# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' nbcoo in P-3c1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 267.98 _exptl_crystal_F_000 524.00 _reflns_d_resolution_high 0.7119 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' _cell_length_a 5.1736 _cell_length_b 5.1736 _cell_length_c 14.1457 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 1 0 2419.06 2137.50 70.58 o -1 2 0 57393.38 56766.96 9977.58 o 0 2 0 525.81 439.85 18.32 o -1 3 0 680.13 582.63 19.97 o 0 3 0 71814.28 73137.34 4886.53 o -2 4 0 28441.54 26043.72 1805.12 o -1 4 0 1030.44 953.44 36.64 o 0 4 0 1227.28 1199.14 44.01 o -2 5 0 310.94 314.92 6.85 o -1 5 0 17391.10 18067.88 822.49 o 0 5 0 288.02 285.70 8.59 o -3 6 0 20339.48 19920.52 1909.63 o -2 6 0 456.79 438.00 16.32 o -1 6 0 299.56 283.90 14.09 o 0 6 0 13119.79 14674.58 931.88 o -3 7 0 612.58 573.39 15.88 o -2 7 0 7666.09 8413.78 591.91 o -1 2 1 3.99 -0.23 2.96 o -2 3 1 3.83 0.27 3.39 o -1 3 1 280.84 226.73 8.70 o -3 4 1 56.66 76.85 14.89 o -2 4 1 15.22 17.07 4.85 o -1 4 1 9.53 10.76 3.87 o -4 5 1 9.73 12.34 5.34 o -3 5 1 10.75 2.98 5.77 o -2 5 1 101.92 99.43 7.27 o -1 5 1 11.44 10.94 5.34 o -5 6 1 3.75 -0.08 6.57 o -4 6 1 81.62 92.38 11.20 o -3 6 1 2.91 6.83 6.42 o -2 6 1 4.59 2.63 5.61 o -1 6 1 130.77 131.21 12.21 o -5 7 1 18.49 19.85 12.38 o -4 7 1 9.50 -1.09 7.61 o -3 7 1 3.30 11.36 9.25 o -2 7 1 21.39 12.78 11.72 o 0 0 2 82.00 107.11 7.04 o -1 1 2 8218.72 8585.47 262.12 o 0 1 2 2.53 8.60 2.95 o -2 2 2 1.20 5.81 3.98 o -1 2 2 44.46 48.47 3.54 o 0 2 2 2612.69 2372.48 76.94 o -3 3 2 5.27 7.59 4.36 o -2 3 2 2621.67 2557.51 60.87 o -1 3 2 6.67 10.02 3.16 o 0 3 2 6.30 13.28 4.79 o -4 4 2 3132.42 3154.88 136.52 o -3 4 2 0.52 2.55 4.35 o -2 4 2 31.81 31.64 5.21 o -1 4 2 2891.87 2610.54 126.89 o 0 4 2 16.98 18.32 6.23 o -5 5 2 31.73 41.83 6.59 o -4 5 2 53.00 65.03 6.87 o -3 5 2 765.16 765.70 32.03 o -2 5 2 4.58 12.06 6.92 o -1 5 2 50.44 49.35 5.64 o 0 5 2 555.03 514.09 17.89 o -6 6 2 0.06 9.47 7.93 o -5 6 2 457.17 511.20 38.46 o -4 6 2 4.80 7.45 6.42 o -3 6 2 0.49 1.64 5.89 o -2 6 2 796.92 707.89 17.03 o -1 6 2 1.25 1.89 6.14 o 0 6 2 0.28 20.84 8.47 o -5 7 2 21.25 55.00 12.34 o -4 7 2 1128.65 1103.02 61.06 o -3 7 2 5.84 14.26 7.43 o -2 7 2 19.28 24.41 11.98 o -1 2 3 5817.99 6256.74 30.36 o -2 3 3 106.32 116.53 5.44 o -1 3 3 116.28 131.05 5.19 o -3 4 3 26.71 18.26 5.04 o -2 4 3 1207.06 1162.94 19.93 o -1 4 3 24.13 13.95 4.89 o -4 5 3 462.38 478.71 