data_2020005 _cell_angle_alpha 90.000 _cell_angle_beta 91.299 _cell_angle_gamma 90.000 _cell_length_a 33.2283 _cell_length_b 6.6469 _cell_length_c 7.4241 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file qs30481sup2.hkl _cod_data_source_block 1 _shelx_title ' 1 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.15 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, 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 0 -8 0 850.40 913.70 140.35 o 2 -8 0 677.16 737.23 78.79 o 4 -8 0 489.66 488.73 66.06 o 6 -8 0 367.78 378.33 59.15 o 8 -8 0 123.05 100.22 32.52 o 1 -7 0 36.18 29.94 15.26 o 3 -7 0 92.65 100.57 26.77 o 5 -7 0 137.35 130.06 29.15 o 7 -7 0 218.57 252.46 36.70 o 9 -7 0 419.38 419.72 75.03 o 11 -7 0 455.41 524.62 87.34 o 13 -7 0 274.32 233.41 59.29 o 15 -7 0 513.42 479.66 85.03 o 17 -7 0 533.57 446.12 131.00 o 19 -7 0 360.60 211.74 194.91 o 21 -7 0 360.17 426.89 90.74 o 0 -6 0 984.40 1122.26 79.48 o 2 -6 0 1495.72 1502.21 65.40 o 4 -6 0 1237.03 1245.00 63.94 o 6 -6 0 705.72 758.71 54.25 o 8 -6 0 1221.67 1301.55 73.75 o 10 -6 0 902.52 916.42 49.97 o 12 -6 0 555.62 476.31 44.80 o 14 -6 0 222.10 187.15 31.10 o 16 -6 0 127.90 78.73 42.20 o 18 -6 0 49.13 51.31 30.60 o 20 -6 0 267.51 280.69 70.99 o 22 -6 0 280.96 382.66 82.40 o 24 -6 0 449.59 546.59 101.84 o 26 -6 0 439.60 662.10 112.13 o 1 -5 0 12.83 5.50 7.84 o 3 -5 0 537.33 571.46 40.02 o 5 -5 0 847.46 884.76 49.00 o 7 -5 0 1717.14 1822.24 118.13 o 9 -5 0 2358.83 2409.14 72.92 o 11 -5 0 989.47 960.29 43.74 o 13 -5 0 2618.72 2466.22 86.43 o 15 -5 0 3410.95 3469.68 216.10 o 17 -5 0 1025.76 1037.87 117.14 o 19 -5 0 644.59 585.60 92.94 o 21 -5 0 1272.18 1422.16 144.61 o 23 -5 0 750.36 815.75 112.50 o 25 -5 0 258.08 432.20 85.79 o 27 -5 0 75.11 78.14 42.39 o 29 -5 0 79.89 35.49 30.85 o 31 -5 0 22.60 56.69 35.37 o 0 -4 0 6105.13 6781.65 166.60 o 2 -4 0 5662.09 6128.31 123.48 o 4 -4 0 4365.86 4632.07 103.75 o 6 -4 0 2951.63 3191.36 84.74 o 8 -4 0 2500.74 2603.73 71.33 o 10 -4 0 964.80 925.18 47.50 o 12 -4 0 222.20 190.96 20.96 o 14 -4 0 409.35 458.38 58.51 o 16 -4 0 200.67 193.78 48.16 o 18 -4 0 490.15 585.60 83.03 o 20 -4 0 306.60 349.93 68.23 o 22 -4 0 197.46 174.59 48.54 o 24 -4 0 1186.21 1347.16 138.47 o 26 -4 0 868.21 909.56 117.90 o 28 -4 0 725.98 812.86 118.65 o 30 -4 0 850.12 819.13 121.41 o 32 -4 0 943.46 1082.27 148.88 o 34 -4 0 716.67 793.67 132.70 o 1 -3 0 843.49 839.91 37.99 o 3 -3 0 1044.49 1114.57 45.00 o 5 -3 0 2920.09 3126.61 73.48 o 7 -3 0 5957.79 