# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # #data_y1266 data_I _shelx_title ' C:\XSCANS\Y1266 in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 211.02 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8413 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 13.4910 _cell_length_b 13.3750 _cell_length_c 9.9030 _cell_angle_alpha 90.000 _cell_angle_beta 93.510 _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 -3 1 -11 48.37 47.43 9.50 o -1 1 -11 69.06 73.89 10.08 o 1 1 -11 99.47 112.24 14.75 o -4 2 -11 5.18 4.71 8.64 o -2 2 -11 18.49 18.67 8.41 o 0 2 -11 8.26 5.76 11.66 o 2 2 -11 40.01 44.25 12.56 o -3 3 -11 23.09 7.49 9.28 o -1 3 -11 2.88 -4.38 11.04 o 1 3 -11 6.36 8.42 11.09 o 3 3 -11 43.42 47.82 12.61 o -2 4 -11 45.73 43.68 13.47 o 0 4 -11 31.56 26.22 12.32 o 2 4 -11 7.61 18.22 11.09 o 4 4 -11 188.08 206.65 17.94 o -1 5 -11 118.03 108.15 15.56 o 1 5 -11 36.64 30.45 11.85 o 3 5 -11 1.29 3.85 12.47 o -6 0 -10 173.04 173.15 17.75 o -4 0 -10 231.94 224.20 17.61 o -2 0 -10 81.02 89.12 13.32 o 0 0 -10 94.20 118.57 13.37 o -7 1 -10 8.23 10.31 9.18 o -5 1 -10 263.46 287.64 13.37 o -3 1 -10 146.89 182.37 11.51 o -1 1 -10 228.15 269.64 11.60 o 1 1 -10 61.48 65.04 12.09 o -6 2 -10 126.48 114.34 11.24 o -4 2 -10 50.34 49.34 9.54 o -2 2 -10 44.02 54.36 8.49 o 0 2 -10 219.93 227.87 15.94 o 2 2 -10 579.91 544.14 21.08 o -7 3 -10 368.04 361.34 16.02 o -5 3 -10 103.35 95.98 10.84 o -3 3 -10 0.53 4.95 8.16 o -1 3 -10 30.64 51.29 11.47 o 1 3 -10 22.34 19.27 10.94 o 3 3 -10 322.59 409.10 19.18 o -6 4 -10 2.99 -4.40 9.10 o -4 4 -10 444.82 479.25 16.45 o -2 4 -10 643.21 600.95 24.41 o 0 4 -10 119.37 112.24 13.18 o 2 4 -10 156.69 155.50 14.70 o 4 4 -10 16.26 30.55 11.85 o -5 5 -10 89.23 77.69 11.82 o -3 5 -10 408.58 439.79 22.70 o -1 5 -10 98.66 98.54 14.66 o 1 5 -10 570.12 623.31 24.08 o 3 5 -10 209.98 247.09 17.13 o 5 5 -10 72.84 102.87 14.70 o -4 6 -10 320.30 321.84 21.08 o -2 6 -10 420.46 433.47 22.46 o 0 6 -10 444.25 485.42 22.17 o 2 6 -10 154.49 196.32 17.27 o 4 6 -10 61.47 62.09 13.13 o 6 6 -10 45.45 67.80 14.42 o -3 7 -10 105.93 114.53 16.46 o -1 7 -10 369.50 393.35 21.89 o 1 7 -10 15.10 26.65 11.66 o 3 7 -10 128.44 160.21 15.80 o 5 7 -10 126.67 161.11 16.13 o 0 8 -10 286.62 286.30 19.98 o 2 8 -10 117.70 133.47 15.61 o -9 1 -9 2.16 4.69 8.73 o -7 1 -9 3.63 3.39 7.89 o -5 1 -9 100.29 79.13 9.36 o -3 1 -9 108.74 96.15 9.56 o -1 1 -9 95.13 90.77 7.99 o 1 1 -9 97.42 102.30 11.75 o -8 2 -9 5.12 -1.55 8.78 o -6 2 -9 76.42 71.68 8.83 o -4 2 -9 245.65 223.62 11.62 o -2 2 -9 59.64 58.28 8.26 o 0 2 -9 13.93 13.66 9.37 o 2 2 -9 15.26 9.75 9.18 o -9 3 -9 85.57 81.45 11.14 o -7 3 -9 130.98 133.08 11.25 o -5 3 -9 77.51 82.73 9.30 o -3 3 -9 138.21 132.04 9.99 o -1 3 -9 14.62 14.46 9.80 o 1 3 -9 1.07 2.52 8.95 o 3 3 -9 111.31 118.86 11.32 o -8 4 -9 143.76 134.59 11.71 o -6 4 -9 51.00 40.38 9.01 o -4 4 -9 908.28 895.12 19.85 o -2 4 -9 92.33 76.13 13.66 o 0 4 -9 64.19 68.75 11.51 o 2 4 -9 308.21 305.85 16.84 o 4 4 -9 49.16 41.25 11.32 o -7 5 -9 43.35 42.49 8.97 o -5 5 -9 86.91 96.36 10.42 o -3 5 -9 72.25 78.03 12.61 o -1 5 -9 751.97 748.41 24.98 o 1 5 -9 120.06 139.51 13.70 o 3 5 -9 1323.75 1294.40 31.07 o 5 5 -9 59.98 96.97 11.99 o -6 6 -9 30.19 23.16 9.08 o -4 6 -9 64.16 83.27 13.70 o -2 6 -9 438.25 444.69 20.27 o 0 6 -9 530.38 606.61 22.84 o 2 6 -9 746.45 707.34 24.22 o 4 6 -9 274.17 292.29 17.56 o 6 6 -9 175.31 220.11 16.08 o -5 7 -9 28.31 36.02 12.94 o -3 7 -9 22.86 25.36 11.61 o -1 7 -9 105.99 91.69 14.27 o 1 7 -9 19.68 33.50 12.37 o 3 7 -9 101.59 105.34 13.04 o 5 7 -9 29.30 27.64 11.51 o 7 7 -9 220.19 242.24 17.27 o -4 8 -9 11.75 12.94 12.28 o -2 8 -9 18.50 19.60 11.66 o 0 8 -9 72.29 71.23 12.56 o 2 8 -9 118.54 119.19 13.80 o 4 8 -9 16.28 17.65 10.85 o 6 8 -9 55.60 59.48 12.75 o -3 9 -9 67.74 93.50 13.85 o -1 9 -9 80.94 77.94 13.47 o 1 9 -9 98.50 93.21 14.23 o 3 9 -9 162.14 173.48 16.56 o 5 9 -9 1.28 -2.19 11.75 o 0 10 -9 36.19 30.83 12.99 o 2 10 -9 0.36 6.19 11.66 o -10 0 -8 36.73 37.73 13.28 o -8 0 -8 130.98 146.93 15.84 o -6 0 -8 299.37 310.85 17.65 o -4 0 -8 582.40 548.95 21.55 o -2 0 -8 1817.05 1849.20 32.31 o 0 0 -8 261.87 304.52 14.75 o -11 1 -8 24.25 39.67 10.49 o -9 1 -8 168.67 174.62 11.64 o -7 1 -8 113.78 123.87 9.94 o -5 1 -8 518.27 522.66 23.62 o -3 1 -8 28.95 26.77 7.10 o -1 1 -8 166.72 174.03 8.69 o 1 1 -8 311.19 298.00 14.13 o -10 2 -8 45.38 65.22 10.46 o -8 2 -8 23.97 28.63 13.97 o -6 2 -8 134.23 116.22 9.84 o -4 2 -8 704.65 665.84 15.71 o -2 2 -8 636.72 611.07 14.06 o 0 2 -8 858.54 855.13 21.89 o 2 2 -8 665.58 655.62 19.08 o -9 3 -8 49.86 64.41 11.56 o -7 3 -8 159.73 181.83 10.81 o -5 3 -8 1168.51 