data_2240641 _cell_angle_alpha 90.000 _cell_angle_beta 91.222 _cell_angle_gamma 90.000 _cell_length_a 38.3346 _cell_length_b 8.0744 _cell_length_c 16.1659 _exptl_crystal_F_000 2032.00 _reflns_d_resolution_high 0.8073 _cod_data_source_file sj5456RSTNsup4.hkl _cod_data_source_block RSTN _shelx_title ' RSTN in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.46 _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 1 -9 0 17.54 22.94 12.08 o 3 -9 0 51.02 76.86 13.82 o 5 -9 0 205.79 217.43 18.51 o 7 -9 0 82.61 99.05 13.93 o 9 -9 0 69.69 73.27 12.98 o 11 -9 0 79.69 115.08 15.86 o 13 -9 0 48.13 58.04 10.95 o 15 -9 0 53.18 74.93 10.63 o 17 -9 0 362.56 409.09 19.20 o 19 -9 0 73.24 73.44 16.26 o 0 -8 0 257.95 272.08 26.91 o 2 -8 0 269.90 222.73 18.00 o 4 -8 0 33.29 27.49 12.48 o 6 -8 0 228.97 231.55 17.99 o 8 -8 0 10.56 -4.44 9.71 o 10 -8 0 354.56 321.80 20.66 o 12 -8 0 517.75 484.80 22.66 o 14 -8 0 476.47 456.23 21.77 o 16 -8 0 469.78 523.54 23.10 o 18 -8 0 57.42 62.84 10.25 o 20 -8 0 533.75 487.99 26.14 o 22 -8 0 441.96 399.20 22.05 o 24 -8 0 6.16 14.72 9.96 o 26 -8 0 209.22 195.92 18.95 o 28 -8 0 148.78 182.25 22.86 o 1 -7 0 52.75 43.74 9.21 o 3 -7 0 374.87 432.30 18.00 o 5 -7 0 352.01 389.03 17.48 o 7 -7 0 488.54 513.73 19.48 o 9 -7 0 742.86 658.01 21.44 o 11 -7 0 1763.09 1854.44 47.53 o 13 -7 0 101.42 110.26 10.45 o 15 -7 0 393.59 424.06 16.10 o 17 -7 0 681.16 602.33 17.09 o 19 -7 0 283.58 216.81 18.45 o 21 -7 0 499.59 516.71 25.57 o 23 -7 0 723.68 661.48 30.71 o 25 -7 0 110.68 120.64 17.96 o 27 -7 0 38.32 42.12 16.98 o 29 -7 0 363.28 404.97 30.60 o 31 -7 0 72.26 77.10 20.08 o 33 -7 0 303.62 304.57 19.34 o 0 -6 0 1919.19 2307.73 55.44 o 2 -6 0 514.85 544.48 16.35 o 4 -6 0 622.86 548.15 15.96 o 6 -6 0 705.71 710.82 23.42 o 8 -6 0 513.50 509.12 15.04 o 10 -6 0 1618.44 1549.47 27.64 o 12 -6 0 1000.24 992.81 20.99 o 14 -6 0 580.68 541.50 15.34 o 16 -6 0 15.70 27.12 8.11 o 18 -6 0 72.81 122.39 9.66 o 20 -6 0 182.47 156.44 11.96 o 22 -6 0 250.61 247.36 14.31 o 24 -6 0 478.40 482.48 15.65 o 26 -6 0 0.42 13.87 9.59 o 28 -6 0 15.93 33.98 9.89 o 30 -6 0 154.32 170.87 19.49 o 32 -6 0 664.32 640.21 27.03 o 34 -6 0 97.44 101.34 12.99 o 36 -6 0 4.80 23.30 8.99 o 1 -5 0 4358.68 4985.07 59.13 o 3 -5 0 481.78 477.42 12.78 o 5 -5 0 515.96 576.18 15.29 o 7 -5 0 1903.75 2000.71 29.34 o 9 -5 0 347.99 361.81 11.62 o 11 -5 0 140.93 127.35 8.98 o 13 -5 0 130.94 135.57 8.88 o 15 -5 0 171.26 185.35 10.09 o 17 -5 0 971.50 1049.56 21.42 o 19 -5 0 1360.07 1458.64 27.08 o 21 -5 0 652.96 744.12 23.92 o 23 -5 0 1460.05 1530.29 30.65 o 25 -5 0 1527.11 1334.70 34.13 