15.36 o -3 5 3 35.07 28.83 10.48 o -2 5 3 38.57 211.15 75.57 o -1 5 3 463.53 404.23 10.46 o -5 6 3 45.06 13.63 8.77 o -4 6 3 33.92 49.76 8.91 o -3 6 3 2.27 8.43 6.53 o -2 6 3 30.44 31.42 6.75 o -1 6 3 50.34 453.59 50.23 o -4 7 3 2.11 -6.73 9.77 o -3 7 3 2.38 158.30 15.94 o 0 0 4 472.81 706.81 30.87 o -1 1 4 3245.46 3108.82 26.96 o 0 1 4 60976.14 60637.58 134.05 o -2 2 4 53161.09 53765.25 814.20 o -1 2 4 216.21 190.87 8.51 o 0 2 4 2437.64 2390.80 48.00 o -3 3 4 354.49 380.67 8.19 o -2 3 4 2208.37 2237.31 80.94 o -1 3 4 37900.79 37836.00 400.65 o 0 3 4 359.62 374.18 23.99 o -4 4 4 997.02 1092.33 46.08 o -3 4 4 20502.71 21426.40 909.66 o -2 4 4 179.86 198.17 7.85 o -1 4 4 1402.51 1404.61 29.84 o 0 4 4 15222.27 15938.41 109.75 o -5 5 4 13602.20 14329.04 945.78 o -4 5 4 141.24 151.21 8.31 o -3 5 4 1058.80 1122.53 71.72 o -2 5 4 18485.90 17974.19 623.77 o -1 5 4 138.46 124.71 8.53 o 0 5 4 670.22 688.20 43.31 o -6 6 4 290.24 303.66 14.08 o -5 6 4 867.41 945.11 55.90 o -4 6 4 10437.94 10722.69 731.54 o -3 6 4 347.05 334.78 16.86 o -2 6 4 1012.68 944.47 16.25 o -1 6 4 10097.62 9955.82 226.15 o 0 6 4 304.93 288.16 38.05 o -4 7 4 513.35 525.10 37.86 o -3 7 4 5486.71 5544.37 139.81 o -1 2 5 0.52 0.21 5.56 o -2 3 5 190.32 197.48 12.11 o -1 3 5 1.63 45.82 20.07 o -3 4 5 7.95 17.48 5.42 o -2 4 5 4.80 6.89 5.20 o -1 4 5 40.69 37.99 5.40 o -4 5 5 5.25 10.69 6.70 o -3 5 5 83.86 85.20 7.29 o -2 5 5 7.03 6.12 8.72 o -1 5 5 3.83 1.20 5.41 o -5 6 5 113.43 109.43 14.74 o -4 6 5 5.02 7.70 6.53 o -3 6 5 2.72 15.23 6.64 o -2 6 5 67.83 77.44 7.67 o -1 6 5 2.10 16.16 6.08 o -4 7 5 2.46 0.05 8.50 o -3 7 5 8.39 23.41 10.23 o 0 0 6 8254.76 9346.37 324.40 o -1 1 6 261.34 259.86 8.94 o 0 1 6 804.35 757.73 11.84 o -2 2 6 1451.63 1430.33 40.86 o -1 2 6 36939.48 35914.94 422.12 o -3 3 6 6589.47 6666.44 200.56 o -2 3 6 21.38 116.13 55.63 o -1 3 6 912.67 959.66 14.09 o 0 3 6 6583.99 6469.77 75.42 o -4 4 6 120.44 107.05 8.10 o -3 4 6 335.02 348.79 15.20 o -2 4 6 16898.02 17371.38 116.41 o -1 4 6 77.58 65.47 5.88 o 0 4 6 175.26 194.91 11.20 o -5 5 6 599.76 591.50 40.44 o -4 5 6 9408.66 9711.76 557.11 o -3 5 6 18.63 34.27 7.11 o -2 5 6 740.45 700.28 30.44 o -1 5 6 9414.06 9141.12 135.91 o 0 5 6 23.64 32.34 9.39 o -6 6 6 2428.78 2632.14 245.29 o -5 6 6 15.49 49.33 9.02 o -4 6 6 344.54 344.17 12.64 o -3 6 6 3306.76 3301.13 138.47 o -2 6 6 3.20 15.37 6.12 o -1 6 6 433.21 385.24 16.33 o 0 6 6 2419.63 2490.53 60.49 o -1 2 7 6.92 4.89 