# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_lond2 _shelx_title ' LOND1 Stoe IPDS measurement' _shelx_refln_list_code 4 _shelx_F_calc_maximum 135.14 _exptl_crystal_F_000 386.88 _reflns_d_resolution_high 0.7139 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' 'y, z, x' '-y, -z, x' 'y, -z, -x' '-y, z, -x' 'z, -y, -x' 'z, y, x' '-z, y, -x' '-z, -y, x' 'z, x, y' '-z, x, -y' '-z, -x, y' 'z, -x, -y' 'x, z, y' 'x, -z, -y' '-x, z, -y' '-x, -z, y' _cell_length_a 7.3149 _cell_length_b 7.3149 _cell_length_c 7.3149 _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 0 0 1 351.71 324.90 17.40 o -1 1 1 74.69 72.24 7.20 o 0 1 1 201.40 204.37 5.54 o 1 1 1 71.20 72.12 6.78 o 0 0 2 971.33 985.03 14.65 o -1 1 2 3413.73 3435.85 29.00 o 0 1 2 1111.77 1118.26 7.64 o 1 1 2 3518.06 3580.63 29.43 o -2 2 2 9771.85 11784.41 148.48 o -1 2 2 780.47 759.59 8.18 o 0 2 2 487.59 485.81 5.32 o 1 2 2 739.91 714.02 14.07 o 2 2 2 9328.71 11289.50 115.39 o 0 0 3 5293.07 5458.88 115.29 o -1 1 3 2026.61 2140.23 17.25 o 0 1 3 1.18 7.13 2.04 o 1 1 3 1989.93 2125.41 12.48 o -2 2 3 537.40 535.57 4.83 o -1 2 3 1220.63 1265.66 7.68 o 0 2 3 300.10 307.29 3.19 o 1 2 3 1334.29 1407.46 10.64 o 2 2 3 535.42 553.07 5.17 o -3 3 3 1656.12 1584.64 24.59 o -2 3 3 1329.93 1308.43 12.86 o -1 3 3 52.44 57.55 2.79 o 0 3 3 2563.41 2639.51 35.29 o 1 3 3 84.59 92.49 3.18 o 2 3 3 1404.79 1414.39 14.40 o 3 3 3 1653.83 1595.52 35.38 o 0 0 4 8151.08 9060.38 93.51 o -1 1 4 951.14 1003.94 12.10 o 0 1 4 2719.93 2789.53 20.56 o 1 1 4 846.87 910.52 10.82 o -2 2 4 562.31 545.33 7.03 o -1 2 4 401.06 391.81 3.49 o 0 2 4 580.14 584.91 5.09 o 1 2 4 441.10 441.13 3.98 o 2 2 4 505.53 490.24 4.50 o -3 3 4 394.45 408.38 7.79 o -2 3 4 439.65 412.81 2.76 o -1 3 4 890.14 870.49 7.32 o 0 3 4 181.81 172.29 2.35 o 1 3 4 802.06 783.04 5.15 o 2 3 4 466.77 448.43 3.33 o 3 3 4 353.64 360.93 4.83 o -4 4 4 1137.85 1116.11 14.20 o -3 4 4 1595.90 1555.61 11.11 o -2 4 4 316.30 300.67 3.55 o -1 4 4 60.31 56.90 2.74 o 0 4 4 18264.01 17726.55 220.46 o 1 4 4 51.58 49.01 2.83 o 2 4 4 349.67 346.05 3.95 o 3 4 4 1588.07 1573.14 8.90 o 4 4 4 1134.24 1152.53 31.78 o 0 0 5 1275.88 1330.69 9.43 o -1 1 5 1040.95 980.60 13.93 o 0 1 5 285.17 270.64 3.10 o 1 1 5 1108.02 1060.49 13.80 o -2 2 5 537.10 505.13 5.59 o -1 2 5 493.29 483.18 4.57 o 0 2 5 331.71 327.59 3.30 o 1 2 5 452.90 443.97 3.15 o 2 2 5 598.88 585.65 7.58 o -3 3 5 544.42 499.72 5.05 o -2 3 5 880.02 852.37 6.43 o -1 3 5 44.49 47.47 2.01 o 0 3 5 61.83 65.94 2.01 o 1 3 5 47.69 52.01 2.15 o 2 3 5 