o 27 -5 0 1118.43 1036.14 30.13 o 29 -5 0 772.22 756.78 28.78 o 31 -5 0 26.17 9.74 10.48 o 33 -5 0 201.26 194.43 17.80 o 35 -5 0 125.45 153.57 16.59 o 37 -5 0 160.15 187.86 17.94 o 39 -5 0 391.38 417.84 25.64 o 0 -4 0 6755.56 6801.96 102.14 o 2 -4 0 18482.39 19826.46 187.48 o 4 -4 0 309.83 311.12 19.51 o 6 -4 0 9644.20 10031.39 98.20 o 8 -4 0 2404.29 2558.09 33.31 o 10 -4 0 701.19 739.00 17.52 o 12 -4 0 130.80 126.77 6.47 o 14 -4 0 642.18 580.42 12.96 o 16 -4 0 1520.78 1446.76 24.86 o 18 -4 0 163.99 187.24 8.98 o 20 -4 0 338.80 401.84 13.15 o 22 -4 0 421.87 391.61 14.77 o 24 -4 0 2015.08 1976.76 41.32 o 26 -4 0 160.99 120.36 11.42 o 28 -4 0 291.87 328.39 16.32 o 30 -4 0 1749.95 1632.36 45.16 o 32 -4 0 242.25 168.14 17.54 o 34 -4 0 410.73 429.58 24.87 o 36 -4 0 617.87 588.76 27.72 o 38 -4 0 2.22 15.89 11.12 o 40 -4 0 3.28 29.62 10.82 o 42 -4 0 121.36 153.43 20.06 o 1 -3 0 14090.71 14996.32 137.25 o 3 -3 0 627.34 576.74 12.85 o 5 -3 0 3345.70 3681.66 38.59 o 7 -3 0 2789.24 3122.03 37.51 o 9 -3 0 7821.59 8132.09 96.92 o 11 -3 0 1450.15 1377.55 21.98 o 13 -3 0 8956.65 9343.63 100.15 o 15 -3 0 91.82 86.98 6.19 o 17 -3 0 1161.08 1296.25 21.95 o 19 -3 0 2701.89 2841.54 43.97 o 21 -3 0 780.76 827.53 20.96 o 23 -3 0 1036.01 1135.51 27.01 o 25 -3 0 737.59 809.96 23.89 o 27 -3 0 57.65 69.60 10.28 o 29 -3 0 267.76 334.56 17.28 o 31 -3 0 1506.08 1447.74 41.22 o 33 -3 0 650.29 633.92 27.51 o 35 -3 0 1255.42 1277.14 40.41 o 37 -3 0 1091.80 974.31 35.89 o 39 -3 0 53.29 92.47 15.17 o 41 -3 0 21.92 17.22 12.66 o 43 -3 0 107.87 124.33 19.13 o 45 -3 0 266.04 290.81 31.71 o 0 -2 0 52685.61 57435.33 771.92 o 2 -2 0 180980.59 185234.75 1546.43 o 4 -2 0 13321.22 13407.46 126.20 o 6 -2 0 26569.33 25597.31 256.38 o 8 -2 0 24207.29 25484.82 270.76 o 10 -2 0 2276.22 2274.48 27.22 o 12 -2 0 8799.91 8369.12 86.54 o 14 -2 0 667.50 487.96 12.03 o 16 -2 0 3296.89 3796.70 49.61 o 18 -2 0 9317.84 9849.68 117.83 o 20 -2 0 1055.26 1003.48 29.61 o 22 -2 0 405.20 429.94 13.11 o 24 -2 0 176.04 173.50 10.62 o 26 -2 0 2466.11 2273.86 45.76 o 28 -2 0 749.28 683.36 21.89 o 30 -2 0 789.37 788.73 22.41 o 32 -2 0 3266.57 3142.25 68.73 o 34 -2 0 5046.17 4493.61 90.41 o 36 -2 0 317.49 318.10 21.79 o 38 -2 0 386.95 397.32 28.22 o 40 -2 0 227.65 224.19 22.95 o 42 -2 0 217.44 269.90 36.68 o 44 -2 0 15.34 10.99 13.10 o 46 -2 0 48.09 38.73 15.22 o 3 -1 0 21175.44 17892.38 221.04 o 5 -1 0 25972.27 27124.46 284.12 o 7 -1 0 119686.87 111321.35 1019.18 o 9 -1 0 50935.38 47469.68 482.48 o 11 -1 0 8739.81 8954.84 87.19 o 13 -1 0 7782.67 7329.22 72.02 o 15 -1 0 3420.19 3156.53 38.39 o 17 -1 0 10935.71 11563.76 126.62 o 19 -1 0 51.22 70.08 7.48 o 21 -1 0 2303.38 2635.02 36.97 o 23 -1 0 962.19 880.67 17.41 o 25 -1 0 1194.27 1160.12 24.32 o 27 -1 0 2074.32 2228.78 41.79 o 29 -1 0 420.24 504.30 22.55 o 31 -1 0 312.60 334.78 16.49 o 33 -1 0 836.78 781.98 29.72 o 35 -1 0 1835.99 1731.79 46.66 o 37 -1 0 842.08 942.14 38.39 o 39 -1 0 26.30 41.19 14.97 o 41 -1 0 301.21 243.99 23.21 o 43 -1 0 89.06 149.01 23.90 o 45 -1 0 320.39 303.20 26.21 o 47 -1 0 196.27 211.06 23.16 o 6 0 0 18921.95 15381.83 253.08 o 8 0 0 13774.49 9905.33 99.19 o 10 0 0 5236.86 6515.88 66.67 o 12 0 0 21.99 30.62 3.08 o 14 0 0 519.51 512.25 10.72 o 16 0 0 8203.66 9568.60 146.79 o 18 0 0 3687.41 3399.54 56.02 o 20 0 0 1315.73 1435.95 30.64 o 22 0 0 3088.91 3316.75 53.84 o 24 0 0 0.07 19.17 5.34 o 26 0 0 2371.79 2406.01 40.76 o 28 0 0 1229.74 1222.54 26.94 o 30 0 0 3138.57 3348.36 55.36 o 32 0 0 5464.02 5026.44 87.14 o 34 0 0 2662.85 2896.81 58.08 o 36 0 0 6.35 -5.56 11.83 o 38 0 0 4.22 -5.76 11.87 o 40 0 0 8.70 34.86 18.83 o 42 0 0 119.20 57.69 15.96 o 44 0 0 3.87 36.46 13.15 o 46 0 0 4.19 23.10 13.32 o 1 1 0 5303.37 4005.85 248.33 o 3 1 0 21179.25 19478.41 297.22 o 5 1 0 25993.60 27891.74 286.36 o 7 1 0 119652.84 113224.73 1017.93 o 9 1 0 50928.28 47584.25 486.79 o 11 1 0 8738.40 9033.94 95.83 o 13 1 0 7780.57 7366.67 84.44 o 15 1 0 3413.90 3140.64 48.74 o 17 1 0 10944.80 11817.68 159.36 o 19 1 0 51.11 76.00 8.51 o 21 1 0 2305.20 2578.40 49.30 o 23 1 0 962.35 876.03 26.66 o 25 1 0 1194.04 1135.82 32.04 o 27 1 0 2076.38 2202.23 51.10 o 29 1 0 419.65 480.02 24.52 o 31 1 0 311.36 327.00 18.82 o 33 1 0 836.30 809.15 63.22 o 35 1 0 1837.98 1713.62 65.20 o 37 1 0 840.71 937.35 37.08 o 39 1 0 26.20 -4.09 12.37 o 41 1 0 302.28 253.29 22.71 o 43 1 0 88.72 115.42 18.86 o 45 1 0 320.19 361.51 27.12 o 47 1 0 196.23 197.36 37.42 o 0 2 0 52704.63 56898.01 626.79 o 2 2 0 181013.39 186497.42 1807.36 o 4 2 0 13320.41 13530.55 139.95 o 6 2 0 26570.06 25572.16 283.73 o 8 2 0 24198.63 25866.67 285.54 o 10 2 0 2279.08 2323.73 34.43 o 12 2 0 8796.15 8645.98 130.42 o 14 2 0 669.74 486.31 17.93 o 16 2 0 3300.58 3797.73 68.43 o 18 2 0 9325.65 10059.49 166.04 o 20 2 0 1057.46 1037.79 26.21 o 22 2 0 406.09 451.91 21.32 o 24 2 0 175.97 194.89 11.91 o 26 2 0 2470.46 2404.20 51.76 o 28 2 0 750.92 707.48 23.91 o 30 2 0 789.82 808.17 26.65 o 32 2 0 3267.89 3190.55 95.49 o 34 2 0 5046.88 4515.61 125.13 o 36 2 0 317.37 329.89 30.29 o 38 2 0 385.85 423.12 33.93 o 40 2 0 226.93 200.56 34.53 o 42 2 0 217.65 304.29 38.63 o 44 2 0 15.63 33.44 14.45 o 46 2 0 47.76 51.42 17.11 o 1 3 0 14088.97 