data_3 _shelx_title ' mo_18ago20b_GS78_0ma in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 185.25 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7828 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.3864 _cell_length_b 13.6816 _cell_length_c 8.0982 _cell_angle_alpha 90.000 _cell_angle_beta 96.398 _cell_angle_gamma 90.000 _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 3 0 0 264.23 263.73 12.73 o 4 0 0 11096.61 11151.85 98.32 o 5 0 0 13755.95 13773.04 101.38 o 6 0 0 3117.88 2818.68 31.29 o 7 0 0 24908.96 25093.57 179.21 o 8 0 0 12306.42 12234.87 105.28 o 9 0 0 5851.96 5843.92 52.32 o 10 0 0 1677.99 1543.17 29.66 o 11 0 0 1297.34 1239.87 33.70 o 12 0 0 0.70 0.00 32.22 o 13 0 0 1058.94 1136.84 78.23 o 14 0 0 496.99 510.21 40.97 o 15 0 0 153.85 178.31 64.17 o 2 1 0 1342.09 1284.40 16.39 o 3 1 0 1806.53 1904.27 16.09 o 4 1 0 462.78 469.55 11.17 o 5 1 0 407.73 423.92 11.83 o 6 1 0 3468.83 3500.14 29.58 o 7 1 0 142.17 111.33 9.74 o 8 1 0 1162.38 1128.95 21.14 o 9 1 0 110.87 102.30 13.54 o 10 1 0 3.96 0.00 13.64 o 11 1 0 56.49 55.21 14.88 o 12 1 0 2.31 0.00 15.71 o 13 1 0 156.71 163.19 19.98 o 14 1 0 12.73 34.76 30.73 o 15 1 0 29.26 111.90 44.31 o 0 2 0 7628.43 7657.18 70.88 o 1 2 0 895.38 954.27 8.94 o 2 2 0 746.27 663.45 7.69 o 3 2 0 7686.34 7914.53 52.11 o 4 2 0 10692.78 10492.76 58.13 o 5 2 0 316.46 343.96 16.11 o 6 2 0 2668.61 2622.65 25.74 o 7 2 0 78.23 74.94 13.48 o 8 2 0 296.69 318.31 18.33 o 9 2 0 1128.47 1093.46 23.43 o 10 2 0 40.05 29.48 14.60 o 11 2 0 573.32 611.40 21.09 o 12 2 0 2.45 30.37 17.54 o 13 2 0 121.95 132.78 18.57 o 14 2 0 14.28 31.59 24.18 o 15 2 0 127.44 148.62 39.25 o 1 3 0 4577.57 4516.14 24.18 o 2 3 0 12898.84 12675.58 71.89 o 3 3 0 22599.84 20787.70 111.22 o 4 3 0 4685.16 5010.37 33.73 o 5 3 0 14203.08 13757.62 77.77 o 6 3 0 172.67 173.66 10.13 o 7 3 0 1138.79 1085.29 22.04 o 8 3 0 116.02 89.40 14.39 o 9 3 0 2.71 0.00 16.96 o 10 3 0 3622.89 3717.17 39.57 o 11 3 0 22.63 34.27 17.20 o 12 3 0 1760.70 1817.15 35.56 o 13 3 0 287.11 309.56 20.55 o 14 3 0 80.93 77.50 29.48 o 15 3 0 0.23 47.12 31.02 o 0 4 0 21376.95 20324.65 141.08 o 1 4 0 1371.50 1328.43 9.92 o 2 4 0 5848.05 6176.65 36.26 o 3 4 0 12.94 6.21 5.84 o 4 4 0 2098.23 2348.04 18.26 o 5 4 0 2007.60 1945.27 21.23 o 6 4 0 32.79 19.06 9.65 o 7 4 0 4271.84 4450.57 32.28 o 