data_2240358 _cell_angle_alpha 90.000 _cell_angle_beta 118.734 _cell_angle_gamma 90.000 _cell_length_a 20.0623 _cell_length_b 9.4284 _cell_length_c 10.5882 _exptl_crystal_F_000 916.00 _reflns_d_resolution_high 0.5643 _[local]_cod_data_source_file im2458Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' boudraa_h16c_0m in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.40 _shelx_f_squared_multiplier 1.000 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' 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 2 0 0 20.18 0.58 4.11 o 4 0 0 20459.41 21087.31 211.25 o 6 0 0 29933.11 37339.28 424.44 o 8 0 0 5440.45 4789.12 65.53 o 10 0 0 6.61 48.92 18.88 o 12 0 0 9253.72 8936.91 229.96 o 14 0 0 2927.92 2517.07 78.19 o 16 0 0 6403.14 6198.08 122.03 o 18 0 0 366.74 360.89 51.08 o 20 0 0 4071.41 4034.52 120.71 o 22 0 0 21.77 41.37 49.82 o 24 0 0 80.46 108.42 57.59 o 26 0 0 380.28 499.10 124.08 o 28 0 0 58.14 38.27 99.65 o 30 0 0 1568.41 1560.24 130.40 o 1 1 0 18492.65 11317.19 4134.30 o 3 1 0 33005.06 34210.12 539.17 o 5 1 0 3095.66 2854.98 34.88 o 7 1 0 1948.11 1293.90 30.63 o 9 1 0 122.36 30.05 13.26 o 11 1 0 14517.48 14549.82 221.60 o 13 1 0 162.25 234.26 21.79 o 15 1 0 9293.30 9067.41 144.24 o 17 1 0 20.98 3.31 21.86 o 19 1 0 7536.24 7322.58 149.42 o 21 1 0 28.92 13.48 31.77 o 23 1 0 1627.91 1680.51 80.10 o 25 1 0 86.61 75.99 39.03 o 27 1 0 1198.93 1181.90 101.46 o 29 1 0 269.13 324.03 56.42 o 31 1 0 632.78 670.35 127.33 o 0 2 0 68349.46 69852.58 509.46 o 2 2 0 10481.28 13963.05 228.53 o 4 2 0 21526.43 21642.79 232.42 o 6 2 0 1612.21 2632.53 41.43 o 8 2 0 53589.82 56960.34 604.61 o 10 2 0 6147.27 6321.54 64.70 o 12 2 0 11656.40 11602.31 158.56 o 14 2 0 1724.59 2016.83 48.68 o 16 2 0 250.43 235.80 26.07 o 18 2 0 9.28 -7.51 22.80 o 20 2 0 3841.77 3766.55 130.89 o 22 2 0 2573.00 2662.19 89.80 o 24 2 0 743.36 828.67 58.37 o 26 2 0 201.41 240.58 52.20 o 28 2 0 48.23 15.28 46.24 o 30 2 0 418.08 513.67 80.62 o 3 3 0 457.25 890.91 28.06 o 5 3 0 4091.95 4038.29 84.07 o 7 3 0 37988.11 39367.13 542.99 o 9 3 0 10532.25 9823.66 89.22 o 11 3 0 10821.66 11224.82 223.36 o 13 3 0 43.58 80.96 16.66 o 15 3 0 1127.50 1107.60 46.28 o 17 3 0 792.26 860.98 49.76 o 19 3 0 4879.14 4831.97 103.05 o 21 3 0 167.77 205.34 38.14 o 23 3 0 2061.82 2088.07 80.29 o 25 3 0 32.20 -12.13 40.09 