4.12 o -2 3 7 3.58 2.11 4.89 o -1 3 7 151.53 133.46 8.88 o -3 4 7 38.30 35.05 5.68 o -2 4 7 14.94 3.78 6.17 o -1 4 7 5.21 8.35 5.82 o -4 5 7 10.98 8.00 5.89 o -3 5 7 10.19 27.20 7.97 o -2 5 7 73.27 84.15 11.28 o -1 5 7 11.95 10.43 5.84 o -5 6 7 4.97 -3.08 7.63 o -4 6 7 66.87 80.38 9.36 o -3 6 7 2.17 -7.36 7.36 o -2 6 7 2.44 4.57 7.22 o -1 6 7 106.79 151.60 10.08 o 0 0 8 3222.30 3369.92 105.28 o -1 1 8 16436.43 16867.68 745.64 o 0 1 8 297.40 277.49 9.77 o -2 2 8 264.45 257.11 7.68 o -1 2 8 2158.69 2220.31 34.12 o 0 2 8 9862.62 9644.64 286.74 o -3 3 8 1501.03 1468.69 47.50 o -2 3 8 8724.16 8976.42 160.73 o -1 3 8 177.00 175.85 7.60 o 0 3 8 1516.92 1413.73 30.10 o -4 4 8 7527.31 7879.28 186.62 o -3 4 8 194.57 212.93 8.75 o -2 4 8 1309.21 1301.44 29.24 o -1 4 8 7678.31 7480.57 140.97 o 0 4 8 259.90 265.87 12.90 o -5 5 8 268.27 243.54 15.42 o -4 5 8 998.62 1046.72 44.00 o -3 5 8 3840.73 3770.00 93.63 o -2 5 8 209.04 222.58 9.45 o -1 5 8 986.43 969.88 34.22 o 0 5 8 2920.93 3100.21 40.05 o -5 6 8 2320.33 2364.79 159.85 o -4 6 8 86.44 80.12 9.26 o -3 6 8 579.41 586.53 15.43 o -2 6 8 3102.22 3129.22 44.98 o -1 6 8 95.94 87.76 9.99 o -1 2 9 1862.83 1901.77 34.29 o -2 3 9 41.79 32.30 5.47 o -1 3 9 54.34 54.40 5.52 o -3 4 9 16.00 19.59 8.48 o -2 4 9 611.72 600.81 22.58 o -1 4 9 11.83 12.97 6.33 o -4 5 9 291.09 292.68 11.51 o -3 5 9 20.54 15.62 8.45 o -2 5 9 27.06 161.65 41.58 o -1 5 9 293.35 304.25 10.68 o -5 6 9 30.21 32.48 8.07 o -4 6 9 27.12 37.86 18.65 o -3 6 9 1.63 -0.83 9.17 o -2 6 9 19.72 21.08 8.29 o -1 6 9 41.71 257.93 36.11 o 0 0 10 263.55 487.20 40.41 o -1 1 10 3816.47 4084.07 155.58 o 0 1 10 33331.56 33894.23 868.33 o -2 2 10 23054.05 23860.67 821.55 o -1 2 10 99.73 61.42 8.07 o 0 2 10 3089.83 3260.45 110.53 o -3 3 10 98.39 80.73 9.78 o -2 3 10 2464.97 2611.90 62.62 o -1 3 10 20107.33 19523.59 479.31 o 0 3 10 99.29 84.57 16.41 o -4 4 10 2079.23 2087.58 64.93 o -3 4 10 16558.21 16759.77 539.75 o -2 4 10 18.75 14.79 6.38 o -1 4 10 2057.21 2015.59 41.43 o 0 4 10 15529.06 14709.86 520.41 o -5 5 10 7386.01 7238.21 365.34 o -4 5 10 8.99 9.56 8.20 o -3 5 10 1610.70 1618.34 49.45 o -2 5 10 9701.71 9270.68 112.08 o -1 5 10 9.12 10.89 8.04 o 0 5 10 1485.52 1380.65 48.35 o -4 6 10 7450.30 7476.71 207.23 o -3 6 10 25.10 32.76 8.62 o -2 6 10 939.70 933.16 19.23 o -1 2 11 3.72 -4.82 4.82 o -2 3 11 67.46 52.88 7.60 o -1 3 11 0.48 5.54 7.69 o -3 4 11 3.74 2.97 6.35 o -2 4 11 0.21 4.29 8.04 o -1 4 11 