data_2241317 _cell_angle_alpha 113.682 _cell_angle_beta 92.969 _cell_angle_gamma 106.610 _cell_length_a 6.5537 _cell_length_b 10.5247 _cell_length_c 11.3403 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.8100 _cod_data_source_file su5234Isup2.hkl _cod_data_source_block I _shelx_title ' SKM134_0m_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.47 _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 1 0 0 73.85 71.55 2.24 o 2 0 0 500.52 508.12 10.72 o 3 0 0 429.96 431.41 12.44 o 4 0 0 29.13 25.09 0.66 o 5 0 0 121.57 125.52 2.29 o 6 0 0 106.72 108.49 6.00 o 7 0 0 78.87 71.59 1.68 o -7 1 0 92.30 96.07 2.15 o -6 1 0 251.96 245.54 5.67 o -5 1 0 5.21 5.25 0.40 o -4 1 0 24.91 26.23 0.69 o -3 1 0 257.48 252.15 7.37 o -1 1 0 942.17 779.29 23.47 o 0 1 0 391.42 368.39 21.16 o 2 1 0 243.88 255.62 8.34 o 3 1 0 1037.55 1122.61 32.12 o 4 1 0 252.03 239.07 4.11 o 5 1 0 1.92 2.51 0.31 o 6 1 0 14.68 15.53 0.64 o 7 1 0 79.82 85.18 1.88 o -7 2 0 5.98 7.23 0.45 o -6 2 0 53.85 48.75 1.33 o -5 2 0 391.63 376.90 6.39 o -4 2 0 9.98 7.39 0.60 o -3 2 0 677.30 664.01 19.04 o -2 2 0 467.67 458.66 9.66 o -1 2 0 1214.01 1123.26 40.26 o 0 2 0 1207.76 1087.64 24.82 o 1 2 0 2551.26 2433.39 53.80 o 2 2 0 1.07 7.12 0.58 o 3 2 0 0.68 -0.26 0.32 o 4 2 0 323.16 336.27 5.73 o 5 2 0 62.73 55.22 1.16 o 6 2 0 35.26 33.36 0.93 o 7 2 0 0.17 0.38 0.26 o -8 3 0 37.90 41.38 1.00 o -7 3 0 21.21 21.99 0.74 o -6 3 0 189.70 187.89 4.08 o -5 3 0 176.03 170.93 3.04 o -4 3 0 34.05 35.90 1.35 o -3 3 0 16.19 27.70 1.09 o -2 3 0 1749.75 1700.71 51.93 o -1 3 0 136.88 146.66 4.14 o 0 3 0 1385.43 1307.19 29.73 o 1 3 0 0.84 1.35 0.32 o 2 3 0 405.73 419.93 12.18 o 3 3 0 30.91 31.03 0.78 o 4 3 0 11.50 16.69 0.59 o 5 3 0 72.58 67.87 1.36 o 6 3 0 21.49 19.41 0.77 o -8 4 0 14.79 17.57 1.09 o -7 4 0 60.15 59.38 1.21 o -6 4 0 144.69 141.88 2.59 o -5 4 0 119.82 120.65 2.22 o -4 4 0 0.46 0.32 0.32 o -3 4 0 375.32 362.04 10.52 o -2 4 0 140.61 120.72 5.00 o -1 4 0 4.28 6.73 0.58 o 0 4 0 37.93 41.22 1.41 o 1 4 0 35.17 34.04 1.28 o 2 4 0 24.06 17.95 0.90 o 3 4 0 0.85 2.03 0.87 o 4 4 0 74.08 72.75 1.47 o 5 4 0 10.68 7.57 0.71 o 6 4 0 0.02 0.83 0.38 o -7 5 0 0.08 