data_2239477 _cell_angle_alpha 90.000 _cell_angle_beta 112.837 _cell_angle_gamma 90.000 _cell_length_a 14.1130 _cell_length_b 11.1610 _cell_length_c 16.7080 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file fj2661Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' AS_1_91' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.75 _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 1262.72 1433.64 19.07 o 4 0 0 22902.70 23597.74 672.88 o 6 0 0 11336.22 12238.67 370.34 o 8 0 0 3676.13 4588.24 151.99 o 10 0 0 174.03 109.40 23.17 o 12 0 0 437.89 443.67 43.43 o 14 0 0 168.81 171.34 34.00 o 16 0 0 17.41 74.23 36.35 o 3 1 0 6209.07 6344.93 94.05 o 5 1 0 2696.77 2854.77 71.91 o 7 1 0 9.76 3.94 8.55 o 9 1 0 169.51 141.69 14.67 o 11 1 0 129.23 80.03 24.72 o 13 1 0 10.30 25.97 18.05 o 15 1 0 15.54 7.49 62.59 o 0 2 0 26714.04 26073.18 559.24 o 2 2 0 216.07 228.07 9.83 o 4 2 0 1061.90 1124.68 20.14 o 6 2 0 13.37 5.82 9.92 o 8 2 0 14.71 8.83 9.34 o 10 2 0 327.86 302.18 20.30 o 12 2 0 80.04 68.36 23.65 o 14 2 0 1.61 41.30 20.21 o 16 2 0 1.16 39.51 23.74 o 1 3 0 100.37 58.09 2.94 o 3 3 0 1463.42 1673.45 26.41 o 5 3 0 3993.67 4165.37 67.47 o 7 3 0 109.06 136.09 10.58 o 9 3 0 511.45 423.61 20.56 o 11 3 0 166.78 124.72 19.68 o 13 3 0 27.09 26.38 17.15 o 15 3 0 2.24 25.42 31.52 o 0 4 0 8423.46 7337.54 170.14 o 2 4 0 2587.49 2989.47 60.21 o 4 4 0 59.81 45.72 5.33 o 6 4 0 2600.83 2748.92 67.19 o 8 4 0 516.37 645.03 24.94 o 10 4 0 249.09 338.03 29.86 o 12 4 0 162.30 199.76 38.15 o 14 4 0 0.01 33.20 46.76 o 16 4 0 9.18 0.52 35.51 o 1 5 0 1019.57 946.57 29.12 o 3 5 0 3372.30 3421.14 54.68 o 5 5 0 469.74 481.47 12.46 o 7 5 0 1272.78 1600.19 46.06 o 9 5 0 1675.37 1618.75 60.71 o 11 5 0 103.95 178.99 19.95 o 13 5 0 20.56 45.55 18.08 o 15 5 0 4.37 -30.34 30.34 o 0 6 0 4801.54 5431.94 151.73 o 2 6 0 2180.84 2133.32 39.15 o 4 6 0 774.82 827.72 28.21 o 6 6 0 336.27 278.30 12.20 o 8 6 0 1836.17 1937.35 76.61 o 10 6 0 51.28 73.56 20.69 o 12 6 0 2.47 -8.12 23.88 o 14 6 0 6.87 12.02 18.54 o 1 7 0 1339.17 1241.35 30.74 o 3 7 0 509.72 405.14 11.05 o 5 7 0 279.20 282.03 8.85 o 7 7 0 2.44 7.76 10.12 o 9 7 0 90.51 135.37 15.12 o 11 7 0 0.01 -14.55 14.55 o 13 7 0 77.84 89.94 55.32 o 0 8 0 18.65 48.76 15.24 o 2 8 0 300.91 226.93 15.71 o 4 8 0 430.12 341.27 20.42 o 6 8 0 216.09 