# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # #_reflns_d_resolution_high 0.7711 # #loop_ # _symmetry_equiv_pos_as_xyz # 'x, y, z' # '-x, y, -z+1/2' # 'x+1/2, y+1/2, z' # '-x+1/2, y+1/2, -z+1/2' # '-x, -y, -z' # 'x, -y, z-1/2' # '-x+1/2, -y+1/2, -z' # 'x+1/2, -y+1/2, z-1/2' # #_cell_length_a 16.8637 #_cell_length_b 9.3561 #_cell_length_c 7.4402 #_cell_angle_alpha 90.000 #_cell_angle_beta 111.934 #_cell_angle_gamma 90.000 # data_shelxl _shelx_title ' S1500A - SHELXL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 562.61 _exptl_crystal_F_000 868.00 _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 4 0 0 5653.00 7716.22 38.02 o 6 0 0 1303.70 1532.22 25.60 o 8 0 0 10154.08 10651.83 156.14 o 10 0 0 58518.88 64315.78 634.36 o 12 0 0 24237.20 27404.65 375.22 o 14 0 0 142.57 170.64 47.82 o 16 0 0 478.84 299.60 58.54 o 18 0 0 3995.30 4397.34 100.06 o 20 0 0 9930.29 10000.38 294.58 o 1 1 0 672.65 657.57 129.48 o 3 1 0 3307.67 3591.65 411.79 o 5 1 0 46753.51 44645.66 3186.84 o 7 1 0 3314.97 3647.23 139.14 o 9 1 0 7134.02 8591.99 237.19 o 11 1 0 2279.14 2434.98 123.88 o 13 1 0 3237.57 3591.93 50.68 o 15 1 0 7976.26 8371.11 415.35 o 17 1 0 608.12 654.31 68.30 o 19 1 0 80.97 64.53 123.47 o 0 2 0 6309.50 5973.09 260.44 o 2 2 0 14172.18 13683.36 2200.84 o 4 2 0 13946.93 13646.70 2066.76 o 6 2 0 15912.51 16723.60 1371.42 o 8 2 0 10003.36 11144.78 792.80 o 10 2 0 6198.60 6893.33 821.12 o 12 2 0 4930.82 5349.39 159.05 o 14 2 0 2167.56 2442.21 182.17 o 16 2 0 3224.81 3326.24 313.87 o 18 2 0 2471.18 2513.44 161.12 o 20 2 0 859.74 783.17 86.83 o 1 3 0 49.04 73.57 17.44 o 3 3 0 26907.79 26220.47 3749.85 o 5 3 0 60615.21 47945.43 7070.99 o 7 3 0 19447.35 20069.26 2267.60 o 9 3 0 207.28 206.32 35.87 o 11 3 0 238.54 230.07 31.93 o 13 3 0 4735.66 5394.25 525.06 o 15 3 0 9607.58 10180.15 852.83 o 17 3 0 4425.75 4551.76 392.54 o 19 3 0 215.97 231.86 75.30 o 0 4 0 16884.44 16402.89 559.47 o 2 4 0 661.75 735.74 87.23 o 4 4 0 18772.81 17855.18 2313.30 o 6 4 0 22853.26 21436.17 3020.90 o 8 4 0 418.30 516.59 136.02 o 10 4 0 10605.80 11097.00 791.71 o 12 4 0 425.22 436.62 52.76 o 14 4 0 10286.30 10968.17 1366.15 o 16 4 0 4203.26 4624.36 524.79 o 18 4 0 12.99 -19.82 74.07 o 1 5 0 63300.38 61652.88 2226.82 o 3 5 0 2973.39 2833.97 213.20 o 5 5 0 2811.37 2799.44 600.61 o 7 5 0 3862.51 3485.25 666.71 o 9 5 0 25776.99 25758.56 2153.00 o 11 5 0 32521.36 31720.35 5876.83 o 13 5 0 7484.60 7154.70 1050.92 o 15 5 0 100.14 69.05 65.63 o 17 5 0 986.08 929.70 208.75 o 