835.21 814.23 7.22 o 3 3 5 567.79 542.43 7.28 o -4 4 5 531.87 519.45 5.15 o -3 4 5 251.49 229.51 2.70 o -2 4 5 331.17 320.10 3.81 o -1 4 5 371.33 358.15 3.26 o 0 4 5 1.63 4.35 2.22 o 1 4 5 446.32 431.91 6.55 o 2 4 5 302.76 298.39 3.26 o 3 4 5 298.27 283.59 4.32 o 4 4 5 543.56 536.50 7.91 o -5 5 5 531.74 511.77 17.83 o -4 5 5 256.55 254.35 4.66 o -3 5 5 398.82 394.12 5.92 o -2 5 5 430.15 417.25 5.96 o -1 5 5 128.61 128.19 3.85 o 0 5 5 14.02 14.06 3.55 o 1 5 5 98.65 100.19 3.97 o 2 5 5 428.60 421.10 5.67 o 3 5 5 366.13 366.49 5.29 o 4 5 5 217.68 221.80 4.99 o 5 5 5 581.12 570.90 24.67 o 0 0 6 746.01 759.25 17.66 o -1 1 6 493.83 510.11 6.68 o 0 1 6 72.73 69.91 2.39 o 1 1 6 421.01 427.58 5.20 o -2 2 6 1316.93 1170.69 18.67 o -1 2 6 306.77 306.41 3.25 o 0 2 6 189.86 183.79 3.06 o 1 2 6 334.67 331.11 4.46 o 2 2 6 1448.95 1320.54 26.42 o -3 3 6 352.47 328.70 5.39 o -2 3 6 132.03 128.13 2.51 o -1 3 6 1036.72 994.82 10.62 o 0 3 6 499.51 513.11 5.95 o 1 3 6 993.58 960.24 10.36 o 2 3 6 137.22 137.04 2.99 o 3 3 6 305.50 281.87 4.47 o -4 4 6 313.76 308.68 6.07 o -3 4 6 17.95 21.44 2.63 o -2 4 6 199.95 196.55 2.80 o -1 4 6 365.54 367.66 4.26 o 0 4 6 41.40 42.06 2.40 o 1 4 6 344.97 348.85 3.14 o 2 4 6 236.50 237.02 2.94 o 3 4 6 10.09 11.70 2.96 o 4 4 6 296.08 303.42 5.31 o -5 5 6 58.45 59.71 5.28 o -4 5 6 127.63 125.17 3.13 o -3 5 6 218.91 219.47 3.25 o -2 5 6 202.81 207.96 3.19 o -1 5 6 743.73 745.66 9.62 o 0 5 6 193.88 193.19 3.39 o 1 5 6 764.97 776.04 9.70 o 2 5 6 174.46 179.43 3.32 o 3 5 6 259.21 271.49 3.58 o 4 5 6 144.02 146.11 3.56 o 5 5 6 49.94 53.61 5.96 o -5 6 6 134.06 138.04 6.61 o -4 6 6 125.22 126.60 5.06 o -3 6 6 180.16 186.27 5.86 o -2 6 6 497.63 509.30 11.31 o -1 6 6 62.88 63.66 4.72 o 0 6 6 49.33 48.00 4.56 o 1 6 6 53.19 61.72 4.59 o 2 6 6 438.16 447.27 7.83 o 3 6 6 180.20 182.13 6.26 o 4 6 6 107.18 107.69 5.63 o 5 6 6 152.69 153.71 8.13 o 0 0 7 191.79 200.58 6.50 o -1 1 7 55.33 57.90 4.31 o 0 1 7 618.50 664.41 6.01 o 1 1 7 34.41 41.54 4.76 o -2 2 7 156.92 155.82 4.01 o -1 2 7 465.85 460.18 4.67 o 0 2 7 187.53 190.53 2.91 o 1 2 7 441.88 422.91 4.89 o 2 2 7 144.53 141.81 4.05 o -3 3 7 84.07 82.05 4.52 o -2 3 7 265.88 270.48 3.76 o -1 3 7 613.16 616.43 7.60 o 0 3 7 763.19 758.64 10.85 o 1 3 7 615.44 611.43 8.66 o 2 3 7 246.95 256.40 3.63 o 3 3 7 65.64 63.63 4.81 o -4 4 7 65.12 65.17 5.72 o -3 4 7 968.07 970.23 11.93 o -2 4 7 29.12 30.21 3.14 o -1 4 7 107.06 106.05 3.32 o 0 4 7 1110.15 1128.58 13.49 o 1 4 7 126.75 123.09 3.64 o 2 4 7 25.73 26.03 3.15 o 3 4 7 989.82 