266.80 32.21 o 8 8 0 4.06 18.26 15.42 o 10 8 0 63.33 16.57 15.32 o 12 8 0 150.09 117.25 17.00 o 14 8 0 0.97 -30.08 30.08 o 1 9 0 274.39 325.83 21.38 o 3 9 0 29.68 8.26 13.35 o 5 9 0 304.40 259.25 12.83 o 7 9 0 2.34 -24.02 24.02 o 11 9 0 210.41 184.96 27.36 o 13 9 0 29.14 -10.62 27.28 o 0 10 0 152.04 150.96 25.38 o 2 10 0 1787.31 1727.32 63.08 o 4 10 0 183.01 155.04 19.09 o 6 10 0 41.53 75.59 31.88 o 8 10 0 198.12 263.19 37.58 o 10 10 0 56.05 67.66 22.88 o 1 11 0 342.66 403.82 53.24 o 3 11 0 21.12 52.92 18.32 o 5 11 0 38.70 4.51 16.97 o 7 11 0 43.41 64.14 28.04 o 9 11 0 14.30 28.61 30.70 o 0 12 0 162.92 142.31 29.05 o 2 12 0 21.09 11.60 17.08 o 4 12 0 545.27 556.27 36.37 o 6 12 0 126.47 176.73 60.76 o 8 12 0 50.32 33.04 29.65 o 1 13 0 13.14 31.12 20.89 o 3 13 0 31.26 24.72 28.17 o 5 13 0 8.41 12.23 20.90 o 7 13 0 143.09 141.50 39.75 o 0 14 0 116.86 150.41 34.92 o 2 14 0 38.22 33.89 30.66 o 4 14 0 110.63 127.79 27.23 o -17 1 1 28.80 55.25 33.08 o -15 1 1 1.11 21.42 68.61 o -13 1 1 83.12 59.97 18.51 o -11 1 1 3.18 22.99 14.23 o -9 1 1 977.03 1302.96 37.45 o -7 1 1 1769.76 1810.27 36.69 o -5 1 1 16610.93 18257.43 378.63 o -3 1 1 855.97 1053.26 19.33 o 1 1 1 26072.68 24900.24 613.89 o 3 1 1 8922.10 9572.45 147.96 o 5 1 1 160.44 146.04 14.37 o 7 1 1 286.88 347.41 15.93 o 9 1 1 818.37 669.21 27.97 o 11 1 1 0.04 65.95 23.45 o 13 1 1 156.09 196.19 23.65 o 15 1 1 3.56 -15.83 37.17 o -16 2 1 20.83 16.47 23.48 o -14 2 1 0.00 -6.12 17.92 o -12 2 1 9.68 64.31 16.68 o -10 2 1 2.99 32.05 17.51 o -8 2 1 1197.50 1103.43 29.20 o -6 2 1 4421.94 4390.51 77.71 o -4 2 1 1552.31 1330.98 18.27 o -2 2 1 9315.30 10174.15 100.58 o 0 2 1 10796.50 10286.87 126.03 o 2 2 1 6589.29 6215.68 111.07 o 4 2 1 6512.18 6381.78 101.79 o 6 2 1 1158.61 1290.88 28.97 o 8 2 1 156.22 177.21 14.85 o 10 2 1 6.65 32.62 14.90 o 12 2 1 108.85 213.00 22.50 o 14 2 1 0.01 66.95 21.00 o 16 2 1 1.17 -2.69 33.47 o -15 3 1 9.38 41.32 33.38 o -13 3 1 2.88 -5.65 16.73 o -11 3 1 163.78 231.36 50.15 o -9 3 1 37.66 90.86 12.02 o -7 3 1 1782.27 1869.90 38.89 o -5 3 1 452.06 392.84 10.18 o -3 3 1 37.86 32.54 4.78 o -1 3 1 759.76 682.60 9.85 o 1 3 1 7803.57 7429.33 54.22 o 3 3 1 7925.43 8298.92 120.99 o 5 3 1 1217.17 1401.89 50.26 o 7 3 1 431.45 409.37 40.50 o 9 3 1 0.75 23.03 12.68 o 11 3 1 27.26 12.90 