# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' nisnzn1 in Pm-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 995.71 _exptl_crystal_F_000 1545.76 _reflns_d_resolution_high 0.6208 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' _cell_length_a 8.8450 _cell_length_b 8.8450 _cell_length_c 8.8450 _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 8.93 6.01 1.50 o 0 1 1 445.33 396.91 3.04 o 1 1 1 3560.41 3576.37 22.79 o 0 0 2 752.00 826.16 9.15 o 0 1 2 1802.74 1865.69 14.71 o 1 1 2 1810.80 1854.17 12.36 o 0 2 2 296.17 300.22 3.02 o 1 2 2 36899.72 37310.23 124.15 o 2 2 2 16423.91 16092.89 117.84 o 0 0 3 314419.09 299887.13 2392.62 o 0 1 3 519.37 518.66 3.21 o 1 1 3 4506.72 4436.57 31.60 o 0 2 3 6152.24 5773.95 23.17 o 1 2 3 1818.92 1699.26 5.70 o 2 2 3 3.32 25.00 1.50 o 0 3 3 991443.88 914154.38 9627.69 o 1 3 3 1722.09 1631.19 8.04 o 2 3 3 1329.00 1313.15 8.36 o 3 3 3 136674.41 137241.31 850.93 o 0 0 4 1595.64 1670.77 18.31 o 0 1 4 13981.09 13568.32 50.79 o 1 1 4 62940.09 63684.89 298.41 o 0 2 4 429.37 379.49 8.29 o 1 2 4 3298.97 3198.06 9.79 o 2 2 4 379.75 389.87 7.54 o 0 3 4 3521.83 3394.08 15.44 o 1 3 4 219.06 245.53 1.77 o 2 3 4 2771.71 2712.32 12.17 o 3 3 4 3.33 36.31 3.76 o 0 4 4 2786.89 2704.86 18.38 o 1 4 4 5167.81 5008.53 51.32 o 2 4 4 31063.82 30778.20 117.52 o 3 4 4 16865.25 16751.66 195.92 o 4 4 4 118499.08 121145.41 880.16 o 0 0 5 2047.62 2031.92 22.90 o 0 1 5 69.50 72.92 2.13 o 1 1 5 18254.04 18040.53 78.13 o 0 2 5 1459.21 1449.51 8.35 o 1 2 5 8956.23 8864.25 24.71 o 2 2 5 28963.35 29170.88 108.53 o 0 3 5 1709.98 1658.26 9.09 o 1 3 5 200.70 214.12 1.97 o 2 3 5 142.48 171.15 1.77 o 3 3 5 7815.91 7683.78 40.89 o 0 4 5 2253.75 2224.65 26.66 o 1 4 5 328.54 333.78 2.76 o 2 4 5 11669.65 11472.05 53.25 o 3 4 5 566.06 563.57 4.13 o 4 4 5 1224.86 1264.59 10.07 o 0 5 5 7878.25 7830.35 51.76 o 1 5 5 16816.21 16965.11 71.41 o 2 5 5 10724.27 10776.26 84.21 o 3 5 5 1380.04 1378.76 9.79 o 4 5 5 3333.72 3269.97 48.12 o 5 5 5 7724.99 7841.29 77.71 o 0 0 6 531181.75 505750.69 5091.58 o 0 1 6 4145.56 4054.51 20.73 o 1 1 6 259.14 272.00 3.61 o 0 2 6 4937.18 4786.66 46.46 o 1 2 6 76.21 95.66 1.68 o 2 2 6 2760.45 2777.69 22.15 o 0 3 6 65989.95 67060.63 