data_2019540 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 4.0138(4) _cell_length_b 4.0138(4) _cell_length_c 19.878(2) _exptl_crystal_F_000 321 _reflns_d_resolution_high 0.7617 _[local]_cod_data_source_file fa3334Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.55 _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 40667.20 39420.60 207.12 o 1 0 3 0 23106.20 22480.30 330.92 o 1 -2 4 0 18229.50 19648.30 327.68 o 1 -1 1 1 15262.10 15132.00 129.22 o 1 0 2 1 11178.40 10908.10 160.64 o 1 -2 3 1 8629.80 8476.56 111.89 o 1 -4 4 1 4800.45 4854.33 249.12 o 1 -1 4 1 5734.74 5703.76 150.93 o 1 -3 5 1 4057.74 4740.63 320.05 o 1 0 1 2 11571.70 11268.40 147.04 o 1 -2 2 2 8765.62 8781.76 136.28 o 1 -1 3 2 6284.02 6327.38 89.52 o 1 -3 4 2 3610.68 3834.19 116.90 o 1 0 4 2 2883.21 2985.38 194.35 o 1 -2 5 2 2360.64 2566.61 236.12 o 1 0 0 3 19188.10 19750.70 354.66 o 1 -1 2 3 15023.50 14478.90 93.85 o 1 -3 3 3 9083.17 8860.41 151.88 o 1 0 3 3 9083.17 8957.21 230.94 o 1 -2 4 3 7448.52 7973.82 192.56 o 1 -1 1 4 42515.80 38955.50 180.72 o 1 0 2 4 31902.40 31106.10 240.35 o 1 -2 3 4 24008.30 23347.40 163.73 o 1 -4 4 4 12057.60 12243.00 382.53 o 1 -1 4 4 14897.00 15448.50 247.62 o 1 -3 5 4 9872.38 11643.40 510.50 o 1 0 1 5 11835.70 12461.70 143.75 o 1 -2 2 5 8838.87 9024.01 158.59 o 1 -1 3 5 6929.94 6929.84 89.59 o 1 -3 4 5 4675.24 4724.70 126.23 o 1 0 4 5 3934.45 4309.88 220.08 o 1 0 0 6 12797.70 13913.10 421.68 o 1 -1 2 6 9663.06 9668.29 102.39 o 1 -3 3 6 5147.11 5140.42 114.11 o 1 0 3 6 5147.11 5141.72 135.02 o 1 -2 4 6 3980.01 4143.35 113.11 o 1 -1 1 7 16945.60 17019.50 152.82 o 1 0 2 7 12564.90 12850.00 182.56 o 1 -2 3 7 9909.86 9783.03 124.10 o 1 -4 4 7 5612.94 5659.45 260.56 o 1 -1 4 7 6696.78 7001.69 193.42 o 1 0 1 8 36161.30 35279.60 322.77 o 1 -2 2 8 26660.50 25759.20 229.01 o 1 -1 3 8 20396.50 20017.00 152.79 o 1 -3 4 8 12899.60 13068.60 217.74 o 1 0 4 8 10500.00 10104.00 451.36 o 1 0 0 9 9735.33 10497.90 416.44 o 1 -1 2 9 7432.24 7576.54 88.62 o 1 -3 3 9 4840.30 4850.09 142.30 o 1 0 3 9 4840.30 4653.12 142.29 o 1 -2 4 9 4045.31 4231.94 133.96 o 1 -1 1 10 9256.08 9344.78 199.13 o 1 0 2 10 6630.02 6754.63 132.02 o 1 -2 3 10 4928.85 4834.19 85.22 o 1 -4 4 10 2486.75 2453.28 249.15 o 1 -1 4 10 3041.36 3012.58 130.81 o 1 0 1 11 14687.40 14932.80 256.49 o 1 -2 2 11 11426.80 11265.20 167.82 o 1 -1 3 11 9246.31 9123.44 138.55 o 1 -3 4 11 6375.21 6426.49 172.91 o 1 0 4 11 5365.58 5265.75 339.77 o 1 0 0 12 31778.00 34549.10 811.21 o 1 -1 2 12 23750.00 23858.20 178.67 o 1 -3 3 12 14633.50 13997.00 335.71 o 1 0 3 12 14633.50 14391.70 275.74 o 1 -2 4 12 11824.50 11784.00 221.79 o 1 -1 1 13 5255.32 5358.27 123.21 o 1 0 2 13 4228.30 4337.04 146.36 o 1 -2 3 13 3495.91 3463.19 78.87 o 1 -1 4 13 2507.50 2427.16 134.45 o 1 0 1 14 6960.25 7110.71 126.82 o 1 -2 2 14 5175.86 5162.30 152.71 o 1 -1 3 14 4002.23 3999.36 99.74 o 1 -3 4 14 2606.37 2508.48 129.30 o 1 0 0 15 13920.90 