.07 14.02 o 3 5 1 7.38 8.45 10.67 o 5 5 1 501.27 532.64 18.33 o 7 5 1 897.64 922.26 16.23 o 9 5 1 545.82 579.43 13.47 o 11 5 1 4.27 13.57 12.31 o 13 5 1 76.57 106.70 19.29 o 15 5 1 373.90 383.13 25.99 o -12 6 1 135.42 134.37 18.46 o -10 6 1 0.80 4.37 15.82 o -8 6 1 36.50 37.19 15.89 o -6 6 1 115.69 141.51 16.48 o -4 6 1 9.44 3.70 15.03 o -2 6 1 1.40 4.17 14.87 o 0 6 1 528.58 554.52 21.07 o 2 6 1 640.56 677.91 35.67 o 4 6 1 3.70 1.82 15.28 o 6 6 1 0.31 4.39 14.81 o 8 6 1 288.20 290.47 19.20 o 10 6 1 193.24 200.62 33.26 o -24 0 2 0.20 16.54 20.07 o -22 0 2 97.37 104.25 20.25 o -20 0 2 290.84 263.75 20.25 o -18 0 2 4272.96 4099.88 44.35 o -16 0 2 152.19 185.94 17.50 o -14 0 2 1286.10 1368.16 24.80 o -12 0 2 13225.23 12936.00 58.70 o -10 0 2 6.54 15.54 11.02 o -8 0 2 12888.96 13185.84 93.38 o -6 0 2 82891.30 79345.16 389.78 o -4 0 2 410.56 284.96 12.96 o 2 0 2 8669.96 8599.92 41.90 o 4 0 2 24169.95 22793.47 103.46 o 6 0 2 14615.12 13716.30 133.31 o 8 0 2 1637.49 1598.41 15.41 o 10 0 2 3073.95 2978.02 46.25 o 12 0 2 3374.21 3561.40 35.53 o 14 0 2 3.86 9.75 15.57 o 16 0 2 4960.87 4993.38 56.08 o 18 0 2 1600.97 1604.33 32.78 o 20 0 2 60.73 64.08 24.19 o -23 1 2 20.37 27.49 17.40 o -21 1 2 2293.19 2317.14 38.13 o -19 1 2 743.20 710.69 17.21 o -17 1 2 11.67 16.69 10.90 o -15 1 2 902.97 919.24 16.21 o -13 1 2 641.88 659.24 14.58 o -11 1 2 205.77 175.03 6.14 o -9 1 2 3733.87 3606.21 12.96 o -7 1 2 4076.58 3883.87 21.65 o -5 1 2 11082.97 10761.01 38.64 o -3 1 2 5100.59 4682.44 23.24 o -1 1 2 15695.87 14741.25 36.28 o 1 1 2 74.68 49.46 5.27 o 3 1 2 6.92 2.59 4.63 o 5 1 2 4849.57 4890.96 17.35 o 7 1 2 173.84 192.57 7.32 o 9 1 2 1115.08 1030.17 12.17 o 11 1 2 9.62 8.50 7.22 o 13 1 2 273.37 234.83 12.49 o 15 1 2 228.34 221.52 12.76 o 17 1 2 5.29 -1.07 11.52 o 19 1 2 659.75 687.25 20.98 o 21 1 2 0.00 6.79 22.97 o -22 2 2 1.31 -0.71 15.58 o -20 2 2 111.53 97.70 17.48 o -18 2 2 81.30 74.37 15.23 o -16 2 2 198.99 200.63 16.15 o -14 2 2 285.93 265.25 14.15 o -12 2 2 525.68 524.81 8.22 o -10 2 2 2266.02 2242.14 12.82 o -8 2 2 357.57 361.04 5.82 o -6 2 2 1260.46 1282.70 10.16 o -4 2 2 17676.26 18198.93 62.30 o -2 2 2 330.28 363.92 5.28 o 0 2 2 955.05 952.12 8.64 o 2 2 2 