356.82 o 1 3 6 5095.88 4964.77 17.90 o 2 3 6 13829.27 13681.20 45.44 o 3 3 6 305193.97 308981.13 7562.62 o 0 4 6 719.00 712.36 15.09 o 1 4 6 4548.77 4503.94 16.71 o 2 4 6 620.72 623.83 6.01 o 3 4 6 0.49 18.28 1.83 o 4 4 6 2537.04 2550.58 17.15 o 0 5 6 12350.40 12305.95 83.81 o 1 5 6 1771.92 1802.90 8.84 o 2 5 6 717.96 745.86 5.12 o 3 5 6 2135.03 2160.72 12.15 o 4 5 6 1.14 19.75 1.99 o 5 5 6 50.55 56.90 5.00 o 0 6 6 183364.66 192389.23 1442.41 o 1 6 6 5258.54 5268.00 30.43 o 2 6 6 8414.41 8592.27 48.89 o 3 6 6 17017.97 17453.38 168.07 o 4 6 6 1558.72 1524.58 36.31 o 5 6 6 15844.97 16360.20 144.90 o 6 6 6 75389.29 80687.81 828.74 o 0 0 7 17900.74 17616.45 146.86 o 0 1 7 595.05 619.63 6.40 o 1 1 7 732.46 728.02 7.47 o 0 2 7 5309.02 5334.07 27.86 o 1 2 7 13733.72 13557.09 44.67 o 2 2 7 3372.91 3302.10 36.71 o 0 3 7 2963.68 2940.29 16.70 o 1 3 7 8474.19 8411.85 29.75 o 2 3 7 81.37 91.96 3.55 o 3 3 7 7615.14 7650.08 41.93 o 0 4 7 16081.94 16087.25 98.84 o 1 4 7 62214.43 63355.13 204.20 o 2 4 7 193.69 209.49 6.42 o 3 4 7 2872.24 2868.05 24.18 o 4 4 7 8772.25 8702.10 54.76 o 0 5 7 51.87 54.10 3.19 o 1 5 7 1665.54 1696.67 9.21 o 2 5 7 4.41 32.94 2.55 o 3 5 7 1793.40 1842.61 25.14 o 4 5 7 5852.12 5829.10 28.77 o 5 5 7 2763.91 2711.72 22.50 o 0 6 7 3082.21 3086.18 21.54 o 1 6 7 406.23 422.83 5.21 o 2 6 7 930.50 977.81 9.80 o 3 6 7 20.56 29.88 2.98 o 4 6 7 7678.24 7853.57 39.50 o 5 6 7 713.04 710.89 9.69 o 6 6 7 601.16 631.04 13.03 o 0 7 7 3812.89 3897.70 42.75 o 1 7 7 3365.03 3396.04 26.87 o 2 7 7 21762.63 22558.52 339.82 o 3 7 7 11302.62 11683.98 213.62 o 4 7 7 62107.82 66770.47 454.23 o 5 7 7 4.40 13.29 6.37 o 6 7 7 2760.22 2861.78 43.27 o 7 7 7 5061.13 5353.46 107.10 o 0 0 8 13183.83 13072.41 128.04 o 0 1 8 2462.10 2368.25 16.65 o 1 1 8 2053.74 1988.99 14.91 o 0 2 8 5658.46 5557.82 38.60 o 1 2 8 8497.10 8433.94 32.34 o 2 2 8 6485.78 6393.17 58.86 o 0 3 8 1617.57 1663.80 28.01 o 1 3 8 336.34 334.26 3.79 o 2 3 8 1618.46 1616.58 14.64 o 3 3 8 2909.25 2925.75 49.48 o 0 4 8 190.47 169.95 4.25 o 1 4 8 2195.87 2190.57 11.80 o 2 4 8 1399.38 1365.50 10.04 o 3 4 8 1530.20 1543.14 17.97 o 4 4 8 597.09 589.20 28.62 o 0 5 8 6459.39 6533.31 43.66 o 1 5 8 4144.21 4174.24 21.14 o 2 5 