data_2241258 _cell_angle_alpha 90.000 _cell_angle_beta 109.902 _cell_angle_gamma 90.000 _cell_length_a 18.4810 _cell_length_b 6.1674 _cell_length_c 19.2366 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8311 _cod_data_source_file su5223Isup2.hkl _cod_data_source_block I _shelx_title ' 1914 IN P21/C No14 NEW: P21/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.87 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 0 889.20 845.07 51.49 o 4 0 0 20942.68 28996.60 1531.19 o 6 0 0 108.93 111.28 10.34 o 8 0 0 815.07 914.95 46.44 o 10 0 0 625.10 670.92 38.25 o 12 0 0 516.09 437.39 37.96 o 14 0 0 148.66 140.19 20.26 o 16 0 0 36.49 51.16 18.23 o 18 0 0 193.13 169.72 22.86 o 20 0 0 3.75 -36.78 36.78 o 1 1 0 1408.22 1174.60 50.46 o 2 1 0 2550.68 2041.60 100.63 o 3 1 0 1269.94 1089.42 47.04 o 4 1 0 871.98 836.24 37.10 o 5 1 0 312.38 226.05 18.91 o 6 1 0 241.49 210.56 11.66 o 7 1 0 5972.75 6082.56 237.89 o 8 1 0 2152.54 2305.22 82.44 o 9 1 0 291.33 378.06 17.58 o 10 1 0 1096.34 1208.55 44.12 o 11 1 0 396.27 396.12 27.85 o 12 1 0 4.82 -8.08 8.08 o 13 1 0 0.97 -12.27 13.70 o 14 1 0 432.96 401.07 25.30 o 15 1 0 2262.69 2303.86 106.35 o 16 1 0 207.17 213.21 21.92 o 17 1 0 56.60 40.81 15.30 o 18 1 0 0.26 5.10 16.03 o 19 1 0 147.50 173.32 22.96 o 20 1 0 129.87 122.08 21.11 o 0 2 0 2065.35 1696.33 90.94 o 1 2 0 279.85 273.24 12.76 o 2 2 0 16.38 18.17 3.88 o 3 2 0 191.32 186.71 9.86 o 4 2 0 139.56 121.24 9.71 o 5 2 0 12.32 20.79 7.22 o 6 2 0 1891.44 1779.97 81.64 o 7 2 0 2877.82 3333.54 169.24 o 8 2 0 233.45 203.32 13.61 o 9 2 0 6.97 -0.65 9.44 o 10 2 0 90.01 85.61 12.96 o 11 2 0 57.89 41.68 17.47 o 12 2 0 319.28 318.24 22.33 o 13 2 0 89.59 74.55 16.07 o 14 2 0 791.49 800.84 45.81 o 15 2 0 5.42 -10.54 14.99 o 16 2 0 0.24 -14.43 15.72 o 17 2 0 7.07 21.28 17.02 o 18 2 0 3.14 -11.87 17.33 o 19 2 0 153.33 129.34 19.96 o 20 2 0 13.32 -10.23 18.02 o 1 3 0 460.31 492.53 21.13 o 2 3 0 47.36 49.60 7.46 o 3 3 0 1.49 0.87 5.84 o 4 3 0 422.29 430.51 20.96 o 5 3 0 30.86 35.00 7.83 o 6 3 0 20.28 18.48 12.90 o 7 3 0 21.25 37.17 10.65 o 8 3 0 160.14 159.59 13.39 o 9 3 0 133.15 166.70 23.89 o 10 3 0 37.08 53.26 14.19 o 11 3 0 368.77 316.58 24.99 o 12 3 0 23.77 10.59 15.48 o 13 3 0 274.29 272.48 25.31 o 14 3 0 11.32 9.78 15.77 o 15 3 0 7.85 12.47 21.91 o 16 3 0 73.47 60.55 16.67 o 17 