data_2241055 _cell_angle_alpha 90.000 _cell_angle_beta 92.618 _cell_angle_gamma 90.000 _cell_length_a 16.5498 _cell_length_b 7.5069 _cell_length_c 11.1574 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7108 _cod_data_source_file su5193IVsup5.hkl _cod_data_source_block IV _shelx_title ' m1cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 259.19 _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 3 0 0 5110.11 5211.34 65.58 o 4 0 0 1193.65 1135.28 33.83 o 5 0 0 8504.02 8897.12 156.65 o 6 0 0 4201.71 4389.61 241.72 o 7 0 0 1940.99 1843.45 68.95 o 8 0 0 9710.67 10535.54 438.92 o 9 0 0 199.16 198.49 17.35 o 10 0 0 4432.37 4467.66 106.96 o 11 0 0 10531.06 10378.24 374.82 o 12 0 0 1020.08 1000.80 55.36 o 13 0 0 2017.49 1966.74 105.40 o 14 0 0 70.22 48.18 11.93 o 15 0 0 2163.18 1949.35 72.82 o 16 0 0 2465.12 2363.45 82.47 o 17 0 0 82.04 88.74 33.51 o 18 0 0 2938.72 2793.99 161.42 o 19 0 0 779.89 755.34 89.54 o 20 0 0 125.48 143.42 44.04 o 21 0 0 1508.62 1429.47 128.76 o 22 0 0 893.91 922.16 109.32 o 23 0 0 668.86 701.69 95.64 o 2 1 0 18.10 21.12 4.32 o 3 1 0 604.23 670.90 17.98 o 4 1 0 88.02 111.86 10.27 o 5 1 0 1785.88 1782.06 74.87 o 6 1 0 3054.39 3026.34 45.11 o 7 1 0 48.73 51.35 6.22 o 8 1 0 62.12 75.61 7.92 o 9 1 0 2175.91 2268.55 45.28 o 10 1 0 214.16 210.17 13.16 o 11 1 0 1.51 -5.30 7.51 o 12 1 0 385.69 369.23 24.76 o 13 1 0 63.47 44.59 9.52 o 14 1 0 529.77 535.28 35.84 o 15 1 0 793.38 801.00 51.98 o 16 1 0 15.96 1.33 12.27 o 17 1 0 856.51 873.98 46.47 o 18 1 0 1.03 0.80 20.31 o 19 1 0 29.06 33.27 17.01 o 20 1 0 59.68 59.74 22.08 o 21 1 0 3.31 18.71 23.12 o 22 1 0 1.80 -0.66 16.49 o 23 1 0 122.05 158.62 37.14 o 0 2 0 11485.21 11346.95 152.88 o 1 2 0 23249.57 24156.47 205.00 o 2 2 0 11833.99 11681.72 92.77 o 3 2 0 9996.95 10044.88 52.08 o 4 2 0 472.77 445.56 26.00 o 5 2 0 4264.88 4381.55 77.19 o 6 2 0 1572.32 1615.20 69.76 o 7 2 0 4924.76 4952.03 66.64 o 8 2 0 1433.82 1304.39 26.81 o 9 2 0 1420.64 1447.40 31.28 o 10 2 0 1902.00 1821.25 69.66 o 11 2 0 4113.40 4097.00 104.25 o 12 2 0 1230.14 1229.47 59.20 o 13 2 0 620.21 614.23 44.31 o 14 2 0 40.71 38.80 13.19 o 15 2 0 235.37 267.62 25.81 o 16 2 0 2680.75 2594.28 81.11 o 17 2 0 31.78 62.22 44.88 o 18 2 0 1278.56 1343.72 59.90 o 19 2 0 838.87 837.15 61.76 o 20 2 0 1.12 8.64 15.06 o 21 2 0 545.10 546.44 