data_2239739 _cell_angle_alpha 78.583 _cell_angle_beta 85.239 _cell_angle_gamma 76.342 _cell_length_a 7.3887 _cell_length_b 11.1147 _cell_length_c 11.7274 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7958 _[local]_cod_data_source_file hb00011sup2.hkl _[local]_cod_data_source_block 1 _shelx_title ' RS125c in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.87 _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 2 0 0 1733.68 1682.54 38.30 o 3 0 0 157.61 202.36 8.21 o 4 0 0 6759.34 7209.04 321.25 o 5 0 0 5.33 19.68 14.13 o 6 0 0 477.35 460.59 33.70 o 7 0 0 2489.95 2229.70 97.28 o 8 0 0 277.58 236.97 34.06 o -8 1 0 479.85 497.07 45.29 o -7 1 0 68.41 52.09 24.01 o -6 1 0 4.58 20.30 18.25 o -5 1 0 35.03 2.00 23.98 o -4 1 0 1580.14 1622.57 50.73 o -3 1 0 1945.89 2057.69 72.72 o -2 1 0 6187.85 6402.59 178.11 o -1 1 0 636.72 428.92 22.04 o 2 1 0 2808.50 2592.47 66.66 o 3 1 0 895.68 809.30 26.63 o 4 1 0 8680.64 8706.85 308.78 o 5 1 0 326.24 281.29 23.63 o 6 1 0 358.93 336.92 28.40 o 7 1 0 1353.28 1283.34 64.14 o 8 1 0 1213.57 1184.65 65.87 o 9 1 0 542.76 516.82 64.58 o -8 2 0 389.40 373.47 41.66 o -7 2 0 395.80 346.25 36.76 o -6 2 0 3242.01 3230.10 128.48 o -5 2 0 645.59 718.58 36.97 o -4 2 0 4649.06 5100.60 164.25 o -3 2 0 6.86 12.34 5.55 o -2 2 0 1055.63 1095.45 31.16 o -1 2 0 3025.91 3966.70 119.14 o 0 2 0 10419.64 11443.80 448.09 o 1 2 0 2784.94 2586.88 71.84 o 2 2 0 2441.28 2538.09 64.92 o 3 2 0 1512.72 1700.97 55.94 o 4 2 0 485.55 437.52 21.55 o 5 2 0 1310.92 1253.63 45.90 o 6 2 0 522.27 573.36 35.71 o 7 2 0 829.76 797.20 78.76 o 8 2 0 229.68 285.30 56.63 o 9 2 0 29.46 5.54 39.24 o -8 3 0 184.79 165.84 36.34 o -7 3 0 1028.75 1014.51 60.38 o -6 3 0 62.49 36.17 22.27 o -5 3 0 2086.74 2409.98 128.61 o -4 3 0 546.62 518.98 23.76 o -3 3 0 1585.51 1806.30 55.27 o -2 3 0 10292.09 10921.32 262.90 o -1 3 0 2324.19 3993.61 134.49 o 0 3 0 1679.12 1715.01 47.29 o 1 3 0 846.75 739.74 18.69 o 2 3 0 11107.29 11539.83 311.67 o 3 3 0 183.13 221.06 24.55 o 4 3 0 2296.02 2136.57 71.29 o 5 3 0 266.62 280.25 32.43 o 6 3 0 1728.61 1664.77 59.17 o 7 3 0 359.24 317.46 29.26 o 8 3 0 149.96 214.35 44.35 o 9 3 0 58.24 25.20 41.30 o -7 4 0 41.56 40.81 38.18 o -6 4 0 2214.73 2403.50 89.14 o -5 4 0 21.26 40.85 14.71 o -4 4 0 1517.69 1348.71 53.89 o -3 4 0 79.89 81.04 12.17 o -2 4 0 21.64 27.05 8.27 o -1 4 0 4423.87 6188.94 304.98 o 0 4 0 90.49 61.37 10.94 o 1 4 0 9416.50 9300.45 259.57 o 2 4 0 2766.47 2715.76 76.80 o 3 4 0 801.56 906.02 67.49 o 4 4 0 683.83 688.69 45.46 o 5 4 0 14.34 10.17 13.90 o 6 4 0 3619.78 3451.10 112.54 o 7 4 0 306.61 335.60 71.88 o 8 4 0 425.05 370.03 52.85 o 9 4 0 398.32 475.48 64.32 