15010.16 148.54 o 3 3 0 626.15 603.50 16.22 o 5 3 0 3348.84 3650.46 58.46 o 7 3 0 2786.19 3178.33 46.79 o 9 3 0 7817.47 8105.08 130.39 o 11 3 0 1450.97 1400.92 23.61 o 13 3 0 8958.27 9331.14 159.19 o 15 3 0 92.62 78.86 13.59 o 17 3 0 1159.33 1313.85 34.97 o 19 3 0 2704.86 2849.99 71.41 o 21 3 0 779.84 808.75 38.34 o 23 3 0 1035.73 1134.57 35.95 o 25 3 0 736.18 766.67 30.24 o 27 3 0 58.32 91.99 15.00 o 29 3 0 267.27 323.29 21.67 o 31 3 0 1507.19 1452.03 47.38 o 33 3 0 651.46 667.14 38.97 o 35 3 0 1254.13 1312.21 55.61 o 37 3 0 1091.79 1032.18 49.97 o 39 3 0 53.30 112.12 20.60 o 41 3 0 22.01 12.45 20.28 o 43 3 0 108.10 112.76 27.88 o 45 3 0 265.96 239.25 37.82 o 0 4 0 6754.40 6846.95 150.06 o 2 4 0 18482.67 19780.55 290.33 o 4 4 0 306.96 320.84 30.48 o 6 4 0 9642.46 10046.04 150.33 o 8 4 0 2404.58 2571.87 59.55 o 10 4 0 704.15 752.15 19.88 o 12 4 0 130.32 133.66 7.03 o 14 4 0 642.26 621.98 15.09 o 16 4 0 1523.56 1420.50 36.09 o 18 4 0 163.98 180.78 14.40 o 20 4 0 340.41 396.59 18.34 o 22 4 0 420.39 408.82 20.05 o 24 4 0 2012.88 1955.46 51.99 o 26 4 0 160.49 132.28 14.54 o 28 4 0 293.19 332.55 22.23 o 30 4 0 1752.64 1678.63 50.83 o 32 4 0 241.94 210.56 24.91 o 34 4 0 411.98 418.71 33.05 o 36 4 0 617.79 555.15 36.64 o 38 4 0 2.23 -0.89 13.24 o 40 4 0 3.21 27.38 14.36 o 42 4 0 121.87 151.23 29.12 o 1 5 0 4359.79 4815.12 79.47 o 3 5 0 481.99 495.06 18.27 o 5 5 0 514.85 541.68 19.14 o 7 5 0 1905.58 1982.68 43.32 o 9 5 0 348.09 329.02 14.82 o 11 5 0 140.82 129.15 9.88 o 13 5 0 130.20 135.56 8.51 o 15 5 0 171.04 173.41 11.76 o 17 5 0 973.19 1081.22 30.06 o 19 5 0 1360.67 1451.60 38.26 o 21 5 0 654.97 771.05 52.24 o 23 5 0 1456.86 1496.24 42.25 o 25 5 0 1526.81 1352.48 39.36 o 27 5 0 1118.15 1020.87 34.46 o 29 5 0 772.26 761.57 35.07 o 31 5 0 26.38 1.50 14.62 o 33 5 0 200.70 187.21 22.57 o 35 5 0 125.36 161.09 22.62 o 37 5 0 160.97 159.06 20.94 o 39 5 0 393.05 461.74 33.56 o 0 6 0 1916.01 2206.40 68.45 o 2 6 0 517.50 569.90 20.05 o 4 6 0 619.92 572.90 31.49 o 6 6 0 705.78 764.86 41.14 o 8 6 0 513.29 562.19 20.36 o 10 6 0 1617.95 1608.01 57.23 o 12 6 0 998.27 999.05 39.26 o 14 6 0 577.89 503.89 20.06 o 16 6 0 15.73 18.60 13.43 o 18 6 0 73.02 105.42 13.29 o 20 6 0 180.92 165.19 18.23 o 22 6 0 249.93 272.94 16.55 o 24 6 0 479.09 502.50 21.93 o 26 6 0 0.44 2.18 11.74 o 28 6 0 15.68 46.47 12.74 o 30 6 0 154.96 178.20 18.57 o 32 6 0 663.50 624.26 42.52 o 34 6 0 97.02 94.64 20.49 o 36 6 0 4.76 35.07 11.24 o 1 7 0 52.66 69.25 11.52 o 3 7 0 375.36 338.33 23.75 o 5 7 0 352.92 344.62 23.63 o 7 7 0 489.32 528.83 35.26 o 9 7 0 743.50 622.42 29.23 o 11 