data_2241098 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 16.0535 _cell_length_b 16.0535 _cell_length_c 61.7898 _exptl_crystal_F_000 6306.00 _reflns_d_resolution_high 0.7600 _cod_data_source_file nr2061Isup2.hkl _cod_data_source_block I _shelx_title ' (C21 H27 N2)3(Co Br4)(Br), 6 CHCl3 in R3c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1120.85 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' 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 1 -80 1656.91 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1694.12 2025.89 1719.86 o -3 3 -72 4703.07 5314.08 3213.19 o 0 3 -72 5545.55 1637.99 2965.36 o -2 4 -72 1181.27 1101.28 1834.49 o -4 5 -72 1384.32 1510.84 2053.36 o -1 5 -72 3730.07 1806.60 2099.86 o -6 6 -72 2962.62 3777.04 3379.67 o -3 6 -72 286.82 -295.91 1828.53 o 0 6 -72 3002.83 1574.65 2976.68 o -5 7 -72 419.99 59.01 1906.40 o -2 7 -72 502.64 184.01 2039.48 o -7 8 -72 962.42 1018.25 2010.83 o -4 8 -72 347.99 992.88 2056.52 o -1 8 -72 327.62 -486.77 2010.17 o -6 9 -72 2960.46 3321.68 2480.55 o -3 9 -72 1225.29 2443.17 2342.66 o -2 3 -71 48.80 90.57 1581.36 o -1 4 -71 149.93 18.07 1790.81 o -3 5 -71 31.77 -187.18 1662.72 o -5 6 -71 690.26 493.58 1922.50 o -2 6 -71 59.79 -149.60 1904.03 o -4 7 -71 90.32 270.36 2130.69 o -1 7 -71 96.37 814.06 1969.17 o -6 8 -71 379.66 1178.25 2430.24 o -3 8 -71 354.60 173.77 1997.75 o -8 9 -71 321.44 48.17 1896.64 o -5 9 -71 29.96 -75.97 2159.02 o -2 9 -71 115.46 -80.41 1990.65 o -7 10 -71 187.21 255.09 2046.96 o -4 10 -71 52.59 -299.75 1945.30 o 0 1 -70 614.70 708.00 2124.09 o -2 2 -70 1141.85 271.91 2248.10 o -1 3 -70 4290.25 1329.58 1756.55 o -3 4 -70 723.79 1462.19 1840.14 o 0 4 -70 2949.82 2549.21 2867.07 o -5 5 -70 833.65 556.85 2545.73 o -2 5 -70 2247.40 1329.31 1941.39 o -4 6 -70 1178.43 -539.44 1684.67 o -1 6 -70 1248.11 890.62 1923.39 o -6 7 -70 1083.40 538.37 1910.62 o -3 7 -70 559.69 177.23 1894.24 o 0 7 -70 1299.56 408.08 2797.47 o -8 8 -70 4607.62 3312.57 2804.03 o -5 8 -70 3966.80 5683.09 2582.52 o -2 8 -70 41.33 -526.51 1780.91 o -7 9 -70 565.16 605.58 2070.99 o -4 9 -70 68.20 901.65 2053.16 o -1 9 -70 814.40 959.64 2098.12 o -6 10 -70 634.76 418.73 2357.88 o -3 10 -70 480.16 -1508.26 2032.71 o -1 2 -69 95.00 489.47 1612.83 o -2 4 -69 250.40 -231.33 1783.68 o -4 5 -69 350.84 706.12 1759.04 o -1 5 -69 64.16 -407.70 1701.04 o -3 6 -69 262.33 347.91 1794.10 o -5 7 -69 604.50 -331.72 1789.57 o -2 7 -69 1418.90 1337.33 1955.65 o -7 8 -69 312.68 504.48 1595.40 o -4 8 -69 87.83 -744.82 1774.76 o -1 8 -69 328.00 2827.64 2084.70 o -6 9 -69 256.23 1391.76 2270.54 o -3 9 -69 316.98 -381.92 1814.30 o -8 10 -69 326.05 -541.39 1760.38 o -5 10 -69 112.99 1139.66 2395.30 o -2 10 -69 88.46 162.24 2012.06 o -7 11 -69 202.55 -491.69 2133.81 o -4 11 -69 856.35 927.87 2190.03 o -1 1 -68 