# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 60615a in R32' _shelx_refln_list_code 4 _shelx_F_calc_maximum 267.13 _exptl_crystal_F_000 1212.00 _reflns_d_resolution_high 0.8193 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 14.8206 _cell_length_b 14.8206 _cell_length_c 13.2480 _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 0 44080.76 46051.33 842.88 o -1 2 0 45523.17 47256.00 1287.07 o 2 2 0 43387.23 44533.23 1119.08 o 0 3 0 8307.38 8776.06 130.30 o 3 3 0 6929.48 7074.63 147.48 o -2 4 0 43535.68 47804.11 1188.20 o 1 4 0 13964.80 14873.59 238.32 o 4 4 0 20087.08 22032.12 463.19 o -1 5 0 13554.62 13974.24 223.67 o 2 5 0 11772.01 12037.38 180.28 o 5 5 0 4194.92 3715.49 83.15 o -3 6 0 6050.69 6148.22 133.40 o 0 6 0 7060.51 7026.44 103.43 o 3 6 0 10953.22 11285.77 170.63 o 6 6 0 3473.98 3407.81 147.73 o -2 7 0 11953.03 12138.02 195.24 o 1 7 0 2814.92 2577.23 64.99 o 4 7 0 5538.36 5647.87 105.61 o 7 7 0 5858.12 5756.06 156.36 o -4 8 0 19729.04 21096.43 440.88 o -1 8 0 2827.63 2646.68 80.76 o 2 8 0 5987.06 5982.13 92.14 o 5 8 0 3572.91 3297.89 66.95 o 8 8 0 1378.94 1411.87 50.20 o -3 9 0 10809.08 10695.86 308.58 o 0 9 0 3751.14 3678.91 112.94 o 3 9 0 5762.71 5339.18 102.14 o 6 9 0 1480.07 1612.97 38.71 o 9 9 0 939.49 1066.02 87.30 o -5 10 0 4023.77 3345.16 103.69 o -2 10 0 5632.54 5527.01 225.39 o 1 10 0 2523.82 2575.08 92.88 o 4 10 0 1975.91 2048.72 45.76 o 7 10 0 993.30 1006.02 29.00 o -4 11 0 5490.40 5433.75 91.85 o -1 11 0 2498.27 2463.95 111.99 o 2 11 0 4525.23 4590.41 98.75 o 5 11 0 2049.47 2138.90 49.02 o -6 12 0 3268.49 3219.11 108.56 o -3 12 0 5837.27 5262.80 213.12 o 0 12 0 1563.19 1452.24 29.97 o 3 12 0 2203.31 2187.38 43.19 o -5 13 0 3791.69 3392.34 86.66 o -2 13 0 4400.48 4362.15 129.29 o 1 13 0 1242.32 1325.03 29.22 o 4 13 0 236.83 265.60 13.18 o -7 14 0 6087.98 5629.53 203.47 o -4 14 0 1929.64 1904.40 89.62 o -1 14 0 1193.38 1233.41 48.12 o 2 14 0 784.22 807.78 22.00 o -6 15 0 1473.18 1447.34 137.86 o -3 15 0 2363.74 2392.09 78.61 o 0 15 0 432.41 428.19 18.51 o -8 16 0 1407.32 1341.94 63.79 o -5 16 0 2004.91 1916.21 146.93 o -2 16 0 835.51 884.70 31.58 o -7 17 0 963.45 879.19 75.94 o -4 17 0 247.88 263.29 19.65 o -9 18 0 932.12 864.88 49.08 o -1 1 1 17839.92 19126.07 283.88 o -3 2 1 1800.11 1855.92 67.80 o 0 2 1 18741.75 19750.79 306.56 o -5 3 1 8577.48 9517.13 134.12 o -2 3 1 2395.41 2573.86 42.72 o 1 3 1 11974.89 12185.95 297.15 o -7 4 1 11778.83 12416.16 173.09 o -4 4 1 158.51 207.22 12.00 o -1 4 1 11203.60 11460.05 232.01 o 2 4 1 27401.95 28487.89 460.55 o -9 5 1 6971.08 7477.90 114.91 o -6 5 1 7155.26 7463.93 111.82 o -3 5 1 9784.67 10975.14 173.67 o 0 5 1 30238.45 32075.14 460.68 o 3 5 1 12330.39 13580.72 