# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag # data_2239026 _shelx_title ' [C34 H21 F12 Ir N4 O2] in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 316.57 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.7489 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.0949 _cell_length_b 12.3669 _cell_length_c 14.2892 _cell_angle_alpha 94.399 _cell_angle_beta 110.888 _cell_angle_gamma 102.695 _shelx_F_squared_multiplier 1.000 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 1 0 0 29049.62 25314.96 803.28 o 2 0 0 13364.17 14045.59 406.64 o 3 0 0 6775.30 6619.12 241.12 o 4 0 0 1998.86 1944.40 65.69 o 5 0 0 2967.53 3307.45 101.51 o 6 0 0 816.28 935.99 36.75 o 7 0 0 13.79 26.99 7.93 o 8 0 0 2641.91 2765.53 115.84 o 9 0 0 425.63 453.17 27.27 o 10 0 0 640.86 627.70 32.25 o 11 0 0 1216.00 1247.71 62.31 o 12 0 0 968.08 898.06 53.75 o 13 0 0 1229.37 1320.03 112.14 o -13 1 0 0.31 -1.67 22.41 o -12 1 0 34.08 29.83 19.18 o -11 1 0 614.56 650.75 35.25 o -10 1 0 996.64 942.64 41.03 o -9 1 0 2138.52 2277.45 130.21 o -8 1 0 5102.67 5034.21 199.99 o -7 1 0 10024.43 10080.10 383.69 o -6 1 0 12668.62 13113.77 458.70 o -5 1 0 6883.85 6685.83 228.19 o -4 1 0 5151.40 5260.25 162.05 o -3 1 0 687.55 864.11 32.95 o -2 1 0 4259.45 4384.12 347.99 o -1 1 0 573.07 644.72 9.59 o 1 1 0 677.11 859.91 19.84 o 2 1 0 25570.29 24890.83 782.65 o 3 1 0 7825.42 8369.47 193.29 o 4 1 0 8265.90 8253.12 201.82 o 5 1 0 16236.14 16537.46 407.90 o 6 1 0 10082.80 10525.47 291.58 o 7 1 0 11762.86 11776.18 388.34 o 8 1 0 4595.81 4307.81 256.57 o 9 1 0 1229.75 1123.42 39.40 o 10 1 0 579.50 478.66 33.94 o 11 1 0 40.16 30.87 20.37 o 12 1 0 10.70 7.88 19.79 o 13 1 0 0.24 -4.38 44.55 o -13 2 0 810.85 851.09 44.51 o -12 2 0 1828.64 1863.76 62.16 o -11 2 0 1587.70 1589.89 80.32 o -10 2 0 3089.39 3083.70 106.68 o -9 2 0 768.16 812.83 35.55 o -8 2 0 603.15 515.59 21.47 o -7 2 0 1116.71 930.54 34.40 o -6 2 0 81.57 78.05 9.48 o -5 2 0 4431.65 4279.22 127.26 o -4 2 0 19595.31 20173.12 432.73 o -3 2 0 37271.40 34956.61 858.82 o -2 2 0 58034.28 52099.99 1180.07 o -1 2 0 23876.34 22685.95 1262.49 o 0 2 0 8440.22 9145.33 202.66 o 1 2 0 40122.98 36517.24 1227.59 o 2 2 0 20671.40 20806.35 585.12 o 3 2 0 6696.68 6996.47 196.98 o 4 2 0 1782.01 1798.03 57.51 o 5 2 0 643.91 727.23 25.71 o 6 2 0 694.03 700.41 23.44 o 7 2 0 