53.81 o 22 2 0 282.68 340.75 46.58 o 1 3 0 5962.09 5876.00 42.99 o 2 3 0 276.67 285.59 8.98 o 3 3 0 844.98 885.61 24.22 o 4 3 0 1061.11 1008.15 19.35 o 5 3 0 1939.68 1982.72 30.54 o 6 3 0 8675.36 8781.59 119.55 o 7 3 0 2171.32 2217.73 68.00 o 8 3 0 1219.99 1299.88 52.75 o 9 3 0 2087.38 2016.64 47.53 o 10 3 0 5264.56 4923.40 107.93 o 11 3 0 204.74 200.49 28.53 o 12 3 0 2479.17 2275.81 86.82 o 13 3 0 51.42 53.76 15.57 o 14 3 0 34.02 37.28 14.25 o 15 3 0 756.90 782.09 51.88 o 16 3 0 216.90 204.16 30.68 o 17 3 0 3269.95 3194.93 103.17 o 18 3 0 92.69 100.71 19.04 o 19 3 0 301.28 293.76 48.32 o 20 3 0 296.05 343.01 42.88 o 21 3 0 123.20 118.75 26.01 o 22 3 0 341.87 346.45 46.47 o 0 4 0 7.11 15.66 6.22 o 1 4 0 420.70 419.94 14.30 o 2 4 0 48.97 39.24 4.22 o 3 4 0 2863.84 2981.72 42.37 o 4 4 0 482.26 533.48 15.47 o 5 4 0 1027.16 1089.90 21.98 o 6 4 0 4.29 4.80 2.61 o 7 4 0 118.89 130.32 8.11 o 8 4 0 840.06 839.83 20.68 o 9 4 0 37.94 37.82 7.65 o 10 4 0 122.90 123.50 9.89 o 11 4 0 1451.85 1379.74 41.78 o 12 4 0 440.81 434.25 37.74 o 13 4 0 350.51 350.52 34.36 o 14 4 0 136.67 120.19 22.23 o 15 4 0 399.82 354.33 37.30 o 16 4 0 3.30 8.63 14.14 o 17 4 0 0.48 -18.20 19.07 o 18 4 0 140.63 111.69 20.27 o 19 4 0 122.56 100.46 18.12 o 20 4 0 14.41 -20.55 20.55 o 21 4 0 22.20 -11.54 19.99 o 1 5 0 4548.84 4477.33 64.57 o 2 5 0 1780.11 1763.30 32.54 o 3 5 0 165.42 182.04 13.68 o 4 5 0 3622.85 3546.04 77.33 o 5 5 0 66.57 73.73 13.66 o 6 5 0 3865.12 3737.35 64.10 o 7 5 0 2529.96 2410.24 54.86 o 8 5 0 264.94 258.81 11.70 o 9 5 0 2807.01 2838.22 40.47 o 10 5 0 5004.68 5030.61 85.80 o 11 5 0 626.83 656.92 48.35 o 12 5 0 2576.25 2682.94 134.21 o 13 5 0 254.68 299.05 37.27 o 14 5 0 889.51 929.08 61.94 o 15 5 0 1187.62 1089.68 68.63 o 16 5 0 178.94 174.14 27.27 o 17 5 0 1153.80 1146.12 72.92 o 18 5 0 258.41 260.44 36.04 o 19 5 0 295.04 268.69 37.33 o 20 5 0 288.95 282.43 33.10 o 0 6 0 1226.62 1243.41 50.35 o 1 6 0 8.12 -0.28 6.14 o 2 6 0 242.81 224.91 17.52 o 3 6 0 199.84 202.31 17.92 o 4 6 0 709.10 679.22 26.38 o 5 6 0 613.43 596.08 22.40 o 6 6 0 2.29 -11.69 11.69 o 7 6 0 390.45 391.77 32.08 o 8 6 0 4.89 -9.68 9.68 o 9 6 0 717.13 680.76 40.44 o 10 6 0 453.43 430.78 64.85 o 11 6 0 818.87 854.63 57.92 o 12 6 0 19.35 40.18 18.07 o 13 6 0 113.68 146.79 29.58 o 14 6 0 20.18 33.42 15.74 o 15 6 0 100.28 