data_2019792 _cell_angle_alpha 78.195 _cell_angle_beta 81.029 _cell_angle_gamma 75.883 _cell_length_a 10.7054 _cell_length_b 10.9330 _cell_length_c 16.7416 _exptl_crystal_F_000 916.00 _reflns_d_resolution_high 0.8220 _[local]_cod_data_source_file ov30573sup3.hkl _[local]_cod_data_source_block 3 _shelx_title ' mhal64 in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.09 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 1 0 0 21388.11 19332.15 922.72 o 2 0 0 3577.12 3376.16 77.78 o 3 0 0 23970.64 25980.09 623.97 o 4 0 0 24250.50 25862.24 580.74 o 5 0 0 700.48 877.11 22.86 o 6 0 0 6895.32 6815.42 159.77 o 7 0 0 14175.81 12996.62 184.74 o 8 0 0 860.75 817.65 15.75 o 9 0 0 209.42 203.18 8.78 o 10 0 0 4099.38 4232.41 94.47 o 11 0 0 1055.21 1105.44 27.76 o 12 0 0 161.02 162.27 8.53 o -12 1 0 139.28 148.24 7.05 o -11 1 0 271.71 309.30 9.47 o -10 1 0 11.13 14.71 4.35 o -9 1 0 475.25 476.38 18.01 o -8 1 0 2497.46 2314.28 47.13 o -7 1 0 22.55 28.86 3.68 o -6 1 0 2768.53 2644.68 63.30 o -5 1 0 10932.82 11698.75 269.79 o -4 1 0 12535.28 13586.05 316.03 o -3 1 0 494.68 639.97 16.60 o -2 1 0 2030.98 2210.24 50.10 o -1 1 0 13963.90 13633.54 296.39 o 0 1 0 1828.21 1460.39 32.86 o 1 1 0 16020.10 18397.86 433.29 o 2 1 0 41132.22 42563.25 1948.54 o 3 1 0 15319.01 18116.21 404.20 o 4 1 0 569.33 596.86 14.97 o 5 1 0 9342.21 9554.59 229.25 o 6 1 0 10050.98 10318.99 230.20 o 7 1 0 8.59 39.14 4.43 o 8 1 0 2283.38 2167.69 33.80 o 9 1 0 2806.26 2755.46 59.94 o 10 1 0 778.85 802.21 19.12 o 11 1 0 572.37 634.37 14.01 o 12 1 0 539.89 542.01 16.27 o -11 2 0 534.17 569.79 16.23 o -10 2 0 1466.86 1498.30 27.98 o -9 2 0 219.86 235.01 12.08 o -8 2 0 130.69 147.04 7.61 o -7 2 0 2107.81 1871.84 32.71 o -6 2 0 2356.72 1915.21 31.54 o -5 2 0 359.30 440.81 12.63 o -4 2 0 12712.02 13587.87 293.66 o -3 2 0 9271.08 8860.53 203.44 o -2 2 0 3793.96 4660.28 107.25 o -1 2 0 5969.86 7055.22 151.73 o 0 2 0 17074.43 15560.39 318.87 o 1 2 0 5760.02 6847.62 159.55 o 2 2 0 24254.88 29932.60 705.31 o 3 2 0 17770.66 18782.62 395.57 o 4 2 0 10822.12 11623.79 257.23 o 5 2 0 527.02 510.17 14.65 o 6 2 0 32.05 76.37 6.63 o 7 2 0 11775.24 10953.01 314.50 o 8 2 0 1436.92 1323.76 21.51 o 9 2 0 386.12 375.49 14.54 o 10 2 0 3042.92 3017.14 50.19 o 11 2 0 1133.80 1314.27 25.93 o 12 2 0 4.42 5.34 3.00 o -11 3 0 720.80 800.02 19.21 o -10 3 0 33.99 42.35 4.79 o -9 3 0 1827.77 1855.32 38.02 o -8 3 0 6139.44 6048.92 118.35 o -7 3 0 805.30 677.67 18.84 o -6 3 0 75.59 78.10 4.71 o -5 3 0 11462.86 10731.62 153.00 o -4 3 0 7098.90 6627.27 143.29 o -3 3 0 865.89 764.29 20.25 o -2 3 0 6519.86 7085.53 161.61 o -1 3 0 26565.95 29973.88 637.52 o 0 3 0 3077.57 2964.79 56.21 o 1 3 0 1327.94 2526.09 59.82 o 2 3 0 40975.00 46698.51 1037.79 o 3 3 0 21284.12 24067.42 524.31 o 4 3 0 1186.53 1753.26 41.19 o 5 3 0 10823.05 11965.62 276.92 o 6 3 0 12748.22 14066.76 348.08 o 7 3 0 669.78 705.52 21.05 o 8 3 0 515.92 528.19 13.70 o 9 3 0 2163.69 2040.00 45.73 o 10 3 0 1268.06 1341.02 