8 4 0 2087.31 2043.49 28.94 o 9 4 0 1410.78 1432.42 31.10 o 10 4 0 434.21 460.75 22.62 o 11 4 0 142.99 123.58 19.90 o 12 4 0 4.28 13.30 16.24 o 13 4 0 79.21 79.60 18.13 o 14 4 0 27.82 28.60 29.72 o 15 4 0 191.16 197.88 34.27 o 1 5 0 6779.66 6858.14 34.02 o 2 5 0 862.13 911.41 11.71 o 3 5 0 3.50 3.13 6.45 o 4 5 0 206.35 274.31 10.73 o 5 5 0 22.03 0.00 10.63 o 6 5 0 2215.36 2085.71 25.50 o 7 5 0 540.55 495.57 16.30 o 8 5 0 406.15 412.86 15.10 o 9 5 0 597.80 555.60 19.06 o 10 5 0 72.14 58.74 17.23 o 11 5 0 135.26 92.67 23.06 o 12 5 0 107.39 43.87 21.75 o 13 5 0 107.17 88.78 22.34 o 14 5 0 41.37 59.45 23.96 o 15 5 0 0.53 60.28 39.90 o 0 6 0 286.14 249.55 11.19 o 1 6 0 4699.36 4783.14 25.77 o 2 6 0 46.66 34.26 6.94 o 3 6 0 6075.94 6339.40 37.37 o 4 6 0 7951.58 7905.73 44.53 o 5 6 0 16.51 0.00 9.27 o 6 6 0 3306.31 3531.24 32.76 o 7 6 0 885.01 866.20 24.02 o 8 6 0 611.69 574.71 18.22 o 9 6 0 79.61 63.52 15.62 o 10 6 0 228.60 226.42 19.39 o 11 6 0 595.57 602.08 26.59 o 12 6 0 27.03 21.53 22.39 o 13 6 0 116.01 152.41 25.21 o 14 6 0 8.29 75.99 27.04 o 1 7 0 14046.55 14442.96 69.03 o 2 7 0 6591.10 6702.43 38.42 o 3 7 0 21942.62 21952.94 120.08 o 4 7 0 4818.66 4993.19 28.83 o 5 7 0 10854.86 10745.48 61.65 o 6 7 0 1926.42 1946.83 24.25 o 7 7 0 2303.77 2322.35 30.80 o 8 7 0 2332.45 2295.93 33.55 o 9 7 0 302.76 283.46 18.65 o 10 7 0 1905.42 1979.47 36.61 o 11 7 0 14.67 12.29 20.40 o 12 7 0 1062.06 1082.40 42.33 o 13 7 0 4.86 50.38 24.79 o 14 7 0 137.25 150.38 31.61 o 0 8 0 2493.68 2564.58 28.71 o 1 8 0 1407.28 1534.24 14.11 o 2 8 0 155.87 147.63 8.22 o 3 8 0 564.49 597.27 16.55 o 4 8 0 672.91 620.85 15.89 o 5 8 0 562.22 526.96 12.98 o 6 8 0 482.59 527.71 14.76 o 7 8 0 1503.81 1435.64 25.93 o 8 8 0 1.98 0.00 17.22 o 9 8 0 89.98 64.52 16.87 o 10 8 0 66.39 51.22 18.55 o 11 8 0 43.81 49.72 21.67 o 12 8 0 102.84 99.93 23.78 o 13 8 0 0.02 46.94 27.53 o 1 9 0 17653.82 17402.15 83.69 o 2 9 0 2720.77 2612.77 21.57 o 3 9 0 1534.87 1573.58 22.26 o 4 9 0 245.69 192.87 12.02 o 5 9 0 71.10 57.32 11.29 o 6 9 0 7414.08 7315.41 45.69 o 7 9 0 1752.05 1721.85 25.49 o 8 9 0 2448.14 2487.11 35.20 o 9 9 0 1285.47 1337.35 32.33 o 10 9 0 414.62 461.63 20.95 o 11 9 0 18.76 0.00 22.35 o 12 9 0 81.60 64.28 24.77 o 13 9 0 96.67 111.66 25.78 o 0 10 0 6197.54 6022.29 53.88 o 1 10 0 2.31 0.00 9.81 o 2 10 0 4187.71 