data_2105946 _cell_angle_alpha 91.247 _cell_angle_beta 97.889 _cell_angle_gamma 98.609 _cell_length_a 7.1262 _cell_length_b 15.5195 _cell_length_c 16.5968 _exptl_crystal_F_000 1036.00 _reflns_d_resolution_high 0.7996 _[local]_cod_data_source_file bm50632sup3.hkl _[local]_cod_data_source_block 2 _shelx_title ' c13_a54 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 325.72 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0 0 1122.50 1177.05 57.10 o 2 0 0 381.06 378.20 58.81 o 3 0 0 17473.69 18902.54 391.39 o 4 0 0 118.23 201.41 64.30 o 5 0 0 237.97 296.87 90.84 o 6 0 0 5492.75 5318.40 349.66 o 7 0 0 241.52 858.21 141.58 o 8 0 0 378.21 241.46 98.21 o -8 1 0 1603.76 1126.53 283.38 o -7 1 0 58.84 114.63 146.10 o -6 1 0 23313.52 23011.18 556.77 o -5 1 0 108.01 -1.13 74.63 o -4 1 0 803.25 976.92 188.89 o -3 1 0 145.71 341.73 74.83 o -2 1 0 1527.59 1480.13 139.84 o -1 1 0 544.29 634.95 51.03 o 0 1 0 75254.72 78864.27 397.96 o 1 1 0 317.08 354.43 36.56 o 2 1 0 3900.20 3996.96 145.30 o 3 1 0 2662.75 2501.79 135.71 o 4 1 0 11.85 -17.68 50.02 o 5 1 0 22.93 68.59 53.77 o 6 1 0 440.92 683.58 147.62 o 7 1 0 411.11 -96.96 160.75 o 8 1 0 14.38 -97.98 97.98 o -8 2 0 3992.31 3389.03 516.24 o -7 2 0 96.96 268.85 137.27 o -6 2 0 40619.64 39692.70 721.75 o -5 2 0 7.95 68.36 54.98 o -4 2 0 164.42 199.85 66.43 o -3 2 0 17375.64 17976.03 335.02 o -2 2 0 4756.20 4573.54 149.95 o -1 2 0 5.39 10.09 13.77 o 0 2 0 4949.64 5151.71 93.42 o 1 2 0 2069.81 2006.43 72.79 o 2 2 0 4330.42 4271.70 150.98 o 3 2 0 1524.36 1550.16 120.24 o 4 2 0 188.22 158.07 67.61 o 5 2 0 4.02 41.50 66.06 o 6 2 0 426.49 440.39 107.05 o 7 2 0 1152.55 1857.56 300.97 o 8 2 0 72.65 -46.24 111.22 o -8 3 0 4251.17 4659.27 656.58 o -7 3 0 210.90 399.35 138.78 o -6 3 0 21426.06 21811.79 522.35 o -5 3 0 164.07 117.10 72.54 o -4 3 0 12.58 67.20 43.97 o -3 3 0 2923.28 2746.68 129.58 o -2 3 0 2203.45 2329.49 113.39 o -1 3 0 4705.31 4788.03 122.45 o 0 3 0 619.69 1586.31 65.01 o 1 3 0 8857.23 8779.22 162.13 o 2 3 0 2945.36 3064.74 149.55 o 3 3 0 44029.78 44949.11 577.45 o 4 3 0 177.67 157.69 66.30 o 5 3 0 871.73 883.25 131.00 o 6 3 0 1018.38 884.88 170.98 o 7 3 0 817.67 700.00 222.60 o 8 3 0 12.44 -6.29 119.90 o -8 4 0 2517.38 1752.30 323.45 o -7 4 0 50.45 -170.74 245.19 o -6 4 0 5300.68 5344.37 243.67 o -5 4 0 87.85 197.69 69.34 o -4 4 0 70.29 24.25 45.32 o -3 4 0 1813.69 1730.71 112.27 o -2 4 0 1195.95 1138.50 101.38 o -1 4 0 9414.47 9308.84 188.48 o 0 4 0 13737.37 13468.83 214.91 o 1 4 0 384.31 460.61 53.24 o 2 4 0 1500.22 1483.71 111.26 o 3 4 0 66806.12 68339.52 828.81 o 4 4 0 125.55 163.02 56.22 o 5 4 0 5882.37 6165.77 345.38 o 6 4 0 3893.26 3801.88 316.84 o 7 4 0 147.75 459.24 204.43 o 8 4 0 437.50 835.50 209.40 o -8 5 0 416.51 417.41 203.46 o -7 5 0 442.04 482.33 267.96 o -6 5 0 746.60 514.61 141.21 o -5 5 0 57.66 119.07 59.98 o -4 5 0 10.53 8.85 43.37 o -3 5 0 45719.07 46727.59 560.51 o -2 5 0 285.24 321.18 54.50 o -1 5 0 313.07 353.40 59.05 o 0 5 0 1845.08 1976.68 98.29 o 1 5 0 2552.91 2513.22 117.14 o 2 5 0 2519.97 2672.61 172.39 o 3 5 0 48255.09 50025.45 717.99 o 4 5 0 43.47 107.53 52.14 o 5 5 0 5904.54 6197.26 347.07 o 6 5 0 10567.27 10208.82 519.39 o 7 5 0 627.40 522.08 220.94 o 8 5 0 275.81 368.97 114.88 o -8 6 0 39.90 127.43 172.26 o -7 6 0 354.80 221.91 267.84 o -6 6 0 193.34 341.22 110.45 o -5 6 0 2723.66 2856.85 219.00 o -4 6 0 174.37 196.13 60.69 o -3 6 0 58251.83 58039.63 644.57 o -2 6 0 3390.98 3434.43 