data_2019735 _cell_angle_alpha 110.195 _cell_angle_beta 95.785 _cell_angle_gamma 105.564 _cell_length_a 10.2800 _cell_length_b 11.6370 _cell_length_c 14.0520 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file ov3055VIsup3.hkl _[local]_cod_data_source_block VI _shelx_title ' MS532 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.66 _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 5 0 0 5576.86 5194.11 46.84 o 6 0 0 729.43 734.35 40.35 o 7 0 0 2065.91 2108.91 152.92 o 8 0 0 536.52 523.74 118.97 o 9 0 0 209.92 168.30 53.50 o 10 0 0 588.21 468.49 108.48 o 11 0 0 503.65 421.93 154.77 o -11 1 0 129.10 110.07 24.21 o -10 1 0 142.80 129.14 39.26 o -9 1 0 74.89 85.73 32.12 o -8 1 0 2421.11 2604.68 119.89 o -7 1 0 7069.56 7375.74 132.87 o -6 1 0 2542.22 2609.24 137.45 o -5 1 0 9.68 19.16 14.04 o -3 1 0 152.86 199.99 21.36 o 2 1 0 165.13 170.51 13.09 o 3 1 0 6393.98 6167.42 45.81 o 4 1 0 1726.66 1814.89 41.24 o 5 1 0 6640.03 7057.22 90.55 o 6 1 0 246.60 228.57 26.39 o 7 1 0 1201.34 1177.72 51.54 o 8 1 0 3927.98 3324.09 444.22 o 9 1 0 7.85 20.29 16.30 o 10 1 0 128.82 81.51 28.37 o 11 1 0 25.48 29.04 54.56 o -11 2 0 149.54 146.96 34.78 o -10 2 0 80.45 122.96 31.35 o -9 2 0 80.92 53.38 19.44 o -8 2 0 488.90 528.35 103.52 o -7 2 0 839.61 923.68 102.44 o -6 2 0 1366.10 1305.69 117.72 o -5 2 0 11250.85 11431.94 119.19 o -4 2 0 2936.01 2730.59 57.63 o -3 2 0 2.37 12.05 3.49 o -2 2 0 981.79 910.10 19.32 o -1 2 0 42.72 39.39 4.72 o 0 2 0 6071.63 6087.43 189.06 o 4 2 0 3488.10 3759.53 43.37 o 5 2 0 2768.12 2634.50 106.52 o 6 2 0 15.18 10.93 6.89 o 7 2 0 4216.87 4362.90 120.98 o 8 2 0 24.08 12.33 7.49 o 9 2 0 724.08 648.87 120.03 o 10 2 0 110.23 74.55 30.99 o -12 3 0 294.47 243.23 44.18 o -11 3 0 207.27 197.89 41.17 o -10 3 0 384.86 363.25 48.33 o -9 3 0 4265.98 4666.40 155.99 o -8 3 0 981.97 1037.30 116.28 o -7 3 0 3093.95 3486.80 130.16 o -6 3 0 205.72 214.98 21.83 o -5 3 0 880.57 990.19 63.41 o -4 3 0 8090.61 7887.24 57.54 o -3 3 0 147.20 152.48 12.40 o -2 3 0 215.68 237.85 11.70 o -1 3 0 380.76 387.80 19.95 o 0 3 0 2859.68 2698.96 47.24 o 1 3 0 3685.30 3288.41 34.98 o 2 3 0 141.20 165.42 17.27 o 3 3 0 12244.73 12088.24 152.78 o 4 3 0 269.81 135.58 45.75 o 5 3 0 877.02 869.25 85.78 o 6 3 0 128.71 168.51 37.00 o 7 3 0 682.94 664.65 68.50 o 8 3 0 5331.30 5566.64 288.97 o 9 3 0 109.23 75.91 35.07 o 10 3 0 5.46 25.61 48.30 o -12 4 0 195.82 218.11 31.79 o -11 4 0 1201.69 1261.56 94.25 o -10 4 0 754.48 831.04 113.86 o -9 4 0 338.31 324.22 74.20 o -8 4 0 2.25 9.43 3.46 o -7 4 0 86.50 57.41 11.15 o -6 4 0 147.69 124.59 19.09 o -5 4 0 13464.96 13811.65 117.06 o -4 4 0 9778.27 10045.50 