17.67 7.93 6.70 o -4 5 11 0.99 9.10 7.14 o -3 5 11 46.84 58.00 8.44 o -2 5 11 3.39 9.71 8.53 o -1 5 11 0.45 9.23 7.15 o -3 6 11 1.90 6.52 9.19 o -1 1 12 483.33 489.91 20.26 o 0 1 12 361.86 366.66 14.74 o -2 2 12 614.45 620.86 23.24 o -1 2 12 1041.65 972.81 60.55 o 0 2 12 698.53 661.81 48.02 o -3 3 12 186.81 198.44 60.33 o -2 3 12 505.45 492.81 16.41 o -1 3 12 418.73 406.16 17.21 o 0 3 12 188.01 205.96 31.27 o -4 4 12 128.06 127.37 9.18 o -3 4 12 149.38 164.67 9.82 o -2 4 12 584.01 581.21 14.60 o -1 4 12 224.31 207.33 15.27 o 0 4 12 66.23 65.25 11.23 o -5 5 12 283.90 263.22 12.42 o -4 5 12 326.44 330.81 12.83 o -3 5 12 398.74 395.79 13.53 o -2 5 12 354.82 342.64 15.01 o -1 5 12 328.00 328.89 13.67 o 0 5 12 318.77 323.94 18.61 o -1 2 13 3.02 2.88 5.99 o -2 3 13 2.24 6.94 6.84 o -1 3 13 55.40 52.65 7.20 o -3 4 13 18.42 22.83 8.41 o -2 4 13 8.26 0.59 7.57 o -1 4 13 1.90 -0.81 7.39 o -4 5 13 7.71 -7.45 8.60 o -3 5 13 7.36 6.95 8.89 o -2 5 13 39.48 65.79 22.18 o -1 5 13 7.96 21.69 9.20 o 0 0 14 4542.31 4656.93 245.94 o -1 1 14 16232.80 15916.56 711.03 o 0 1 14 10.47 7.48 10.38 o -2 2 14 9.02 11.65 9.85 o -1 2 14 4480.88 4264.55 101.37 o 0 2 14 15657.08 14817.61 347.75 o -3 3 14 3240.87 3361.34 123.62 o -2 3 14 13023.54 12771.51 359.52 o -1 3 14 15.37 12.05 7.49 o 0 3 14 3222.55 3242.42 42.87 o -4 4 14 6944.41 7037.59 164.84 o -3 4 14 16.78 16.61 8.62 o -2 4 14 3021.82 2971.96 40.14 o -1 4 14 8702.61 8617.14 186.99 o 0 4 14 9.71 13.43 11.40 o -3 5 14 8341.68 8425.57 131.64 o -2 5 14 13.38 21.51 8.95 o -1 2 15 525.48 512.00 25.37 o -2 3 15 14.62 26.27 7.98 o -1 3 15 22.21 8.87 8.21 o -3 4 15 8.09 33.60 8.65 o -2 4 15 255.33 283.79 23.92 o -1 4 15 4.93 25.52 10.10 o 0 0 16 620.41 834.45 26.01 o -1 1 16 124.65 128.63 10.03 o 0 1 16 1404.25 1452.87 49.93 o -2 2 16 1734.52 1643.04 60.18 o -1 2 16 614.41 565.56 33.28 o 0 2 16 128.25 127.31 13.62 o -3 3 16 335.86 329.96 38.00 o -2 3 16 136.22 135.67 10.59 o -1 3 16 1334.89 1336.76 22.56 o 0 3 16 335.77 344.47 29.19 o -3 4 16 681.37 697.03 48.49 o -2 4 16 404.76 414.68 17.68 o -1 4 16 78.02 99.83 17.22 o -1 2 17 4.43 -0.59 12.93 o -2 3 17 24.47 34.09 10.19 o -1 3 17 0.22 0.34 8.30 o 0 0 18 9815.89 9946.47 337.90 o -1 1 18 232.64 232.52 13.42 o 0 1 18 3380.25 3406.81 75.61 o -2 2 18 2520.05 2501.53 66.83 o -1 2 18 3828.56 3676.21 104.67 o 0 2 18 124.88 112.83 16.10 o -2 3 18 141.89 150.62 16.93 o -1 3 18 2387.76 2491.62 32.82 o -1 2 19 1.04 -9.61 9.61 o