data_2240028 _cell_angle_alpha 103.688 _cell_angle_beta 105.067 _cell_angle_gamma 101.250 _cell_length_a 9.1350 _cell_length_b 12.8520 _cell_length_c 13.6070 _exptl_crystal_F_000 686.00 _reflns_d_resolution_high 0.7186 _[local]_cod_data_source_file lh5726Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' S67rod in P-1 (ROD PURPLE)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.10 _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 0 407.76 436.55 7.06 o 3 0 0 3.39 10.02 0.26 o 5 0 0 2004.88 1923.47 75.33 o 6 0 0 1015.01 996.70 28.09 o 7 0 0 261.78 264.52 3.60 o 8 0 0 4.80 9.07 4.13 o 9 0 0 74.11 76.52 2.54 o 10 0 0 192.02 205.12 4.14 o 11 0 0 150.56 137.58 2.84 o -11 1 0 56.44 58.92 1.44 o -10 1 0 66.81 78.14 7.41 o -9 1 0 511.07 567.02 73.04 o -8 1 0 162.01 137.64 16.21 o -7 1 0 24.39 29.59 0.47 o -6 1 0 4110.37 3856.24 119.93 o -5 1 0 228.21 221.71 2.90 o -4 1 0 1821.63 1719.68 31.77 o 5 1 0 4169.21 3715.40 111.18 o 6 1 0 78.92 74.95 1.77 o 7 1 0 690.38 737.27 9.65 o 8 1 0 2050.17 2056.51 30.06 o 9 1 0 42.54 49.71 2.36 o 10 1 0 28.00 33.42 1.64 o 11 1 0 66.37 68.42 2.51 o -12 2 0 31.45 21.72 5.07 o -11 2 0 140.41 154.42 3.90 o -10 2 0 57.04 74.93 1.67 o -9 2 0 19.37 16.82 2.73 o -8 2 0 583.40 746.36 28.14 o -7 2 0 22.10 27.39 5.00 o -6 2 0 502.96 476.15 11.44 o -5 2 0 2231.38 2288.76 51.91 o -3 2 0 10.52 1.87 0.25 o -2 2 0 244.52 190.00 4.48 o -1 2 0 953.82 934.64 94.52 o 2 2 0 1042.81 715.06 11.68 o 3 2 0 1482.09 1409.04 18.43 o 4 2 0 464.96 438.25 13.15 o 5 2 0 4677.54 4696.96 146.34 o 6 2 0 3471.05 3480.93 167.77 o 7 2 0 285.30 293.65 5.20 o 8 2 0 97.27 108.40 1.72 o 9 2 0 56.47 44.38 3.18 o 10 2 0 1005.46 989.51 12.75 o 11 2 0 116.74 100.29 2.44 o -12 3 0 47.19 38.29 2.41 o -11 3 0 0.82 0.77 0.30 o -10 3 0 412.56 555.34 36.10 o -9 3 0 139.71 124.56 3.13 o -8 3 0 789.19 794.17 14.93 o -7 3 0 443.20 450.71 23.44 o -6 3 0 2082.30 2018.38 44.63 o -5 3 0 334.29 325.89 5.62 o -4 3 0 98.28 73.25 2.14 o -2 3 0 6.53 51.10 4.10 o 0 3 0 4.23 7.42 3.58 o 1 3 0 342.68 159.86 3.48 o 2 3 0 18.61 31.24 1.24 o 3 3 0 5527.48 5972.76 194.57 o 4 3 0 3736.71 3518.57 132.19 o 5 3 0 389.37 354.35 4.88 o 6 3 0 45.12 40.88 0.90 o 7 3 0 244.70 226.63 5.32 o 8 3 0 2249.18 2157.38 38.59 o 9 3 0 88.93 106.45 1.80 o 10 3 0 61.41 70.41 2.36 o 11 3 0 299.01 288.24 3.67 o -12 4 0 