data_2240763 _cell_angle_alpha 105.757 _cell_angle_beta 104.501 _cell_angle_gamma 97.911 _cell_length_a 7.9580 _cell_length_b 9.0800 _cell_length_c 13.5910 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.8069 _cod_data_source_file gk26312sup3.hkl _cod_data_source_block 2 _shelx_title ' k15_27 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.17 _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 0 642.25 649.22 70.64 o 2 0 0 153.85 143.11 32.26 o 3 0 0 2295.42 2004.28 114.95 o 4 0 0 1067.53 1070.21 112.93 o 5 0 0 7275.82 7027.82 450.24 o 6 0 0 19.42 11.69 26.56 o 7 0 0 338.16 444.38 66.03 o 8 0 0 215.83 545.38 566.75 o 9 0 0 400.72 607.89 290.18 o -9 1 0 237.48 648.40 329.69 o -8 1 0 1213.13 1413.54 142.77 o -7 1 0 661.10 632.67 82.41 o -6 1 0 1998.91 1960.16 188.20 o -5 1 0 14386.96 14409.93 900.79 o -4 1 0 296.14 286.17 67.04 o -3 1 0 769.82 886.47 102.34 o -2 1 0 13362.84 12552.79 873.00 o -1 1 0 3002.18 2832.79 199.73 o 0 1 0 4108.35 4590.41 236.94 o 1 1 0 11.19 -7.20 7.20 o 2 1 0 23506.05 22361.98 1170.73 o 3 1 0 150.05 165.29 27.86 o 4 1 0 13702.89 13540.28 944.25 o 5 1 0 1887.94 1958.28 122.80 o 6 1 0 2.82 45.40 25.38 o 7 1 0 4197.87 3869.14 385.10 o 8 1 0 19.61 106.13 192.05 o 9 1 0 515.86 586.74 222.86 o -9 2 0 23.64 10.57 56.72 o -8 2 0 737.84 765.04 128.37 o -7 2 0 135.90 135.70 41.31 o -6 2 0 7379.94 7063.53 515.64 o -5 2 0 185.57 222.79 55.06 o -4 2 0 9.02 21.48 18.31 o -3 2 0 10701.17 9970.79 691.03 o -2 2 0 47.68 58.03 21.70 o -1 2 0 41595.44 45342.50 3063.28 o 0 2 0 1018.11 1115.53 150.42 o 1 2 0 4978.73 4865.60 277.28 o 2 2 0 16016.63 15234.89 1042.06 o 3 2 0 1064.97 1134.14 92.93 o 4 2 0 1843.84 1933.30 117.42 o 5 2 0 336.62 349.65 43.63 o 6 2 0 1696.63 1688.66 161.22 o 7 2 0 844.91 701.98 102.38 o 8 2 0 280.47 261.54 190.44 o -9 3 0 10.07 -41.00 41.00 o -8 3 0 1645.34 1666.38 160.06 o -7 3 0 273.76 282.65 85.82 o -6 3 0 3542.56 3376.06 261.04 o -5 3 0 160.54 184.30 42.90 o -4 3 0 5937.19 5655.17 400.55 o -3 3 0 4458.51 3666.31 262.15 o -2 3 0 1265.15 1218.10 98.02 o -1 3 0 1.90 -6.08 21.20 o 0 3 0 22.35 18.08 15.28 o 1 3 0 11891.70 11479.42 648.88 o 2 3 0 3329.18 2905.00 172.74 o 3 3 0 3561.15 3329.64 202.69 o 4 3 0 423.67 479.74 44.23 o 5 3 0 1.48 25.57 43.20 o 6 3 0 8045.06 7407.43 543.43 o 7 3 0 922.66 1101.49 188.79 o 8 3 0 27.26 11.33 82.41 o -9 4 0 2146.93 2797.13 656.46 o -8 4 0 432.01 582.28 91.71 o -7 4 0 812.87 940.48 148.97 o -6 4 0 0.03 63.48 37.24 o -5 4 0 6.56 26.56 36.27 o -4 4 0 14267.32 