data_2239740 _cell_angle_alpha 71.314 _cell_angle_beta 71.973 _cell_angle_gamma 84.630 _cell_length_a 9.3920 _cell_length_b 10.7100 _cell_length_c 13.2690 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.6659 _[local]_cod_data_source_file hb00012sup3.hkl _[local]_cod_data_source_block 2 _shelx_title ' RS125b in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.06 _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 11211.36 11440.18 133.63 o 3 0 0 1789.57 1829.98 21.57 o 4 0 0 968.96 932.18 24.14 o 5 0 0 1248.17 1282.68 64.13 o 6 0 0 3315.31 3454.89 59.87 o 7 0 0 228.19 260.31 17.25 o 8 0 0 5164.35 5091.92 121.15 o 9 0 0 348.71 450.21 110.53 o 10 0 0 1916.23 1747.55 75.15 o 11 0 0 26.14 2.44 25.15 o 12 0 0 377.95 455.62 92.01 o 13 0 0 370.49 383.71 52.73 o -13 1 0 142.41 116.39 70.56 o -12 1 0 956.74 904.83 76.10 o -11 1 0 73.54 91.35 31.85 o -10 1 0 11.02 35.97 25.19 o -9 1 0 94.67 96.48 26.10 o -8 1 0 43.32 23.50 13.38 o -7 1 0 622.42 600.53 19.43 o -6 1 0 6270.61 6365.65 104.53 o -5 1 0 7784.05 7730.30 171.93 o -4 1 0 8907.39 8745.29 180.10 o -3 1 0 42051.37 42801.17 395.20 o 2 1 0 1538.55 1583.14 15.86 o 3 1 0 2832.53 3017.86 28.88 o 4 1 0 4571.67 4598.91 57.13 o 5 1 0 13302.42 13255.28 141.05 o 6 1 0 1671.49 1665.99 36.43 o 7 1 0 1170.42 1134.44 35.37 o 8 1 0 2149.17 2101.95 72.48 o 9 1 0 412.73 386.88 42.02 o 10 1 0 3630.16 3688.71 111.23 o 11 1 0 6.00 31.48 27.29 o 12 1 0 710.22 740.64 98.16 o 13 1 0 119.76 152.52 40.91 o -13 2 0 16.15 -23.43 28.40 o -12 2 0 1.00 22.65 30.15 o -11 2 0 204.34 172.53 43.25 o -10 2 0 277.01 214.92 56.61 o -9 2 0 2147.84 2066.60 119.43 o -8 2 0 235.57 250.95 20.81 o -7 2 0 1428.68 1345.22 39.16 o -6 2 0 347.26 345.80 26.52 o -5 2 0 2085.53 2045.23 93.10 o -4 2 0 2877.85 3091.70 52.96 o -3 2 0 0.59 0.77 3.58 o -2 2 0 8658.06 9021.27 78.21 o -1 2 0 456.95 494.15 12.07 o 1 2 0 12937.67 13015.78 172.37 o 2 2 0 1359.43 1404.50 13.47 o 3 2 0 6383.16 6373.83 50.49 o 4 2 0 8226.09 8461.09 76.12 o 5 2 0 76.43 104.21 14.72 o 6 2 0 11320.45 11352.02 216.62 o 7 2 0 124.34 138.54 17.38 o 8 2 0 150.92 232.09 32.44 o 9 2 0 397.24 398.06 41.12 o 10 2 0 14.82 31.98 23.58 o 11 2 0 63.03 50.30 29.65 o 12 2 0 6.58 15.99 29.83 o 13 2 0 100.30 145.39 70.19 o -13 3 0 8.38 -6.86 42.50 o -12 3 0 1.11 8.77 30.31 o -11 3 0 192.56 171.67 50.59 o -10 3 0 187.24 199.33 46.17 o -9 3 0 424.93 332.32 48.15 o -8 3 0 1469.02 