data_2020056 _cell_angle_alpha 68.550 _cell_angle_beta 81.603 _cell_angle_gamma 76.089 _cell_length_a 11.1554 _cell_length_b 11.5090 _cell_length_c 13.6722 _exptl_crystal_F_000 753.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file wq3091IIsup3.hkl _cod_data_source_block II _shelx_title ' CF solution in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.53 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 2 0 0 86.27 157.86 15.63 o 3 0 0 735.53 801.33 23.72 o 4 0 0 169.10 159.35 19.16 o 5 0 0 133.68 224.29 13.70 o 6 0 0 536.25 401.47 23.19 o 7 0 0 1544.34 1525.73 45.41 o 8 0 0 2143.11 2001.18 54.05 o 9 0 0 780.70 774.64 35.32 o 10 0 0 5.87 -1.05 7.02 o 11 0 0 226.57 261.62 36.91 o 12 0 0 1.14 10.18 12.47 o 13 0 0 0.32 -13.81 14.91 o -13 1 0 163.01 158.19 31.45 o -12 1 0 80.01 70.26 21.72 o -11 1 0 104.19 72.97 19.41 o -10 1 0 94.77 98.15 20.64 o -9 1 0 8.49 2.28 6.54 o -8 1 0 93.91 68.00 11.87 o -7 1 0 124.11 113.80 16.63 o -6 1 0 385.63 418.43 21.54 o -5 1 0 1147.02 1116.70 37.03 o -4 1 0 1536.89 1602.14 39.61 o -3 1 0 1475.23 1656.41 85.15 o -2 1 0 133.57 165.55 12.08 o -1 1 0 1812.08 3350.97 61.83 o 2 1 0 2683.25 2499.79 188.53 o 3 1 0 25.27 38.64 6.30 o 4 1 0 473.42 483.61 19.69 o 5 1 0 93.30 130.96 16.53 o 6 1 0 433.96 396.35 24.48 o 7 1 0 469.24 364.01 45.79 o 8 1 0 10.82 2.79 5.23 o 9 1 0 243.55 222.98 19.87 o 10 1 0 929.63 930.03 42.61 o 11 1 0 13.61 9.57 5.86 o 12 1 0 62.42 59.40 19.41 o 13 1 0 439.67 403.73 50.57 o -12 2 0 70.12 74.50 31.82 o -11 2 0 369.52 387.00 45.37 o -10 2 0 151.68 135.95 25.61 o -9 2 0 1078.71 1194.06 69.95 o -8 2 0 389.40 396.73 19.58 o -7 2 0 41.90 28.32 5.34 o -6 2 0 3440.86 2938.53 177.14 o -5 2 0 3331.53 3606.00 75.40 o -4 2 0 178.55 201.45 9.81 o -3 2 0 3508.33 4316.40 65.68 o -2 2 0 2165.04 2296.62 49.46 o -1 2 0 20864.45 23247.19 428.32 o 0 2 0 1699.54 2701.29 41.49 o 1 2 0 12.40 77.41 7.62 o 2 2 0 3880.67 5317.45 51.41 o 3 2 0 90.89 40.47 4.84 o 4 2 0 2998.90 3686.73 53.82 o 5 2 0 2041.66 2420.59 42.97 o 6 2 0 2115.39 2039.73 75.86 o 7 2 0 422.10 413.57 41.16 o 8 2 0 2031.11 1807.03 63.59 o 9 2 0 429.71 460.07 29.06 o 10 2 0 403.09 320.67 26.03 o 11 2 0 7.40 