15.08 o 13 3 1 0.00 15.60 16.96 o 15 3 1 7.51 54.78 85.99 o -16 4 1 0.05 -21.95 21.95 o -14 4 1 1.34 39.45 23.39 o -12 4 1 74.31 30.81 20.75 o -10 4 1 509.16 616.28 26.18 o -8 4 1 195.49 262.85 46.57 o -6 4 1 251.90 231.88 13.83 o -4 4 1 241.79 246.72 8.95 o -2 4 1 446.96 473.69 7.29 o 0 4 1 3442.00 3196.74 48.56 o 2 4 1 395.61 342.72 5.19 o 4 4 1 1665.96 1885.89 28.70 o 6 4 1 3715.08 3959.54 77.50 o 8 4 1 71.58 74.67 12.34 o 10 4 1 58.34 89.07 24.82 o 12 4 1 4.76 7.34 17.24 o 14 4 1 6.88 -19.61 19.61 o -15 5 1 7.51 76.24 23.75 o -13 5 1 10.72 -16.68 16.68 o -11 5 1 176.13 192.79 18.12 o -9 5 1 1.44 26.88 41.05 o -7 5 1 1557.88 1587.81 61.26 o -5 5 1 751.73 858.06 16.46 o -3 5 1 807.34 816.23 18.82 o -1 5 1 5101.40 4865.33 46.93 o 1 5 1 553.02 778.21 18.04 o 3 5 1 9496.92 9753.19 184.10 o 5 5 1 166.55 192.94 15.62 o 7 5 1 453.29 427.96 17.38 o 9 5 1 464.32 337.92 20.19 o 11 5 1 4.96 0.49 20.52 o 13 5 1 2.07 4.11 18.32 o 15 5 1 6.92 -28.96 32.64 o -14 6 1 7.09 -23.85 46.92 o -12 6 1 17.56 61.82 18.06 o -10 6 1 204.55 288.66 18.45 o -8 6 1 423.26 515.68 18.79 o -6 6 1 1446.99 1398.63 78.65 o -4 6 1 6.35 30.59 9.72 o -2 6 1 5296.72 5031.94 103.09 o 0 6 1 5.88 9.25 2.56 o 2 6 1 4576.98 4368.24 67.95 o 4 6 1 1383.55 1644.01 42.49 o 6 6 1 703.58 842.79 51.42 o 8 6 1 58.48 108.20 13.30 o 10 6 1 0.25 -12.20 12.20 o 12 6 1 29.30 79.39 25.44 o 14 6 1 9.68 16.81 18.36 o -15 7 1 0.26 -35.36 35.36 o -13 7 1 4.43 10.19 17.36 o -11 7 1 46.07 57.05 13.67 o -9 7 1 526.86 421.93 31.56 o -7 7 1 633.96 554.19 17.50 o -5 7 1 157.19 112.56 9.12 o -3 7 1 285.16 275.56 24.64 o -1 7 1 77.23 101.48 16.77 o 1 7 1 54.52 103.20 11.08 o 3 7 1 444.52 479.49 36.51 o 5 7 1 2055.56 1829.34 82.13 o 7 7 1 557.87 483.75 17.91 o 9 7 1 3.11 -8.55 11.41 o 11 7 1 0.32 -22.01 22.01 o 13 7 1 4.33 -12.08 18.11 o -14 8 1 0.45 3.95 24.14 o -12 8 1 0.18 25.81 19.16 o -10 8 1 55.47 92.53 16.21 o -8 8 1 174.62 164.38 40.94 o -6 8 1 1077.87 965.30 26.07 o -4 8 1 810.25 754.13 17.93 o -2 8 1 1160.16 1048.12 32.61 o 0 8 1 320.53 385.96 19.66 o 2 8 1 1701.17 1791.74 51.87 o 4 8 1 1263.86 1178.44 79.78 o 6 8 1 558.90 587.63 31.44 o 8 8 1 3.18 17.52 9.00 o 10 8 1 9.74 -2.67 28.42 o 12 8 1 6.37 5.80 22.48 o -13 9 1 0.56 18.37 23.07 o -11 9 1 37.19 -3.91 21.29 o -7 9 1 428.81 391.40 18.24 o -5 9 1 