432.18 459.06 18.56 o 8 2 0 249.16 221.38 17.08 o 9 2 0 838.13 729.42 35.39 o 10 2 0 1117.86 1094.85 51.64 o 11 2 0 889.91 872.68 44.92 o 12 2 0 625.54 544.93 44.36 o -13 3 0 11.92 12.44 19.51 o -12 3 0 207.33 217.78 27.03 o -11 3 0 1513.15 1495.89 47.82 o -10 3 0 3336.36 3216.40 140.45 o -9 3 0 2183.83 2101.62 85.29 o -8 3 0 3934.39 3832.12 94.74 o -7 3 0 4204.53 3896.19 120.71 o -6 3 0 2949.35 2503.45 80.47 o -5 3 0 32465.47 28908.84 1716.48 o -4 3 0 12516.29 12950.77 194.71 o -3 3 0 6378.81 7242.09 77.60 o -2 3 0 37.05 52.51 4.97 o -1 3 0 2645.08 2914.53 37.51 o 0 3 0 10281.55 11385.05 246.88 o 1 3 0 16634.74 17400.40 554.49 o 2 3 0 1481.29 1431.22 24.08 o 3 3 0 35162.44 35562.81 1005.36 o 4 3 0 14162.47 15196.49 385.76 o 5 3 0 12286.73 12591.27 318.21 o 6 3 0 4237.26 4077.99 140.80 o 7 3 0 2370.86 2269.65 96.53 o 8 3 0 4499.94 4270.87 181.74 o 9 3 0 2129.22 1996.77 89.22 o 10 3 0 602.08 582.87 36.62 o 11 3 0 109.10 106.52 22.85 o 12 3 0 26.44 35.31 24.15 o -13 4 0 629.25 592.14 41.12 o -12 4 0 1661.88 1692.93 81.34 o -11 4 0 2167.56 2128.41 81.67 o -10 4 0 3890.96 3722.45 160.95 o -9 4 0 1472.14 1298.46 55.86 o -8 4 0 8.55 14.10 10.53 o -7 4 0 880.67 788.02 29.53 o -6 4 0 2075.37 2022.08 47.21 o -5 4 0 1409.89 1322.88 18.33 o -4 4 0 11114.62 11723.95 137.93 o -3 4 0 15680.39 17412.34 175.60 o -2 4 0 12577.93 13292.43 172.34 o -1 4 0 20219.01 21677.40 297.42 o 0 4 0 642.57 528.55 38.43 o 1 4 0 7010.79 7215.15 212.63 o 2 4 0 8724.34 9734.26 139.19 o 3 4 0 14898.69 15319.61 294.70 o 4 4 0 1533.29 1653.06 38.49 o 5 4 0 22.93 28.18 7.36 o 6 4 0 149.98 178.49 15.43 o 7 4 0 797.76 827.31 32.65 o 8 4 0 447.35 428.50 26.42 o 9 4 0 649.61 643.92 31.24 o 10 4 0 1127.79 1135.35 56.41 o 11 4 0 802.86 807.36 42.98 o 12 4 0 355.24 360.81 56.63 o -13 5 0 95.63 87.62 24.30 o -12 5 0 285.64 291.65 30.34 o -11 5 0 533.19 573.05 36.27 o -10 5 0 2157.88 2097.41 89.02 o -9 5 0 4843.35 4829.07 132.56 o -8 5 0 5360.93 5211.88 148.91 o -7 5 0 10465.43 10306.53 225.86 o -6 5 0 9082.51 9442.86 138.78 o -5 5 0 7139.83 7590.41 96.56 o -4 5 0 9977.57 11226.33 160.72 o -3 5 0 11218.95 12194.98 156.45 o -2 5 0 221.85 239.03 10.41 o -1 5 0 2287.95 2567.17 43.97 o 0 5 0 5961.69 6705.12 121.77 o 1 5 0 8838.24 9901.25 273.20 o 2 5 0 12848.74 13379.60 364.65 o 3 5 0 1986.62 2155.79 46.98 o 4 5 0 3495.77 3500.89 