23486.89 23942.31 39.76 o 4 2 2 3481.56 3485.34 16.20 o 6 2 2 1968.52 2029.62 20.89 o 8 2 2 292.05 264.52 8.36 o 10 2 2 2493.01 2599.84 31.99 o 12 2 2 199.71 196.50 12.18 o 14 2 2 0.12 3.93 13.01 o 16 2 2 1964.34 1867.59 36.66 o 18 2 2 12.12 14.63 19.79 o 20 2 2 1.69 -0.71 22.49 o -21 3 2 162.48 160.45 17.51 o -19 3 2 0.15 2.77 15.58 o -17 3 2 83.68 95.30 14.77 o -15 3 2 896.85 892.44 27.23 o -13 3 2 300.51 311.53 13.09 o -11 3 2 201.72 187.30 9.74 o -9 3 2 2.19 6.18 7.31 o -7 3 2 1079.47 1044.76 11.67 o -5 3 2 802.71 767.41 9.86 o -3 3 2 251.68 285.27 8.24 o -1 3 2 1230.06 1233.93 11.13 o 1 3 2 654.89 682.55 9.72 o 3 3 2 1638.49 1691.42 14.92 o 5 3 2 2485.06 2527.59 21.13 o 7 3 2 1013.06 1049.39 13.62 o 9 3 2 1292.13 1353.40 16.00 o 11 3 2 38.01 42.76 10.71 o 13 3 2 17.47 21.47 16.36 o 15 3 2 229.97 249.37 21.65 o 17 3 2 125.50 134.83 18.92 o 19 3 2 33.45 60.44 20.24 o -18 4 2 0.54 4.29 15.58 o -16 4 2 344.02 376.60 19.18 o -14 4 2 500.54 491.75 19.52 o -12 4 2 3064.63 3021.44 40.01 o -10 4 2 377.38 392.12 11.21 o -8 4 2 241.43 224.03 9.95 o -6 4 2 920.15 951.75 14.34 o -4 4 2 1037.44 972.22 14.16 o -2 4 2 103.46 108.10 9.94 o 0 4 2 529.28 494.55 13.35 o 2 4 2 1592.88 1514.11 15.74 o 4 4 2 2312.88 2238.88 19.29 o 6 4 2 222.09 221.03 9.87 o 8 4 2 1559.37 1630.79 31.95 o 10 4 2 43.15 55.08 10.14 o 12 4 2 22.58 28.54 13.69 o 14 4 2 47.08 49.93 20.95 o 16 4 2 78.46 106.04 22.07 o -15 5 2 4.41 22.36 16.00 o -13 5 2 317.41 313.49 15.74 o -11 5 2 1173.09 1140.24 16.78 o -9 5 2 303.46 283.07 12.77 o -7 5 2 388.48 409.64 13.12 o -5 5 2 1374.02 1311.28 19.88 o -3 5 2 117.29 108.90 11.54 o -1 5 2 1077.60 1038.68 18.01 o 1 5 2 1804.76 1752.86 21.93 o 3 5 2 74.75 73.11 11.36 o 5 5 2 1849.49 1813.39 23.22 o 7 5 2 0.38 9.29 10.22 o 9 5 2 4.89 11.73 11.83 o 11 5 2 1303.01 1351.57 22.57 o 13 5 2 450.53 476.31 50.25 o -12 6 2 10.44 4.83 16.80 o -10 6 2 26.01 26.49 15.97 o -8 6 2 349.06 364.50 19.50 o -6 6 2 81.99 78.78 16.06 o -4 6 2 106.01 105.15 16.51 o -2 6 2 2.79 17.93 15.44 o 0 6 2 32.30 25.78 15.39 o 2 6 2 120.40 97.25 16.50 o 4 6 2 94.28 87.13 16.39 o 6 6 2 0.01 8.56 15.61 o 8 6 2 96.75 87.47 20.33 o 10 6 2 17.94 39.15 20.97 o -23 1 3 50.05 45.22 17.29 o -21 1 3 