6000.30 98.84 o 9 -3 0 6725.00 6682.12 234.61 o 11 -3 0 3118.86 3038.58 189.76 o 13 -3 0 3936.79 3966.27 175.84 o 15 -3 0 4324.81 4827.90 286.84 o 17 -3 0 2247.96 2253.10 130.90 o 19 -3 0 2320.48 2109.76 151.26 o 21 -3 0 488.32 461.43 32.28 o 23 -3 0 680.61 627.10 41.71 o 25 -3 0 79.84 73.36 16.42 o 27 -3 0 172.49 191.01 27.27 o 29 -3 0 42.89 21.67 10.21 o 31 -3 0 113.41 89.55 45.28 o 33 -3 0 12.07 6.90 19.82 o 35 -3 0 212.58 263.39 77.89 o 37 -3 0 251.79 298.25 88.92 o 0 -2 0 6186.27 6294.28 150.33 o 2 -2 0 2639.03 2657.00 58.62 o 4 -2 0 604.08 574.04 24.28 o 6 -2 0 3498.71 3450.33 84.12 o 8 -2 0 181.84 162.83 14.37 o 10 -2 0 1838.27 1775.37 142.55 o 12 -2 0 8305.59 8964.93 223.31 o 14 -2 0 2008.55 2085.23 82.69 o 16 -2 0 113.69 113.94 14.05 o 18 -2 0 867.14 800.45 59.54 o 20 -2 0 1878.22 1972.55 66.69 o 22 -2 0 4405.09 4620.68 155.07 o 24 -2 0 2759.20 2787.84 98.32 o 26 -2 0 1110.42 1157.37 76.08 o 28 -2 0 1659.22 1683.26 97.94 o 30 -2 0 2546.36 2680.67 131.04 o 32 -2 0 1412.07 1574.09 111.25 o 34 -2 0 634.36 735.39 74.66 o 36 -2 0 435.42 460.42 106.11 o 38 -2 0 120.00 105.61 50.92 o 1 -1 0 3752.88 4013.25 59.69 o 3 -1 0 9011.82 9083.75 140.83 o 5 -1 0 4214.96 4137.51 120.22 o 7 -1 0 355.81 314.37 15.79 o 9 -1 0 61.34 66.15 7.96 o 11 -1 0 1798.08 1704.02 60.45 o 13 -1 0 7394.51 7430.15 320.26 o 15 -1 0 19897.14 21530.90 366.11 o 17 -1 0 12159.36 12544.09 211.37 o 19 -1 0 7217.30 7399.05 171.07 o 21 -1 0 3308.19 3465.87 111.10 o 23 -1 0 1311.67 1358.51 77.77 o 25 -1 0 1142.82 1214.20 103.14 o 27 -1 0 682.38 727.51 67.84 o 29 -1 0 881.46 806.68 75.01 o 31 -1 0 396.04 347.30 51.88 o 33 -1 0 303.17 246.37 45.94 o 35 -1 0 236.85 233.33 48.06 o 37 -1 0 417.41 426.30 64.33 o 39 -1 0 259.44 254.95 50.98 o 4 0 0 8375.01 7164.49 300.39 o 6 0 0 28876.60 27724.31 320.76 o 8 0 0 804.05 914.66 34.15 o 10 0 0 4439.82 4048.46 83.18 o 12 0 0 846.02 860.09 40.14 o 14 0 0 2516.86 2732.75 90.92 o 16 0 0 564.05 544.83 36.97 o 18 0 0 2009.39 2193.12 69.25 o 20 0 0 388.58 539.08 35.91 o 22 0 0 516.60 636.31 41.18 o 24 0 0 16.22 71.51 16.34 o 26 0 0 55.73 55.36 16.26 o 28 0 0 595.63 624.52 53.03 o 30 0 0 857.05 975.72 129.56 o 32 0 0 1093.59 1108.42 97.49 o 34 0 0 1506.41 1637.86 135.27 o 36 0 0 572.14 668.83 82.15 o 38 0 0 415.03 545.61 75.55 o 40 0 0 101.64 82.28 51.55 o 1 1 0 3678.04 3845.94 89.93 o 7 1 0 542.63 521.25 20.53 o 9 1 0 121.08 82.03 12.54 o 11 1 0 2125.28 1939.65 73.62 o 13 1 0 7065.39 6516.43 167.69 o 15 1 0 18427.45 17672.80 387.81 o 17 1 