data_2019541 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 3.8909(4) _cell_length_b 3.8909(4) _cell_length_c 19.850(3) _exptl_crystal_F_000 342 _reflns_d_resolution_high 0.7241 _[local]_cod_data_source_file fa3334IIsup3.hkl _[local]_cod_data_source_block II _shelx_title ? _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.04 _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' 'x-y, -y, -z' '-x, -x+y, -z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-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-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' '-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+y+2/3, y+1/3, z+1/3' 'x+2/3, x-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-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-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+y+1/3, y+2/3, z+2/3' 'x+1/3, x-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 _jana_refln_twin_domain -1 2 0 49216.60 48857.20 538.37 o 1 0 3 0 28346.00 27965.20 364.79 o 1 -2 4 0 22453.90 23854.80 519.46 o 1 -1 1 1 17637.60 19306.70 217.39 o 1 0 2 1 13394.40 13286.70 186.72 o 1 -2 3 1 10440.70 10581.90 140.64 o 1 -4 4 1 5792.79 5776.62 260.82 o 1 -1 4 1 6926.78 6908.01 184.05 o 1 0 1 2 14183.10 13451.60 152.37 o 1 -2 2 2 11110.00 11524.30 207.53 o 1 -1 3 2 8146.92 8228.80 110.98 o 1 -3 4 2 4825.51 4824.38 154.00 o 1 0 4 2 3898.32 3679.89 210.82 o 1 -2 5 2 3224.03 3088.19 424.33 o 1 0 0 3 25248.50 20794.50 532.53 o 1 -1 2 3 20661.50 21332.50 189.80 o 1 -3 3 3 12674.70 12515.70 287.33 o 1 0 3 3 12674.70 11772.40 230.37 o 1 -2 4 3 10377.10 10990.10 199.49 o 1 -1 1 4 44803.90 45044.20 419.36 o 1 0 2 4 33688.20 33162.60 335.00 o 1 -2 3 4 25515.10 26447.80 271.39 o 1 -4 4 4 12966.90 13163.00 411.58 o 1 -1 4 4 15955.40 15631.40 282.12 o 1 -3 5 4 10667.30 9977.68 621.93 o 1 0 1 5 13556.70 13737.10 139.08 o 1 -2 2 5 10445.50 10996.40 180.90 o 1 -1 3 5 8235.04 8113.19 113.75 o 1 -3 4 5 5536.56 5870.71 200.11 o 1 0 4 5 4656.18 4625.58 235.37 o 1 0 0 6 17811.90 18902.60 613.02 o 1 -1 2 6 13940.20 14234.20 130.16 o 1 -3 3 6 7715.04 7841.58 204.09 o 1 0 3 6 7715.04 7499.51 223.13 o 1 -2 4 6 6043.02 5806.01 163.92 o 1 -1 1 7 20272.40 20234.10 226.21 o 1 0 2 7 15261.60 14981.80 186.35 o 1 -2 3 7 12062.70 11514.90 163.12 o 1 -4 4 7 6795.86 7018.90 304.85 o 1 -1 4 7 8117.82 8146.75 213.80 o 1 -3 5 7 5738.85 5466.71 450.50 o 1 0 1 8 37387.90 38116.10 320.67 o 1 -2 2 8 27707.10 26495.50 326.79 o 1 -1 3 8 21273.40 21525.30 226.58 o 1 -3 4 8 13536.30 14283.40 256.92 o 1 0 4 8 11063.00 10992.20 379.87 o 1 -2 5 8 9144.20 5690.77 545.31 o 1 0 0 9 12513.20 13741.80 559.87 o 1 -1 2 9 9795.25 9802.01 105.82 o 1 -3 3 9 6369.83 6516.09 224.79 o 1 0 3 9 6369.83 6481.62 212.70 o 1 -2 4 9 5310.43 5213.11 164.81 o 1 -1 1 10 11562.90 12481.00 220.73 o 1 0 2 10 8459.06 8715.23 160.92 o 1 -2 3 10 6381.62 6421.63 118.63 o 1 -4 4 10 3318.20 3248.81 276.29 o 1 -1 4 10 4023.43 4034.76 146.29 o 1 0 1 11 17632.30 17296.50 225.33 o 1 -2 2 11 13736.90 13052.40 228.17 o 1 -1 3 11 11083.80 11706.50 183.13 o 1 -3 4 11 7599.91 7336.68 233.41 o 1 0 4 11 6389.40 6594.59 384.94 o 1 0 0 12 36514.30 43715.20 1240.28 o 1 -1 2 12 27328.00 26537.00 310.77 o 1 -3 3 12 16884.20 16876.60 476.00 o 1 0 3 12 16884.20 17379.70 474.63 o 1 -2 4 12 13683.10 13124.30 284.89 o 1 -1 1 13 5840.98 6261.19 154.93 o 1 0 2 13 4688.29 4451.49 140.56 o 1 -2 3 13 3856.84 3935.25 130.30 o 1 -4 4 13 2372.63 2729.03 323.75 o 1 -1 4 13 2755.89 2832.28 142.84 o 1 0 1 14 8741.80 6977.85 166.15 o 1 -2 2 14 6582.39 6577.15 265.50 o 1 -1 3 14 5139.49 5316.80 137.78 o 1 -3 4 14 3399.67 2628.37 172.18 o 1 0 0 15 18737.40 20566.70 511.94 o 1 -1 2 15 14963.50 15120.40 293.61 o 1 -3 3 15 10146.40 10820.00 467.15 o 1 0 3 15 10146.40 10185.60 384.78 o 1 -2 4 15 8493.67 8051.07 479.38 o 1 -1 1 16 16989.10 14194.70 545.13 o 1 0 2 16 13299.40 13931.60 376.85 o 1 -2 3 16 10655.30 11081.90 275.88 o 1 -1 4 16 7160.90 7763.96 717.05 o 1 0 1 17 3411.03 3513.87 148.33 o 1 -2 2 17 2825.57 2932.32 194.54 o 1 -1 3 17 2387.09 2293.61 114.40 o 1 -3 4 17 1774.31 1452.87 271.77 o 1 0 0 18 8430.79 9154.79 321.61 o 1 -1 2 18 6566.04 6997.85 196.22 o 1 -3 3 18 4317.39 5074.77 286.12 o 1 0 3 18 4317.39 4944.48 360.41 o 1 -1 1 19 10335.50 9840.48 360.12 o 1 0 2 19 8525.28 7027.90 336.73 o 1 -2 3 19 7105.90 7576.35 252.11 o 1 0 1 20 9909.92 11027.30 388.23 o 1 -2 2 20 7983.88 7264.41 446.59 o 1 -1 3 20 6534.67 6604.85 449.54 o 1 0 0 21 2523.90 2480.72 287.19 o 1 -1 2 21 2147.16 2263.63 132.27 o 1 -1 1 22 4369.25 4933.07 267.52 o 1 0 2 22 3569.69 4211.80 522.16 o 1 -2 3 22 2965.71 3679.15 316.34 o 1 0 1 23 7081.44 8211.73 346.56 o 1 -2 2 23 5925.20 6306.26 590.13 o 1 0 0 24 7084.68 8904.91 626.67 o 1 -1 2 24 5825.96 5848.30 374.72 o 1 -1 1 25 1091.50 1308.49 269.76 o 1 0 1 26 2998.50 4005.76 435.31 o 1 -1 1 1 4189.04 4303.43 