1440.25 43.90 o -7 3 0 729.67 699.09 25.87 o -6 3 0 224.10 217.08 15.44 o -5 3 0 577.50 543.08 24.44 o -4 3 0 2998.62 3015.52 48.01 o -3 3 0 3751.97 3758.90 48.11 o -2 3 0 2664.73 2781.22 31.88 o -1 3 0 268.61 279.07 7.35 o 0 3 0 651.87 638.82 11.54 o 1 3 0 3438.15 3523.82 30.73 o 2 3 0 2864.85 2854.11 26.51 o 3 3 0 6901.39 7291.18 60.10 o 4 3 0 239.41 223.96 9.26 o 5 3 0 647.94 646.21 23.36 o 6 3 0 3151.59 3151.52 51.88 o 7 3 0 17.20 13.37 13.28 o 8 3 0 25.84 20.91 15.85 o 9 3 0 40.00 29.23 23.14 o 10 3 0 368.73 374.43 59.97 o 11 3 0 838.41 950.28 85.31 o 12 3 0 501.24 473.17 94.36 o -12 4 0 1085.97 997.34 72.49 o -11 4 0 260.78 243.93 52.51 o -10 4 0 708.12 628.23 163.71 o -9 4 0 231.18 236.85 42.96 o -8 4 0 279.19 302.59 30.11 o -7 4 0 606.24 578.62 20.45 o -6 4 0 176.75 150.97 20.33 o -5 4 0 746.21 714.37 21.89 o -3 4 0 4.52 11.31 5.02 o -2 4 0 1971.30 1956.83 27.28 o -1 4 0 1213.63 1310.55 17.94 o 0 4 0 13.05 17.48 5.45 o 1 4 0 10480.28 10779.38 112.36 o 2 4 0 3106.47 3355.47 45.15 o 3 4 0 8488.08 8396.24 96.53 o 4 4 0 124.16 110.09 10.71 o 5 4 0 274.13 269.80 15.05 o 6 4 0 485.95 481.43 20.73 o 7 4 0 1905.70 1956.11 42.37 o 8 4 0 28.31 24.56 15.76 o 9 4 0 530.43 570.04 38.03 o 10 4 0 454.29 454.38 88.45 o 11 4 0 360.61 490.48 87.64 o 12 4 0 156.28 169.38 71.07 o -12 5 0 20.20 100.91 108.95 o -11 5 0 540.19 425.06 69.05 o -10 5 0 15.79 -2.96 32.58 o -9 5 0 452.43 460.54 56.74 o -8 5 0 1211.37 1173.08 46.36 o -7 5 0 1.02 -3.08 13.67 o -6 5 0 3974.19 3735.18 62.97 o -5 5 0 278.41 299.26 16.71 o -4 5 0 5022.19 5067.94 87.09 o -3 5 0 3786.58 3745.62 53.00 o -2 5 0 6318.76 6489.80 76.65 o -1 5 0 6844.86 6818.39 81.05 o 0 5 0 155.50 128.73 11.39 o 1 5 0 16.73 12.82 4.99 o 2 5 0 1889.41 2009.12 31.80 o 3 5 0 402.85 411.94 25.72 o 4 5 0 506.63 578.56 23.96 o 5 5 0 77.39 53.27 12.12 o 6 5 0 655.11 623.98 27.54 o 7 5 0 828.72 827.43 28.70 o 8 5 0 2959.40 2886.73 119.92 o 9 5 0 739.86 759.34 41.96 o 10 5 0 371.69 325.94 48.38 o 11 5 0 58.84 122.36 63.77 o 12 5 0 26.32 57.84 63.68 o -12 6 0 536.98 582.50 80.97 o -11 6 0 635.35 620.20 77.07 o -10 6 0 973.27 1027.03 87.15 o -9 6 0 861.76 765.52 71.33 o -8 6 0 1836.56 1810.80 59.88 o -7 6 0 141.87 133.20 22.88 o -6 6 0 7537.05 7393.62 118.56 o -5 6 0 2107.71 2080.81 45.69 o -4 6 0 6712.39 6617.81 99.02 o -3 6 0 0.02 -5.94 6.43 o -2 6 0 1982.12 2017.66 46.89 o -1 6 0 349.77 359.56 16.10 o 0 6 0 