data_2241276 _cell_angle_alpha 89.015 _cell_angle_beta 72.105 _cell_angle_gamma 74.814 _cell_length_a 9.0332 _cell_length_b 10.9363 _cell_length_c 12.6194 _exptl_crystal_F_000 622.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file wm5228Isup2.hkl _cod_data_source_block I _shelx_title ' gs14gs22 ERPABA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.73 _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 4068.93 4230.06 90.00 o 3 0 0 2684.30 2677.54 71.05 o 4 0 0 13877.70 13839.31 271.48 o 5 0 0 3459.24 3517.83 161.59 o 6 0 0 2964.66 2818.79 116.43 o 7 0 0 6626.20 6474.55 279.89 o 8 0 0 1549.32 1593.35 133.06 o 9 0 0 54.74 52.60 28.09 o 10 0 0 2231.76 2396.66 188.87 o -9 1 0 74.12 33.85 23.58 o -8 1 0 2548.48 2228.22 163.67 o -7 1 0 2648.24 2331.21 157.36 o -6 1 0 2172.38 2182.64 140.73 o -5 1 0 385.90 338.22 45.36 o -4 1 0 10311.46 10438.73 222.53 o -3 1 0 9829.95 10044.40 205.74 o -2 1 0 71.02 107.65 18.67 o -1 1 0 13489.69 14646.98 372.27 o 2 1 0 1896.35 2020.56 48.68 o 3 1 0 1365.06 1249.73 38.28 o 4 1 0 7483.09 6823.01 356.37 o 5 1 0 1703.59 1773.24 107.26 o 6 1 0 1685.47 1705.53 114.99 o 7 1 0 5324.13 5234.91 239.37 o 8 1 0 1132.98 1041.96 103.72 o 9 1 0 13.47 3.13 16.89 o 10 1 0 1151.63 1311.38 104.53 o -9 2 0 55.38 77.70 33.83 o -8 2 0 805.39 824.26 100.58 o -7 2 0 4829.78 4425.35 234.36 o -6 2 0 3618.08 3557.72 191.88 o -5 2 0 385.60 334.62 49.44 o -4 2 0 6882.48 6824.67 252.92 o -3 2 0 22209.51 22783.10 616.18 o -2 2 0 1657.15 1547.11 80.41 o -1 2 0 6420.65 6958.76 203.61 o 0 2 0 13380.05 13750.57 345.74 o 1 2 0 9252.79 9423.18 150.84 o 2 2 0 1215.02 1264.17 61.41 o 3 2 0 11552.70 11720.52 234.98 o 4 2 0 13329.68 12995.73 292.49 o 5 2 0 975.22 886.54 65.15 o 6 2 0 1513.64 1607.85 85.04 o 7 2 0 9934.57 9990.19 274.69 o 8 2 0 1841.08 1807.25 105.78 o 9 2 0 2.26 -22.31 15.69 o 10 2 0 810.44 798.53 113.03 o -9 3 0 166.58 190.62 56.30 o -8 3 0 1210.33 1244.18 126.49 o -7 3 0 5902.23 5945.58 285.67 o -6 3 0 2172.95 1987.88 141.90 o -5 3 0 8.21 12.51 12.56 o -4 3 0 7681.61 7878.72 287.95 o -3 3 0 11014.37 11047.06 348.28 o -2 3 0 2797.83 2534.88 116.26 o -1 3 0 348.43 399.98 36.24 o 0 3 0 3466.06 3514.19 117.93 o 1 3 0 3144.94 3168.41 65.28 o 2 3 0 502.14 508.94 24.36 o 3 3 0 12515.73 12097.71 351.35 o 4 3 0 12147.07 11796.76 249.60 o 5 3 0 1144.95 1121.75 41.09 o 6 3 0 952.76 911.27 60.91 o 7 3 0 4939.96 4971.32 173.07 o 8 3 0 2515.72 2421.09 122.00 o 9 3 0 83.50 86.58 24.50 o 10 3 0 340.47 282.26 