0 6 0 369.31 224.09 45.80 o 2 6 0 955.38 883.15 82.31 o 4 6 0 2776.18 2691.09 384.13 o 6 6 0 4007.71 4116.82 462.70 o 8 6 0 1883.57 1867.61 217.72 o 10 6 0 48.62 17.73 50.28 o 12 6 0 617.37 536.84 174.21 o 14 6 0 1086.30 1181.01 160.31 o 16 6 0 1791.58 1861.56 216.72 o 1 7 0 22455.14 21033.89 546.37 o 3 7 0 730.12 754.34 58.62 o 5 7 0 65.62 108.68 37.53 o 7 7 0 1727.69 1640.28 258.41 o 9 7 0 9708.79 9412.84 1851.80 o 11 7 0 8445.34 8146.54 1401.10 o 13 7 0 804.61 853.44 75.03 o 15 7 0 12.22 22.82 145.47 o 0 8 0 1678.29 1349.57 161.39 o 2 8 0 507.60 511.59 70.20 o 4 8 0 26450.49 25355.78 2675.75 o 6 8 0 26243.88 26102.42 3991.84 o 8 8 0 1040.94 876.74 149.38 o 10 8 0 575.44 646.21 185.27 o 12 8 0 856.43 887.62 112.95 o 14 8 0 9200.84 8615.12 1575.58 o 1 9 0 2515.00 2349.70 140.34 o 3 9 0 2005.14 1793.19 273.66 o 5 9 0 9652.23 9038.05 999.65 o 7 9 0 1391.18 1535.65 120.37 o 9 9 0 2822.87 2564.71 357.86 o 11 9 0 1961.17 2012.72 319.95 o 13 9 0 274.61 201.44 82.02 o 0 10 0 11996.31 10268.23 204.30 o 2 10 0 7218.46 6225.92 122.80 o 4 10 0 2505.38 2529.64 242.08 o 6 10 0 1322.13 1208.45 86.32 o 8 10 0 2419.03 2318.40 149.38 o 10 10 0 5717.12 5810.56 761.74 o 1 11 0 2109.88 1738.88 312.12 o 3 11 0 670.02 574.77 92.30 o 5 11 0 101.49 211.86 74.90 o 7 11 0 404.38 384.34 83.79 o 0 12 0 13070.31 9958.95 239.39 o 2 12 0 3202.39 2677.75 216.18 o -19 1 1 2041.34 2280.24 125.50 o -17 1 1 282.82 141.69 95.27 o -15 1 1 2059.70 2152.32 102.56 o -13 1 1 16147.72 17648.73 730.17 o -11 1 1 32797.34 30373.42 256.12 o -9 1 1 12024.75 12729.64 1263.32 o -7 1 1 155.03 214.45 58.97 o -5 1 1 9254.49 9567.52 1883.92 o -3 1 1 46244.29 34446.50 1184.65 o -1 1 1 51503.96 41476.40 15602.33 o 1 1 1 25430.93 20623.41 4373.32 o 3 1 1 430.17 686.24 96.21 o 5 1 1 8139.24 9359.74 629.37 o 7 1 1 47712.75 54464.46 877.52 o 9 1 1 32758.66 37953.89 216.99 o 11 1 1 5867.72 6956.98 84.00 o 13 1 1 165.62 172.19 68.01 o 15 1 1 1766.12 2073.78 96.89 o 17 1 1 7004.36 7538.64 158.96 o 19 1 1 6088.18 6084.51 166.79 o -20 2 1 119.03 201.60 110.65 o -18 2 1 6699.69 7036.11 180.55 o -16 2 1 12681.92 12695.02 211.05 o -14 2 1 1974.74 2049.22 102.02 o -12 2 1 4337.40 4243.64 114.97 o -10 2 1 266.59 598.87 60.72 o -8 2 1 39182.83 41178.17 6887.68 o -6 2 1 50217.06 51201.85 8331.01 o -4 2 1 3012.42 2443.99 263.27 o -2 2 1 34679.66 26345.57 6630.21 o 0 2 1 152.85 231.48 83.93 o 2 2 1 52026.55 33885.42 14908.87 o 4 2 1 68585.75 53285.22 13482.80 o 6 2 1 4973.33 5239.66 646.77 o 8 2 1 8951.33 10645.80 