4069.42 28.82 o 3 10 0 186.04 187.80 12.08 o 4 10 0 505.80 500.37 14.24 o 5 10 0 452.48 433.55 14.28 o 6 10 0 834.35 787.27 20.28 o 7 10 0 883.15 881.61 22.45 o 8 10 0 654.51 689.47 22.80 o 9 10 0 443.96 468.91 21.95 o 10 10 0 436.74 507.05 20.02 o 11 10 0 166.51 153.33 20.25 o 12 10 0 0.05 0.00 23.09 o 1 11 0 3090.43 3304.28 28.14 o 2 11 0 733.12 733.58 19.05 o 3 11 0 8.04 15.60 12.44 o 4 11 0 147.58 115.77 13.29 o 5 11 0 164.26 156.29 10.77 o 6 11 0 933.79 885.76 21.78 o 7 11 0 372.49 317.44 16.41 o 8 11 0 331.88 373.28 19.99 o 9 11 0 418.02 354.43 14.77 o 10 11 0 2.63 8.28 16.42 o 11 11 0 1.74 13.73 17.57 o 12 11 0 17.68 59.19 25.21 o 0 12 0 19.87 19.14 12.97 o 1 12 0 1055.45 1076.08 21.95 o 2 12 0 1945.00 1857.00 28.08 o 3 12 0 1325.15 1292.90 25.55 o 4 12 0 3938.10 3935.55 36.50 o 5 12 0 203.15 225.50 12.51 o 6 12 0 1554.18 1696.08 26.94 o 7 12 0 38.29 46.32 18.58 o 8 12 0 9.23 0.00 16.48 o 9 12 0 372.07 381.32 19.25 o 10 12 0 9.25 17.91 19.02 o 11 12 0 405.18 466.11 38.84 o 1 13 0 685.36 767.71 18.78 o 2 13 0 118.53 95.73 16.79 o 3 13 0 361.31 407.30 18.18 o 4 13 0 43.15 63.68 15.43 o 5 13 0 1.63 5.40 12.75 o 6 13 0 191.08 168.26 16.22 o 7 13 0 14.89 21.84 18.50 o 8 13 0 198.00 213.93 21.81 o 9 13 0 66.67 88.69 27.83 o 10 13 0 8.62 0.00 24.24 o 0 14 0 135.88 141.43 22.63 o 1 14 0 360.20 375.94 14.97 o 2 14 0 687.35 743.50 23.90 o 3 14 0 796.88 829.87 29.71 o 4 14 0 1370.82 1329.95 24.23 o 5 14 0 103.88 102.05 14.16 o 6 14 0 631.97 630.33 21.67 o 7 14 0 1.26 0.00 19.65 o 8 14 0 23.97 9.30 24.74 o 9 14 0 221.32 176.39 24.40 o 1 15 0 1231.23 1246.27 26.46 o 2 15 0 767.88 762.63 28.01 o 3 15 0 6.04 0.00 20.31 o 4 15 0 115.20 106.12 19.82 o 5 15 0 55.73 44.09 16.09 o 6 15 0 157.41 142.82 21.62 o 7 15 0 71.61 39.51 21.49 o 8 15 0 122.69 150.55 27.18 o 0 16 0 990.15 1006.40 39.84 o 1 16 0 98.55 84.33 24.36 o 2 16 0 1250.19 1219.06 41.91 o 3 16 0 304.55 299.24 25.64 o 4 16 0 1012.26 982.25 38.14 o 5 16 0 267.77 246.72 18.93 o 6 16 0 486.43 515.35 31.87 o 1 17 0 506.35 587.42 44.74 o 2 17 0 103.00 91.01 20.36 o 3 17 0 12.60 21.69 23.73 o -15 1 1 23.56 40.54 36.22 o -14 1 1 29.37 20.89 26.26 o -13 1 1 291.54 313.74 16.51 o -12 1 1 278.08 281.86 16.78 o -11 1 1 233.31 268.69 16.30 o -10 1 1 46.11 0.00 15.41 o -9 1 1 151.62 133.45 13.67 o -8 1 1 5284.40 5204.16 34.48 o -7 1 1 69.00 65.00 8.38 o -6 1 1 15196.64 14899.90 81.38 o -5 1 1 9850.72 9937.17 51.30 o -4 1 1 2916.64 2898.39 18.38 o -3 1 1 2491.68 2628.68 14.54 o -2 1 1 11.38 15.42 2.97 o -1 1 1 669.11 709.17 4.96 o 1 1 1 26152.46 18149.28 4501.32 o 3 1 1 5153.76 5765.01 36.56 o 4 1 1 2702.20 2827.94 22.79 o 5 1 1 64.68 63.79 8.41 o 6 1 1 3.78 0.00 11.19 o 7 1 1 4593.79 4577.34 39.90 o 8 1 1 124.86 130.90 12.87 o 9 1 1 3706.18 3734.43 35.03 o 10 1 1 984.55 933.30 22.82 o 11 1 1 343.94 320.59 15.95 o 12 1 1 1.07 0.00 18.28 o 13 1 1 121.16 86.73 25.45 o 14 1 1 120.21 180.25 28.55 o 15 1 1 33.41 119.08 41.54 o -15 2 1 64.23 50.14 33.92 o -14 2 1 49.67 37.28 21.27 o -13 2 1 662.82 624.88 22.69 o -12 2 1 0.65 12.53 16.14 o -11 2 1 4041.68 4114.96 45.06 o -10 2 1 225.40 241.06 16.08 o -9 2 1 1235.21 1180.75 25.67 o -8 2 1 87.45 83.78 13.80 o -7 2 1 1266.13 1401.38 20.64 o -6 2 1 13167.01 13536.36 71.98 o -5 2 1 1421.64 1548.23 15.50 o -4 2 1 26043.81 25181.36 153.90 o -3 2 1 32096.16 31384.41 202.72 o -2 2 1 463.74 482.90 5.43 o -1 2 1 113.64 134.77 3.02 o 0 2 1 3.82 9.03 2.24 o 1 2 1 1490.65 1487.55 15.89 o 2 2 1 29192.73 26943.97 338.28 o 3 2 1 18651.21 19187.79 206.05 o 4 2 1 22616.62 21633.99 125.77 o 5 2 1 543.89 520.10 11.70 o 6 2 1 3115.21 3082.14 30.23 o 7 2 1 7.53 3.02 14.85 o 8 2 1 248.03 278.07 17.44 o 9 2 1 250.59 285.76 20.92 o 10 2 1 57.53 11.02 16.55 o 11 2 1 1405.02 1467.16 31.47 o 12 2 1 194.11 228.28 21.12 o 13 2 1 69.30 76.28 18.60 o 14 2 1 39.35 98.39 27.78 o 15 2 1 8.46 65.83 44.06 o -15 3 1 86.61 98.53 35.92 o -14 3 1 5.10 0.00 27.17 o -13 3 1 683.48 703.52 28.64 o -12 3 1 14.11 27.26 21.48 o -11 3 1 700.31 692.14 30.79 o -10 3 1 24.47 1.24 18.53 o -9 3 1 2383.04 2378.26 33.35 o -8 3 1 384.62 330.25 14.77 o -7 3 1 4062.25 4110.93 31.67 o -6 3 1 2503.05 2295.59 20.96 o -5 3 1 5013.69 5261.41 30.96 o -4 3 1 4974.57 4888.82 27.86 o -3 3 1 275.38 274.01 7.08 o -2 3 1 26580.02 25509.25 155.61 o -1 3 1 7697.52 8019.59 37.89 o 0 3 1 10442.56 10198.78 50.89 o 1 3 1 562.77 506.73 7.48 o 2 3 1 7998.05 7951.96 102.23 o 3 3 1 355.64 369.87 8.95 o 4 3 1 7933.54 8001.73 62.32 o 5 3 1 2587.86 2754.87 23.18 o 6 3 1 5712.32 5844.98 34.46 o 7 3 1 2592.72 2633.62 21.69 o 8 3 1 759.51 698.50 21.17 o 9 3 1 1726.92 1762.04 25.23 o 10 3 1 39.86 47.40 13.81 o 11 3 1 1538.60 1582.96 