242.16 222.98 15.62 o 1 6 0 4258.91 4613.83 73.69 o 2 6 0 14121.94 14033.17 204.52 o 3 6 0 265.37 233.28 15.71 o 4 6 0 16896.53 16639.16 248.09 o 5 6 0 47.82 38.29 12.53 o 6 6 0 3492.27 3420.38 71.44 o 7 6 0 461.65 544.47 33.35 o 8 6 0 272.76 266.56 21.50 o 9 6 0 760.24 700.34 143.94 o 10 6 0 120.93 146.02 49.60 o 11 6 0 8.87 -1.80 52.04 o -11 7 0 10.78 -6.90 37.20 o -10 7 0 1455.07 1539.95 102.61 o -9 7 0 399.53 405.06 59.77 o -8 7 0 1998.20 1910.80 76.23 o -7 7 0 275.68 233.07 57.52 o -6 7 0 10.87 18.16 16.66 o -5 7 0 569.06 604.17 27.42 o -4 7 0 937.49 977.91 33.35 o -3 7 0 459.66 472.44 16.61 o -2 7 0 7655.54 7494.19 94.89 o -1 7 0 11798.48 11947.81 136.58 o 0 7 0 9882.90 9811.92 172.37 o 1 7 0 5828.08 5574.81 107.62 o 2 7 0 3634.93 3603.75 68.80 o 3 7 0 67.94 64.44 11.29 o 4 7 0 933.95 911.17 39.68 o 5 7 0 82.48 104.84 19.72 o 6 7 0 2222.56 2354.64 107.15 o 7 7 0 860.97 779.87 43.80 o 8 7 0 492.77 596.65 72.98 o 9 7 0 1317.70 1343.50 76.16 o 10 7 0 75.64 114.08 38.61 o 11 7 0 27.73 -4.04 36.02 o -11 8 0 17.10 44.23 42.79 o -10 8 0 0.32 38.89 39.57 o -9 8 0 98.06 71.83 42.21 o -8 8 0 6.58 40.75 23.87 o -7 8 0 722.15 669.22 53.49 o -6 8 0 104.17 73.22 23.84 o -5 8 0 4348.12 4187.59 103.42 o -4 8 0 381.71 364.37 20.87 o -3 8 0 2595.63 2483.94 48.07 o -2 8 0 836.39 830.57 26.78 o -1 8 0 74.18 78.11 12.16 o 0 8 0 448.31 410.19 20.02 o 1 8 0 225.22 214.74 22.42 o 2 8 0 884.42 903.31 57.79 o 3 8 0 1277.79 1200.65 44.97 o 4 8 0 4.99 1.97 15.18 o 5 8 0 1594.14 1537.15 56.07 o 6 8 0 74.61 44.09 20.60 o 7 8 0 89.13 75.14 23.83 o 8 8 0 1014.23 1192.46 50.55 o 9 8 0 259.39 264.97 66.39 o 10 8 0 1633.34 1672.01 97.44 o 11 8 0 15.32 43.25 49.58 o -10 9 0 15.97 36.49 46.24 o -9 9 0 692.42 783.13 83.28 o -8 9 0 122.62 164.17 32.39 o -7 9 0 442.86 396.47 88.84 o -6 9 0 9.59 9.71 20.54 o -5 9 0 19.91 11.08 16.67 o -4 9 0 884.57 849.85 30.57 o -3 9 0 88.68 99.79 14.81 o -2 9 0 473.02 459.99 23.16 o -1 9 0 433.81 420.82 22.11 o 0 9 0 817.28 832.75 37.21 o 1 9 0 1013.95 983.82 43.16 o 2 9 0 317.05 345.94 49.05 o 3 9 0 1054.58 964.12 44.08 o 4 9 0 292.58 300.65 50.98 o 5 9 0 576.02 584.24 39.71 o 6 9 0 1583.38 1612.49 69.16 o 7 9 0 559.38 588.66 46.28 o 8 9 0 81.44 89.50 29.12 o 9 9 0 0.40 29.93 40.48 o 10 9 0 156.00 153.12 59.42 o -9 10 0 140.43 150.28 57.56 o -8 10 0 711.11 595.86 288.82 o -7 10 0 7.64 34.41 44.06 o -6 10 0 192.76 203.29 37.60 o -5 10 0 