8.30 7.39 o 12 2 0 245.00 212.05 34.94 o 13 2 0 21.70 -5.08 12.18 o -12 3 0 25.69 9.49 18.40 o -11 3 0 3.98 5.10 16.20 o -10 3 0 319.92 287.60 59.29 o -9 3 0 83.84 117.09 34.11 o -8 3 0 24.74 6.20 14.04 o -7 3 0 1312.93 1049.41 155.12 o -6 3 0 195.67 193.25 35.78 o -5 3 0 34.88 15.11 12.45 o -4 3 0 620.90 737.55 41.62 o -3 3 0 1175.70 1249.39 62.29 o -2 3 0 145.71 173.37 8.33 o -1 3 0 308.01 194.88 8.65 o 0 3 0 2212.88 2341.77 32.59 o 1 3 0 5119.44 6346.56 91.89 o 2 3 0 25.90 0.61 9.20 o 3 3 0 50.70 89.70 6.15 o 4 3 0 3344.86 3450.90 47.00 o 5 3 0 3501.44 4408.77 59.80 o 6 3 0 2567.38 2605.61 69.86 o 7 3 0 12.17 5.54 4.53 o 8 3 0 2366.79 1990.73 67.88 o 9 3 0 373.15 315.96 25.08 o 10 3 0 75.61 78.22 12.92 o 11 3 0 18.33 15.75 6.34 o 12 3 0 51.62 61.31 13.36 o 13 3 0 64.47 46.07 24.93 o -12 4 0 208.93 219.02 62.46 o -11 4 0 108.09 122.41 39.97 o -10 4 0 239.99 216.26 51.41 o -9 4 0 866.92 866.56 94.16 o -8 4 0 257.96 254.98 48.48 o -7 4 0 30.65 -0.52 10.70 o -6 4 0 1007.68 979.77 81.60 o -5 4 0 1796.00 1767.79 102.43 o -4 4 0 899.66 793.83 40.43 o -3 4 0 1387.58 1370.79 33.14 o -2 4 0 65.50 76.22 7.34 o -1 4 0 24.52 11.41 2.81 o 0 4 0 1625.71 1723.59 46.87 o 1 4 0 168.31 166.16 19.30 o 2 4 0 23.56 54.54 8.60 o 3 4 0 7896.48 8025.14 124.46 o 4 4 0 642.32 682.45 18.51 o 5 4 0 2529.00 2482.18 46.98 o 6 4 0 530.32 617.80 25.20 o 7 4 0 77.33 98.71 23.17 o 8 4 0 11.98 16.65 5.93 o 9 4 0 15.97 10.12 16.05 o 10 4 0 3.43 3.01 9.33 o 11 4 0 246.62 245.46 24.78 o 12 4 0 408.03 354.83 31.08 o 13 4 0 0.00 -5.06 9.96 o -11 5 0 25.48 89.84 35.72 o -10 5 0 35.02 53.48 27.91 o -9 5 0 1.16 -25.23 25.23 o -8 5 0 1793.26 1982.68 139.90 o -7 5 0 304.03 365.71 54.66 o -6 5 0 77.62 114.06 28.96 o -5 5 0 13.05 10.16 10.08 o -4 5 0 268.69 247.55 10.76 o -3 5 0 335.80 303.39 12.27 o -2 5 0 683.24 713.20 27.77 o -1 5 0 8609.01 8386.38 127.67 o 0 5 0 190.51 180.34 9.29 o 1 5 0 228.98 229.41 10.04 o 2 5 0 1034.68 1126.14 66.95 o 3 5 0 561.27 652.86 50.66 o 4 5 0 149.58 146.74 14.40 o 5 5 0 4643.48 4988.95 109.48 o 6 5 0 46.83 57.88 7.37 o 7 5 0 357.63 321.99 26.70 o 8 5 0 599.67 572.53 34.39 o 9 5 0 1.87 -0.08 6.20 o 10 5 0 1133.43 1197.96 59.98 