205.33 o -11 6 1 3420.74 3510.43 67.94 o -8 6 1 9770.03 10673.68 160.74 o -5 6 1 7174.19 7283.46 100.44 o -2 6 1 27330.73 28774.70 419.65 o 1 6 1 9515.00 9832.96 160.12 o 4 6 1 2503.31 2584.09 47.15 o -13 7 1 413.03 374.11 14.53 o -10 7 1 5791.85 5845.20 90.81 o -7 7 1 1299.78 1256.70 20.18 o -4 7 1 11799.17 12078.84 203.82 o -1 7 1 9700.77 9960.14 168.04 o 2 7 1 11416.36 12208.81 225.69 o 5 7 1 324.38 290.29 13.55 o -15 8 1 1741.33 1698.89 39.99 o -12 8 1 976.08 924.34 24.44 o -9 8 1 1324.10 1222.44 33.26 o -6 8 1 9957.47 10654.84 209.15 o -3 8 1 12705.02 14065.52 207.23 o 0 8 1 2162.70 1937.32 47.42 o 3 8 1 3424.55 3502.57 78.90 o 6 8 1 1260.03 1259.71 31.68 o -17 9 1 558.28 562.39 20.60 o -14 9 1 1145.45 1172.47 30.14 o -11 9 1 1023.37 1046.82 22.60 o -8 9 1 1431.91 1361.02 35.56 o -5 9 1 7307.06 7682.69 125.39 o -2 9 1 11300.11 11785.18 189.46 o 1 9 1 3434.36 3502.58 84.51 o 4 9 1 1720.80 1785.18 44.04 o 7 9 1 421.61 453.36 17.78 o -16 10 1 1267.86 1219.56 32.13 o -13 10 1 2618.20 2545.71 63.10 o -10 10 1 3515.30 3309.68 122.76 o -7 10 1 5771.14 5554.96 166.66 o -4 10 1 2587.76 2681.86 43.03 o -1 10 1 3323.86 3311.30 99.00 o 2 10 1 1553.02 1572.57 35.69 o 5 10 1 669.08 666.36 21.29 o 8 10 1 404.90 394.84 25.47 o -15 11 1 875.28 874.00 25.72 o -12 11 1 2244.27 2163.05 59.09 o -9 11 1 779.46 725.88 24.08 o -6 11 1 3302.13 3248.42 59.51 o -3 11 1 3400.74 3415.93 92.17 o 0 11 1 1091.04 1139.75 29.23 o 3 11 1 1867.21 1772.93 35.65 o 6 11 1 465.18 505.29 19.83 o -17 12 1 588.73 554.51 20.43 o -14 12 1 2134.21 2096.29 41.71 o -11 12 1 2193.17 1932.27 82.57 o -8 12 1 1040.93 965.04 30.53 o -5 12 1 289.83 278.92 11.01 o -2 12 1 1418.50 1397.34 40.15 o 1 12 1 1885.36 1829.21 37.42 o 4 12 1 826.34 887.37 23.11 o -16 13 1 595.23 638.33 24.75 o -13 13 1 607.59 602.13 20.99 o -10 13 1 2721.78 2628.79 130.57 o -7 13 1 585.66 611.02 19.63 o -4 13 1 1680.29 1690.86 37.55 o -1 13 1 1697.64 1576.85 36.77 o 2 13 1 1117.48 1075.60 36.36 o -15 14 1 1567.40 1711.08 59.17 o -12 14 1 2199.93 2280.18 89.12 o -9 14 1 1280.52 1197.87 65.48 o -6 14 1 1317.59 1241.09 66.22 o -3 14 1 1719.50 1620.45 38.87 o 0 14 1 57.41 85.65 17.80 o -14 15 1 1592.38 1656.17 104.00 o -11 15 1 867.98 873.59 48.26 o -8 15 1 1739.75 1644.81 55.59 o -5 15 1 551.52 494.27 23.10 o -2 15 1 1121.48 1078.26 44.88 o 1 15 1 341.08 326.09 19.76 o -13 16 1 586.90 608.04 48.64 o -10 16 1 1156.93 1059.56 94.42 o -7 16 1 436.20 410.87 40.66 o -4 16 1 808.83 770.62 36.98 o -1 16 1 374.23 392.27 26.86 o -12 17 1 574.92 566.63 27.53 o -9 17 1 551.70 503.35 38.83 o -6 17 1 416.14 403.83 22.13 o -8 18 1 436.38 423.08 23.05 o 0 1 2 50432.54 51116.21 843.25 o -2 2 2 7799.46 9090.34 125.75 o 1 2 2 56762.50 