o 27 3 0 759.45 716.96 78.92 o 29 3 0 4.33 -31.00 51.49 o 0 4 0 11232.39 11121.99 436.91 o 2 4 0 1289.66 1197.22 36.96 o 4 4 0 9115.37 8865.72 118.68 o 6 4 0 7765.12 9699.72 221.97 o 8 4 0 15365.35 15918.49 330.18 o 10 4 0 593.55 502.25 28.90 o 12 4 0 18145.22 18153.39 347.69 o 14 4 0 150.66 225.44 22.01 o 16 4 0 1935.52 1859.68 64.58 o 18 4 0 435.33 427.20 41.31 o 20 4 0 357.95 393.11 42.53 o 22 4 0 688.98 710.15 53.92 o 24 4 0 20.12 36.76 42.36 o 26 4 0 12.55 20.26 41.41 o 28 4 0 69.82 49.47 54.89 o 30 4 0 721.45 745.28 153.06 o 1 5 0 18414.99 20224.47 635.19 o 3 5 0 4578.64 4207.78 88.27 o 5 5 0 1475.07 1904.54 40.55 o 7 5 0 816.74 648.28 34.10 o 9 5 0 277.04 408.51 28.29 o 11 5 0 1535.16 1479.17 50.01 o 13 5 0 1542.11 1385.23 49.94 o 15 5 0 5731.44 5726.87 105.17 o 17 5 0 1059.15 938.18 53.87 o 19 5 0 1301.64 1308.09 65.11 o 21 5 0 370.83 353.41 44.53 o 23 5 0 11.02 29.60 42.90 o 25 5 0 216.30 199.68 48.54 o 27 5 0 917.04 837.78 82.93 o 29 5 0 262.64 236.96 108.35 o 0 6 0 20427.75 22109.44 1182.55 o 2 6 0 2786.65 2849.21 99.63 o 4 6 0 2819.99 2711.71 52.55 o 6 6 0 2866.65 3371.23 77.73 o 8 6 0 1166.88 977.83 39.68 o 10 6 0 135.11 143.26 23.90 o 12 6 0 4868.18 4782.25 91.09 o 14 6 0 8.21 5.80 24.21 o 16 6 0 261.09 231.72 35.66 o 18 6 0 221.48 242.55 38.03 o 20 6 0 633.06 613.42 51.29 o 22 6 0 315.56 300.89 50.00 o 24 6 0 5.07 50.69 42.09 o 26 6 0 35.10 77.72 52.00 o 28 6 0 116.72 173.18 101.00 o 1 7 0 72.08 43.12 15.50 o 3 7 0 1287.42 1250.79 32.49 o 5 7 0 160.01 162.88 20.81 o 7 7 0 3125.35 2957.61 93.96 o 9 7 0 1693.54 1659.47 51.02 o 11 7 0 363.75 352.16 32.61 o 13 7 0 771.85 796.08 48.22 o 15 7 0 428.76 417.26 41.34 o 17 7 0 39.78 67.60 29.89 o 19 7 0 360.33 406.54 42.41 o 21 7 0 603.16 584.83 59.19 o 23 7 0 975.45 980.73 72.52 o 25 7 0 76.00 89.45 47.19 o 27 7 0 24.70 42.21 94.18 o 0 8 0 795.11 854.31 49.10 o 2 8 0 1095.55 1169.52 61.47 o 4 8 0 145.42 118.60 20.98 o 6 8 0 1020.53 1057.07 40.65 o 8 8 0 2454.91 2397.04 69.36 o 10 8 0 1090.32 1034.99 48.46 o 12 8 0 5.40 14.96 24.42 o 14 8 0 376.06 354.56 37.41 o 16 8 0 841.64 867.30 52.61 o 18 8 0 26.21 22.14 36.79 o 20 8 0 1671.97 1609.86 84.63 o 22 8 0 474.09 460.15 57.78 o 24 8 0 221.83 204.73 59.78 o 26 8 0 26.84 0.44 91.03 o 1 9 0 31.73 27.16 22.05 o 3 9 0 5.11 10.80 20.49 o 5 9 0 12.46 18.50 19.76 o 7 