# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_gakint _shelx_title ' gakint in R-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 350.82 _exptl_crystal_F_000 975.60 _reflns_d_resolution_high 0.7110 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' _cell_length_a 7.0752 _cell_length_b 7.0752 _cell_length_c 16.8183 _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 -1 2 0 45345.25 46503.44 645.06 o 0 3 0 8743.09 8440.56 100.77 o -2 4 0 118533.92 122613.32 1864.35 o -1 5 0 11621.46 11577.06 92.95 o -3 6 0 25857.15 25545.45 404.43 o 0 6 0 18674.93 18499.48 290.49 o -2 7 0 1583.03 1686.71 45.92 o -4 8 0 12214.96 11535.50 270.80 o -1 8 0 2545.63 2605.71 66.27 o -3 9 0 90.73 167.49 37.43 o -1 1 1 47208.82 48321.84 874.40 o 0 2 1 2843.59 3268.51 38.22 o -2 3 1 19892.17 19776.85 162.74 o -4 4 1 1303.88 1388.53 26.10 o -1 4 1 10415.33 10194.54 86.18 o -3 5 1 13114.14 13041.20 147.70 o 0 5 1 3878.39 3824.64 51.39 o -5 6 1 2026.96 2124.57 27.66 o -2 6 1 1672.48 1709.75 23.80 o -7 7 1 1057.50 1186.72 67.05 o -4 7 1 1772.47 1837.51 41.40 o -1 7 1 1826.24 1756.01 40.59 o -6 8 1 3296.47 3297.98 72.50 o -3 8 1 499.74 570.07 31.34 o 0 8 1 1583.07 1724.03 143.52 o -8 9 1 358.65 427.94 84.56 o -5 9 1 506.76 534.84 74.12 o -2 9 1 43.03 38.44 71.75 o 0 1 2 3744.57 4288.37 65.48 o -2 2 2 39685.18 40924.88 569.46 o -1 3 2 25981.46 27636.78 218.44 o -3 4 2 583.47 818.36 14.08 o 0 4 2 38637.19 38786.75 438.95 o -5 5 2 6314.30 6245.23 72.73 o -2 5 2 406.82 529.35 12.21 o -4 6 2 10045.21 10075.66 89.46 o -1 6 2 241.12 346.02 15.05 o -6 7 2 32.02 118.93 22.97 o 0 7 2 664.04 748.25 52.46 o -8 8 2 798.64 800.65 63.87 o -5 8 2 1141.25 1201.57 51.05 o -2 8 2 9297.96 9010.68 138.32 o -7 9 2 424.65 439.48 79.44 o -4 9 2 18.77 89.80 35.69 o 0 0 3 6359.93 6526.20 88.39 o -1 2 3 90643.75 91101.80 727.07 o -3 3 3 22207.32 22089.54 254.44 o 0 3 3 108377.31 113600.98 1280.50 o -2 4 3 1582.37 1706.83 18.75 o -4 5 3 28783.89 28064.28 221.28 o -1 5 3 18613.91 18402.62 174.95 o -6 6 3 1600.72 1541.31 53.39 o -3 6 3 14065.51 14021.04 130.50 o 0 6 3 971.87 1068.27 65.36 o -5 7 3 7414.95 7580.94 89.51 o -2 7 3 13287.58 12778.57 169.56 o -7 8 3 2403.03 2297.75 80.28 o -4 8 3 11.07 140.58 31.18 o -1 8 3 3488.57 3484.07 91.02 o -6 9 3 1317.10 1232.00 80.18 o -3 9 3 5677.27 5600.76 125.32 o -1 1 4 14654.42 14136.71 129.97 o 0 2 4 53695.88 52604.14 595.94 o -2 3 4 13468.85 13441.37 126.95 o -4 4 4 38446.18 38500.39 437.86 o -1 4 4 1184.13 1264.62 16.74 o -3 5 4 1128.64 1231.26 22.07 o 0 5 4 3806.71 3661.46 59.03 o -5 6 4 114.45 245.64 13.11 o -2 6 4 19046.76 19045.91 196.45 o -7 7 4 272.67 376.78 48.90 o -4 7 4 683.21 745.19 23.12 o -1 7 4 75.80 148.90 23.23 o -6 8 4 8407.42 8202.52 166.24 o -3 8 4 154.38 285.89 25.97 o 0 8 4 2704.02 2748.98 142.26 o -5 9 4 14.19 127.02 43.74 o -2 9 4 128.64 325.44 73.03 o 0 1 5 12725.02 12603.19 136.22 o -2 2 5 17378.50 17825.93 174.80 o -1 3 5 14782.52 15180.62 124.97 o -3 4 5 23747.96 23737.90 191.21 o 0 4 5 398.09 585.26 