22.95 o 11 3 0 16.53 20.43 3.47 o 12 3 0 1146.04 1201.81 29.29 o -11 4 0 92.23 88.20 7.33 o -10 4 0 1503.83 1551.11 30.03 o -9 4 0 1084.32 1065.30 32.34 o -8 4 0 817.99 792.56 22.15 o -7 4 0 1677.37 1570.14 30.29 o -6 4 0 4846.55 4489.89 69.91 o -5 4 0 23.38 31.23 3.55 o -4 4 0 3020.64 2871.08 59.51 o -3 4 0 20252.46 22444.16 463.19 o -2 4 0 8021.32 9187.09 209.12 o -1 4 0 2391.86 2538.08 47.41 o 0 4 0 6015.79 6223.14 122.71 o 1 4 0 43716.66 48568.33 1184.74 o 2 4 0 79.06 198.49 8.30 o 3 4 0 1728.07 1748.12 41.39 o 4 4 0 10016.27 9536.44 218.39 o 5 4 0 7342.90 8517.97 210.60 o 6 4 0 727.48 708.60 25.06 o 7 4 0 7552.85 7108.36 167.61 o 8 4 0 1654.29 1493.55 30.29 o 9 4 0 74.38 85.14 5.59 o 10 4 0 1395.24 1694.58 32.80 o 11 4 0 1953.31 2094.35 35.49 o 12 4 0 80.86 70.34 4.60 o -10 5 0 612.40 584.15 18.67 o -9 5 0 866.84 899.43 23.81 o -8 5 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379.33 12.85 o 4 6 0 10280.50 10714.69 213.93 o 5 6 0 3733.12 3475.70 75.79 o 6 6 0 38.45 34.30 4.74 o 7 6 0 1982.42 1896.13 31.17 o 8 6 0 4259.39 4162.91 60.43 o 9 6 0 72.96 84.51 4.95 o 10 6 0 346.40 378.52 11.22 o 11 6 0 835.88 879.56 17.52 o 12 6 0 37.41 36.29 3.45 o -9 7 0 319.17 337.92 20.40 o -8 7 0 3299.23 3295.88 58.41 o -7 7 0 3539.42 3527.36 68.22 o -6 7 0 165.44 178.71 10.80 o -5 7 0 244.46 298.08 18.32 o -4 7 0 3682.44 3568.37 63.96 o -3 7 0 402.90 346.63 10.22 o -2 7 0 1797.70 1568.03 25.17 o -1 7 0 8418.38 7954.57 108.42 o 0 7 0 13284.29 12839.84 178.79 o 1 7 0 861.63 968.18 16.76 o 2 7 0 4774.98 4072.69 60.89 o 3 7 0 10779.95 9756.73 141.35 o 4 7 0 1443.58 1395.50 22.61 o 5 7 0 4320.74 4262.52 62.51 o 6 7 0 8717.76 8175.61 123.99 o 7 7 0 3078.79 3154.63 48.32 o 8 7 0 30.32 34.52 4.03 o 9 7 0 3725.41 4033.54 58.27 o 10 7 0 2055.57 2228.30 37.05 o 11 7 0 280.97 261.69 8.28 o 12 7 0 584.69 575.40 32.46 o -8 8 0 368.61 337.64 14.79 o -7 8 0 224.12 221.68 8.20 o -6 8 0 1536.77 1614.66 46.82 o -5 8 0 1764.59 1918.55 47.88 o -4 8 0 983.40 974.17 26.38 o -3 8 0 1375.33 1451.18 38.31 o -2 8 0 3100.27 3041.25 63.88 o -1 8 0 15.39 41.86 5.29 o 0 8 0 73.12 83.66 6.21 o 1 8 0 3442.60 3428.88 55.45 o 2 8 0 5927.87 5838.61 88.80 o 3 8 0 2.43 18.08 4.21 o 4 8 0 1601.03 1586.69 26.57 o 5 8 0 1229.14 1158.14 21.82 o 6 8 0 919.77 872.40 23.33 o 7 8 0 43.14 60.84 5.47 o 8 8 0 2639.61 2860.83 64.02 o 9 8 0 511.44 528.33 12.20 o 10 8 0 7.72 4.05 3.00 o 11 8 0 610.90 614.87 18.06 o -7 9 0 1134.74 1089.22 34.72 o -6 9 0 39.68 30.45 4.26 o -5 9 0 614.19 680.55 19.30 o -4 9 0 5003.03 5124.48 112.43 o -3 9 0 786.53 828.46 27.59 o -2 9 0 108.53 103.65 8.81 o -1 9 0 6054.74 6219.95 140.49 o 0 9 0 2117.58 1972.52 56.40 o 1 9 0 333.58 406.90 18.21 o 2 9 0 1085.94 996.65 22.34 o 3 9 0 4059.75 3777.22 69.22 o 4 9 0 622.54 617.31 26.25 o 5 9 0 178.83 183.49 9.60 o 6 9 0 3647.32 4064.86 105.41 o 7 9 0 3313.17 3377.46 56.88 o 8 9 0 1.56 10.60 2.98 o 9 9 0 1128.71 1255.80 23.60 o 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