data_2241277 _cell_angle_alpha 111.443 _cell_angle_beta 98.063 _cell_angle_gamma 96.684 _cell_length_a 8.2408 _cell_length_b 12.4040 _cell_length_c 15.3409 _exptl_crystal_F_000 804.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file wm5228IIsup3.hkl _cod_data_source_block II _shelx_title ' gs15gs1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.57 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 2 0 0 15303.75 23323.01 999.46 o 3 0 0 6092.92 10828.22 285.74 o 4 0 0 13339.77 22962.45 853.47 o 5 0 0 3.87 -24.59 48.62 o 6 0 0 4732.58 7083.72 475.09 o 7 0 0 398.36 456.35 64.73 o 8 0 0 1991.92 2110.28 175.85 o 9 0 0 20.72 121.38 65.51 o -10 1 0 2292.18 2150.90 302.34 o -9 1 0 188.21 258.07 124.10 o -8 1 0 4138.90 5469.30 285.05 o -7 1 0 372.66 407.50 57.81 o -6 1 0 8538.63 13901.98 327.60 o -5 1 0 14.86 53.21 28.40 o -4 1 0 3382.07 5438.36 140.67 o -3 1 0 259.29 326.78 25.98 o -2 1 0 1136.65 2149.68 72.52 o 1 1 0 142.80 165.64 25.68 o 2 1 0 11907.95 13848.86 829.45 o 3 1 0 205.81 295.24 51.02 o 4 1 0 9737.88 12914.38 492.83 o 5 1 0 234.72 345.30 66.98 o 6 1 0 3854.24 4100.50 214.51 o 7 1 0 1.31 -10.84 69.10 o 8 1 0 968.25 906.94 118.36 o 9 1 0 44.03 42.05 55.02 o -10 2 0 3140.10 3689.40 393.79 o -9 2 0 117.85 127.49 58.47 o -8 2 0 3042.96 3868.15 287.01 o -7 2 0 605.29 730.63 56.68 o -6 2 0 4451.98 6605.88 290.25 o -5 2 0 727.01 949.02 69.37 o -4 2 0 16743.15 26103.08 1873.92 o -3 2 0 40.95 60.50 16.30 o -2 2 0 15688.34 25975.28 344.78 o -1 2 0 1180.56 1412.26 76.16 o 0 2 0 24744.40 22617.47 338.20 o 1 2 0 9017.66 8454.48 161.02 o 2 2 0 3423.81 3257.25 88.53 o 3 2 0 857.70 1048.77 83.27 o 4 2 0 14257.04 14654.96 556.99 o 5 2 0 4602.63 5322.23 321.15 o 6 2 0 5922.90 5675.14 592.12 o 7 2 0 742.31 515.98 122.98 o 8 2 0 4276.66 3453.39 231.86 o 9 2 0 170.71 165.73 71.31 o -10 3 0 2401.88 3054.80 344.33 o -9 3 0 601.79 740.15 226.75 o -8 3 0 5417.99 6733.08 513.34 o -7 3 0 51.54 69.49 54.44 o -6 3 0 4300.86 5063.67 1033.71 o -5 3 0 1218.91 1447.52 227.65 o -4 3 0 8092.97 9879.44 817.44 o -3 3 0 1282.04 1501.57 45.25 o -2 3 0 33637.28 40568.97 1884.49 o -1 3 0 645.12 633.91 74.05 o 0 3 0 696.85 507.47 31.35 o 1 3 0 65.59 102.22 16.07 o 2 3 0 12119.91 11310.56 535.02 o 3 3 0 133.51 177.23 28.48 o 4 3 0 6754.40 6062.26 551.55 o 5 3 0 13.65 -32.64 31.18 o 6 3 0 2537.30 2195.01 221.30 o 7 3 0 37.69 -28.54 50.52 o 8 3 0 1649.10 1696.63 164.44 o 9 3 0 579.57 553.88 110.81 o -10 4 0 3762.97 3588.84 337.87 o -9 4 0 