116.32 o 10 2 1 177.23 218.07 59.37 o 12 2 1 20264.95 23267.35 1169.40 o 14 2 1 16652.22 17971.23 203.76 o 16 2 1 1026.87 1126.49 102.56 o 18 2 1 1111.93 1091.14 116.59 o -19 3 1 1532.07 1421.74 130.35 o -17 3 1 8960.70 8313.47 197.82 o -15 3 1 849.45 707.63 92.30 o -13 3 1 2353.40 2566.55 301.19 o -11 3 1 309.70 286.08 64.23 o -9 3 1 5547.07 4528.09 113.35 o -7 3 1 51163.30 52706.72 9515.53 o -5 3 1 32084.11 31134.52 5136.81 o -3 3 1 4553.51 3677.05 90.01 o -1 3 1 10329.67 9868.24 2734.32 o 1 3 1 18507.41 21366.10 7608.40 o 3 3 1 81079.02 57623.80 21837.30 o 5 3 1 15889.56 16008.54 3399.44 o 7 3 1 83.72 113.35 45.34 o 9 3 1 4668.85 5155.30 100.40 o 11 3 1 27.77 58.98 47.40 o 13 3 1 15582.51 17548.86 201.87 o 15 3 1 5407.22 6117.43 146.01 o 17 3 1 38.87 108.49 89.06 o -18 4 1 2267.56 1938.30 138.18 o -16 4 1 2746.50 2979.51 133.59 o -14 4 1 1340.59 1281.13 100.67 o -12 4 1 9314.60 9823.95 1302.05 o -10 4 1 9743.40 7445.80 157.61 o -8 4 1 5843.56 4467.91 117.67 o -6 4 1 19337.12 19226.93 3606.31 o -4 4 1 15749.85 14206.84 2072.30 o -2 4 1 15606.21 13002.04 1203.95 o 0 4 1 16153.57 16015.30 4186.15 o 2 4 1 25595.30 29021.44 8448.01 o 4 4 1 9439.56 10152.46 2917.43 o 6 4 1 9885.31 11725.06 129.00 o 8 4 1 16336.43 18593.58 170.57 o 10 4 1 3090.75 3307.87 438.29 o 12 4 1 3198.62 3723.57 112.81 o 14 4 1 4010.18 4374.26 129.00 o 16 4 1 2207.31 2496.69 123.61 o 18 4 1 4148.96 4559.67 163.01 o -19 5 1 0.24 -18.62 118.48 o -17 5 1 796.46 692.79 113.89 o -15 5 1 707.24 642.05 104.71 o -13 5 1 1495.92 1145.92 103.90 o -11 5 1 5752.58 5891.62 827.60 o -9 5 1 69.37 102.29 60.72 o -7 5 1 4254.33 3072.89 104.17 o -5 5 1 969.53 886.83 62.34 o -3 5 1 4498.61 4231.67 242.62 o -1 5 1 7832.08 8025.90 593.88 o 1 5 1 297.59 326.15 74.08 o 3 5 1 5126.58 5280.77 1517.15 o 5 5 1 1239.21 1128.95 301.46 o 7 5 1 6383.04 6565.71 1270.20 o 9 5 1 5386.40 5405.36 954.17 o 11 5 1 582.82 575.66 80.16 o 13 5 1 2159.60 2460.79 111.73 o 15 5 1 145.48 290.12 93.65 o 17 5 1 1077.46 926.24 125.23 o -18 6 1 69.67 64.50 109.84 o -16 6 1 41.56 -21.86 104.98 o -14 6 1 4772.78 4096.82 155.45 o -12 6 1 19604.62 15051.36 255.31 o -10 6 1 12255.05 9142.82 191.35 o -8 6 1 155.15 136.80 90.95 o -6 6 1 1094.69 940.49 57.62 o -4 6 1 17714.57 15451.19 360.16 o -2 6 1 68111.27 61319.47 6372.47 o 0 6 1 34281.14 32119.44 7042.59 o 2 6 1 149.94 60.54 95.81 o 4 6 1 1907.57 1890.52 452.32 o 6 6 1 9738.97 9618.12 1975.14 o 8 6 1 30993.14 31098.21 6597.42 o 10 6 1 12147.15 13792.90 185.41 o 12 6 