75.93 o 2 0 2 1 3181.24 3141.46 86.59 o 2 -2 3 1 2479.73 2550.16 57.95 o 2 -4 4 1 1375.82 1468.50 129.38 o 2 -1 4 1 1645.15 1732.26 90.60 o 2 -3 5 1 1163.30 945.60 236.93 o 2 0 1 2 3368.56 3410.33 69.39 o 2 -2 2 2 2638.70 2630.75 74.57 o 2 -1 3 2 1934.94 2114.44 64.08 o 2 -3 4 2 1146.09 1139.13 70.64 o 2 0 4 2 925.87 906.09 102.69 o 2 -2 5 2 765.73 665.92 170.75 o 2 -1 1 4 10641.20 11787.00 110.37 o 2 0 2 4 8001.14 8651.47 166.50 o 2 -2 3 4 6059.98 6234.63 95.91 o 2 -4 4 4 3079.71 3159.31 192.38 o 2 -1 4 4 3789.50 4054.89 147.57 o 2 -3 5 4 2533.55 2474.25 374.81 o 2 0 1 5 3219.79 2841.53 77.34 o 2 -2 2 5 2480.86 2480.06 71.33 o 2 -1 3 5 1955.87 1929.92 65.37 o 2 -3 4 5 1314.96 1327.85 78.76 o 2 0 4 5 1105.87 1140.38 119.09 o 2 -2 5 5 940.24 1003.45 195.06 o 2 -1 1 7 4814.82 4676.41 80.77 o 2 0 2 7 3624.71 3504.55 100.35 o 2 -2 3 7 2864.95 2835.28 65.21 o 2 -4 4 7 1614.05 1760.10 145.66 o 2 -1 4 7 1928.03 2113.15 101.41 o 2 -3 5 7 1363.01 822.04 211.18 o 2 0 1 8 8879.84 8763.54 122.72 o 2 -2 2 8 6580.59 6897.19 119.61 o 2 -1 3 8 5052.55 4856.21 101.40 o 2 -3 4 8 3214.96 3285.83 136.10 o 2 0 4 8 2627.52 2812.45 191.13 o 2 -2 5 8 2171.80 1901.26 250.80 o 2 -1 1 10 2746.26 2740.03 72.66 o 2 0 2 10 2009.07 2087.16 89.82 o 2 -2 3 10 1515.67 1516.69 53.41 o 2 -4 4 10 788.09 677.50 93.55 o 2 -1 4 10 955.59 987.83 71.87 o 2 0 1 11 4187.76 4188.96 113.56 o 2 -2 2 11 3262.58 3348.10 110.50 o 2 -1 3 11 2632.46 2567.64 82.34 o 2 -3 4 11 1805.02 1836.25 99.61 o 2 0 4 11 1517.52 1603.14 226.82 o 2 -1 1 13 1387.27 1157.27 53.68 o 2 0 2 13 1113.50 873.15 72.36 o 2 -2 3 13 916.02 887.66 58.95 o 2 -4 4 13 563.51 731.06 210.77 o 2 -1 4 13 654.54 706.90 73.46 o 2 0 1 14 2076.23 2010.65 95.89 o 2 -2 2 14 1563.36 1386.54 80.39 o 2 -1 3 14 1220.66 1198.90 83.42 o 2 -3 4 14 807.44 965.73 98.31 o 2 0 4 14 675.80 945.44 189.84 o 2 -1 1 16 4035.00 3443.87 139.55 o 2 0 2 16 3158.69 3147.23 195.50 o 2 -2 3 16 2530.70 2412.47 112.94 o 2 -1 4 16 1700.75 1562.16 188.08 o 2 0 1 17 810.14 730.76 79.23 o 2 -2 2 17 671.09 618.47 93.53 o 2 -1 3 17 566.95 669.26 65.72 o 2 -1 1 19 2454.74 2412.27 144.24 o 2 0 2 19 2024.80 1943.81 222.81 o 2 -2 3 19 1687.69 1475.04 147.40 o 2 0 1 20 2353.66 2358.75 177.43 o 2 -2 2 20 1896.22 1354.69 153.42 o 2 -1 3 20 1552.02 1648.52 128.40 o 2 -1 1 22 1037.72 1245.78 132.04 o 2 0 2 22 847.82 511.42 135.20 o 2 0 1 23 1681.88 1845.94 209.74 o 2 -1 1 25 259.24 448.83 147.03 o 2