58689.39 1037.79 o -4 3 2 5199.30 4998.80 74.98 o -1 3 2 57602.09 58846.87 863.95 o 2 3 2 15940.59 16525.72 246.27 o -6 4 2 14473.75 14643.35 218.27 o -3 4 2 5056.58 4802.96 66.51 o 0 4 2 2253.28 2369.71 39.18 o 3 4 2 2780.81 2596.17 41.61 o -8 5 2 19163.91 20648.17 285.99 o -5 5 2 6439.52 6473.45 97.62 o -2 5 2 16614.00 17559.20 293.85 o 1 5 2 13220.54 14517.46 259.88 o 4 5 2 6103.05 6233.22 104.10 o -10 6 2 8608.66 8634.77 175.33 o -7 6 2 16212.24 16504.12 244.02 o -4 6 2 14439.02 14974.13 221.59 o -1 6 2 12750.41 14292.53 210.75 o 2 6 2 99.74 145.46 13.98 o 5 6 2 3383.15 3377.31 60.08 o -12 7 2 1026.71 969.15 26.77 o -9 7 2 8724.53 8933.81 135.11 o -6 7 2 15817.81 15774.49 215.25 o -3 7 2 2812.55 2600.95 57.31 o 0 7 2 822.37 758.65 42.72 o 3 7 2 4985.42 5085.09 87.27 o 6 7 2 2105.09 2095.57 45.64 o -14 8 2 2892.57 2783.77 69.96 o -11 8 2 6631.78 6721.34 103.52 o -8 8 2 11833.68 12054.58 165.22 o -5 8 2 19196.84 20580.64 458.76 o -2 8 2 235.71 267.91 8.37 o 1 8 2 1657.65 1633.60 31.48 o 4 8 2 2997.25 2910.09 72.29 o 7 8 2 2195.43 2156.89 66.92 o -16 9 2 611.72 635.51 21.52 o -13 9 2 407.44 438.36 27.24 o -10 9 2 5985.60 6436.72 105.94 o -7 9 2 8455.93 8216.47 198.16 o -4 9 2 5995.05 6084.76 100.82 o -1 9 2 1936.65 1993.30 40.27 o 2 9 2 2937.43 2844.97 54.85 o 5 9 2 1202.66 1195.33 30.76 o 8 9 2 862.72 884.21 26.81 o -15 10 2 1403.45 1391.84 34.57 o -12 10 2 2045.84 2108.92 47.00 o -9 10 2 5688.48 5752.12 168.56 o -6 10 2 8769.86 9060.04 190.78 o -3 10 2 5128.03 5208.05 97.07 o 0 10 2 2977.42 2947.37 65.63 o 3 10 2 2876.43 2767.81 50.38 o 6 10 2 661.78 695.62 22.58 o -17 11 2 947.54 987.10 30.91 o -14 11 2 484.45 491.87 17.62 o -11 11 2 115.21 124.79 7.39 o -8 11 2 6243.26 6167.70 131.55 o -5 11 2 3437.01 3178.49 99.20 o -2 11 2 2897.79 2677.84 69.77 o 1 11 2 2352.99 2205.95 41.71 o 4 11 2 2715.00 2735.72 51.46 o -16 12 2 956.45 992.48 24.83 o -13 12 2 2162.25 2190.34 42.15 o -10 12 2 2036.27 1922.56 71.72 o -7 12 2 856.92 835.49 37.81 o -4 12 2 3266.47 2935.07 69.89 o -1 12 2 2368.40 2332.12 49.14 o 2 12 2 2100.15 2110.63 51.84 o 5 12 2 508.23 512.94 20.13 o -15 13 2 667.26 681.76 19.48 o -12 13 2 2099.98 2218.92 72.97 o -9 13 2 526.82 557.51 25.56 o -6 13 2 2168.62 2105.72 44.35 o -3 13 2 2750.94 2649.55 55.01 o 0 13 2 1550.43 1535.19 53.87 o 3 13 2 966.00 981.11 28.53 o -14 14 2 849.11 840.61 44.57 o -11 14 2 508.38 519.93 20.48 o -8 14 2 2940.63 2760.23 150.85 o -5 14 2 1306.98 1285.55 30.61 o -2 14 2 2107.82 2080.15 45.97 o 1 14 2 678.07 710.98 27.81 o -16 15 2 365.96 367.42 21.59 o -13 15 2 718.40 781.80 32.22 o -10 15 2 1295.72 1214.72 129.90 o -7 15 2 2146.68 2019.83 63.17 o -4 15 2 2749.48 2550.10 62.00 o -1 15 2 617.18 655.26 