81.41 o 5 5 0 5282.37 5330.67 155.71 o 6 5 0 5767.54 5611.93 202.22 o 7 5 0 3874.59 3905.45 147.36 o 8 5 0 1322.12 1316.78 54.40 o 9 5 0 724.28 722.71 34.72 o 10 5 0 286.83 235.66 25.60 o 11 5 0 36.97 18.98 21.03 o -13 6 0 1167.87 1155.22 49.59 o -12 6 0 1079.92 963.23 42.86 o -11 6 0 1147.52 1137.70 46.37 o -10 6 0 300.97 301.23 26.54 o -9 6 0 249.11 204.93 18.62 o -8 6 0 553.72 531.40 24.51 o -7 6 0 103.60 87.98 13.21 o -6 6 0 1226.96 1345.18 28.21 o -5 6 0 6801.58 7322.58 120.16 o -4 6 0 5595.79 6073.20 95.86 o -3 6 0 12091.97 13203.69 626.17 o -2 6 0 14530.56 13674.00 594.75 o -1 6 0 4617.70 4871.20 71.83 o 0 6 0 23471.70 25070.25 652.99 o 1 6 0 5632.67 6248.80 179.00 o 2 6 0 1946.87 1870.95 54.04 o 3 6 0 2036.26 1967.55 47.00 o 4 6 0 709.77 657.68 21.71 o 5 6 0 124.88 97.86 13.16 o 6 6 0 1.02 -2.11 10.58 o 7 6 0 28.59 41.42 13.75 o 8 6 0 1416.07 1344.03 47.93 o 9 6 0 1275.65 1309.16 50.26 o 10 6 0 798.24 738.83 39.21 o 11 6 0 710.19 768.40 99.95 o -13 7 0 21.14 24.20 20.99 o -12 7 0 362.67 346.59 32.20 o -11 7 0 1430.45 1421.98 68.17 o -10 7 0 2456.66 2267.32 55.19 o -9 7 0 3381.88 3424.92 67.65 o -8 7 0 6047.47 5998.46 120.22 o -7 7 0 7526.58 7349.81 86.42 o -6 7 0 8643.33 8840.90 112.91 o -5 7 0 6732.23 7195.03 123.28 o -4 7 0 1073.04 1026.73 21.73 o -3 7 0 107.77 77.10 9.30 o -2 7 0 5005.73 5402.67 88.38 o -1 7 0 27.98 31.51 9.10 o 0 7 0 905.00 942.70 19.99 o 1 7 0 201.94 221.56 14.20 o 2 7 0 5638.23 5851.90 103.13 o 3 7 0 4132.84 4230.04 89.67 o 4 7 0 5466.94 5355.82 114.54 o 5 7 0 3325.77 3140.64 135.00 o 6 7 0 2316.54 2275.58 66.42 o 7 7 0 1951.62 1836.78 51.60 o 8 7 0 1173.18 1064.84 43.32 o 9 7 0 414.00 378.54 33.03 o 10 7 0 219.12 233.16 30.54 o -13 8 0 897.72 886.19 72.36 o -12 8 0 983.85 921.90 44.08 o -11 8 0 624.46 639.07 38.26 o -10 8 0 969.94 910.66 37.59 o -9 8 0 38.03 63.34 16.66 o -8 8 0 158.61 218.03 21.65 o -7 8 0 115.40 92.39 16.65 o -6 8 0 1106.19 1123.63 29.04 o -5 8 0 2341.29 2373.93 52.56 o -4 8 0 11707.87 11094.42 575.34 o -3 8 0 10610.19 10622.22 278.97 o -2 8 0 5590.45 5668.79 97.72 o -1 8 0 6829.03 5959.20 672.69 o 0 8 0 12848.50 13481.57 270.08 o 1 8 0 3076.56 3188.91 70.59 o 2 8 0 3057.90 3065.12 82.72 o 3 8 0 1783.60 1814.91 58.70 o 4 8 0 26.85 31.94 12.30 o 5 8 0 134.88 155.11 18.69 o 6 8 0 251.21 268.69 23.63 o 7 8 0 469.83 464.80 30.62 