# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' la5zn2sn_bezff in I4/mcm' _shelx_refln_list_code 4 _shelx_F_calc_maximum 763.19 _exptl_crystal_F_000 1580.00 _reflns_d_resolution_high 0.7079 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, -z+1/2' 'x, -y, -z+1/2' 'y, x, -z+1/2' '-y, -x, -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' '-x+1/2, y+1/2, -z+1' 'x+1/2, -y+1/2, -z+1' 'y+1/2, x+1/2, -z+1' '-y+1/2, -x+1/2, -z+1' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z-1/2' '-x, y, z-1/2' '-y, -x, z-1/2' 'y, x, 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' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' _cell_length_a 8.3277 _cell_length_b 8.3277 _cell_length_c 14.3339 _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 4518.86 3925.72 167.76 o 0 2 0 493.98 501.28 162.25 o 2 2 0 274623.03 277392.66 5814.25 o 1 3 0 582462.13 561945.38 8809.28 o 3 3 0 163454.69 167108.44 3612.47 o 0 4 0 37622.45 42376.44 1060.15 o 2 4 0 164655.05 167065.94 2855.82 o 4 4 0 255378.97 266717.50 5580.27 o 1 5 0 38937.88 42429.71 801.34 o 3 5 0 157639.03 154941.80 2483.46 o 5 5 0 10.85 -133.13 290.40 o 0 6 0 465001.22 437984.91 10025.48 o 2 6 0 484.05 182.18 203.50 o 4 6 0 184.07 406.98 224.81 o 6 6 0 220930.08 219767.08 6268.79 o 1 7 0 559.39 837.58 264.28 o 3 7 0 159101.55 162070.61 3409.20 o 5 7 0 15498.27 15040.67 660.13 o 7 7 0 65.05 -10.92 488.51 o 0 8 0 5924.03 6962.62 706.21 o 2 8 0 60615.34 62518.68 1545.30 o 4 8 0 11216.01 12542.72 739.69 o 6 8 0 441.25 729.53 392.23 o 8 8 0 46970.63 44481.39 2958.39 o 1 9 0 53617.06 54599.15 1446.50 o 3 9 0 12958.01 11883.09 651.93 o 5 9 0 68527.64 68430.87 1901.71 o 7 9 0 23589.83 24270.01 1613.71 o 0 10 0 59.18 888.89 690.63 o 2 10 0 24626.61 23866.47 1074.29 o 4 10 0 25418.80 26283.57 1315.14 o 6 10 0 170.64 558.83 709.73 o 1 11 0 4776.98 3224.21 656.94 o 3 11 0 24684.84 27183.93 1629.24 o 1 2 1 36619.18 35541.36 403.80 o 2 3 1 16924.82 18722.44 280.44 o 1 4 1 76556.86 76705.10 993.67 o 3 4 1 2.18 22.96 113.92 o 2 5 1 17012.80 17039.04 318.30 o 4 5 1 38372.40 39240.05 596.08 o 1 6 1 9274.54 10202.53 266.57 o 3 6 1 5724.55 6134.08 232.93 o 5 6 1 3884.67 3971.52 244.12 o 2 7 1 64583.36 64893.28 1042.35 o 4 7 1 24102.39 24258.69 579.98 o 6 7 1 2510.57 1917.74 257.35 o 1 8 1 24232.12 24301.30 559.85 o 3 8 1 100.17 34.59 200.70 o 5 8 1 16277.45 17502.76 585.64 o 7 8 1 8235.36 