52.89 71.50 2.51 o -11 4 0 154.58 153.38 3.98 o -10 4 0 81.68 57.91 15.07 o -9 4 0 112.80 78.78 8.40 o -8 4 0 1522.40 1503.22 37.44 o -7 4 0 21.59 19.32 0.48 o -6 4 0 616.28 613.74 8.85 o -1 4 0 1652.01 1387.56 21.95 o 0 4 0 137.79 116.95 2.39 o 1 4 0 3.77 6.60 0.32 o 2 4 0 211.84 103.25 14.07 o 3 4 0 386.96 469.94 6.03 o 4 4 0 889.60 938.16 12.67 o 5 4 0 1139.70 1188.42 15.57 o 6 4 0 240.39 228.90 3.22 o 7 4 0 82.14 76.75 1.99 o 8 4 0 203.79 222.93 3.95 o 9 4 0 726.03 716.40 23.32 o 10 4 0 84.97 80.30 1.34 o -12 5 0 221.73 183.23 14.72 o -11 5 0 1.09 0.55 0.37 o -10 5 0 502.71 542.28 12.48 o -8 5 0 363.83 361.42 5.59 o -7 5 0 10.25 12.18 0.60 o -6 5 0 2688.83 2687.49 59.92 o -5 5 0 2627.77 2837.96 87.96 o -4 5 0 272.23 237.20 40.10 o -3 5 0 251.61 225.63 6.14 o -2 5 0 303.41 387.57 6.61 o -1 5 0 200.76 165.49 2.28 o 1 5 0 426.57 354.14 10.77 o 2 5 0 1260.89 1130.36 36.50 o 3 5 0 2137.93 2026.52 24.03 o 4 5 0 1192.42 1182.09 14.42 o 5 5 0 10.22 8.58 0.87 o 6 5 0 455.24 486.83 17.35 o 7 5 0 336.42 337.07 4.39 o 8 5 0 75.58 76.72 4.43 o 9 5 0 121.51 109.45 1.89 o 10 5 0 229.21 237.93 8.06 o -12 6 0 27.13 25.70 4.28 o -11 6 0 13.46 15.12 0.75 o -10 6 0 355.07 377.85 9.15 o -9 6 0 67.20 59.16 0.98 o -8 6 0 496.72 527.12 15.74 o -7 6 0 475.01 498.54 27.65 o -6 6 0 602.50 742.86 90.20 o -5 6 0 436.03 437.64 10.69 o -4 6 0 1725.76 1755.94 43.18 o -2 6 0 1988.46 1929.65 38.64 o -1 6 0 139.75 86.37 1.65 o 0 6 0 200.93 214.26 8.53 o 1 6 0 301.38 349.55 56.19 o 2 6 0 4404.22 4296.82 94.12 o 3 6 0 3013.07 2808.37 63.25 o 4 6 0 1313.05 1339.53 15.34 o 5 6 0 1187.79 1186.28 14.55 o 6 6 0 158.22 140.93 6.76 o 7 6 0 510.67 500.58 6.33 o 8 6 0 451.95 443.87 5.58 o 9 6 0 167.58 160.41 13.15 o -12 7 0 1.13 0.05 0.45 o -11 7 0 11.41 17.27 5.57 o -10 7 0 699.90 669.72 7.68 o -9 7 0 16.45 14.98 4.10 o -8 7 0 14.51 18.35 6.86 o -7 7 0 367.47 368.47 6.34 o -6 7 0 1540.09 1576.31 78.89 o -5 7 0 398.30 440.47 14.64 o -4 7 0 301.59 291.26 4.46 o -3 7 0 312.53 377.90 6.59 o -2 7 0 1155.68 1197.60 19.30 o -1 7 0 412.35 408.06 7.11 o 1 7 0 9.08 14.02 7.09 o 2 7 0 288.67 362.49 31.77 o 3 7 0 232.58 251.82 3.38 o 4 7 0 169.33 153.33 2.28 o 5 7 0 287.50 289.41 11.16 o 6 7 0 678.36 726.33 8.56 o 7 7 0 144.54 134.90 3.53 o 8 7 0 204.34 221.82 2.99 o 9 7 0 0.88 1.17 0.25 o -12 8 0 90.78 73.93 4.70 o -11 