1136.75 20.52 o -3 3 -8 635.22 599.99 31.14 o -1 3 -8 252.45 269.07 14.08 o 1 3 -8 142.64 145.98 11.51 o 3 3 -8 465.03 456.49 17.84 o -10 4 -8 283.85 295.04 16.87 o -8 4 -8 120.92 123.61 13.16 o -6 4 -8 269.09 266.40 12.48 o -4 4 -8 126.89 137.03 9.77 o -2 4 -8 250.87 257.13 15.65 o 0 4 -8 1002.06 975.80 24.41 o 2 4 -8 664.43 654.24 20.17 o 4 4 -8 1264.52 1316.24 28.17 o -9 5 -8 74.67 58.22 11.05 o -7 5 -8 235.22 260.61 12.47 o -5 5 -8 1011.33 1010.84 20.17 o -3 5 -8 749.72 762.54 23.22 o -1 5 -8 2572.69 2511.77 38.40 o 1 5 -8 1955.08 1955.16 34.40 o 3 5 -8 379.60 384.69 17.51 o 5 5 -8 545.93 614.32 22.08 o -8 6 -8 196.74 196.29 12.85 o -6 6 -8 188.08 201.32 11.62 o -4 6 -8 255.63 248.42 16.75 o -2 6 -8 64.04 67.28 11.94 o 0 6 -8 208.94 223.73 14.80 o 2 6 -8 319.39 322.46 17.32 o 4 6 -8 41.31 50.72 11.70 o 6 6 -8 55.12 84.79 11.99 o -7 7 -8 250.29 255.96 16.39 o -5 7 -8 345.15 382.93 19.51 o -3 7 -8 391.35 361.62 18.56 o -1 7 -8 131.95 115.57 13.23 o 1 7 -8 653.47 586.68 21.84 o 3 7 -8 247.25 298.43 16.89 o 5 7 -8 2.96 17.99 9.90 o 7 7 -8 113.40 116.62 14.27 o -6 8 -8 39.29 38.35 13.56 o -4 8 -8 589.53 558.60 23.93 o -2 8 -8 425.42 491.04 20.60 o 0 8 -8 448.87 458.40 20.84 o 2 8 -8 309.86 334.07 17.94 o 4 8 -8 192.66 225.49 16.37 o 6 8 -8 577.90 586.25 23.27 o 8 8 -8 306.33 389.69 20.84 o -5 9 -8 21.72 26.69 13.47 o -3 9 -8 23.72 39.44 12.61 o -1 9 -8 82.30 101.44 12.42 o 1 9 -8 234.88 266.26 17.03 o 3 9 -8 276.85 289.77 17.32 o 5 9 -8 291.78 314.46 18.51 o 7 9 -8 286.82 282.54 19.08 o -4 10 -8 307.86 306.28 20.65 o -2 10 -8 189.07 204.98 16.94 o 0 10 -8 499.27 486.52 23.08 o 2 10 -8 185.80 201.60 16.03 o 4 10 -8 80.60 94.40 13.70 o 6 10 -8 145.02 146.36 15.99 o -3 11 -8 215.70 230.91 18.60 o -1 11 -8 45.66 49.29 13.89 o 1 11 -8 148.50 143.51 16.32 o 3 11 -8 15.01 2.47 12.51 o -11 1 -7 12.28 12.62 8.44 o -9 1 -7 65.81 67.28 8.66 o -7 1 -7 92.08 89.14 8.62 o -5 1 -7 135.81 133.36 8.46 o -3 1 -7 16.14 12.61 5.75 o -1 1 -7 1595.63 1583.03 42.11 o 1 1 -7 1149.35 1180.73 22.79 o -12 2 -7 18.88 8.45 9.09 o -10 2 -7 191.55 166.91 13.30 o -8 2 -7 456.60 440.90 14.21 o -6 2 -7 105.53 106.37 14.37 o -4 2 -7 310.68 317.70 10.53 o -2 2 -7 170.22 179.42 8.20 o 0 2 -7 27.59 37.11 7.61 o 2 2 -7 245.03 235.57 11.66 o -11 3 -7 70.94 55.69 10.40 o -9 3 -7 155.10 144.39 11.04 o -7 