data_2019574 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 15.4137 _cell_length_b 15.4137 _cell_length_c 27.2718 _exptl_crystal_F_000 2262.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file em3067IIsup3.hkl _[local]_cod_data_source_block II _shelx_title ' febt122 in R32' _shelx_refln_list_code 4 _shelx_f_calc_maximum 445.94 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' '-x, -x+y, -z' 'x-y, -y, -z' '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+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '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+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' 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 0 154401.28 139663.64 2391.24 o -1 2 0 154406.59 141274.12 1725.88 o 2 2 0 2586.78 2647.16 71.17 o 0 3 0 23777.36 24013.15 112.26 o 3 3 0 5775.33 5844.82 229.18 o -2 4 0 2567.96 2656.92 70.70 o 1 4 0 3864.51 4191.41 44.06 o 4 4 0 7884.33 7891.92 68.36 o -1 5 0 3858.17 4144.17 45.61 o 2 5 0 13618.60 13839.30 67.35 o 5 5 0 1856.46 1639.72 51.95 o -3 6 0 5795.82 5762.59 79.75 o 0 6 0 19149.31 18782.48 198.34 o 3 6 0 7786.02 7417.07 63.95 o 6 6 0 8089.97 7658.03 150.00 o -2 7 0 13610.26 14004.63 96.52 o 1 7 0 22971.32 23529.80 166.30 o 4 7 0 6656.22 6456.84 65.26 o 7 7 0 658.25 675.63 55.04 o -4 8 0 7881.10 7843.47 120.69 o -1 8 0 22987.91 23661.34 215.13 o 2 8 0 16862.28 16557.17 120.02 o 5 8 0 1737.20 1710.87 43.17 o 8 8 0 976.03 917.73 58.47 o -3 9 0 7782.97 7415.16 53.34 o 0 9 0 15997.70 16026.79 133.99 o 3 9 0 7702.53 7565.06 85.82 o 6 9 0 2123.57 2229.45 49.43 o 9 9 0 2647.94 2851.81 86.24 o -5 10 0 1853.00 1660.67 52.41 o -2 10 0 16832.67 16412.38 170.97 o 1 10 0 18466.51 18127.95 151.82 o 4 10 0 1920.28 1925.65 42.57 o 7 10 0 1346.70 1365.91 45.09 o -4 11 0 6650.65 6327.40 57.44 o -1 11 0 18463.86 18129.16 132.42 o 2 11 0 3132.16 3144.25 43.33 o 5 11 0 1014.16 987.49 43.25 o 8 11 0 1519.40 1528.63 54.05 o -6 12 0 8118.17 7815.01 66.81 o -3 12 0 7700.50 7503.62 55.89 o 0 12 0 4403.86 4347.76 52.41 o 3 12 0 1726.70 1730.07 41.36 o 6 12 0 1013.70 1106.75 48.17 o -5 13 0 1741.11 1683.03 40.04 o -2 13 0 3139.03 3109.75 41.07 o 1 13 0 2437.34 2432.30 44.02 o 4 13 0 931.86 887.36 43.98 o -7 14 0 659.21 661.03 55.36 o -4 14 0 1923.79 1913.08 40.96 o -1 14 0 2432.28 2420.74 42.69 o 2 14 0 1100.22 1088.84 44.53 o -6 15 0 2125.12 2279.80 41.88 o -3 15 0 1719.34 1663.44 41.93 o 0 15 0 196.26 183.50 44.50 o 3 15 0 911.05 896.35 51.52 o -8 16 0 981.21 888.41 58.82 o -5 16 0 1011.80 1035.76 43.26 o -2 16 0 1092.82 1070.75 46.11 o 1 16 0 673.65 664.40 49.04 o -7 17 0 1346.93 1306.80 45.34 o -4 17 0 930.30 877.82 43.28 o -1 17 0 669.18 648.24 44.91 o -9 18 0 2648.38 2764.55 67.01 o -6 18 0 1015.96 1147.75 46.11 o -3 18 0 906.52 918.34 