9194.02 513.32 o 2 9 1 2588.52 2035.21 275.34 o 4 9 1 64.79 158.63 259.05 o 6 9 1 570.74 356.30 312.26 o 1 10 1 25868.35 27993.31 795.99 o 3 10 1 1767.24 1374.32 332.78 o 5 10 1 15949.13 16148.80 750.53 o 2 11 1 18125.91 17819.96 838.42 o 4 11 1 5722.75 5447.41 675.75 o 0 0 2 55.32 451.73 102.86 o 1 1 2 1178.98 1762.50 98.62 o 0 2 2 17141.76 16936.82 404.20 o 2 2 2 1586.29 1585.25 156.06 o 1 3 2 37.49 68.60 80.34 o 3 3 2 9265.93 9690.29 316.39 o 0 4 2 6006.69 7134.26 321.15 o 2 4 2 1445.82 1623.20 134.71 o 4 4 2 9437.36 10680.25 356.39 o 1 5 2 13406.50 15060.48 331.56 o 3 5 2 19734.57 20157.12 357.50 o 5 5 2 1145.74 1105.28 232.58 o 0 6 2 20871.77 20035.25 567.88 o 2 6 2 3464.09 3565.67 207.15 o 4 6 2 2842.34 2773.20 205.77 o 6 6 2 10445.12 11861.03 560.64 o 1 7 2 947.43 980.85 184.37 o 3 7 2 175.95 -183.82 183.82 o 5 7 2 2226.66 2087.98 246.46 o 7 7 2 572.64 653.33 388.06 o 0 8 2 18967.08 19654.51 689.36 o 2 8 2 1375.85 1110.83 223.08 o 4 8 2 12711.73 13400.15 469.95 o 6 8 2 342.65 80.12 273.94 o 8 8 2 321.10 407.77 588.84 o 1 9 2 9874.63 9795.03 410.17 o 3 9 2 10710.25 10211.67 454.06 o 5 9 2 161.91 9.38 284.99 o 7 9 2 5175.67 3740.08 627.87 o 0 10 2 630.66 194.54 388.06 o 2 10 2 845.87 884.37 314.33 o 4 10 2 1678.00 1583.82 358.16 o 6 10 2 37.33 332.71 456.81 o 1 11 2 574.83 336.14 389.49 o 3 11 2 5104.59 4211.53 613.25 o 1 2 3 415653.44 408675.47 4651.63 o 2 3 3 16520.64 18487.34 356.11 o 1 4 3 168869.53 168259.80 2062.59 o 3 4 3 159.99 320.55 119.24 o 2 5 3 198756.28 200679.45 2439.21 o 4 5 3 88209.44 90690.10 1141.86 o 1 6 3 7009.28 8352.79 270.03 o 3 6 3 10193.50 11317.05 318.04 o 5 6 3 5941.07 6571.96 315.57 o 2 7 3 34371.68 34815.73 676.50 o 4 7 3 61156.02 60576.57 992.70 o 6 7 3 5322.38 5191.44 330.61 o 1 8 3 53005.08 52590.77 953.85 o 3 8 3 9.52 65.65 216.87 o 5 8 3 37175.27 38240.27 871.29 o 7 8 3 22898.85 23749.19 752.01 o 2 9 3 3034.24 2267.96 297.81 o 4 9 3 152.77 146.84 290.76 o 6 9 3 4345.69 3533.45 455.09 o 1 10 3 15410.97 16750.35 584.63 o 3 10 3 2962.78 2645.60 381.06 o 5 10 3 9030.97 9708.67 632.62 o 2 11 3 9232.74 9163.92 645.09 o 0 0 4 4752.61 3452.37 277.78 o 1 1 4 147136.53 143022.14 2460.82 o 0 2 4 376704.44 361111.34 5859.66 o 2 2 4 25237.78 25903.19 495.22 o 1 3 4 13112.51 13545.44 261.57 o 3 3 4 404703.09 379783.84 5927.65 o 0 4 4 111429.93 110966.98 2160.47 o 2 4 4 19159.94 20496.41 335.82 o 4 4 4 54530.08 