data_2019535 _cell_angle_alpha 90.000 _cell_angle_beta 102.045 _cell_angle_gamma 90.000 _cell_length_a 17.1673 _cell_length_b 8.1187 _cell_length_c 23.7393 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file sf32233sup4.hkl _cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 123 in Ia' _shelx_refln_list_code 4 _shelx_f_calc_maximum 539.52 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z' 'x+1/2, y+1/2, z+1/2' 'x+1, -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 5 -24 460.15 372.35 88.66 o 5 5 -24 18.51 -23.64 47.28 o 0 5 -23 229.72 209.82 62.06 o 2 5 -23 413.20 398.95 88.66 o 4 5 -23 124.72 41.37 38.42 o 6 5 -23 95.08 183.22 70.92 o 8 5 -23 95.99 17.73 44.33 o -4 4 -22 3094.95 3286.15 218.68 o -3 5 -22 849.33 960.43 121.16 o -1 5 -22 28.05 73.88 47.28 o 1 5 -22 634.50 744.70 112.30 o 3 5 -22 827.98 1108.19 138.89 o 5 5 -22 651.64 638.32 112.30 o 7 5 -22 108.22 121.16 56.15 o 9 5 -22 179.02 100.48 38.42 o 2 6 -22 571.15 570.35 103.43 o 4 6 -22 20.97 0.00 41.37 o -5 4 -21 137.05 138.89 53.19 o 9 4 -21 779.62 815.63 106.39 o 11 4 -21 725.75 836.31 112.30 o -4 5 -21 832.79 1049.08 121.16 o -2 5 -21 125.91 177.31 65.01 o 0 5 -21 1317.02 1267.77 141.85 o 2 5 -21 410.94 458.05 88.66 o 4 5 -21 1424.70 1486.45 159.58 o 6 5 -21 449.33 395.99 88.66 o 8 5 -21 81.96 67.97 32.51 o 10 5 -21 425.51 390.52 59.31 o -1 6 -21 920.81 978.16 127.07 o 1 6 -21 1355.41 1409.61 153.67 o 3 6 -21 43.67 124.12 53.19 o 5 6 -21 565.42 706.29 115.25 o 7 6 -21 963.88 957.47 132.98 o -5 1 -20 2851.99 1923.81 138.89 o -3 1 -20 3496.85 2408.46 138.89 o -1 1 -20 23.11 14.78 14.78 o -8 2 -20 175.69 180.27 56.15 o -6 2 -20 661.52 836.31 103.43 o -4 2 -20 1029.52 930.88 100.48 o -9 3 -20 2507.76 2816.27 227.55 o -7 3 -20 833.76 830.40 115.25 o 5 3 -20 321.77 221.64 41.37 o 7 3 -20 393.65 434.41 65.01 o 9 3 -20 222.19 209.82 50.24 o -8 4 -20 948.27 1185.02 150.71 o -6 4 -20 307.03 277.79 59.10 o -4 4 -20 213.58 325.07 70.92 o 4 4 -20 3944.45 2701.02 159.58 o 6 4 -20 855.06 833.36 94.57 o 8 4 -20 1003.47 995.89 112.30 o 10 4 -20 86.24 59.10 38.42 o 12 4 -20 462.74 475.78 88.66 o 14 4 -20 23.41 -66.49 44.33 o -5 5 -20 44.35 -2.96 32.51 o -3 5 -20 2817.16 3164.98 212.77 o -1 5 -20 1656.80 1749.46 159.58 o 1 5 -20 296.44 260.05 67.97 o 3 5 -20 2901.55 2692.16 206.86 o 5 5 -20 515.33 591.39 65.20 o 7 5 -20 1150.09 1184.94 95.85 o 9 5 -20 33.08 30.71 23.42 o 11 5 -20 586.89 626.04 74.88 o -2 6 -20 1452.66 1554.42 150.71 o 0 6 -20 121.66 183.22 56.15 o 2 6 -20 535.84 599.90 103.43 o 4 6 -20 284.41 354.62 85.70 o 6 6 -20 304.96 452.14 63.54 o 8 6 -20 86.16 48.20 30.25 o -10 1 -19 290.91 336.89 