o 8 8 0 238.64 241.17 27.77 o 9 8 0 547.91 494.99 38.28 o -13 9 0 70.98 113.05 59.13 o -12 9 0 128.64 111.97 27.40 o -11 9 0 629.48 541.47 41.35 o -10 9 0 3063.04 3049.00 85.36 o -9 9 0 2414.92 2330.47 54.64 o -8 9 0 7183.66 7137.74 150.04 o -7 9 0 2694.24 2838.57 71.01 o -6 9 0 1501.84 1678.33 42.93 o -5 9 0 7662.69 8033.24 134.34 o -4 9 0 3576.45 4214.44 82.39 o -3 9 0 1816.77 2006.70 33.59 o -2 9 0 111.10 55.50 12.93 o -1 9 0 355.09 276.17 34.68 o 0 9 0 238.52 138.92 34.36 o 1 9 0 1374.99 1283.62 73.58 o 2 9 0 213.62 227.77 17.77 o 3 9 0 4970.93 4938.93 120.61 o 4 9 0 3927.31 3862.32 153.91 o 5 9 0 3672.03 3583.70 136.53 o 6 9 0 1681.79 1686.65 65.81 o 7 9 0 751.91 715.06 36.26 o 8 9 0 491.32 494.45 37.60 o 9 9 0 122.97 109.10 41.31 o -12 10 0 1357.50 1428.89 70.86 o -11 10 0 731.37 660.76 38.93 o -10 10 0 715.92 739.92 37.50 o -9 10 0 118.59 132.17 21.42 o -8 10 0 230.86 244.11 23.94 o -7 10 0 226.60 252.63 24.04 o -6 10 0 1850.50 1924.10 40.60 o -5 10 0 1263.62 1031.49 193.39 o -4 10 0 2995.52 3039.46 85.81 o -3 10 0 6357.62 5821.52 605.58 o -2 10 0 6322.41 6792.89 142.60 o -1 10 0 9904.92 9704.90 602.63 o 0 10 0 2245.05 2277.48 53.92 o 1 10 0 2094.83 2131.67 57.29 o 2 10 0 1129.47 1161.94 34.60 o 3 10 0 1026.07 1046.48 32.04 o 4 10 0 68.42 78.78 19.29 o 5 10 0 3.96 -4.04 14.85 o 6 10 0 19.05 6.73 16.18 o 7 10 0 299.52 334.41 29.83 o 8 10 0 280.25 289.06 36.59 o -12 11 0 467.57 496.54 63.45 o -11 11 0 637.99 636.21 44.20 o -10 11 0 1051.94 947.17 41.75 o -9 11 0 2659.38 2641.37 75.12 o -8 11 0 2709.35 2679.88 58.97 o -7 11 0 4044.06 4054.82 79.66 o -6 11 0 2449.24 2521.84 47.83 o -5 11 0 2813.99 2726.57 58.66 o -4 11 0 1160.38 1063.16 142.21 o -3 11 0 278.74 278.24 23.79 o -2 11 0 275.71 168.64 39.44 o -1 11 0 448.25 469.01 23.25 o 0 11 0 275.76 281.17 19.65 o 1 11 0 1547.54 1192.94 187.86 o 2 11 0 1876.64 1641.96 68.61 o 3 11 0 2089.13 2086.25 52.82 o 4 11 0 1558.29 1541.11 58.09 o 5 11 0 1593.54 1575.57 55.51 o 6 11 0 831.22 772.73 42.64 o 7 11 0 328.51 303.93 37.94 o -11 12 0 568.75 634.08 47.71 o -10 12 0 349.08 342.39 36.21 o -9 12 0 184.16 180.34 25.35 o -8 12 0 23.18 18.36 17.53 o -7 12 0 354.01 321.90 28.00 o -6 12 0 715.10 672.20 29.11 o -5 12 0 2959.78 2903.88 58.26 o -4 12 0 2526.33 2030.99 322.19 o -3 12 0 1502.65 1479.40 58.40 o -2 12 0 2539.38 2663.31 91.30 