0 12124.84 11328.08 265.46 o 19 1 0 7201.46 7062.87 235.67 o 21 1 0 3223.89 3118.55 138.55 o 23 1 0 1187.38 1230.40 64.01 o 25 1 0 1032.72 1040.72 72.36 o 27 1 0 696.07 698.11 62.21 o 29 1 0 836.62 887.17 73.58 o 31 1 0 394.97 380.75 49.99 o 33 1 0 324.53 306.96 46.78 o 35 1 0 264.06 289.10 74.50 o 37 1 0 446.48 595.88 107.86 o 39 1 0 294.61 333.12 85.79 o 0 2 0 4968.69 5134.78 153.64 o 2 2 0 1976.93 1915.20 96.45 o 4 2 0 590.60 521.17 49.48 o 6 2 0 3287.99 3167.54 145.24 o 8 2 0 71.03 40.89 13.67 o 10 2 0 1502.33 1639.52 83.03 o 12 2 0 7910.51 8245.63 207.82 o 14 2 0 1903.52 1983.80 94.07 o 16 2 0 115.84 134.83 26.46 o 18 2 0 887.83 809.54 54.43 o 20 2 0 1821.93 1806.11 73.94 o 22 2 0 4363.19 4348.01 108.40 o 24 2 0 2932.93 2948.05 92.94 o 26 2 0 978.73 1091.85 58.70 o 28 2 0 1697.22 1857.67 80.97 o 30 2 0 2740.65 3010.28 108.84 o 32 2 0 1322.79 1442.46 78.27 o 34 2 0 632.61 766.71 127.05 o 36 2 0 482.33 542.33 106.48 o 38 2 0 190.58 219.99 71.87 o 1 3 0 819.59 914.83 74.75 o 3 3 0 1018.15 1014.54 84.91 o 5 3 0 2735.02 2720.03 148.88 o 7 3 0 5607.43 5792.42 235.79 o 9 3 0 6974.79 6662.30 269.03 o 11 3 0 3396.19 2980.16 162.17 o 13 3 0 4269.31 2899.39 1273.66 o 15 3 0 4406.04 4674.81 280.44 o 17 3 0 2404.58 2166.35 99.85 o 19 3 0 2602.87 2530.05 265.14 o 21 3 0 510.33 511.49 51.17 o 23 3 0 931.17 927.74 143.67 o 25 3 0 100.52 98.50 35.49 o 27 3 0 140.41 133.24 35.81 o 29 3 0 45.18 30.12 18.84 o 31 3 0 110.81 73.87 41.14 o 33 3 0 10.34 2.51 21.95 o 35 3 0 190.34 203.56 71.37 o 37 3 0 205.72 193.28 73.50 o 2 4 0 5952.68 6252.92 238.80 o 10 4 0 1151.60 1010.02 109.37 o 12 4 0 220.22 232.84 39.85 o 14 4 0 423.34 422.82 53.93 o 16 4 0 192.56 176.85 51.05 o 18 4 0 516.32 386.15 45.15 o 20 4 0 212.27 202.67 33.18 o 22 4 0 103.43 66.92 21.39 o 24 4 0 1178.61 937.16 73.25 o 26 4 0 788.39 686.69 118.65 o 28 4 0 723.06 699.98 121.03 o 30 4 0 814.75 821.14 133.70 o 32 4 0 865.88 954.21 149.00 o 34 4 0 669.70 713.78 133.07 o 5 5 0 909.42 1000.74 106.86 o 7 5 0 1695.53 1707.25 146.12 o 9 5 0 2221.26 2160.77 172.46 o 11 5 0 946.13 1071.48 124.29 o 13 5 0 2520.98 2240.29 188.76 o 15 5 0 3404.51 3389.28 238.68 o 17 5 0 957.60 843.97 122.41 o 19 5 0 555.13 424.80 90.18 o 21 5 0 1295.50 1247.95 157.15 o 23 5 0 749.44 675.27 119.40 o 25 5 0 279.37 311.67 84.53 o 27 5 0 87.49 148.75 60.58 o 29 5 0 90.28 72.37 43.90 o 31 5 0 24.92 70.99 47.28 o 10 6 0 879.24 830.55 115.76 o 12 6 0 584.84 628.24 103.47 o 14 6 0 224.36 193.53 61.08 o 16 6 0 134.82 95.20 