data_2239409 _cell_angle_alpha 90.000 _cell_angle_beta 91.843 _cell_angle_gamma 90.000 _cell_length_a 15.1814 _cell_length_b 9.8502 _cell_length_c 13.0943 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.6702 _[local]_cod_data_source_file zl2577Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' IrCl4 in C2/c '# 15'' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.91 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 4 0 0 83092.77 87270.05 787.73 o 6 0 0 113500.97 118279.82 1314.39 o 8 0 0 68402.20 68422.13 775.77 o 10 0 0 7603.11 7312.58 224.52 o 12 0 0 35953.65 36135.30 679.33 o 14 0 0 28691.55 31391.74 1083.43 o 16 0 0 11115.86 11992.96 697.23 o 18 0 0 6045.59 5382.80 503.75 o 20 0 0 7487.34 8607.79 681.63 o 22 0 0 1986.00 2272.79 391.22 o 3 1 0 24480.37 26311.21 188.12 o 5 1 0 2593.51 2903.88 73.44 o 7 1 0 755.10 647.11 37.16 o 9 1 0 7406.58 7378.09 150.19 o 11 1 0 216.05 186.28 35.18 o 13 1 0 1466.27 1147.53 97.04 o 15 1 0 475.71 551.06 116.01 o 17 1 0 196.08 98.67 74.83 o 19 1 0 365.26 588.69 131.03 o 21 1 0 51.21 -67.51 154.20 o 0 2 0 36153.79 38685.49 705.79 o 2 2 0 112790.42 115298.10 754.29 o 4 2 0 84650.16 89763.46 644.72 o 6 2 0 133943.08 136267.56 868.30 o 8 2 0 75862.34 76003.62 544.02 o 10 2 0 48744.08 48565.36 466.32 o 12 2 0 15953.10 15567.83 342.97 o 14 2 0 19378.43 18587.76 405.55 o 16 2 0 4481.05 4324.67 294.24 o 18 2 0 3077.92 3075.45 274.51 o 20 2 0 3166.51 3645.13 321.64 o 22 2 0 3278.69 3993.76 506.97 o 1 3 0 18402.10 19811.05 210.61 o 3 3 0 25258.09 25893.94 270.23 o 5 3 0 3836.37 3849.67 97.20 o 7 3 0 6240.47 5938.06 130.07 o 9 3 0 1210.91 1051.24 68.91 o 11 3 0 871.98 718.45 81.60 o 13 3 0 2312.81 2217.16 160.72 o 15 3 0 1853.92 1662.32 145.83 o 17 3 0 4.66 11.58 72.77 o 19 3 0 3.06 146.14 91.76 o 21 3 0 165.84 111.40 186.71 o 0 4 0 112494.88 109948.73 1324.09 o 2 4 0 92163.57 92705.15 852.91 o 4 4 0 93900.00 91687.11 713.66 o 6 4 0 23935.71 22716.03 291.10 o 8 4 0 32253.55 32244.63 375.22 o 10 4 0 20073.73 19472.91 522.72 o 12 4 0 23031.04 23069.00 422.54 o 14 4 0 8696.73 8168.37 281.09 o 16 4 0 12580.82 13287.30 442.94 o 18 4 0 6174.94 6711.03 457.59 o 20 4 0 3752.53 3804.04 336.39 o 1 5 0 830.62 660.77 37.90 o 3 5 0 1761.38 1658.31 75.16 o 5 5 0 38.72 -2.45 21.52 o 7 5 0 696.54 533.35 58.85 o 9 5 0 3913.58 3761.95 123.09 o 11 5 0 152.02 106.24 36.34 o 13 5 0 407.28 346.47 77.70 o 15 5 0 274.04 316.62 87.81 o 17 5 0 361.90 398.30 90.03 o 19 5 0 373.16 573.22 150.96 