data_2240283 _cell_angle_alpha 106.171 _cell_angle_beta 97.342 _cell_angle_gamma 106.794 _cell_length_a 12.0133 _cell_length_b 12.0885 _cell_length_c 15.1621 _exptl_crystal_F_000 1196.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file wm50763sup4.hkl _[local]_cod_data_source_block 3 _shelx_title ' a5 in P-1 LAST REF...' _shelx_refln_list_code 4 _shelx_f_calc_maximum 556.45 _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 2560.47 2193.56 52.43 o 2 0 0 1621.87 1790.90 92.99 o 3 0 0 99.24 210.97 31.80 o 4 0 0 232.44 150.37 41.55 o 5 0 0 4670.01 4485.39 142.46 o 6 0 0 2844.39 3021.26 112.78 o 7 0 0 424.13 437.26 61.34 o 8 0 0 3994.69 4269.73 128.61 o 9 0 0 21701.01 21700.82 421.43 o 10 0 0 1907.07 1754.98 152.35 o 11 0 0 920.96 777.57 120.69 o 12 0 0 174.02 158.28 120.69 o 13 0 0 251.07 71.23 96.95 o -13 1 0 7.69 -45.51 59.36 o -12 1 0 7.42 -5.94 59.36 o -11 1 0 577.77 532.23 96.95 o -10 1 0 9570.73 9572.26 267.11 o -9 1 0 2199.26 2142.78 100.91 o -8 1 0 135.23 1.98 53.42 o -7 1 0 160.69 106.84 45.51 o -6 1 0 37765.93 38967.69 633.14 o -5 1 0 5028.66 5536.00 263.15 o -4 1 0 5492.89 5446.97 164.22 o -3 1 0 7502.90 8905.54 418.46 o -2 1 0 9032.64 10748.68 489.69 o -1 1 0 4684.98 5766.56 328.44 o 0 1 0 2048.02 1835.81 42.52 o 1 1 0 9760.15 10859.18 424.40 o 2 1 0 59019.34 60721.62 462.19 o 3 1 0 41968.08 41478.48 595.55 o 4 1 0 5614.13 6014.81 269.08 o 5 1 0 6956.22 7560.07 286.89 o 6 1 0 2135.79 2487.05 102.88 o 7 1 0 3290.77 3426.86 124.65 o 8 1 0 182.09 144.43 71.23 o 9 1 0 4005.59 4109.46 134.54 o 10 1 0 358.65 166.20 134.54 o 11 1 0 4624.70 4728.75 239.41 o 12 1 0 423.31 417.48 106.84 o -13 2 0 0.21 77.16 75.19 o -12 2 0 148.87 209.73 124.65 o -11 2 0 38.95 35.61 75.19 o -10 2 0 4241.74 4570.47 136.52 o -9 2 0 1891.94 1847.97 92.99 o -8 2 0 22921.10 23529.01 486.73 o -7 2 0 843.75 730.09 65.29 o -6 2 0 16270.11 16849.40 435.28 o -5 2 0 522.73 472.88 51.44 o -4 2 0 3047.20 3335.85 138.50 o -3 2 0 19183.00 18505.89 1112.94 o -2 2 0 106.41 8.47 29.86 o -1 2 0 16378.79 18033.82 552.02 o 0 2 0 31120.82 31480.61 909.15 o 1 2 0 11847.17 11889.76 385.82 o 2 2 0 3908.96 4155.13 94.86 o 3 2 0 2.04 48.35 32.80 o 4 2 0 1924.33 2016.15 85.08 o 5 2 0 2241.70 2364.38 92.99 o 6 2 0 235.78 399.67 55.40 o 7 2 0 605.85 573.78 85.08 o 8 2 0 1463.82 1386.97 87.06 o 9 2 0 