data_2239546 _cell_angle_alpha 105.595 _cell_angle_beta 90.858 _cell_angle_gamma 111.932 _cell_length_a 12.7912 _cell_length_b 13.7023 _cell_length_c 14.3811 _exptl_crystal_F_000 958.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file is5355Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (input_title)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 2356.12 2317.40 17.38 o 3 0 0 4122.95 4633.87 30.90 o 4 0 0 15484.37 16418.92 85.41 o 5 0 0 1598.83 1551.19 14.96 o 6 0 0 52.13 79.45 8.07 o 7 0 0 4758.57 4419.49 42.74 o 8 0 0 493.84 467.84 10.46 o 9 0 0 532.36 507.37 13.19 o 10 0 0 2208.64 2245.61 43.71 o 11 0 0 318.39 317.12 19.98 o 12 0 0 13.01 17.71 9.61 o 13 0 0 2.80 7.11 6.09 o 14 0 0 83.25 73.36 13.03 o 15 0 0 155.76 175.76 32.31 o -14 1 0 93.28 118.93 27.49 o -13 1 0 76.52 63.52 11.42 o -12 1 0 74.77 106.41 26.37 o -11 1 0 1039.58 1101.38 34.01 o -10 1 0 1389.84 1396.09 27.55 o -9 1 0 2298.88 2274.01 27.10 o -8 1 0 307.38 270.63 9.39 o -7 1 0 1159.14 1097.49 24.70 o -6 1 0 698.19 648.80 14.35 o -5 1 0 353.56 464.08 10.01 o -4 1 0 10600.48 11172.04 101.27 o -3 1 0 4078.03 3881.03 36.76 o -2 1 0 5514.07 6313.43 35.36 o 3 1 0 8945.30 10155.75 55.37 o 4 1 0 515.56 443.91 5.15 o 5 1 0 136.64 245.68 8.81 o 6 1 0 8.74 7.30 2.18 o 7 1 0 90.73 67.53 5.24 o 8 1 0 1270.17 1329.32 19.41 o 9 1 0 431.65 426.05 24.44 o 10 1 0 2598.45 2540.58 83.76 o 11 1 0 85.93 56.87 16.36 o 12 1 0 610.22 620.26 24.13 o 13 1 0 3.70 13.60 11.69 o -15 2 0 3.20 23.01 11.21 o -14 2 0 42.09 37.58 14.85 o -13 2 0 41.90 41.33 13.94 o -12 2 0 585.21 629.68 24.20 o -11 2 0 1761.98 1848.94 32.53 o -10 2 0 304.95 325.67 12.70 o -9 2 0 11.19 14.50 5.21 o -8 2 0 2310.65 2172.45 22.58 o -7 2 0 652.19 749.05 16.68 o -6 2 0 349.16 402.34 15.94 o -5 2 0 1651.83 1504.15 21.78 o -4 2 0 5547.48 5699.45 34.15 o -2 2 0 705.69 816.99 7.72 o -1 2 0 1852.36 1834.24 13.05 o 0 2 0 1251.27 1194.61 12.91 o 1 2 0 5469.77 6341.32 68.69 o 2 2 0 15676.89 16228.46 104.11 o 3 2 0 12986.42 13179.70 133.77 o 4 2 0 3.69 4.62 1.73 o 5 2 0 445.96 601.06 27.88 o 6 2 0 56.23 27.35 7.78 o 7 2 0 510.63 562.88 9.74 o 8 2 0 99.09 117.40 11.60 o 9 2 0 13.02 8.80 18.10 o 10 2 0 1502.72 1377.15 58.03 o 11 2 0 376.88 399.77 20.50 o 12 2 0 508.31 498.65 25.45 o 13 2 0 6.17 5.33 11.67 o 14 2 0 598.48 608.98 44.03 o -16 3 0 522.13 459.76 50.85 o -15 3 0 10.25 7.07 10.02 o -14 3 0 342.39 311.54 36.65 o -13 3 0 139.61 137.62 13.93 o -12 3 0 610.77 573.15 20.27 o -11 3 0 14.93 17.07 5.66 o -10 3 0 4.62 11.37 4.72 o -9 3 0 2107.64 2167.00 27.67 o -8 3 0 4.06 12.51 4.82 o -7 