8 4821.96 4929.89 25.79 o 3 5 8 9037.48 9214.16 50.04 o 4 5 8 2906.57 2917.83 28.09 o 5 5 8 1327.94 1395.74 37.01 o 0 6 8 178.60 185.73 12.03 o 1 6 8 0.06 10.89 3.01 o 2 6 8 105.36 111.36 3.87 o 3 6 8 7626.38 7916.69 108.63 o 4 6 8 255.13 242.61 6.10 o 5 6 8 201.43 191.54 6.10 o 6 6 8 1086.51 1114.58 18.95 o 0 7 8 3334.76 3346.76 50.24 o 1 7 8 211.57 194.41 6.08 o 2 7 8 1084.45 1055.64 11.98 o 3 7 8 7.73 16.20 4.51 o 4 7 8 12.48 34.16 5.86 o 5 7 8 203.41 184.95 7.38 o 6 7 8 331.93 352.73 9.44 o 7 7 8 2209.25 2199.28 34.91 o 0 8 8 20478.93 21475.54 205.27 o 1 8 8 1615.44 1582.02 20.66 o 2 8 8 984.38 987.00 27.90 o 3 8 8 5314.35 5373.85 54.95 o 4 8 8 754.00 772.17 18.08 o 5 8 8 211.90 227.56 13.01 o 6 8 8 4667.40 4714.16 66.38 o 7 8 8 56.52 61.31 12.50 o 8 8 8 180.03 175.90 28.81 o 0 0 9 18307.72 17544.55 186.80 o 0 1 9 6890.28 6690.72 43.26 o 1 1 9 185.12 185.31 5.78 o 0 2 9 14216.61 14091.41 91.77 o 1 2 9 1493.90 1498.98 10.55 o 2 2 9 2284.18 2321.59 40.22 o 0 3 9 116801.32 121092.19 1062.87 o 1 3 9 5567.20 5572.94 28.18 o 2 3 9 9030.12 9045.92 60.13 o 3 3 9 9418.00 9654.77 109.30 o 0 4 9 478.83 477.40 16.56 o 1 4 9 463.93 465.22 12.60 o 2 4 9 8.92 26.29 6.50 o 3 4 9 2117.89 2143.96 19.91 o 4 4 9 4602.46 4733.92 50.49 o 0 5 9 5645.29 5719.27 46.11 o 1 5 9 1364.78 1364.93 13.74 o 2 5 9 2246.30 2290.13 16.71 o 3 5 9 15212.79 15943.31 185.58 o 4 5 9 1377.96 1399.22 14.17 o 5 5 9 1701.49 1721.74 22.38 o 0 6 9 4753.50 4898.77 62.75 o 1 6 9 4953.18 5036.96 66.54 o 2 6 9 11381.15 11989.70 64.79 o 3 6 9 49952.80 52256.80 487.99 o 4 6 9 384.58 384.65 9.50 o 5 6 9 6866.80 7230.48 49.33 o 6 6 9 1476.01 1540.07 56.64 o 0 7 9 307.08 312.18 10.64 o 1 7 9 1629.58 1650.85 25.31 o 2 7 9 148.40 146.30 6.99 o 3 7 9 184.61 180.21 7.09 o 4 7 9 2249.64 2264.79 24.68 o 5 7 9 55.47 57.55 12.36 o 6 7 9 315.27 323.55 13.24 o 7 7 9 3407.09 3325.62 54.39 o 0 8 9 9849.75 10093.15 93.83 o 1 8 9 816.91 798.75 12.48 o 2 8 9 757.14 743.95 12.10 o 3 8 9 1840.07 1826.49 22.04 o 4 8 9 111.14 88.30 8.91 o 5 8 9 1.65 5.93 8.63 o 6 8 9 10238.12 10429.50 94.09 o 7 8 9 600.56 566.08 15.03 o 0 9 9 23043.52 22643.78 343.50 o 1 9 9 2687.28 2744.75 44.43 o 2 9 9 5933.58 6066.75 86.09 o 3 9 9 700.60 726.39 