data_2019861 _cell_angle_alpha 90.000 _cell_angle_beta 116.810 _cell_angle_gamma 90.000 _cell_length_a 18.3559 _cell_length_b 9.6747 _cell_length_c 10.3368 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.8501 _[local]_cod_data_source_file su5071Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' shelxl in space group C 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.98 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 -10 0 104.08 176.77 108.93 o 4 -10 0 381.55 716.58 143.37 o 6 -10 0 309.34 459.27 155.37 o 8 -10 0 30.89 69.47 88.62 o 3 -9 0 246.74 318.09 89.82 o 5 -9 0 357.20 398.21 131.10 o 7 -9 0 172.15 256.79 142.32 o 9 -9 0 150.73 240.69 146.34 o 11 -9 0 79.53 25.62 43.19 o 4 -8 0 433.86 275.95 95.79 o 6 -8 0 1062.26 1232.13 263.19 o 8 -8 0 323.12 366.44 174.71 o 10 -8 0 446.19 730.73 257.99 o 12 -8 0 265.59 402.56 180.93 o 5 -7 0 400.84 857.28 158.47 o 7 -7 0 1560.50 2002.46 374.18 o 9 -7 0 2963.22 3821.08 712.67 o 11 -7 0 288.51 373.75 142.28 o 13 -7 0 146.98 171.57 52.16 o 15 -7 0 85.16 80.78 40.40 o 0 -6 0 7086.79 6909.56 844.84 o 2 -6 0 4245.18 3985.62 717.68 o 4 -6 0 1337.76 1424.50 236.35 o 6 -6 0 1253.38 1597.09 293.82 o 8 -6 0 840.52 904.21 154.25 o 10 -6 0 1638.65 1942.98 319.58 o 12 -6 0 924.65 1306.56 251.31 o 14 -6 0 251.95 332.42 92.00 o 16 -6 0 35.60 66.40 35.38 o 1 -5 0 4021.38 4600.63 238.50 o 3 -5 0 3301.66 3527.01 192.94 o 5 -5 0 2805.50 2690.29 183.62 o 7 -5 0 1504.89 1654.04 136.93 o 9 -5 0 3314.94 3640.05 481.37 o 11 -5 0 249.17 217.15 58.77 o 13 -5 0 234.03 343.79 75.48 o 15 -5 0 195.73 244.11 103.98 o 17 -5 0 59.07 131.83 66.17 o 0 -4 0 6016.90 6514.85 424.65 o 2 -4 0 3253.70 3818.98 176.01 o 4 -4 0 1731.21 1877.19 98.86 o 6 -4 0 2681.13 2745.39 169.53 o 8 -4 0 963.29 1083.40 74.71 o 10 -4 0 319.91 240.60 49.71 o 12 -4 0 138.12 106.25 46.86 o 14 -4 0 397.06 463.62 123.83 o 16 -4 0 216.74 334.33 120.59 o 18 -4 0 22.31 46.84 35.13 o 1 -3 0 506.16 401.31 20.66 o 3 -3 0 1436.85 1161.93 62.60 o 5 -3 0 3059.42 3309.68 188.23 o 7 -3 0 506.13 488.37 35.15 o 9 -3 0 330.54 287.51 24.46 o 11 -3 0 9.54 7.30 26.80 o 13 -3 0 455.06 422.75 102.81 o 15 -3 0 626.27 664.07 212.63 o 17 -3 0 105.90 108.77 62.91 o 0 -2 0 42770.26 40154.32 3354.20 o 2 -2 0 927.33 782.92 50.29 o 4 -2 0 3626.46 3808.29 212.46 o 6 -2 0 2155.29 2156.86 106.21 o 8 -2 0 261.56 306.89 25.60 o 10 -2 0 662.17 492.74 42.43 o 12 -2 0 541.10 569.62 99.73 o 14 -2 0 467.50 410.28 100.56 o 16 -2 0 317.70 340.42 132.25 o 18 -2 0 218.07 213.74 129.13 o 1 -1 0 18253.98 22331.94 1218.27 o 3 -1 0 30112.51 35110.42 2019.83 o 5 -1 0 6666.68 6847.91 354.30 o 7 -1 0 5209.52 5283.54 260.44 o 9 -1 0 3424.66 3021.93 187.09 o 11 -1 0 1250.22 917.63 83.89 o 13 -1 0 336.26 291.34 87.48 o 15 -1 0 403.44 372.99 111.08 o 17 -1 0 91.00 67.69 53.13 o 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25.59 o 1 7 0 3803.73 3847.62 307.39 o 3 7 0 1387.42 1561.04 130.02 o 5 7 0 365.02 541.49 86.71 o 7 7 0 1497.28 1402.78 256.78 o 9 7 0 2935.56 2759.47 580.69 o 11 7 0 287.15 268.30 108.80 o 13 7 0 160.44 97.73 61.68 o 15 7 0 83.77 34.78 52.64 o 0 8 0 1608.65 2468.55 294.00 o 2 8 0 683.95 1115.07 110.84 o 4 8 0 426.80 596.51 94.14 o 6 8 0 1097.40 1061.81 129.75 o 8 8 0 336.88 324.99 69.44 o 10 8 0 438.86 520.31 165.89 o 12 8 0 258.52 231.62 139.27 o 1 9 0 15.07 32.30 27.55 o 3 9 0 273.09 279.95 79.67 o 5 9 0 391.77 400.47 76.53 o 7 9 0 186.10 202.06 80.57 o 9 9 0 149.45 165.00 48.95 o 11 9 0 84.59 51.75 75.27 o 0 10 0 129.74 117.12 42.75 o 2 10 0 133.45 145.98 46.42 o 4 10 0 414.47 692.27 202.07 o 6 10 0 319.92 325.45 198.84 o 8 10 0 34.89 49.78 58.62 o 1 11 0 251.35 370.15 90.88 o 3 11 0 162.05 413.59 136.21 o -5 -11 1 42.49 97.89 105.63 o -3 -11 1 240.10 392.28 148.25 o -1 -11 1 298.59 747.78 182.55 o 1 -11 1 187.10 82.56 63.49 o -8 -10 1 48.53 100.19 86.43 o -6 -10 1 86.08 123.31 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