3 0 204.32 184.95 23.02 o 18 3 0 99.53 80.64 21.47 o 19 3 0 86.75 61.94 28.43 o 0 4 0 408.63 478.77 43.45 o 1 4 0 51.75 50.92 12.32 o 2 4 0 1026.63 995.25 45.28 o 3 4 0 336.69 448.67 28.77 o 4 4 0 29.83 -0.15 19.51 o 5 4 0 21.31 -21.20 21.20 o 6 4 0 0.00 0.82 11.51 o 7 4 0 200.10 261.34 36.92 o 8 4 0 263.14 284.78 40.91 o 9 4 0 475.09 577.92 70.14 o 10 4 0 1575.79 1840.80 218.16 o 11 4 0 13.26 31.13 15.75 o 12 4 0 0.00 21.24 27.22 o 13 4 0 21.46 33.56 40.12 o 14 4 0 94.74 109.90 18.69 o 15 4 0 124.10 153.98 22.33 o 16 4 0 1.94 10.03 19.26 o 17 4 0 30.59 21.82 15.11 o 1 5 0 252.48 288.55 25.02 o 2 5 0 338.90 337.86 37.55 o 3 5 0 19.90 14.09 15.62 o 4 5 0 0.08 -6.98 19.85 o 5 5 0 908.64 1033.47 66.66 o 6 5 0 1371.36 1705.83 140.68 o 7 5 0 501.95 641.64 43.58 o 8 5 0 451.48 648.41 43.92 o 9 5 0 44.08 88.37 27.97 o 10 5 0 475.26 561.56 69.96 o 11 5 0 30.66 75.56 152.28 o 12 5 0 85.32 57.66 45.94 o 13 5 0 194.00 139.69 31.73 o 14 5 0 0.05 -8.26 25.10 o 0 6 0 0.68 12.92 29.08 o 1 6 0 47.98 80.12 19.05 o 2 6 0 12.37 29.70 17.43 o 3 6 0 145.85 154.09 33.61 o 4 6 0 181.46 339.46 52.67 o 5 6 0 107.59 224.16 66.63 o 6 6 0 84.34 138.93 61.47 o 7 6 0 3.24 -18.16 48.61 o 8 6 0 18.02 16.71 47.92 o 9 6 0 497.91 395.58 77.05 o 10 6 0 0.09 9.25 75.96 o 11 6 0 204.94 323.31 100.93 o 1 7 0 7.87 39.09 24.01 o 2 7 0 170.49 148.81 32.24 o 3 7 0 0.03 12.12 37.81 o 4 7 0 55.09 43.98 43.02 o 5 7 0 0.28 53.17 50.86 o 6 7 0 12.68 -3.33 45.27 o -21 0 1 361.08 519.19 94.49 o -19 0 1 11.05 13.98 23.31 o -17 0 1 114.16 124.94 21.47 o -15 0 1 1281.64 1359.83 83.17 o -13 0 1 137.66 150.87 14.67 o -11 0 1 1756.55 1867.55 93.46 o -9 0 1 1976.47 2293.42 111.19 o -7 0 1 1977.06 2240.53 119.46 o -5 0 1 30.30 23.81 9.12 o -3 0 1 12351.91 17330.70 992.32 o -1 0 1 567.81 490.36 29.60 o 1 0 1 3323.73 3051.53 177.48 o 3 0 1 6955.14 6922.08 402.72 o 5 0 1 2067.56 1971.92 103.04 o 7 0 1 0.32 3.45 11.06 o 9 0 1 863.50 898.24 46.70 o 11 0 1 332.02 253.68 34.08 o 13 0 1 27.19 2.94 12.49 o 15 0 1 3040.76 3101.20 166.58 o 17 0 1 413.41 438.12 32.72 o 19 0 1 3.66 2.98 43.13 o -21 1 1 379.94 439.13 88.22 o -20 1 1 54.94 45.28 18.22 o -19 1 1 15.75 34.28 19.39 o -18 1 1 41.37 37.77 15.18 o -17 1 1 60.40 51.68 14.98 o -16 1 1 50.90 53.64 14.70 o -15 1 1 3221.19 3240.13 141.14 o -14 1 1 472.02 439.43 32.45 o -13 