0.28 0.27 o -6 5 0 45.20 46.65 1.09 o -5 5 0 404.76 409.96 7.00 o -4 5 0 0.65 1.90 0.35 o -3 5 0 2.37 5.31 0.49 o -2 5 0 336.08 291.13 11.03 o -1 5 0 4.03 1.47 0.26 o 0 5 0 64.78 67.57 2.18 o 1 5 0 35.91 37.18 1.41 o 2 5 0 31.44 32.49 1.01 o 3 5 0 0.05 1.17 0.32 o 4 5 0 94.97 95.94 2.66 o 5 5 0 44.37 42.63 1.54 o -7 6 0 19.34 18.53 0.96 o -6 6 0 15.72 15.38 0.75 o -5 6 0 238.83 244.84 5.24 o -4 6 0 117.00 118.77 2.22 o -3 6 0 101.96 106.86 2.00 o -2 6 0 4.97 2.70 0.45 o -1 6 0 1116.94 1163.90 40.87 o 0 6 0 216.76 224.18 4.78 o 1 6 0 59.18 57.15 1.49 o 2 6 0 33.56 33.91 1.41 o 3 6 0 2.89 3.93 0.61 o 4 6 0 113.84 108.75 4.81 o -7 7 0 74.59 79.89 2.63 o -6 7 0 36.69 40.39 1.67 o -5 7 0 136.43 133.67 2.47 o -4 7 0 153.01 158.99 2.87 o -3 7 0 69.31 74.24 2.66 o -2 7 0 42.14 45.10 1.29 o -1 7 0 16.70 12.80 0.58 o 0 7 0 10.51 11.29 0.67 o 1 7 0 0.90 0.52 0.31 o 2 7 0 191.51 200.61 6.16 o 3 7 0 19.31 18.40 1.03 o -7 8 0 80.29 95.34 3.01 o -6 8 0 90.40 86.94 2.95 o -5 8 0 197.73 192.52 3.42 o -4 8 0 560.96 560.88 9.45 o -3 8 0 5.53 5.85 0.46 o -2 8 0 166.41 174.82 3.85 o -1 8 0 23.84 26.64 1.12 o 0 8 0 41.14 41.04 1.28 o 1 8 0 413.30 429.44 8.95 o 2 8 0 2.50 2.69 0.64 o 3 8 0 47.24 50.46 1.86 o -7 9 0 126.09 120.92 3.65 o -6 9 0 31.25 34.10 1.35 o -5 9 0 6.31 6.22 0.55 o -4 9 0 73.02 66.11 1.36 o -3 9 0 625.51 625.92 10.51 o -2 9 0 163.38 158.26 3.51 o -1 9 0 12.16 12.82 1.03 o 0 9 0 33.77 36.67 1.04 o 1 9 0 8.86 8.14 0.90 o 2 9 0 126.18 127.97 3.98 o -6 10 0 47.91 39.04 1.41 o -5 10 0 167.74 170.82 3.67 o -4 10 0 132.79 133.09 5.14 o -3 10 0 100.61 98.16 1.84 o -2 10 0 0.67 0.38 0.32 o -1 10 0 157.51 150.15 4.68 o 0 10 0 58.49 58.79 2.05 o -5 11 0 0.11 0.51 0.25 o -4 11 0 183.85 179.16 3.85 o -3 11 0 11.41 11.43 0.55 o -2 11 0 147.94 151.13 4.07 o -1 11 0 123.90 122.90 3.78 o 2 -12 1 173.01 179.51 5.32 o 3 -12 1 11.39 11.73 0.64 o 4 -12 1 77.65 75.08 2.31 o 0 -11 1 31.09 25.07 1.09 o 1 -11 1 0.52 0.58 0.26 o 2 -11 1 190.08 188.53 4.04 o 3 -11 1 320.77 328.03 5.57 o 4 -11 1 4.42 3.80 0.37 o 5 -11 1 75.64 81.22 1.84 o -1 -10 1 1.06 -0.32 0.32 o 0 -10 1 5.01 6.09 0.64 o 1 -10 1 33.63 27.25 1.54 o 2 -10 1 46.76 48.76 