o 11 5 0 7.64 -6.22 13.08 o 12 5 0 19.68 0.28 9.44 o 13 5 0 130.75 130.32 20.19 o -10 6 0 31.07 28.70 17.20 o -9 6 0 16.03 38.59 24.03 o -8 6 0 248.12 193.85 43.98 o -7 6 0 70.76 55.63 23.01 o -6 6 0 492.12 609.09 69.82 o -5 6 0 309.03 340.80 21.98 o -4 6 0 343.44 284.67 13.16 o -3 6 0 108.51 199.53 13.90 o -2 6 0 1209.87 1294.11 42.46 o -1 6 0 482.69 630.25 23.95 o 0 6 0 53.70 95.19 8.55 o 1 6 0 484.77 326.96 11.93 o 2 6 0 3339.90 2816.78 119.51 o 3 6 0 232.99 227.98 32.97 o 4 6 0 1.65 -7.86 7.86 o 5 6 0 987.02 789.45 30.02 o 6 6 0 179.46 276.80 14.78 o 7 6 0 4.57 11.59 4.55 o 8 6 0 69.70 56.24 12.33 o 9 6 0 371.45 489.71 29.60 o 10 6 0 104.11 71.28 11.89 o 11 6 0 125.20 77.05 15.93 o 12 6 0 150.19 172.51 26.68 o 13 6 0 78.52 74.58 28.97 o -10 7 0 11.46 -6.00 24.62 o -9 7 0 12.70 26.60 17.66 o -8 7 0 7.60 5.87 17.05 o -7 7 0 151.20 110.59 34.70 o -6 7 0 236.09 243.78 45.88 o -5 7 0 348.31 338.44 32.90 o -4 7 0 1016.35 1066.19 55.82 o -3 7 0 534.54 612.56 26.33 o -2 7 0 1313.80 1311.73 45.72 o -1 7 0 380.41 402.79 16.09 o 0 7 0 170.37 223.17 13.47 o 1 7 0 474.09 319.24 12.02 o 2 7 0 713.86 710.17 70.00 o 3 7 0 2093.28 1978.23 106.87 o 4 7 0 1942.96 1895.96 104.31 o 5 7 0 1223.00 1280.99 84.56 o 6 7 0 386.68 255.35 35.75 o 7 7 0 235.44 234.94 21.08 o 8 7 0 281.43 282.54 25.84 o 9 7 0 63.04 24.49 13.73 o 10 7 0 11.28 7.44 16.40 o 11 7 0 289.16 433.37 37.85 o 12 7 0 21.78 19.92 10.68 o -9 8 0 45.65 65.19 29.47 o -8 8 0 368.29 391.65 43.39 o -7 8 0 12.25 46.32 16.57 o -6 8 0 107.69 121.85 21.91 o -5 8 0 1.94 14.81 9.49 o -4 8 0 1487.38 1555.80 58.05 o -3 8 0 53.28 62.83 11.14 o -2 8 0 1063.53 1121.90 45.01 o -1 8 0 24.15 2.68 5.24 o 0 8 0 2146.50 1966.65 42.68 o 1 8 0 7.06 -1.82 8.49 o 2 8 0 19.09 25.45 13.02 o 3 8 0 749.93 688.72 68.03 o 4 8 0 2.30 0.06 11.15 o 5 8 0 22.98 17.36 10.99 o 6 8 0 148.22 139.93 29.42 o 7 8 0 441.85 553.51 60.62 o 8 8 0 103.68 125.47 29.72 o 9 8 0 2.34 3.89 9.66 o 10 8 0 0.10 4.61 9.97 o 11 8 0 141.96 78.07 17.28 o 12 8 0 0.70 12.42 9.25 o -8 9 0 2.94 -2.29 12.79 o -7 9 0 127.97 144.44 27.70 o -6 9 0 25.98 22.25 14.22 o -5 9 0 628.96 577.98 38.81 o -4 9 0 520.65 553.04 36.27 o -3 9 0 99.39 