12628.36 893.92 o -3 4 0 1288.78 1140.77 97.61 o -2 4 0 5969.79 5678.94 400.12 o -1 4 0 403.57 481.39 41.22 o 0 4 0 1720.02 1877.12 171.76 o 1 4 0 13804.92 14175.01 803.64 o 2 4 0 365.93 433.05 41.49 o 3 4 0 22.80 16.36 24.24 o 4 4 0 899.09 921.54 72.47 o 5 4 0 1702.22 1575.05 352.03 o 6 4 0 724.34 265.11 311.55 o 7 4 0 11.37 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88.59 176.95 102.27 o -5 10 0 20.91 -62.40 114.32 o -4 10 0 867.32 1136.74 158.04 o -3 10 0 51.25 -3.89 52.46 o -2 10 0 820.03 967.27 135.78 o -1 10 0 1071.86 971.20 159.04 o 0 10 0 540.75 363.61 130.84 o 1 10 0 18.83 -15.81 104.93 o -2 -10 1 676.24 644.13 179.74 o -1 -10 1 5.19 25.89 188.16 o 0 -10 1 1066.99 869.74 145.97 o 1 -10 1 1638.45 1349.84 228.00 o 2 -10 1 235.08 285.54 131.81 o 3 -10 1 795.11 1104.32 132.67 o 4 -10 1 22.69 -52.73 52.73 o 5 -10 1 643.34 474.52 90.59 o -3 -9 1 647.16 558.63 155.78 o -2 -9 1 337.41 437.64 123.39 o -1 -9 1 5.35 64.18 84.73 o 0 -9 1 555.38 521.32 114.16 o 1 -9 1 843.89 1057.56 94.70 o 2 -9 1 238.04 268.10 57.25 o 3 -9 1 284.88 212.27 58.54 o 4 -9 1 414.61 305.07 74.26 o 5 -9 1 2948.92 3071.64 331.31 o 6 -9 1 65.68 74.95 67.69 o -5 -8 1 1189.19 796.04 150.27 o -4 -8 1 7.16 103.68 84.68 o -3 -8 1 295.24 370.35 111.13 o -2 -8 1 19.33 50.86 79.89 o -1 -8 1 2276.87 2267.10 491.62 o 0 -8 1 7006.29 6873.62 402.53 o 1 -8 1 0.11 8.62 48.81 o 2 -8 1 2.00 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780.13 120.15 o 7 -6 1 594.51 737.55 144.44 o 8 -6 1 141.29 171.10 60.94 o -7 -5 1 620.06 161.50 118.86 o -6 -5 1 932.39 597.36 165.82 o -5 -5 1 59.27 45.44 201.44 o -4 -5 1 1831.84 1779.97 180.91 o -3 -5 1 1212.30 1382.65 146.92 o -2 -5 1 272.96 271.39 72.92 o -1 -5 1 60.61 59.38 21.46 o 0 -5 1 466.43 549.35 48.03 o 1 -5 1 19083.46 19681.53 1132.99 o 2 -5 1 662.61 625.78 55.68 o 3 -5 1 859.87 812.60 84.55 o 4 -5 1 21.88 58.76 54.41 o 5 -5 1 1398.66 1561.32 150.43 o 6 -5 1 9606.21 8989.59 656.61 o 7 -5 1 29.51 57.95 88.41 o 8 -5 1 97.97 28.47 136.67 o 9 -5 1 277.44 291.30 78.69 o -8 -4 1 40.14 -68.42 706.01 o -7 -4 1 450.76 202.50 80.86 o -6 -4 1 587.82 740.83 166.68 o -5 -4 1 1595.44 1575.39 163.92 o -4 -4 1 8095.36 7875.58 674.24 o -3 -4 1 42.09 89.19 109.79 o -2 -4 1 4404.37 4475.68 244.44 o -1 -4 1 4025.39 3710.32 202.77 o 0 -4 1 6541.92 6539.62 381.00 o 1 -4 1 11457.76 11456.11 657.35 o 2 -4 1 1700.65 1661.05 129.93 o 3 -4 1 715.20 728.04 78.09 o 4 -4 1 585.66 578.69 69.02 o 5 -4 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