405.90 416.76 14.85 o -3 9 1 12670.61 12950.72 424.64 o -1 9 1 11678.63 11312.44 351.78 o 1 9 1 421.46 368.76 21.19 o 3 9 1 1370.19 1263.10 44.09 o 5 9 1 269.59 279.15 24.37 o 7 9 1 613.60 722.54 54.01 o 11 9 1 124.81 77.14 27.39 o -10 10 1 1.44 -5.98 16.73 o -8 10 1 55.05 88.14 30.15 o -6 10 1 60.97 77.70 17.92 o -4 10 1 47.07 39.27 30.90 o -2 10 1 1231.78 1168.11 74.10 o 0 10 1 94.82 38.78 27.03 o 2 10 1 0.19 5.25 14.95 o 4 10 1 205.80 177.16 19.97 o 6 10 1 0.12 15.43 21.69 o 8 10 1 42.70 46.57 28.89 o 10 10 1 86.61 54.26 21.69 o -11 11 1 76.47 66.35 39.30 o -9 11 1 51.65 24.17 28.05 o -7 11 1 0.64 -1.07 25.09 o -5 11 1 0.02 -18.68 22.06 o -3 11 1 83.42 99.98 18.32 o -1 11 1 65.94 31.03 16.91 o 1 11 1 2.45 28.01 15.23 o 3 11 1 2.76 16.23 15.64 o 5 11 1 41.02 62.40 18.55 o 7 11 1 86.95 76.84 30.78 o 9 11 1 17.46 34.61 32.41 o -8 12 1 74.45 39.49 32.97 o -6 12 1 13.10 -3.34 18.35 o -4 12 1 3.78 27.19 18.67 o -2 12 1 163.62 209.35 24.70 o 0 12 1 45.38 122.49 38.87 o 2 12 1 147.68 202.64 22.45 o 4 12 1 136.15 195.70 25.62 o 6 12 1 53.52 81.45 21.45 o 8 12 1 16.67 53.42 34.73 o -7 13 1 5.12 30.70 31.49 o -5 13 1 3.67 -19.08 20.21 o -3 13 1 349.79 390.90 82.22 o -1 13 1 488.75 586.64 45.22 o 1 13 1 0.36 0.56 18.49 o 3 13 1 131.48 189.03 42.05 o 5 13 1 2.11 9.47 28.47 o 7 13 1 74.69 86.43 39.02 o -4 14 1 1.67 -6.90 27.71 o -2 14 1 0.01 -21.38 21.38 o 0 14 1 4.45 -9.47 20.37 o 2 14 1 2.55 -9.98 20.50 o -16 0 2 52.56 31.48 32.34 o -14 0 2 2.17 -3.10 24.59 o -12 0 2 170.26 319.78 33.36 o -10 0 2 638.63 533.86 34.61 o -8 0 2 4413.52 4149.21 130.89 o -6 0 2 3004.53 3009.46 72.00 o -2 0 2 43.82 41.92 5.98 o 2 0 2 55447.81 56942.70 1789.41 o 4 0 2 17841.95 17756.40 523.86 o 6 0 2 109.58 85.14 14.64 o 8 0 2 637.67 687.29 36.40 o 10 0 2 399.51 517.21 39.41 o 12 0 2 365.09 222.57 34.54 o 14 0 2 11.14 62.64 29.93 o 16 0 2 24.74 -33.60 33.60 o -17 1 2 9.59 -10.32 31.29 o -15 1 2 9.43 32.94 20.63 o -13 1 2 57.83 77.70 18.80 o -11 1 2 7.40 7.26 13.27 o -9 1 2 521.41 605.82 21.86 o -7 1 2 1105.55 973.84 23.70 o -5 1 2 8446.74 8974.27 152.72 o -3 1 2 2098.66 2345.48 26.83 o -1 1 2 2483.61 2328.79 19.80 o 1 1 2 2615.68 2570.95 29.03 o 3 1 2 114.17 126.03 32.58 o 5 1 2 302.29 309.75 12.29 o 7 1 2 437.00 286.57 22.58 o 9 1 2 121.48 134.02 16.66 o 11 1 2 82.49 212.82 88.73 