8 0 73.68 72.29 3.26 o -10 8 0 43.49 38.74 1.14 o -9 8 0 107.63 97.66 5.84 o -8 8 0 0.23 4.02 2.24 o -7 8 0 111.80 148.89 3.75 o -6 8 0 938.14 995.71 14.08 o -5 8 0 81.94 74.77 1.20 o -4 8 0 353.59 354.74 6.15 o -2 8 0 1544.66 1548.85 25.09 o -1 8 0 585.59 604.72 10.07 o 0 8 0 133.30 118.93 8.65 o 1 8 0 72.03 78.50 1.24 o 2 8 0 633.74 615.46 7.21 o 3 8 0 245.72 274.08 3.60 o 4 8 0 231.70 281.28 3.70 o 5 8 0 268.94 273.02 4.55 o 6 8 0 48.24 51.50 2.34 o 7 8 0 83.45 70.36 1.96 o 8 8 0 590.00 598.01 10.32 o -11 9 0 305.43 304.62 8.85 o -10 9 0 98.54 93.24 15.96 o -9 9 0 127.57 142.51 2.34 o -8 9 0 454.12 437.88 29.51 o -7 9 0 129.55 170.96 5.92 o -6 9 0 35.07 32.54 15.49 o -5 9 0 199.16 195.67 3.85 o -4 9 0 985.69 995.42 15.96 o -3 9 0 6.86 8.86 0.37 o -2 9 0 44.10 47.98 1.12 o -1 9 0 268.36 238.56 3.51 o 0 9 0 319.09 315.92 4.02 o 1 9 0 5.49 5.77 0.67 o 2 9 0 672.40 711.49 8.83 o 3 9 0 577.51 596.09 29.39 o 4 9 0 85.18 82.20 2.21 o 5 9 0 542.14 539.47 23.64 o 6 9 0 765.44 809.89 9.37 o 7 9 0 43.07 46.20 0.85 o 8 9 0 0.42 1.14 0.26 o -11 10 0 174.71 176.98 18.17 o -10 10 0 66.05 75.74 18.12 o -9 10 0 172.58 169.79 18.15 o -8 10 0 262.35 246.74 7.48 o -7 10 0 165.12 200.87 4.03 o -6 10 0 2078.86 2185.94 41.57 o -5 10 0 342.14 395.47 25.78 o -4 10 0 0.14 0.82 0.32 o -3 10 0 932.80 919.85 15.01 o -2 10 0 177.76 186.63 3.37 o -1 10 0 56.26 54.36 1.26 o 0 10 0 96.32 91.19 1.84 o 1 10 0 229.40 271.46 10.84 o 2 10 0 42.13 41.68 0.74 o 3 10 0 71.11 64.77 3.75 o 4 10 0 200.54 247.06 52.33 o 5 10 0 36.81 23.75 0.70 o 6 10 0 1.76 4.71 0.25 o 7 10 0 24.52 26.91 1.19 o -11 11 0 52.66 51.07 2.66 o -10 11 0 13.86 17.18 0.42 o -9 11 0 114.50 107.85 20.96 o -8 11 0 420.93 433.87 9.85 o -7 11 0 0.27 2.47 0.27 o -6 11 0 106.18 123.51 4.13 o -5 11 0 689.08 680.71 16.51 o -4 11 0 281.76 309.83 9.42 o -3 11 0 1827.10 1860.59 29.76 o -2 11 0 43.13 55.35 1.19 o -1 11 0 925.61 878.96 12.11 o 0 11 0 71.73 63.52 3.16 o 1 11 0 142.83 144.33 2.05 o 2 11 0 26.69 17.15 11.19 o 3 11 0 85.77 84.89 1.75 o 4 11 0 341.98 338.15 7.68 o 5 11 0 181.36 190.59 5.74 o 6 11 0 83.12 82.13 3.80 o 7 11 0 1.06 2.32 0.70 o -10 12 0 169.39 161.65 2.93 o -9 12 0 0.04 0.37 0.30 o -8 12 0 0.24 0.30 0.32 o -7 12 0 4.99 4.89 0.37 o -6 12 0 492.87 525.59 10.32 o -5 12 0 636.45 668.07 18.20 o -4 12 0 17.77 22.23 0.64 o -3 