o 0 6 0 20472.39 21183.41 521.51 o 2 6 0 71820.57 71071.92 862.55 o 4 6 0 56864.62 57774.13 555.79 o 6 6 0 40779.05 40457.61 532.90 o 8 6 0 18035.13 17504.80 293.81 o 10 6 0 42827.03 43668.72 783.99 o 12 6 0 14028.92 13694.93 311.36 o 14 6 0 5682.71 5216.67 276.65 o 16 6 0 6125.31 6066.98 354.85 o 18 6 0 6434.37 6381.56 418.52 o 1 7 0 1001.26 840.00 53.89 o 3 7 0 1221.72 875.80 86.31 o 5 7 0 59.74 43.03 20.66 o 7 7 0 2895.69 2611.90 115.56 o 9 7 0 3.61 92.40 41.79 o 11 7 0 954.25 850.36 90.32 o 13 7 0 273.57 217.56 74.83 o 15 7 0 144.22 122.15 70.50 o 17 7 0 0.95 -99.97 99.97 o 0 8 0 22250.47 22038.78 852.45 o 2 8 0 18521.43 17177.82 384.23 o 4 8 0 36739.01 37492.48 594.03 o 6 8 0 13735.92 13574.80 306.09 o 8 8 0 18643.11 19000.05 557.15 o 10 8 0 13016.70 13173.49 649.55 o 12 8 0 10093.91 9922.32 385.63 o 14 8 0 3816.48 3808.88 255.39 o 16 8 0 5820.61 5846.38 422.76 o 18 8 0 3116.32 3524.90 481.02 o 1 9 0 32.65 -5.32 50.03 o 3 9 0 0.11 -5.52 45.22 o 5 9 0 4886.13 4712.44 212.01 o 7 9 0 49.58 147.09 66.77 o 9 9 0 15.45 22.43 75.00 o 11 9 0 134.86 123.40 61.98 o 13 9 0 1107.45 1110.07 128.06 o 15 9 0 160.69 168.21 109.69 o 17 9 0 43.34 53.38 145.78 o 0 10 0 15621.83 15450.81 655.61 o 2 10 0 17738.62 17687.06 534.53 o 4 10 0 6681.88 6402.20 262.93 o 6 10 0 8619.53 8553.47 371.51 o 8 10 0 5492.20 5133.04 296.11 o 10 10 0 6543.42 6714.72 404.21 o 12 10 0 3656.22 3244.73 317.23 o 14 10 0 6031.39 6704.36 373.02 o 1 11 0 1252.25 999.91 109.91 o 3 11 0 162.36 64.49 48.63 o 5 11 0 0.28 -30.65 65.34 o 7 11 0 79.37 69.37 91.11 o 9 11 0 2.08 95.49 76.26 o 11 11 0 1233.08 1421.51 194.23 o 13 11 0 56.43 116.59 160.92 o 0 12 0 7427.30 7456.99 504.77 o 2 12 0 2835.54 2674.28 191.61 o 4 12 0 5768.68 4985.81 538.65 o 6 12 0 8637.20 8013.63 486.24 o 8 12 0 9878.04 10264.54 460.85 o 10 12 0 2602.13 2400.28 233.24 o 12 12 0 3688.40 3747.14 510.95 o 1 13 0 588.79 628.20 111.65 o 3 13 0 295.89 147.74 103.21 o 5 13 0 507.14 601.69 134.29 o 7 13 0 22.95 202.55 90.79 o 9 13 0 122.10 -171.06 183.76 o 0 14 0 5497.51 5438.01 583.13 o 2 14 0 4603.43 5201.73 586.75 o -21 1 1 5320.03 6179.86 435.60 o -19 1 1 7060.11 7210.23 436.18 o -17 1 1 6806.50 6392.85 541.27 o -15 1 1 22266.50 23194.03 603.16 o -13 1 1 36946.76 36935.52 527.52 o -11 1 1 27413.32 27130.92 498.92 o -9 1 1 39442.99 38132.20 425.38 o -7 1 1 103899.45 103080.88 865.19 o -5 1 1 111909.59 113572.41 810.69 o -3 1 1 60934.85 66902.15 520.52 o 3 1 1 42567.85 43521.62 577.29 o 5 1 1 