142.26 144.83 17.36 o -19 1 3 470.03 490.30 15.41 o -17 1 3 345.82 336.46 13.93 o -15 1 3 1244.34 1234.72 17.62 o -13 1 3 559.89 554.04 12.31 o -11 1 3 249.04 226.98 13.36 o -9 1 3 1740.66 1780.61 10.88 o -7 1 3 2532.79 2577.20 13.79 o -5 1 3 79.50 86.26 7.30 o -3 1 3 719.62 601.86 8.21 o -1 1 3 8157.28 7954.31 43.13 o 1 1 3 40.80 40.60 9.06 o 3 1 3 8658.72 8508.52 52.36 o 5 1 3 6214.76 6594.78 28.57 o 7 1 3 1076.51 1151.81 18.30 o 9 1 3 150.73 131.20 8.08 o 11 1 3 1610.48 1616.22 18.31 o 13 1 3 72.16 76.38 11.54 o 15 1 3 28.10 22.31 10.91 o 17 1 3 299.21 293.66 17.15 o 19 1 3 82.01 99.98 15.48 o -22 2 3 292.12 287.58 17.83 o -20 2 3 692.06 688.97 20.09 o -18 2 3 1.70 8.88 13.22 o -16 2 3 0.87 8.98 12.69 o -14 2 3 555.62 508.17 15.57 o -12 2 3 360.31 364.13 7.41 o -10 2 3 4461.43 4504.62 37.59 o -8 2 3 633.76 630.65 9.42 o -6 2 3 293.40 301.96 7.19 o -4 2 3 387.99 359.86 6.92 o -2 2 3 3.94 0.99 3.91 o 0 2 3 5123.09 5326.05 37.45 o 2 2 3 4221.25 4627.88 23.51 o 4 2 3 1579.13 1764.29 11.52 o 6 2 3 551.18 533.70 8.85 o 8 2 3 6.15 8.33 7.26 o 10 2 3 62.62 87.36 8.80 o 12 2 3 1884.30 1901.77 43.84 o 14 2 3 1136.66 1152.30 31.89 o 16 2 3 41.76 39.67 18.91 o 18 2 3 46.75 58.85 21.62 o -21 3 3 13.36 17.52 15.80 o -19 3 3 1029.46 1056.32 23.28 o -17 3 3 575.57 559.33 18.58 o -15 3 3 81.16 84.38 13.26 o -13 3 3 5227.97 5072.21 63.68 o -11 3 3 2654.49 2574.80 19.98 o -9 3 3 113.62 101.52 8.80 o -7 3 3 5.50 9.90 7.11 o -5 3 3 61.52 75.21 7.03 o -3 3 3 612.33 619.92 7.52 o -1 3 3 7.18 15.29 5.37 o 1 3 3 0.00 1.42 6.12 o 3 3 3 28.16 34.82 6.09 o 5 3 3 562.73 585.42 9.29 o 7 3 3 0.31 5.01 8.10 o 9 3 3 209.53 199.85 10.47 o 11 3 3 512.01 507.64 16.55 o 13 3 3 4.90 12.86 17.41 o 15 3 3 103.82 95.68 17.80 o 17 3 3 43.50 48.75 18.02 o -20 4 3 26.58 31.17 16.85 o -18 4 3 102.26 87.13 16.53 o -16 4 3 13.11 5.08 15.75 o -14 4 3 1.20 3.86 14.25 o -12 4 3 554.95 588.68 13.81 o -10 4 3 307.53 303.40 10.64 o -8 4 3 325.83 306.58 11.54 o -6 4 3 460.01 482.17 12.00 o -4 4 3 203.92 161.80 10.50 o -2 4 3 1738.86 1724.39 18.93 o 0 4 3 1740.77 1766.32 15.98 o 2 4 3 837.37 828.60 13.02 o 4 4 3 1701.14 1702.95 19.34 o 6 4 3 152.63 156.22 10.30 o 8 4 3 2.03 3.01 10.77 o 10 4 3 845.23 807.91 