3 0 1949.18 1878.57 36.68 o -6 3 0 1046.16 1025.20 18.08 o -5 3 0 128.57 122.61 6.93 o -4 3 0 20873.69 22585.05 63.14 o -3 3 0 9743.90 10117.49 60.51 o -2 3 0 15756.99 15825.60 125.97 o -1 3 0 11491.52 11736.88 75.49 o 0 3 0 864.97 777.57 13.37 o 1 3 0 3321.08 2907.86 33.78 o 2 3 0 41.13 42.07 2.52 o 3 3 0 3846.36 4046.43 37.16 o 4 3 0 474.56 403.00 20.88 o 5 3 0 650.43 556.87 18.75 o 6 3 0 766.50 865.40 19.27 o 7 3 0 21.08 23.84 7.87 o 8 3 0 631.42 634.96 29.59 o 9 3 0 3.07 11.92 6.69 o 10 3 0 2685.84 2937.72 51.14 o 11 3 0 3.88 14.05 12.14 o 12 3 0 384.24 379.33 29.66 o -16 4 0 386.64 334.25 22.17 o -15 4 0 896.22 920.13 46.23 o -14 4 0 89.10 110.04 13.58 o -13 4 0 978.39 1014.66 39.66 o -12 4 0 4.94 12.17 5.64 o -11 4 0 40.61 64.21 12.08 o -10 4 0 239.21 212.43 10.73 o -9 4 0 126.10 137.85 8.63 o -8 4 0 2658.79 2653.09 42.25 o -7 4 0 817.75 757.71 27.61 o -6 4 0 14523.55 14442.90 84.72 o -5 4 0 1050.24 1070.63 16.55 o -4 4 0 19673.49 20209.66 105.73 o -3 4 0 6201.99 6370.42 38.01 o -2 4 0 163.60 147.46 5.59 o -1 4 0 16802.04 17298.66 149.69 o 0 4 0 55.71 73.02 4.94 o 1 4 0 428.96 232.59 6.71 o 2 4 0 938.68 907.50 13.73 o 3 4 0 5567.90 5226.78 53.44 o 4 4 0 899.73 810.83 23.26 o 5 4 0 2125.40 1974.87 28.58 o 6 4 0 841.32 872.90 24.15 o 7 4 0 443.96 415.71 18.06 o 8 4 0 13.23 34.23 11.01 o 9 4 0 1066.87 1154.66 33.37 o 10 4 0 110.70 124.59 19.81 o 11 4 0 784.01 816.71 29.93 o 13 4 0 731.23 775.32 77.90 o -16 5 0 10.34 17.87 11.06 o -15 5 0 758.39 714.41 38.52 o -14 5 0 133.25 126.73 23.18 o -13 5 0 665.22 693.45 18.83 o -12 5 0 413.07 434.34 15.32 o -11 5 0 103.33 113.45 15.98 o -10 5 0 287.26 295.84 28.67 o -9 5 0 280.71 304.53 15.12 o -8 5 0 6620.16 6631.90 52.27 o -7 5 0 11259.60 12054.12 76.20 o -6 5 0 4843.85 4810.45 46.58 o -5 5 0 1608.62 1481.78 18.15 o -4 5 0 201.85 206.72 10.13 o -3 5 0 157.98 110.48 6.65 o -2 5 0 762.83 706.80 11.92 o -1 5 0 1160.95 1208.91 17.07 o 0 5 0 799.43 842.62 15.33 o 1 5 0 3000.79 2936.63 30.23 o 2 5 0 1315.47 1225.00 34.96 o 3 5 0 610.86 516.88 12.58 o 4 5 0 1653.32 1594.93 13.12 o 5 5 0 14.67 17.76 10.42 o 6 5 0 757.09 765.42 26.22 o 7 5 0 69.26 67.87 10.77 o 8 5 0 2596.16 2735.42 65.98 o 9 5 0 848.88 936.01 27.15 o 10 5 0 648.18 615.44 26.63 o 11 5 0 40.83 30.85 23.08 o -16 6 0 317.25 304.83 31.32 o -15 6 0 8.05 5.76 6.19 o -14 6 0 234.12 261.12 13.34 o -13 6 0 759.84 718.82 18.92 o -12 6 0 234.50 223.31 14.63 o -11 6 0 115.18 118.15 10.29 o -10 6 0 238.75 254.19 12.58 o -9 6 0 1403.84 1399.76 33.66 o -8 6 0 386.16 410.69 11.44 o -7 6 0 1794.09 1735.48 20.08 o -6 6 