# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title 'goe in Pbnm' _shelx_refln_list_code 4 _shelx_F_calc_maximum 90.13 _exptl_crystal_F_000 172.00 _reflns_d_resolution_high 0.5474 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x-1/2, -y-1/2, z-1/2' 'x, y, -z-1/2' _cell_length_a 4.5979 _cell_length_b 9.9510 _cell_length_c 3.0178 _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 2 0 0 841.45 780.34 11.64 o 4 0 0 519.17 518.81 5.39 o 6 0 0 30.98 32.18 2.01 o 8 0 0 464.43 462.63 10.03 o 1 1 0 3286.85 1976.98 28.89 o 2 1 0 474.56 445.22 3.19 o 3 1 0 235.84 218.75 2.26 o 4 1 0 2242.87 2292.42 12.10 o 5 1 0 30.67 31.62 1.32 o 6 1 0 251.57 245.17 3.56 o 7 1 0 106.20 105.24 2.69 o 8 1 0 191.56 196.67 6.30 o 0 2 0 579.00 667.34 11.01 o 1 2 0 562.06 592.56 4.86 o 2 2 0 224.33 226.50 2.03 o 3 2 0 2000.04 2066.25 10.75 o 4 2 0 32.95 34.16 1.00 o 5 2 0 1351.67 1377.00 11.04 o 6 2 0 10.88 10.49 1.03 o 7 2 0 357.51 368.04 5.19 o 8 2 0 11.67 8.57 2.36 o 1 3 0 4047.37 4439.20 23.99 o 2 3 0 168.24 152.23 1.56 o 3 3 0 2073.54 2175.28 10.27 o 4 3 0 357.15 360.21 3.30 o 5 3 0 68.08 70.80 2.28 o 6 3 0 85.25 82.57 2.10 o 7 3 0 46.79 42.60 1.86 o 8 3 0 21.22 15.44 2.54 o 0 4 0 3400.51 3561.85 37.79 o 1 4 0 2479.64 2813.92 13.97 o 2 4 0 2857.04 3057.04 16.19 o 3 4 0 77.44 74.54 1.23 o 4 4 0 110.71 115.90 2.79 o 5 4 0 348.84 337.21 4.19 o 6 4 0 49.09 49.48 1.80 o 7 4 0 210.23 212.09 5.10 o 1 5 0 143.42 151.74 1.63 o 2 5 0 1806.97 1899.39 10.70 o 3 5 0 23.99 22.23 0.74 o 4 5 0 998.28 1015.44 7.98 o 5 5 0 50.58 52.46 1.99 o 6 5 0 985.37 1008.39 8.91 o 7 5 0 34.42 31.66 2.27 o 0 6 0 2024.18 2091.00 15.47 o 1 6 0 162.82 159.23 2.05 o 2 6 0 1136.16 1142.00 6.70 o 3 6 0 756.20 778.72 5.57 o 4 6 0 96.34 101.08 2.04 o 5 6 0 446.76 454.68 5.92 o 6 6 0 30.59 26.03 1.35 o 7 6 0 198.07 196.25 5.86 o 1 7 0 2905.34 2982.21 15.44 o 2 7 0 15.75 16.13 1.49 o 3 7 0 687.60 697.58 5.61 o 4 7 0 202.64 201.87 2.95 o 5 7 0 1.86 0.83 1.58 o 6 7 0 6.53 5.46 1.60 o 7 7 0 161.23 159.16 3.98 o 0 8 0 37.49 37.76 1.26 o 1 8 0 14.18 16.20 1.00 o 2 8 0 973.78 983.74 6.71 o 3 8 0 1146.38 1163.73 10.03 o 4 8 0 3.36 3.82 0.77 o 5 8 0 617.49 634.37 12.65 o 6 8 0 28.60 24.01 1.55 o 7 8 0 190.97 191.43 6.61 o 