100.42 122.02 22.56 o -4 10 0 813.73 746.67 37.13 o -3 10 0 766.72 768.56 36.35 o -2 10 0 1431.82 1379.29 44.73 o -1 10 0 95.42 117.92 21.15 o 0 10 0 220.99 269.40 23.12 o 1 10 0 54.36 45.55 15.36 o 2 10 0 293.77 306.30 30.97 o 3 10 0 517.74 460.53 36.44 o 4 10 0 3.81 13.22 19.13 o 5 10 0 939.23 794.95 48.00 o 6 10 0 30.07 10.65 22.16 o 7 10 0 465.84 463.28 44.51 o 8 10 0 125.19 121.38 33.84 o 9 10 0 23.24 18.02 43.77 o 10 10 0 22.82 15.60 48.92 o -9 11 0 164.01 179.23 65.49 o -8 11 0 20.31 49.01 76.22 o -7 11 0 903.47 1006.91 51.87 o -6 11 0 41.91 59.22 27.93 o -5 11 0 864.43 875.32 52.39 o -4 11 0 585.89 634.94 43.00 o -3 11 0 50.95 60.67 22.03 o 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46.20 20.39 o 0 13 0 298.59 304.20 43.29 o 1 13 0 9.98 -1.58 22.69 o 2 13 0 1597.38 1694.05 73.01 o 3 13 0 1752.73 1774.83 76.43 o 4 13 0 1163.43 1118.18 65.57 o 5 13 0 552.42 485.78 50.18 o 6 13 0 101.56 70.32 34.62 o -5 14 0 22.08 36.09 35.21 o -4 14 0 247.49 186.04 43.05 o -3 14 0 563.78 482.57 69.44 o -2 14 0 215.62 207.14 63.68 o -1 14 0 1155.72 1088.78 103.50 o 0 14 0 42.98 41.05 46.81 o 1 14 0 876.56 775.68 90.89 o 2 14 0 207.17 290.20 41.97 o 3 14 0 37.71 50.60 31.47 o 4 14 0 756.76 852.55 79.99 o 5 14 0 0.78 16.75 42.90 o -4 -14 1 431.10 412.52 67.38 o -3 -14 1 36.74 16.20 31.17 o -2 -14 1 24.22 21.00 29.66 o -1 -14 1 137.15 70.93 47.11 o 0 -14 1 882.29 1032.52 103.37 o 1 -14 1 55.54 69.92 51.42 o 2 -14 1 67.37 25.54 52.08 o 3 -14 1 139.52 227.66 63.90 o 4 -14 1 4.46 58.37 52.08 o -6 -13 1 27.11 -29.82 29.82 o -5 -13 1 39.15 30.46 31.94 o -4 -13 1 395.86 382.88 47.46 o -3 -13 1 196.31 228.36 40.04 o -2 -13 1 54.88 39.60 34.13 o -1 -13 1 94.83 79.93 29.86 o 0 -13 1 16.48 -3.54 24.14 o 1 -13 1 435.92 471.43 50.56 o 2 -13 1 63.94 61.76 28.87 o 3 -13 1 216.17 208.54 30.49 o 4 -13 1 91.21 99.28 28.12 o 5 -13 1 482.51 455.70 53.32 o 6 -13 1 45.48 7.03 32.74 o -7 -12 1 896.32 732.27 60.93 o -6 -12 1 205.76 267.21 42.32 o -5 -12 1 27.65 33.30 29.01 o -4 -12 1 17.09 13.05 24.38 o -3 -12 1 313.20 325.74 42.41 o -2 -12 1 7.51 21.93 23.42 o -1 -12 1 8.95 -17.55 21.65 o 0 -12 1 599.93 565.48 117.76 o 1 -12 1 1613.08 1531.43 52.29 o 2 -12 1 1032.42 994.39 57.73 o 3 -12 1 397.85 394.72 38.73 o 4 -12 1 284.72 289.93 55.11 o 5 -12 1 4.88 33.29 26.30 o 6 -12 1 129.14 111.93 53.44 o 7 -12 1 4.26 307.96 218.30 o 8 -12 1 36.87 9.89 50.37 o -8 -11 1 3.62 