113.30 26.86 o 16 6 0 211.23 199.46 32.87 o 17 6 0 128.83 81.09 21.95 o 18 6 0 250.23 242.80 57.20 o 19 6 0 14.76 52.87 28.55 o 1 7 0 787.07 732.42 50.98 o 2 7 0 1017.27 1012.55 58.98 o 3 7 0 473.21 457.82 40.23 o 4 7 0 1317.11 1352.67 66.94 o 5 7 0 24.63 21.87 13.57 o 6 7 0 454.06 445.57 39.05 o 7 7 0 1397.49 1344.86 65.48 o 8 7 0 7.77 5.89 25.56 o 9 7 0 2638.17 2540.87 157.87 o 10 7 0 150.69 201.99 48.28 o 11 7 0 13.76 41.43 34.15 o 12 7 0 1244.89 1280.53 120.44 o 13 7 0 149.40 141.59 47.64 o 14 7 0 709.84 788.56 97.03 o 15 7 0 591.30 530.38 82.38 o 16 7 0 246.16 204.48 52.32 o 17 7 0 256.35 250.08 59.56 o 0 8 0 1146.35 1161.68 96.00 o 1 8 0 13.60 21.42 13.46 o 2 8 0 88.34 74.04 19.53 o 3 8 0 542.94 526.40 46.30 o 4 8 0 107.58 96.29 25.10 o 5 8 0 260.44 284.75 33.46 o 6 8 0 378.81 372.78 38.19 o 7 8 0 609.43 507.58 72.19 o 8 8 0 669.19 641.80 85.52 o 9 8 0 1.77 35.89 34.46 o 10 8 0 52.76 88.38 40.67 o 11 8 0 384.54 473.42 76.19 o 12 8 0 5.23 -4.17 29.50 o 13 8 0 200.08 191.66 52.02 o 14 8 0 253.88 249.61 63.89 o 15 8 0 36.79 53.96 40.25 o 1 9 0 24.72 30.62 15.11 o 2 9 0 120.63 131.62 25.93 o 3 9 0 111.31 112.87 23.65 o 4 9 0 32.66 34.72 15.31 o 5 9 0 8.98 -15.91 17.47 o 6 9 0 1.42 14.43 26.21 o 7 9 0 204.69 221.58 51.25 o 8 9 0 0.46 22.98 33.56 o 9 9 0 149.57 131.93 46.40 o 10 9 0 5.52 37.96 36.38 o 11 9 0 46.62 59.48 35.17 o 12 9 0 8.59 42.26 42.01 o 0 10 0 65.97 137.48 44.78 o 1 10 0 271.39 267.26 39.70 o 2 10 0 134.48 151.74 30.46 o 3 10 0 689.96 651.76 58.24 o 4 10 0 27.28 64.27 36.70 o 5 10 0 384.68 402.99 72.87 o 6 10 0 8.62 28.78 26.02 o 7 10 0 18.59 47.22 32.81 o -23 1 1 6.38 49.90 45.72 o -22 1 1 801.78 964.64 86.70 o -21 1 1 514.61 598.47 47.83 o -20 1 1 2.32 18.26 16.96 o -19 1 1 644.30 651.08 57.03 o -18 1 1 1064.67 1056.45 69.86 o -17 1 1 2566.33 2379.51 99.75 o -16 1 1 1465.97 1483.60 56.06 o -15 1 1 1813.66 1807.31 75.72 o -14 1 1 3467.78 3487.13 120.69 o -13 1 1 2260.89 2150.32 92.37 o -12 1 1 2459.54 2436.11 62.73 o -11 1 1 9829.45 9451.95 120.41 o -10 1 1 866.35 930.56 35.02 o -9 1 1 780.84 696.65 57.96 o -8 1 1 2705.17 2787.41 91.04 o -7 1 1 242.66 281.47 26.79 o -6 1 1 23567.80 24411.14 257.54 o -5 1 1 863.92 933.48 33.91 o -4 1 1 3135.41 3338.65 56.87 o -3 1 1 4623.48 4522.98 90.72 o -2 1 1 4564.68 4685.08 49.24 o -1 1 1 378.18 352.63 