9 0 174.64 164.44 27.95 o 9 9 0 261.61 284.56 32.73 o 11 9 0 82.04 71.84 27.24 o 13 9 0 79.31 49.23 28.81 o 15 9 0 10.88 -1.92 28.16 o 17 9 0 260.90 274.14 47.34 o 19 9 0 7.25 -14.96 37.97 o 21 9 0 34.38 92.40 43.55 o 23 9 0 186.14 133.78 58.07 o 25 9 0 0.10 62.36 91.35 o 0 10 0 1381.73 1200.94 94.80 o 2 10 0 570.42 607.34 43.76 o 4 10 0 846.26 867.54 44.54 o 6 10 0 745.94 719.88 43.47 o 8 10 0 1152.29 1202.71 54.26 o 10 10 0 266.24 221.09 33.10 o 12 10 0 41.83 31.93 27.87 o 14 10 0 822.27 746.63 59.68 o 16 10 0 339.24 281.81 47.73 o 18 10 0 4.42 -36.92 36.92 o 20 10 0 30.39 45.64 51.48 o 22 10 0 469.68 402.21 69.42 o 24 10 0 106.36 137.19 99.32 o 1 11 0 234.40 245.08 32.17 o 3 11 0 480.61 496.18 43.76 o 5 11 0 2.34 -5.12 27.06 o 7 11 0 1164.31 1143.67 61.72 o 9 11 0 21.60 6.82 29.59 o 11 11 0 66.68 90.18 44.78 o 13 11 0 637.46 605.60 56.47 o 15 11 0 27.67 41.74 38.15 o 17 11 0 5.09 -26.14 47.64 o 19 11 0 164.70 189.28 60.13 o 21 11 0 4.10 2.16 54.10 o 23 11 0 671.06 370.51 222.17 o 0 12 0 2269.38 2487.79 97.07 o 2 12 0 97.26 93.45 29.19 o 4 12 0 760.04 768.31 61.05 o 6 12 0 157.55 120.68 52.32 o 8 12 0 0.40 -38.70 45.25 o 10 12 0 407.77 278.37 64.02 o 12 12 0 228.82 253.63 56.52 o 14 12 0 597.72 598.78 71.52 o 16 12 0 376.29 397.40 68.89 o 18 12 0 42.69 29.50 54.15 o 20 12 0 0.24 -14.58 58.42 o 1 13 0 302.18 229.50 58.82 o 3 13 0 472.75 503.93 72.13 o 5 13 0 120.76 105.78 53.96 o 7 13 0 0.46 18.56 53.29 o 9 13 0 307.53 300.68 67.83 o 11 13 0 734.43 665.60 85.55 o 13 13 0 73.51 73.25 61.17 o 15 13 0 1536.45 1502.32 118.00 o 17 13 0 5.81 -2.71 59.66 o 19 13 0 120.19 154.48 83.95 o 0 14 0 419.60 411.41 121.31 o 2 14 0 267.87 196.81 75.73 o 4 14 0 786.98 852.26 108.27 o 6 14 0 8.61 -49.79 51.95 o 8 14 0 637.96 685.29 87.82 o 10 14 0 13.54 61.15 73.65 o 12 14 0 303.15 352.94 76.59 o 14 14 0 64.81 111.01 64.56 o 16 14 0 154.70 268.96 117.15 o 1 15 0 42.15 68.01 70.31 o 3 15 0 6.51 24.20 70.52 o 5 15 0 411.08 408.07 93.55 o 7 15 0 1022.76 1173.65 128.00 o 9 15 0 87.20 91.26 74.86 o 11 15 0 366.24 456.66 97.27 o 13 15 0 144.66 -9.50 82.57 o 0 16 0 118.21 167.41 114.38 o 2 16 0 18.69 -40.19 68.27 o 4 16 0 759.90 989.31 121.84 o 6 16 0 15.71 33.09 85.09 o -31 1 1 84.14 103.98 228.06 o -29 1 1 36.80 97.50 63.47 o -27 1 1 607.59 534.84 57.29 o -25 1 1 445.47 379.77 51.41 o -23 1 1 41.37 60.72 36.81 o -21 1 1 20.39 11.79 31.61 o -19 1 1 2498.11 2365.72 65.90 o -17 1 1 1919.29 2020.73 57.53 o -15 1 1 3564.95 3736.99 61.50 o -13 1 1 864.57 886.84 35.21 o -11 1 1 1160.64 1342.26 40.91 o -9 1 1 722.10 734.66 23.50 o -7 1 1 2356.76 3061.15 33.90 o -5 1 1 5554.33 5140.53 733.85 o -3 1 1 4803.50 5801.38 214.42 o -1 1 1 34.39 71.93 7.06 o 1 1 1 2614.69 3037.15 53.96 o 3 1 1 7431.89 9226.43 74.53 o 5 1 1 536.76 769.06 19.45 o 7 1 1 1169.11 1319.69 24.70 o 9 1 1 7911.08 8587.60 96.12 o 11 1 1 5810.86 6116.06 72.52 o 13 1 1 593.09 622.73 31.34 o 15 1 1 877.09 876.91 39.41 o 17 1 1 602.68 622.74 39.00 o 19 1 1 1371.86 1408.51 56.48 o 21 1 1 691.35 630.59 47.11 o 23 1 1 55.33 79.84 39.47 o 25 1 1 285.65 249.68 53.95 o 27 1 1 438.09 396.80 58.13 o 29 1 1 150.38 81.45 52.76 o -30 2 1 99.39 51.66 71.18 o -28 2 1 36.93 52.56 44.10 o -26 2 1 6.35 -4.50 37.55 o -24 2 1 802.23 683.43 59.89 o -22 2 1 76.05 103.06 37.45 o -20 2 1 427.43 426.39 41.96 o -18 2 1 3550.29 3533.45 73.79 o -16 2 1 35.84 30.20 18.99 o -14 2 1 4525.70 4739.68 65.74 o -12 2 1 4.00 14.62 11.83 o -10 2 1 536.43 701.64 24.53 o -8 2 1 2.31 -3.80 11.17 o -6 2 1 710.83 1069.67 24.79 o -4 2 1 5529.75 5893.99 645.72 o -2 2 1 835.19 809.02 16.29 o 0 2 1 1599.47 1809.74 33.94 o 2 2 1 904.19 1125.39 18.20 o 4 2 1 220.62 422.15 19.68 o 6 2 1 5569.37 6145.16 99.12 o 8 2 1 829.05 751.06 25.23 o 10 2 1 750.24 836.42 27.39 o 12 2 1 10765.17 10863.81 167.42 o 14 2 1 1.69 -17.69 17.69 o 16 2 1 96.36 87.59 25.76 o 18 2 1 2276.60 2321.13 68.69 o 20 2 1 153.77 137.90 33.78 o 22 2 1 195.58 195.65 45.09 o 24 2 1 151.56 121.86 52.63 o 26 2 1 587.00 619.06 68.37 o 28 2 1 178.85 192.70 57.76 o -31 3 1 2.44 39.17 267.57 o -29 3 1 278.31 385.26 94.00 o -27 3 1 22.75 22.23 43.59 o -25 3 1 452.33 531.94 52.42 o -23 3 1 741.11 734.70 60.59 o -21 3 1 379.79 373.79 46.16 o -19 3 1 353.89 353.91 41.08 o -17 3 1 483.45 516.86 39.89 o -15 3 1 3930.42 3959.42 99.67 o -13 3 1 18.62 46.47 15.20 o -11 3 1 5788.62 5960.56 100.75 o -9 3 1 3834.90 3889.93 57.58 o -7 3 1 2511.13 2052.25 39.57 o -5 3 1 225.54 274.03 15.94 o -3 3 1 85.27 178.00 13.16 o -1 3 1 7202.51 8957.86 191.55 o 1 3 1 19824.22 21637.41 371.67 o 3 3 1 14.66 7.30 9.07 o 5 3 1 16124.95 17149.78 231.19 o 7 3 1 848.70 646.02 28.12 o 9 3 1 2653.05 2655.73 52.67 o 