1 137.25 238.04 85.55 o 14 6 1 125.65 202.14 98.78 o 16 6 1 2555.72 2558.76 137.91 o -17 7 1 5346.51 3986.17 198.09 o -15 7 1 3921.64 3018.10 163.28 o -13 7 1 154.95 127.11 95.27 o -11 7 1 1259.12 976.71 101.21 o -9 7 1 3624.51 2968.71 125.77 o -7 7 1 21800.27 21379.14 2957.11 o -5 7 1 9881.20 8841.25 350.31 o -3 7 1 171.83 200.21 55.19 o -1 7 1 100.83 130.36 51.14 o 1 7 1 6424.06 6023.89 1367.90 o 3 7 1 26890.14 26662.99 6271.40 o 5 7 1 10322.62 10889.38 2463.76 o 7 7 1 928.90 1016.11 84.47 o 9 7 1 1521.21 1730.49 102.29 o 11 7 1 3371.18 3583.50 130.08 o 13 7 1 10590.32 11106.49 199.98 o 15 7 1 2865.93 2704.23 143.31 o -14 8 1 1.46 39.13 107.95 o -12 8 1 142.47 136.29 99.05 o -10 8 1 2776.22 2313.44 129.00 o -8 8 1 4206.87 3375.69 149.25 o -6 8 1 5431.73 4741.03 157.88 o -4 8 1 809.33 803.71 91.22 o 0 8 1 40.53 106.52 54.10 o 2 8 1 5998.60 6343.06 146.82 o 4 8 1 5501.85 6089.37 144.93 o 6 8 1 4325.04 4622.82 139.53 o 8 8 1 441.51 495.23 94.46 o 10 8 1 22.82 -2.43 95.27 o 12 8 1 730.47 948.64 111.73 o 14 8 1 3307.51 3387.03 154.37 o -13 9 1 1005.45 558.12 134.67 o -11 9 1 1206.45 843.65 124.42 o -9 9 1 5531.73 4956.94 178.39 o -7 9 1 10262.00 10279.30 226.16 o -5 9 1 10722.72 10294.95 210.24 o -3 9 1 419.00 426.95 91.22 o -1 9 1 8.97 76.92 79.62 o 1 9 1 9254.78 8696.43 176.23 o 3 9 1 13412.40 13758.09 209.97 o 5 9 1 8156.40 8743.12 176.23 o 7 9 1 2032.84 1933.17 124.69 o 9 9 1 797.32 905.46 114.70 o 11 9 1 4295.99 4347.54 164.36 o -12 10 1 3643.40 2767.65 186.49 o -10 10 1 1614.86 1609.85 141.96 o -8 10 1 1685.30 1613.90 138.18 o -6 10 1 4214.42 4103.03 159.50 o -4 10 1 833.94 794.54 111.19 o -2 10 1 8153.52 7729.71 184.87 o 0 10 1 2599.31 2454.58 127.65 o 2 10 1 3078.74 3249.93 129.54 o 4 10 1 4396.54 4145.40 149.25 o 6 10 1 858.10 821.79 113.89 o 8 10 1 6052.10 6216.75 180.55 o 10 10 1 1599.89 1811.72 147.90 o -9 11 1 720.79 459.61 134.67 o -7 11 1 407.12 427.22 123.07 o -5 11 1 431.21 481.20 114.70 o -3 11 1 10735.35 9495.56 221.03 o -1 11 1 14371.75 13112.53 235.34 o 1 11 1 1674.79 1483.82 125.77 o 3 11 1 521.44 634.76 112.81 o 5 11 1 87.68 -19.43 107.41 o 7 11 1 8569.98 7607.19 207.00 o -2 12 1 338.14 419.67 119.83 o 0 12 1 531.52 337.35 117.40 o -20 0 2 6.09 19.97 99.32 o -18 0 2 44.11 -44.26 93.11 o -16 0 2 7708.45 7804.20 176.77 o -14 0 2 29470.71 32752.55 1023.94 o -12 0 2 12001.77 11089.75 172.19 o -10 0 2 33.17 165.81 129.54 o -8 0 2 2019.36 2155.91 236.82 o -6 0 2 12283.05 11353.50 1953.68 o -4 0 2 316524.81 241637.55 47978.55 