3 -7 150.05 161.01 10.23 o -5 3 -7 172.66 159.24 9.21 o -3 3 -7 108.83 102.48 7.43 o -1 3 -7 71.62 83.93 9.18 o 1 3 -7 244.70 228.15 11.80 o 3 3 -7 113.18 121.05 10.56 o -10 4 -7 198.97 182.16 12.27 o -8 4 -7 329.84 328.17 21.82 o -6 4 -7 318.55 319.24 12.17 o -4 4 -7 130.59 120.04 9.44 o -2 4 -7 200.75 225.01 12.70 o 0 4 -7 748.90 766.72 20.17 o 2 4 -7 1591.32 1498.14 27.12 o 4 4 -7 2659.18 2660.41 36.49 o -11 5 -7 33.82 28.56 11.32 o -9 5 -7 15.22 18.10 8.85 o -7 5 -7 10.91 9.28 7.98 o -5 5 -7 447.18 457.12 32.76 o -3 5 -7 149.99 136.65 11.99 o -1 5 -7 317.79 292.05 14.51 o 1 5 -7 1719.18 1651.97 29.41 o 3 5 -7 464.14 440.75 17.22 o 5 5 -7 591.99 603.85 20.13 o -10 6 -7 3.34 -1.68 8.92 o -8 6 -7 161.37 166.34 11.09 o -6 6 -7 319.77 304.15 12.35 o -4 6 -7 575.01 511.88 19.89 o -2 6 -7 843.23 781.33 22.03 o 0 6 -7 1419.21 1347.26 27.74 o 2 6 -7 4230.74 4083.99 47.15 o 4 6 -7 2131.98 2155.57 35.64 o 6 6 -7 500.31 520.21 20.27 o -9 7 -7 73.06 65.13 9.61 o -7 7 -7 207.21 193.82 11.61 o -5 7 -7 47.15 50.44 11.66 o -3 7 -7 447.33 435.80 19.08 o -1 7 -7 1047.68 1035.04 25.88 o 1 7 -7 81.47 93.78 11.85 o 3 7 -7 1124.88 1083.38 26.84 o 5 7 -7 1138.06 1129.34 28.17 o 7 7 -7 512.41 477.19 20.70 o -8 8 -7 64.38 55.20 10.16 o -6 8 -7 50.47 47.25 13.08 o -4 8 -7 126.10 118.95 13.56 o -2 8 -7 22.08 26.60 10.18 o 0 8 -7 180.25 174.05 13.66 o 2 8 -7 42.11 45.25 10.90 o 4 8 -7 138.71 139.84 13.37 o 6 8 -7 221.79 208.60 14.99 o 8 8 -7 444.74 412.53 20.56 o -7 9 -7 9.33 10.66 12.23 o -5 9 -7 143.36 165.34 15.99 o -3 9 -7 132.45 139.18 14.23 o -1 9 -7 62.09 69.47 12.47 o 1 9 -7 161.38 154.59 14.08 o 3 9 -7 103.67 102.44 12.37 o 5 9 -7 128.31 146.60 13.61 o 7 9 -7 166.39 173.48 15.23 o 9 9 -7 14.89 12.04 11.37 o -6 10 -7 457.90 484.38 22.70 o -4 10 -7 157.81 130.56 14.94 o -2 10 -7 9.65 4.19 10.71 o 0 10 -7 25.06 14.66 11.61 o 2 10 -7 3.34 -2.85 10.33 o 4 10 -7 147.42 132.51 13.56 o 6 10 -7 52.20 58.76 12.47 o 8 10 -7 58.29 72.61 14.18 o -5 11 -7 37.86 41.82 12.37 o -3 11 -7 181.54 169.77 15.42 o -1 11 -7 235.70 237.86 16.80 o 1 11 -7 545.55 546.99 23.31 o 3 11 -7 38.41 38.35 12.37 o 5 11 -7 9.24 20.46 11.56 o 7 11 -7 58.85 60.76 13.80 o -2 12 -7 2.52 15.99 11.51 o 0 12 -7 120.47 88.26 14.89 o 2 12 -7 75.78 75.37 13.61 o 4 12 -7 88.94 82.17 15.08 o -12 0 -6 326.28 334.59 19.89 o -10 