14892.40 409.80 o 1 -1 2 15 11172.90 10971.50 145.14 o 1 -3 3 15 7642.46 7157.20 264.38 o 1 0 3 15 7642.46 7751.47 332.55 o 1 -2 4 15 6412.50 6490.47 191.59 o 1 -1 1 16 17768.50 17708.70 235.65 o 1 0 2 16 13923.20 13832.30 316.33 o 1 -2 3 16 11144.40 11600.70 216.52 o 1 0 1 17 3233.43 3146.84 150.43 o 1 -2 2 17 2697.93 2694.44 133.90 o 1 -1 3 17 2288.63 2322.83 109.81 o 1 0 0 18 5934.54 6227.52 388.79 o 1 -1 2 18 4588.32 4573.26 122.55 o 1 -3 3 18 2981.04 2949.44 234.07 o 1 -1 1 19 9195.43 9462.00 299.86 o 1 0 2 19 7628.26 8154.54 303.23 o 1 -2 3 19 6383.14 6807.78 423.05 o 1 0 1 20 11152.30 11584.90 337.86 o 1 -2 2 20 8981.14 9125.65 319.34 o 1 0 0 21 2236.64 2187.66 240.75 o 1 -1 2 21 1913.23 1835.20 97.35 o 1 -1 1 22 3591.95 3758.44 195.87 o 1 0 1 23 6697.11 6526.52 408.59 o 1 -1 1 1 1250.50 1337.09 44.40 o 2 0 2 1 915.90 873.15 38.46 o 2 -2 3 1 707.08 682.39 30.26 o 2 -4 4 1 393.33 339.52 72.13 o 2 -1 4 1 469.88 463.57 45.27 o 2 -3 5 1 332.47 417.29 94.40 o 2 0 1 2 948.13 1017.27 27.72 o 2 -2 2 2 718.21 671.03 32.83 o 2 -1 3 2 514.88 496.62 25.05 o 2 -3 4 2 295.84 274.23 32.67 o 2 0 4 2 236.24 151.98 39.27 o 2 -2 5 2 193.42 90.81 36.32 < 2 -1 1 4 3483.53 4327.01 80.39 o 2 0 2 4 2613.92 2931.35 88.71 o 2 -2 3 4 1967.12 1827.80 46.72 o 2 -4 4 4 987.94 889.72 102.12 o 2 -1 4 4 1220.58 1131.56 57.40 o 2 0 1 5 969.76 980.72 32.53 o 2 -2 2 5 724.21 721.41 37.82 o 2 -1 3 5 567.80 541.11 23.21 o 2 -3 4 5 383.07 410.71 44.89 o 2 0 4 5 322.37 326.03 61.16 o 2 -2 5 5 273.88 289.18 79.77 o 2 -1 1 7 1388.44 1524.09 53.90 o 2 0 2 7 1029.50 984.66 48.36 o 2 -2 3 7 811.96 751.71 31.85 o 2 -4 4 7 459.90 448.13 71.35 o 2 -1 4 7 548.70 533.87 44.62 o 2 0 1 8 2962.88 3130.67 70.83 o 2 -2 2 8 2184.43 2247.20 67.02 o 2 -1 3 8 1671.19 1689.32 48.15 o 2 -3 4 8 1056.93 1064.79 75.22 o 2 0 4 8 860.32 899.48 140.81 o 2 -1 1 10 758.40 727.21 50.54 o 2 0 2 10 543.23 553.44 36.34 o 2 -2 3 10 403.85 352.26 27.03 o 2 -4 4 10 203.75 151.13 55.88 < 2 -1 4 10 249.19 237.50 30.63 o 2 0 1 11 1203.41 1250.83 67.44 o 2 -2 2 11 936.26 952.34 48.48 o 2 -1 3 11 757.60 708.85 35.12 o 2 -3 4 11 522.35 501.60 58.70 o 2 0 4 11 439.63 486.21 114.30 o 2 -1 1 13 430.59 404.15 34.09 o 2 0 2 13 346.45 346.73 33.85 o 2 -2 3 13 286.44 253.54 23.63 o 2 -1 4 13 205.45 166.62 30.33 o 2 0 1 14 570.29 577.02 42.53 o 2 -2 2 14 424.08 487.25 51.98 o 2 -1 3 14 327.92 327.39 27.02 o 2 -3 4 14 213.55 154.88 44.56 o 2 -1 1 16 1455.86 1230.25 62.70 o 2 0 2 16 1140.79 1113.96 84.07 o 2 -2 3 16 913.11 987.27 70.16 o 2 -1 4 16 609.53 418.08 83.95 o 2 0 1 17 264.93 238.39 48.17 o 2 -2 2 17 221.05 237.33 48.23 o 2 -1 3 17 187.52 199.12 28.93 o 2 -1 1 19 753.43 636.16 80.95 o 2 0 2 19 625.02 465.48 71.44 o 2 -2 3 19 523.00 631.94 160.16 o 2 0 1 20 913.76 754.92 86.55 o 2 -2 2 20 735.87 650.38 91.76 o 2 -1 1 22 294.31 271.67 53.67 o 2 0 2 22 239.56 188.54 59.40 o 2 0 1 23 548.73 515.36 91.37 o 2 -1 1 25 97.60 59.08 39.53 < 2