1 9 0 453.33 441.85 3.67 o 2 9 0 651.94 644.60 6.34 o 3 9 0 5.81 8.59 2.08 o 4 9 0 549.16 553.38 5.53 o 5 9 0 47.47 47.48 2.38 o 6 9 0 598.58 598.09 6.99 o 7 9 0 73.87 71.86 4.20 o 0 10 0 1705.36 1727.09 13.09 o 1 10 0 16.52 16.13 0.83 o 2 10 0 959.95 950.37 7.31 o 3 10 0 32.99 32.83 1.28 o 4 10 0 80.75 83.03 2.63 o 5 10 0 38.10 36.92 3.21 o 6 10 0 23.61 22.71 1.85 o 1 11 0 921.52 921.19 6.83 o 2 11 0 197.21 189.43 2.73 o 3 11 0 76.44 75.90 1.84 o 4 11 0 230.51 232.43 3.12 o 5 11 0 40.73 40.90 2.32 o 6 11 0 227.03 230.90 7.38 o 0 12 0 58.67 55.74 3.40 o 1 12 0 4.33 3.07 0.65 o 2 12 0 65.55 63.35 1.70 o 3 12 0 771.15 788.38 6.70 o 4 12 0 6.40 5.32 1.23 o 5 12 0 545.49 546.34 7.08 o 6 12 0 1.00 1.66 1.81 o 1 13 0 611.80 605.45 5.09 o 2 13 0 28.88 27.58 1.57 o 3 13 0 138.82 140.76 3.07 o 4 13 0 379.04 393.30 5.97 o 5 13 0 6.33 7.81 1.85 o 0 14 0 805.44 806.74 8.77 o 1 14 0 7.67 7.87 0.82 o 2 14 0 407.78 400.92 4.73 o 3 14 0 39.18 37.34 2.06 o 4 14 0 63.36 61.43 2.46 o 5 14 0 30.96 23.68 2.79 o 1 15 0 57.05 60.67 2.19 o 2 15 0 277.50 276.91 4.64 o 3 15 0 46.62 45.41 3.33 o 4 15 0 223.91 227.27 6.25 o 0 16 0 80.55 83.55 4.44 o 1 16 0 178.53 179.81 4.43 o 2 16 0 182.58 179.90 4.72 o 3 16 0 103.79 93.17 7.05 o 1 17 0 374.03 378.98 5.60 o 2 17 0 0.78 -0.30 1.53 o 1 0 1 648.55 631.46 7.91 o 3 0 1 2203.85 2244.87 17.00 o 5 0 1 1180.30 1200.49 15.60 o 7 0 1 446.62 474.45 12.12 o 1 1 1 4145.48 4387.54 56.13 o 2 1 1 1238.28 1357.13 9.21 o 3 1 1 459.97 457.64 3.47 o 4 1 1 225.29 219.78 2.62 o 5 1 1 25.43 23.73 1.34 o 6 1 1 553.95 571.60 6.54 o 7 1 1 175.44 179.01 3.97 o 8 1 1 22.58 22.02 1.84 o 0 2 1 2414.01 2392.10 28.71 o 1 2 1 653.79 759.22 5.27 o 2 2 1 4694.39 5098.43 29.47 o 3 2 1 529.74 536.40 4.31 o 4 2 1 117.70 117.53 1.69 o 5 2 1 73.75 77.59 1.93 o 6 2 1 82.44 89.53 2.47 o 7 2 1 3.18 4.70 2.67 o 8 2 1 129.18 131.17 3.73 o 1 3 1 373.86 350.74 2.76 o 2 3 1 1290.02 1294.40 8.51 o 3 3 1 574.07 578.92 4.03 o 4 3 1 1270.24 1285.96 9.55 o 5 3 1 79.68 76.52 2.92 o 6 3 1 717.22 765.31 9.14 o 7 3 1 0.59 -0.68 1.48 o 8 3 1 103.76 104.09 3.01 o 0 4 1 1449.17 1427.64 12.98 o 1 4 1 363.63 356.27 2.73 o 2 4 1 659.65 659.25 4.87 o 3 4 1 1161.79 1188.19 8.56 o 4 4 1 32.13 32.86 1.81 o 5 