1 1 414.74 419.73 26.52 o -12 1 1 15.51 9.00 8.90 o -11 1 1 137.81 129.80 11.21 o -10 1 1 1074.39 1315.57 47.40 o -9 1 1 2217.03 2572.44 97.04 o -8 1 1 2051.14 2514.86 84.23 o -7 1 1 2727.47 2951.55 111.43 o -6 1 1 3608.90 3421.35 129.06 o -5 1 1 3667.46 3514.71 148.18 o -4 1 1 7946.51 8014.93 331.07 o -3 1 1 4590.42 4419.25 198.47 o -2 1 1 1962.06 1776.21 86.73 o -1 1 1 4648.79 4204.49 173.62 o 0 1 1 4591.31 4336.77 210.52 o 1 1 1 3563.89 3061.52 149.80 o 2 1 1 5532.93 5048.87 247.08 o 3 1 1 180.32 148.59 10.33 o 4 1 1 77.60 86.95 8.39 o 5 1 1 6.21 0.88 5.46 o 6 1 1 407.43 356.95 18.34 o 7 1 1 792.68 728.24 29.17 o 8 1 1 43.73 48.09 7.71 o 9 1 1 40.12 26.78 8.12 o 10 1 1 22.50 18.40 8.96 o 11 1 1 85.59 81.11 11.60 o 12 1 1 9.55 -8.32 8.76 o 13 1 1 1994.83 2201.62 94.53 o 14 1 1 2188.75 2276.74 99.68 o 15 1 1 11.31 -13.71 13.71 o 16 1 1 335.88 325.80 22.90 o 17 1 1 384.65 420.97 29.57 o 18 1 1 731.18 736.42 55.79 o 19 1 1 4.43 -1.99 19.40 o 20 1 1 0.93 -3.71 18.54 o -20 2 1 59.42 34.91 16.56 o -19 2 1 246.66 266.44 28.05 o -18 2 1 92.78 65.61 19.04 o -17 2 1 46.40 29.10 16.11 o -16 2 1 0.04 -14.29 17.12 o -15 2 1 75.57 31.23 14.19 o -14 2 1 243.19 182.60 18.42 o -13 2 1 61.65 24.41 14.77 o -12 2 1 17.11 -10.70 10.70 o -11 2 1 146.23 153.87 14.63 o -10 2 1 61.18 44.22 12.35 o -9 2 1 41.87 42.46 13.91 o -8 2 1 2423.73 2645.97 94.74 o -7 2 1 1020.98 996.17 37.75 o -6 2 1 27.22 19.99 8.29 o -5 2 1 764.04 803.29 39.08 o -4 2 1 344.25 320.45 19.70 o -3 2 1 3212.01 3068.58 126.70 o -2 2 1 1072.88 967.72 43.01 o -1 2 1 327.35 306.40 15.99 o 0 2 1 208.20 227.49 12.66 o 1 2 1 35.56 44.51 5.78 o 2 2 1 200.83 146.22 12.55 o 3 2 1 2009.90 1885.71 92.92 o 4 2 1 1198.41 1209.33 75.12 o 5 2 1 110.87 75.86 10.20 o 6 2 1 1367.40 1611.25 72.16 o 7 2 1 1.14 -3.36 9.32 o 8 2 1 1136.19 1227.54 53.92 o 9 2 1 1359.61 1576.52 66.36 o 10 2 1 2961.62 3367.23 133.56 o 11 2 1 32.72 16.49 9.89 o 12 2 1 601.41 605.87 38.26 o 13 2 1 370.07 320.48 26.44 o 14 2 1 320.83 298.59 24.42 o 15 2 1 511.41 578.27 36.87 o 16 2 1 54.14 36.10 18.48 o 17 2 1 86.63 100.52 18.79 o 18 2 1 39.57 24.39 17.72 o 19 2 1 162.80 167.20 20.51 o -19 3 1 50.38 36.63 14.34 o -18 3 1 82.77 81.13 17.47 o -17 3 1 143.35 131.04 21.09 o -16 3 1 11.34 24.05 15.56 o -15 3 1 17.89 12.73 16.84 o -14 3 1 161.36 194.96 21.75 o -13 3 1 16.93 18.47 15.31 o -12 3 1 1043.88 1144.13 72.60 o -11 3 1 12.19 -15.96 15.96 o -10 3 1 16.46 20.03 13.34 o -9 3 1 455.49 599.30 31.15 o -8 3 1 76.28 55.18 25.60 o -7 3 1 45.47 40.29 16.12 o -6 3 1 520.73 536.06 24.06 o -5 3 1 0.33 -4.62 9.73 o -4 3 1 303.52 345.16 15.18 o -3 3 1 151.39 106.62 7.79 o -2 3 1 11.36 12.01 8.25 o -1 3 1 460.06 507.84 21.51 o 0 3 1 19.87 8.57 6.96 o 1 3 1 1020.89 1054.31 41.98 o 2 3 1 26.29 31.53 7.07 o 3 3 1 359.37 340.59 16.47 o 4 3 1 190.47 183.21 15.61 o 5 3 1 435.63 433.78 24.93 o 6 3 1 149.99 133.87 19.49 o 7 3 1 35.66 36.71 9.55 o 8 3 1 66.31 65.45 12.84 o 9 3 1 82.03 114.66 12.82 o 10 3 1 109.95 160.18 19.44 o 11 3 1 84.45 63.17 16.25 o 12 3 1 232.89 210.00 21.16 o 13 3 1 0.99 -10.26 15.35 o 14 3 1 2.31 26.14 16.11 o 15 3 1 131.21 121.59 18.76 o 16 3 1 828.02 809.11 51.68 o 17 3 1 24.75 33.06 16.23 o 18 3 1 70.49 72.96 15.26 o -17 4 1 2.77 -14.16 14.16 o -16 4 1 26.89 16.74 19.96 o -15 4 1 3.67 9.12 25.33 o -14 4 1 183.35 187.16 21.33 o -13 4 1 2.83 36.08 15.92 o -12 4 1 68.45 73.17 20.94 o -11 4 1 1434.43 1595.01 102.23 o -10 4 1 209.00 294.49 39.20 o -9 4 1 345.37 455.48 41.11 o -8 4 1 138.11 153.95 19.29 o -7 4 1 16.47 -7.41 12.41 o -6 4 1 123.00 144.90 13.58 o -5 4 1 832.78 862.17 39.14 o -4 4 1 0.03 -10.14 10.14 o -3 4 1 132.57 145.98 20.21 o -2 4 1 326.57 401.62 28.30 o -1 4 1 345.13 342.61 23.96 o 0 4 1 845.30 904.51 41.44 o 1 4 1 1648.27 1723.20 69.33 o 2 4 1 34.21 26.71 13.07 o 3 4 1 269.37 292.08 30.38 o 4 4 1 0.56 -12.69 12.69 o 5 4 1 28.65 10.43 11.80 o 6 4 1 242.08 223.36 23.55 o 7 4 1 76.67 67.29 23.86 o 8 4 1 206.17 283.95 59.46 o 9 4 1 0.40 -12.77 20.92 o 10 4 1 36.59 61.61 34.45 o 11 4 1 152.33 128.79 31.20 o 12 4 1 1.66 14.20 39.04 o 13 4 1 49.54 75.75 38.59 o 14 4 1 67.35 93.43 21.75 o 15 4 1 7.26 36.10 15.98 o 16 4 1 1.80 18.89 14.08 o 17 4 1 3.16 -20.48 22.79 o -15 5 1 212.88 158.87 37.07 o -14 5 1 28.90 1.98 26.76 o -13 5 1 26.14 -3.30 26.76 o -12 5 1 25.01 134.46 267.73 o -11 5 1 67.16 86.68 63.88 o -10 5 1 473.38 715.52 49.68 o -9 5 1 32.39 46.94 21.27 o -8 5 1 39.24 68.53 18.39 o -7 5 1 2.35 -3.72 27.32 o -6 5 1 52.42 48.33 28.06 o -5 5 1 190.55 260.47 37.35 o -4 5 1 1431.42 1720.32 96.14 o -3 5 1 332.06 295.07 35.50 o -2 5 1 5.38 -1.42 16.33 o -1 5 1 211.62 190.39 21.54 o 0 5 1 1.06 -16.03 