0 14.99 25.19 6.87 o -5 6 0 1196.33 1286.96 32.54 o -4 6 0 2277.89 2281.88 46.37 o -3 6 0 5751.99 5587.72 39.06 o -2 6 0 2634.01 2590.52 27.87 o -1 6 0 2161.39 2108.22 26.68 o 0 6 0 2876.22 2846.39 30.25 o 1 6 0 732.29 601.16 21.97 o 2 6 0 447.62 388.89 11.98 o 3 6 0 221.32 182.07 10.78 o 4 6 0 2362.52 2462.64 27.95 o 5 6 0 552.61 508.68 22.98 o 6 6 0 3591.59 3820.92 50.96 o 7 6 0 244.22 240.78 19.52 o 8 6 0 3829.12 4084.01 87.23 o 9 6 0 159.25 180.52 18.45 o 10 6 0 5.82 9.13 9.42 o 11 6 0 711.89 624.92 52.08 o 12 6 0 25.60 28.70 30.84 o -16 7 0 180.18 152.74 31.07 o -15 7 0 113.18 75.33 16.64 o -14 7 0 225.38 195.73 14.82 o -13 7 0 1050.42 1002.67 42.00 o -12 7 0 398.15 403.37 14.84 o -11 7 0 46.16 44.34 7.17 o -10 7 0 1427.07 1360.00 34.56 o -9 7 0 31.58 33.33 7.95 o -8 7 0 641.86 603.07 13.40 o -7 7 0 78.37 95.30 7.10 o -6 7 0 581.43 586.27 12.78 o -5 7 0 3040.56 2727.76 28.52 o -4 7 0 1938.44 1845.24 26.89 o -3 7 0 5069.22 4665.23 34.69 o -2 7 0 764.68 661.22 16.51 o -1 7 0 1825.47 1933.94 25.22 o 0 7 0 3462.46 3062.01 47.90 o 1 7 0 889.17 770.78 23.83 o 2 7 0 479.42 395.05 9.40 o 3 7 0 601.48 585.00 17.67 o 4 7 0 2788.94 2793.79 53.35 o 5 7 0 68.60 86.14 13.86 o 6 7 0 371.87 345.45 18.32 o 7 7 0 3124.41 3410.76 55.30 o 8 7 0 48.84 50.74 20.33 o 9 7 0 258.38 282.69 23.38 o 11 7 0 0.97 16.92 22.77 o -16 8 0 2.55 8.99 7.26 o -15 8 0 3.76 17.39 11.96 o -14 8 0 1023.26 1072.80 31.26 o -13 8 0 29.79 19.99 7.72 o -12 8 0 651.74 616.96 18.63 o -11 8 0 951.63 953.01 26.55 o -10 8 0 1307.93 1351.10 31.01 o -9 8 0 1433.70 1460.61 24.19 o -8 8 0 3.62 9.15 3.75 o -7 8 0 423.18 427.89 12.59 o -6 8 0 43.03 53.75 7.23 o -5 8 0 1559.58 1555.14 19.29 o -4 8 0 4734.08 4867.46 44.84 o -3 8 0 332.15 342.55 10.91 o -2 8 0 676.15 582.37 12.30 o -1 8 0 4.11 13.42 4.38 o 0 8 0 799.61 795.49 20.04 o 1 8 0 479.30 439.55 14.48 o 2 8 0 757.79 689.27 24.27 o 3 8 0 143.97 147.83 8.42 o 4 8 0 1015.14 924.24 28.94 o 5 8 0 43.72 53.31 16.38 o 6 8 0 1245.32 1258.23 31.14 o 7 8 0 846.38 967.06 39.22 o 8 8 0 29.77 33.58 9.89 o 10 8 0 197.28 207.87 29.94 o -16 9 0 56.34 64.32 15.65 o -15 9 0 56.07 56.41 23.95 o -14 9 0 475.69 510.65 23.36 o -13 9 0 448.46 422.54 38.17 o -12 9 0 195.32 202.84 12.25 o -11 9 0 1007.17 1062.37 25.67 o -10 9 0 98.78 113.05 11.80 o -9 9 0 147.35 143.68 10.92 o -8 9 0 1070.04 1039.72 21.77 o -7 9 0 199.48 182.87 10.76 o -6 9 0 293.69 246.77 11.26 o -5 9 0 1647.18 1697.71 33.18 o -4 9 0 3950.48 3909.38 58.82 o -3 9 0 1115.34 1191.64 17.56 o -2 9 0 1045.32 1015.78 15.79 o -1 9 0 2019.50 2077.07 43.70 o 0 9 0 127.56 