23.40 o 4 9 9 863.61 858.72 26.73 o 5 9 9 10677.07 11022.16 159.31 o 6 9 9 12940.18 12020.90 151.29 o 0 0 10 7470.40 7310.63 100.70 o 0 1 10 4485.69 4475.89 39.03 o 1 1 10 15898.45 15767.15 147.15 o 0 2 10 40.82 48.09 5.77 o 1 2 10 700.35 733.39 8.08 o 2 2 10 1303.57 1265.12 21.15 o 0 3 10 12435.72 12451.70 85.77 o 1 3 10 34.57 45.87 4.84 o 2 3 10 1680.07 1695.70 14.11 o 3 3 10 2756.92 2802.11 36.45 o 0 4 10 979.19 982.74 34.69 o 1 4 10 439.69 453.01 8.91 o 2 4 10 10407.51 10519.96 66.77 o 3 4 10 5294.34 5479.96 36.07 o 4 4 10 34491.48 36815.71 270.38 o 0 5 10 2390.19 2449.78 29.79 o 1 5 10 1067.34 1055.02 18.29 o 2 5 10 1372.16 1410.67 14.09 o 3 5 10 121.62 127.25 6.69 o 4 5 10 212.61 234.15 7.58 o 5 5 10 5.02 11.59 10.24 o 0 6 10 803.32 799.74 21.10 o 1 6 10 1232.38 1254.26 23.97 o 2 6 10 397.69 388.06 10.43 o 3 6 10 3123.93 3185.60 28.80 o 4 6 10 547.95 530.67 11.14 o 5 6 10 106.90 115.44 9.63 o 6 6 10 5.41 19.23 12.50 o 0 7 10 6948.97 6988.27 76.63 o 1 7 10 21891.46 22928.71 175.97 o 2 7 10 25.91 57.25 10.41 o 3 7 10 1570.33 1601.13 30.75 o 4 7 10 1584.69 1609.79 25.07 o 5 7 10 3811.31 3803.79 45.22 o 6 7 10 2999.69 2936.82 37.24 o 7 7 10 26701.40 25733.33 295.63 o 0 8 10 94.36 86.81 22.55 o 1 8 10 206.97 233.45 9.94 o 2 8 10 30.46 26.64 8.45 o 3 8 10 1673.36 1662.21 23.73 o 4 8 10 942.41 856.39 21.82 o 5 8 10 50.27 33.61 10.27 o 6 8 10 226.17 214.09 25.61 o 0 9 10 759.45 759.34 24.50 o 1 9 10 1.10 -3.02 12.36 o 2 9 10 4.29 18.72 10.58 o 3 9 10 35.76 46.57 11.55 o 4 9 10 1076.46 1003.96 20.76 o 0 10 10 1438.13 1407.02 51.33 o 1 10 10 76.52 92.35 27.80 o 0 0 11 77.56 70.64 16.53 o 0 1 11 3272.42 3192.33 33.35 o 1 1 11 443.16 421.43 11.71 o 0 2 11 4552.00 4566.12 74.91 o 1 2 11 1049.89 1029.42 18.51 o 2 2 11 1475.29 1458.18 49.86 o 0 3 11 7975.53 8064.45 70.01 o 1 3 11 2452.25 2436.71 20.95 o 2 3 11 5205.55 5255.97 36.61 o 3 3 11 1173.75 1178.78 20.62 o 0 4 11 3764.67 3755.54 42.93 o 1 4 11 19.57 27.80 6.10 o 2 4 11 257.54 245.06 7.95 o 3 4 11 869.86 850.35 12.84 o 4 4 11 195.24 193.76 15.79 o 0 5 11 14248.09 14471.45 127.68 o 1 5 11 793.36 781.21 15.04 o 2 5 11 785.02 822.03 12.84 o 3 5 11 4050.25 4036.07 56.32 o 4 5 11 335.24 320.53 10.32 o 5 5 11 218.49 