56292.66 1000.88 o 1 5 4 159446.16 155470.34 2006.41 o 3 5 4 2529.19 2489.17 166.25 o 5 5 4 41807.37 43511.86 1005.07 o 0 6 4 30027.86 29430.89 810.98 o 2 6 4 131882.03 127184.01 1764.83 o 4 6 4 103773.64 101212.74 1421.80 o 6 6 4 14049.12 13634.69 630.68 o 1 7 4 39509.84 38867.58 817.43 o 3 7 4 3277.73 3366.04 273.37 o 5 7 4 47136.85 47208.99 925.23 o 7 7 4 19384.93 19560.38 866.65 o 0 8 4 141492.55 139031.81 3067.43 o 2 8 4 4254.56 4461.94 341.45 o 4 8 4 15.97 177.89 252.17 o 6 8 4 39922.33 39794.58 954.08 o 8 8 4 5879.18 6006.13 786.99 o 1 9 4 1349.21 1373.75 282.94 o 3 9 4 132889.78 130623.41 2186.50 o 5 9 4 1530.74 1202.66 342.92 o 7 9 4 508.10 -295.16 463.51 o 0 10 4 41415.97 42618.80 1368.16 o 2 10 4 3627.47 3718.03 384.10 o 4 10 4 928.13 821.05 351.88 o 1 11 4 22195.02 22732.91 935.62 o 3 11 4 540.69 336.55 434.25 o 1 2 5 22112.35 23826.36 349.36 o 2 3 5 13418.14 14231.30 266.89 o 1 4 5 251.66 300.05 113.97 o 3 4 5 17.04 10.74 117.79 o 2 5 5 10981.20 12719.58 319.41 o 4 5 5 159.87 325.08 160.68 o 1 6 5 6904.27 6974.44 278.25 o 3 6 5 6288.77 6116.46 285.77 o 5 6 5 4019.81 4280.59 275.51 o 2 7 5 3855.84 3642.82 304.02 o 4 7 5 208.73 22.36 210.17 o 6 7 5 3106.25 2833.00 311.68 o 1 8 5 56.52 -221.21 228.86 o 3 8 5 17.11 107.06 245.14 o 5 8 5 58.87 -178.53 283.25 o 7 8 5 121.93 136.32 312.21 o 2 9 5 2409.48 1691.56 312.00 o 4 9 5 0.31 295.14 297.64 o 6 9 5 1534.35 1281.29 403.12 o 1 10 5 1410.95 981.67 337.71 o 3 10 5 1967.60 2230.62 372.60 o 5 10 5 943.22 1026.16 497.12 o 2 11 5 1212.59 236.94 439.43 o 0 0 6 482482.31 395591.44 16265.14 o 1 1 6 44887.42 44285.57 845.61 o 0 2 6 55647.89 57249.26 987.99 o 2 2 6 13061.45 14147.52 356.20 o 1 3 6 84581.47 86703.85 1018.31 o 3 3 6 214382.91 209692.20 3202.48 o 0 4 6 121663.98 126382.56 2308.77 o 2 4 6 6412.50 7420.64 203.41 o 4 4 6 40369.82 41229.62 841.90 o 1 5 6 710.58 483.84 140.98 o 3 5 6 8776.70 9166.04 312.26 o 5 5 6 22126.08 21733.13 692.60 o 0 6 6 89572.77 87840.38 1816.51 o 2 6 6 26809.81 26315.21 543.15 o 4 6 6 20060.75 20589.15 506.76 o 6 6 6 43282.73 42830.16 1235.05 o 1 7 6 16966.86 17833.84 484.55 o 3 7 6 23546.11 23246.78 658.19 o 5 7 6 338.64 83.00 227.59 o 7 7 6 11332.72 10542.62 745.35 o 0 8 6 2440.20 3032.76 434.83 o 2 8 6 2619.75 2072.13 330.75 o 4 8 6 2611.85 2196.81 323.55 o 6 8 6 11685.94 11347.31 559.93 o 1 9 6 1972.65 1746.43 327.66 o 3 9 6 28820.21 28702.43 