1.34 o 3 -10 1 176.05 165.17 3.80 o 4 -10 1 345.34 359.17 6.12 o 5 -10 1 18.89 19.36 0.62 o 6 -10 1 163.83 170.22 5.13 o -2 -9 1 0.31 1.03 0.45 o -1 -9 1 0.96 1.70 0.32 o 0 -9 1 99.57 91.27 2.18 o 1 -9 1 2.13 2.89 0.71 o 2 -9 1 2.42 2.92 0.45 o 3 -9 1 5.86 5.23 0.41 o 4 -9 1 47.90 42.66 0.99 o 5 -9 1 4.72 4.34 1.15 o 6 -9 1 2.44 4.04 0.58 o 7 -9 1 153.45 142.46 4.30 o -3 -8 1 8.25 8.59 0.90 o -2 -8 1 53.17 51.74 1.92 o -1 -8 1 0.13 0.26 0.32 o 0 -8 1 172.08 173.99 5.16 o 1 -8 1 100.19 91.90 2.15 o 2 -8 1 49.65 45.55 1.27 o 3 -8 1 335.28 342.58 5.87 o 4 -8 1 5.42 5.28 0.60 o 5 -8 1 11.25 10.92 0.61 o 6 -8 1 31.08 30.97 1.35 o 7 -8 1 13.19 14.94 0.77 o -4 -7 1 0.61 0.83 0.71 o -3 -7 1 107.48 116.68 3.78 o -2 -7 1 50.41 50.37 1.40 o -1 -7 1 46.57 45.56 1.76 o 0 -7 1 171.63 164.13 5.22 o 1 -7 1 20.95 15.78 0.57 o 2 -7 1 0.90 6.16 0.90 o 3 -7 1 18.30 18.47 0.59 o 4 -7 1 133.89 132.55 3.33 o 5 -7 1 2.25 1.14 0.32 o 6 -7 1 86.76 85.53 2.04 o 7 -7 1 23.48 25.58 1.09 o -4 -6 1 24.83 22.44 1.22 o -3 -6 1 8.44 10.26 0.90 o -2 -6 1 420.14 448.86 9.32 o -1 -6 1 63.12 59.09 3.24 o 0 -6 1 0.43 0.41 0.51 o 1 -6 1 442.78 472.77 13.72 o 2 -6 1 1.73 3.40 2.63 o 3 -6 1 38.16 30.28 0.80 o 4 -6 1 444.07 444.17 7.53 o 5 -6 1 2.66 2.85 0.47 o 6 -6 1 99.02 95.19 2.22 o 7 -6 1 53.52 58.47 2.05 o -5 -5 1 35.34 36.99 1.47 o -4 -5 1 101.67 97.71 2.27 o -3 -5 1 363.54 362.75 9.62 o -2 -5 1 34.69 36.86 1.41 o -1 -5 1 154.93 151.69 4.62 o 0 -5 1 71.55 71.74 2.31 o 1 -5 1 247.88 222.67 6.54 o 2 -5 1 15.61 14.11 1.49 o 3 -5 1 66.69 76.42 2.44 o 4 -5 1 34.41 24.39 0.80 o 5 -5 1 47.13 43.04 0.88 o 6 -5 1 64.17 60.00 1.09 o 7 -5 1 93.02 98.12 1.81 o -6 -4 1 3.50 5.19 0.58 o -5 -4 1 114.32 124.23 3.53 o -4 -4 1 35.36 31.53 0.82 o -3 -4 1 215.39 225.56 6.36 o -2 -4 1 737.19 766.85 22.06 o -1 -4 1 2.62 3.40 0.58 o 0 -4 1 1737.20 1909.59 54.49 o 1 -4 1 72.53 61.80 3.27 o 2 -4 1 35.92 32.82 1.52 o 3 -4 1 129.09 137.52 4.17 o 4 -4 1 215.46 213.30 6.35 o 5 -4 1 301.34 293.85 4.38 o 6 -4 1 98.88 96.53 1.59 o 7 -4 1 126.09 124.53 2.74 o -6 -3 1 20.67 16.25 0.61 o -5 -3 1 48.65 51.60 1.34 o -4 -3 1 299.13 308.18 7.51 o -3 -3 1 8.03 5.36 0.54 o -2 -3 1 1295.26 1386.24 39.62 o -1 -3 1 1410.62 1441.70 45.84 o 1 -3 1 661.35 678.05 20.58 o 2 -3 1 10.31 15.52 0.77 o 3 -3 1 169.35 178.87 5.32 o 4 -3 1 82.25 69.69 2.31 o 5 -3 1 49.93 41.10 0.92 o 6 -3 1 516.63 501.55 7.32 o 7 -3 1 161.33 150.24 3.24 o -7 -2 1 0.65 0.29 0.20 o -6 -2 1 17.73 14.46 0.59 o -5 -2 1 73.15 58.91 1.47 o -4 -2 1 193.65 208.25 3.63 o -3 -2 1 38.29 38.91 1.41 o -2 -2 1 3.29 1.30 0.60 o -1 -2 1 6967.96 6411.24 191.18 o 0 -2 1 2224.31 2120.39 66.10 o 1 -2 1 1474.58 1367.71 42.31 o 2 -2 1 1210.32 1161.21 24.37 o 3 -2 1 658.43 709.34 20.33 o 4 -2 1 167.29 187.83 4.89 o 5 -2 1 371.40 360.49 10.38 o 6 -2 1 63.94 56.94 1.18 o 7 -2 1 0.64 1.22 0.27 o -7 -1 1 30.87 32.64 0.86 o -6 -1 1 10.12 9.37 0.52 o -5 -1 1 3.06 1.72 0.29 o -4 -1 1 148.87 152.14 6.09 o -3 -1 1 1.42 0.96 0.38 o -2 -1 1 9.69 14.06 0.75 o -1 -1 1 693.36 657.92 20.71 o 0 -1 1 121.09 126.58 3.75 o 1 -1 1 1023.44 896.54 19.38 o 2 -1 1 1618.79 1529.02 44.75 o 3 -1 1 182.79 189.84 5.58 o 4 -1 1 101.68 116.45 2.11 o 5 -1 1 43.88 45.68 1.00 o 6 -1 1 51.53 48.13 1.06 o 7 -1 1 96.99 92.32 2.06 o -7 0 1 37.59 37.39 0.97 o -6 0 1 17.99 18.59 0.70 o -5 0 1 31.21 28.86 0.78 o -4 0 1 15.16 9.11 0.65 o -2 0 1 100.48 97.28 2.29 o -1 0 1 890.43 761.64 16.62 o 0 0 1 1020.84 915.18 20.36 o 1 0 1 934.54 853.46 19.24 o 2 0 1 1431.16 1444.12 42.28 o 3 0 1 719.25 731.46 21.03 o 4 0 1 10.98 10.88 0.44 o 5 0 1 45.46 45.94 1.01 o 6 0 1 19.52 14.98 0.53 o 7 0 1 8.00 6.56 0.38 o -7 1 1 118.64 106.44 2.42 o -6 1 1 20.64 20.44 0.73 o -5 1 1 580.06 568.71 30.16 o -4 1 1 102.26 94.96 1.78 o -2 1 1 0.19 1.29 0.23 o -1 1 1 553.36 500.75 35.84 o 0 1 1 5.04 5.58 0.41 o 1 1 1 752.86 746.38 16.96 o 2 1 1 22.56 27.38 1.03 o 3 1 1 847.77 969.06 27.76 o 4 1 1 65.32 65.63 1.29 o 5 1 1 140.11 140.31 3.11 o 6 1 1 7.79 8.35 0.43 o 7 1 1 0.94 0.72 0.25 o -8 2 1 14.07 14.04 0.45 o -7 2 1 89.74 85.84 1.97 o -6 2 1 187.23 188.91 4.10 o -5 2 1 0.06 0.58 0.31 o -4 2 1 426.91 379.59 7.55 o -2 2 1 0.10 -0.18 0.18 o -1 2 1 2123.33 2001.25 44.06 o 0 2 1 787.67 762.91 16.93 o 1 2 1 3.81 3.62 0.78 o 2 2 1 395.11 431.35 12.44 o 3 2 1 1.16 2.21 0.39 o 4 2 1 53.45 53.87 1.36 o 5 2 