17.81 o 0 1 1 4693.30 4931.90 70.79 o 1 1 1 3506.20 3765.67 66.94 o 2 1 1 197.97 219.72 8.85 o 3 1 1 29.34 37.52 3.59 o 4 1 1 4515.45 4781.78 53.37 o 5 1 1 32324.49 31890.13 202.88 o 6 1 1 27.24 31.38 6.27 o 7 1 1 6278.13 6509.04 85.68 o 8 1 1 7369.54 7774.44 128.26 o 9 1 1 5.32 27.10 21.22 o 10 1 1 6683.66 6800.49 154.46 o 11 1 1 1495.98 1436.77 77.64 o 12 1 1 4496.75 4532.85 90.52 o 13 1 1 1145.25 1169.10 54.46 o 14 1 1 664.34 681.75 38.99 o 15 1 1 1336.44 1340.57 56.40 o 16 1 1 4373.12 4098.98 101.74 o 17 1 1 430.66 437.94 34.09 o 18 1 1 805.98 765.17 73.87 o 19 1 1 8.51 9.32 17.60 o 20 1 1 388.85 367.79 47.87 o 21 1 1 605.06 497.93 55.47 o 22 1 1 78.48 90.01 25.71 o 23 1 1 718.72 793.21 74.38 o -22 2 1 81.13 145.59 33.08 o -21 2 1 302.43 310.84 46.50 o -20 2 1 265.44 243.31 36.52 o -19 2 1 128.83 105.19 24.86 o -18 2 1 559.28 575.54 50.48 o -17 2 1 292.20 342.86 29.84 o -16 2 1 112.18 125.87 18.76 o -15 2 1 35.86 41.98 12.50 o -14 2 1 201.44 198.51 20.48 o -13 2 1 45.72 41.76 11.59 o -12 2 1 10267.34 9483.56 519.40 o -11 2 1 64.03 90.00 17.20 o -10 2 1 276.81 262.09 24.81 o -9 2 1 751.10 796.76 39.92 o -8 2 1 273.35 290.26 23.66 o -7 2 1 3393.57 3367.22 125.78 o -6 2 1 16.42 38.05 10.49 o -5 2 1 3918.46 3758.88 68.98 o -4 2 1 935.99 990.60 25.71 o -3 2 1 1.82 4.25 2.40 o -2 2 1 397.28 370.08 17.08 o -1 2 1 67177.84 68529.70 483.60 o 0 2 1 3563.71 3689.44 45.84 o 1 2 1 5959.57 6355.25 58.34 o 2 2 1 1493.81 1523.21 20.23 o 3 2 1 4969.64 5067.32 86.84 o 4 2 1 2173.73 2206.05 44.02 o 5 2 1 42.00 48.50 3.77 o 6 2 1 2693.50 2665.30 47.09 o 7 2 1 544.34 628.51 24.64 o 8 2 1 167.28 220.32 17.95 o 9 2 1 3717.34 3836.51 71.05 o 10 2 1 1376.69 1396.00 42.36 o 11 2 1 3651.12 3674.86 63.18 o 12 2 1 40.08 40.86 12.92 o 13 2 1 683.02 684.46 47.36 o 14 2 1 1167.42 1070.37 60.58 o 15 2 1 1112.73 1157.20 54.37 o 16 2 1 364.67 373.05 49.19 o 17 2 1 1045.46 1120.24 57.21 o 18 2 1 23.55 30.62 16.04 o 19 2 1 17.87 15.20 14.98 o 20 2 1 640.77 678.98 63.91 o 21 2 1 3.50 47.89 22.48 o 22 2 1 681.97 680.50 63.34 o -22 3 1 265.97 291.87 41.39 o -21 3 1 122.57 127.74 25.93 o -20 3 1 0.87 7.50 29.12 o -19 3 1 462.38 456.46 47.93 o -18 3 1 25.77 14.68 10.69 o -17 3 1 163.67 175.77 23.75 o -16 3 1 284.59 270.39 27.05 o -15 3 1 22.41 18.58 11.37 o -14 3 1 1456.10 1293.66 65.03 o -13 3 1 1059.35 