97.58 15.14 o -2 9 0 1.11 -8.13 8.13 o -1 9 0 488.07 454.94 46.26 o 0 9 0 0.07 -1.98 5.67 o 1 9 0 7.25 -10.31 10.31 o 2 9 0 2118.06 1896.22 82.95 o 3 9 0 42.28 105.88 30.46 o 4 9 0 742.56 749.99 74.00 o 5 9 0 213.11 238.65 42.65 o 6 9 0 247.02 229.95 41.97 o 7 9 0 2.78 -9.00 11.22 o 8 9 0 14.00 -1.30 11.58 o 9 9 0 200.06 180.60 25.93 o 10 9 0 90.15 84.19 18.36 o 11 9 0 234.88 194.53 40.02 o -6 10 0 90.83 79.92 17.56 o -5 10 0 6.60 15.80 12.75 o -4 10 0 0.27 -4.45 7.69 o -3 10 0 417.51 448.67 33.28 o -2 10 0 27.58 17.77 14.59 o -1 10 0 1.82 31.68 19.12 o 0 10 0 1.72 16.33 14.09 o 1 10 0 199.20 216.08 30.37 o 2 10 0 500.66 412.95 50.02 o 3 10 0 100.54 95.01 29.16 o 4 10 0 300.20 302.76 49.77 o 5 10 0 10.69 -5.80 14.89 o 6 10 0 126.53 134.04 29.69 o 7 10 0 7.02 -9.89 11.58 o 8 10 0 32.74 39.37 18.80 o 9 10 0 88.56 129.95 23.85 o 10 10 0 1.04 11.54 11.00 o 11 10 0 0.25 -3.03 13.61 o -5 11 0 5.98 1.32 9.67 o -4 11 0 54.22 9.88 14.88 o -3 11 0 54.64 8.96 13.44 o -2 11 0 3.30 7.03 14.32 o -1 11 0 137.44 121.69 32.04 o 0 11 0 182.28 185.28 30.67 o 1 11 0 307.19 272.14 35.86 o 2 11 0 0.89 -7.63 24.40 o 3 11 0 16.26 -5.31 11.21 o 4 11 0 274.38 226.09 46.97 o 5 11 0 16.71 0.42 18.22 o 6 11 0 283.80 330.26 56.45 o 7 11 0 7.03 -24.36 24.36 o 8 11 0 285.39 334.05 38.71 o 9 11 0 2.65 -12.44 12.53 o 10 11 0 48.55 25.49 13.68 o -3 12 0 111.70 145.81 40.74 o -2 12 0 15.03 -10.92 16.90 o -1 12 0 1.45 -4.74 15.33 o 0 12 0 90.70 91.33 39.89 o 1 12 0 5.10 -33.48 33.48 o 2 12 0 6.54 15.66 12.50 o 3 12 0 457.40 463.96 69.46 o 4 12 0 9.57 5.30 13.38 o 5 12 0 182.19 158.37 40.08 o 6 12 0 1.03 -12.66 21.92 o 7 12 0 82.44 112.32 23.45 o 8 12 0 3.52 -16.77 16.77 o 0 13 0 19.86 7.56 28.75 o 1 13 0 11.82 -8.54 28.78 o 2 13 0 9.29 22.16 11.94 o 3 13 0 11.94 0.61 12.52 o 4 13 0 18.01 22.23 12.23 o 5 13 0 8.69 21.73 11.09 o -3 -13 1 114.08 148.15 44.85 o -2 -13 1 4.47 -8.58 22.37 o -7 -12 1 276.51 382.46 63.96 o -6 -12 1 28.03 -1.27 18.58 o -5 -12 1 151.11 156.43 42.42 o -4 -12 1 33.54 53.46 27.04 o -3 -12 1 2.23 6.44 16.79 o -2 -12 1 5.82 -10.89 19.36 o -1 -12 1 99.67 66.63 19.56 o 0 -12 1 3.20 -3.80 10.98 o 1 -12 1 198.79 207.64 35.01 o 2 -12 1 