121.29 11.38 o 1 9 0 0.79 9.26 5.14 o 2 9 0 443.08 422.09 12.45 o 3 9 0 195.93 206.13 16.02 o 4 9 0 851.30 843.42 31.72 o 5 9 0 1.08 25.64 12.27 o 6 9 0 1550.27 1555.29 41.08 o 7 9 0 113.40 120.85 15.65 o 9 9 0 7.46 22.72 7.34 o -16 10 0 130.21 120.52 20.41 o -15 10 0 331.49 323.86 33.25 o -14 10 0 511.88 471.08 27.76 o -13 10 0 89.32 84.46 15.54 o -12 10 0 6.08 9.99 5.72 o -11 10 0 599.27 638.57 17.37 o -10 10 0 81.04 101.47 15.75 o -9 10 0 789.25 737.73 19.64 o -8 10 0 0.42 14.31 6.51 o -7 10 0 716.00 704.71 20.44 o -6 10 0 818.74 769.92 19.27 o -5 10 0 1536.82 1495.92 33.14 o -4 10 0 445.82 488.62 14.87 o -3 10 0 495.82 515.48 15.07 o -2 10 0 8.36 21.75 6.64 o -1 10 0 166.12 149.65 12.14 o 0 10 0 1647.52 1571.01 32.43 o 1 10 0 1.19 4.93 5.99 o 2 10 0 1683.98 1692.76 33.80 o 3 10 0 233.52 206.01 18.45 o 4 10 0 110.84 93.64 12.65 o 5 10 0 657.95 692.11 27.79 o 6 10 0 177.17 138.31 16.18 o 8 10 0 3.47 24.94 8.78 o -15 11 0 46.49 27.78 12.80 o -14 11 0 17.86 36.12 17.88 o -13 11 0 58.07 39.73 14.57 o -12 11 0 288.19 271.02 23.98 o -11 11 0 1824.44 1879.51 38.51 o -10 11 0 33.17 32.45 8.75 o -9 11 0 2836.68 2990.25 35.45 o -8 11 0 614.13 594.58 19.32 o -7 11 0 345.90 347.82 14.77 o -6 11 0 227.48 278.19 15.51 o -5 11 0 3064.47 3134.50 46.90 o -4 11 0 1261.90 1229.19 27.62 o -3 11 0 56.52 57.65 7.31 o -2 11 0 539.60 523.32 15.39 o -1 11 0 4190.95 4324.36 52.01 o 0 11 0 2118.08 2156.44 27.81 o 1 11 0 1928.93 1957.34 41.47 o 2 11 0 13.69 13.06 9.26 o 3 11 0 380.11 395.47 22.40 o 4 11 0 427.86 424.10 21.18 o 5 11 0 365.00 341.73 26.00 o 7 11 0 196.09 206.70 23.63 o -15 12 0 0.35 13.75 7.35 o -14 12 0 38.05 20.48 12.89 o -13 12 0 60.51 31.86 9.35 o -12 12 0 499.95 487.27 29.71 o -11 12 0 543.58 545.52 24.45 o -10 12 0 642.33 588.61 25.87 o -9 12 0 2.32 13.79 6.35 o -8 12 0 1524.48 1553.18 28.67 o -7 12 0 155.88 150.54 11.84 o -6 12 0 2284.13 2199.60 68.76 o -5 12 0 167.53 146.63 11.49 o -4 12 0 204.28 213.77 11.90 o -3 12 0 43.44 51.22 8.38 o -2 12 0 393.00 382.99 18.17 o -1 12 0 475.34 462.96 22.89 o 0 12 0 3.86 11.76 8.14 o 1 12 0 689.46 723.58 27.43 o 2 12 0 931.11 938.04 27.72 o 3 12 0 2.18 0.26 11.37 o 4 12 0 46.37 47.03 18.47 o 6 12 0 655.28 642.82 46.73 o -14 13 0 21.11 25.12 10.58 o -11 13 0 59.49 47.41 12.30 o -10 13 0 8.49 14.24 8.07 o -9 13 0 64.50 76.44 11.16 o -8 13 0 889.59 898.24 22.35 o -7 13 0 0.91 10.74 7.15 o -6 13 0 37.75 47.75 14.47 o -5 13 0 15.22 25.59 7.46 o -4 13 0 15.88 15.77 6.46 o -3 13 0 69.28 63.73 7.89 o -2 13 0 272.07 290.43 18.23 o -1 13 0 53.78 61.60 9.20 o 0 13 0 191.33 192.19 