7 0 1761.55 1787.91 56.60 o 13 7 0 102.01 103.79 13.50 o 15 7 0 393.10 385.98 20.46 o 17 7 0 682.36 596.09 45.21 o 19 7 0 284.27 217.44 28.88 o 21 7 0 498.31 463.94 71.23 o 23 7 0 725.79 589.07 77.00 o 25 7 0 110.70 94.33 44.28 o 27 7 0 38.18 32.73 34.65 o 29 7 0 364.85 483.19 73.15 o 31 7 0 72.15 96.25 36.58 o 33 7 0 303.47 337.62 23.38 o 0 8 0 257.55 269.51 44.28 o 2 8 0 269.86 221.70 43.31 o 4 8 0 33.13 11.48 24.06 o 6 8 0 229.85 246.72 29.12 o 8 8 0 10.45 -4.52 17.08 o 10 8 0 355.44 296.59 30.27 o 12 8 0 516.88 439.17 34.39 o 14 8 0 476.14 426.80 31.93 o 16 8 0 467.54 422.32 30.81 o 18 8 0 57.65 65.04 12.72 o 20 8 0 532.90 525.54 73.15 o 22 8 0 442.02 462.02 69.30 o 24 8 0 6.24 61.60 36.58 o 26 8 0 209.04 211.76 53.90 o 28 8 0 149.24 173.26 51.98 o 1 9 0 17.51 42.99 20.28 o 3 9 0 50.72 71.00 23.02 o 5 9 0 207.70 228.16 30.06 o 7 9 0 82.46 74.49 21.70 o 9 9 0 69.03 55.02 20.29 o 11 9 0 79.93 89.78 20.98 o 13 9 0 48.24 52.97 15.50 o 15 9 0 52.68 42.21 14.19 o 17 9 0 362.08 315.32 26.29 o 19 9 0 73.67 96.25 42.35 o -19 -9 1 358.98 425.94 34.12 o -17 -9 1 57.11 53.85 8.17 o -15 -9 1 60.54 94.72 13.83 o -13 -9 1 4.41 31.13 15.56 o -11 -9 1 19.29 38.67 10.57 o -9 -9 1 94.87 90.51 13.95 o -7 -9 1 291.67 355.41 21.88 o -5 -9 1 200.83 183.72 17.44 o -3 -9 1 745.38 807.22 30.45 o -1 -9 1 212.63 176.63 17.19 o 1 -9 1 11.67 -3.14 10.69 o 3 -9 1 31.40 53.27 12.35 o 5 -9 1 81.75 98.83 14.54 o 7 -9 1 197.03 231.14 18.46 o 9 -9 1 56.06 70.91 12.81 o 11 -9 1 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37.47 o -33 -7 1 190.70 114.49 27.89 o -31 -7 1 190.82 248.85 29.97 o -29 -7 1 392.48 405.68 35.76 o -27 -7 1 437.40 452.37 32.00 o -25 -7 1 444.63 496.41 28.53 o -23 -7 1 162.44 118.30 18.10 o -21 -7 1 914.38 989.79 36.76 o -19 -7 1 946.45 1001.45 33.48 o -17 -7 1 201.58 219.44 21.94 o -15 -7 1 784.75 852.35 20.60 o -13 -7 1 1721.82 1685.75 33.50 o -11 -7 1 3299.12 3305.69 54.41 o -9 -7 1 958.04 997.34 28.65 o -7 -7 1 1586.48 1599.39 33.71 o -5 -7 1 160.73 172.02 16.10 o -3 -7 1 370.22 401.88 16.74 o -1 -7 1 1490.20 1439.09 31.94 o 1 -7 1 1102.83 965.28 30.76 o 3 -7 1 71.32 94.20 11.44 o 5 -7 1 774.39 753.43 23.61 o 7 -7 1 111.81 106.63 10.97 o 9 -7 1 884.04 900.70 25.40 o 11 -7 1 742.55 708.33 22.03 o 13 -7 1 1274.14 1086.05 25.91 o 15 -7 1 77.57 99.55 9.81 o 17 -7 1 135.06 137.04 15.17 o 19 -7 1 52.97 54.69 9.26 o 21 -7 1 385.49 343.41 23.59 o 23 -7 1 360.54 371.88 17.67 o 25 -7 1 79.31 68.17 10.81 o 27 -7 1 15.42 43.28 9.19 o 29 -7 1 538.33 575.12 28.93 o 31 -7 1 68.45 64.27 19.27 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