28699.41 28565.40 263.78 o 7 1 1 66919.88 67279.26 471.91 o 9 1 1 17647.22 17406.11 256.30 o 11 1 1 6288.15 5784.92 140.02 o 13 1 1 19117.01 19539.66 367.05 o 15 1 1 12571.00 12915.83 367.63 o 17 1 1 3268.15 3100.78 339.80 o 19 1 1 3928.36 4166.51 325.90 o 21 1 1 4347.63 4626.83 368.02 o -20 2 1 202.22 -30.43 83.40 o -18 2 1 289.14 48.73 85.80 o -16 2 1 501.43 452.15 117.19 o -14 2 1 163.97 195.63 60.04 o -12 2 1 79.28 60.03 32.34 o -10 2 1 78.28 77.53 25.17 o -8 2 1 190.33 205.72 31.53 o -6 2 1 6058.70 6693.52 128.19 o -4 2 1 19156.06 20031.06 264.98 o -2 2 1 81.92 145.37 22.22 o 0 2 1 112.41 181.41 28.74 o 2 2 1 8782.52 9567.97 165.81 o 4 2 1 2277.18 2763.37 83.08 o 6 2 1 7760.21 8020.46 257.07 o 8 2 1 2863.82 2883.64 82.76 o 10 2 1 2737.13 2384.14 76.32 o 12 2 1 473.46 394.60 55.95 o 14 2 1 237.77 138.39 41.74 o 16 2 1 804.41 694.53 103.54 o 18 2 1 482.70 379.05 105.85 o 20 2 1 550.51 451.44 314.67 o -21 3 1 3444.19 4058.60 358.82 o -19 3 1 5623.35 6317.19 794.57 o -17 3 1 6586.14 6305.63 382.82 o -15 3 1 10559.39 10354.81 504.92 o -13 3 1 23692.12 24452.48 541.85 o -11 3 1 39846.91 39736.88 570.60 o -9 3 1 66471.29 65977.34 874.00 o -7 3 1 92277.47 90916.04 813.58 o -5 3 1 75053.53 76483.36 791.82 o -3 3 1 81099.62 81551.95 692.84 o -1 3 1 94986.21 96158.63 707.38 o 1 3 1 89623.42 95939.44 764.89 o 3 3 1 71417.18 71553.34 597.50 o 5 3 1 73550.05 76242.71 805.22 o 7 3 1 45065.18 45911.64 435.47 o 9 3 1 38169.23 36571.50 939.53 o 11 3 1 25047.42 25248.78 652.98 o 13 3 1 10741.20 10919.12 259.14 o 15 3 1 5691.74 5381.09 228.62 o 17 3 1 4080.82 3853.39 264.79 o 19 3 1 3201.86 3385.48 296.02 o 21 3 1 3039.92 3267.37 465.13 o -20 4 1 108.45 104.73 91.51 o -18 4 1 32.21 -70.43 74.43 o -16 4 1 983.10 907.97 123.99 o -14 4 1 8.61 22.63 67.10 o -12 4 1 4668.59 4267.58 232.77 o -10 4 1 33.55 62.43 23.31 o -8 4 1 6222.81 5976.58 148.18 o -6 4 1 111.84 111.73 25.92 o -4 4 1 35.93 26.72 17.69 o -2 4 1 7073.99 7518.54 156.79 o 0 4 1 5332.07 5684.75 174.65 o 2 4 1 23147.64 24819.60 315.44 o 4 4 1 628.82 480.08 36.48 o 6 4 1 768.37 608.00 40.76 o 8 4 1 6093.62 5945.54 189.86 o 10 4 1 84.17 78.05 33.57 o 12 4 1 2534.56 2348.43 118.40 o 14 4 1 77.45 -0.50 44.15 o 16 4 1 232.08 224.18 59.61 o 18 4 1 21.58 30.49 124.51 o 20 4 1 2.07 126.55 122.12 o -19 5 1 4706.16 4981.82 380.81 o -17 5 1 14460.05 16196.86 525.52 o -15 5 1 13133.55 13355.08 450.49 o -13 5 1 14828.94 15219.61 561.42 o -11 5 1 22651.97 23093.09 434.87 o -9 5 1 