# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_shelxl _shelx_title ' Spark3b in I 4/m m m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 478.22 _exptl_crystal_F_000 713.64 _reflns_d_resolution_high 0.7163 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x, -y, z' '-x, y, -z' 'y, x, -z' 'y, -x, 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' '-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' '-y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, -z+1/2' '-x, -y, -z' '-x, y, z' 'x, y, -z' 'x, -y, z' '-y, -x, z' '-y, x, -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' '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' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 3.9773 _cell_length_b 3.9773 _cell_length_c 22.7182 _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 224969.08 217734.44 4054.20 o 0 2 0 228694.61 216024.69 2879.92 o 2 2 0 135962.80 128933.91 1277.89 o 1 3 0 88204.08 85019.22 1069.09 o 3 3 0 42039.36 40863.85 587.52 o 0 4 0 59204.84 60185.71 2205.75 o 2 4 0 41193.05 40077.38 373.67 o 1 5 0 21647.86 21696.10 450.85 o 0 1 1 16397.74 17286.65 217.03 o 1 2 1 10423.47 10401.34 85.37 o 0 3 1 6840.91 6880.02 101.05 o 2 3 1 4870.84 4805.35 41.02 o 1 4 1 3659.54 3537.43 37.30 o 3 4 1 1997.24 1943.68 20.36 o 0 5 1 1904.97 1778.74 22.08 o 2 5 1 1458.21 1389.82 16.05 o 1 1 2 72.21 113.74 14.42 o 0 2 2 403.29 403.37 7.64 o 2 2 2 148.09 161.24 4.57 o 1 3 2 10.15 50.19 6.16 o 3 3 2 2.37 15.48 11.41 o 0 4 2 11.74 62.77 17.84 o 2 4 2 1.16 49.43 7.13 o 1 5 2 10.39 34.31 11.10 o 0 1 3 46436.24 49660.67 605.14 o 1 2 3 25427.16 25801.00 169.34 o 0 3 3 16137.33 16507.30 247.73 o 2 3 3 10317.93 10178.96 68.30 o 1 4 3 6652.44 6575.92 96.57 o 3 4 3 3250.15 3062.15 22.12 o 0 5 3 3419.67 3433.22 71.60 o 2 5 3 2406.18 2390.46 21.23 o 0 0 4 21579.08 17469.48 739.93 o 1 1 4 2039.68 1480.93 11.27 o 0 2 4 10178.90 9487.28 123.27 o 2 2 4 5926.02 5611.55 75.70 o 1 3 4 1648.78 1550.90 24.76 o 3 3 4 1012.59 1001.82 10.57 o 0 4 4 2594.71 2707.45 61.60 o 2 4 4 1837.72 1901.82 21.20 o 1 5 4 614.36 646.02 12.01 o 0 1 5 221598.30 233071.56 10417.73 o 1 2 5 125101.91 139477.81 2136.25 o 0 3 5 78834.36 84498.66 826.64 o 2 3 5 52606.83 54452.56 411.06 o 1 4 5 36417.57 37312.74 623.93 o 3 4 5 18326.21 18295.53 130.16 o 0 5 5 18206.94 18911.29 404.37 o 2 5 5 13194.17 13208.75 123.34 o 0 0 6 4786.26 4811.73 148.44 o 1 1 6 11869.35 12978.48 183.18 o 0 2 6 4172.43 4549.13 46.38 o 2 2 6 3315.54 3508.96 27.41 o 1 3 6 4936.78 4817.86 80.75 o 3 3 6 2537.69 2589.93 44.54 o 0 4 6 1970.34 2010.55 40.04 o 2 4 6 1531.24 1504.13 21.66 o 1 5 6 1439.50 1362.59 20.85 o 0 1 7 18007.38 19263.31 820.11 o 1 2 7 11026.21 11749.37 146.08 o 0 3 7 7997.42 8447.44 111.88 o 2 3 7 5739.27 5871.58 43.70 o 1 4 7 4092.86 4008.70 50.21 o 3 4 7 2463.84 2524.29 23.84 o 0 5 7 2619.59 2509.08 61.55 o 2 5 7 2012.71 1983.01 29.75 o 0 0 8 109394.13 113435.20 826.37 o 1 1 8 111612.72 117610.21 2789.70 o 0 2 8 66311.33 67351.44 1436.61 o 2 2 8 43027.30 43288.55 576.32 o 1 3 8 42333.98 42787.41 678.37 o 3 3 8 19422.65 19007.13 240.33 o 0 4 8 19956.53 19730.34 197.73 o 2 4 8 14067.82 13547.78 154.98 o 1 5 8 9754.55 9436.54 160.31 o 0 1 9 41.76 75.19 10.15 o 1 2 9 29.99 28.48 6.95 o 0 3 9 21.81 19.92 13.57 o 2 3 9 14.63 35.21 8.18 o 1 4 9 9.73 23.30 10.08 o 3 4 9 6.96 51.92 11.34 o 0 5 9 8.01 70.06 29.64 o 0 0 10 64988.83 62305.83 218.86 o 1 1 10 73961.52 72194.21 2143.68 o 0 2 10 40219.74 39359.71 1237.65 o 2 2 10 26356.69 26301.38 365.12 o 1 3 10 28053.41 28036.03 330.40 