# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' mlx-12b in I4/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 172.77 _exptl_crystal_F_000 446.00 _reflns_d_resolution_high 0.8155 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 6.2570 _cell_length_b 6.2570 _cell_length_c 13.4003 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 1 0 3963.02 3992.95 88.10 o 0 2 0 23252.80 19089.64 2212.32 o 2 2 0 15556.77 14629.65 872.13 o -1 3 0 10119.46 9631.01 285.65 o 1 3 0 12400.04 12584.08 730.86 o 3 3 0 8107.09 7947.21 167.50 o -2 4 0 12760.95 12216.54 383.02 o 0 4 0 27886.73 26124.60 889.20 o 2 4 0 8276.53 8181.33 467.52 o 4 4 0 9999.03 9729.68 246.71 o -3 5 0 2588.76 2506.66 54.49 o -1 5 0 15.95 16.52 1.56 o 1 5 0 1534.57 1532.34 40.92 o 3 5 0 1081.99 1116.88 31.00 o 5 5 0 33.71 40.27 3.37 o -4 6 0 4107.99 4096.75 88.36 o -2 6 0 7046.24 6768.94 143.43 o 0 6 0 11514.25 10894.99 476.80 o 2 6 0 5446.79 5663.72 174.05 o 4 6 0 8863.40 9101.62 233.18 o -3 7 0 1733.57 1711.17 38.62 o -1 7 0 1425.18 1462.06 42.54 o 1 7 0 1572.22 1594.93 65.71 o 3 7 0 1218.36 1226.52 47.07 o 0 1 1 1882.05 1946.58 26.48 o -1 2 1 8318.69 8423.62 121.56 o 1 2 1 560.29 659.15 9.84 o -2 3 1 2399.26 2369.24 32.90 o 0 3 1 2.18 2.38 0.49 o 2 3 1 931.58 957.55 15.82 o -3 4 1 93.18 93.75 2.50 o -1 4 1 316.15 337.55 4.94 o 1 4 1 2356.54 2376.49 34.73 o 3 4 1 12.89 16.26 1.62 o -4 5 1 881.37 835.52 16.84 o -2 5 1 675.66 656.67 10.96 o 0 5 1 678.21 672.59 9.93 o 2 5 1 1212.24 1180.61 22.69 o 4 5 1 375.74 363.76 9.52 o -3 6 1 111.86 97.17 3.05 o -1 6 1 608.07 611.46 10.41 o 1 6 1 4.90 6.45 1.01 o 3 6 1 266.80 257.61 6.71 o -2 7 1 49.22 47.01 1.99 o 0 7 1 82.05 78.37 3.30 o 2 7 1 141.86 150.41 5.03 o 0 0 2 10958.40 10951.69 299.98 o 1 1 2 813.34 871.51 10.93 o 0 2 2 14928.91 14599.33 414.93 o 2 2 2 17.64 6.00 0.65 o -1 3 2 443.43 460.72 6.41 o 1 3 2 202.83 207.38 3.58 o 3 3 2 835.50 800.94 15.53 o -2 4 2 3315.14 3202.70 48.55 o 0 4 2 4484.77 4338.75 58.66 o 2 4 2 1479.72 1375.09 25.84 o 4 4 2 2381.65 2296.01 42.67 o -3 5 2 324.98 312.85 6.65 o -1 5 2 341.15 348.11 8.32 o 1 5 2 604.73 611.62 10.79 o 3 5 2 226.88 216.00 5.45 o 5 5 2 228.16 196.58 5.43 o -4 6 2 969.80 1017.11 17.02 o -2 6 2 1475.17 1461.23 23.25 o 0 6 2 2758.59 2780.93 47.45 o 2 6 2 1674.49 1727.48 32.82 o 4 6 2 1895.21 1942.84 37.11 o -3 7 2 251.71 279.13 5.94 o -1 7 2 167.43 181.47 4.69 o 1 7 2 70.43 72.72 3.69 o 3 7 2 0.78 1.93 1.09 o 0 1 3 9840.60 10452.07 124.96 o -1 2 3 186.04 97.91 1.82 o 1 2 3 95.68 169.12 2.55 o -2 3 3 4545.77 4452.96 57.57 o 0 3 3 9730.17 10021.70 157.13 o 2 3 3 1900.15 1874.12 31.00 o -3 4 3 4280.30 4127.74 62.43 o -1 4 3 401.56 360.28 5.73 o 1 4 3 4662.54 4544.01 66.85 o 3 4 3 747.09 758.90 17.01 o -4 5 3 271.86 287.11 6.93 o -2 5 3 30.67 37.38 2.44 o 0 5 3 