49.51 o -8 19 0 1520.21 1530.73 49.51 o -1 1 1 10693.05 11477.52 230.93 o -3 2 1 9292.21 9255.21 67.58 o 0 2 1 9445.32 11120.77 76.54 o -5 3 1 4819.21 5004.89 47.76 o -2 3 1 9305.99 9474.40 66.80 o 1 3 1 5190.45 5446.07 52.97 o -7 4 1 935.73 1051.85 38.07 o -4 4 1 2126.62 1956.06 44.15 o -1 4 1 5206.83 5492.07 53.72 o 2 4 1 895.14 1161.39 48.62 o -9 5 1 7350.95 7423.49 80.43 o -6 5 1 1094.29 1067.07 38.51 o -3 5 1 4806.73 5038.02 48.82 o 0 5 1 3201.70 3604.42 41.82 o 3 5 1 4413.27 4427.70 53.36 o -11 6 1 1741.75 1843.18 38.69 o -8 6 1 2790.00 2653.28 40.84 o -5 6 1 1089.28 1121.21 74.93 o -2 6 1 896.30 1177.25 37.44 o 1 6 1 416.43 414.90 39.82 o 4 6 1 2088.76 2270.13 38.43 o -13 7 1 282.17 346.63 38.36 o -10 7 1 3158.41 3434.41 40.34 o -7 7 1 1678.35 1599.04 36.28 o -4 7 1 941.76 1032.74 37.61 o -1 7 1 420.09 411.77 35.11 o 2 7 1 3726.56 3695.60 44.91 o 5 7 1 252.95 352.93 37.81 o -15 8 1 163.28 197.83 39.77 o -12 8 1 2859.42 2793.79 43.86 o -9 8 1 84.62 71.33 34.26 o -6 8 1 2791.47 2649.34 42.61 o -3 8 1 4422.31 4465.49 55.10 o 0 8 1 5633.61 5678.86 52.20 o 3 8 1 40.85 74.09 40.03 o 6 8 1 513.49 482.55 43.09 o -17 9 1 214.03 216.78 45.81 o -14 9 1 368.71 373.49 40.75 o -11 9 1 1620.63 1574.27 40.25 o -8 9 1 84.91 96.50 36.65 o -5 9 1 7335.50 7375.85 78.27 o -2 9 1 3728.23 3680.43 51.38 o 1 9 1 10314.73 10396.62 188.65 o 4 9 1 992.01 933.27 39.24 o 7 9 1 13.89 7.14 46.57 o -19 10 1 187.39 160.83 56.74 o -16 10 1 181.27 188.68 42.59 o -13 10 1 838.40 812.28 39.62 o -10 10 1 337.42 230.27 37.68 o -7 10 1 3149.14 3517.49 44.33 o -4 10 1 2095.36 2259.61 38.00 o -1 10 1 10317.41 10464.33 123.09 o 2 10 1 1316.23 1345.36 38.77 o 5 10 1 357.58 358.90 40.65 o 8 10 1 26.25 15.96 52.54 o -18 11 1 55.58 87.80 49.25 o -15 11 1 218.17 239.76 42.46 o -12 11 1 1130.29 1139.99 40.85 o -9 11 1 1616.99 1586.94 39.09 o -6 11 1 1735.71 1830.19 37.37 o -3 11 1 41.91 48.45 36.07 o 0 11 1 810.98 873.51 38.99 o 3 11 1 403.36 367.73 37.63 o 6 11 1 223.62 294.42 44.62 o -17 12 1 567.18 590.46 45.42 o -14 12 1 147.37 143.25 41.35 o -11 12 1 1131.46 1136.91 39.10 o -8 12 1 2852.67 2787.75 42.81 o -5 12 1 255.44 307.22 37.02 o -2 12 1 1317.95 1333.74 38.76 o 1 12 1 149.81 84.12 37.93 o 4 12 1 205.72 228.99 42.83 o 7 12 1 77.42 54.72 48.39 o -16 13 1 122.13 183.18 45.81 o -13 13 1 9.41 36.08 40.10 o -10 13 1 839.80 833.85 38.17 o -7 13 1 284.67 319.37 37.98 o -4 13 1 995.57 973.10 39.03 o -1 13 1 150.49 143.88 39.42 o 2 13 1 1397.64 1427.59 44.91 o 5 13 1 104.56 141.82 49.85 o -18 14 1 441.56 442.32 49.81 o -15 14 1 89.19 66.79 44.20 o -12 14 1 148.33 144.10 40.37 o -9 14 1 367.69 344.71 38.28 o -6 14 1 515.85 443.77 38.44 o -3 14 1 403.65 374.16 37.87 o 0 14 1 429.54 437.90 42.46 o 3 14 1 349.82 416.92 48.47 o -17 15 1 22.47 33.65 