o -7 5 0 142.28 103.34 29.28 o -6 5 0 1738.70 1903.11 77.27 o -5 5 0 749.56 811.66 40.30 o -4 5 0 302.45 309.91 22.21 o -3 5 0 227.21 223.05 28.36 o -2 5 0 15620.64 18288.19 586.17 o -1 5 0 120.19 132.48 17.47 o 0 5 0 529.08 526.65 29.14 o 1 5 0 264.67 292.89 22.71 o 2 5 0 7796.93 7677.12 238.45 o 3 5 0 816.64 868.88 64.74 o 4 5 0 1142.90 1138.69 64.08 o 5 5 0 2491.52 2531.76 124.54 o 6 5 0 263.24 247.28 37.38 o 7 5 0 278.19 276.01 28.79 o 8 5 0 227.00 291.38 49.42 o 9 5 0 128.69 56.34 45.09 o -7 6 0 180.60 220.20 53.20 o -6 6 0 451.57 414.63 42.11 o -5 6 0 602.34 627.40 35.33 o -4 6 0 2009.24 1978.00 77.29 o -3 6 0 1660.83 1727.23 66.89 o -2 6 0 1511.85 1630.20 88.93 o -1 6 0 2859.89 2750.94 95.15 o 0 6 0 5746.56 5832.02 194.99 o 1 6 0 63.42 52.57 14.01 o 2 6 0 5157.34 4874.94 182.73 o 3 6 0 23.37 51.54 16.14 o 4 6 0 963.06 980.67 50.30 o 5 6 0 3324.65 3500.55 137.62 o 6 6 0 3366.20 3237.77 318.76 o 7 6 0 59.91 45.91 22.37 o 8 6 0 1.84 -1.16 57.97 o -6 7 0 2020.80 2104.64 133.05 o -5 7 0 241.90 321.38 93.65 o -4 7 0 547.63 549.20 39.12 o -3 7 0 81.86 116.66 22.72 o -2 7 0 1165.93 1162.75 48.37 o -1 7 0 2102.40 2165.13 113.41 o 0 7 0 3.79 -11.69 13.22 o 1 7 0 903.68 978.76 48.64 o 2 7 0 731.39 700.62 38.67 o 3 7 0 1875.58 1938.22 80.11 o 4 7 0 2407.86 2366.51 98.57 o 5 7 0 598.18 655.44 57.98 o 6 7 0 32.85 73.45 30.42 o 7 7 0 186.63 144.61 28.86 o 8 7 0 566.93 628.56 68.35 o -5 8 0 242.72 229.99 33.97 o -4 8 0 2592.51 2961.90 230.42 o -3 8 0 648.43 641.76 37.41 o -2 8 0 810.48 763.07 39.05 o -1 8 0 199.64 214.57 27.26 o 0 8 0 8125.76 7828.47 310.43 o 1 8 0 349.74 357.73 30.05 o 2 8 0 3521.41 3577.49 140.69 o 3 8 0 497.60 529.51 27.28 o 4 8 0 4233.99 4452.58 215.71 o 5 8 0 75.23 49.00 22.64 o 6 8 0 227.37 289.55 45.60 o 7 8 0 61.01 99.20 28.53 o 8 8 0 18.36 51.82 39.96 o -5 9 0 16.47 16.44 39.15 o -4 9 0 119.27 87.46 46.97 o -3 9 0 518.49 717.25 81.73 o -2 9 0 257.82 303.20 42.10 o -1 9 0 243.77 242.14 31.54 o 0 9 0 1530.75 1297.94 89.24 o 1 9 0 284.76 345.87 38.08 o 2 9 0 86.20 116.65 34.15 o 3 9 0 158.91 147.37 37.96 o 4 9 0 2769.63 2909.04 137.41 o 5 9 0 129.89 48.31 46.14 o 6 9 0 144.73 153.32 47.98 o 7 9 0 643.52 521.02 97.11 o 8 9 0 1397.65 1482.54 166.41 o -4 10 0 1854.49 1873.80 120.63 o -3 10 0 42.54 35.81 33.79 o -2 10 0 230.43 240.12 35.07 o -1 10 0 76.06 105.99 27.53 o 0 10 0 1252.76 1196.97 67.87 o 1 10 0 35.48 12.92 20.69 o 2 10 0 603.84 641.57 44.81 o 3 10 0 231.05 291.18 48.38 o 4 10 0 12.21 33.69 37.73 o 5 10 0 565.48 758.06 73.86 o 6 10 0 280.16 235.93 36.41 o 7 10 0 1.22 20.47 36.01 o -3 11 0 1067.75 967.52 80.77 o -2 11 0 1632.46 1545.68 209.99 o -1 11 0 485.00 478.81 