33.80 o -15 16 2 379.06 433.15 23.74 o -12 16 2 918.05 923.96 51.67 o -9 16 2 544.11 530.96 37.76 o -6 16 2 712.09 712.94 27.09 o -3 16 2 1005.49 995.00 40.28 o -11 17 2 873.81 825.70 92.25 o -8 17 2 915.43 863.48 106.11 o -5 17 2 489.99 494.49 31.52 o 0 0 3 36479.91 39893.68 1076.97 o 1 1 3 48816.52 51707.16 722.46 o -1 2 3 50814.25 54109.92 732.62 o 2 2 3 11341.25 12266.53 186.18 o -3 3 3 21066.13 22887.84 336.73 o 0 3 3 71359.51 74477.91 1097.13 o 3 3 3 3025.52 3093.63 54.14 o -5 4 3 14880.28 16767.35 244.44 o -2 4 3 12239.83 13211.86 180.00 o 1 4 3 53688.19 58089.48 922.15 o 4 4 3 5364.99 5345.20 83.30 o -7 5 3 7531.56 7841.47 118.24 o -4 5 3 13744.57 15263.31 209.38 o -1 5 3 53482.09 57482.90 1010.47 o 2 5 3 3367.11 3204.03 71.29 o 5 5 3 5071.00 5135.61 90.05 o -9 6 3 6100.20 6376.89 97.91 o -6 6 3 92.17 161.24 9.06 o -3 6 3 2917.05 2844.85 44.86 o 0 6 3 8426.79 8521.15 135.55 o 3 6 3 7184.98 7015.45 214.91 o 6 6 3 3850.69 3690.55 67.85 o -11 7 3 4539.08 4366.63 82.85 o -8 7 3 1933.51 1814.97 33.13 o -5 7 3 7260.10 7390.54 111.97 o -2 7 3 3309.28 3087.12 68.45 o 1 7 3 7258.88 6962.40 112.48 o 4 7 3 5165.57 5198.11 89.23 o 7 7 3 4547.37 4614.68 98.04 o -13 8 3 1095.90 1009.25 26.94 o -10 8 3 5870.75 5776.43 89.17 o -7 8 3 1850.82 1747.08 27.24 o -4 8 3 5248.58 5070.07 123.23 o -1 8 3 7328.96 7189.40 130.86 o 2 8 3 4090.09 3945.25 102.82 o 5 8 3 2833.86 2871.15 82.96 o 8 8 3 1042.70 1012.16 28.52 o -15 9 3 2272.18 2313.79 67.41 o -12 9 3 1999.44 1887.87 33.91 o -9 9 3 9741.92 10007.59 138.67 o -6 9 3 5858.63 5759.16 220.60 o -3 9 3 7018.34 6708.46 180.54 o 0 9 3 5162.94 5101.88 99.91 o 3 9 3 2938.49 2903.19 53.69 o 6 9 3 1224.57 1226.91 35.37 o -17 10 3 900.41 931.59 27.56 o -14 10 3 1038.97 984.06 34.14 o -11 10 3 1229.16 1281.01 24.44 o -8 10 3 5610.09 5269.34 143.13 o -5 10 3 5096.30 5061.69 149.83 o -2 10 3 4017.30 3852.88 74.48 o 1 10 3 2239.44 2293.91 42.12 o 4 10 3 858.52 866.72 24.58 o 7 10 3 693.86 724.33 23.89 o -16 11 3 1405.50 1417.39 45.98 o -13 11 3 4259.93 4125.09 77.89 o -10 11 3 1208.40 1216.14 22.94 o -7 11 3 4679.02 4638.96 126.82 o -4 11 3 5241.31 5231.38 115.62 o -1 11 3 2154.66 2134.43 69.39 o 2 11 3 3858.12 3656.83 133.22 o 5 11 3 675.28 675.53 22.29 o -15 12 3 1364.86 1358.14 30.02 o -12 12 3 2232.22 2103.10 40.00 o -9 12 3 2191.40 1933.55 41.17 o -6 12 3 3758.49 3475.38 132.97 o -3 12 3 2909.68 2744.96 55.98 o 0 12 3 2511.30 2343.03 49.97 o 3 12 3 930.82 915.53 26.77 o -17 13 3 699.40 760.67 27.39 o -14 13 3 1216.91 1212.08 40.86 o -11 13 3 4419.24 4390.06 186.96 o -8 13 3 1142.03 1040.16 61.97 o -5 13 3 2850.86 2722.61 72.51 o -2 13 3 3699.35 3519.09 70.45 o 1 13 3 504.10 530.73 23.07 o -16 14 3 961.54 1069.38 