1099.76 57.78 o -12 3 1 159.82 153.84 21.35 o -11 3 1 4548.59 4602.78 111.96 o -10 3 1 99.47 109.32 18.03 o -9 3 1 724.82 656.59 40.31 o -8 3 1 2046.71 2055.47 68.85 o -7 3 1 26.77 29.05 4.81 o -6 3 1 259.39 235.95 13.84 o -5 3 1 3778.26 3876.33 51.20 o -4 3 1 595.02 562.87 18.00 o -3 3 1 1422.70 1325.20 28.58 o -2 3 1 3576.40 3761.92 42.53 o -1 3 1 276.82 265.43 10.34 o 0 3 1 51.97 39.40 4.28 o 1 3 1 374.97 429.66 12.46 o 2 3 1 3360.25 3399.02 43.84 o 3 3 1 840.87 783.94 20.99 o 4 3 1 2227.74 2302.11 48.06 o 5 3 1 2811.35 2799.59 82.93 o 6 3 1 718.04 731.12 16.20 o 7 3 1 4382.67 4465.88 42.80 o 8 3 1 938.24 940.14 21.34 o 9 3 1 267.00 265.67 13.37 o 10 3 1 2838.91 2853.19 101.00 o 11 3 1 364.14 346.32 31.22 o 12 3 1 210.10 239.15 27.53 o 13 3 1 4655.05 4361.68 152.14 o 14 3 1 20.24 16.42 20.87 o 15 3 1 1253.04 1200.41 64.49 o 16 3 1 221.73 231.62 30.80 o 17 3 1 12.29 29.00 15.39 o 18 3 1 360.25 403.46 42.36 o 19 3 1 8.84 8.00 14.95 o 20 3 1 97.61 119.62 43.45 o 21 3 1 325.84 362.51 45.93 o 22 3 1 46.57 71.22 26.17 o -21 4 1 553.84 511.87 53.33 o -20 4 1 575.30 549.02 53.79 o -19 4 1 239.83 251.40 29.86 o -18 4 1 516.98 562.42 42.73 o -17 4 1 1268.60 1240.35 73.85 o -16 4 1 630.27 587.17 49.90 o -15 4 1 571.63 581.64 48.28 o -14 4 1 378.66 365.33 36.91 o -13 4 1 620.05 618.84 57.33 o -12 4 1 3614.68 3560.36 108.63 o -11 4 1 815.74 788.62 50.76 o -10 4 1 5129.15 4984.83 123.49 o -9 4 1 104.57 105.57 9.76 o -8 4 1 9.42 17.46 5.04 o -7 4 1 3539.51 3567.58 45.69 o -6 4 1 37.47 40.06 5.73 o -5 4 1 8842.49 8854.80 77.96 o -4 4 1 2453.68 2415.90 40.00 o -3 4 1 1690.38 1780.38 35.32 o -2 4 1 18720.24 18849.55 181.21 o -1 4 1 5023.25 5069.54 70.00 o 0 4 1 2031.58 1944.49 40.60 o 1 4 1 3923.41 3943.47 56.45 o 2 4 1 10.87 9.15 4.50 o 3 4 1 1321.75 1430.88 54.02 o 4 4 1 8819.40 8665.86 140.61 o 5 4 1 582.93 572.59 27.34 o 6 4 1 7529.43 7644.03 124.41 o 7 4 1 528.36 515.50 28.66 o 8 4 1 81.70 84.38 5.95 o 9 4 1 1306.91 1245.59 33.97 o 10 4 1 996.97 975.33 52.44 o 11 4 1 4770.20 4591.89 117.85 o 12 4 1 464.26 453.82 38.60 o 13 4 1 1640.23 1621.75 74.31 o 14 4 1 993.30 986.04 58.72 o 15 4 1 1031.10 1020.36 62.45 o 16 4 1 345.76 389.15 39.99 o 17 4 1 1685.97 1614.49 82.92 o 18 4 1 31.71 51.03 19.73 o 19 4 1 338.21 384.81 56.55 o 20 4 1 521.00 551.22 51.87 o 21 4 1 14.18 26.01 