30.26 o 12 3 1 14.17 39.79 13.96 o 13 3 1 394.32 363.86 21.47 o 14 3 1 3.03 36.64 22.25 o 15 3 1 122.23 151.48 31.89 o -15 4 1 116.67 117.47 32.73 o -14 4 1 2.99 33.92 25.28 o -13 4 1 57.23 78.20 19.81 o -12 4 1 91.79 58.52 21.72 o -11 4 1 249.95 251.85 21.75 o -10 4 1 3779.38 3795.65 42.50 o -9 4 1 111.01 141.52 15.64 o -8 4 1 5262.61 5215.97 37.49 o -7 4 1 602.91 581.75 15.01 o -6 4 1 10.75 0.00 10.24 o -5 4 1 235.47 244.54 7.69 o -4 4 1 704.97 784.35 11.15 o -3 4 1 19333.07 18813.15 107.36 o -2 4 1 15451.45 15929.21 82.44 o -1 4 1 9270.59 9052.44 46.04 o 0 4 1 10916.55 10905.51 60.23 o 1 4 1 136.23 162.98 5.30 o 2 4 1 429.70 468.33 8.82 o 3 4 1 702.82 657.46 12.74 o 4 4 1 8262.87 8449.25 55.58 o 5 4 1 11996.73 11722.56 75.77 o 6 4 1 1180.02 1226.38 20.87 o 7 4 1 5499.17 5376.74 39.97 o 8 4 1 189.08 208.95 10.81 o 9 4 1 1027.46 1009.85 21.76 o 10 4 1 201.09 220.69 16.81 o 11 4 1 4.64 0.00 17.94 o 12 4 1 690.26 730.04 35.98 o 13 4 1 4.51 9.48 22.76 o 14 4 1 371.69 326.41 21.00 o 15 4 1 19.12 62.76 41.27 o -15 5 1 76.58 92.31 38.02 o -14 5 1 265.38 306.29 23.88 o -13 5 1 98.63 102.83 23.97 o -12 5 1 114.41 102.24 23.75 o -11 5 1 329.19 309.99 23.44 o -10 5 1 414.50 408.33 19.51 o -9 5 1 2635.05 2594.83 30.37 o -8 5 1 5698.40 5723.71 41.28 o -7 5 1 1913.19 1776.28 23.25 o -6 5 1 5197.73 5113.77 31.93 o -5 5 1 69.00 62.80 8.15 o -4 5 1 180.27 196.77 7.93 o -3 5 1 1834.02 1799.18 14.52 o -2 5 1 2848.10 2716.40 18.26 o -1 5 1 34318.49 32388.20 187.71 o 0 5 1 0.16 0.00 3.83 o 1 5 1 14212.03 14065.99 70.95 o 2 5 1 31.52 20.27 7.13 o 3 5 1 414.55 438.66 11.02 o 4 5 1 1326.40 1239.45 14.76 o 5 5 1 291.80 299.29 21.95 o 6 5 1 6138.14 5993.65 43.57 o 7 5 1 465.93 449.39 16.10 o 8 5 1 2935.45 2956.72 34.82 o 9 5 1 772.37 811.15 27.86 o 10 5 1 48.21 68.75 21.02 o 11 5 1 3.68 0.00 22.86 o 12 5 1 136.96 178.36 24.93 o 13 5 1 112.61 130.02 22.62 o 14 5 1 59.33 114.48 28.76 o -14 6 1 134.20 153.41 24.14 o -13 6 1 5.84 6.52 26.10 o -12 6 1 697.48 724.57 27.82 o -11 6 1 20.35 0.00 18.74 o -10 6 1 910.02 954.95 25.70 o -9 6 1 951.70 906.67 22.70 o -8 6 1 1060.72 1093.14 23.30 o -7 6 1 2536.11 2528.07 26.77 o -6 6 1 1481.40 1534.22 16.26 o -5 6 1 7332.68 7241.93 44.23 o -4 6 1 1116.24 1157.81 16.18 o -3 6 1 12330.12 12086.99 60.93 o -2 6 1 0.82 0.00 5.53 o -1 6 1 22708.11 22149.23 106.21 