# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ISU0214 in R3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 174.51 _exptl_crystal_F_000 828.00 _reflns_d_resolution_high 0.8009 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' _cell_length_a 15.8900 _cell_length_b 15.8900 _cell_length_c 9.4584 _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 1 -11 57.38 60.93 5.71 o 0 2 -11 536.98 543.87 22.16 o -2 3 -11 448.67 453.53 13.47 o -4 4 -11 240.36 238.89 11.85 o -1 4 -11 39.53 38.25 3.53 o -3 5 -11 29.31 29.46 3.33 o 0 5 -11 86.18 90.92 6.89 o -5 6 -11 97.18 88.65 4.86 o -2 6 -11 95.75 102.27 5.13 o -4 7 -11 136.89 134.16 6.57 o 0 1 -10 587.68 631.20 24.64 o -2 2 -10 317.59 351.03 15.08 o -1 3 -10 456.48 449.57 13.08 o -3 4 -10 716.09 747.11 20.32 o 0 4 -10 306.81 281.90 12.91 o -5 5 -10 1273.09 1279.21 46.99 o -2 5 -10 293.10 295.94 9.46 o -4 6 -10 1010.28 1054.57 27.85 o -1 6 -10 636.73 643.82 17.89 o -6 7 -10 238.76 238.89 9.96 o -3 7 -10 651.48 710.45 19.44 o 0 7 -10 747.31 760.02 29.42 o -8 8 -10 102.21 96.88 7.31 o -5 8 -10 895.58 926.26 30.87 o -2 8 -10 389.30 391.50 12.89 o -7 9 -10 570.88 571.68 18.23 o -4 9 -10 192.74 198.72 7.56 o -1 9 -10 586.03 650.65 18.48 o -6 10 -10 119.32 138.40 6.62 o -3 10 -10 295.32 322.04 10.60 o 0 0 -9 5900.69 5685.18 341.56 o -1 2 -9 2331.83 2181.32 59.89 o -3 3 -9 1857.60 1701.19 60.95 o 0 3 -9 1606.05 1604.57 57.60 o -2 4 -9 1875.72 1763.63 44.61 o -4 5 -9 3369.32 3207.46 80.54 o -1 5 -9 1464.89 1496.06 35.52 o -6 6 -9 1871.26 1851.49 67.65 o -3 6 -9 2303.48 2199.83 51.63 o 0 6 -9 796.60 815.54 26.70 o -5 7 -9 2894.19 2982.53 75.97 o -2 7 -9 714.33 728.26 18.08 o -7 8 -9 1447.79 1409.22 40.83 o -4 8 -9 2035.97 2103.59 65.96 o -1 8 -9 1327.44 1301.39 31.58 o -9 9 -9 1865.02 1946.49 72.62 o -6 9 -9 1842.85 1842.18 48.18 o -3 9 -9 1421.75 1452.96 38.63 o 0 9 -9 1456.67 1440.26 46.34 o -8 10 -9 1309.90 1283.16 34.76 o -5 10 -9 1540.93 1531.79 40.45 o -2 10 -9 1083.74 1126.96 30.11 o -10 11 -9 517.40 553.90 16.53 o -7 11 -9 815.46 839.81 21.67 o -4 11 -9 1072.76 1102.94 30.48 o -1 11 -9 1317.75 1370.02 36.18 o -9 12 -9 605.46 632.27 20.62 o -6 12 -9 1349.37 1337.24 36.25 o -3 12 -9 665.38 676.02 20.79 o -1 1 -8 5641.91 5315.97 183.91 o 0 2 -8 8454.16 7849.72 278.14 o -2 3 -8 795.18 780.79 18.08 o -4 4 -8 1513.86 1500.22 54.90 o -1 4 -8 4303.86 4102.37 91.80 o -3 5 -8 781.92 791.19 21.10 o 0 5 -8 2040.67 1986.94 64.84 o -5 6 -8 1919.62 1869.17 48.11 o -2 6 -8 1217.89 1282.00 31.40 o -7 7 -8 949.44 958.81 36.16 o -4 7 -8 722.93 699.45 17.50 o -1 7 -8 1397.98 1365.55 36.94 o -6 8 -8 720.94 738.48 20.12 o -3 8 -8 2706.09 2578.42 62.03 o 0 8 -8 268.91 312.84 17.74 o -8 9 -8 1343.81 1310.27 32.21 o -5 9 -8 1011.94 1029.36 25.80 o -2 9 -8 1630.31 1527.00 38.67 o -10 10 -8 281.63 285.20 13.49 o -7 10 -8 1658.60 1589.31 38.94 o -4 10 -8 2577.07 2657.61 64.17 o -1 10 -8 835.36 839.99 22.73 o -9 11 -8 980.84 1008.48 27.70 o -6 11 -8 1350.16 1282.36 29.49 o -3 11 -8 988.82 1025.30 26.61 o 0 11 -8 344.23 347.31 15.31 o -11 12 -8 336.30 349.01 12.59 o -8 12 -8 761.71 735.60 19.59 o -5 12 -8 2860.33 2927.16 71.82 o -2 12 -8 231.37 270.92 9.47 o -10 13 -8 1185.91 1259.30 37.89 o -7 13 -8 1347.24 1369.24 34.20 o -4 13 -8 403.90 398.03 12.65 o -1 13 -8 443.81 449.99 15.00 o -9 14 -8 871.28 977.40 27.67 o -6 14 -8 1091.44 1131.42 28.73 o 0 1 -7 1418.03 1452.41 40.61 o -2 2 -7 646.01 613.17 18.15 o -1 3 -7 2564.01 2601.60 53.78 o -3 4 -7 1348.32 1285.18 32.39 o 0 4 -7 3166.78 3164.84 90.15 o -5 5 -7 2384.71 2268.33 81.69 o -2 5 -7 336.60 342.92 9.71 o -4 6 -7 1098.82 1142.50 29.51 o -1 6 -7 4405.16 4394.18 118.37 o -6 7 -7 8.73 12.20 2.36 o -3 7 -7 923.73 931.16 25.64 o 0 7 -7 2535.09 2444.29 93.03 o -8 8 -7 156.42 160.67 7.06 o -5 8 -7 1888.77 1819.60 42.81 o -2 8 -7 3234.06 2995.50 77.67 o -7 9 -7 1156.75 1131.49 26.39 o -4 9 -7 1217.02 1172.36 29.02 o -1 9 -7 582.06 612.19 16.76 o -9 10 -7 1441.01 1496.12 36.94 o -6 10 -7 1519.41 1491.19 33.62 o -3 10 -7 320.89 337.43 10.08 o 0 10 -7 287.60 311.64 19.45 o -11 11 -7 1200.46 1134.64 43.58 o -8 11 -7 2097.44 2037.09 46.38 o -5 11 -7 979.36 937.35 21.09 o -2 11 -7 218.14 218.01 7.62 o -10 12 -7 529.89 506.59 15.20 o -7 12 -7 393.52 366.54 10.44 o -4 12 -7 490.06 466.59 13.60 o -1 12 -7 459.37 483.74 18.56 o -12 13 -7 1110.13 1090.97 43.24 o -9 13 -7 169.66 166.59 6.64 o -6 13 -7 888.85 872.30 22.65 o -3 13 -7 229.59 235.05 8.71 o 0 13 -7 40.74 53.57 6.17 o -11 14 -7 157.75 164.10 6.80 o -8 14 -7 226.94 220.30 7.61 o -5 14 -7 736.21 722.24 21.03 o -2 14 -7 496.75 551.82 18.70 o -10 15 -7 179.61 178.91 7.21 o -7 15 -7 176.60 191.71 6.91 o -4 15 -7 769.63 817.37 27.04 o 0 0 -6 2768.22 2746.64 121.59 o -1 2 -6 1935.76 1935.84 34.12 o -3 3 -6 68.49 52.29 3.28 o 0 3 -6 1409.67 1469.36 40.80 o -2 4 -6 1413.18 1411.85 28.58 o -4 5 -6 113.55 108.54 5.80 o -1 5 -6 3740.89 3693.39 88.77 o -6 6 -6 2123.99 2116.44 68.03 o -3 6 -6 2611.09 2579.04 58.97 o 0 6 -6 1711.09 1795.28 77.57 o -5 7 -6 1182.01 1192.59 28.00 o -2 7 -6 5502.80 5602.87 138.73 o -7 8 -6 424.35 456.33 10.17 o -4 8 -6 2242.33 2237.28 47.36 o -1 8 -6 1417.54 1335.18 32.47 o -9 9 -6 700.67 713.85 24.45 o -6 9 -6 41.61 37.66 2.42 o -3 9 -6 2177.02 2080.08 51.52 o 0 9 -6 921.30 825.51 30.30 o -8 10 -6 743.65 716.73 16.79 o -5 10 -6 930.12 870.03 19.49 o -2 10 -6 861.63 821.02 21.90 o -10 11 -6 2710.53 2727.65 61.72 o -7 11 -6 1425.14 1385.84 30.16 o -4 