45.57 o 0 11 0 2146.97 2045.20 106.22 o 1 11 0 91.69 90.43 35.29 o 2 11 0 508.86 568.43 46.15 o 3 11 0 309.92 380.83 57.64 o 4 11 0 1878.88 1794.22 116.54 o 5 11 0 34.90 -37.35 51.64 o 6 11 0 64.64 12.43 47.81 o -2 12 0 177.63 180.54 49.39 o -1 12 0 25.51 69.59 52.40 o 0 12 0 102.35 92.55 39.99 o 1 12 0 783.71 720.47 64.98 o 2 12 0 1319.35 1264.93 74.78 o 3 12 0 167.31 80.14 52.25 o 4 12 0 624.54 693.79 76.75 o 5 12 0 0.78 -33.45 45.18 o 0 13 0 165.32 62.84 45.75 o 1 13 0 285.73 363.09 46.01 o 2 13 0 563.87 539.64 73.29 o 3 13 0 86.47 32.29 48.96 o 4 13 0 377.39 348.26 132.87 o -3 -13 1 1688.36 1775.54 124.17 o -2 -13 1 43.82 30.24 37.46 o -1 -13 1 449.34 346.26 60.02 o -5 -12 1 13.69 6.04 48.50 o -4 -12 1 276.58 331.34 62.37 o -3 -12 1 968.01 1099.37 175.55 o -2 -12 1 1042.73 1044.54 88.39 o -1 -12 1 2.94 16.84 44.87 o 0 -12 1 61.35 62.28 33.31 o 1 -12 1 1116.30 1194.36 91.79 o 2 -12 1 161.05 93.04 62.56 o -6 -11 1 544.14 593.59 75.23 o -5 -11 1 61.97 47.35 48.78 o -4 -11 1 127.80 96.77 92.64 o -3 -11 1 563.99 478.59 41.84 o -2 -11 1 35.62 26.67 38.95 o -1 -11 1 294.91 262.62 35.78 o 0 -11 1 112.08 41.40 48.98 o 1 -11 1 1.02 2.58 37.74 o 2 -11 1 437.62 477.14 135.15 o 3 -11 1 726.42 727.01 71.73 o -7 -10 1 412.90 325.51 95.69 o -6 -10 1 821.25 839.57 81.57 o -5 -10 1 811.73 737.83 74.45 o -4 -10 1 1658.69 1658.39 116.97 o -3 -10 1 2305.03 2254.57 99.30 o -2 -10 1 1289.75 1299.92 69.03 o -1 -10 1 967.44 901.79 55.15 o 0 -10 1 0.35 -22.76 22.76 o 1 -10 1 2634.41 2635.78 121.35 o 2 -10 1 59.08 48.63 33.27 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124.96 o -3 -7 1 172.24 171.01 12.64 o -2 -7 1 822.01 903.44 45.68 o -1 -7 1 3451.72 3268.17 128.80 o 0 -7 1 451.36 468.42 42.02 o 1 -7 1 92.35 76.20 19.16 o 2 -7 1 841.91 880.09 39.09 o 3 -7 1 2722.42 3029.63 108.39 o 4 -7 1 4.57 6.08 13.26 o 5 -7 1 366.48 423.51 38.95 o 6 -7 1 609.24 680.85 101.11 o -8 -6 1 100.75 87.17 52.16 o -7 -6 1 178.30 180.28 38.74 o -6 -6 1 485.55 511.00 51.48 o -5 -6 1 9.10 17.39 19.01 o -4 -6 1 1170.01 1189.22 98.25 o -3 -6 1 7.44 3.74 9.71 o -2 -6 1 9.88 10.47 6.01 o -1 -6 1 2.91 10.34 12.52 o 0 -6 1 1831.08 1739.07 114.97 o 1 -6 1 1292.30 1203.30 46.60 o 2 -6 1 217.20 263.11 25.65 o 3 -6 1 3159.60 3258.84 113.45 o 4 -6 1 900.41 906.30 41.68 o 5 -6 1 978.25 1020.27 58.45 o 6 -6 1 102.92 78.84 29.56 o 7 -6 1 1654.80 1761.72 109.18 o -8 -5 1 279.95 334.41 51.90 o -7 -5 1 751.54 758.47 64.40 o -6 -5 1 817.73 808.57 74.62 o -5 -5 1 1886.85 1827.00 98.67 o -4 -5 1 358.75 364.88 60.99 o -3 -5 1 6132.71 5908.45 186.37 o -2 -5 1 56.11 48.02 6.44 o -1 -5 1 7779.93 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