11 3 1 11.73 9.66 13.52 o 13 3 1 1377.85 1393.03 41.19 o 15 3 1 1069.72 989.83 49.14 o 17 3 1 355.36 393.84 34.96 o 19 3 1 996.89 953.58 51.31 o 21 3 1 78.21 97.19 40.31 o 23 3 1 425.75 437.55 52.34 o 25 3 1 11.15 44.93 44.74 o 27 3 1 50.58 99.78 57.61 o 29 3 1 36.53 2.63 66.38 o -30 4 1 326.92 292.49 106.77 o -28 4 1 9.35 33.99 54.58 o -26 4 1 2081.95 2237.23 89.10 o -24 4 1 325.71 315.37 46.02 o -22 4 1 1962.80 1858.09 76.18 o -20 4 1 361.66 363.09 45.56 o -18 4 1 11.28 7.73 27.52 o -16 4 1 2242.11 2217.49 64.72 o -14 4 1 2107.42 2059.20 41.85 o -12 4 1 2304.62 2199.90 57.76 o -10 4 1 14039.38 14826.60 382.02 o -8 4 1 3577.31 3388.51 68.25 o -6 4 1 39.93 13.62 13.48 o -4 4 1 1808.56 1622.00 46.22 o -2 4 1 1678.71 2227.47 66.23 o 0 4 1 5235.59 5300.63 99.66 o 2 4 1 2289.51 2322.98 56.97 o 4 4 1 23309.13 23935.62 466.27 o 6 4 1 1666.04 1584.44 42.92 o 8 4 1 1877.55 1750.99 41.52 o 10 4 1 2438.40 2644.74 57.67 o 12 4 1 327.37 211.50 21.27 o 14 4 1 1122.76 1157.21 38.50 o 16 4 1 3875.59 3899.98 75.57 o 18 4 1 201.66 209.73 32.20 o 20 4 1 5268.12 4969.70 120.83 o 22 4 1 172.26 209.50 44.33 o 24 4 1 162.74 189.04 58.43 o 26 4 1 262.63 195.50 61.16 o 28 4 1 15.21 -53.97 53.97 o -29 5 1 122.63 163.10 78.58 o -27 5 1 493.04 518.56 77.80 o -25 5 1 345.71 412.29 49.39 o -23 5 1 693.85 688.85 55.22 o -21 5 1 145.03 173.40 38.06 o -19 5 1 1354.44 1338.83 64.88 o -17 5 1 161.17 182.08 32.18 o -15 5 1 1793.10 1606.84 51.29 o -13 5 1 222.02 248.79 27.11 o -11 5 1 3735.04 3414.23 119.60 o -9 5 1 181.59 256.43 23.54 o -7 5 1 21389.15 21001.53 423.82 o -5 5 1 5.54 4.59 13.00 o -3 5 1 17494.36 18397.94 599.82 o -1 5 1 343.92 208.69 16.04 o 1 5 1 11011.46 10969.56 207.95 o 3 5 1 101.14 201.83 13.56 o 5 5 1 2934.43 2815.69 55.96 o 7 5 1 238.90 182.78 21.02 o 9 5 1 152.77 116.82 20.54 o 11 5 1 158.64 100.34 21.78 o 13 5 1 990.48 984.71 42.91 o 15 5 1 1101.62 991.60 47.91 o 17 5 1 830.53 857.00 50.65 o 19 5 1 2397.33 2389.36 86.45 o 21 5 1 15.06 -18.47 35.87 o 23 5 1 452.04 418.08 53.59 o 25 5 1 67.62 35.24 52.29 o 27 5 1 600.46 683.92 86.33 o -28 6 1 342.66 241.74 63.92 o -26 6 1 372.07 403.90 67.96 o -24 6 1 197.29 91.81 46.06 o -22 6 1 2562.68 2643.27 87.75 o -20 6 1 72.30 44.40 32.38 o -18 6 1 5040.21 4911.79 103.55 o -16 6 1 666.36 673.75 41.38 o -14 6 1 891.86 916.74 50.63 o -12 