87.72 o -3 4 0 2153.66 1959.63 41.20 o -2 4 0 3252.47 3318.82 32.61 o -1 4 0 4232.48 4057.68 38.86 o 0 4 0 1556.02 1360.78 35.16 o 1 4 0 4001.46 3838.08 44.14 o 2 4 0 5422.22 5896.79 68.11 o 3 4 0 80.78 77.98 15.71 o 4 4 0 4518.40 4746.14 100.67 o 5 4 0 68.68 24.39 36.10 o 6 4 0 9.69 35.44 20.14 o 7 4 0 425.18 377.74 79.69 o 8 4 0 174.53 139.94 27.58 o 9 4 0 438.44 398.26 92.66 o -12 5 0 954.98 882.09 183.43 o -11 5 0 39.32 57.03 22.37 o -10 5 0 261.05 271.80 68.69 o -9 5 0 3121.29 3381.34 161.82 o -8 5 0 852.52 856.98 66.16 o -7 5 0 979.57 931.91 64.79 o -6 5 0 1687.33 1678.31 61.42 o -5 5 0 443.31 426.73 40.85 o -4 5 0 5251.96 4658.06 299.01 o -3 5 0 3181.98 3199.49 76.56 o -2 5 0 1298.75 1184.85 38.00 o -1 5 0 402.86 378.50 35.05 o 0 5 0 230.70 216.88 29.94 o 1 5 0 266.96 363.60 41.42 o 2 5 0 609.42 502.74 48.39 o 3 5 0 8100.65 8043.63 121.42 o 4 5 0 1130.76 1193.99 70.76 o 5 5 0 57.94 51.44 22.19 o 6 5 0 224.14 85.25 83.83 o 7 5 0 91.85 58.28 27.11 o 8 5 0 331.59 349.69 75.49 o 9 5 0 174.49 168.35 74.45 o -12 6 0 0.07 13.83 17.65 o -11 6 0 1009.16 1113.88 129.76 o -10 6 0 28.61 26.40 13.22 o -9 6 0 383.74 406.32 52.35 o -8 6 0 1248.70 1163.46 65.68 o -7 6 0 103.34 92.77 19.39 o -6 6 0 251.10 206.10 28.60 o -5 6 0 221.89 199.44 33.83 o -4 6 0 3192.76 3124.88 113.68 o -3 6 0 718.48 729.71 41.64 o -2 6 0 288.21 375.07 39.00 o -1 6 0 12894.36 12145.93 263.40 o 0 6 0 4052.23 4220.68 85.40 o 1 6 0 4051.98 4190.16 95.54 o 2 6 0 151.06 173.71 25.93 o 3 6 0 216.16 320.38 43.91 o 4 6 0 4230.41 4503.14 137.32 o 5 6 0 31.43 47.25 18.98 o 6 6 0 161.89 179.54 40.55 o 7 6 0 4.28 2.33 17.47 o 8 6 0 203.18 154.04 42.40 o -11 7 0 379.70 375.20 103.40 o -10 7 0 128.53 186.90 53.08 o -9 7 0 1873.62 2008.35 79.45 o -8 7 0 2256.98 2280.26 135.19 o -7 7 0 10.03 24.15 11.37 o -6 7 0 472.26 508.14 75.34 o -5 7 0 5.47 28.16 19.07 o -4 7 0 1498.45 1437.61 83.27 o -3 7 0 5986.32 6191.63 76.29 o -2 7 0 1450.20 1540.70 74.92 o -1 7 0 886.13 887.14 57.15 o 0 7 0 127.17 155.74 22.34 o 1 7 0 60.63 90.69 18.31 o 2 7 0 5.05 11.30 12.92 o 3 7 0 4136.82 4253.67 138.54 o 4 7 0 2390.32 2481.11 106.82 o 5 7 0 267.42 289.40 43.70 o 6 7 0 551.58 514.18 62.07 o 7 7 0 1609.56 1493.72 104.55 o -11 8 0 58.51 32.14 29.55 o -10 8 0 120.84 136.06 45.89 o -9 8 0 24.37 24.93 15.61 o -8 8 0 424.33 398.46 68.44 o -7 8 0 182.02 180.66 34.48 o -6 8 0 2219.60 2390.35 143.11 o -5 8 0 1682.81 1762.73 129.35 o -4 8 0 6679.32 6539.63 263.47 o -3 8 0 78.00 69.51 12.36 o -2 8 0 1069.70 1005.77 67.33 o -1 8 0 5578.36 5865.50 131.26 o 0 8 0 874.95 849.68 84.56 o 1 8 0 837.00 814.40 92.17 o 2 8 0 1935.34 1822.25 97.60 o 3 8 0 4.03 17.79 13.01 