data_2019690 _cell_angle_alpha 90.000 _cell_angle_beta 95.463 _cell_angle_gamma 90.000 _cell_length_a 5.3887 _cell_length_b 28.3506 _cell_length_c 9.2463 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8285 _[local]_cod_data_source_file fa3348S-IIIsup5.hkl _[local]_cod_data_source_block S-III _shelx_title ' twin4a in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.33 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 -33 0 320.92 393.07 45.35 o 0 -32 0 75.13 97.55 37.44 o 1 -32 0 143.41 131.38 21.96 o 2 -32 0 21.79 10.80 18.36 o 1 -31 0 788.01 1172.73 61.19 o 2 -31 0 148.33 173.14 23.76 o 0 -30 0 181.71 186.82 39.95 o 1 -30 0 88.85 34.56 91.43 o 2 -30 0 0.43 15.12 26.28 o 3 -30 0 129.29 150.82 37.80 o 1 -29 0 765.85 1129.54 67.67 o 2 -29 0 7.85 0.00 42.47 o 3 -29 0 218.14 262.05 46.79 o 0 -28 0 1062.62 1163.37 40.31 o 1 -28 0 636.43 874.33 60.83 o 2 -28 0 10.42 13.32 24.48 o 3 -28 0 829.47 894.49 72.35 o 1 -27 0 18.44 0.00 42.11 o 2 -27 0 7.70 3.60 22.68 o 3 -27 0 149.88 187.90 58.31 o 0 -26 0 1149.11 1211.61 39.24 o 1 -26 0 205.58 265.29 57.59 o 2 -26 0 112.69 115.19 23.40 o 3 -26 0 962.04 1112.26 34.20 o 4 -26 0 146.25 178.90 43.91 o 1 -25 0 114.06 69.11 31.32 o 2 -25 0 610.98 675.99 22.68 o 3 -25 0 68.96 106.19 16.20 o 4 -25 0 64.17 84.23 39.24 o 0 -24 0 189.76 185.02 19.44 o 1 -24 0 108.28 189.70 40.31 o 2 -24 0 1691.27 1833.61 39.95 o 3 -24 0 30.94 15.12 11.52 o 4 -24 0 1.61 8.28 20.16 o 1 -23 0 2523.41 1913.16 94.31 o 2 -23 0 109.45 124.90 12.24 o 3 -23 0 76.88 86.75 10.44 o 4 -23 0 276.55 304.16 24.48 o 0 -22 0 308.77 262.77 14.76 o 1 -22 0 215.34 205.53 11.52 o 2 -22 0 365.10 388.75 14.04 o 3 -22 0 106.49 85.67 9.36 o 4 -22 0 46.80 52.55 21.24 o 1 -21 0 2196.58 2499.88 56.15 o 2 -21 0 389.28 409.99 14.76 o 3 -21 0 354.96 368.95 13.32 o 4 -21 0 14.57 7.92 21.96 o 0 -20 0 229.69 286.88 23.04 o 1 -20 0 2539.05 3203.60 93.59 o 2 -20 0 269.01 294.80 11.16 o 3 -20 0 761.32 767.06 16.92 o 4 -20 0 159.70 193.66 20.52 o 5 -20 0 784.81 781.82 57.95 o 1 -19 0 321.07 359.59 18.36 o 2 -19 0 316.37 278.24 9.36 o 3 -19 0 42.63 46.07 6.12 o 4 -19 0 44.94 57.59 22.32 o 5 -19 0 92.20 147.58 42.83 o 0 -18 0 3251.83 3814.80 163.42 o 1 -18 0 162.63 155.50 10.80 o 2 -18 0 82.82 75.95 6.12 o 3 -18 0 770.00 763.46 18.00 o 4 -18 0 33.22 61.19 20.52 o 5 -18 0 34.78 24.12 21.60 o 1 -17 0 1583.42 1536.65 35.64 o 2 -17 0 784.92 781.46 14.40 o 3 -17 0 237.01 236.85 12.96 o 4 -17 0 57.75 80.63 19.08 o 