16.03 o 1 5 1 223.29 259.94 27.73 o 2 5 1 477.35 559.75 34.50 o 3 5 1 62.20 93.88 16.88 o 4 5 1 646.10 787.59 48.31 o 5 5 1 1294.06 1545.51 128.96 o 6 5 1 248.15 332.97 46.98 o 7 5 1 1116.07 1485.53 125.54 o 8 5 1 638.42 896.05 59.05 o 9 5 1 154.79 292.87 78.85 o 10 5 1 498.54 751.62 75.28 o 11 5 1 70.40 106.55 51.51 o 12 5 1 136.97 98.62 32.73 o 13 5 1 7.45 3.32 38.31 o 14 5 1 4.20 -10.57 23.12 o -11 6 1 46.35 130.51 76.66 o -10 6 1 1.56 -32.04 66.71 o -9 6 1 11.99 4.15 49.63 o -8 6 1 40.50 58.48 67.73 o -7 6 1 126.40 235.62 49.10 o -6 6 1 75.74 138.91 52.69 o -5 6 1 74.53 164.56 24.65 o -4 6 1 18.08 44.74 16.54 o -3 6 1 2.73 9.09 22.30 o -2 6 1 8.30 38.78 34.92 o -1 6 1 246.36 282.43 31.26 o 0 6 1 96.16 139.11 24.85 o 1 6 1 97.48 146.65 20.95 o 2 6 1 571.87 895.17 70.84 o 3 6 1 786.08 1259.61 94.42 o 4 6 1 14.13 -12.31 30.93 o 5 6 1 37.02 96.15 37.77 o 6 6 1 87.69 271.05 225.53 o 7 6 1 352.19 322.95 89.76 o 8 6 1 0.10 -47.05 47.05 o 9 6 1 0.18 -15.19 79.92 o 10 6 1 55.26 16.52 84.26 o 11 6 1 114.08 106.47 83.32 o -7 7 1 0.06 57.47 70.68 o -6 7 1 21.08 51.94 45.52 o -5 7 1 48.35 38.33 49.56 o -4 7 1 28.21 21.33 30.30 o -3 7 1 10.83 -15.40 29.78 o -2 7 1 7.33 8.39 30.81 o -1 7 1 150.78 162.00 37.82 o 0 7 1 3.10 29.82 23.38 o 1 7 1 0.00 6.48 29.08 o 2 7 1 30.30 43.35 23.16 o 3 7 1 176.61 362.25 147.55 o 4 7 1 213.57 186.99 57.92 o 5 7 1 20.19 68.93 45.47 o 6 7 1 53.93 15.53 54.19 o -20 0 2 0.09 5.69 43.69 o -18 0 2 360.07 349.52 32.44 o -16 0 2 0.24 -4.90 18.83 o -14 0 2 242.38 249.52 24.78 o -12 0 2 135.47 122.33 23.86 o -10 0 2 418.76 481.85 28.58 o -8 0 2 4027.47 5242.21 246.79 o -6 0 2 273.39 325.82 21.59 o -4 0 2 710.99 657.81 37.18 o -2 0 2 14366.35 17429.46 1010.27 o 0 0 2 196.36 97.97 13.20 o 2 0 2 1008.00 820.79 51.75 o 4 0 2 90.53 93.43 13.35 o 6 0 2 3533.72 3591.60 209.91 o 8 0 2 1.55 -4.20 9.61 o 10 0 2 753.36 887.23 48.28 o 12 0 2 52.55 41.41 13.51 o 14 0 2 0.05 11.86 17.72 o 16 0 2 699.86 729.99 50.05 o 18 0 2 128.04 131.92 25.44 o 20 0 2 255.99 198.71 58.95 o -21 1 2 37.01 8.47 22.11 o -20 1 2 26.11 40.79 18.22 o -19 1 2 12.23 16.06 18.99 o -18 1 2 152.91 167.98 17.56 o -17 1 2 801.24 769.40 40.20 o -16 1 2 273.47 251.11 20.01 o -15 1 2 3114.51 3076.59 135.59 o -14 1 2 201.73 214.40 19.37 o -13 1 2 244.58 254.28 15.09 o -12 1 2 68.99 58.92 