160.36 o -1 6 0 41.51 26.20 27.34 o 0 6 0 19035.68 17968.05 301.94 o 1 6 0 5410.60 5673.41 169.26 o 2 6 0 36.63 37.46 31.54 o 3 6 0 14987.43 14714.40 393.73 o 4 6 0 812.83 1013.91 238.20 o 5 6 0 936.28 1043.90 148.62 o 6 6 0 1153.82 1201.28 177.02 o 7 6 0 497.23 741.23 171.79 o -8 7 0 58.74 -165.81 165.81 o -7 7 0 1718.09 1398.66 411.30 o -6 7 0 1099.69 1459.83 340.18 o -5 7 0 10162.56 10597.81 345.74 o -4 7 0 1053.65 996.81 122.98 o -3 7 0 47986.25 46888.92 598.41 o -2 7 0 330.39 352.65 71.17 o -1 7 0 3871.54 3652.03 169.04 o 0 7 0 25193.07 24846.37 383.31 o 1 7 0 570.16 434.95 66.30 o 2 7 0 1351.12 1431.51 123.23 o 3 7 0 2757.04 2581.81 154.31 o 4 7 0 5762.56 5563.90 328.21 o 5 7 0 142.58 113.69 76.43 o 6 7 0 1299.96 1123.88 141.29 o 7 7 0 685.38 799.33 178.46 o -8 8 0 16.77 -152.60 158.53 o -7 8 0 650.65 1188.72 354.87 o -6 8 0 3363.34 3663.81 494.91 o -5 8 0 6057.52 6069.32 254.23 o -4 8 0 1567.24 1695.17 163.59 o -3 8 0 16067.75 15651.09 358.83 o -2 8 0 2862.81 2625.90 175.70 o -1 8 0 6471.69 6652.12 227.58 o 0 8 0 512.89 464.42 69.36 o 1 8 0 2408.05 2243.93 213.50 o 2 8 0 2591.72 2691.49 161.28 o 3 8 0 1646.91 1777.62 128.41 o 4 8 0 3221.59 3080.33 372.02 o 5 8 0 282.35 303.11 92.07 o 6 8 0 4164.36 4797.25 375.27 o 7 8 0 1791.98 2044.71 236.34 o -8 9 0 932.96 1210.23 383.88 o -7 9 0 219.71 268.72 295.82 o -6 9 0 9498.87 7848.55 720.02 o -5 9 0 1916.84 2035.69 164.66 o -4 9 0 1134.69 1432.84 146.35 o -3 9 0 2706.43 2649.10 165.82 o -2 9 0 2432.48 2275.21 189.25 o -1 9 0 1408.72 1221.10 424.85 o 0 9 0 3048.95 2631.63 145.71 o 1 9 0 769.59 674.48 161.67 o 2 9 0 1731.61 1572.01 142.68 o 3 9 0 2540.68 2523.97 148.81 o 4 9 0 155.71 371.50 201.68 o 5 9 0 643.19 692.32 117.06 o 6 9 0 9296.93 9667.90 554.68 o 7 9 0 1214.67 1307.37 221.02 o -8 10 0 736.21 330.57 262.27 o -7 10 0 932.00 1490.08 409.68 o -6 10 0 1008.71 830.94 303.84 o -5 10 0 31.87 30.11 191.49 o -4 10 0 6706.39 6047.07 1049.16 o -3 10 0 2219.82 2290.56 150.53 o -2 10 0 148.84 213.55 58.30 o -1 10 0 910.96 1343.10 484.43 o 0 10 0 18225.62 17976.03 386.96 o 1 10 0 1836.29 1849.89 225.51 o 2 10 0 69.84 58.49 45.16 o 3 10 0 7043.68 6746.37 322.52 o 4 10 0 717.37 718.24 233.56 o 5 10 0 13.92 82.30 87.11 o 6 10 0 5112.25 5176.05 412.14 o -7 11 0 321.86 -329.14 329.14 o -6 11 0 1416.05 1330.23 343.38 o -5 11 0 850.64 981.87 311.09 o -4 11 0 4112.14 4570.98 377.01 o -3 11 0 2917.73 2923.40 184.47 o -2 11 0 2252.71 2212.15 196.01 o -1 11 0 2801.14 3199.93 644.62 o 0 11 0 24731.14 24992.07 474.93 o 1 11 0 1223.17 1054.34 199.24 o 2 11 0 1389.95 1456.96 193.48 o 3 11 0 7973.42 8076.24 365.71 o 4 11 0 5228.59 5275.27 391.16 o 5 11 0 216.67 108.42 105.20 o 6 11 0 2150.40 2033.44 261.33 o -7 12 0 1377.25 1435.03 410.96 o -6 12 0 4950.65 4898.72 584.46 o -5 12 0 32.56 32.67 157.80 o -4 12 0 302.89 496.96 181.68 o -3 12 0 6601.09 6954.35 302.54 o -2 12 0 544.29 603.81 113.18 o -1 12 0 2745.32 3081.17 651.53 o 0 12 0 9558.29 9155.72 305.01 o 1 12 0 1808.97 1749.61 194.88 o 2 12 0 3221.88 3117.28 284.60 o 3 12 0 4463.02 3930.35 260.46 o 4 12 0 876.57 1128.42 207.77 o 5 12 0 1571.72 1602.08 284.01 o 6 12 0 1083.82 854.76 308.43 o -7 13 0 2575.44 2447.42 487.21 o -6 13 0 7246.10 7812.87 759.08 o -5 13 0 1332.22 1282.62 319.74 o -4 13 0 948.86 568.77 343.02 o -3 13 0 6434.19 6601.65 301.68 o -2 13 0 2943.74 2744.08 235.66 o -1 13 0 849.96 951.54 139.92 o 0 13 0 5525.98 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