23154.28 22944.81 375.68 o -7 5 1 17187.55 16576.98 304.56 o -5 5 1 51851.61 50632.92 587.27 o -3 5 1 101992.65 101305.48 841.98 o -1 5 1 70135.73 66816.84 948.48 o 1 5 1 47517.55 49031.61 707.01 o 3 5 1 59972.99 57785.47 607.12 o 5 5 1 37113.88 36394.21 408.98 o 7 5 1 7784.42 7299.41 167.31 o 9 5 1 10049.31 10135.55 265.34 o 11 5 1 16543.91 16922.62 387.32 o 13 5 1 7541.66 7187.19 222.70 o 15 5 1 8405.23 8539.94 300.83 o 17 5 1 10425.57 11491.03 522.48 o 19 5 1 4671.64 4536.90 522.68 o -18 6 1 12.38 -77.47 83.61 o -16 6 1 27.91 43.93 107.43 o -14 6 1 1175.71 930.52 123.36 o -12 6 1 1306.66 1116.27 116.54 o -10 6 1 548.36 524.02 79.34 o -8 6 1 613.16 484.19 59.10 o -6 6 1 2930.11 2727.53 116.12 o -4 6 1 5854.33 5903.45 170.10 o -2 6 1 2773.79 2870.32 131.07 o 0 6 1 601.32 621.77 55.19 o 2 6 1 19.56 25.87 21.55 o 4 6 1 85.00 138.66 32.60 o 6 6 1 23.17 96.67 25.13 o 8 6 1 327.55 252.02 50.99 o 10 6 1 1409.49 1247.96 100.31 o 12 6 1 2039.53 2081.45 207.04 o 14 6 1 495.98 466.24 75.38 o 16 6 1 84.39 62.36 76.28 o 18 6 1 260.61 351.39 174.14 o -17 7 1 5524.05 5053.73 311.34 o -15 7 1 4135.32 3992.34 265.01 o -13 7 1 4191.82 3670.02 238.38 o -11 7 1 28869.45 30449.86 646.61 o -9 7 1 39053.46 40374.49 636.46 o -7 7 1 19903.80 20058.96 356.36 o -5 7 1 28582.40 29561.25 439.90 o -3 7 1 38736.36 39398.67 576.48 o -1 7 1 6915.09 6714.20 221.44 o 1 7 1 13732.64 13281.32 233.24 o 3 7 1 36478.29 36134.58 520.06 o 5 7 1 25611.62 25426.82 437.97 o 7 7 1 15083.71 14517.44 275.85 o 9 7 1 28622.71 29314.18 508.99 o 11 7 1 16697.31 16528.56 429.41 o 13 7 1 4453.61 3983.66 179.68 o 15 7 1 2013.98 1716.43 188.61 o 17 7 1 3027.13 3234.28 308.25 o -18 8 1 328.02 -8.77 144.21 o -16 8 1 146.17 42.03 80.87 o -14 8 1 434.02 254.98 75.98 o -12 8 1 68.92 36.36 59.87 o -10 8 1 947.11 829.09 100.60 o -8 8 1 412.72 282.15 65.91 o -6 8 1 932.95 691.75 69.10 o -4 8 1 1027.98 688.91 79.59 o -2 8 1 2766.20 2675.72 163.75 o 0 8 1 1812.65 1734.99 121.94 o 2 8 1 2629.08 2615.49 146.09 o 4 8 1 4669.85 4640.74 195.03 o 6 8 1 6387.92 6264.40 254.92 o 8 8 1 97.13 33.08 52.13 o 10 8 1 83.54 44.14 52.10 o 12 8 1 40.20 55.77 45.92 o 14 8 1 106.74 248.15 114.15 o 16 8 1 244.69 106.51 168.45 o 18 8 1 70.62 266.82 147.36 o -15 9 1 6497.02 6979.94 376.11 o -13 9 1 7524.66 7915.24 456.56 o -11 9 1 5330.51 4935.00 242.12 o -9 9 1 6211.89 5868.15 257.96 o -7 9 1 9800.59 8782.67 357.32 o -5 9 1 15070.50 14351.34 373.88 o -3 9 1 22183.37 21225.21 635.61 o -1 9 1 36608.65 