o -1 12 0 2631.51 2535.92 75.11 o 0 12 0 3282.31 3157.16 71.41 o 1 12 0 1860.52 1778.67 66.82 o 2 12 0 677.86 717.14 32.97 o 3 12 0 495.10 487.43 39.61 o 4 12 0 55.21 82.24 25.68 o 5 12 0 5.89 9.71 19.19 o 6 12 0 109.31 143.69 31.68 o -11 13 0 906.39 951.97 76.15 o -10 13 0 1146.58 1131.07 63.56 o -9 13 0 1317.90 1304.01 64.77 o -8 13 0 1529.32 1581.96 57.93 o -7 13 0 3151.49 3068.52 104.88 o -6 13 0 2272.47 2272.91 86.97 o -5 13 0 1526.10 1445.05 51.56 o -4 13 0 930.26 984.27 44.28 o -3 13 0 8.93 2.36 17.73 o -2 13 0 50.61 36.47 16.14 o -1 13 0 155.41 147.19 20.61 o 0 13 0 854.16 830.89 34.89 o 1 13 0 814.45 794.08 35.27 o 2 13 0 1144.06 1086.09 63.51 o 3 13 0 1075.69 992.13 51.23 o 4 13 0 478.83 413.66 40.73 o 5 13 0 628.97 577.83 48.00 o -10 14 0 128.01 140.71 42.45 o -9 14 0 71.08 72.04 30.95 o -8 14 0 70.58 69.40 28.53 o -7 14 0 270.74 276.29 37.95 o -6 14 0 327.27 317.37 39.91 o -5 14 0 600.94 614.89 41.61 o -4 14 0 1098.59 1149.50 49.67 o -3 14 0 2205.02 2164.75 65.36 o -2 14 0 2286.79 2126.11 64.99 o -1 14 0 1263.15 1284.16 42.47 o 0 14 0 1825.99 1878.77 53.50 o 1 14 0 743.17 768.37 42.12 o 2 14 0 778.03 779.23 49.70 o 3 14 0 302.43 300.03 37.96 o -8 15 0 2017.43 2109.36 147.81 o -7 15 0 1712.94 1717.37 92.61 o -6 15 0 838.62 817.89 54.86 o -5 15 0 735.74 768.14 45.71 o -4 15 0 168.00 206.17 30.75 o -3 15 0 26.84 39.68 23.44 o -2 15 0 35.04 46.55 24.34 o -1 15 0 45.31 56.35 24.60 o 0 15 0 500.60 489.76 38.04 o 1 15 0 561.13 557.35 40.76 o 2 15 0 168.39 150.26 45.28 o -5 16 0 454.25 409.71 57.79 o -4 16 0 1083.64 1076.24 55.18 o -3 16 0 935.39 876.34 52.35 o -2 16 0 1731.37 1763.29 81.95 o -1 16 0 1473.97 1559.61 74.82 o 1 -16 1 454.37 496.19 51.08 o 2 -16 1 45.31 36.11 25.41 o 3 -16 1 14.87 17.15 24.64 o 4 -16 1 83.57 72.23 27.09 o 5 -16 1 14.65 44.25 29.37 o 6 -16 1 153.57 144.86 60.55 o -2 -15 1 40.15 32.16 30.20 o -1 -15 1 120.63 143.80 24.97 o 0 -15 1 725.74 836.81 40.77 o 1 -15 1 1599.81 1589.68 61.02 o 2 -15 1 1458.81 1418.12 57.70 o 3 -15 1 1547.30 1544.63 59.66 o 4 -15 1 1410.73 1338.50 56.15 o 5 -15 1 1069.51 1001.61 57.83 o 6 -15 1 956.21 951.76 58.96 o 7 -15 1 751.67 772.77 58.53 o 8 -15 1 68.35 63.92 51.79 o -4 -14 1 1000.73 1050.09 65.05 o -3 -14 1 983.88 989.81 52.40 o -2 -14 1 878.26 861.06 40.53 o -1 -14 1 1176.41 1143.67 43.31 o 0 -14 1 864.07 875.25 