76.83 o -8 1 -19 87.75 35.46 32.51 o -6 1 -19 660.05 712.20 88.66 o -4 1 -19 4708.29 4855.34 215.73 o -2 1 -19 1512.04 1510.09 100.48 o -11 2 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75.36 o 8 5 -19 420.14 470.87 94.57 o 10 5 -19 1185.83 1207.10 149.24 o 12 5 -19 192.72 147.54 41.64 o -5 6 -19 591.21 709.24 94.57 o -3 6 -19 2496.61 2709.89 192.09 o -1 6 -19 876.59 1244.13 135.94 o 1 6 -19 911.29 867.72 78.17 o 3 6 -19 535.82 432.59 96.04 o 5 6 -19 1015.81 1100.12 91.66 o 7 6 -19 1252.17 1213.49 99.24 o 9 6 -19 652.98 667.61 96.04 o 0 7 -19 139.10 165.49 56.15 o 2 7 -19 35.89 31.24 29.03 o 4 7 -19 1023.20 1044.64 93.75 o -10 0 -18 1179.16 1244.13 135.94 o -8 0 -18 5708.42 6457.04 292.56 o -6 0 -18 1602.08 1808.56 132.98 o -4 0 -18 3400.65 3345.25 156.62 o -2 0 -18 2263.08 2334.58 103.43 o 2 0 -18 931.92 800.85 73.88 o 4 0 -18 6130.30 5283.84 183.22 o 6 0 -18 7860.36 6687.12 1334.26 o 8 0 -18 602.72 638.32 62.06 o -11 1 -18 1710.70 1944.50 183.22 o -9 1 -18 321.03 440.32 79.79 o -7 1 -18 2267.65 2160.23 162.53 o -5 1 -18 6715.81 7668.66 292.56 o -3 1 -18 10146.58 10541.08 319.16 o 1 1 -18 1011.71 942.70 76.83 o 3 1 -18 917.30 768.34 56.15 o 7 1 -18 550.72 552.62 62.06 o -12 2 -18 624.72 523.06 106.39 o -10 2 -18 1042.54 1380.06 153.67 o -8 2 -18 1966.88 2198.64 180.27 o -6 2 -18 658.58 573.30 85.70 o -4 2 -18 535.08 333.93 38.42 o -2 2 -18 4243.73 3815.12 124.12 o 0 2 -18 423.94 336.89 32.51 o 2 2 -18 1732.72 1578.06 76.83 o 4 2 -18 1058.87 886.55 67.97 o 6 2 -18 148.95 76.83 29.55 o -11 3 -18 334.07 292.56 82.74 o -9 3 -18 668.63 638.32 106.39 o -7 3 -18 385.02 322.86 45.92 o -5 3 -18 165.64 85.70 29.55 o -3 3 -18 132.51 73.88 23.64 o -1 3 -18 2869.05 2650.79 127.07 o 1 3 -18 5291.36 5472.97 192.09 o 3 3 -18 1440.58 1453.94 97.52 o 5 3 -18 3.02 -8.87 20.69 o 7 3 -18 2918.58 2949.26 171.40 o 9 3 -18 1913.45 2210.47 159.58 o 11 3 -18 264.43 209.82 59.10 o -10 4 -18 181.04 94.57 53.19 o -6 4 -18 2127.08 2571.00 165.49 o -4 4 -18 708.40 683.23 59.63 o -2 4 -18 212.59 189.13 41.37 o 0 4 -18 2087.11 2009.51 127.07 o 2 4 -18 3460.34 3389.58 171.40 o 4 4 -18 1663.53 1539.64 121.16 o 6 4 -18 1452.15 1545.55 130.03 o 8 4 -18 1246.85 1320.96 127.07 o 10 4 -18 2302.40 2828.10 203.91 o 12 4 -18 232.91 224.50 60.58 o 14 4 -18 384.71 295.52 70.92 o -5 5 -18 1048.74 1244.13 118.21 o -3 5 -18 420.03 511.46 55.11 o -1 5 -18 442.01 402.45 49.07 o 1 5 -18 266.74 272.33 47.28 o 3 5 -18 626.31 613.53 96.04 o 5 5 -18 578.04 493.37 58.51 o 7 5 -18 2318.62 2460.71 183.22 o 9 5 -18 2559.94 2784.81 148.32 o 11 5 -18 808.50 803.51 110.82 o 13 5 -18 539.35 539.40 165.49 o -6 6 -18 1179.01 