1 65.57 60.60 1.25 o 6 2 1 77.29 76.43 1.77 o -8 3 1 51.09 52.27 1.20 o -7 3 1 99.22 100.03 1.85 o -6 3 1 86.17 81.71 1.97 o -5 3 1 237.21 238.59 5.42 o -4 3 1 116.71 114.06 2.54 o -3 3 1 15.83 27.06 1.09 o -2 3 1 118.02 127.49 3.72 o -1 3 1 343.92 345.76 8.16 o 0 3 1 498.33 525.76 15.48 o 1 3 1 1047.79 1160.18 33.14 o 2 3 1 39.36 39.11 1.41 o 3 3 1 180.18 187.51 3.38 o 4 3 1 0.20 0.76 0.25 o 5 3 1 44.25 37.96 0.92 o 6 3 1 139.61 140.73 4.23 o -8 4 1 4.51 4.04 0.58 o -7 4 1 5.74 8.23 0.43 o -6 4 1 272.68 272.67 5.78 o -5 4 1 54.33 47.76 6.22 o -4 4 1 6.53 8.10 0.57 o -3 4 1 92.59 85.21 2.69 o -2 4 1 46.62 39.75 1.41 o -1 4 1 79.08 74.95 2.37 o 0 4 1 190.50 181.24 5.39 o 1 4 1 222.81 250.23 7.37 o 2 4 1 10.85 17.66 0.69 o 3 4 1 129.23 125.59 3.43 o 4 4 1 79.70 77.74 1.54 o 5 4 1 0.35 0.39 0.27 o 6 4 1 19.89 22.63 0.90 o -7 5 1 64.91 65.64 1.56 o -6 5 1 24.27 23.08 0.76 o -5 5 1 1.30 3.01 0.64 o -4 5 1 71.23 66.94 1.38 o -3 5 1 135.56 128.91 2.86 o -2 5 1 41.04 36.73 1.35 o -1 5 1 148.93 144.58 4.36 o 0 5 1 3.48 9.30 0.64 o 1 5 1 11.95 9.47 0.53 o 2 5 1 29.52 32.00 0.99 o 3 5 1 32.73 33.08 1.00 o 4 5 1 33.91 34.93 1.02 o 5 5 1 0.31 0.58 0.45 o -7 6 1 5.02 6.46 0.52 o -6 6 1 155.19 156.57 4.55 o -5 6 1 168.43 171.55 3.10 o -4 6 1 166.30 181.44 3.31 o -3 6 1 641.62 663.79 13.65 o -2 6 1 4.91 5.12 0.53 o -1 6 1 39.69 42.13 1.96 o 0 6 1 358.57 379.80 7.91 o 1 6 1 108.37 96.79 2.29 o 2 6 1 16.15 15.45 1.15 o 3 6 1 1.71 3.32 0.83 o 4 6 1 22.41 26.06 1.25 o -7 7 1 36.36 39.88 1.54 o -6 7 1 83.49 79.76 2.76 o -5 7 1 199.99 202.23 4.42 o -4 7 1 147.28 147.23 2.69 o -3 7 1 409.15 435.87 9.11 o -2 7 1 240.25 221.20 10.86 o -1 7 1 9.77 9.30 0.71 o 0 7 1 205.98 206.13 4.47 o 1 7 1 2.48 3.25 0.45 o 2 7 1 297.97 318.19 9.49 o 3 7 1 10.32 10.58 0.83 o -7 8 1 2.37 2.63 0.45 o -6 8 1 4.01 4.49 0.64 o -5 8 1 87.39 84.69 4.23 o -4 8 1 439.14 477.51 9.41 o -3 8 1 40.83 43.78 1.29 o -2 8 1 552.42 581.43 19.88 o -1 8 1 146.23 133.16 3.04 o 0 8 1 22.70 20.60 0.80 o 1 8 1 162.10 151.81 9.74 o 2 8 1 47.06 47.12 1.80 o 3 8 1 2.38 1.47 0.51 o -6 9 1 0.11 0.19 0.26 o -5 9 1 28.24 29.99 0.93 o -4 9 1 23.79 23.72 0.86 o -3 9 1 296.46 