o 0 6 1 407.33 451.61 8.89 o 1 6 1 19236.14 19304.54 100.43 o 2 6 1 1774.84 1872.65 17.15 o 3 6 1 9860.28 9782.46 54.74 o 4 6 1 6116.27 6352.19 39.28 o 5 6 1 4713.19 4823.01 42.51 o 6 6 1 3363.58 3389.37 37.91 o 7 6 1 1307.53 1302.97 27.53 o 8 6 1 3224.29 3121.24 38.95 o 9 6 1 238.59 232.44 18.27 o 10 6 1 1696.46 1590.54 33.21 o 11 6 1 21.01 0.00 23.34 o 12 6 1 652.01 623.08 33.79 o 13 6 1 1.84 15.97 25.55 o 14 6 1 135.21 154.84 32.65 o -14 7 1 51.69 52.38 34.28 o -13 7 1 130.66 141.68 26.63 o -12 7 1 497.82 507.61 23.85 o -11 7 1 4.20 0.00 19.86 o -10 7 1 1050.59 1042.13 27.17 o -9 7 1 415.63 400.11 17.94 o -8 7 1 193.58 212.00 14.78 o -7 7 1 1428.38 1495.60 17.73 o -6 7 1 260.36 246.44 9.05 o -5 7 1 8973.51 9103.84 53.98 o -4 7 1 3073.41 3168.40 24.13 o -3 7 1 4814.27 4803.57 30.43 o -2 7 1 4843.55 4984.40 28.80 o -1 7 1 1331.73 1472.85 13.93 o 0 7 1 266.45 229.75 7.76 o 1 7 1 0.08 0.00 6.41 o 2 7 1 4731.16 4624.55 29.89 o 3 7 1 6625.16 6473.13 39.66 o 4 7 1 392.44 459.07 16.73 o 5 7 1 2741.84 2822.61 25.49 o 6 7 1 532.32 537.74 27.58 o 7 7 1 69.45 18.52 14.66 o 8 7 1 6.56 0.00 16.77 o 9 7 1 409.90 360.10 21.80 o 10 7 1 444.81 424.40 25.76 o 11 7 1 13.62 27.37 22.19 o 12 7 1 28.52 28.18 26.50 o 13 7 1 51.09 70.26 26.62 o 14 7 1 0.00 11.89 30.12 o -14 8 1 28.84 36.88 30.51 o -13 8 1 17.39 30.62 25.46 o -12 8 1 25.05 61.39 23.48 o -11 8 1 224.06 291.72 21.09 o -10 8 1 326.71 343.71 19.82 o -9 8 1 1.09 3.50 16.00 o -8 8 1 37.52 15.67 14.99 o -7 8 1 537.30 530.74 13.89 o -6 8 1 621.90 637.95 15.81 o -5 8 1 0.41 0.00 9.93 o -4 8 1 3225.19 3006.77 26.37 o -3 8 1 3693.97 3692.47 26.51 o -2 8 1 82.53 115.36 7.95 o -1 8 1 3552.23 3716.38 23.54 o 0 8 1 1573.15 1606.91 17.44 o 1 8 1 658.10 543.90 11.95 o 2 8 1 90.84 57.46 9.08 o 3 8 1 656.22 643.35 14.49 o 4 8 1 4825.60 4949.27 34.55 o 5 8 1 340.32 368.02 14.57 o 6 8 1 355.03 407.08 23.35 o 7 8 1 1021.64 1016.38 27.97 o 8 8 1 159.38 167.13 18.56 o 9 8 1 82.78 59.88 17.10 o 10 8 1 1.03 0.00 20.14 o 11 8 1 97.73 95.58 22.45 o 12 8 1 61.82 57.23 23.86 o 13 8 1 6.81 18.14 28.63 o -13 9 1 1.59 14.70 25.86 o -12 9 1 275.04 268.33 24.75 o -11 9 1 92.20 96.30 20.43 o -10 9 1 1035.17 944.15 27.49 o -9 9 1 9.67 4.29 14.10 o -8 9 1 1591.29 1509.76 24.22 o -7 9 1 282.41 294.38 12.06 o 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