o 13 1 2 25.62 34.31 41.35 o 15 1 2 1.49 -12.48 40.50 o -16 2 2 0.43 -31.69 31.69 o -14 2 2 0.54 9.34 17.60 o -12 2 2 45.94 41.52 15.94 o -10 2 2 299.16 366.37 21.69 o -8 2 2 121.17 104.53 10.81 o -6 2 2 58.48 66.24 7.25 o -4 2 2 2484.84 2380.65 26.02 o -2 2 2 352.94 344.50 7.61 o 0 2 2 2722.02 2578.75 31.56 o 2 2 2 2418.41 2580.59 135.23 o 4 2 2 21.46 -2.69 9.56 o 6 2 2 613.31 596.80 64.62 o 8 2 2 325.73 365.35 21.49 o 10 2 2 32.31 4.58 15.17 o 12 2 2 6.62 49.16 19.10 o 14 2 2 0.06 29.06 20.29 o 16 2 2 6.82 7.82 28.89 o -17 3 2 2.64 14.85 31.82 o -15 3 2 5.36 -19.55 19.55 o -13 3 2 26.11 23.14 16.91 o -11 3 2 34.86 58.42 15.42 o -9 3 2 1256.41 1104.71 42.90 o -7 3 2 177.37 126.72 18.56 o -5 3 2 10.57 14.32 5.74 o -3 3 2 1895.63 1807.25 21.18 o -1 3 2 51.70 52.27 3.38 o 1 3 2 20907.03 20636.92 249.10 o 3 3 2 1366.73 1274.02 18.26 o 5 3 2 110.55 183.52 13.63 o 7 3 2 787.31 696.20 23.97 o 9 3 2 1086.53 1203.62 41.91 o 11 3 2 70.74 89.65 17.69 o 13 3 2 9.29 45.44 19.13 o 15 3 2 37.97 39.03 29.20 o -16 4 2 8.87 48.88 85.97 o -14 4 2 12.13 23.84 25.69 o -12 4 2 14.44 64.92 15.24 o -10 4 2 752.59 738.23 33.98 o -8 4 2 385.14 350.40 15.95 o -6 4 2 44.72 34.62 7.01 o -4 4 2 6912.39 6889.66 112.42 o -2 4 2 3767.83 3970.72 104.51 o 0 4 2 3254.43 3507.97 40.47 o 2 4 2 4071.67 4147.00 59.78 o 4 4 2 1003.20 866.02 17.46 o 6 4 2 83.27 112.18 10.43 o 8 4 2 1662.65 1500.87 43.44 o 10 4 2 246.79 264.11 21.56 o 12 4 2 27.16 -13.31 44.15 o 14 4 2 29.04 39.19 20.56 o -15 5 2 5.33 -18.14 54.12 o -13 5 2 159.63 172.06 30.18 o -11 5 2 220.32 221.22 37.67 o -9 5 2 559.87 551.57 53.74 o -7 5 2 895.23 810.36 20.19 o -5 5 2 675.78 659.22 32.59 o -3 5 2 250.78 206.35 14.25 o -1 5 2 1813.78 2143.10 59.99 o 1 5 2 918.84 1068.65 33.56 o 3 5 2 4941.75 5768.60 73.98 o 5 5 2 4111.21 4147.65 82.84 o 7 5 2 620.48 552.96 44.22 o 9 5 2 2.46 33.79 17.15 o 11 5 2 3.83 14.67 18.80 o 13 5 2 11.26 10.92 17.79 o 15 5 2 11.64 26.73 20.28 o -14 6 2 0.27 9.70 39.19 o -12 6 2 214.76 235.05 42.43 o -10 6 2 82.73 90.71 18.09 o -8 6 2 3.35 26.07 25.50 o -6 6 2 1322.78 1346.08 39.61 o -4 6 2 2630.21 2745.58 50.67 o -2 6 2 2242.08 2414.81 55.41 o 0 6 2 1569.27 1440.28 17.26 o 2 6 2 461.55 391.44 10.13 o 4 6 2 3154.19 3174.01 61.16 o 6 6 2 154.12 129.30 10.52 o 8 6 2 158.14 126.88 12.91 o 10 6 2 