3476.29 3701.88 195.88 o 10 2 0 9.70 -45.51 65.29 o 11 2 0 817.31 759.77 146.41 o 12 2 0 187.49 187.96 92.99 o -14 3 0 1022.60 850.78 176.09 o -13 3 0 101.36 -23.74 77.16 o -12 3 0 841.35 933.88 126.63 o -11 3 0 74.23 37.59 71.23 o -10 3 0 809.79 785.49 104.86 o -9 3 0 1561.02 1618.46 91.01 o -8 3 0 184.16 15.83 67.27 o -7 3 0 4857.30 5082.91 154.33 o -6 3 0 33227.46 34547.59 633.14 o -5 3 0 21168.54 19552.11 490.68 o -4 3 0 12335.14 13018.91 415.50 o -3 3 0 6770.11 8076.16 383.84 o -2 3 0 35725.79 36668.32 1745.09 o -1 3 0 12954.79 12334.73 250.89 o 0 3 0 37290.32 37081.70 1022.91 o 1 3 0 26752.51 29346.99 1032.81 o 2 3 0 809.90 1110.19 104.86 o 3 3 0 94779.73 93589.73 955.64 o 4 3 0 7852.71 8422.72 322.50 o 5 3 0 1500.83 1436.43 87.06 o 6 3 0 831.67 741.96 73.21 o 7 3 0 1502.03 1483.92 89.04 o 8 3 0 117.49 130.58 53.42 o 9 3 0 5.86 3.96 87.06 o 10 3 0 2283.21 1867.76 172.13 o 11 3 0 171.39 134.54 102.88 o -14 4 0 185.63 63.31 100.91 o -13 4 0 13.78 45.51 75.19 o -12 4 0 315.81 340.31 116.73 o -11 4 0 0.84 -7.91 65.29 o -10 4 0 1823.71 1935.03 96.95 o -9 4 0 2451.91 2538.49 106.84 o -8 4 0 16.27 98.93 61.34 o -7 4 0 13886.68 14617.58 419.45 o -6 4 0 2316.54 2166.52 94.97 o -5 4 0 4201.52 4685.22 168.18 o -4 4 0 33.34 -9.89 43.53 o -3 4 0 24992.68 24321.10 1256.38 o -2 4 0 128.28 35.65 40.56 o -1 4 0 6531.51 6459.95 143.40 o 0 4 0 68.21 114.83 35.16 o 1 4 0 122.69 28.69 34.98 o 2 4 0 1613.77 1687.61 76.17 o 3 4 0 100.92 116.70 41.90 o 4 4 0 10610.12 10723.78 364.05 o 5 4 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98.93 98.93 o -12 6 0 16.43 -71.23 71.23 o -11 6 0 3728.76 4293.47 227.53 o -10 6 0 2795.86 2888.69 116.73 o -9 6 0 0.74 5.94 89.04 o -8 6 0 5104.83 4875.17 174.11 o -7 6 0 2321.49 2338.66 120.69 o -6 6 0 19976.72 21870.97 502.55 o -5 6 0 2904.49 3282.43 128.61 o -4 6 0 4842.22 5270.88 154.33 o -3 6 0 10110.22 9675.61 878.48 o -2 6 0 26672.74 25712.86 1143.61 o -1 6 0 5988.54 5700.67 185.98 o 0 6 0 50.08 50.47 55.40 o 1 6 0 5400.10 5545.58 382.85 o 2 6 0 247.99 227.29 56.39 o 3 6 0 10343.51 10555.60 354.16 o 4 6 0 17853.94 18738.92 447.15 o 5 6 0 2058.46 2215.98 106.84 o 6 6 0 3821.52 4234.11 205.77 o 7 6 0 335.60 328.44 100.91 o 8 6 0 506.77 550.04 126.63 o 9 6 0 2.03 104.86 81.12 o -13 7 0 4084.70 3943.27 275.02 o -12 7 0 7.67 182.03 110.80 