5 -17 0 453.80 444.18 37.08 o 0 -16 0 3185.32 3599.19 153.70 o 1 -16 0 162.63 149.02 9.36 o 2 -16 0 1710.18 1770.62 31.32 o 3 -16 0 54.46 52.91 7.56 o 4 -16 0 311.98 330.08 20.88 o 5 -16 0 209.67 178.18 21.24 o 1 -15 0 375.50 373.63 13.32 o 2 -15 0 147.20 126.70 7.56 o 3 -15 0 1228.86 1114.06 26.28 o 4 -15 0 21.16 15.12 11.16 o 5 -15 0 109.88 110.15 20.52 o 0 -14 0 482.57 496.02 28.44 o 1 -14 0 2242.97 2247.20 48.95 o 2 -14 0 126.65 117.35 7.20 o 3 -14 0 203.87 167.38 15.84 o 4 -14 0 248.78 241.53 19.80 o 5 -14 0 19.08 19.80 21.96 o 1 -13 0 3586.68 3557.79 89.27 o 2 -13 0 169.34 147.58 10.08 o 3 -13 0 287.70 310.28 27.00 o 4 -13 0 2388.43 2241.44 67.31 o 5 -13 0 11.48 15.48 20.52 o 0 -12 0 28.30 24.84 5.76 o 1 -12 0 2828.92 2759.77 70.19 o 2 -12 0 1987.65 2082.34 56.87 o 3 -12 0 1157.89 1251.20 56.51 o 4 -12 0 1229.47 1209.45 41.75 o 5 -12 0 10.07 12.96 19.44 o 1 -11 0 704.05 754.10 22.32 o 2 -11 0 2314.71 2099.26 55.79 o 3 -11 0 1878.48 2035.54 83.51 o 4 -11 0 134.52 125.26 14.04 o 5 -11 0 185.08 278.24 25.92 o 0 -10 0 5372.62 4769.40 117.35 o 1 -10 0 2222.10 2139.21 54.35 o 2 -10 0 727.60 555.41 28.08 o 4 -10 0 19.84 16.20 10.08 o 5 -10 0 746.02 695.07 34.92 o 1 -9 0 71.28 79.19 6.48 o 2 -9 0 318.91 294.44 16.92 o 4 -9 0 247.65 234.33 18.72 o 0 -8 0 13066.39 10710.09 371.83 o 1 -8 0 430.63 420.43 13.32 o 4 -8 0 88.69 66.95 17.28 o 1 -7 0 44.72 40.31 4.32 o 4 -7 0 2035.54 1960.31 58.67 o 0 -6 0 2133.69 1548.52 74.51 o 1 -6 0 176.74 201.93 7.92 o 4 -6 0 196.64 225.69 24.12 o 2 -5 0 11.75 0.00 21.60 o 3 -4 0 71.44 135.34 19.44 o 0 -2 0 1252.58 892.33 42.47 o 1 -2 0 4064.14 4386.41 198.69 o 1 -1 0 32.37 41.03 5.40 o 2 -1 0 159.30 139.30 11.88 o 1 0 0 2454.18 2750.41 125.98 o 2 0 0 113.87 88.91 10.08 o 1 1 0 32.06 34.92 3.96 o 2 1 0 126.76 129.22 12.60 o 0 2 0 1137.64 1003.19 28.80 o 1 2 0 4057.81 3532.95 114.11 o 2 2 0 6240.83 6659.88 305.24 o 1 3 0 4749.50 4108.88 187.90 o 2 3 0 3456.31 3129.81 147.22 o 4 3 0 2139.06 1686.03 80.63 o 0 4 0 1388.82 1350.91 62.27 o 1 4 0 22.46 38.16 6.84 o 2 4 0 366.42 319.28 16.92 o 3 4 0 90.83 170.98 19.44 o 4 4 0 121.62 320.00 31.68 o 1 5 0 307.59 336.20 12.24 o 2 5 0 19.47 16.20 7.56 o 3 5 0 1636.57 1629.51 72.71 o 4 5 0 1043.62 924.72 52.19 o 0 6 0 2113.85 2097.46 60.47 o 1 6 0 159.88 182.50 7.92 o 2 6 0 2680.93 2517.16 87.83 o 3 6 0 115.40 129.22 16.56 o 1 7 0 87.76 81.35 5.40 o 2 7 0 509.25 548.57 25.56 o 3 7 0 540.16 546.77 32.04 o 4 7 0 2054.05 1826.77 