12 0 157.05 172.47 6.39 o -2 12 0 51.54 54.30 10.32 o -1 12 0 145.56 140.67 12.68 o 0 12 0 1062.49 1032.75 16.36 o 1 12 0 2.06 6.25 0.92 o 2 12 0 1229.04 1230.06 21.63 o 3 12 0 23.00 24.44 0.66 o 4 12 0 302.28 300.51 4.85 o 5 12 0 69.48 76.80 1.09 o 6 12 0 1.10 0.09 0.45 o -10 13 0 152.12 139.46 4.60 o -9 13 0 123.45 127.56 2.37 o -8 13 0 159.78 166.97 7.31 o -7 13 0 339.97 330.57 5.73 o -6 13 0 131.01 115.31 3.03 o -5 13 0 275.91 308.09 5.39 o -4 13 0 261.96 273.70 4.89 o -3 13 0 796.38 829.41 13.43 o -2 13 0 239.89 237.42 4.80 o -1 13 0 143.79 135.43 20.73 o 0 13 0 42.01 38.83 1.34 o 1 13 0 0.29 2.33 0.25 o 2 13 0 892.17 1015.08 24.81 o 3 13 0 50.60 52.06 2.46 o 4 13 0 7.33 5.13 1.74 o 5 13 0 64.64 69.61 1.39 o -9 14 0 41.46 43.42 1.14 o -8 14 0 239.35 226.68 4.02 o -7 14 0 31.70 36.71 0.88 o -6 14 0 43.31 48.52 2.39 o -5 14 0 132.76 135.17 14.77 o -4 14 0 997.16 986.23 17.80 o -3 14 0 1.09 2.13 0.38 o -2 14 0 5.31 3.25 1.34 o -1 14 0 0.13 0.93 0.42 o 0 14 0 1109.00 1049.66 16.28 o 1 14 0 4.18 6.89 2.98 o 2 14 0 98.12 106.07 8.48 o 3 14 0 254.30 272.33 11.34 o 4 14 0 110.20 112.97 10.34 o -8 15 0 99.00 95.76 1.81 o -7 15 0 0.67 0.15 0.25 o -6 15 0 664.09 629.50 10.56 o -5 15 0 1.56 4.34 0.31 o -4 15 0 0.12 1.16 0.31 o -3 15 0 30.37 31.76 0.81 o -2 15 0 232.66 237.98 8.20 o -1 15 0 117.65 106.20 7.61 o 0 15 0 123.39 143.62 6.22 o 1 15 0 141.07 121.68 1.89 o 2 15 0 110.87 119.71 1.72 o 3 15 0 94.91 101.08 1.42 o -7 16 0 11.04 18.46 0.59 o -6 16 0 119.44 117.11 2.18 o -5 16 0 3.93 3.29 0.30 o -4 16 0 151.80 169.05 2.99 o -3 16 0 81.97 81.91 1.55 o -2 16 0 31.65 24.43 0.68 o -1 16 0 205.20 184.35 7.01 o 0 16 0 66.25 67.19 1.20 o 1 16 0 23.16 25.19 2.51 o -5 17 0 0.37 1.66 0.32 o -4 17 0 8.65 4.33 0.31 o -3 17 0 175.57 176.55 3.07 o -2 17 0 6.96 5.42 0.39 o -1 17 0 39.79 35.04 7.83 o 1 -17 1 210.50 197.23 6.51 o 2 -17 1 62.33 70.18 2.11 o 3 -17 1 66.15 75.87 2.01 o 4 -17 1 117.01 101.59 1.99 o 5 -17 1 0.87 0.06 0.24 o 6 -17 1 1.28 0.53 0.25 o -2 -16 1 47.81 41.27 2.49 o -1 -16 1 550.04 547.52 10.91 o 0 -16 1 26.57 27.95 0.65 o 1 -16 1 112.67 104.99 1.58 o 2 -16 1 253.91 251.94 4.34 o 3 -16 1 67.13 54.93 1.14 o 4 -16 1 173.25 166.07 18.45 o 5 -16 1 228.60 231.00 3.94 o 6 -16 1 168.25 143.81 2.61 o 7 -16 1 2.23 2.29 0.31 o -3 -15 1 302.93 290.53 5.54 o -2 -15 1 134.08 124.85 