49.65 o -14 15 1 88.16 71.34 43.31 o -11 15 1 216.47 238.94 40.65 o -8 15 1 164.22 222.25 41.71 o -5 15 1 358.08 433.39 40.45 o -2 15 1 1398.94 1419.45 43.41 o 1 15 1 167.27 228.73 46.54 o -16 16 1 223.62 247.95 47.91 o -13 16 1 122.45 135.90 43.43 o -10 16 1 180.81 179.96 40.10 o -7 16 1 13.55 31.80 37.64 o -4 16 1 204.89 215.54 42.78 o -1 16 1 168.53 162.96 46.72 o -15 17 1 22.31 26.34 47.16 o -12 17 1 569.18 604.22 44.05 o -9 17 1 213.47 204.48 46.55 o -6 17 1 222.71 305.75 41.95 o -3 17 1 349.57 334.03 47.19 o -14 18 1 443.01 410.45 50.39 o -11 18 1 55.96 97.17 43.92 o -8 18 1 26.32 38.38 45.27 o -5 18 1 103.64 132.99 45.39 o -10 19 1 186.60 185.26 41.20 o -7 19 1 76.68 97.44 48.18 o 0 1 2 52015.30 56742.54 619.08 o -2 2 2 22653.30 23372.86 208.09 o 1 2 2 26985.64 26894.73 167.94 o -4 3 2 2919.48 2925.56 47.37 o -1 3 2 26911.84 26880.13 177.66 o 2 3 2 21579.19 21690.32 125.35 o -6 4 2 5024.44 5082.34 54.75 o -3 4 2 2930.23 3004.90 52.94 o 0 4 2 23066.60 23526.46 126.64 o 3 4 2 22944.49 22709.69 151.66 o -8 5 2 15193.49 14844.20 120.08 o -5 5 2 11902.53 13664.44 110.72 o -2 5 2 21630.38 21907.29 193.31 o 1 5 2 6754.42 7712.42 52.99 o 4 5 2 1156.15 1164.75 36.79 o -10 6 2 4422.45 3954.51 41.17 o -7 6 2 3804.32 3719.66 40.44 o -4 6 2 4997.10 5129.51 45.07 o -1 6 2 6789.78 7754.73 43.44 o 2 6 2 6330.80 6237.84 48.13 o 5 6 2 158.25 189.41 34.80 o -12 7 2 1038.28 1038.02 37.89 o -9 7 2 13689.01 14213.04 113.65 o -6 7 2 3780.25 3713.03 42.79 o -3 7 2 22944.66 22956.83 200.39 o 0 7 2 10995.24 10787.75 123.35 o 3 7 2 3242.63 2920.00 43.32 o 6 7 2 466.48 435.53 38.40 o -14 8 2 349.76 331.45 39.04 o -11 8 2 5235.71 5197.09 70.91 o -8 8 2 284.94 256.32 36.33 o -5 8 2 15183.82 15005.54 148.04 o -2 8 2 6353.59 6226.25 51.54 o 1 8 2 8223.76 8434.20 102.13 o 4 8 2 1269.83 1282.81 43.34 o 7 8 2 1721.34 1725.13 47.23 o -16 9 2 2025.62 1928.00 42.32 o -13 9 2 180.37 163.11 39.16 o -10 9 2 2380.59 2232.44 47.60 o -7 9 2 13715.45 14398.89 114.53 o -4 9 2 1146.67 1166.95 38.27 o -1 9 2 8244.97 8361.56 48.41 o 2 9 2 3131.97 3221.97 40.71 o 5 9 2 965.12 971.55 44.16 o 8 9 2 1150.74 1144.00 49.92 o -18 10 2 1008.95 1079.39 55.35 o -15 10 2 2365.17 2426.79 44.44 o -12 10 2 1050.97 1075.96 40.15 o -9 10 2 2381.81 2243.56 38.47 o -6 10 2 4427.40 4028.00 40.29 o -3 10 2 3242.43 2916.44 35.72 o 0 10 2 4803.82 4660.65 42.18 o 3 10 2 574.64 587.18 38.61 o 6 10 2 901.70 953.06 49.51 o 9 10 2 871.31 879.99 54.90 o -17 11 2 598.52 552.19 43.51 o -14 11 2 1155.47 1109.13 41.78 o -11 11 2 36.44 54.40 38.09 o -8 11 2 5240.27 5272.29 45.47 o -5 11 2 161.64 187.99 36.01 o -2 11 2 3136.32 3182.50 40.54 o 1 11 2 1436.32 1522.96 39.45 o 4 11 2 714.42 682.21 40.49 o 7 11 2 301.60 392.18 48.08 o -19 12 2 42.66 76.18 51.93 o -16 12 2 100.48 