28.70 o -13 14 3 1258.54 1317.25 37.51 o -10 14 3 1116.23 1015.72 138.77 o -7 14 3 4473.12 4483.59 140.33 o -4 14 3 803.09 785.74 22.42 o -1 14 3 432.75 416.87 19.99 o 2 14 3 967.10 1025.27 54.11 o -15 15 3 1013.61 1101.62 43.77 o -12 15 3 1470.71 1450.86 107.76 o -9 15 3 2261.84 2267.68 126.89 o -6 15 3 1234.11 1187.58 50.34 o -3 15 3 968.07 1020.80 32.52 o 0 15 3 74.01 86.83 16.51 o -14 16 3 952.64 939.81 37.17 o -11 16 3 1397.79 1385.80 154.13 o -8 16 3 1069.76 993.53 138.81 o -5 16 3 675.54 638.68 33.31 o -2 16 3 955.98 1021.74 34.58 o -13 17 3 703.23 786.36 72.81 o -10 17 3 866.04 933.54 103.91 o -7 17 3 737.13 677.71 42.84 o -1 1 4 3468.92 4226.26 65.48 o -3 2 4 1188.05 1178.22 20.85 o 0 2 4 570.05 660.23 13.08 o -5 3 4 7757.46 8589.57 128.01 o -2 3 4 1182.14 1168.94 27.88 o 1 3 4 15354.21 16559.96 214.26 o -7 4 4 1861.20 1841.35 30.22 o -4 4 4 6823.11 7019.60 105.26 o -1 4 4 16181.32 17347.53 252.99 o 2 4 4 16394.96 17182.47 256.53 o -9 5 4 5055.72 5151.52 101.62 o -6 5 4 5304.99 5038.36 76.64 o -3 5 4 7622.58 8447.51 127.26 o 0 5 4 10169.81 11348.53 311.31 o 3 5 4 6411.64 6558.26 101.52 o -11 6 4 804.78 827.62 20.53 o -8 6 4 4301.55 4415.47 68.61 o -5 6 4 5183.27 4794.78 67.56 o -2 6 4 16743.31 17089.97 274.47 o 1 6 4 4323.45 4149.17 81.03 o 4 6 4 1868.97 1981.86 34.62 o -13 7 4 1119.51 1051.74 30.32 o -10 7 4 4702.32 4496.61 88.10 o -7 7 4 10780.05 10889.81 163.37 o -4 7 4 1655.76 1614.28 27.58 o -1 7 4 4315.52 4295.41 104.42 o 2 7 4 2947.14 2999.01 47.94 o 5 7 4 2548.02 2426.61 46.02 o -15 8 4 575.01 595.95 27.86 o -12 8 4 9.43 4.53 4.23 o -9 8 4 3174.60 2989.37 74.53 o -6 8 4 4116.54 4208.08 66.38 o -3 8 4 7105.80 7240.79 129.37 o 0 8 4 5925.67 5955.90 161.44 o 3 8 4 1918.98 1976.70 38.24 o 6 8 4 1283.56 1281.25 32.01 o -17 9 4 384.69 407.90 17.65 o -14 9 4 1008.03 952.21 29.36 o -11 9 4 4227.00 4143.61 66.90 o -8 9 4 3261.66 3073.66 51.10 o -5 9 4 5169.89 5452.33 153.84 o -2 9 4 3102.63 3126.56 65.44 o 1 9 4 1057.78 1085.62 22.62 o 4 9 4 498.55 517.89 24.43 o 7 9 4 903.21 948.51 43.97 o -16 10 4 346.41 367.98 18.48 o -13 10 4 202.33 189.64 11.82 o -10 10 4 4040.31 3897.23 57.51 o -7 10 4 4858.37 4721.77 97.23 o -4 10 4 1927.51 1944.72 66.53 o -1 10 4 1034.57 989.81 24.20 o 2 10 4 1811.91 1710.24 34.94 o 5 10 4 208.28 225.92 14.48 o -15 11 4 1479.93 1574.48 38.01 o -12 11 4 307.60 317.47 11.06 o -9 11 4 4154.15 4157.06 72.75 o -6 11 4 887.14 861.00 56.63 o -3 11 4 2039.83 1990.72 53.63 o 0 11 4 900.48 892.33 28.48 o 3 11 4 1009.54 973.92 26.74 o 6 11 4 205.35 227.68 16.53 o -17 12 4 193.58 218.12 13.82 o -14 12 4 616.39 608.39 17.57 o -11 12 4 366.32 372.40 11.25 o -8 12 4 0.88 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