16.50 30.24 20.30 o -9 -11 1 0.40 25.97 17.79 o -8 -11 1 230.35 213.86 46.80 o -7 -11 1 1.26 20.95 20.11 o -6 -11 1 0.49 -15.18 15.18 o -5 -11 1 105.14 149.84 38.36 o -4 -11 1 25.19 9.15 16.13 o -3 -11 1 113.67 133.04 38.80 o -2 -11 1 259.59 298.02 38.11 o -1 -11 1 14.47 1.40 12.65 o 0 -11 1 300.33 279.21 36.87 o 1 -11 1 37.18 53.13 24.32 o 2 -11 1 1.62 -1.04 12.63 o 3 -11 1 198.21 202.25 43.74 o 4 -11 1 14.15 -8.82 22.71 o -10 -10 1 22.20 34.67 12.10 o -9 -10 1 35.76 6.76 12.00 o -8 -10 1 172.43 223.96 46.62 o -7 -10 1 101.85 90.32 27.95 o -6 -10 1 134.60 128.97 33.17 o -5 -10 1 123.82 115.47 30.82 o -4 -10 1 56.11 46.79 22.95 o -3 -10 1 77.16 113.50 31.72 o -2 -10 1 37.77 11.96 8.34 o -1 -10 1 40.12 -9.84 11.15 o 0 -10 1 709.75 691.71 54.29 o 1 -10 1 146.22 169.29 35.95 o 2 -10 1 31.39 49.69 22.45 o 3 -10 1 62.90 35.85 16.49 o 4 -10 1 58.01 57.56 24.30 o 5 -10 1 183.54 169.23 28.31 o 6 -10 1 0.19 10.13 22.10 o -11 -9 1 0.48 -16.79 21.16 o -10 -9 1 58.77 87.92 16.06 o -9 -9 1 2.30 3.56 16.39 o -8 -9 1 319.52 265.21 45.72 o -7 -9 1 239.43 204.19 41.36 o -6 -9 1 523.43 517.41 66.22 o -5 -9 1 121.10 151.17 33.07 o -4 -9 1 82.59 77.66 26.17 o -3 -9 1 381.39 378.99 55.63 o -2 -9 1 135.23 181.27 26.88 o -1 -9 1 3.16 6.50 8.08 o 0 -9 1 28.61 23.46 13.66 o 1 -9 1 604.80 553.58 56.24 o 2 -9 1 440.47 460.50 36.01 o 3 -9 1 61.65 63.15 15.19 o 4 -9 1 526.60 482.90 34.07 o 5 -9 1 256.01 275.40 26.39 o 6 -9 1 60.23 44.27 20.86 o 7 -9 1 0.47 -5.23 9.61 o -12 -8 1 128.49 121.02 44.78 o -11 -8 1 91.59 48.80 18.37 o -10 -8 1 16.86 -1.51 8.21 o -9 -8 1 0.38 -4.34 13.23 o -8 -8 1 82.53 128.43 31.20 o -7 -8 1 97.99 92.56 26.75 o -6 -8 1 3.94 -13.16 15.98 o -5 -8 1 1.74 -13.91 13.91 o -4 -8 1 967.07 857.12 78.39 o -3 -8 1 85.25 84.66 27.76 o -2 -8 1 24.08 15.18 8.79 o -1 -8 1 11.59 8.46 7.83 o 0 -8 1 59.49 75.23 11.49 o 1 -8 1 61.92 39.26 12.64 o 2 -8 1 96.13 63.76 13.02 o 3 -8 1 2.23 2.56 5.40 o 4 -8 1 3.36 4.56 10.15 o 5 -8 1 590.25 624.47 37.91 o 6 -8 1 94.09 93.27 19.66 o 7 -8 1 224.59 271.69 34.27 o 8 -8 1 0.79 -2.73 15.05 o -12 -7 1 102.97 86.54 21.65 o -11 -7 1 1.80 0.70 9.67 o -10 -7 1 196.49 194.63 29.85 o -9 -7 1 171.38 184.98 