0 -6 223.51 260.22 16.75 o -8 0 -6 903.40 885.30 25.17 o -6 0 -6 2691.74 2616.97 36.83 o -4 0 -6 1216.90 1153.99 22.93 o -2 0 -6 4374.49 4598.06 41.54 o 0 0 -6 2928.35 2790.88 30.59 o -13 1 -6 14.93 10.24 9.42 o -11 1 -6 26.26 28.20 9.22 o -9 1 -6 49.46 51.36 7.97 o -7 1 -6 200.90 197.76 9.82 o -5 1 -6 977.30 921.82 15.71 o -3 1 -6 1812.93 1804.52 43.23 o -1 1 -6 1450.97 1406.94 38.99 o 1 1 -6 1630.09 1563.00 23.51 o -12 2 -6 115.08 98.49 10.78 o -10 2 -6 25.72 21.78 8.11 o -8 2 -6 457.27 460.89 18.25 o -6 2 -6 301.44 305.68 10.76 o -4 2 -6 442.44 443.80 11.01 o -2 2 -6 1392.28 1284.46 16.23 o 0 2 -6 1010.50 996.40 19.32 o 2 2 -6 1051.07 1041.93 19.46 o -11 3 -6 126.91 99.83 10.40 o -9 3 -6 946.65 887.04 39.59 o -7 3 -6 1206.94 1144.92 19.38 o -5 3 -6 101.25 97.47 7.52 o -3 3 -6 343.66 339.04 21.67 o -1 3 -6 91.29 77.51 8.09 o 1 3 -6 618.47 599.48 15.56 o 3 3 -6 313.35 348.82 12.42 o -12 4 -6 491.97 493.53 17.54 o -10 4 -6 35.43 21.73 8.94 o -8 4 -6 632.82 584.34 16.09 o -6 4 -6 44.86 46.25 7.35 o -4 4 -6 646.89 621.78 12.91 o -2 4 -6 498.09 511.93 15.46 o 0 4 -6 401.64 410.67 13.80 o 2 4 -6 98.77 72.80 7.61 o 4 4 -6 519.88 473.43 15.46 o -11 5 -6 208.21 209.21 12.94 o -9 5 -6 70.70 79.05 10.99 o -7 5 -6 142.89 148.34 9.60 o -5 5 -6 787.88 818.35 15.56 o -3 5 -6 1012.23 974.32 22.17 o -1 5 -6 1578.09 1550.20 26.36 o 1 5 -6 1198.89 1162.08 22.55 o 3 5 -6 1516.30 1528.41 26.07 o 5 5 -6 4106.18 4100.27 44.54 o -10 6 -6 94.91 114.51 16.87 o -8 6 -6 223.17 228.25 11.15 o -6 6 -6 148.99 138.18 9.30 o -4 6 -6 0.91 2.19 7.80 o -2 6 -6 96.96 101.59 9.71 o 0 6 -6 45.49 41.82 8.85 o 2 6 -6 1754.71 1643.08 28.36 o 4 6 -6 315.30 345.49 14.89 o 6 6 -6 3966.88 4090.99 47.06 o -11 7 -6 2.61 8.41 9.33 o -9 7 -6 75.69 72.00 9.77 o -7 7 -6 240.79 241.74 11.50 o -5 7 -6 321.40 304.95 15.75 o -3 7 -6 3.34 2.71 8.56 o -1 7 -6 925.88 894.53 22.13 o 1 7 -6 944.08 904.81 22.32 o 3 7 -6 155.25 146.74 11.37 o 5 7 -6 2767.55 2748.39 39.35 o 7 7 -6 988.01 1034.27 26.93 o -10 8 -6 233.03 227.33 13.50 o -8 8 -6 161.16 159.70 11.07 o -6 8 -6 165.12 162.68 14.04 o -4 8 -6 360.32 333.73 16.42 o -2 8 -6 233.18 219.02 14.27 o 0 8 -6 921.91 852.51 23.31 o 2 8 -6 1108.47 1065.58 25.36 o 4 8 -6 691.40 686.41 22.03 o 6 8 -6 201.04 208.31 14.99 o 8 8 -6 93.78 84.31 12.80 o -9 9 -6 129.60 128.93 11.59 