17.81 o -11 1 2 536.54 485.98 24.69 o -10 1 2 246.13 334.54 16.33 o -9 1 2 2140.93 2329.88 89.93 o -8 1 2 35.81 64.03 6.56 o -7 1 2 5.73 9.26 6.05 o -6 1 2 1116.09 1142.99 51.09 o -5 1 2 430.39 492.25 27.80 o -4 1 2 6396.34 6818.97 284.43 o -3 1 2 8117.57 8581.56 315.92 o -2 1 2 2342.15 2166.19 80.19 o -1 1 2 1572.79 1341.46 56.06 o 0 1 2 3664.97 3369.41 161.29 o 1 1 2 387.61 375.57 20.33 o 2 1 2 754.18 673.94 34.99 o 3 1 2 268.53 204.99 13.11 o 4 1 2 57.24 29.99 6.22 o 5 1 2 4.64 -3.41 6.27 o 6 1 2 3727.43 3965.98 182.28 o 7 1 2 74.94 64.56 11.23 o 8 1 2 919.65 1002.86 40.46 o 9 1 2 1396.01 1499.43 59.41 o 10 1 2 561.41 564.15 39.09 o 11 1 2 58.75 56.20 9.18 o 12 1 2 0.05 -9.10 9.10 o 13 1 2 2309.63 2510.60 112.44 o 14 1 2 618.18 542.49 32.01 o 15 1 2 15.71 2.58 15.53 o 16 1 2 191.30 220.34 22.14 o 17 1 2 375.59 304.70 28.54 o 18 1 2 62.89 72.57 21.19 o 19 1 2 552.20 533.40 41.59 o -20 2 2 440.73 435.22 38.12 o -19 2 2 17.35 20.72 17.21 o -18 2 2 119.69 117.63 18.24 o -17 2 2 459.12 450.20 33.49 o -16 2 2 57.25 29.97 16.37 o -15 2 2 697.89 720.06 44.34 o -14 2 2 928.54 868.69 50.09 o -13 2 2 4.55 -13.96 13.96 o -12 2 2 104.79 66.06 11.57 o -11 2 2 0.00 -14.18 19.72 o -10 2 2 0.26 -8.37 14.11 o -9 2 2 19.45 17.99 7.48 o -8 2 2 1724.68 1733.19 59.44 o -7 2 2 116.83 114.29 11.72 o -6 2 2 337.82 328.21 16.89 o -5 2 2 779.73 741.09 35.76 o -4 2 2 1881.94 1816.64 81.22 o -3 2 2 14.43 10.23 5.46 o -2 2 2 79.74 66.53 6.95 o -1 2 2 176.53 202.32 11.80 o 0 2 2 3279.30 2932.09 123.24 o 1 2 2 4325.79 4424.59 183.20 o 2 2 2 242.94 225.46 13.87 o 3 2 2 1630.03 1629.55 80.21 o 4 2 2 350.15 194.54 24.44 o 5 2 2 648.25 632.90 30.77 o 6 2 2 7050.58 8553.06 393.13 o 7 2 2 192.24 140.88 13.13 o 8 2 2 229.23 236.51 17.76 o 9 2 2 12.37 24.33 12.35 o 10 2 2 3.67 -13.16 13.16 o 11 2 2 81.83 117.08 12.38 o 12 2 2 1136.59 1116.78 61.40 o 13 2 2 239.68 223.27 21.58 o 14 2 2 307.31 344.93 26.15 o 15 2 2 178.51 171.70 19.97 o 16 2 2 117.45 122.00 18.67 o 17 2 2 0.66 -17.98 17.98 o 18 2 2 182.83 168.76 21.68 o 19 2 2 12.13 6.02 18.31 o -19 3 2 8.01 -11.43 14.37 o -18 3 2 33.32 15.78 16.33 o -17 3 2 1.29 -9.42 16.46 o -16 3 2 133.97 150.82 20.64 o -15 3 2 255.20 310.36 30.17 o -14 3 2 561.05 656.38 56.19 o -13 3 2 0.02 -14.51 14.51 o -12 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