3.55 -0.21 12.21 o 12 6 2 0.35 5.82 16.13 o 14 6 2 4.16 -29.63 29.63 o -15 7 2 0.02 -33.03 33.03 o -13 7 2 3.85 -0.40 14.95 o -11 7 2 0.48 11.26 20.16 o -9 7 2 3.91 36.79 11.24 o -7 7 2 115.35 148.63 13.40 o -5 7 2 716.27 772.85 25.44 o -3 7 2 328.99 257.26 9.77 o -1 7 2 318.13 268.80 17.54 o 1 7 2 1484.17 1408.27 20.35 o 3 7 2 24.72 32.39 10.37 o 5 7 2 831.03 837.38 52.25 o 7 7 2 55.24 87.95 11.46 o 9 7 2 302.66 332.82 18.16 o 11 7 2 22.75 14.98 15.18 o 13 7 2 6.91 -3.77 20.29 o -14 8 2 2.26 92.10 28.53 o -12 8 2 5.22 -14.63 14.63 o -8 8 2 153.77 118.46 10.56 o -6 8 2 137.06 150.24 8.79 o -4 8 2 60.42 56.01 6.67 o -2 8 2 312.20 282.98 17.10 o 0 8 2 1053.73 1029.58 33.58 o 2 8 2 1215.20 1304.43 22.99 o 4 8 2 82.03 81.80 15.18 o 6 8 2 737.11 671.01 30.70 o 8 8 2 169.75 150.29 17.86 o 10 8 2 15.04 15.60 13.54 o 12 8 2 42.81 117.71 33.93 o -13 9 2 10.54 -23.55 23.55 o -11 9 2 12.32 -20.14 20.14 o -7 9 2 8.09 9.48 25.09 o -5 9 2 484.40 458.25 27.68 o -3 9 2 3.27 24.90 14.91 o -1 9 2 9.91 -3.48 12.90 o 1 9 2 584.71 607.57 26.72 o 3 9 2 59.95 79.27 11.06 o 5 9 2 15.93 24.00 9.87 o 7 9 2 388.80 297.01 37.94 o 9 9 2 141.24 157.52 23.13 o 11 9 2 27.98 3.11 25.14 o -10 10 2 15.11 28.47 22.49 o -8 10 2 26.70 27.08 24.46 o -6 10 2 564.46 611.90 33.00 o -4 10 2 24.06 53.73 45.80 o -2 10 2 2302.89 2317.08 72.61 o 0 10 2 407.09 305.89 41.26 o 2 10 2 183.00 209.14 20.08 o 4 10 2 656.66 682.37 55.41 o 6 10 2 74.41 196.49 31.77 o 8 10 2 127.29 137.64 42.27 o 10 10 2 26.43 47.54 21.93 o -9 11 2 7.29 47.84 27.89 o -7 11 2 1.05 -6.42 17.65 o -5 11 2 138.52 149.23 20.65 o -3 11 2 251.32 281.55 26.23 o -1 11 2 7.90 -5.50 14.66 o 1 11 2 284.98 306.60 33.31 o 3 11 2 105.57 112.22 18.89 o 5 11 2 175.21 144.15 65.45 o 7 11 2 8.40 8.70 26.98 o 9 11 2 22.82 51.20 34.94 o -10 12 2 24.65 25.61 32.14 o -8 12 2 136.94 133.60 35.99 o -6 12 2 0.36 -14.55 18.75 o -4 12 2 93.29 120.96 21.43 o -2 12 2 22.79 65.08 17.79 o 0 12 2 996.01 1138.68 50.63 o 2 12 2 159.50 187.45 23.48 o 4 12 2 75.65 124.24 21.99 o 6 12 2 70.07 71.61 31.20 o 8 12 2 3.56 -20.75 32.91 o -7 13 2 11.51 33.21 34.70 o -5 13 2 1.60 4.28 19.69 o -3 13 2 7.47 5.36 18.33 o -1 13 2 12.83 -13.73 18.51 o 1 13 2 30.01 24.87 53.43 o 3 13 2 199.23 240.12 28.57 o 5 13 2 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