6 1 548.02 512.23 33.58 o -10 6 1 280.48 246.84 25.41 o -8 6 1 4.93 13.71 16.61 o -6 6 1 5157.89 5003.58 65.06 o -4 6 1 14748.11 15110.75 419.75 o -2 6 1 9818.01 10012.73 448.39 o 0 6 1 12373.14 12522.69 374.98 o 2 6 1 558.59 723.45 24.49 o 4 6 1 1501.04 1451.96 43.89 o 6 6 1 6906.39 7468.38 187.09 o 8 6 1 7044.16 6521.12 126.94 o 10 6 1 555.69 502.33 31.73 o 12 6 1 9802.24 9675.37 196.70 o 14 6 1 386.38 371.33 32.62 o 16 6 1 3339.17 3353.50 74.02 o 18 6 1 604.78 547.59 52.99 o 20 6 1 206.46 236.85 46.24 o 22 6 1 7.42 6.75 39.06 o 24 6 1 1439.32 1520.93 105.90 o 26 6 1 12.08 -5.21 54.43 o 28 6 1 508.42 616.94 303.27 o -29 7 1 141.56 79.60 98.60 o -27 7 1 187.20 231.57 64.80 o -25 7 1 50.52 18.98 50.64 o -23 7 1 23.50 -35.17 39.50 o -21 7 1 248.49 217.65 40.82 o -19 7 1 2838.45 2870.07 105.15 o -17 7 1 1040.07 1064.15 60.74 o -15 7 1 4333.35 4220.07 113.61 o -13 7 1 97.96 85.61 28.08 o -11 7 1 3192.17 2878.78 69.44 o -9 7 1 3388.32 3546.12 65.67 o -7 7 1 11205.40 10770.67 227.53 o -5 7 1 25.84 39.78 16.79 o -3 7 1 19523.60 20270.05 709.80 o -1 7 1 449.40 418.81 35.15 o 1 7 1 3308.58 2980.20 53.29 o 3 7 1 37.39 76.90 14.02 o 5 7 1 1290.55 1285.63 49.06 o 7 7 1 442.62 377.28 29.64 o 9 7 1 3390.23 3470.80 71.13 o 11 7 1 2340.50 2153.84 70.19 o 13 7 1 4502.42 4340.06 123.69 o 15 7 1 479.99 516.01 36.98 o 17 7 1 17.09 17.10 34.70 o 19 7 1 359.90 432.47 52.90 o 21 7 1 135.53 128.39 43.66 o 23 7 1 983.74 1042.36 90.16 o 25 7 1 1.84 9.63 53.79 o 27 7 1 1779.49 1780.46 364.62 o -28 8 1 79.55 77.77 95.75 o -26 8 1 1350.42 1366.35 103.29 o -24 8 1 67.99 27.18 52.50 o -22 8 1 1763.27 1901.22 90.36 o -20 8 1 289.43 251.33 40.42 o -18 8 1 1103.20 1223.19 66.10 o -16 8 1 41.20 27.75 26.96 o -14 8 1 3297.05 3228.06 81.33 o -12 8 1 2308.20 2265.33 68.55 o -10 8 1 3871.93 3616.40 103.08 o -8 8 1 1750.83 1692.86 52.18 o -6 8 1 501.58 408.20 31.90 o -4 8 1 126.28 145.37 21.12 o -2 8 1 4.93 9.53 15.88 o 0 8 1 3395.22 3230.95 96.13 o 2 8 1 704.11 689.47 28.57 o 4 8 1 10399.66 10215.83 192.90 o 6 8 1 232.37 242.16 27.28 o 8 8 1 10799.58 10513.25 140.97 o 10 8 1 126.34 125.70 26.17 o 12 8 1 3015.95 3098.02 68.45 o 14 8 1 562.33 494.69 48.63 o 16 8 1 1437.76 1485.78 78.02 o 18 8 1 2.95 -18.22 36.82 o 20 8 1 1424.18 1490.61 84.59 o 22 8 1 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