45.90 o 18 6 0 55.63 37.25 32.36 o 20 6 0 281.66 297.13 77.51 o 22 6 0 315.08 289.35 80.40 o 24 6 0 467.04 546.97 113.76 o 26 6 0 455.68 484.00 111.37 o -6 -8 1 78.28 13.01 20.61 o -4 -8 1 9.71 20.76 27.58 o -2 -8 1 35.43 38.24 18.19 o 0 -8 1 35.37 22.90 25.50 o 2 -8 1 15.75 12.70 14.61 o 4 -8 1 114.82 115.56 33.91 o 6 -8 1 243.77 262.41 51.41 o -19 -7 1 16.10 23.70 21.32 o -17 -7 1 9.81 4.77 23.45 o -15 -7 1 5.66 16.15 18.78 o -13 -7 1 7.37 -10.45 50.55 o -11 -7 1 232.58 203.60 55.59 o -9 -7 1 442.78 359.88 51.19 o -7 -7 1 633.16 610.41 68.89 o -5 -7 1 1297.39 1263.86 87.01 o -3 -7 1 1223.09 1238.19 85.45 o -1 -7 1 578.29 659.92 63.02 o 1 -7 1 458.32 482.05 53.50 o 3 -7 1 766.46 823.29 71.94 o 5 -7 1 640.16 688.65 61.79 o 7 -7 1 310.90 348.23 54.23 o 9 -7 1 183.99 183.27 40.45 o 11 -7 1 63.48 67.14 31.98 o 13 -7 1 3.92 -39.13 50.36 o 15 -7 1 17.88 -8.62 84.66 o 17 -7 1 26.38 24.25 26.93 o 19 -7 1 32.91 19.99 37.25 o -26 -6 1 176.83 335.88 83.53 o -24 -6 1 467.90 434.84 90.55 o -22 -6 1 596.26 716.79 109.12 o -20 -6 1 771.24 850.36 117.14 o -18 -6 1 813.80 915.83 116.89 o -16 -6 1 550.15 541.35 54.37 o -14 -6 1 884.33 900.30 69.33 o -12 -6 1 1830.36 1773.09 105.10 o -10 -6 1 1617.73 1567.03 79.16 o -8 -6 1 811.15 804.32 59.57 o -6 -6 1 1035.67 1042.29 66.86 o -4 -6 1 480.38 501.49 40.70 o -2 -6 1 95.05 81.35 15.55 o 0 -6 1 89.60 60.94 12.09 o 2 -6 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1679.48 77.04 o 9 -5 1 1853.45 1818.59 74.20 o 11 -5 1 450.98 442.23 70.77 o 13 -5 1 112.69 87.04 45.53 o 15 -5 1 324.20 267.75 95.76 o 17 -5 1 20.54 13.91 22.01 o 19 -5 1 615.04 556.51 82.10 o 21 -5 1 222.28 212.40 54.13 o 23 -5 1 1064.35 1003.36 180.17 o 25 -5 1 860.75 920.59 137.34 o 27 -5 1 776.61 798.72 230.71 o 29 -5 1 914.76 1120.07 241.63 o 31 -5 1 468.69 512.15 126.99 o -34 -4 1 52.70 31.61 23.58 o -32 -4 1 1.15 -13.92 27.97 o -30 -4 1 14.18 14.80 20.19 o -28 -4 1 269.39 204.94 60.70 o -26 -4 1 288.77 276.94 32.06 o -24 -4 1 1153.87 1104.68 89.68 o -22 -4 1 742.24 727.03 70.49 o -20 -4 1 607.11 585.67 84.66 o -18 -4 1 2964.96 2908.15 232.91 o -16 -4 1 863.47 904.03 51.17 o -14 -4 1 1294.22 1239.64 78.83 o -12 -4 1 2452.91 2477.84 88.13 o -10 -4 1 2287.33 2353.30 71.11 o -8 -4 1 1255.61 1305.05 54.09 o -6 -4 1 351.64 294.80 25.87 o -4 -4 1 328.96 359.93 29.17 o -2 -4 1 42.99 42.82 10.43 o 0 -4 1 306.73 283.65 26.16 o 2 -4 1 2375.80 2649.10 69.23 o 4 -4 1 5092.43 5650.86 112.46 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