o -7 9 -6 25.10 28.74 11.75 o -5 9 -6 168.53 202.32 14.56 o -3 9 -6 454.52 423.62 18.27 o -1 9 -6 150.84 135.08 12.37 o 1 9 -6 45.85 39.54 10.09 o 3 9 -6 87.53 108.96 11.85 o 5 9 -6 50.04 41.78 11.09 o 7 9 -6 93.85 127.80 13.32 o 9 9 -6 147.98 149.98 14.80 o -8 10 -6 148.08 161.49 17.18 o -6 10 -6 229.85 259.41 17.75 o -4 10 -6 246.82 270.07 17.18 o -2 10 -6 116.87 134.27 13.08 o 0 10 -6 72.61 67.28 11.85 o 2 10 -6 182.18 186.66 13.66 o 4 10 -6 219.17 240.95 15.80 o 6 10 -6 84.26 108.68 12.94 o 8 10 -6 173.81 200.65 16.56 o -7 11 -6 3.09 5.52 12.61 o -5 11 -6 42.88 59.33 12.89 o -3 11 -6 153.68 171.63 15.32 o -1 11 -6 906.90 867.55 26.26 o 1 11 -6 95.02 112.05 13.42 o 3 11 -6 578.00 577.87 22.55 o 5 11 -6 217.60 225.39 16.94 o 7 11 -6 97.42 131.90 15.32 o -6 12 -6 103.69 111.53 15.99 o -4 12 -6 11.16 16.37 11.85 o -2 12 -6 415.04 362.90 19.98 o 0 12 -6 248.21 253.80 17.51 o 2 12 -6 40.09 48.91 12.09 o 4 12 -6 334.97 329.36 18.98 o 6 12 -6 242.38 247.04 18.08 o -3 13 -6 310.39 352.01 20.84 o -1 13 -6 122.17 108.49 14.89 o 1 13 -6 114.60 177.57 16.56 o 3 13 -6 108.04 140.13 16.80 o -13 1 -5 29.94 24.51 9.18 o -11 1 -5 8.12 12.17 7.48 o -9 1 -5 1021.25 955.62 18.54 o -7 1 -5 647.86 672.01 14.10 o -5 1 -5 530.31 537.99 12.51 o -3 1 -5 625.93 609.75 11.73 o -1 1 -5 1743.20 1763.33 51.25 o 1 1 -5 8152.02 8116.32 46.01 o -12 2 -5 67.46 62.69 9.69 o -10 2 -5 407.49 403.43 13.64 o -8 2 -5 1454.54 1400.77 20.66 o -6 2 -5 503.65 534.08 15.77 o -4 2 -5 231.91 230.59 7.87 o -2 2 -5 2443.48 2471.48 19.98 o 0 2 -5 414.97 431.28 12.04 o 2 2 -5 632.81 611.66 13.94 o -13 3 -5 89.97 73.96 11.02 o -11 3 -5 52.52 61.13 8.46 o -9 3 -5 258.18 232.59 11.07 o -7 3 -5 309.81 299.43 25.15 o -5 3 -5 160.22 148.51 7.30 o -3 3 -5 720.48 695.10 11.69 o -1 3 -5 625.84 601.00 14.61 o 1 3 -5 182.84 192.70 8.80 o 3 3 -5 612.89 583.39 14.42 o -12 4 -5 25.77 17.67 9.27 o -10 4 -5 162.66 163.52 14.56 o -8 4 -5 242.39 239.17 10.48 o -6 4 -5 447.04 431.42 11.74 o -4 4 -5 176.35 195.34 18.32 o -2 4 -5 644.66 620.17 15.37 o 0 4 -5 111.15 122.14 7.80 o 2 4 -5 234.19 198.51 9.47 o 4 4 -5 298.07 338.83 12.32 o -13 5 -5 4.55 -0.51 9.12 o -11 5 -5 17.33 10.52 7.97 o -9 5 -5 34.01 38.68 8.26 o -7 5 -5 28.36 30.44 6.54 o -5 5 -5 89.11 102.59 7.20 o -3 5 -5 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