1018.79 1041.38 16.25 o 2 5 3 7.04 11.48 2.04 o 4 5 3 795.06 783.29 16.00 o -3 6 3 1676.92 1606.32 25.56 o -1 6 3 681.93 699.44 11.85 o 1 6 3 1108.26 1088.45 25.22 o 3 6 3 2139.49 2165.06 40.89 o -2 7 3 1022.11 1048.84 17.43 o 0 7 3 1992.87 2079.16 41.75 o 2 7 3 306.53 352.99 10.26 o 0 0 4 29847.96 27736.28 1229.61 o 1 1 4 1585.32 1646.25 19.32 o 0 2 4 6630.72 6623.00 79.52 o 2 2 4 17293.00 16891.76 294.77 o -1 3 4 2023.03 1968.89 24.15 o 1 3 4 664.42 612.59 8.35 o 3 3 4 155.34 156.92 5.03 o -2 4 4 5806.32 5612.13 76.95 o 0 4 4 8387.78 8357.73 123.21 o 2 4 4 6748.96 6850.38 93.81 o 4 4 4 4338.47 4356.71 79.21 o -3 5 4 769.89 784.32 13.12 o -1 5 4 187.56 190.65 3.90 o 1 5 4 900.32 872.60 14.99 o 3 5 4 412.43 421.31 9.31 o 5 5 4 167.36 177.60 5.13 o -4 6 4 2815.57 2858.14 53.32 o -2 6 4 3899.09 3823.17 58.19 o 0 6 4 3822.15 3851.19 63.56 o 2 6 4 3303.82 3303.58 60.90 o 4 6 4 2958.46 3013.49 65.87 o -1 7 4 429.23 461.06 20.29 o 1 7 4 59.20 65.94 4.44 o 0 1 5 498.57 540.81 10.20 o -1 2 5 2357.78 2633.77 29.20 o 1 2 5 6.95 15.90 1.74 o -2 3 5 58.12 62.77 1.62 o 0 3 5 3210.44 3299.10 40.03 o 2 3 5 32.09 28.45 1.52 o -3 4 5 848.74 800.73 14.39 o -1 4 5 66.16 51.73 1.41 o 1 4 5 61.85 83.79 1.88 o 3 4 5 629.88 618.68 11.38 o -4 5 5 226.36 201.95 5.42 o -2 5 5 62.97 58.95 4.47 o 0 5 5 0.59 3.59 0.66 o 2 5 5 491.13 480.65 15.87 o 4 5 5 4.36 8.67 1.77 o -3 6 5 223.74 241.82 5.65 o -1 6 5 19.80 29.49 2.33 o 1 6 5 624.95 605.86 13.13 o 3 6 5 90.28 96.14 3.47 o -2 7 5 232.96 239.74 7.55 o 0 7 5 284.03 314.06 11.15 o 2 7 5 27.91 34.92 4.63 o 0 0 6 8611.23 9550.67 241.62 o 1 1 6 1454.70 1486.60 18.37 o 0 2 6 1091.62 1070.08 13.37 o 2 2 6 1127.89 1133.83 14.98 o -1 3 6 3811.35 3901.76 45.05 o 1 3 6 4127.89 4213.67 53.87 o 3 3 6 3712.91 3687.40 54.79 o -2 4 6 401.45 398.60 6.48 o 0 4 6 168.72 166.67 5.18 o 2 4 6 1099.02 1063.31 15.50 o 4 4 6 124.63 127.00 3.44 o -3 5 6 1504.93 1448.65 23.12 o -1 5 6 6.40 5.02 1.19 o 1 5 6 862.43 865.98 13.84 o 3 5 6 593.54 605.31 11.45 o 5 5 6 16.72 14.77 1.69 o -2 6 6 179.87 182.77 4.60 o 0 6 6 3.68 4.18 0.95 o 2 6 6 489.70 513.23 11.16 o -1 7 6 912.43 920.68 19.37 o 1 7 6 897.90 965.06 20.20 o 0 1 7 12399.30 12585.44 151.00 o -1 2 7 8769.55 8767.65 100.37 o 1 2 7 5342.46 5205.17 66.36 o -2 3 7 8267.51 8318.06 106.89 o 0 3 7 7043.04 7117.71 90.32 o 2 3 7 5769.86 5773.12 79.28 o -3 4 7 4146.87 3976.49 65.63 o -1 4 7 3756.69 3567.86 53.19 o 1 4 7 7387.63 7420.37 101.68 o 3 4 7 2326.78 2301.12 38.71 o -4 5 7 2618.49 2694.87 50.45 o -2 5 7 2422.17 2395.79 40.38 o 0 5 7 3636.04 3630.15 66.37 o 2 5 7 2812.47 2903.79 44.56 o 4 5 7 2455.22 2520.22 42.71 o -3 6 7 2335.92 2270.99 38.91 o -1 6 7 2788.69 2734.30 52.34 o 1 6 7 1993.53 1960.95 43.56 o 3 6 7 2835.75 2887.00 53.94 o 0 0 8 1976.90 1917.04 50.23 o 1 1 8 694.92 