22.73 o -5 5 5 1516.60 1552.46 28.58 o -2 5 5 2158.43 2334.88 28.68 o -4 6 5 4799.76 4633.08 47.36 o -1 6 5 8685.94 8755.53 108.59 o -6 7 5 1319.12 1394.15 47.37 o -3 7 5 427.77 503.63 20.28 o 0 7 5 673.48 675.34 52.09 o -8 8 5 5972.03 5865.67 162.27 o -5 8 5 4674.17 4808.72 83.25 o -2 8 5 5013.53 4846.70 84.78 o -4 9 5 51.62 103.82 32.95 o 0 0 6 94633.35 91818.79 1221.77 o -1 2 6 15857.24 15049.39 118.20 o -3 3 6 10524.61 10238.74 135.76 o 0 3 6 10411.94 10409.22 131.78 o -2 4 6 49898.79 51128.26 447.12 o -4 5 6 2518.19 2530.61 28.54 o -1 5 6 4282.98 4476.60 50.71 o -6 6 6 15905.21 15655.10 250.79 o -3 6 6 1490.16 1564.65 27.51 o 0 6 6 15501.67 15506.90 287.80 o -5 7 6 1124.34 1241.75 32.53 o -2 7 6 270.86 329.04 22.89 o -7 8 6 126.18 127.19 43.68 o -4 8 6 8838.59 8572.94 120.09 o -1 8 6 139.97 258.73 36.12 o -3 9 6 148.86 210.48 38.30 o -1 1 7 105489.20 104218.97 1175.64 o -2 3 7 21772.93 20955.82 160.88 o -4 4 7 388.88 601.55 19.51 o -1 4 7 24399.63 23879.45 215.55 o -3 5 7 36807.51 36043.80 341.51 o 0 5 7 6242.89 6344.20 100.96 o -5 6 7 5596.53 5776.13 64.93 o -2 6 7 634.01 683.65 22.53 o -7 7 7 5162.01 5272.79 150.63 o -4 7 7 7414.49 7512.07 93.44 o -1 7 7 2943.11 3001.44 60.13 o -6 8 7 1242.86 1407.21 79.28 o -3 8 7 1406.27 1423.48 49.38 o -5 9 7 1310.76 1413.38 107.64 o 0 1 8 12292.39 12543.74 148.57 o -2 2 8 38870.56 37533.03 435.81 o -1 3 8 526.05 719.08 14.87 o -3 4 8 1704.60 1800.36 22.22 o 0 4 8 12182.64 11905.29 165.57 o -5 5 8 557.45 579.44 25.83 o -2 5 8 2146.56 2213.06 28.50 o -4 6 8 10941.59 10817.00 113.33 o -1 6 8 127.71 222.62 20.72 o -6 7 8 824.82 935.25 37.88 o -3 7 8 130.49 189.00 23.60 o 0 7 8 26.74 110.29 45.74 o -8 8 8 3408.06 3602.73 175.59 o -5 8 8 763.83 848.22 43.41 o -2 8 8 1393.76 1336.60 44.04 o -4 9 8 863.12 922.02 81.67 o 0 0 9 1248.59 1512.25 30.76 o -1 2 9 26556.96 25855.65 206.53 o -3 3 9 12449.99 12260.78 154.14 o 0 3 9 36311.69 35271.45 473.91 o -4 5 9 10177.01 10052.45 106.97 o -1 5 9 5655.03 5615.53 67.05 o -6 6 9 15.67 54.32 35.45 o -3 6 9 2431.39 2554.79 39.65 o 0 6 9 1095.61 1117.63 43.22 o -5 7 9 1605.91 1565.04 46.54 o -2 7 9 4728.15 4899.56 76.02 o -7 8 9 609.02 680.90 65.06 o -4 8 9 749.61 839.74 37.30 o -1 1 10 18382.75 17991.06 217.36 o 0 2 10 123074.06 118900.70 1558.64 o -2 3 10 9545.68 9283.27 86.34 o -4 4 10 39091.76 37911.33 584.83 o -1 4 10 17821.85 17056.09 160.27 o -3 5 10 4527.91 4404.85 50.58 o 0 5 10 1363.82 1387.67 43.01 o -5 6 10 7537.62 7452.87 106.13 o -2 6 10 20556.38 20532.58 236.07 o -7 7 10 1061.46 1106.66 61.78 o -4 7 10 1208.19 1271.13 38.04 o -1 7 10 1251.12 1263.01 39.56 o -6 8 10 5134.75 5198.68 132.48 o -3 8 10 4389.89 4494.58 74.55 o -5 9 10 62.43 138.37 73.03 o 0 1 11 13254.14 13231.11 150.82 o -2 2 11 450.70 583.68 21.17 o -1 3 11 6775.28 6844.38 64.07 o -3 4 11 4872.92 4863.39 48.38 o 0 4 11 1884.11 1808.84 46.32 o -5 5 11 1476.95 1508.13 66.11 o -2 5 11 2536.74 2538.34 36.00 o -4 6 11 2138.57 2232.61 57.26 o -1 6 11 1475.82 1468.04 35.71 o -6 7 11 222.68 