84.95 o 0 8 0 12945.25 13022.80 309.92 o 1 8 0 429.56 440.22 12.60 o 2 8 0 808.49 675.27 40.31 o 3 8 0 883.22 828.98 43.19 o 4 8 0 77.01 98.63 19.80 o 1 9 0 112.22 120.22 7.20 o 2 9 0 297.40 310.28 12.96 o 3 9 0 52.09 61.91 12.60 o 4 9 0 272.46 295.52 29.88 o 0 10 0 5287.73 5332.01 129.22 o 1 10 0 2225.91 2209.76 55.43 o 2 10 0 749.01 697.95 22.32 o 3 10 0 1245.89 1207.65 57.95 o 4 10 0 21.88 41.39 16.20 o 5 10 0 773.96 778.94 43.19 o 1 11 0 739.45 787.22 20.52 o 2 11 0 2403.43 2352.30 61.55 o 3 11 0 1848.67 1776.02 54.35 o 5 11 0 171.42 244.77 20.88 o 6 11 0 315.84 273.21 21.60 o 0 12 0 37.43 29.16 13.32 o 1 12 0 2841.95 2022.22 49.31 o 2 12 0 1957.11 2121.57 80.27 o 3 12 0 1195.26 1168.41 35.28 o 4 12 0 1297.12 1472.57 45.71 o 5 12 0 2.67 3.24 15.48 o 1 13 0 3522.72 3163.64 71.99 o 2 13 0 197.41 199.77 10.08 o 3 13 0 244.98 199.41 15.84 o 4 13 0 2463.07 2398.02 70.19 o 5 13 0 9.96 17.64 16.92 o 0 14 0 475.23 400.99 20.52 o 1 14 0 2251.57 2195.72 48.23 o 2 14 0 111.81 92.15 7.56 o 3 14 0 201.74 168.10 14.40 o 4 14 0 201.00 194.74 16.20 o 5 14 0 19.68 23.76 17.28 o 1 15 0 263.06 257.01 14.04 o 2 15 0 150.54 133.54 9.72 o 3 15 0 1210.12 1028.39 36.72 o 4 15 0 16.41 25.20 11.52 o 5 15 0 108.44 83.87 24.12 o 0 16 0 3229.82 3205.04 106.55 o 1 16 0 160.19 172.06 11.16 o 2 16 0 1738.50 1634.91 37.08 o 3 16 0 49.70 61.55 8.64 o 4 16 0 320.17 318.20 23.04 o 5 16 0 213.74 175.30 27.00 o 1 17 0 1623.16 1658.67 43.55 o 2 17 0 779.28 759.14 27.72 o 3 17 0 245.95 241.17 14.40 o 4 17 0 49.64 48.23 16.56 o 5 17 0 431.41 397.75 38.88 o 0 18 0 3277.57 3283.51 104.03 o 1 18 0 141.88 113.75 11.88 o 2 18 0 97.11 87.11 9.72 o 3 18 0 750.72 699.03 16.56 o 4 18 0 39.47 27.36 14.76 o 5 18 0 51.02 74.87 25.56 o 1 19 0 301.97 282.56 14.76 o 2 19 0 284.46 249.09 14.40 o 3 19 0 56.82 58.31 6.84 o 4 19 0 43.82 58.67 16.92 o 5 19 0 83.60 86.39 24.84 o 0 20 0 207.35 210.57 13.68 o 1 20 0 2568.89 2732.06 63.35 o 2 20 0 281.02 284.00 14.04 o 3 20 0 764.91 764.54 18.72 o 4 20 0 188.41 212.73 20.16 o 5 20 0 786.36 756.26 43.91 o 1 21 0 2220.84 2384.34 54.71 o 2 21 0 390.88 427.63 20.16 o 3 21 0 350.83 359.95 16.56 o 4 21 0 6.75 9.00 19.44 o 5 21 0 37.53 35.28 12.96 o 0 22 0 305.15 304.52 21.60 o 1 22 0 192.56 199.77 15.48 o 2 22 0 357.39 372.19 19.80 o 3 22 0 77.81 83.15 10.80 o 4 22 0 55.10 76.67 24.12 o 1 23 0 2567.82 2796.85 54.71 o 2 23 0 120.41 121.66 18.00 o 3 23 0 74.56 82.07 13.32 o 4 23 0 273.18 334.76 37.08 o 0 24 0 