310.82 5.37 o -2 9 1 124.04 119.38 3.91 o -1 9 1 264.46 259.78 7.82 o 0 9 1 93.62 90.52 2.11 o 2 9 1 7.63 10.52 0.83 o -6 10 1 5.09 5.58 0.51 o -5 10 1 22.07 22.30 1.09 o -4 10 1 38.17 41.21 1.47 o -3 10 1 0.01 0.02 0.55 o -1 10 1 0.23 0.45 0.32 o -4 11 1 46.59 46.29 1.54 o -3 11 1 14.62 15.52 0.77 o -2 11 1 16.09 16.29 0.77 o -1 11 1 9.15 11.48 0.71 o 1 -12 2 2.49 4.17 0.45 o 2 -12 2 98.60 100.71 2.44 o 3 -12 2 1.29 0.82 0.22 o 4 -12 2 3.47 2.66 0.40 o 0 -11 2 0.36 -0.13 0.26 o 1 -11 2 32.45 29.88 1.22 o 2 -11 2 39.13 42.69 0.94 o 3 -11 2 22.57 23.92 0.64 o 4 -11 2 38.95 42.70 0.93 o 5 -11 2 7.52 8.98 0.64 o -1 -10 2 155.35 142.78 4.36 o 0 -10 2 3.07 1.73 0.38 o 1 -10 2 38.97 33.86 4.36 o 2 -10 2 57.18 54.17 1.41 o 3 -10 2 94.35 92.73 1.76 o 4 -10 2 397.48 422.67 7.53 o 5 -10 2 90.70 90.52 2.08 o 6 -10 2 30.95 35.58 1.35 o -2 -9 2 27.06 28.02 1.28 o -1 -9 2 121.97 113.59 2.61 o 0 -9 2 90.09 90.72 2.18 o 1 -9 2 28.10 26.66 0.93 o 2 -9 2 107.29 99.05 2.31 o 3 -9 2 11.21 9.81 0.46 o 4 -9 2 36.80 37.59 0.91 o 5 -9 2 331.01 340.21 8.98 o 6 -9 2 16.43 19.18 0.74 o 7 -9 2 8.69 8.27 0.58 o -3 -8 2 1.54 1.41 0.51 o -2 -8 2 94.81 93.65 2.17 o -1 -8 2 4.53 3.72 0.71 o 0 -8 2 167.00 160.19 2.90 o 1 -8 2 45.21 41.51 0.97 o 2 -8 2 4.25 3.27 0.71 o 3 -8 2 684.87 692.05 11.60 o 4 -8 2 4.45 4.05 0.56 o 5 -8 2 158.49 151.97 3.35 o 6 -8 2 6.02 8.39 0.58 o 7 -8 2 8.58 8.72 0.64 o -3 -7 2 203.56 202.08 6.16 o -2 -7 2 621.44 638.34 13.10 o -1 -7 2 245.16 245.62 5.24 o 0 -7 2 17.28 24.49 0.72 o 1 -7 2 17.95 17.40 1.58 o 2 -7 2 78.08 67.76 1.68 o 3 -7 2 11.79 7.91 0.61 o 4 -7 2 103.79 101.55 1.95 o 5 -7 2 0.29 0.34 0.25 o 6 -7 2 172.86 166.78 3.65 o 7 -7 2 2.17 0.58 0.38 o -4 -6 2 103.18 126.04 4.55 o -2 -6 2 4.95 4.44 0.50 o -1 -6 2 849.77 847.40 21.48 o 0 -6 2 17.76 17.65 1.44 o 1 -6 2 75.90 91.81 2.89 o 2 -6 2 164.56 169.32 7.89 o 3 -6 2 14.80 8.78 0.77 o 4 -6 2 29.26 26.73 1.22 o 5 -6 2 39.04 34.24 1.04 o 6 -6 2 151.79 157.68 3.47 o 7 -6 2 0.51 1.47 0.51 o -5 -5 2 7.25 6.86 0.83 o -4 -5 2 15.92 17.11 0.79 o -3 -5 2 229.23 230.93 6.92 o -2 -5 2 74.52 69.40 2.28 o -1 -5 2 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