4 1 862.16 876.59 8.82 o 6 4 1 6.52 5.77 1.28 o 7 4 1 259.53 266.19 8.03 o 8 4 1 71.73 72.74 2.61 o 1 5 1 4108.83 4320.78 24.88 o 2 5 1 6.66 7.27 0.45 o 3 5 1 423.59 429.31 2.98 o 4 5 1 106.70 110.22 2.46 o 5 5 1 55.61 60.28 3.68 o 6 5 1 2.73 2.83 1.18 o 7 5 1 242.55 245.12 5.10 o 0 6 1 4398.08 4554.64 27.95 o 1 6 1 9.56 10.82 0.48 o 2 6 1 169.21 169.17 1.57 o 3 6 1 852.90 863.37 5.18 o 4 6 1 182.33 184.57 2.70 o 5 6 1 507.87 519.44 9.27 o 6 6 1 8.84 9.09 1.38 o 7 6 1 127.35 140.74 3.94 o 1 7 1 48.06 47.19 0.85 o 2 7 1 393.70 387.07 2.53 o 3 7 1 23.95 22.92 0.88 o 4 7 1 1753.53 1814.83 14.37 o 5 7 1 0.17 -0.70 1.07 o 6 7 1 290.51 311.40 5.20 o 7 7 1 2.74 4.64 1.63 o 0 8 1 1977.15 1958.76 17.55 o 1 8 1 39.47 37.27 0.76 o 2 8 1 933.19 925.23 4.68 o 3 8 1 205.52 203.01 1.97 o 4 8 1 111.37 109.44 2.37 o 5 8 1 204.88 200.89 4.40 o 6 8 1 41.46 41.65 1.97 o 7 8 1 54.10 53.97 2.40 o 1 9 1 1211.30 1187.83 6.57 o 2 9 1 171.31 161.86 1.76 o 3 9 1 642.28 646.15 4.09 o 4 9 1 58.63 59.86 1.79 o 5 9 1 21.65 23.03 1.23 o 6 9 1 143.31 143.61 4.87 o 7 9 1 38.23 33.87 2.67 o 0 10 1 125.33 123.10 2.59 o 1 10 1 646.91 629.97 4.11 o 2 10 1 31.71 31.25 1.21 o 3 10 1 326.05 323.09 3.30 o 4 10 1 4.45 4.01 0.84 o 5 10 1 645.64 682.68 6.53 o 6 10 1 0.36 0.95 1.79 o 1 11 1 360.95 342.43 2.81 o 2 11 1 285.59 272.46 3.11 o 3 11 1 319.34 320.88 3.42 o 4 11 1 302.64 310.78 3.87 o 5 11 1 33.51 34.38 2.46 o 6 11 1 305.19 328.89 7.08 o 0 12 1 1043.85 1037.88 8.77 o 1 12 1 1.14 1.95 0.52 o 2 12 1 655.54 652.05 5.08 o 3 12 1 0.01 0.20 0.59 o 4 12 1 74.73 75.88 1.81 o 5 12 1 3.03 2.31 1.18 o 6 12 1 34.75 32.24 3.75 o 1 13 1 235.65 233.47 2.92 o 2 13 1 95.23 97.53 1.76 o 3 13 1 125.12 128.38 1.99 o 4 13 1 550.00 571.60 6.25 o 5 13 1 1.88 2.18 1.27 o 0 14 1 335.31 332.98 4.70 o 1 14 1 42.50 41.97 1.40 o 2 14 1 2.14 3.64 0.95 o 3 14 1 390.31 399.61 5.58 o 4 14 1 26.61 26.81 1.73 o 5 14 1 347.85 336.00 5.54 o 1 15 1 570.98 585.53 4.97 o 2 15 1 61.03 56.83 2.32 o 3 15 1 101.95 106.68 2.62 o 4 15 1 5.40 3.54 1.37 o 0 16 1 382.51 398.27 10.88 o 1 16 1 9.15 9.06 1.43 o 2 16 1 253.17 262.80 5.27 o 3 16 1 94.04 95.49 2.56 o 1 17 1 9.56 9.23 1.29 o 2 17 1 132.65 133.75 3.26 o 0 0 2 8122.82 8055.44 123.34 o 2 0 2 