169.10 173.86 12.60 o 1 24 0 120.73 138.58 11.88 o 2 24 0 1688.92 1633.11 55.07 o 3 24 0 25.08 11.88 17.64 o 1 25 0 62.85 69.11 9.72 o 2 25 0 649.30 596.80 33.48 o 3 25 0 69.74 72.71 19.80 o 0 26 0 1117.38 1202.61 34.20 o 1 26 0 158.00 156.22 14.04 o 2 26 0 89.28 83.87 24.48 o 3 26 0 977.18 849.49 30.24 o 1 27 0 17.70 1.80 46.07 o 2 27 0 6.23 16.20 20.52 o 3 27 0 146.03 156.22 26.64 o 0 28 0 1107.08 1224.93 39.24 o 1 28 0 663.24 732.51 55.43 o 2 28 0 12.64 2.16 23.76 o 3 28 0 836.37 802.70 32.76 o 1 29 0 738.59 946.32 64.07 o 2 29 0 7.79 41.39 35.64 o 3 29 0 228.84 297.32 32.76 o 0 30 0 183.15 182.14 25.20 o 1 30 0 86.09 142.54 50.03 o 2 30 0 1.43 12.24 33.12 o 3 30 0 131.61 145.42 16.92 o 1 31 0 786.93 935.88 51.83 o 2 31 0 133.11 207.33 31.68 o 0 32 0 83.21 179.98 81.35 o 1 32 0 126.66 131.38 71.63 o 2 32 0 19.48 0.00 27.72 o -1 -33 1 57.78 65.15 30.96 o 0 -33 1 277.53 241.17 38.16 o 1 -33 1 14.10 8.64 29.16 o -2 -32 1 1112.89 1206.57 51.83 o -1 -32 1 569.79 495.30 45.71 o 0 -32 1 220.64 201.93 43.55 o 1 -32 1 10.63 25.20 30.60 o 2 -32 1 16.90 2.88 16.56 o -2 -31 1 35.95 23.40 17.28 o -1 -31 1 249.53 239.37 20.88 o 0 -31 1 21.28 46.79 43.19 o 1 -31 1 57.50 32.76 30.60 o 2 -31 1 55.08 46.07 17.64 o -3 -30 1 65.99 82.79 33.48 o -2 -30 1 987.00 1137.46 37.44 o -1 -30 1 233.53 236.85 22.68 o 0 -30 1 392.90 411.07 57.23 o 1 -30 1 157.50 173.14 50.39 o 2 -30 1 28.81 25.92 20.52 o -3 -29 1 66.50 29.88 39.60 o -2 -29 1 195.36 176.74 23.04 o -1 -29 1 246.72 224.25 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29.16 o 1 4 10 106.21 125.62 34.92 o -3 5 10 242.96 230.73 30.24 o -1 5 10 53.98 70.91 33.48 o 0 5 10 20.69 55.43 19.44 o 1 5 10 6.46 0.00 21.96 o -3 6 10 92.11 154.78 29.16 o -1 6 10 215.70 229.29 34.20 o 0 6 10 770.28 780.74 33.84 o 1 6 10 35.43 62.63 32.76 o -3 7 10 158.49 159.82 27.36 o -1 7 10 132.48 110.15 28.80 o 0 7 10 73.91 74.15 19.44 o 1 7 10 166.11 187.18 36.36 o 0 8 10 51.32 77.75 25.20 o 1 8 10 46.36 79.91 31.32 o 0 9 10 146.11 142.90 36.00 o 1 9 10 148.47 203.73 34.20 o 0 10 10 216.67 235.41 36.00 o 1 10 10 80.23 105.11 30.60 o -1 11 10 64.03 67.31 32.40 o 0 11 10 188.82 218.13 24.48 o 1 11 10 148.60 170.62 21.24 o -1 12 10 226.82 274.29 33.48 o 0 12 10 365.69 344.48 25.56 o 1 12 10 13.60 33.12 27.00 o -1 13 10 104.14 99.35 30.60 o 0 13 10 311.60 226.77 31.32 o 0 14 10 224.38 238.29 29.88 o 0 -3 11 6.33 47.15 25.20 o 0 -1 11 92.84 176.74 28.44 o 0 0 11 155.25 189.34 29.88 o