1.74 o -1 -15 1 135.72 134.42 2.05 o 0 -15 1 14.30 17.68 0.59 o 1 -15 1 197.09 190.25 6.71 o 2 -15 1 56.49 59.54 1.30 o 3 -15 1 321.22 336.80 8.15 o 4 -15 1 106.60 89.41 3.06 o 5 -15 1 191.85 192.13 4.55 o 6 -15 1 22.04 26.24 1.24 o 7 -15 1 591.58 576.97 24.07 o 8 -15 1 2.61 4.36 0.60 o -4 -14 1 92.35 81.40 1.17 o -3 -14 1 365.19 369.87 37.84 o -2 -14 1 121.92 106.47 1.52 o -1 -14 1 14.54 11.23 0.87 o 0 -14 1 135.54 150.82 30.60 o 1 -14 1 869.07 866.23 11.43 o 2 -14 1 16.37 18.82 0.57 o 3 -14 1 22.70 20.00 0.65 o 4 -14 1 6.58 3.12 0.30 o 5 -14 1 929.92 906.68 14.52 o 6 -14 1 28.36 24.87 0.65 o 7 -14 1 14.29 13.92 0.51 o 8 -14 1 9.10 11.00 1.04 o 9 -14 1 283.55 253.94 4.32 o -5 -13 1 57.67 62.41 1.03 o -4 -13 1 567.06 539.73 6.74 o -3 -13 1 14.39 16.08 0.99 o -2 -13 1 295.34 313.02 9.82 o -1 -13 1 1058.70 1016.29 12.29 o 0 -13 1 27.26 22.52 0.70 o 1 -13 1 206.41 196.74 2.67 o 2 -13 1 156.94 171.86 3.18 o 3 -13 1 1277.29 1259.43 20.28 o 4 -13 1 2.44 5.28 0.33 o 5 -13 1 292.99 329.67 5.79 o 6 -13 1 275.33 262.19 9.10 o 7 -13 1 321.00 298.06 16.46 o 8 -13 1 15.76 17.78 0.50 o 9 -13 1 58.17 66.37 1.37 o 10 -13 1 44.65 39.27 1.32 o -6 -12 1 28.33 28.42 1.29 o -5 -12 1 18.86 18.75 0.65 o -4 -12 1 165.54 167.21 6.74 o -3 -12 1 744.24 754.56 10.10 o -2 -12 1 38.31 25.37 0.68 o -1 -12 1 44.13 35.24 1.27 o 0 -12 1 456.15 417.77 8.15 o 1 -12 1 1347.34 1342.80 19.36 o 2 -12 1 335.11 377.75 6.59 o 3 -12 1 51.12 62.17 3.31 o 4 -12 1 1019.96 1088.80 17.51 o 5 -12 1 39.83 54.98 1.32 o 6 -12 1 403.09 399.56 9.52 o 7 -12 1 307.63 316.27 6.61 o 8 -12 1 40.49 32.92 0.79 o 9 -12 1 87.95 88.78 3.08 o 10 -12 1 0.56 0.47 0.19 o -7 -11 1 20.11 21.19 0.50 o -6 -11 1 144.64 148.52 3.18 o -5 -11 1 558.76 569.04 6.99 o -4 -11 1 130.62 129.36 14.12 o -3 -11 1 317.98 302.13 5.69 o -2 -11 1 1.57 3.47 0.30 o -1 -11 1 799.65 814.41 31.20 o 0 -11 1 163.57 168.16 4.28 o 1 -11 1 114.27 112.95 1.72 o 2 -11 1 2483.16 2532.57 40.45 o 3 -11 1 119.98 114.09 2.18 o 4 -11 1 441.51 454.26 7.66 o 5 -11 1 760.11 849.94 22.97 o 6 -11 1 324.45 324.42 5.54 o 7 -11 1 362.73 377.75 6.35 o 8 -11 1 60.50 54.04 15.34 o 9 -11 1 562.04 579.48 7.17 o 10 -11 1 0.62 0.99 0.30 o 11 -11 1 4.83 6.00 0.30 o -8 -10 1 126.00 117.93 1.89 o -7 -10 1 524.24 532.11 11.44 o -6 -10 1 5.95 6.23 0.92 o -5 -10 1 44.57 52.61 2.76 o -4 -10 1 