636.44 644.30 11.77 o 4 0 2 311.52 277.89 7.95 o 6 0 2 23.61 20.03 3.57 o 1 1 2 1301.84 1327.66 13.02 o 2 1 2 283.86 276.93 3.07 o 3 1 2 144.88 145.72 2.24 o 4 1 2 1342.48 1344.29 14.05 o 5 1 2 19.30 16.96 2.62 o 6 1 2 191.22 192.97 5.94 o 0 2 2 246.41 237.30 7.40 o 1 2 2 263.38 249.62 9.91 o 2 2 2 110.56 116.61 1.84 o 3 2 2 1122.41 1159.84 9.30 o 4 2 2 19.58 19.30 2.24 o 5 2 2 935.36 935.45 13.88 o 6 2 2 8.09 5.84 2.17 o 1 3 2 1957.00 1967.18 11.85 o 2 3 2 85.20 86.51 1.46 o 3 3 2 1091.72 1126.93 9.32 o 4 3 2 220.22 216.90 4.33 o 5 3 2 45.36 43.73 1.79 o 6 3 2 66.20 55.73 11.90 o 0 4 2 1689.76 1703.97 16.03 o 1 4 2 811.75 783.44 5.73 o 2 4 2 1430.22 1447.97 9.36 o 3 4 2 59.22 60.33 1.70 o 4 4 2 73.81 69.03 3.25 o 5 4 2 248.52 244.13 5.73 o 6 4 2 37.53 35.87 1.91 o 1 5 2 66.84 66.65 1.13 o 2 5 2 946.69 950.88 6.49 o 3 5 2 11.20 10.71 0.80 o 4 5 2 677.22 672.50 8.38 o 5 5 2 35.39 33.02 1.87 o 6 5 2 757.97 778.52 10.03 o 0 6 2 1107.74 1117.67 12.21 o 1 6 2 86.46 88.55 1.43 o 2 6 2 648.82 645.25 5.12 o 3 6 2 471.36 458.04 3.92 o 4 6 2 64.41 62.32 1.81 o 5 6 2 328.74 316.36 5.29 o 6 6 2 23.86 22.50 1.70 o 1 7 2 1652.15 1645.80 11.81 o 2 7 2 6.01 6.67 0.68 o 3 7 2 445.37 436.72 5.87 o 4 7 2 137.01 130.93 2.67 o 5 7 2 1.57 1.00 1.03 o 6 7 2 4.94 6.77 1.51 o 0 8 2 38.69 35.64 1.62 o 1 8 2 12.30 12.03 0.82 o 2 8 2 583.94 568.91 4.82 o 3 8 2 759.18 752.55 5.83 o 4 8 2 2.53 1.21 0.83 o 5 8 2 472.05 482.13 12.05 o 6 8 2 22.67 21.29 1.80 o 1 9 2 283.56 275.33 3.47 o 2 9 2 431.27 418.83 3.65 o 3 9 2 4.81 4.23 0.65 o 4 9 2 406.11 408.49 5.52 o 5 9 2 35.87 34.41 2.59 o 0 10 2 1125.45 1090.26 12.16 o 1 10 2 10.44 10.01 0.82 o 2 10 2 666.49 643.67 6.00 o 3 10 2 23.66 23.38 1.08 o 4 10 2 60.76 59.19 1.75 o 5 10 2 30.28 28.13 1.53 o 1 11 2 640.75 631.54 6.00 o 2 11 2 141.48 136.75 2.71 o 3 11 2 58.58 56.49 2.31 o 4 11 2 178.18 177.02 3.07 o 5 11 2 32.00 25.13 1.81 o 0 12 2 41.41 42.84 4.15 o 1 12 2 3.66 3.35 0.81 o 2 12 2 47.82 46.28 1.74 o 3 12 2 590.12 594.92 8.05 o 4 12 2 4.91 4.38 0.93 o 5 12 2 445.36 499.38 18.72 o 1 13 2 463.79 463.80 6.96 o 2 13 2 22.84 23.67 1.62 o 3 13 2 108.87 106.36 2.35 o 4 13 2 303.47 298.51 4.78 o 0 14 2 624.65 616.46 14.11 o 1 14 2 5.72 5.25 1.06 o 2 14 