11 -6 131.58 131.71 4.52 o -1 11 -6 829.79 786.66 22.01 o -12 12 -6 1862.66 1873.02 71.85 o -9 12 -6 1028.09 959.45 25.81 o -6 12 -6 857.61 850.08 20.66 o -3 12 -6 149.68 159.64 5.52 o 0 12 -6 546.54 527.58 25.00 o -11 13 -6 524.42 521.12 15.78 o -8 13 -6 327.61 325.05 9.16 o -5 13 -6 811.35 746.40 18.76 o -2 13 -6 77.72 92.05 5.60 o -13 14 -6 579.13 596.28 19.72 o -10 14 -6 71.05 72.57 4.20 o -7 14 -6 721.72 704.74 19.37 o -4 14 -6 260.79 266.18 8.80 o -1 14 -6 447.71 435.72 14.52 o -12 15 -6 254.64 254.61 10.20 o -9 15 -6 79.77 75.96 4.44 o -6 15 -6 868.00 836.38 23.64 o -3 15 -6 438.08 425.64 14.39 o -11 16 -6 180.53 181.69 8.09 o -8 16 -6 144.89 152.25 6.07 o -5 16 -6 610.27 596.85 17.37 o -10 17 -6 22.48 22.79 3.49 o -7 17 -6 446.66 461.06 15.57 o -1 1 -5 255.98 334.36 8.94 o 0 2 -5 3964.04 3868.45 106.67 o -2 3 -5 7393.35 7405.73 154.65 o -4 4 -5 7686.12 8018.30 238.01 o -1 4 -5 9725.75 10060.64 215.62 o -3 5 -5 2761.00 2624.88 57.38 o 0 5 -5 6453.61 6075.14 266.26 o -5 6 -5 5455.08 5482.26 115.44 o -2 6 -5 3629.93 3612.45 82.83 o -7 7 -5 12239.96 12763.10 352.06 o -4 7 -5 2978.32 2881.87 55.30 o -1 7 -5 3578.32 3428.37 93.67 o -6 8 -5 4191.97 4405.20 83.60 o -3 8 -5 2437.20 2412.20 52.99 o 0 8 -5 1659.23 1590.77 56.32 o -8 9 -5 2524.00 2609.76 54.22 o -5 9 -5 1078.91 1064.71 23.20 o -2 9 -5 3319.63 3314.22 72.60 o -10 10 -5 1874.76 1871.59 58.41 o -7 10 -5 2578.97 2634.46 54.67 o -4 10 -5 2989.61 2840.91 62.41 o -1 10 -5 787.48 736.21 19.74 o -9 11 -5 1634.61 1568.02 34.84 o -6 11 -5 1201.84 1223.82 28.64 o -3 11 -5 1842.78 1836.88 41.54 o 0 11 -5 1466.61 1431.00 66.66 o -11 12 -5 2075.46 2089.65 56.31 o -8 12 -5 1431.77 1422.35 30.48 o -5 12 -5 275.61 261.26 7.73 o -2 12 -5 1752.53 1796.26 48.81 o -13 13 -5 777.37 751.79 30.21 o -10 13 -5 2043.43 2002.22 49.09 o -7 13 -5 5.75 6.01 2.11 o -4 13 -5 1931.34 1888.03 47.42 o -1 13 -5 1830.13 1757.91 48.38 o -12 14 -5 574.13 571.52 16.85 o -9 14 -5 866.93 865.90 22.23 o -6 14 -5 361.78 370.80 10.18 o -3 14 -5 1113.00 1064.00 30.86 o 0 14 -5 2020.40 1947.26 76.76 o -14 15 -5 385.59 368.91 11.90 o -11 15 -5 745.34 731.16 23.50 o -8 15 -5 705.71 761.62 20.16 o -5 15 -5 1511.86 1441.20 38.49 o -2 15 -5 493.35 468.52 14.77 o -13 16 -5 243.54 243.71 9.71 o -10 16 -5 1103.98 1097.97 30.71 o -7 16 -5 1596.79 1588.35 42.67 o -4 16 -5 549.55 548.78 17.22 o -1 16 -5 484.43 498.48 16.01 o -12 17 -5 666.07 643.02 21.19 o -9 17 -5 588.40 607.32 21.51 o -6 17 -5 955.28 972.93 26.64 o 0 1 -4 11189.60 12154.49 346.26 o -2 2 -4 5169.43 5396.30 151.29 o -1 3 -4 13453.14 13270.47 318.20 o -3 4 -4 11599.20 12163.80 257.46 o -5 5 -4 8585.67 9042.53 260.61 o -2 5 -4 9161.19 9255.01 217.08 o -4 6 -4 4589.54 4540.56 