826.47 o 5 9 6 9749.49 10403.33 583.39 o 0 10 6 9450.63 11355.13 899.88 o 2 10 6 313.21 287.41 346.88 o 4 10 6 629.31 181.65 383.25 o 1 11 6 771.35 494.97 449.36 o 1 2 7 87706.70 84335.19 1050.61 o 2 3 7 10129.24 10945.13 254.25 o 1 4 7 124135.46 121702.04 1456.09 o 3 4 7 16.55 312.79 152.01 o 2 5 7 50017.80 48963.70 738.52 o 4 5 7 69218.62 68552.29 1078.92 o 1 6 7 6455.27 6786.18 313.73 o 3 6 7 3169.58 3229.71 237.25 o 5 6 7 2355.48 2462.12 262.96 o 2 7 7 91464.41 89955.27 1475.42 o 4 7 7 46116.25 45343.23 1024.88 o 6 7 7 1408.14 1076.69 270.19 o 1 8 7 44755.12 43392.57 1005.93 o 3 8 7 124.64 85.73 267.36 o 5 8 7 30959.52 29962.83 845.34 o 7 8 7 16654.05 15451.18 875.63 o 2 9 7 1774.41 1268.89 352.72 o 4 9 7 124.79 59.58 320.06 o 6 9 7 138.30 92.78 449.23 o 1 10 7 39025.34 39771.34 1121.23 o 3 10 7 1119.96 1426.11 394.98 o 0 0 8 376391.69 355133.00 11837.20 o 1 1 8 11871.96 11635.55 338.62 o 0 2 8 17709.29 17360.65 431.31 o 2 2 8 71760.63 68211.27 1307.80 o 1 3 8 138505.38 136285.03 1678.48 o 3 3 8 1307.25 1707.38 218.11 o 0 4 8 279.57 258.81 160.51 o 2 4 8 49957.40 49158.10 764.05 o 4 4 8 95263.66 96250.39 1870.81 o 1 5 8 38583.20 38011.54 648.15 o 3 5 8 31543.43 31288.02 601.42 o 5 5 8 2443.90 2729.19 424.44 o 0 6 8 83372.66 80173.56 1683.83 o 2 6 8 6621.06 6685.16 315.17 o 4 6 8 5863.50 5716.51 311.29 o 6 6 8 43458.39 41199.41 1307.51 o 1 7 8 3694.06 3577.13 287.49 o 3 7 8 47301.75 47343.73 951.88 o 5 7 8 15056.73 15039.45 553.45 o 7 7 8 1051.33 226.98 536.51 o 0 8 8 19945.99 18150.58 917.39 o 2 8 8 20243.66 21336.22 891.16 o 4 8 8 2547.63 1909.80 337.97 o 6 8 8 1866.70 842.46 352.08 o 1 9 8 11549.52 12571.53 608.30 o 3 9 8 1659.18 1428.01 350.52 o 5 9 8 22183.34 21396.01 854.21 o 0 10 8 2652.64 2552.39 568.61 o 2 10 8 9663.94 9742.23 614.85 o 4 10 8 8454.63 8952.69 911.69 o 1 2 9 79101.48 78370.63 1042.09 o 2 3 9 8051.48 8473.98 276.05 o 1 4 9 25947.83 26453.49 499.66 o 3 4 9 41.19 264.94 165.83 o 2 5 9 45489.30 44090.30 748.30 o 4 5 9 15309.02 15446.72 433.04 o 1 6 9 4108.49 3470.09 267.60 o 3 6 9 4951.82 4806.08 310.25 o 5 6 9 3119.77 2260.08 273.02 o 2 7 9 2675.12 2409.85 289.31 o 4 7 9 11424.52 12388.49 489.64 o 6 7 9 2740.72 1912.54 349.17 o 1 8 9 9450.71 10422.47 471.72 o 3 8 9 0.13 195.43 287.56 o 5 8 9 6898.00 6954.07 475.08 o 2 9 9 1790.25 1105.99 350.38 o 4 9 9 28.85 -63.79 355.87 o 1 10 9 1339.91 823.15 484.14 o 3 10 9 