o -11 7 0 4.39 -19.79 61.34 o -10 7 0 801.77 656.88 182.03 o -9 7 0 414.33 577.74 75.19 o -8 7 0 444.91 383.84 75.19 o -7 7 0 427.51 468.92 73.21 o -6 7 0 12156.44 13169.28 415.50 o -5 7 0 428.81 417.48 91.01 o -4 7 0 10295.38 11034.42 405.60 o -3 7 0 8007.90 7783.55 479.80 o -2 7 0 10747.43 10859.53 535.20 o -1 7 0 2322.51 2282.22 78.96 o 0 7 0 2753.93 2904.25 87.43 o 1 7 0 898.82 853.43 158.28 o 2 7 0 1433.43 1559.11 72.75 o 3 7 0 1175.42 740.70 352.18 o 4 7 0 31.96 154.33 57.38 o 5 7 0 25.17 -67.27 110.80 o 6 7 0 197.17 286.89 98.93 o 7 7 0 5795.88 6147.38 284.91 o 8 7 0 460.34 112.78 110.80 o 9 7 0 65.81 -61.34 79.14 o -13 8 0 4.23 120.69 108.82 o -12 8 0 3794.53 3856.21 241.38 o -11 8 0 1462.60 1614.50 156.31 o -10 8 0 11591.24 11624.03 346.25 o -9 8 0 15.00 -67.27 75.19 o -8 8 0 1430.54 1339.48 92.99 o -7 8 0 2661.22 2597.85 122.67 o -6 8 0 2775.98 2637.42 116.73 o -5 8 0 477.22 427.37 89.04 o -4 8 0 6280.75 6663.78 178.07 o -3 8 0 10102.84 10444.82 1022.91 o -2 8 0 11108.33 11546.83 611.37 o -1 8 0 6898.64 7653.85 283.92 o 0 8 0 377.44 504.14 148.39 o 1 8 0 3224.68 3482.39 214.67 o 2 8 0 3534.65 3913.09 222.59 o 3 8 0 3383.48 3156.24 269.08 o 4 8 0 429.18 510.47 126.63 o 5 8 0 2129.19 1881.61 203.79 o 6 8 0 409.55 413.52 118.71 o 7 8 0 192.13 187.96 118.71 o 8 8 0 125.07 110.80 91.01 o -12 9 0 6.59 33.64 94.97 o -11 9 0 44.67 -49.46 100.91 o -10 9 0 405.03 231.49 140.48 o -9 9 0 1983.84 1901.39 156.31 o -8 9 0 8762.64 8913.40 284.91 o -7 9 0 620.18 538.17 73.21 o -6 9 0 5987.79 6361.06 286.89 o -5 9 0 3686.33 3571.30 134.54 o -4 9 0 11.64 -3.96 53.42 o -3 9 0 12356.43 12639.93 1115.91 o -2 9 0 1731.75 1672.47 266.12 o -1 9 0 2912.85 2717.56 468.92 o 0 9 0 69.05 100.91 48.13 o 1 9 0 7146.64 7753.04 372.96 o 2 9 0 2.80 10.09 68.91 o 3 9 0 495.09 57.93 162.24 o 4 9 0 65.34 -23.74 98.93 o 5 9 0 315.71 160.26 120.69 o 6 9 0 1815.40 1707.50 197.86 o -12 10 0 3438.85 3604.93 241.38 o -11 10 0 1825.53 2128.93 185.98 o -10 10 0 570.29 334.38 138.50 o -9 10 0 11.90 31.66 89.04 o -8 10 0 524.31 300.74 102.88 o -7 10 0 144.87 -69.25 91.01 o -6 10 0 212.59 47.49 112.78 o -5 10 0 3.08 43.53 61.34 o -4 10 0 183.56 79.14 55.40 o -3 10 0 10428.96 10640.47 784.50 o -2 10 0 0.64 27.50 41.35 o -1 10 0 339.17 317.56 93.53 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