27.03 o -20 5 1 129.28 98.79 28.78 o -19 5 1 0.09 -16.20 16.20 o -18 5 1 185.16 157.81 28.97 o -17 5 1 426.17 408.21 60.99 o -16 5 1 53.33 45.12 16.08 o -15 5 1 255.08 228.10 33.46 o -14 5 1 363.34 338.66 37.89 o -13 5 1 1.92 15.01 12.12 o -12 5 1 44.48 38.51 14.33 o -11 5 1 274.52 277.19 17.71 o -10 5 1 573.05 581.63 25.02 o -9 5 1 516.53 523.59 18.78 o -8 5 1 124.53 126.13 9.39 o -7 5 1 110.38 104.46 8.83 o -6 5 1 559.72 580.02 21.48 o -5 5 1 140.57 132.89 10.50 o -4 5 1 1087.29 1123.91 30.39 o -3 5 1 431.68 449.61 19.85 o -2 5 1 135.71 136.79 13.07 o -1 5 1 604.95 673.32 29.24 o 0 5 1 2.81 1.27 7.78 o 1 5 1 205.52 186.86 13.56 o 2 5 1 231.70 218.09 16.96 o 3 5 1 106.05 123.34 17.69 o 4 5 1 195.57 180.26 20.72 o 5 5 1 646.80 671.95 41.92 o 6 5 1 77.56 58.58 13.18 o 7 5 1 12.34 30.58 24.86 o 8 5 1 508.75 532.46 38.45 o 9 5 1 577.91 563.12 44.49 o 10 5 1 0.98 10.45 15.36 o 11 5 1 177.23 161.27 29.62 o 12 5 1 31.35 22.85 17.98 o 13 5 1 520.61 525.99 45.76 o 14 5 1 18.56 -3.43 16.43 o 15 5 1 158.01 103.33 21.03 o 16 5 1 115.65 116.89 41.34 o 17 5 1 28.70 31.31 13.95 o 18 5 1 8.67 -3.99 14.74 o 19 5 1 3.13 -20.58 20.58 o 20 5 1 65.17 164.76 117.07 o -19 6 1 79.18 55.85 20.47 o -18 6 1 337.58 367.30 46.61 o -17 6 1 400.29 362.66 43.37 o -16 6 1 27.13 58.82 22.51 o -15 6 1 1152.15 1194.01 76.42 o -14 6 1 345.40 352.38 42.47 o -13 6 1 881.55 862.98 61.84 o -12 6 1 964.38 928.03 61.90 o -11 6 1 96.65 88.37 29.47 o -10 6 1 306.82 321.50 30.23 o -9 6 1 1143.38 1159.53 84.78 o -8 6 1 103.12 105.85 13.96 o -7 6 1 1640.21 1624.66 50.79 o -6 6 1 166.05 164.41 12.75 o -5 6 1 4181.23 4101.02 70.56 o -4 6 1 5332.43 5307.98 83.75 o -3 6 1 1299.24 1327.35 42.51 o -2 6 1 2077.96 2080.95 55.04 o -1 6 1 986.29 968.17 38.91 o 0 6 1 464.99 486.70 28.38 o 1 6 1 3631.95 3674.45 79.51 o 2 6 1 24.81 22.72 16.52 o 3 6 1 1629.28 1580.25 54.12 o 4 6 1 1578.50 1569.64 61.56 o 5 6 1 63.11 35.18 11.30 o 6 6 1 3039.40 3165.49 192.94 o 7 6 1 725.54 760.17 47.51 o 8 6 1 395.77 427.38 35.53 o 9 6 1 1241.59 1321.50 66.21 o 10 6 1 899.93 844.40 90.85 o 11 6 1 360.81 376.56 38.38 o 12 6 1 314.63 362.81 39.31 o 13 6 1 19.70 32.05 13.32 o 14 6 1 1341.29 1369.89 77.56 o 15 6 1 213.66 194.39 51.87 o 16 6 1 509.64 595.07 87.66 o 17 6 1 333.22 363.71 67.86 o 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