77.97 42.80 o -13 12 2 900.02 894.23 41.13 o -10 12 2 1059.16 1078.10 39.29 o -7 12 2 1048.50 1007.29 37.83 o -4 12 2 1269.22 1298.76 34.90 o -1 12 2 1440.21 1442.06 38.98 o 2 12 2 13.96 40.50 40.78 o 5 12 2 457.45 436.23 48.04 o -18 13 2 68.29 113.25 48.14 o -15 13 2 995.94 1049.89 43.29 o -12 13 2 896.50 879.62 37.88 o -9 13 2 179.49 146.88 37.44 o -6 13 2 460.79 445.29 36.78 o -3 13 2 568.81 571.82 38.27 o 0 13 2 673.04 633.28 39.20 o 3 13 2 398.18 445.99 43.98 o -17 14 2 523.81 538.79 49.04 o -14 14 2 829.43 802.56 44.56 o -11 14 2 1146.76 1119.95 36.19 o -8 14 2 347.85 342.30 40.82 o -5 14 2 957.57 918.51 37.53 o -2 14 2 13.60 22.73 40.06 o 1 14 2 182.81 229.56 42.15 o 4 14 2 660.62 605.90 49.92 o -16 15 2 366.11 331.20 44.42 o -13 15 2 998.43 1019.72 44.08 o -10 15 2 2355.10 2357.66 39.24 o -7 15 2 1722.98 1778.83 42.81 o -4 15 2 714.14 730.42 40.03 o -1 15 2 183.21 232.07 42.10 o 2 15 2 315.87 414.35 49.31 o -15 16 2 365.59 384.77 47.17 o -12 16 2 98.29 107.75 39.56 o -9 16 2 2027.09 1935.78 45.94 o -6 16 2 903.56 924.88 41.07 o -3 16 2 399.34 486.53 43.95 o 0 16 2 212.91 282.59 48.54 o -14 17 2 525.04 502.71 46.61 o -11 17 2 594.46 565.51 43.96 o -8 17 2 1152.98 1183.44 40.61 o -5 17 2 460.50 505.64 45.24 o -2 17 2 313.45 361.35 45.36 o -13 18 2 68.38 110.69 47.05 o -10 18 2 1008.28 1016.39 46.72 o -7 18 2 300.21 368.69 44.64 o -4 18 2 662.94 671.76 47.18 o -12 19 2 43.41 63.73 48.02 o -9 19 2 869.59 895.01 50.48 o 0 0 3 101097.02 100453.32 9466.68 o 1 1 3 29160.74 30725.50 237.47 o -1 2 3 29173.32 30924.64 278.00 o 2 2 3 19852.89 19841.12 137.17 o -3 3 3 5901.18 6437.22 65.25 o 0 3 3 7500.21 7599.12 61.11 o 3 3 3 2874.19 3008.37 41.62 o -5 4 3 11775.37 11603.09 124.30 o -2 4 3 19869.93 19968.57 204.88 o 1 4 3 6179.42 5865.66 53.91 o 4 4 3 6052.76 5726.24 62.34 o -7 5 3 20197.59 20463.22 135.39 o -4 5 3 11760.63 11632.65 78.06 o -1 5 3 6138.35 5773.80 44.71 o 2 5 3 4794.22 4132.41 44.30 o 5 5 3 2441.74 2238.43 38.18 o -9 6 3 3283.69 2961.27 36.98 o -6 6 3 8693.50 8128.55 54.82 o -3 6 3 2900.24 3014.31 45.23 o 0 6 3 627.90 636.62 37.97 o 3 6 3 1936.27 1910.08 39.48 o 6 6 3 2740.83 2616.94 39.52 o -11 7 3 3991.23 3768.29 43.76 o -8 7 3 6852.44 6330.98 44.31 o -5 7 3 20204.77 20540.96 174.65 o -2 7 3 4809.46 4111.12 37.56 o 1 7 3 12179.28 11658.99 120.49 o 4 7 3 1948.00 1857.57 42.74 o 7 7 3 965.82 974.03 39.66 o -13 8 3 1771.58 1930.55 37.67 o -10 8 3 8002.00 7927.16 77.47 o -7 8 3 6859.27 6428.04 46.67 o -4 8 3 6065.77 5864.46 45.73 o -1 8 3 12166.52 11635.33 157.02 o 2 8 3 5950.62 5561.74 46.98 o 5 8 3 2067.78 2064.46 45.33 o 8 8 3 730.93 818.27 47.31 o -15 9 3 451.79 481.57 39.38 o -12 9 3 4696.04 4567.06 45.08 o -9 9 3 10123.00 9790.66 101.66 o -6 9 3 3274.70 2981.66 40.76 o -3 9 3 1921.43 1976.36 