21.12 o 1 13 0 78.02 76.56 16.63 o 2 13 0 431.38 405.24 22.43 o 4 13 0 64.73 62.14 15.91 o 5 13 0 266.34 274.72 41.11 o -14 14 0 622.40 678.92 36.85 o -13 14 0 1094.25 1078.45 39.97 o -10 14 0 166.08 200.23 22.86 o -9 14 0 295.29 284.00 24.97 o -8 14 0 656.27 619.16 27.32 o -7 14 0 170.36 176.51 12.18 o -6 14 0 562.95 592.48 18.07 o -5 14 0 588.77 549.67 17.90 o -4 14 0 280.66 241.79 14.89 o -3 14 0 1623.46 1658.56 51.57 o -2 14 0 59.24 76.19 11.95 o -1 14 0 61.78 71.83 13.39 o 0 14 0 120.86 95.27 25.47 o 1 14 0 79.67 74.14 13.83 o 2 14 0 10.40 26.38 17.74 o 3 14 0 92.93 137.74 19.01 o -13 15 0 244.45 273.33 34.50 o -12 15 0 1.14 9.78 9.87 o -11 15 0 127.10 98.59 24.52 o -8 15 0 448.19 462.01 34.00 o -7 15 0 469.06 454.30 32.05 o -6 15 0 518.27 505.29 31.69 o -5 15 0 454.33 445.44 18.09 o -4 15 0 171.26 142.26 13.10 o -3 15 0 926.40 1000.21 47.56 o -2 15 0 21.12 17.41 12.66 o -1 15 0 7.33 26.12 16.78 o 0 15 0 3.53 15.81 11.52 o 1 15 0 14.67 25.36 8.57 o -11 16 0 107.23 95.37 33.46 o -10 16 0 86.28 99.01 20.01 o -9 16 0 16.96 23.15 12.51 o -8 16 0 109.21 103.40 22.59 o -7 16 0 787.54 781.65 48.32 o -5 16 0 185.54 173.38 21.99 o -4 16 0 402.31 419.96 18.32 o -3 16 0 666.46 692.63 32.91 o -2 16 0 553.13 578.30 46.48 o -1 16 0 21.75 23.97 22.76 o -8 17 0 53.26 33.35 25.58 o -7 17 0 7.22 15.04 11.09 o -6 17 0 69.96 87.38 17.73 o 4 -17 1 268.05 259.53 34.27 o 5 -17 1 17.10 52.24 25.65 o 6 -17 1 7.15 46.95 22.77 o 7 -17 1 1.68 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23.26 o 6 -14 1 2.77 15.12 5.65 o 7 -14 1 2234.80 2178.71 54.07 o 8 -14 1 105.94 131.22 23.45 o 9 -14 1 92.00 102.52 15.35 o 10 -14 1 483.51 507.24 28.85 o 13 -14 1 35.38 55.25 18.56 o 14 -14 1 962.49 973.34 44.00 o -5 -13 1 207.88 213.72 23.91 o -3 -13 1 642.30 671.37 38.75 o -2 -13 1 9.76 8.76 6.88 o -1 -13 1 11.46 21.13 10.11 o 0 -13 1 1582.24 1551.90 40.55 o 1 -13 1 757.95 737.50 19.49 o 2 -13 1 89.22 82.37 10.42 o 3 -13 1 552.36 572.47 16.10 o 4 -13 1 5.09 12.51 6.48 o 5 -13 1 276.88 285.06 18.92 o 6 -13 1 208.46 216.28 13.25 o 7 -13 1 1993.64 2079.96 31.22 o 8 -13 1 141.65 139.02 12.00 o 9 -13 1 28.24 15.29 8.51 o 10 -13 1 36.83 38.24 16.79 o 11 -13 1 804.69 822.41 29.99 o 12 -13 1 281.88 320.53 37.25 o 14 -13 1 44.36 37.24 10.67 o 15 -13 1 376.19 399.50 34.88 o -6 -12 1 2.56 24.82 12.92 o -4 -12 1 518.15 514.60 24.57 o -3 -12 1 103.63 110.95 20.81 o -2 -12 1 270.67 287.42 17.98 o -1 -12 1 234.06 243.81 22.49 o 0 -12 1 1399.25 1412.74 24.06 o 1 -12 1 377.03 342.29 14.46 o 2 -12 1 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