74.64 o -8 4 0 136.94 136.84 42.44 o -7 4 0 1509.21 1413.44 131.49 o -6 4 0 2537.42 2523.63 167.84 o -5 4 0 6.94 3.98 14.79 o -4 4 0 3730.32 3654.74 180.96 o -3 4 0 4558.75 4151.06 182.36 o -2 4 0 4076.14 4146.27 168.95 o -1 4 0 265.83 273.29 33.08 o 0 4 0 6486.87 6002.77 190.45 o 1 4 0 2552.45 2508.08 60.07 o 2 4 0 5.16 12.76 6.78 o 3 4 0 8502.83 8389.07 297.43 o 4 4 0 13939.12 13642.69 408.12 o 5 4 0 2667.19 2525.29 112.38 o 6 4 0 866.16 866.13 34.17 o 7 4 0 2641.48 2371.58 113.19 o 8 4 0 2838.11 2984.01 136.82 o 9 4 0 74.77 88.77 41.21 o 10 4 0 428.65 487.34 60.51 o -8 5 0 223.45 245.04 60.50 o -7 5 0 2180.47 2279.73 174.85 o -6 5 0 2019.98 1874.52 147.85 o -5 5 0 117.54 108.73 33.06 o -4 5 0 3080.47 3081.90 169.95 o -3 5 0 6284.71 6156.68 246.51 o -2 5 0 4775.93 4746.42 194.88 o -1 5 0 1757.37 1926.51 103.09 o 0 5 0 14923.78 15011.60 417.12 o 1 5 0 8584.40 8004.84 189.68 o 2 5 0 1032.24 1088.20 54.84 o 3 5 0 6120.76 6156.69 163.91 o 4 5 0 7499.39 6767.82 249.30 o 5 5 0 3660.82 3609.87 90.44 o 6 5 0 53.21 65.40 12.92 o 7 5 0 1005.38 973.56 58.90 o 8 5 0 3017.03 3064.76 172.57 o 9 5 0 489.37 544.73 95.55 o 10 5 0 602.98 614.80 66.96 o -7 6 0 1300.40 1422.17 141.19 o -6 6 0 2435.14 2585.56 182.98 o -5 6 0 179.99 178.48 43.36 o -4 6 0 2617.27 2580.51 161.31 o -3 6 0 6908.12 6482.82 267.05 o -2 6 0 1773.24 1688.52 111.19 o -1 6 0 182.97 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279.97 o 2 10 0 2929.55 2695.63 132.48 o 3 10 0 302.41 282.37 41.13 o 4 10 0 1468.66 1578.87 98.54 o 5 10 0 1904.93 1918.30 111.06 o 6 10 0 142.90 139.61 35.89 o 7 10 0 817.96 751.28 116.07 o 8 10 0 2678.98 3004.38 251.24 o -3 11 0 1533.41 1279.39 132.44 o -2 11 0 1717.88 1774.76 149.18 o -1 11 0 94.04 115.13 29.45 o 0 11 0 1747.30 1657.13 108.10 o 1 11 0 3492.15 3535.37 259.23 o 2 11 0 759.01 800.27 150.78 o 3 11 0 4.19 10.38 16.99 o 4 11 0 2086.52 2124.20 121.97 o 5 11 0 3393.34 3252.15 240.90 o 6 11 0 102.24 27.37 23.22 o 7 11 0 1405.26 1365.08 168.41 o 8 11 0 1790.10 1774.87 197.46 o -2 12 0 1523.68 1616.88 121.70 o -1 12 0 295.74 279.27 48.71 o 0 12 0 715.18 536.28 113.88 o 1 12 0 2837.38 2865.93 157.49 o 2 12 0 2183.09 2329.90 138.48 o 3 12 0 95.85 78.09 23.35 o 4 12 0 3014.85 2974.21 245.00 o 5 12 0 2282.46 2111.85 202.45 o 6 12 0 854.26 709.99 117.24 o 7 12 0 13.27 59.05 47.69 o 1 13 0 2603.41 2761.82 271.84 o 2 13 0 1616.24 1747.69 126.24 o 3 13 0 4.77 32.93 28.97 o 4 13 0 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