1448.16 1294.00 191.39 o -8 4 0 6343.37 7377.58 461.18 o -7 4 0 2092.97 2406.59 196.00 o -6 4 0 2946.71 3869.94 285.65 o -5 4 0 1070.32 1047.61 81.73 o -4 4 0 9348.58 10855.79 279.06 o -3 4 0 166.16 166.82 32.30 o -2 4 0 5104.65 5150.81 197.65 o -1 4 0 1016.57 1016.73 54.15 o 0 4 0 1767.44 1777.19 56.83 o 1 4 0 2657.04 2314.81 65.02 o 2 4 0 5881.74 5060.62 185.48 o 3 4 0 2158.41 1721.11 89.63 o 4 4 0 6829.15 5003.87 387.48 o 5 4 0 1920.43 1421.12 85.37 o 6 4 0 4058.71 3146.69 272.33 o 7 4 0 336.21 242.09 83.43 o 8 4 0 3033.84 2860.04 218.13 o -9 5 0 610.12 547.91 128.50 o -8 5 0 3267.05 3300.87 310.41 o -7 5 0 73.55 31.10 79.75 o -6 5 0 6056.80 7067.82 299.02 o -5 5 0 2624.14 2593.48 151.78 o -4 5 0 4920.45 5584.09 365.78 o -3 5 0 11544.76 11888.18 322.15 o -2 5 0 14875.49 14323.78 259.24 o -1 5 0 5724.33 4778.55 135.55 o 0 5 0 4408.75 4032.56 100.26 o 1 5 0 3526.52 3192.43 78.53 o 2 5 0 7866.16 7146.81 155.96 o 3 5 0 683.56 440.28 40.30 o 4 5 0 5246.23 4466.95 237.60 o 5 5 0 848.57 614.35 127.94 o 6 5 0 2454.43 1863.64 214.44 o 7 5 0 396.27 271.70 98.35 o 8 5 0 2731.79 2501.01 285.48 o -9 6 0 1306.17 1028.75 176.94 o -8 6 0 2137.31 2033.26 243.40 o -7 6 0 400.04 333.31 74.22 o -6 6 0 8748.55 8862.74 810.36 o -5 6 0 703.26 477.72 47.97 o -4 6 0 3043.01 2779.53 154.88 o -3 6 0 599.11 495.07 44.51 o -2 6 0 8621.11 7750.14 188.03 o -1 6 0 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644.63 86.25 o -1 10 0 3032.50 3014.86 261.42 o 0 10 0 2381.08 2277.39 232.63 o 1 10 0 2476.69 2517.75 208.71 o 2 10 0 739.38 683.12 83.46 o 3 10 0 3769.95 3814.71 318.18 o 4 10 0 159.79 229.36 103.30 o 5 10 0 1563.20 1880.15 250.70 o -7 11 0 2329.36 1883.11 281.92 o -6 11 0 684.14 675.15 170.92 o -5 11 0 1982.94 2134.17 272.84 o -4 11 0 840.48 750.17 97.56 o -3 11 0 3500.97 3057.09 188.70 o -2 11 0 722.50 742.31 94.80 o -1 11 0 1924.31 2113.73 155.27 o 0 11 0 1598.23 1292.54 119.38 o 1 11 0 989.62 918.76 101.41 o 2 11 0 928.10 1004.82 101.34 o 3 11 0 586.32 747.06 154.51 o 4 11 0 279.65 314.15 121.05 o -6 12 0 126.36 114.52 98.06 o -5 12 0 962.56 956.36 190.87 o -4 12 0 916.09 923.10 182.15 o -3 12 0 2895.96 3135.49 196.78 o -2 12 0 613.49 562.02 130.12 o -1 12 0 1215.64 1125.43 126.91 o 0 12 0 43.00 35.47 89.76 o 1 12 0 2731.67 2564.49 173.03 o 2 12 0 135.22 45.33 68.28 o 3 12 0 1403.73 1409.72 215.18 o -5 13 0 1897.35 2051.93 286.47 o -4 13 0 561.68 610.44 158.58 o -3 13 0 3044.08 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