o 3 3 10 12758.90 13116.28 130.47 o 0 4 10 12288.82 12698.58 129.13 o 2 4 10 8626.68 8845.48 110.69 o 1 5 10 6286.31 6628.03 107.09 o 0 1 11 50.83 61.74 11.51 o 1 2 11 80.89 209.28 31.56 o 0 3 11 129.91 145.99 16.53 o 2 3 11 125.93 303.09 32.37 o 1 4 11 100.12 251.51 34.53 o 3 4 11 101.65 130.93 9.78 o 0 5 11 127.02 126.73 18.01 o 0 0 12 30307.52 31265.77 149.73 o 1 1 12 29820.18 28999.20 1150.51 o 0 2 12 20209.19 20736.74 803.37 o 2 2 12 14253.66 14838.18 274.68 o 1 3 12 13829.09 14613.06 156.17 o 3 3 12 7436.83 7907.77 92.33 o 0 4 12 7729.77 7782.92 124.13 o 2 4 12 5840.71 5991.54 98.72 o 1 5 12 4260.19 4392.93 82.11 o 0 1 13 113814.34 108481.74 3531.21 o 1 2 13 72589.35 72960.07 1420.95 o 0 3 13 47961.83 48120.00 1443.45 o 2 3 13 32948.91 32981.96 466.95 o 1 4 13 23271.94 23198.20 207.10 o 3 4 13 11866.60 11703.35 120.96 o 0 5 13 11729.42 11560.25 176.59 o 0 0 14 6717.21 7127.93 74.32 o 1 1 14 1122.67 1304.58 71.83 o 0 2 14 4051.80 3841.05 177.95 o 2 2 14 2688.11 2570.56 62.43 o 1 3 14 817.23 781.12 9.00 o 3 3 14 532.51 444.75 13.70 o 0 4 14 1365.27 1195.18 30.87 o 2 4 14 1004.16 863.95 20.10 o 0 1 15 6169.35 5116.27 208.51 o 1 2 15 3652.55 3361.28 63.38 o 0 3 15 2345.65 2298.75 108.23 o 2 3 15 1465.06 1579.07 28.70 o 1 4 15 886.90 1035.61 15.29 o 0 0 16 7693.66 8268.15 80.67 o 1 1 16 6196.95 5503.22 409.93 o 0 2 16 4621.64 4804.30 157.10 o 2 2 16 2879.31 2943.81 124.59 o 1 3 16 2379.49 2370.69 31.39 o 3 3 16 985.98 893.14 22.29 o 0 4 16 1181.74 1212.29 55.19 o 2 4 16 767.66 812.34 41.80 o 0 1 17 16418.71 14935.39 812.45 o 1 2 17 11469.15 10887.95 257.50 o 0 3 17 8081.17 8175.62 274.71 o 2 3 17 5962.68 6058.62 157.10 o 1 4 17 4544.60 4988.12 61.44 o 0 0 18 83106.61 83201.78 764.98 o 1 1 18 54392.51 49014.16 2722.10 o 0 2 18 54161.95 51773.04 1380.29 o 2 2 18 36579.75 34827.63 1478.05 o 1 3 18 25753.78 25765.41 379.25 o 3 3 18 13011.45 13145.40 378.25 o 0 4 18 17842.93 18220.28 690.63 o 2 4 18 12711.60 13168.17 225.63 o 0 1 19 4523.30 4488.07 226.46 o 1 2 19 3432.20 3163.10 110.57 o 0 3 19 2607.58 2502.69 56.28 o 2 3 19 2044.05 1896.28 59.78 o 1 4 19 1635.84 1509.72 22.49 o 0 0 20 738.50 474.76 22.82 o 1 1 20 1285.95 1351.29 119.02 o 0 2 20 653.54 636.42 27.60 o 2 2 20 571.07 521.79 33.52 o 1 3 20 813.98 777.30 31.77 o 3 3 20 545.10 492.54 21.62 o 0 4 20 425.42 415.61 35.96 o 0 1 21 19193.16 19601.95 446.27 o 1 2 21 12747.88 11956.98 534.18 o 0 3 21 8806.13 8831.96 234.62 o 2 3 21 6043.26 5646.65 136.36 o 1 4 21 4113.96 4021.08 90.15 o 0 0 22 4494.50 4096.00 65.60 o 1 1 22 2208.41 1964.88 65.21 o 0 2 22 3048.78 2784.71 155.04 o 2 2 22 2122.92 2149.76 136.44 o 1 3 22 1155.68 1261.18 42.72 o 0 4 22 1082.53 1399.83 36.37 o 0 1 23 24073.66 23414.10 318.73 o 1 2 23 16615.91 15395.85 679.48 o 0 3 23 11652.22 11559.94 366.21 o 2 3 23 8269.66 7979.07 246.10 o 0 0 24 1044.69 1125.35 25.10 o 1 1 24 1802.99 1728.62 40.84 o 0 2 24 938.24 959.00 42.73 o 2 2 24 828.34 834.18 49.08 o 1 3 24 1200.66 1154.74 43.53 o 0 1 25 4381.28 4434.89 61.27 o 1 2 25 3260.66 3074.57 119.35 o 0 3 25 2522.52 2561.24 120.10 o 0 0 26 23498.55 25220.04 296.31 o 1 1 26 21236.13 22092.88 296.39 o 0 2 26 16478.98 16583.65 595.91 o 2 2 26 11686.08 10796.93 762.11 o 1 3 26 10591.14 10394.46 396.23 o 0 1 27 17.37 -13.37 19.30 o 1 2 27 5.20 42.38 12.96 o 0 0 28 4245.93 3942.18 142.78 o 1 1 28 4719.88 4509.80 58.79 o 0 2 28 2994.83 2882.18 64.20 o 0 1 29 56.24 74.22 22.38 o 1 2 29 20.82 34.95 15.37 o 0 0 30 3314.14 3615.86 95.38 o 1 1 30 2926.08 3306.40 46.36 o 0 1 31 15660.27 16650.62 113.95 o