1005.01 13.58 o 4 4 7 68.85 64.31 5.70 o -5 5 7 21.87 20.66 6.32 o -4 5 7 55.84 54.72 3.84 o -3 5 7 41.10 39.16 4.03 o -2 5 7 196.46 194.12 3.73 o -1 5 7 238.72 236.68 3.94 o 0 5 7 2.83 6.97 3.18 o 1 5 7 230.64 230.68 3.92 o 2 5 7 217.02 226.80 3.89 o 3 5 7 58.01 61.38 4.17 o 4 5 7 38.68 37.42 4.52 o 5 5 7 16.64 12.21 7.46 o -4 6 7 168.64 166.26 4.84 o -3 6 7 211.43 216.34 4.91 o -2 6 7 123.20 119.92 3.90 o -1 6 7 127.50 129.97 4.10 o 0 6 7 1.79 3.68 4.13 o 1 6 7 150.07 150.02 4.27 o 2 6 7 133.53 136.77 4.15 o 3 6 7 220.74 228.29 5.53 o 4 6 7 174.08 182.16 5.67 o -2 7 7 126.03 129.40 6.74 o -1 7 7 40.14 37.73 7.04 o 0 7 7 1509.09 1550.41 41.00 o 1 7 7 55.44 53.57 7.05 o 2 7 7 129.33 123.86 7.65 o 0 0 8 6858.78 6804.23 118.97 o -1 1 8 657.25 672.48 6.61 o 0 1 8 20.28 16.11 3.65 o 1 1 8 743.86 759.47 10.97 o -2 2 8 241.42 247.50 5.49 o -1 2 8 279.23 285.62 4.16 o 0 2 8 124.63 126.55 3.78 o 1 2 8 245.52 243.29 4.15 o 2 2 8 282.14 287.34 7.84 o -3 3 8 421.95 424.36 8.32 o -2 3 8 101.27 103.28 3.89 o -1 3 8 302.67 296.97 4.00 o 0 3 8 638.80 631.32 8.46 o 1 3 8 352.72 344.27 5.76 o 2 3 8 81.88 82.05 3.73 o 3 3 8 475.59 499.25 11.07 o -4 4 8 3559.41 3770.80 83.85 o -3 4 8 24.18 22.74 4.10 o -2 4 8 199.45 199.62 4.56 o -1 4 8 442.21 449.57 5.82 o 0 4 8 234.72 238.60 4.87 o 1 4 8 453.98 459.61 7.77 o 2 4 8 173.41 168.07 4.64 o 3 4 8 30.82 35.34 4.50 o 4 4 8 3565.42 3821.56 81.88 o -4 5 8 10.08 9.57 6.00 o -3 5 8 324.82 336.80 6.24 o -2 5 8 196.06 206.55 5.18 o -1 5 8 450.72 461.49 8.51 o 0 5 8 255.89 256.93 4.65 o 1 5 8 400.16 408.94 6.81 o 2 5 8 223.60 234.79 6.21 o 3 5 8 276.23 282.93 5.43 o 4 5 8 3.92 8.50 6.04 o -2 6 8 171.71 177.15 6.26 o -1 6 8 75.77 67.46 5.15 o 0 6 8 107.86 102.60 5.11 o 1 6 8 93.28 89.02 5.46 o 2 6 8 145.87 137.04 5.88 o 0 0 9 12.88 22.82 9.99 o -1 1 9 50.84 48.80 6.44 o 0 1 9 0.78 -2.64 4.64 o 1 1 9 37.57 31.69 6.23 o -2 2 9 200.92 207.85 6.82 o -1 2 9 221.95 220.38 4.95 o 0 2 9 85.55 83.74 4.64 o 1 2 9 222.36 220.25 4.91 o 2 2 9 171.83 167.99 6.89 o -3 3 9 35.75 36.51 7.79 o -2 3 9 142.56 133.46 5.55 o -1 3 9 147.36 140.20 5.18 o 0 3 9 56.03 53.52 4.77 o 1 3 9 129.66 129.61 5.13 o 2 3 9 157.18 163.48 5.43 o 3 3 9 41.14 44.76 7.61 o -2 4 9 119.91 119.72 5.46 o -1 4 9 145.07 140.51 5.75 o 0 4 9 90.89 89.88 5.62 o 1 4 9 119.81 112.81 5.57 o 2 4 9 132.18 130.59 5.54 o 0 0 10 21.43 17.89 11.63 o -1 1 10 516.05 522.90 8.92 o 0 1 10 145.01 149.67 6.43 o 1 1 10 532.59 552.26 12.98 o -1 2 10 30.86 35.05 6.77 o 0 2 10 16.19 18.10 6.56 o 1 2 10 27.21 18.19 7.17 o