2 322.29 307.22 6.89 o 3 14 2 32.01 33.08 2.93 o 1 15 2 45.64 44.35 3.22 o 2 15 2 222.44 216.92 6.02 o 3 15 2 38.21 31.62 4.45 o 0 16 2 66.49 61.36 5.39 o 1 16 2 143.86 142.07 5.27 o 2 16 2 149.04 137.36 10.26 o 1 0 3 155.11 150.84 4.88 o 3 0 3 811.86 808.71 11.67 o 5 0 3 630.21 646.84 15.62 o 7 0 3 295.18 272.81 11.49 o 1 1 3 1075.21 1038.39 11.46 o 2 1 3 341.67 328.92 6.31 o 3 1 3 187.33 191.71 3.21 o 4 1 3 115.01 104.52 3.64 o 5 1 3 13.67 11.59 1.80 o 6 1 3 329.87 327.54 8.16 o 7 1 3 117.04 118.07 9.15 o 0 2 3 937.66 894.61 20.64 o 1 2 3 71.04 66.74 3.34 o 2 2 3 1360.68 1413.95 14.41 o 3 2 3 177.61 178.65 3.13 o 4 2 3 54.79 51.83 2.33 o 5 2 3 39.45 36.20 2.69 o 6 2 3 49.91 52.04 3.54 o 1 3 3 126.88 123.82 7.12 o 2 3 3 429.04 427.07 8.61 o 3 3 3 201.47 201.89 3.49 o 4 3 3 594.59 573.53 14.22 o 5 3 3 39.97 38.37 2.84 o 6 3 3 444.84 451.52 14.82 o 0 4 3 409.12 415.70 13.21 o 1 4 3 110.56 105.86 7.03 o 2 4 3 237.43 231.10 2.99 o 3 4 3 477.48 479.02 6.05 o 4 4 3 16.27 16.89 1.81 o 5 4 3 480.63 472.77 9.37 o 6 4 3 4.26 4.21 1.80 o 1 5 3 1374.79 1386.11 10.54 o 2 5 3 0.77 0.44 0.56 o 3 5 3 197.81 196.31 3.76 o 4 5 3 51.61 52.90 2.59 o 5 5 3 29.45 24.86 2.60 o 6 5 3 1.76 2.62 1.90 o 0 6 3 1372.96 1406.08 30.82 o 1 6 3 9.06 9.50 1.20 o 2 6 3 91.70 91.32 2.18 o 3 6 3 386.23 392.36 5.16 o 4 6 3 92.53 88.07 3.89 o 5 6 3 296.64 296.57 8.63 o 6 6 3 5.96 4.44 2.01 o 1 7 3 20.73 23.44 3.11 o 2 7 3 179.71 183.82 2.93 o 3 7 3 10.54 11.20 1.17 o 4 7 3 937.64 946.66 12.64 o 5 7 3 0.06 -0.96 1.26 o 6 7 3 195.06 209.05 10.38 o 0 8 3 835.29 831.50 11.55 o 1 8 3 19.25 18.84 1.41 o 2 8 3 433.81 442.77 5.80 o 3 8 3 104.49 104.11 3.90 o 4 8 3 63.89 63.89 3.43 o 5 8 3 126.76 136.09 5.97 o 6 8 3 27.44 33.31 5.55 o 1 9 3 581.05 586.18 6.32 o 2 9 3 82.49 82.84 2.50 o 3 9 3 342.48 335.62 7.04 o 4 9 3 36.48 33.67 4.29 o 5 9 3 13.58 16.38 3.18 o 0 10 3 60.13 59.99 4.10 o 1 10 3 314.67 313.64 4.59 o 2 10 3 17.21 18.00 1.47 o 3 10 3 190.47 192.03 3.85 o 4 10 3 2.82 0.67 1.45 o 5 10 3 423.36 441.77 15.51 o 1 11 3 197.54 201.85 3.89 o 2 11 3 158.64 162.60 3.59 o 3 11 3 189.30 197.91 3.90 o 4 11 3 195.95 212.97 9.77 o 0 12 3 604.14 609.02 10.42 o 1 12 3 0.74 0.69 1.10 o 2 12 3 389.52 397.46 5.91 o 3 