36266.71 625.14 o 1 9 1 22370.34 22162.74 471.53 o 3 9 1 21405.04 21560.30 461.66 o 5 9 1 14863.17 14767.28 379.36 o 7 9 1 8716.12 9062.38 367.37 o 9 9 1 4921.62 4311.13 260.18 o 11 9 1 8112.61 8869.20 387.88 o 13 9 1 6297.45 6141.91 422.69 o 15 9 1 5740.63 6208.67 583.92 o 17 9 1 5239.32 5717.33 633.03 o -14 10 1 81.81 20.54 84.84 o -12 10 1 1343.16 1478.51 187.81 o -10 10 1 121.58 148.94 66.88 o -8 10 1 1159.51 1086.53 141.05 o -6 10 1 130.59 134.68 72.49 o -4 10 1 665.27 577.51 77.41 o -2 10 1 3166.27 2915.87 178.57 o 0 10 1 624.57 629.73 92.36 o 2 10 1 802.61 544.32 91.68 o 4 10 1 365.54 419.02 81.02 o 6 10 1 355.27 402.01 97.15 o 8 10 1 3.45 26.91 67.62 o 10 10 1 264.77 403.69 143.40 o 12 10 1 1765.13 1689.74 160.74 o 14 10 1 107.12 52.79 93.90 o -13 11 1 3712.62 3649.24 345.74 o -11 11 1 4732.96 3924.42 371.73 o -9 11 1 6724.45 6900.67 358.81 o -7 11 1 11517.16 11514.50 457.47 o -5 11 1 7852.28 6717.14 407.50 o -3 11 1 5177.73 4781.87 240.59 o -1 11 1 6198.63 5617.88 271.85 o 1 11 1 8865.60 8965.21 327.93 o 3 11 1 5963.48 5489.11 258.05 o 5 11 1 8352.59 8832.45 397.16 o 7 11 1 11838.65 12605.78 486.66 o 9 11 1 9167.67 9651.60 429.58 o 11 11 1 3846.52 3894.79 285.28 o 13 11 1 3892.85 4420.21 386.23 o -12 12 1 17.45 -192.92 192.92 o -10 12 1 22.80 163.97 79.32 o -8 12 1 15.14 58.75 73.71 o -6 12 1 16.22 -87.53 87.53 o -4 12 1 45.46 -0.52 83.63 o -2 12 1 5.80 43.85 59.43 o 0 12 1 391.66 471.62 89.78 o 2 12 1 634.07 395.10 89.99 o 4 12 1 423.41 532.82 115.83 o 6 12 1 793.05 842.22 141.26 o 8 12 1 59.97 131.18 110.18 o 10 12 1 0.60 0.27 102.67 o 12 12 1 1.25 51.35 145.47 o -9 13 1 1905.76 1879.00 362.06 o -7 13 1 3401.21 3018.66 448.43 o -5 13 1 3461.31 2747.17 242.75 o -3 13 1 2252.51 2179.00 215.53 o -1 13 1 6156.19 6368.38 308.82 o 1 13 1 6450.88 6245.22 306.08 o 3 13 1 3184.96 3051.77 258.82 o 5 13 1 2883.01 2663.57 249.59 o 7 13 1 4860.46 4739.50 381.75 o 9 13 1 2023.85 1752.61 344.64 o -2 14 1 39.23 -122.46 122.46 o 0 14 1 88.33 31.09 112.08 o 2 14 1 116.55 162.85 143.92 o -20 0 2 10736.61 12296.67 842.82 o -18 0 2 9798.89 9252.02 682.11 o -16 0 2 12364.22 13154.67 760.88 o -14 0 2 39959.63 42164.03 847.24 o -12 0 2 19982.36 19874.00 630.67 o -10 0 2 11158.92 10268.69 332.02 o -8 0 2 41647.46 42836.27 698.38 o -6 0 2 84916.58 80869.81 985.34 o -4 0 2 7979.23 8011.37 208.67 o 2 0 2 118890.68 121202.98 1625.75 o 4 0 2 10477.28 10695.83 242.52 o 6 0 2 30778.90 32332.47 572.18 o 8 0 2 5927.04 5641.47 233.55 