1669.06 976.85 642.38 o 0 0 10 123074.91 119691.20 4246.71 o 1 1 10 1081.98 1519.90 202.13 o 0 2 10 43593.54 42487.30 943.56 o 2 2 10 16039.66 16638.76 537.36 o 1 3 10 27828.94 27247.46 567.31 o 3 3 10 97153.43 98390.94 2174.38 o 0 4 10 4358.11 4150.43 339.52 o 2 4 10 11412.07 11349.69 356.79 o 4 4 10 309.33 171.31 256.61 o 1 5 10 14016.67 14118.87 473.01 o 3 5 10 51973.11 51789.82 878.69 o 5 5 10 464.82 689.84 322.79 o 0 6 10 115970.18 106130.14 2362.96 o 2 6 10 17823.97 17447.06 514.19 o 4 6 10 14252.28 14786.56 498.19 o 6 6 10 61296.18 64518.58 2085.41 o 1 7 10 236.03 252.85 230.86 o 3 7 10 12848.70 13468.16 514.43 o 5 7 10 2657.72 2017.22 316.27 o 7 7 10 247.05 376.08 664.08 o 0 8 10 30007.76 27679.58 1077.19 o 2 8 10 7501.46 8381.23 540.12 o 4 8 10 15006.36 15586.37 675.35 o 6 8 10 4726.96 3632.36 588.93 o 1 9 10 24729.64 25677.67 1190.73 o 3 9 10 41489.75 42036.64 1126.07 o 0 10 10 5048.32 2297.53 1265.20 o 2 10 10 3177.86 3188.47 792.70 o 1 2 11 79189.20 81820.15 1260.54 o 2 3 11 5774.09 5869.21 321.95 o 1 4 11 31570.92 32242.50 674.19 o 3 4 11 40.47 -175.31 175.31 o 2 5 11 47911.38 48656.88 952.49 o 4 5 11 19114.71 18959.37 519.81 o 1 6 11 2987.88 2974.98 324.09 o 3 6 11 3942.89 3657.28 305.91 o 5 6 11 2496.41 2037.41 313.05 o 2 7 11 5330.33 4186.63 373.14 o 4 7 11 14299.06 15201.00 591.06 o 6 7 11 2297.14 1803.74 405.96 o 1 8 11 12103.33 11178.46 542.71 o 3 8 11 0.28 12.68 298.01 o 5 8 11 8886.61 8312.42 617.61 o 2 9 11 1430.98 1073.04 425.94 o 4 9 11 37.12 613.58 652.49 o 0 0 12 118744.15 110009.15 4023.10 o 1 1 12 6491.58 7012.22 434.15 o 0 2 12 13007.78 13725.04 622.16 o 2 2 12 26540.55 26785.77 864.26 o 1 3 12 50194.87 52456.86 996.86 o 3 3 12 430.32 706.79 268.83 o 0 4 12 62.22 -253.34 253.34 o 2 4 12 19730.58 19700.37 524.25 o 4 4 12 42823.84 43665.40 1214.04 o 1 5 12 21955.12 23650.54 669.08 o 3 5 12 9993.67 10310.14 416.28 o 5 5 12 1930.50 2069.14 390.75 o 0 6 12 25606.72 24961.37 1030.60 o 2 6 12 5916.68 5489.55 364.03 o 4 6 12 5283.70 4831.63 367.31 o 6 6 12 14546.64 15534.07 970.65 o 1 7 12 2573.99 2319.56 336.76 o 3 7 12 19799.73 19758.59 639.56 o 5 7 12 9372.85 9052.37 575.26 o 0 8 12 14985.17 14577.96 972.27 o 2 8 12 8852.32 8788.39 541.35 o 4 8 12 795.76 1049.01 384.36 o 1 9 12 3952.73 1979.22 786.53 o 1 2 13 26545.30 27070.38 679.48 o 2 3 13 3708.92 3680.04 278.78 o 1 4 13 42589.14 41071.80 1046.09 o 3 4 13 5.44 