695.51 9.68 o 0 2 8 2136.00 2119.34 31.82 o 2 2 8 12407.55 12534.13 158.55 o -1 3 8 136.68 136.81 2.54 o 1 3 8 294.97 288.42 5.21 o 3 3 8 783.48 756.00 13.38 o -2 4 8 2183.90 2172.59 33.04 o 0 4 8 1859.43 1879.11 26.22 o 2 4 8 4392.08 4494.75 62.28 o 4 4 8 1447.68 1459.78 28.19 o -3 5 8 82.32 88.10 5.11 o -1 5 8 333.94 314.18 6.07 o 1 5 8 342.88 332.85 7.58 o 3 5 8 73.63 73.08 2.56 o -2 6 8 1709.87 1739.03 30.11 o 0 6 8 769.60 801.99 16.34 o 2 6 8 1594.61 1613.14 43.92 o 0 1 9 223.65 238.69 4.16 o -1 2 9 1782.43 1750.24 24.45 o 1 2 9 2699.26 2696.94 39.73 o -2 3 9 103.08 98.66 2.53 o 0 3 9 46.01 54.39 1.52 o 2 3 9 569.83 549.80 10.11 o -3 4 9 37.91 39.35 3.04 o -1 4 9 1052.82 1005.36 16.06 o 1 4 9 54.20 54.38 2.23 o 3 4 9 767.97 756.98 15.50 o -4 5 9 459.84 471.58 10.76 o -2 5 9 1270.72 1284.68 22.61 o 0 5 9 486.13 500.22 10.77 o 2 5 9 1284.37 1310.93 24.62 o 4 5 9 300.24 320.82 7.95 o -1 6 9 349.13 311.02 7.89 o 1 6 9 346.29 341.98 8.08 o 0 0 10 1389.58 1559.21 41.60 o 1 1 10 2121.54 2143.71 29.85 o 0 2 10 278.71 263.16 4.92 o 2 2 10 23.94 27.68 1.46 o -1 3 10 2970.53 2961.87 41.54 o 1 3 10 2601.37 2579.07 42.25 o 3 3 10 2235.21 2227.25 40.59 o -2 4 10 60.26 73.23 3.11 o 0 4 10 76.40 79.53 2.55 o 2 4 10 143.47 138.91 4.76 o 4 4 10 11.73 18.59 3.51 o -3 5 10 1679.01 1722.20 33.07 o -1 5 10 360.64 384.72 7.16 o 1 5 10 1475.99 1490.50 28.65 o 3 5 10 1006.12 1035.43 23.62 o 0 6 10 2.15 2.54 0.88 o 0 1 11 2991.84 3011.19 41.61 o -1 2 11 8052.31 7919.34 107.14 o 1 2 11 4150.55 4096.75 60.01 o -2 3 11 3556.49 3565.66 57.89 o 0 3 11 552.57 572.06 9.57 o 2 3 11 2738.18 2761.40 45.38 o -3 4 11 650.17 646.71 13.34 o -1 4 11 2401.30 2379.04 36.26 o 1 4 11 3203.06 3213.92 52.50 o 3 4 11 919.33 917.14 18.06 o -2 5 11 2906.20 2938.10 44.62 o 0 5 11 2287.61 2242.74 48.04 o 2 5 11 4270.51 4276.63 86.19 o 0 0 12 4774.39 4716.59 121.49 o 1 1 12 308.54 323.01 5.99 o 0 2 12 590.31 584.54 9.81 o 2 2 12 1025.03 999.13 17.55 o -1 3 12 32.42 34.53 1.75 o 1 3 12 90.73 91.52 3.66 o 3 3 12 67.17 60.85 2.60 o -2 4 12 549.28 569.69 12.01 o 0 4 12 1553.14 1564.23 30.22 o 2 4 12 440.25 461.28 9.19 o -1 5 12 791.18 797.64 23.11 o 1 5 12 154.08 171.98 6.16 o 0 1 13 104.86 98.28 2.64 o -1 2 13 73.86 81.71 2.99 o 1 2 13 237.36 235.90 4.81 o -2 3 13 77.99 73.84 2.64 o 0 3 13 152.41 148.25 3.72 o 2 3 13 0.66 1.60 0.76 o -1 4 13 79.51 68.37 3.10 o 1 4 13 104.16 113.59 3.43 o 0 0 14 149.37 149.59 6.35 o 1 1 14 5514.28 5428.86 79.26 o 0 2 14 131.45 140.22 3.41 o 2 2 14 2241.65 2186.12 36.63 o -1 3 14 3964.54 3939.75 70.74 o 1 3 14 2277.10 2246.98 37.65 o 0 4 14 131.87 143.46 4.67 o 0 1 15 1099.60 1085.69 17.34 o -1 2 15 923.63 920.37 18.29 o 1 2 15 396.31 407.32 8.44 o 0 3 15 751.01 767.92 16.28 o 0 0 16 1160.01 1088.82 41.29 o 1 1 16 1579.06 1594.47 24.79 o