o 10 0 2 12457.78 12130.17 281.44 o 12 0 2 10411.76 10456.44 281.96 o 14 0 2 32984.03 34093.19 834.01 o 16 0 2 11584.50 11919.28 608.68 o 18 0 2 5497.46 5905.11 389.13 o 20 0 2 5073.45 5950.11 551.96 o -21 1 2 109.29 -27.88 96.32 o -19 1 2 331.84 344.18 105.80 o -17 1 2 8.83 -49.28 80.00 o -15 1 2 2318.16 2112.42 158.10 o -13 1 2 217.57 188.32 45.28 o -11 1 2 506.35 425.82 55.39 o -9 1 2 0.00 39.42 48.15 o -7 1 2 31.82 26.99 13.50 o -5 1 2 7004.38 7040.44 95.33 o -3 1 2 358.20 465.68 26.32 o 3 1 2 235.62 283.98 23.46 o 5 1 2 29849.75 32456.36 424.57 o 7 1 2 122.76 130.50 19.21 o 9 1 2 1333.46 1220.22 60.44 o 11 1 2 4833.30 4356.12 116.35 o 13 1 2 371.46 296.31 42.80 o 15 1 2 530.80 208.92 67.34 o 17 1 2 56.36 26.93 54.03 o 19 1 2 488.01 351.73 119.55 o 21 1 2 234.52 108.02 154.14 o -20 2 2 5423.00 5975.05 421.55 o -18 2 2 4257.23 4234.37 332.93 o -16 2 2 8519.91 7789.45 321.80 o -14 2 2 17558.16 17704.92 461.89 o -12 2 2 42770.54 42927.71 576.78 o -10 2 2 33376.21 32652.68 376.23 o -8 2 2 67056.74 68619.81 816.21 o -6 2 2 72070.70 74881.17 659.35 o -4 2 2 65226.98 67513.48 525.60 o -2 2 2 5124.80 5773.53 120.06 o 0 2 2 40346.22 40687.65 359.23 o 2 2 2 11487.28 13112.00 162.27 o 4 2 2 15350.63 15825.00 217.58 o 6 2 2 34288.33 33502.53 359.91 o 8 2 2 72090.05 72956.55 814.11 o 10 2 2 9077.97 9049.79 209.79 o 12 2 2 11537.31 11447.76 263.62 o 14 2 2 7367.88 7218.84 224.63 o 16 2 2 5488.87 5272.32 331.39 o 18 2 2 2061.75 1680.39 173.86 o 20 2 2 5998.27 6811.13 612.28 o -21 3 2 561.70 620.47 225.39 o -19 3 2 332.72 291.25 131.03 o -17 3 2 0.60 70.84 64.93 o -15 3 2 4.62 -25.62 51.18 o -13 3 2 1684.68 1494.82 134.93 o -11 3 2 7473.08 7343.45 174.01 o -9 3 2 3460.07 3354.18 110.19 o -7 3 2 151.28 172.41 29.72 o -5 3 2 1972.89 2162.22 77.34 o -3 3 2 690.69 797.62 47.18 o -1 3 2 9631.27 9737.28 217.06 o 1 3 2 20680.19 21385.50 370.90 o 3 3 2 7770.30 8408.16 150.00 o 5 3 2 1174.99 1048.91 51.40 o 7 3 2 145.68 155.17 27.03 o 9 3 2 1047.00 922.24 61.25 o 11 3 2 6135.41 5945.00 165.31 o 13 3 2 1709.49 1649.07 94.28 o 15 3 2 22.73 26.39 52.04 o 17 3 2 478.63 402.28 88.40 o 19 3 2 445.82 358.25 120.98 o 21 3 2 74.66 -122.06 122.06 o -20 4 2 3624.45 3818.88 352.51 o -18 4 2 11379.43 12216.70 577.25 o -16 4 2 12862.72 13064.42 455.19 o -14 4 2 15324.78 15788.74 595.72 o -12 4 2 14025.53 14493.69 525.72 o -10 4 2 31494.64 32806.46 564.28 o -8 4 2 16137.50 16269.54 365.30 o 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