17.82 o 12 4 3 721.94 676.70 26.48 o 14 4 3 178.92 165.84 22.11 o 16 4 3 74.81 91.65 22.64 o -17 5 3 7.57 8.81 17.40 o -15 5 3 91.77 107.99 21.99 o -13 5 3 644.56 700.45 22.10 o -11 5 3 318.42 337.25 15.66 o -9 5 3 26.30 30.69 12.43 o -7 5 3 2239.66 2302.54 26.05 o -5 5 3 165.05 164.21 14.71 o -3 5 3 15.83 19.63 13.35 o -1 5 3 638.11 682.75 19.48 o 1 5 3 2496.40 2600.67 31.38 o 3 5 3 921.98 939.77 18.05 o 5 5 3 14.33 26.39 11.76 o 7 5 3 758.35 821.38 23.38 o 9 5 3 259.76 251.69 14.14 o 11 5 3 14.17 27.38 12.70 o 13 5 3 684.00 755.75 29.48 o -12 6 3 19.09 17.67 17.23 o -10 6 3 8.31 8.36 15.99 o -8 6 3 11.15 13.62 15.62 o -6 6 3 14.91 16.91 15.75 o -4 6 3 500.87 515.36 20.93 o -2 6 3 193.01 215.63 17.71 o 0 6 3 176.48 203.96 17.63 o 2 6 3 19.51 17.56 15.83 o 4 6 3 90.39 100.91 16.92 o 6 6 3 21.30 38.22 19.09 o 8 6 3 2.17 7.58 20.44 o -24 0 4 2306.12 2317.35 42.07 o -22 0 4 701.65 683.31 26.48 o -20 0 4 939.14 835.11 25.53 o -18 0 4 2822.65 2862.15 54.00 o -16 0 4 4.99 11.20 14.62 o -14 0 4 4762.71 5110.47 214.40 o -12 0 4 13163.35 13248.30 58.41 o -10 0 4 10564.65 10393.20 144.78 o -8 0 4 221.11 219.73 17.42 o -6 0 4 10306.76 9406.18 34.92 o -4 0 4 28431.06 26709.95 70.05 o -2 0 4 6743.06 6689.80 27.00 o 0 0 4 7224.19 6744.92 28.13 o 2 0 4 485.82 383.59 15.98 o 4 0 4 78.14 76.37 8.73 o 6 0 4 152.46 164.45 9.75 o 8 0 4 3005.20 2781.70 32.01 o 10 0 4 2717.46 2837.98 24.39 o 12 0 4 304.40 311.43 18.06 o 14 0 4 121.55 138.37 16.46 o 16 0 4 106.63 115.91 24.62 o 18 0 4 34.79 19.15 22.03 o -23 1 4 2.26 11.29 16.35 o -21 1 4 44.48 56.19 15.77 o -19 1 4 94.37 118.59 11.99 o -17 1 4 484.13 470.79 14.56 o -15 1 4 452.30 442.50 12.86 o -13 1 4 6.07 3.05 8.09 o -11 1 4 298.98 291.85 6.93 o -9 1 4 124.47 144.49 6.31 o -7 1 4 190.49 195.17 7.45 o -5 1 4 32660.80 31831.86 66.71 o -3 1 4 1045.62 873.05 14.95 o -1 1 4 1742.09 1569.39 13.20 o 1 1 4 889.66 955.13 13.58 o 3 1 4 883.42 911.34 8.10 o 5 1 4 59.72 62.29 5.88 o 7 1 4 0.00 5.09 6.99 o 9 1 4 13.31 20.22 8.17 o 11 1 4 1058.26 1052.16 16.49 o 13 1 4 1681.14 1643.71 24.39 o 15 1 4 149.96 135.46 14.65 o 17 1 4 1.86 3.96 14.21 o 19 1 4 89.57 92.71 18.57 o -22 2 4 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