88.27 o -1 6 -4 3164.23 3058.75 88.80 o -6 7 -4 4646.65 4790.03 89.04 o -3 7 -4 8847.61 8835.72 190.57 o 0 7 -4 9980.25 10258.51 365.26 o -8 8 -4 4496.38 4634.28 120.68 o -5 8 -4 1467.66 1364.68 27.68 o -2 8 -4 3996.66 3826.20 82.80 o -7 9 -4 4607.54 4446.70 84.84 o -4 9 -4 2786.88 2667.40 58.83 o -1 9 -4 2070.52 2083.50 52.14 o -9 10 -4 948.03 1007.12 21.24 o -6 10 -4 4973.66 4952.59 106.43 o -3 10 -4 179.21 176.79 5.08 o 0 10 -4 5674.50 5368.16 199.57 o -11 11 -4 2628.71 2582.84 99.34 o -8 11 -4 3325.83 3311.30 71.73 o -5 11 -4 3059.13 3010.43 68.75 o -2 11 -4 3782.05 3626.37 90.29 o -10 12 -4 2536.66 2566.02 64.41 o -7 12 -4 1331.68 1328.72 32.58 o -4 12 -4 4119.93 3952.92 96.90 o -1 12 -4 1857.65 1657.13 41.79 o -12 13 -4 1523.27 1507.68 42.73 o -9 13 -4 2194.28 2253.01 51.38 o -6 13 -4 2209.02 2117.21 54.88 o -3 13 -4 3200.74 3130.76 82.19 o 0 13 -4 492.02 504.14 22.13 o -14 14 -4 1025.77 1030.89 40.45 o -11 14 -4 321.01 353.89 11.82 o -8 14 -4 2474.67 2475.82 57.97 o -5 14 -4 1422.89 1332.36 36.80 o -2 14 -4 874.53 876.24 26.39 o -13 15 -4 187.32 191.89 7.84 o -10 15 -4 2869.21 2917.93 74.48 o -7 15 -4 2073.11 2128.97 52.19 o -4 15 -4 871.25 892.16 25.02 o -1 15 -4 809.56 808.91 24.45 o -15 16 -4 586.48 584.64 18.01 o -12 16 -4 901.31 956.97 27.83 o -9 16 -4 1923.99 1898.44 51.25 o -6 16 -4 940.89 956.91 26.69 o -3 16 -4 613.01 613.26 19.54 o 0 16 -4 649.82 664.55 28.81 o -14 17 -4 1096.50 1101.88 31.50 o -11 17 -4 875.79 842.75 24.97 o -8 17 -4 781.68 861.23 25.48 o -5 17 -4 948.00 1016.37 31.82 o -2 17 -4 146.65 152.00 6.73 o -13 18 -4 1118.98 1152.14 35.26 o -10 18 -4 214.61 237.39 9.82 o -7 18 -4 267.73 283.27 10.51 o 0 0 -3 5650.37 6339.59 259.63 o -1 2 -3 5146.63 5515.69 134.94 o -3 3 -3 10011.32 10161.03 303.40 o 0 3 -3 6084.13 6009.53 259.10 o -2 4 -3 9747.18 10136.14 233.12 o -4 5 -3 3765.48 3875.06 75.22 o -1 5 -3 823.77 785.44 22.97 o -6 6 -3 2954.63 2794.12 75.74 o -3 6 -3 5724.78 6008.73 128.65 o 0 6 -3 7755.97 7393.58 237.80 o -5 7 -3 4264.08 4279.57 91.07 o -2 7 -3 6664.02 6903.62 151.45 o -7 8 -3 1362.46 1195.17 23.21 o -4 8 -3 3337.17 3587.19 71.26 o -1 8 -3 5792.50 5603.73 125.33 o -9 9 -3 1172.93 1231.04 34.94 o -6 9 -3 2081.05 2085.74 41.16 o -3 9 -3 1028.34 1009.36 22.33 o 0 9 -3 3018.57 3068.23 93.70 o -8 10 -3 2058.43 2180.82 43.41 o -5 10 -3 1843.85 1780.11 37.30 o -2 10 -3 1178.21 1230.26 28.62 o -10 11 -3 916.46 883.27 21.03 o -7 11 -3 1690.76 1634.00 39.98 o -4 11 -3 1379.60 1300.51 31.10 o -1 11 -3 4120.83 3943.73 116.69 o -12 12 -3 2923.20 2882.29 98.99 o -9 12 -3 1544.64 1465.04 32.07 o -6 12 -3 1094.48 1113.04 28.69 o -3 12 -3 2764.75 2729.90 61.89 o 0 12 -3 475.62 491.46 22.65 o -11 13 -3 982.16 922.77 23.87 o -8 13 -3 398.07 384.83 10.67 o -5 13 -3 2018.97 1974.73 46.46 o -2 13 -3 409.25 403.00 11.36 o -13 14 -3 1517.51 1527.20 41.83 o -10 14 -3 1421.25 1353.71 35.13 o -7 14 -3 1081.08 1080.59 24.47 o -4 14 -3 229.90 234.03 8.21 o -1 14 -3 520.18 559.49 18.55 o -15 15 -3 259.11 267.33 12.64 o -12 15 -3 952.34 947.24 27.31 o -9 15 -3 2754.96 2792.54 63.76 o -6 15 -3 255.61 253.30 8.10 o -3 15 -3 681.46 690.09 21.72 o 0 15 -3 487.52 526.22 23.89 o -14 16 -3 341.20 345.11 11.86 o -11 16 -3 1574.71 1587.89 45.97 o -8 16 -3 941.13 970.83 24.72 o -5 16 -3 523.49 533.88 15.61 o -2 16 -3 501.57 510.66 16.93 o -16 17 -3 281.83 313.18 11.40 o -13 17 -3 628.65 649.21 18.38 o -10 17 -3 346.98 337.18 10.82 o -7 17 -3 714.10 725.15 21.32 o -4 17 -3 605.07 630.61 19.65 o -1 17 -3 142.29 159.61 7.24 o -12 18 -3 153.98 158.91 6.39 o -9 18 -3 641.09 672.26 20.65 o -6 18 -3 642.36 691.94 19.07 o -11 19 -3 84.51 90.59 6.83 o -8 19 -3 371.83 412.61 13.87 o -1 1 -2 3850.63 3940.31 103.53 o 0 2 -2 6012.25 6460.01 298.20 o -2 3 -2 205.09 203.51 5.61 o -4 4 -2 4437.04 4731.14 114.64 o -1 4 -2 826.90 927.96 21.46 o -3 5 -2 2230.65 2410.38 43.87 o 0 5 -2 10425.83 11046.81 334.17 o -5 6 -2 4244.51 4376.52 84.67 o -2 6 -2 590.83 566.85 11.04 o -7 7 -2 362.72 466.77 14.04 o -4 7 -2 7561.78 7736.78 150.06 o -1 7 -2 2343.06 2446.15 48.59 o -6 8 -2 2672.88 2791.88 53.99 o -3 8 -2 301.51 287.30 6.92 o 0 8 -2 1735.81 1740.31 45.21 o -8 9 -2 1727.11 1745.77 33.11 o -5 9 -2 646.39 676.42 12.68 o -2 9 -2 982.03 995.69 19.92 o -10 10 -2 948.60 1021.23 29.17 o -7 10 -2 88.39 62.59 2.56 o -4 10 -2 489.58 449.01 11.28 o -1 10 -2 1249.11 1209.71 25.49 o -9 11 -2 440.99 478.56 10.54 o -6 11 -2 580.39 587.14 16.10 o -3 11 -2 926.55 943.43 22.74 o 0 11 -2 2906.46 2753.93 91.32 o -11 12 -2 697.23 718.24 16.63 o -5 12 -2 1230.09 1200.66 29.02 o -2 12 -2 1237.17 1195.96 28.21 o -13 13 -2 911.73 810.36 27.95 o -10 13 -2 489.43 485.55 11.76 o -7 13 -2 200.98 200.50 5.33 o -4 13 -2 180.34 176.93 5.59 o -1 13 -2 427.36 408.08 13.78 o -12 14 -2 955.38 929.54 22.52 o -9 14 -2 692.34 719.03 17.49 o -6 14 -2 738.50 697.43 15.07 o -3 14 -2 66.61 70.91 3.39 o 0 14 -2 348.11 334.79 17.19 o -14 15 -2 87.63 82.04 4.22 o -11 15 -2 891.69 894.71 25.40 o -8 15 -2 726.14 714.44 15.82 o -5 15 -2 16.54 17.30 2.31 o -2 15 -2 522.55 517.96 16.71 o -16 16 -2 28.90 32.76 5.15 o -13 16 -2 360.77 342.52 10.70 o -10 16 -2 619.68 594.76 15.69 o -7 16 -2 6.11 7.09 2.25 o -4 16 -2 328.26 319.80 9.49 o -1 16 -2 396.72 394.53 13.18 o -15 17 -2 236.94 256.28 8.97 o -12 17 -2 269.18 266.64 9.15 o -9 17 -2 215.80 223.71 7.66 o -6 17 -2 549.82 558.92 14.68 o -3 17 -2 184.30 173.98 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