138.27 200.58 o 2 5 13 17441.41 18177.67 588.68 o 4 5 13 25943.21 26180.68 725.59 o 1 6 13 2652.45 2753.88 357.45 o 3 6 13 1398.17 1120.96 288.69 o 5 6 13 1094.16 750.70 334.13 o 2 7 13 36301.59 35226.92 1010.58 o 4 7 13 18102.09 20014.21 836.70 o 1 8 13 17645.09 16851.60 779.40 o 3 8 13 52.85 500.73 465.73 o 0 0 14 118293.96 120767.91 4937.48 o 1 1 14 19100.74 18210.86 762.64 o 0 2 14 25439.38 26549.91 969.60 o 2 2 14 1825.91 1716.40 353.20 o 1 3 14 20094.26 21561.33 697.59 o 3 3 14 88336.86 86749.16 2125.45 o 0 4 14 48444.59 47836.81 1740.48 o 2 4 14 827.71 831.22 236.12 o 4 4 14 9812.31 9587.88 587.47 o 1 5 14 1731.23 1823.57 307.87 o 3 5 14 2173.44 2526.18 312.67 o 5 5 14 11765.54 11670.27 852.68 o 0 6 14 30270.83 31348.28 1635.21 o 2 6 14 14906.15 16805.60 659.51 o 4 6 14 11714.86 12126.57 552.40 o 6 6 14 16061.20 14636.66 3071.33 o 1 7 14 9394.46 9064.35 572.49 o 3 7 14 7024.91 6689.90 504.28 o 0 8 14 2749.00 2536.74 874.55 o 2 8 14 441.69 121.64 557.35 o 1 2 15 608.55 873.64 252.58 o 2 3 15 2573.21 2764.16 326.41 o 1 4 15 726.65 608.99 297.07 o 3 4 15 1.38 54.41 240.11 o 2 5 15 356.47 446.25 277.93 o 4 5 15 434.95 272.44 301.43 o 1 6 15 1670.02 1932.22 384.44 o 3 6 15 1442.53 1380.02 340.82 o 5 6 15 1031.95 790.07 476.61 o 2 7 15 3188.74 2514.95 472.21 o 0 0 16 342.47 357.34 2193.56 o 1 1 16 10685.52 11173.32 799.29 o 0 2 16 33103.64 32071.36 1430.39 o 2 2 16 1947.16 2043.45 448.45 o 1 3 16 1207.00 858.21 325.29 o 3 3 16 43524.03 45763.24 1795.86 o 0 4 16 9951.73 10193.51 865.93 o 2 4 16 1819.19 1624.15 374.43 o 4 4 16 7786.16 8067.15 871.63 o 1 5 16 19924.17 20589.68 855.30 o 3 5 16 630.03 430.33 312.20 o 5 5 16 5259.60 6265.02 887.26 o 0 6 16 4468.65 4385.57 696.00 o 2 6 16 17502.58 18591.28 800.04 o 4 6 16 14900.05 12618.48 3080.45 o 1 7 16 5020.98 3386.29 1034.09 o 1 2 17 42495.26 43958.91 1244.55 o 2 3 17 1777.39 1981.92 374.17 o 1 4 17 21727.37 23528.59 1004.31 o 3 4 17 21.63 313.02 346.94 o 2 5 17 28231.89 28217.14 1155.69 o 1 6 17 974.20 741.47 619.64 o 0 0 18 4323.22 4870.68 1401.41 o 1 1 18 1026.30 1393.02 514.29 o 0 2 18 400.40 29.07 496.17 o 2 2 18 2453.43 3069.77 650.90 o 1 3 18 1964.11 1962.49 481.70 o 3 3 18 1017.17 549.36 536.40 o 0 4 18 1227.45 1025.27 640.67 o 2 4 18 2048.44 1905.16 496.66 o 1 5 18 314.96 -627.55 709.06 o 1 2 19 531.75 514.85 426.84 o 2 3 19 1084.16 248.02 677.55 o 1 1 20 50.29 -269.54 1050.81 o