o -2 0 2 124813.36 103801.33 27635.73 o 0 0 2 2505.08 2764.57 32.74 o 2 0 2 2934.40 3166.73 137.10 o 4 0 2 3713.38 3754.29 106.33 o 6 0 2 64499.99 72729.23 1785.68 o 8 0 2 48839.98 55547.28 267.18 o 10 0 2 1241.92 1440.04 54.92 o 12 0 2 1676.79 1726.44 82.04 o 14 0 2 2281.69 2753.34 108.76 o 16 0 2 17849.30 17643.32 224.81 o 18 0 2 6252.42 5916.10 166.25 o -21 1 2 73.52 28.61 114.43 o -19 1 2 2550.51 2804.89 134.67 o -17 1 2 2811.70 3079.63 126.31 o -15 1 2 213.59 122.53 78.00 o -13 1 2 3461.71 3904.64 443.42 o -11 1 2 106.27 204.84 53.98 o -9 1 2 21658.87 23087.38 3507.94 o -7 1 2 7761.10 7649.36 1061.58 o -5 1 2 44.04 1.08 18.02 o -3 1 2 835.70 837.68 302.67 o -1 1 2 358.99 602.99 268.53 o 1 1 2 40420.23 38170.21 1835.74 o 3 1 2 12760.98 13410.54 895.47 o 5 1 2 6034.46 7394.65 408.47 o 7 1 2 6230.93 7230.70 101.21 o 9 1 2 1490.71 1874.61 76.38 o 11 1 2 13502.01 15070.58 125.11 o 13 1 2 2680.17 2989.22 104.71 o 15 1 2 93.63 21.05 89.06 o 17 1 2 716.19 793.19 105.25 o -20 2 2 1925.38 1773.40 137.10 o -18 2 2 1268.49 1356.97 119.83 o -16 2 2 2635.97 2584.40 120.64 o -14 2 2 3424.68 3603.98 296.20 o -12 2 2 4984.58 4864.10 124.15 o -10 2 2 9073.18 7622.57 142.77 o -8 2 2 8955.12 7990.45 858.63 o -6 2 2 10892.12 9599.38 81.05 o -4 2 2 5705.78 4437.98 1305.29 o -2 2 2 8195.24 6797.49 2686.55 o 0 2 2 12797.33 13886.51 4168.88 o 2 2 2 16119.46 16398.83 2532.99 o 4 2 2 13105.17 13567.20 1755.32 o 6 2 2 8239.34 9149.12 867.54 o 8 2 2 6760.10 7847.92 114.16 o 10 2 2 2982.77 3415.79 103.77 o 12 2 2 3773.74 4290.06 120.37 o 14 2 2 4511.37 4835.22 133.05 o 16 2 2 1349.75 1435.24 114.16 o -19 3 2 4552.64 4416.90 167.87 o -17 3 2 3349.59 3761.90 139.80 o -15 3 2 604.49 609.13 84.20 o -13 3 2 82.29 123.26 47.11 o -11 3 2 6379.94 5256.78 137.91 o -9 3 2 32347.99 26638.24 256.66 o -7 3 2 24891.11 22056.66 1188.16 o -5 3 2 983.92 820.23 78.54 o -3 3 2 390.75 433.49 98.24 o -1 3 2 13035.35 13095.86 4213.41 o 1 3 2 57918.20 65873.98 17364.26 o 3 3 2 32971.43 33841.25 7273.21 o 5 3 2 1087.85 1039.67 160.04 o 7 3 2 56.97 40.75 54.25 o 9 3 2 3968.36 4419.94 406.85 o 11 3 2 13112.19 14667.59 181.09 o 13 3 2 9292.34 10104.41 168.95 o 15 3 2 537.87 507.65 102.29 o 17 3 2 162.28 141.96 106.87 o -20 4 2 993.56 751.35 133.59 o -18 4 2 4588.93 4705.68 171.38 o -16 4 2 1641.59 1616.87 115.78 o -14 4 2 3323.21 3000.02 129.54 o -12 4 2 1671.85 1859.48 247.75 o -10 4 2 8554.08 6283.68 152.48 o -8 4 2 15632.12 12000.61 175.15 o -6 4 2 238.30 204.01 31.29 o -4 4 2 10844.28 