1179.11 118.21 o -4 6 -18 298.42 303.59 49.07 o -2 6 -18 80.46 46.69 25.12 o 0 6 -18 520.50 508.93 59.53 o 2 6 -18 1801.36 1953.18 183.22 o 4 6 -18 4581.64 4439.88 184.71 o 6 6 -18 598.85 793.26 124.12 o 8 6 -18 4468.61 4609.98 251.19 o 10 6 -18 1471.61 1642.77 120.98 o -1 7 -18 1170.24 1038.82 89.78 o 1 7 -18 253.33 174.35 47.28 o 3 7 -18 103.31 60.97 30.52 o 5 7 -18 33.69 28.07 25.08 o 7 7 -18 26.58 27.21 30.25 o -12 1 -17 255.80 224.59 70.92 o -10 1 -17 57.22 103.43 53.19 o -8 1 -17 613.16 531.93 82.74 o -6 1 -17 174.17 180.27 50.24 o -4 1 -17 2660.94 2491.21 144.80 o -2 1 -17 1825.66 2033.16 115.25 o 2 1 -17 405.54 446.23 47.28 o 4 1 -17 363.83 345.75 26.60 o 6 1 -17 479.95 502.38 56.15 o 12 1 -17 536.74 629.45 73.88 o -11 2 -17 923.41 880.64 130.03 o -9 2 -17 767.38 753.57 109.34 o -7 2 -17 336.02 404.86 73.88 o -3 2 -17 6080.59 6462.95 189.13 o -1 2 -17 516.40 528.97 41.37 o 1 2 -17 3637.03 3711.69 124.12 o 3 2 -17 671.70 786.07 62.06 o 5 2 -17 3888.21 3661.45 156.62 o 7 2 -17 1601.48 1297.32 103.43 o 13 2 -17 293.46 233.46 56.15 o -12 3 -17 308.02 528.97 106.39 o -10 3 -17 117.03 115.25 53.19 o -8 3 -17 240.84 263.01 67.97 o -4 3 -17 192.76 91.61 26.60 o -2 3 -17 88.10 53.19 20.69 o 0 3 -17 245.55 218.68 38.42 o 2 3 -17 111.34 50.24 23.64 o 4 3 -17 121.72 100.48 29.55 o 6 3 -17 173.21 203.91 47.28 o 8 3 -17 263.03 277.79 56.15 o 10 3 -17 55.10 70.92 38.42 o 16 3 -17 762.02 617.63 97.52 o -11 4 -17 672.41 703.33 127.07 o -7 4 -17 7.80 14.78 20.69 o -5 4 -17 460.10 455.36 50.02 o -3 4 -17 1056.95 1012.02 71.53 o -1 4 -17 1098.76 1028.40 91.61 o 1 4 -17 3328.51 3244.77 168.44 o 3 4 -17 3588.04 3643.72 186.18 o 5 4 -17 732.75 753.57 88.66 o 7 4 -17 318.62 215.73 56.15 o 9 4 -17 100.38 94.57 41.37 o 11 4 -17 545.95 592.28 75.36 o 13 4 -17 396.30 346.97 56.76 o 15 4 -17 90.92 85.70 41.37 o -6 5 -17 414.43 476.23 60.58 o -4 5 -17 2997.52 3241.88 136.86 o -2 5 -17 546.49 596.46 67.97 o 0 5 -17 3914.51 3911.47 154.25 o 2 5 -17 189.10 210.90 44.33 o 4 5 -17 345.63 279.71 69.45 o 6 5 -17 861.22 865.13 78.34 o 8 5 -17 967.88 1028.31 88.79 o 10 5 -17 41.73 39.64 56.15 o 12 5 -17 69.45 81.82 31.71 o 14 5 -17 741.06 875.75 88.69 o -7 6 -17 376.69 463.96 85.70 o -5 6 -17 663.34 686.02 66.77 o -3 6 -17 305.99 350.01 48.06 o -1 6 -17 70.65 63.54 21.87 o 1 6 -17 254.56 234.36 63.54 o 3 6 -17 2041.26 1861.23 114.87 o 5 6 -17 2937.55 3158.50 154.59 o 7 6 -17 1838.11 1889.57 132.98 o 9 6 -17 907.18 796.73 85.37 o 11 6 -17 561.14 672.93 79.94 o -4 7 -17 25.14 16.25 22.99 o -2 7 -17 962.87 922.54 83.51 o 0 7 -17 250.47 283.02 49.07 o 2 7 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