36.05 o -8 -7 1 510.10 546.72 60.72 o -7 -7 1 3.23 -3.00 7.02 o -6 -7 1 126.14 72.31 24.54 o -5 -7 1 765.10 765.56 69.73 o -4 -7 1 164.97 129.98 29.08 o -3 -7 1 12.40 28.39 17.37 o -2 -7 1 73.16 83.88 15.81 o -1 -7 1 291.87 355.00 24.14 o 0 -7 1 451.73 483.55 20.82 o 1 -7 1 91.18 76.08 9.26 o 2 -7 1 300.84 263.60 15.35 o 3 -7 1 1363.93 1248.87 36.79 o 4 -7 1 271.55 257.87 27.20 o 5 -7 1 74.69 101.25 18.22 o 6 -7 1 242.95 239.88 28.72 o 7 -7 1 2.89 21.68 11.28 o 8 -7 1 85.03 103.20 32.50 o 9 -7 1 355.67 341.56 67.00 o -13 -6 1 383.95 458.15 46.10 o -12 -6 1 72.27 112.78 34.80 o -11 -6 1 4.62 7.70 6.74 o -10 -6 1 120.81 110.03 13.74 o -9 -6 1 69.40 52.66 12.23 o -8 -6 1 53.49 49.06 12.63 o -7 -6 1 12.64 -4.40 11.03 o -6 -6 1 719.65 643.18 33.82 o -5 -6 1 2925.91 2506.98 98.03 o -4 -6 1 587.54 541.69 54.47 o -3 -6 1 454.84 477.92 51.07 o -2 -6 1 955.48 882.79 69.68 o -1 -6 1 14.70 0.63 3.05 o 0 -6 1 23.62 1.42 2.81 o 1 -6 1 538.60 608.00 33.64 o 2 -6 1 1635.02 1394.60 34.10 o 3 -6 1 33.19 25.12 4.44 o 4 -6 1 980.72 895.79 25.40 o 5 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100.62 15.66 o -9 -4 1 1112.06 974.34 38.08 o -8 -4 1 36.30 12.15 5.95 o -7 -4 1 855.07 887.45 44.73 o -6 -4 1 87.80 145.09 12.37 o -5 -4 1 5.00 4.66 3.58 o -4 -4 1 1229.29 1225.25 57.60 o -3 -4 1 255.69 207.24 11.13 o -2 -4 1 704.43 822.45 31.69 o -1 -4 1 625.28 546.95 16.21 o 0 -4 1 388.72 327.48 11.57 o 1 -4 1 243.48 282.00 10.92 o 2 -4 1 348.74 359.63 13.73 o 3 -4 1 64.58 74.43 6.34 o 4 -4 1 5335.46 5435.50 126.67 o 5 -4 1 268.19 351.31 16.73 o 6 -4 1 29.89 22.73 12.17 o 7 -4 1 1076.05 1086.47 94.01 o 8 -4 1 289.52 340.06 56.94 o 9 -4 1 822.21 747.70 88.02 o 10 -4 1 97.24 147.69 43.76 o 11 -4 1 8.13 -28.21 28.21 o -13 -3 1 98.02 44.77 31.89 o -12 -3 1 588.23 576.46 38.52 o -11 -3 1 15.94 9.47 7.68 o -10 -3 1 854.84 668.32 46.07 o -9 -3 1 439.10 406.65 28.06 o -8 -3 1 544.72 658.80 35.37 o -7 -3 1 730.22 787.64 36.00 o -6 -3 1 575.54 754.21 37.72 o -5 -3 1 3272.02 3226.47 60.31 o -4 -3 1 18.82 62.02 8.37 o -3 -3 1 1278.84 1329.61 34.67 o -2 -3 1 489.78 514.00 20.86 o -1 -3 1 699.67 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