o 4 8 0 572.11 552.30 71.30 o 5 8 0 709.47 737.19 65.51 o 6 8 0 714.76 703.53 91.51 o -11 9 0 238.26 265.36 76.85 o -10 9 0 30.29 35.53 33.19 o -9 9 0 52.96 50.93 18.18 o -8 9 0 5186.56 5991.85 153.44 o -7 9 0 12.93 24.15 16.97 o -6 9 0 117.74 142.05 37.90 o -5 9 0 440.24 469.12 72.76 o -4 9 0 3.08 7.81 5.21 o -3 9 0 947.00 854.57 68.92 o -2 9 0 157.95 213.36 35.75 o -1 9 0 2416.61 2384.94 89.43 o 0 9 0 309.50 322.71 45.81 o 1 9 0 80.01 73.95 18.88 o 2 9 0 367.13 340.87 45.18 o 3 9 0 306.14 318.47 41.85 o 4 9 0 1534.31 1597.09 92.59 o 5 9 0 23.90 50.58 20.72 o -10 10 0 2.89 48.46 32.63 o -9 10 0 808.04 737.54 99.23 o -8 10 0 59.97 39.85 18.06 o -7 10 0 41.44 30.62 16.62 o -6 10 0 2411.75 2690.24 137.19 o -5 10 0 663.21 725.60 67.32 o -4 10 0 2.85 10.80 16.09 o -3 10 0 1934.80 1817.78 97.38 o -2 10 0 294.78 245.91 40.02 o -1 10 0 2307.43 2424.93 110.79 o 0 10 0 2098.34 2230.09 79.96 o 1 10 0 381.90 357.62 55.39 o 2 10 0 80.70 75.98 19.94 o 3 10 0 15.07 18.49 12.88 o 4 10 0 187.07 146.68 28.37 o -9 11 0 71.28 49.54 23.29 o -8 11 0 2192.76 2377.11 144.35 o -7 11 0 511.78 481.57 70.93 o -6 11 0 475.33 528.67 66.81 o -5 11 0 469.47 519.67 74.79 o -4 11 0 858.12 791.77 93.66 o -3 11 0 218.27 222.72 38.14 o -2 11 0 170.31 143.51 27.22 o -1 11 0 1569.24 1649.62 107.63 o 0 11 0 14.70 29.30 13.02 o 1 11 0 210.88 197.71 34.31 o 2 11 0 403.64 370.88 55.72 o -8 12 0 35.44 34.87 19.70 o -7 12 0 291.30 332.33 49.82 o -6 12 0 261.13 259.20 50.38 o -5 12 0 1749.02 1831.29 148.11 o -4 12 0 0.40 23.21 22.59 o 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151.81 42.24 o -8 -6 1 3.54 13.91 30.54 o -7 -6 1 891.85 1025.64 189.23 o -6 -6 1 1068.04 1080.15 113.37 o -5 -6 1 708.93 772.56 107.56 o -4 -6 1 1184.05 666.79 285.92 o -3 -6 1 1129.66 748.29 230.50 o -2 -6 1 1878.14 1886.19 92.94 o -1 -6 1 546.96 581.46 83.70 o 0 -6 1 2833.27 2589.07 93.40 o 1 -6 1 35.87 44.83 18.37 o 2 -6 1 229.78 192.48 28.67 o 3 -6 1 1169.14 1122.05 55.17 o 4 -6 1 16.49 18.70 8.48 o 5 -6 1 3513.07 3439.17 123.51 o 6 -6 1 1297.62 1335.33 74.52 o 7 -6 1 2712.35 2957.69 67.27 o 8 -6 1 2801.28 2947.20 80.86 o 9 -6 1 595.90 557.29 56.51 o 10 -6 1 133.00 121.90 26.04 o 11 -6 1 19.90 36.49 22.53 o -9 -5 1 108.22 81.22 30.78 o -8 -5 1 42.11 28.11 17.74 o -7 -5 1 142.81 138.69 34.11 o -5 -5 1 3.55 42.24 19.35 o -4 -5 1 6166.42 6680.73 129.32 o -3 -5 1 443.01 244.16 98.42 o -2 -5 1 10.67 21.19 10.09 o -1 -5 1 1070.59 1278.15 43.32 o 0 -5 1 17.28 50.16 9.33 o 1 -5 1 35076.11 34555.52 4074.55 o 2 -5 1 5003.04 5333.53 67.06 o 3 -5 1 123.62 175.76 22.49 o 4 -5 1 2786.13 2864.58 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