330.63 334.81 4.26 o -3 -10 1 346.81 380.53 15.64 o -2 -10 1 193.62 204.26 3.75 o -1 -10 1 219.99 236.76 3.43 o 0 -10 1 1832.04 1820.70 154.79 o 1 -10 1 525.08 618.07 57.38 o 2 -10 1 617.44 619.02 10.32 o 3 -10 1 428.20 457.11 12.13 o 4 -10 1 1756.10 2009.75 35.88 o 5 -10 1 663.67 742.97 12.22 o 6 -10 1 104.26 87.95 1.76 o 7 -10 1 514.59 523.73 10.44 o 8 -10 1 86.27 98.81 1.84 o 9 -10 1 213.83 196.62 4.77 o 10 -10 1 570.16 563.14 31.13 o 11 -10 1 283.43 291.60 6.94 o -8 -9 1 2.23 3.93 0.47 o -7 -9 1 22.50 28.57 6.94 o -6 -9 1 5.40 5.98 0.37 o -5 -9 1 785.33 806.90 10.52 o -4 -9 1 298.26 315.43 12.21 o -3 -9 1 1625.30 1613.20 75.75 o -2 -9 1 53.29 48.37 0.94 o -1 -9 1 246.77 272.93 5.62 o 0 -9 1 132.71 110.41 2.19 o 1 -9 1 1811.67 1809.25 29.50 o 2 -9 1 3.12 2.16 0.32 o 3 -9 1 10.23 11.40 0.57 o 4 -9 1 20.41 18.93 0.58 o 5 -9 1 2042.52 2229.47 35.09 o 6 -9 1 74.39 88.40 23.57 o 7 -9 1 268.51 258.55 5.77 o 8 -9 1 108.18 134.73 2.59 o 9 -9 1 241.08 270.00 40.70 o 10 -9 1 213.96 238.44 5.94 o 11 -9 1 140.35 126.90 1.97 o -9 -8 1 22.99 24.63 4.20 o -8 -8 1 8.45 4.76 1.72 o -7 -8 1 904.08 992.18 23.82 o -6 -8 1 898.85 887.76 15.12 o -5 -8 1 1568.04 1550.56 19.93 o -4 -8 1 1375.27 1513.83 20.06 o -3 -8 1 1535.88 1627.18 32.12 o -2 -8 1 1263.89 1291.83 16.84 o -1 -8 1 5663.93 6072.31 190.39 o 0 -8 1 3.84 1.94 0.20 o 1 -8 1 16.88 18.04 0.39 o 2 -8 1 163.59 209.60 4.40 o 3 -8 1 803.27 820.61 13.56 o 4 -8 1 182.90 173.20 3.28 o 5 -8 1 275.55 275.25 15.91 o 6 -8 1 68.51 61.51 21.73 o 7 -8 1 284.77 291.04 31.35 o 8 -8 1 216.61 244.48 11.68 o 9 -8 1 335.14 315.08 8.75 o 10 -8 1 547.45 543.29 16.98 o 11 -8 1 41.59 69.31 11.73 o -9 -7 1 726.73 776.89 20.59 o -8 -7 1 62.51 56.32 9.30 o -7 -7 1 33.05 31.48 0.62 o -6 -7 1 36.53 36.29 1.94 o -5 -7 1 295.11 306.43 3.94 o -4 -7 1 615.16 623.03 8.45 o -3 -7 1 1920.91 1855.76 40.65 o -2 -7 1 162.67 169.15 2.31 o -1 -7 1 477.32 531.10 14.27 o 0 -7 1 377.85 307.44 6.17 o 2 -7 1 467.99 413.10 7.06 o 3 -7 1 947.16 964.11 15.94 o 4 -7 1 2323.10 2655.03 80.23 o 5 -7 1 2135.49 2337.86 42.37 o 6 -7 1 113.19 120.26 9.22 o 7 -7 1 1333.37 1351.46 16.20 o 8 -7 1 380.54 365.85 7.16 o 9 -7 1 665.56 658.80 8.73 o 10 -7 1 1.55 3.66 1.04 o 11 -7 1 251.00 212.97 11.83 o -10 -6 1 28.60 31.46 0.60 o -9 -6 1 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