194.79 32.11 o -3 7 11 871.56 902.54 39.36 o -5 8 11 385.03 408.97 47.17 o -2 8 11 2889.07 2803.01 150.59 o 0 0 12 23393.20 23431.74 398.97 o -1 2 12 7031.37 6977.39 61.79 o -3 3 12 17746.67 17624.66 233.88 o 0 3 12 726.14 856.56 25.97 o -2 4 12 18950.54 18628.29 189.40 o -4 5 12 294.31 350.21 25.38 o -1 5 12 1902.77 1976.91 36.08 o -6 6 12 3869.80 3820.07 94.36 o -3 6 12 135.01 155.60 25.42 o 0 6 12 14371.02 13667.09 223.59 o -5 7 12 761.73 922.27 66.13 o -2 7 12 31.81 78.32 26.78 o -4 8 12 4738.85 4753.06 189.71 o -1 1 13 30474.65 30391.78 365.68 o 0 2 13 3834.29 3929.90 76.87 o -2 3 13 31168.09 30817.70 314.48 o -4 4 13 1480.73 1531.81 90.42 o -1 4 13 18270.49 17854.43 185.25 o -3 5 13 9792.39 9740.40 122.81 o 0 5 13 14273.39 13544.42 220.72 o -5 6 13 7292.29 7317.96 117.51 o -2 6 13 71.76 148.63 22.42 o -4 7 13 5548.14 5368.77 104.60 o -1 7 13 4408.41 4370.14 104.30 o -3 8 13 2812.92 3120.65 142.26 o 0 1 14 6786.18 6976.79 84.06 o -2 2 14 15589.01 16269.01 249.33 o -1 3 14 615.49 835.69 44.00 o -3 4 14 451.84 630.51 47.77 o 0 4 14 8615.09 8525.74 144.38 o -5 5 14 192.91 477.59 104.72 o -2 5 14 2162.12 2132.94 40.19 o -4 6 14 8011.48 7985.90 141.89 o -1 6 14 196.01 242.03 25.36 o -6 7 14 171.92 229.34 97.37 o -3 7 14 33.81 69.65 36.89 o 0 0 15 5920.04 5617.49 152.97 o -1 2 15 10011.61 9962.02 121.20 o -3 3 15 5949.81 6094.87 154.84 o 0 3 15 2624.27 2914.56 127.20 o -2 4 15 146.70 188.15 30.35 o -4 5 15 3221.13 3303.36 73.62 o -1 5 15 3355.64 3248.70 50.04 o -6 6 15 2410.10 2512.42 99.99 o -3 6 15 5788.45 5753.65 110.17 o 0 6 15 797.49 759.30 119.16 o -2 7 15 583.75 599.65 71.75 o -1 1 16 7190.27 7436.21 109.40 o 0 2 16 33442.27 33915.36 539.68 o -2 3 16 5681.40 5844.67 88.02 o -4 4 16 18252.60 18213.62 339.22 o -1 4 16 4637.26 4772.07 64.31 o -3 5 16 2231.62 2220.88 56.74 o 0 5 16 1193.43 1180.37 59.18 o -5 6 16 1445.19 1402.43 56.84 o -2 6 16 9071.10 8900.20 126.38 o 0 1 17 11466.25 11704.48 222.03 o -2 2 17 245.01 345.37 35.87 o -1 3 17 14123.20 14229.53 163.62 o -3 4 17 3481.71 3368.63 68.11 o 0 4 17 206.21 279.40 32.98 o -5 5 17 7220.26 7240.01 155.36 o -2 5 17 2950.92 2904.67 63.99 o -4 6 17 193.22 266.50 99.94 o -1 6 17 959.62 910.76 65.12 o 0 0 18 14546.47 14551.91 481.30 o -1 2 18 1486.92 1484.12 40.91 o -3 3 18 359.33 340.42 50.68 o 0 3 18 1019.43 994.73 42.64 o -2 4 18 6502.38 6466.49 124.69 o -4 5 18 144.80 125.12 34.92 o -1 5 18 115.71 117.17 28.97 o -1 1 19 9465.75 9482.21 235.80 o 0 2 19 321.35 273.22 58.37 o -2 3 19 12177.14 12437.15 186.00 o -4 4 19 483.63 464.28 50.70 o -1 4 19 3931.48 3992.59 78.53 o -3 5 19 2421.51 2227.31 189.67 o 0 1 20 3277.54 3377.46 119.11 o -2 2 20 20717.51 21959.00 498.28 o -1 3 20 3795.38 3769.45 89.89 o -3 4 20 2944.64 3001.28 70.20 o 0 4 20 11054.20 11606.63 383.51 o 0 0 21 321.33 243.44 99.94 o -1 2 21 2098.65 1960.41 83.53 o -3 3 21 718.27 753.44 97.38 o -2 4 21 255.28 370.28 67.91 o -1 1 22 5184.04 5439.12 239.72 o 0 2 22 6909.42 6552.89 262.83 o -2 3 22 1362.14 1283.96 126.86 o