9551.13 374.73 o -2 4 2 3517.60 3319.18 964.70 o 0 4 2 10602.30 10930.65 3475.69 o 2 4 2 29466.85 30713.11 8347.61 o 4 4 2 626.55 755.67 60.99 o 6 4 2 14195.07 16012.96 161.12 o 8 4 2 462.56 557.16 79.48 o 10 4 2 12600.63 13858.21 174.61 o 12 4 2 9906.63 11017.16 174.07 o 14 4 2 215.85 281.49 95.27 o 16 4 2 2929.01 3005.42 141.96 o -19 5 2 18.45 154.91 111.19 o -17 5 2 2365.17 2045.71 145.74 o -15 5 2 16084.33 15457.27 254.77 o -13 5 2 16520.75 14024.19 242.08 o -11 5 2 5582.49 5711.01 773.62 o -9 5 2 583.07 585.11 73.95 o -7 5 2 153.64 111.46 55.60 o -5 5 2 35512.74 30972.29 243.97 o -3 5 2 58675.84 49535.72 11482.17 o -1 5 2 10025.38 10508.12 1492.59 o 1 5 2 2608.41 2843.85 955.12 o 3 5 2 920.71 919.78 212.80 o 5 5 2 24289.62 24643.42 6240.50 o 7 5 2 42763.17 42838.97 8149.79 o 9 5 2 16819.30 17686.23 197.28 o 11 5 2 84.52 80.16 80.16 o 13 5 2 222.88 323.32 93.38 o 15 5 2 6164.33 6378.95 173.26 o -18 6 2 616.53 454.48 126.04 o -16 6 2 605.74 463.12 112.00 o -14 6 2 83.70 -96.89 96.89 o -12 6 2 722.52 632.34 94.19 o -10 6 2 2642.37 2129.92 109.03 o -8 6 2 1948.93 1681.12 64.95 o -6 6 2 1286.17 1132.81 56.15 o -4 6 2 139.91 260.51 99.05 o -2 6 2 252.83 188.06 51.19 o 0 6 2 2593.15 2595.82 880.09 o 2 6 2 3722.34 3710.34 1067.12 o 4 6 2 3109.53 3204.49 855.12 o 6 6 2 94.80 37.48 68.69 o 8 6 2 358.49 503.60 79.62 o 10 6 2 1371.71 1411.76 98.24 o 12 6 2 2315.62 2644.31 124.15 o 14 6 2 1685.87 1571.53 123.61 o -17 7 2 347.90 225.08 122.26 o -15 7 2 3583.43 2953.06 158.15 o -13 7 2 6377.30 5525.04 172.73 o -11 7 2 1957.74 1739.93 110.11 o -9 7 2 200.88 171.65 77.19 o -7 7 2 224.73 240.49 120.77 o -5 7 2 11689.13 11434.88 138.86 o -3 7 2 23905.43 24338.41 1967.98 o -1 7 2 2002.62 1983.77 563.79 o 1 7 2 36.79 97.12 73.68 o 3 7 2 975.62 1047.76 249.10 o 5 7 2 9013.33 10587.50 173.80 o 7 7 2 12991.60 14370.72 195.67 o 9 7 2 1935.67 2193.88 113.62 o 11 7 2 20.96 2.43 98.78 o 13 7 2 268.48 235.88 110.92 o -16 8 2 1525.47 1308.12 144.39 o -14 8 2 66.43 68.55 107.68 o -12 8 2 161.47 54.25 98.78 o -10 8 2 12058.65 11200.95 220.76 o -8 8 2 22661.05 18904.75 281.76 o -6 8 2 2307.47 2526.91 119.83 o -4 8 2 938.85 916.79 95.54 o -2 8 2 26.29 111.46 78.00 o 0 8 2 17105.41 18374.70 223.46 o 2 8 2 33341.64 35358.43 299.84 o 4 8 2 3980.10 4382.09 132.24 o 6 8 2 782.47 926.51 108.76 o 8 8 2 104.95 164.90 101.48 o 10 8 2 9994.22 10537.03 201.33 o 12 8 2 12102.53 12451.31 228.86 o -13 9 2 1970.28 1799.04 144.12 o 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