215.00 19.55 o 0 6 11 2617.74 2662.19 43.22 o 1 6 11 423.04 425.95 16.72 o 2 6 11 551.31 556.54 12.79 o 3 6 11 747.36 792.52 14.81 o 4 6 11 857.31 850.56 16.33 o 5 6 11 3570.64 3490.15 38.86 o 6 6 11 4700.44 4305.99 72.49 o 0 7 11 775.44 704.88 20.90 o 1 7 11 74.83 74.69 9.55 o 2 7 11 6.70 -4.76 8.13 o 3 7 11 2637.78 2601.59 43.78 o 4 7 11 1020.55 915.94 18.50 o 5 7 11 0.54 -3.33 11.08 o 0 8 11 7151.93 7087.77 120.01 o 1 8 11 234.69 243.06 11.72 o 2 8 11 97.17 84.04 10.38 o 3 8 11 14023.38 13651.73 130.32 o 4 8 11 9.13 25.98 12.31 o 0 9 11 18.92 24.33 19.04 o 1 9 11 9.05 4.00 13.44 o 0 0 12 38057.80 39379.44 577.96 o 0 1 12 3815.60 3788.43 55.60 o 1 1 12 59.67 69.94 17.28 o 0 2 12 6855.10 6816.46 81.60 o 1 2 12 365.90 362.16 9.20 o 2 2 12 1437.67 1394.83 28.70 o 0 3 12 2294.64 2223.70 33.15 o 1 3 12 4162.86 4214.02 36.24 o 2 3 12 8045.83 8208.10 61.56 o 3 3 12 25918.07 26390.67 259.36 o 0 4 12 1884.50 1907.52 30.96 o 1 4 12 824.30 791.05 17.20 o 2 4 12 17.66 15.65 8.01 o 3 4 12 446.00 419.17 13.49 o 4 4 12 2528.15 2523.71 45.01 o 0 5 12 10255.33 10407.50 221.64 o 1 5 12 1208.56 1185.61 18.06 o 2 5 12 1906.65 1845.51 24.18 o 3 5 12 5494.48 5392.71 53.47 o 4 5 12 329.49 303.51 13.68 o 5 5 12 1136.16 1056.99 31.67 o 0 6 12 17797.38 17443.16 458.32 o 1 6 12 2303.21 2276.84 34.32 o 2 6 12 5028.27 4935.18 50.05 o 3 6 12 602.84 528.91 14.84 o 4 6 12 885.07 805.10 20.56 o 0 7 12 8.01 -20.28 20.28 o 1 7 12 723.41 660.47 16.20 o 2 7 12 9.07 30.31 10.79 o 3 7 12 429.19 389.43 16.29 o 0 0 13 11235.60 11516.52 266.81 o 0 1 13 160.04 168.19 12.76 o 1 1 13 1068.68 1047.91 43.73 o 0 2 13 619.17 601.59 17.54 o 1 2 13 857.14 761.44 13.74 o 2 2 13 1787.45 1815.56 32.59 o 0 3 13 3660.53 3577.43 54.73 o 1 3 13 407.41 390.27 14.77 o 2 3 13 469.89 461.03 21.29 o 3 3 13 5857.11 5708.83 97.28 o 0 4 13 1394.42 1351.66 29.66 o 1 4 13 5704.02 5591.34 53.45 o 2 4 13 816.74 806.09 20.89 o 3 4 13 1.12 25.85 10.41 o 4 4 13 45.78 63.65 16.44 o 0 5 13 75.82 85.13 15.38 o 1 5 13 1144.35 1150.50 35.70 o 2 5 13 23.40 5.58 10.44 o 3 5 13 418.45 353.93 17.04 o 0 0 14 7328.51 7283.44 175.43 o 0 1 14 3182.55 2960.48 46.70 o 1 1 14 31.20 60.90 14.31 o 0 2 14 5756.97 5357.97 73.02 o 1 2 14 1.60 8.05 11.61 o