35.66 o 0 9 3 15716.34 16693.74 147.82 o 3 9 3 1598.21 1565.47 44.76 o 6 9 3 1002.69 968.78 46.68 o 9 9 3 661.41 596.24 49.03 o -17 10 3 733.08 787.55 46.83 o -14 10 3 408.25 398.86 40.69 o -11 10 3 4065.33 4109.08 43.24 o -8 10 3 7988.47 7883.23 64.77 o -5 10 3 2436.62 2235.13 39.75 o -2 10 3 5963.81 5613.53 41.44 o 1 10 3 7065.47 6844.88 48.71 o 4 10 3 1111.84 1051.56 39.88 o 7 10 3 985.27 1040.87 51.44 o -19 11 3 337.39 339.68 58.97 o -16 11 3 432.68 443.24 44.14 o -13 11 3 1840.07 1939.15 42.95 o -10 11 3 4062.24 4081.25 41.42 o -7 11 3 3968.61 3870.98 54.82 o -4 11 3 1947.44 1867.96 36.51 o -1 11 3 7067.57 6915.79 94.94 o 2 11 3 1188.50 1178.08 41.03 o 5 11 3 1458.75 1537.41 45.03 o 8 11 3 727.24 746.82 50.88 o -18 12 3 283.65 307.25 49.55 o -15 12 3 679.56 725.92 41.68 o -12 12 3 73.81 79.51 38.36 o -9 12 3 4699.87 4593.35 59.51 o -6 12 3 2743.98 2677.10 39.72 o -3 12 3 1587.50 1563.61 39.25 o 0 12 3 20.64 27.58 37.20 o 3 12 3 2106.53 2151.84 45.13 o 6 12 3 1396.00 1428.67 49.78 o -17 13 3 906.08 886.84 48.28 o -14 13 3 923.74 878.51 41.21 o -11 13 3 1853.56 1957.19 40.25 o -8 13 3 1780.72 1924.01 44.93 o -5 13 3 2064.92 2087.03 37.65 o -2 13 3 1179.66 1194.95 39.52 o 1 13 3 1309.31 1344.09 41.78 o 4 13 3 1024.77 1084.37 47.20 o -16 14 3 1303.27 1330.27 48.47 o -13 14 3 921.15 963.61 43.24 o -10 14 3 414.31 419.46 39.47 o -7 14 3 972.52 945.90 39.45 o -4 14 3 1106.29 1033.62 40.10 o -1 14 3 1316.77 1411.19 43.23 o 2 14 3 441.02 398.86 46.26 o -15 15 3 1039.99 1213.09 45.00 o -12 15 3 679.70 745.12 42.18 o -9 15 3 453.70 444.88 44.83 o -6 15 3 1002.86 981.39 38.39 o -3 15 3 2105.29 2064.44 44.33 o 0 15 3 31.03 21.71 43.86 o -17 16 3 917.68 1012.65 51.19 o -14 16 3 1301.17 1286.03 44.13 o -11 16 3 428.07 445.51 41.45 o -8 16 3 733.09 821.94 43.62 o -5 16 3 1457.33 1486.11 43.43 o -2 16 3 444.47 407.94 44.41 o 1 16 3 24.63 54.33 46.78 o -16 17 3 914.70 978.50 47.97 o -13 17 3 908.82 925.84 44.92 o -10 17 3 732.07 731.44 46.58 o -7 17 3 986.53 1034.03 40.79 o -4 17 3 1025.94 1064.47 47.13 o -1 17 3 24.94 24.72 45.15 o -12 18 3 285.73 296.63 46.58 o -9 18 3 660.29 622.72 45.37 o -6 18 3 1397.46 1339.08 47.86 o -11 19 3 336.16 313.96 46.52 o -8 19 3 727.23 761.72 49.18 o -1 1 4 4777.42 5244.44 64.99 o -3 2 4 198866.66 171814.52 1277.16 o 0 2 4 22672.39 22825.62 223.76 o -5 3 4 36995.83 38812.01 352.05 o -2 3 4 198832.33 170584.56 702.72 o 1 3 4 28056.78 29610.70 220.94 o -7 4 4 9513.75 10045.09 66.15 o -4 4 4 26954.04 28808.34 188.01 o -1 4 4 28046.10 28975.90 208.53 o 2 4 4 29935.04 31451.22 231.19 o -9 5 4 868.06 967.46 37.64 o -6 5 4 10634.62 10788.41 103.82 o -3 5 4 36980.73 39372.85 242.20 o 0 5 4 1305.78 1742.18 40.16 o 3 5 4 4276.25 4802.03 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