37.94 o 1 -14 1 602.38 613.39 33.87 o 2 -14 1 496.65 473.77 39.06 o 3 -14 1 58.23 52.41 21.58 o 4 -14 1 69.65 93.08 24.23 o 5 -14 1 665.55 680.31 42.76 o 6 -14 1 657.99 688.98 53.76 o 7 -14 1 1228.01 1205.85 62.48 o 8 -14 1 1609.54 1582.15 60.91 o 9 -14 1 971.94 959.80 61.09 o -5 -13 1 109.48 91.23 28.68 o -4 -13 1 81.47 75.94 26.85 o -3 -13 1 0.89 -14.14 18.07 o -2 -13 1 418.65 394.77 29.87 o -1 -13 1 835.25 798.45 35.77 o 0 -13 1 983.11 973.39 37.44 o 1 -13 1 2321.60 2411.83 71.97 o 2 -13 1 1548.19 1639.33 55.14 o 3 -13 1 2784.01 2752.89 68.78 o 4 -13 1 1849.06 1842.24 56.90 o 5 -13 1 2433.68 2440.60 65.22 o 6 -13 1 1924.43 1986.31 69.61 o 7 -13 1 530.55 599.29 41.11 o 8 -13 1 349.02 296.94 33.40 o 9 -13 1 49.87 53.12 23.95 o 10 -13 1 15.16 28.87 27.83 o -6 -12 1 914.78 1014.28 48.75 o -5 -12 1 807.97 818.38 48.42 o -4 -12 1 1076.28 1021.79 49.74 o -3 -12 1 2003.60 1967.75 70.63 o -2 -12 1 2507.32 2425.66 67.97 o -1 -12 1 2572.67 2583.43 53.41 o 0 -12 1 1523.88 1586.04 54.00 o 1 -12 1 1077.17 1094.38 36.02 o 2 -12 1 20.15 25.51 13.85 o 3 -12 1 70.68 97.30 20.80 o 4 -12 1 9.48 1.61 16.58 o 5 -12 1 1119.30 1227.15 40.58 o 6 -12 1 1376.08 1353.90 48.94 o 7 -12 1 2323.84 2306.86 63.39 o 8 -12 1 2356.90 2287.13 65.71 o 9 -12 1 1719.59 1830.76 54.38 o 10 -12 1 1300.71 1190.31 53.69 o 11 -12 1 1189.89 1201.62 56.52 o -7 -11 1 816.28 832.31 61.89 o -6 -11 1 201.94 222.74 28.47 o -5 -11 1 134.32 136.27 26.51 o -4 -11 1 118.60 135.74 22.97 o -3 -11 1 141.31 124.19 19.72 o -2 -11 1 279.99 275.32 23.23 o -1 -11 1 2013.99 2202.56 42.61 o 0 -11 1 2299.44 2431.80 55.13 o 1 -11 1 2802.84 2871.73 74.73 o 2 -11 1 2299.68 2162.93 59.81 o 3 -11 1 5883.98 6158.31 158.95 o 4 -11 1 4929.55 4774.14 78.92 o 5 -11 1 2389.38 1806.81 361.74 o 6 -11 1 2627.96 2584.78 104.23 o 7 -11 1 567.05 512.64 31.58 o 8 -11 1 433.50 407.37 30.37 o 9 -11 1 82.57 106.59 21.59 o 10 -11 1 57.82 42.75 19.37 o 11 -11 1 242.13 263.69 34.13 o 12 -11 1 612.86 531.93 93.07 o -8 -10 1 190.47 188.74 28.93 o -7 -10 1 481.24 499.21 37.68 o -6 -10 1 1033.97 997.45 43.34 o -5 -10 1 3211.06 3085.07 110.50 o -4 -10 1 3235.46 2948.53 190.80 o -3 -10 1 2394.68 2245.98 106.08 o -2 -10 1 2264.38 2435.16 57.75 o -1 -10 1 943.47 931.07 27.84 o 0 -10 1 4562.30 4531.72 105.96 o 1 -10 1 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