12 3 0.01 -0.66 1.26 o 4 12 3 49.42 49.32 4.71 o 1 13 3 145.62 150.03 3.75 o 2 13 3 61.09 62.61 2.76 o 3 13 3 79.48 80.56 3.49 o 0 14 3 208.61 212.19 8.19 o 1 14 3 27.33 28.74 2.79 o 2 14 3 1.17 0.31 1.76 o 1 15 3 378.08 375.39 14.68 o 0 0 4 1728.94 1673.89 35.79 o 4 0 4 124.16 113.14 5.30 o 1 1 4 335.98 320.45 8.91 o 2 1 4 91.15 86.33 7.76 o 3 1 4 53.33 52.34 2.19 o 4 1 4 532.78 514.19 8.78 o 5 1 4 7.76 4.73 3.04 o 0 2 4 68.73 74.71 6.45 o 1 2 4 76.05 75.00 4.55 o 2 2 4 31.97 31.85 1.98 o 3 2 4 392.03 384.21 5.84 o 4 2 4 7.90 6.83 1.40 o 5 2 4 444.36 406.83 8.51 o 1 3 4 563.71 571.99 12.69 o 2 3 4 26.55 32.38 1.96 o 3 3 4 375.51 369.24 7.88 o 4 3 4 88.54 87.51 3.75 o 5 3 4 20.44 17.85 2.28 o 0 4 4 495.88 496.41 16.89 o 1 4 4 190.29 198.82 7.23 o 2 4 4 453.07 459.85 6.44 o 3 4 4 25.03 24.00 1.71 o 4 4 4 32.56 29.77 2.19 o 5 4 4 123.04 117.26 4.77 o 1 5 4 20.52 18.31 1.76 o 2 5 4 316.06 325.68 4.94 o 3 5 4 4.00 4.05 1.09 o 4 5 4 310.23 300.70 6.23 o 5 5 4 17.03 15.65 2.30 o 0 6 4 373.79 383.76 15.28 o 1 6 4 27.29 28.68 2.67 o 2 6 4 234.49 232.25 4.32 o 3 6 4 194.75 188.37 4.56 o 4 6 4 29.35 24.74 2.25 o 5 6 4 170.54 165.66 6.52 o 1 7 4 597.43 615.30 10.28 o 2 7 4 1.66 1.54 0.96 o 3 7 4 190.22 185.07 4.77 o 4 7 4 62.85 57.15 3.19 o 0 8 4 19.75 18.53 2.56 o 1 8 4 5.76 5.97 1.29 o 2 8 4 234.29 241.59 6.45 o 3 8 4 340.41 335.90 9.20 o 4 8 4 1.40 1.47 2.05 o 1 9 4 117.54 124.37 4.03 o 2 9 4 193.15 199.95 4.99 o 3 9 4 2.97 3.31 1.89 o 4 9 4 212.15 213.65 7.90 o 0 10 4 494.40 506.30 12.15 o 1 10 4 4.38 5.05 1.50 o 2 10 4 320.34 331.08 8.67 o 3 10 4 11.90 11.75 2.27 o 1 11 4 306.16 313.86 7.58 o 2 11 4 71.21 71.60 3.65 o 0 12 4 19.68 26.13 3.70 o 1 12 4 2.50 1.23 1.61 o 3 0 5 294.84 297.77 8.07 o 2 1 5 107.97 103.04 3.77 o 3 1 5 68.09 63.67 2.64 o 0 2 5 297.28 307.54 14.43 o 1 2 5 17.46 20.76 5.02 o 2 2 5 438.93 464.40 9.90 o 3 2 5 62.61 58.08 2.63 o 1 3 5 40.69 42.99 2.39 o 2 3 5 146.42 151.15 3.33 o 3 3 5 71.96 71.34 2.93 o 0 4 5 123.54 132.38 9.80 o 1 4 5 36.25 39.21 2.85 o 2 4 5 85.87 88.82 3.17 o 3 4 5 182.27 183.99 5.72 o 1 5 5 466.20 490.10 6.90 o 2 5 5 0.21 0.55 0.95 o 0 6 5 465.04 529.85 11.20 o 1 6 5 4.07 3.63 1.62 o 2 6 5 38.39 41.77 4.09 o 1 7 5 8.23 6.41 1.55 o