21.80 41.88 o -7 -11 1 381.12 412.93 75.66 o -6 -11 1 23.73 38.31 28.08 o -5 -11 1 176.12 234.56 35.26 o -4 -11 1 1323.94 1344.03 62.58 o -3 -11 1 26.39 28.69 23.29 o -2 -11 1 4401.42 4258.76 107.74 o -1 -11 1 372.96 372.79 36.20 o 0 -11 1 465.64 440.51 29.13 o 1 -11 1 6.88 0.79 18.35 o 2 -11 1 36.11 49.88 18.55 o 3 -11 1 274.20 295.40 36.42 o 4 -11 1 246.27 233.17 27.76 o 5 -11 1 25.04 1.76 19.31 o 6 -11 1 1050.48 1058.01 51.39 o 7 -11 1 328.66 328.52 37.03 o 8 -11 1 581.92 603.68 56.73 o 9 -11 1 0.26 -7.80 31.98 o -9 -10 1 110.42 141.26 57.49 o -8 -10 1 163.44 153.96 52.92 o -7 -10 1 523.49 572.47 48.25 o -6 -10 1 1723.50 1686.92 69.10 o -5 -10 1 861.89 975.35 52.93 o -4 -10 1 547.79 591.73 52.28 o -3 -10 1 6.57 4.98 18.71 o -2 -10 1 170.68 144.62 18.62 o -1 -10 1 197.61 163.91 34.04 o 0 -10 1 576.37 578.56 34.92 o 1 -10 1 1567.35 1600.84 48.13 o 2 -10 1 1968.38 1908.84 78.42 o 3 -10 1 2523.41 2621.45 65.02 o 4 -10 1 1483.10 1501.65 51.11 o 5 -10 1 223.23 191.48 25.89 o 6 -10 1 1608.37 1665.19 59.14 o 7 -10 1 13.50 42.27 50.24 o 8 -10 1 1652.24 1538.38 76.63 o 9 -10 1 4.52 67.93 43.48 o 10 -10 1 221.84 230.08 144.73 o -10 -9 1 273.99 187.58 62.01 o -9 -9 1 912.63 745.35 84.69 o -8 -9 1 87.13 23.07 38.76 o -7 -9 1 66.91 71.24 26.45 o -6 -9 1 166.73 156.21 28.85 o -5 -9 1 5.98 21.74 19.54 o -4 -9 1 125.72 141.93 33.64 o -3 -9 1 2500.18 2500.73 100.45 o -2 -9 1 497.69 379.29 47.91 o -1 -9 1 8175.60 7978.21 142.81 o 0 -9 1 84.43 110.94 16.31 o 1 -9 1 3763.74 3719.81 85.44 o 2 -9 1 1136.07 1168.31 39.49 o 3 -9 1 1115.64 1111.55 39.93 o 4 -9 1 2679.62 2749.92 70.29 o 5 -9 1 1349.23 1406.45 49.19 o 6 -9 1 225.86 226.43 61.88 o 7 -9 1 1232.90 1195.34 86.08 o 8 -9 1 113.23 107.01 72.00 o 9 -9 1 503.26 510.33 136.64 o 10 -9 1 6.77 -35.60 35.60 o -10 -8 1 125.96 127.92 44.51 o -9 -8 1 18.04 6.33 29.77 o -8 -8 1 109.92 178.03 37.95 o -7 -8 1 1090.54 1144.06 55.63 o -6 -8 1 782.95 776.96 56.17 o -5 -8 1 3127.78 3139.72 82.96 o -4 -8 1 1105.03 1097.16 46.98 o -3 -8 1 1053.14 1049.84 44.17 o -2 -8 1 1.97 2.01 9.23 o -1 -8 1 2682.13 2670.55 59.49 o 0 -8 1 1666.03 1567.13 41.00 o 1 -8 1 1506.88 1473.12 40.36 o 2 -8 1 4.02 10.22 11.09 o 3 -8 1 547.77 561.42 28.46 o 4 -8 1 2234.69 2185.93 55.50 o 5 -8 1 498.60 494.11 38.68 o 6 -8 1 3.52 9.19 19.58 o 7 -8 1 1584.68 1495.94 65.34 o 8 -8 1 426.11 410.82 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