765.46 421.36 2017.64 o 0 2 -68 3243.16 3653.17 2912.01 o -2 3 -68 64.61 -365.43 1489.85 o -4 4 -68 2712.19 3070.10 2908.54 o -1 4 -68 1153.04 1942.79 1911.70 o -3 5 -68 944.15 869.41 2094.11 o 0 5 -68 2187.15 1957.00 2732.59 o -5 6 -68 463.02 1123.36 1822.19 o -2 6 -68 153.03 -22.47 1706.97 o -7 7 -68 616.57 929.25 2206.01 o -4 7 -68 10.61 465.71 2045.36 o -1 7 -68 573.98 -601.29 1704.80 o -6 8 -68 100.72 227.92 1659.98 o -3 8 -68 65.87 579.42 1816.43 o 0 8 -68 52.70 -1421.63 2465.19 o -8 9 -68 1336.69 1844.21 1829.08 o -5 9 -68 1797.62 2410.25 2327.87 o -2 9 -68 172.70 2016.96 2033.04 o -10 10 -68 313.40 2325.53 4303.54 o -7 10 -68 1009.91 1820.44 2160.63 o -4 10 -68 114.25 -253.06 1895.74 o -1 10 -68 22.44 -178.69 2011.54 o -6 11 -68 132.71 62.85 2119.51 o -3 11 -68 771.92 1465.68 2258.57 o -1 3 -67 1199.11 555.86 1859.37 o -3 4 -67 888.88 1598.22 1823.89 o -2 5 -67 713.45 892.68 1838.44 o -4 6 -67 407.51 156.84 1954.47 o -1 6 -67 244.87 -563.03 1554.46 o -6 7 -67 320.34 624.81 1786.53 o -3 7 -67 481.74 554.01 1829.88 o -5 8 -67 347.47 767.29 1690.72 o -2 8 -67 2894.44 3641.57 2139.72 o -7 9 -67 842.97 1905.58 1832.89 o -4 9 -67 42.51 -115.27 1866.73 o -1 9 -67 540.47 38.33 1798.82 o -9 10 -67 540.78 286.21 1714.67 o -6 10 -67 356.52 -1289.52 1969.54 o -3 10 -67 451.82 -154.78 1941.27 o -8 11 -67 728.49 159.58 1760.39 o -5 11 -67 316.08 908.33 2201.95 o -2 11 -67 1799.47 2614.42 2318.46 o 0 0 -66 3650.80 5516.92 4255.38 o -1 2 -66 38.46 457.68 1546.85 o -3 3 -66 3400.69 2027.02 2660.19 o 0 3 -66 3218.70 3958.58 3565.39 o -2 4 -66 1569.33 117.77 1607.30 o -4 5 -66 2049.55 1422.59 2224.13 o -1 5 -66 2967.98 1898.32 1870.85 o -6 6 -66 109.78 -86.36 2252.12 o -3 6 -66 87.11 52.33 2002.84 o 0 6 -66 840.33 1368.45 2511.39 o -5 7 -66 212.98 579.25 1801.12 o -2 7 -66 386.01 509.15 1726.92 o -7 8 -66 3084.92 3433.54 1510.74 o -4 8 -66 359.59 352.24 1937.10 o -1 8 -66 1796.71 1621.73 1926.93 o -9 9 -66 3380.60 4978.98 2764.91 o -6 9 -66 58.81 1476.86 1965.50 o -3 9 -66 173.92 -106.22 1781.80 o 0 9 -66 1001.52 3403.65 3173.84 o -8 10 -66 83.79 985.72 1764.36 o -5 10 -66 76.47 -724.90 2054.42 o -2 10 -66 621.19 523.92 1864.20 o -10 11 -66 676.53 -1148.44 1560.13 o -7 11 -66 848.47 1643.12 2003.43 o -4 11 -66 925.25 594.76 2094.33 o -1 11 -66 303.40 515.77 1814.00 o -6 12 -66 1397.70 1600.74 2370.78 o -2 3 -65 64.47 -656.85 1569.03 o -1 4 -65 2806.80 2681.07 1943.67 o -3 5 -65 87.84 794.57 1912.12 o -5 6 -65 1014.85 1956.87 1823.49 o -2 6 -65 1799.57 2060.94 1880.04 o -4 7 -65 39.84 -696.20 1802.44 o -1 7 -65 2240.97 2807.84 1960.83 o -6 8 -65 1418.27 1638.77 1498.45 o -3 8 -65 879.13 1169.34 1831.17 o -8 9 -65 800.76 1553.94 1434.49 o -5 9 -65 25.09 787.69 1920.60 o -2 9 -65 1846.70 2042.88 1885.56 o 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