data_2240061 _cell_angle_alpha 90.000 _cell_angle_beta 108.800 _cell_angle_gamma 90.000 _cell_length_a 11.3395 _cell_length_b 8.0093 _cell_length_c 9.0439 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file rn2128Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 1271 IN PC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.33 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, 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 3 1 -11 271.60 257.71 30.95 o 4 1 -11 226.95 211.64 26.99 o 5 1 -11 353.02 357.23 26.16 o 6 1 -11 23.62 22.00 10.80 o 7 1 -11 384.09 401.10 27.80 o 8 1 -11 280.54 287.73 35.99 o 2 2 -11 8.44 7.20 14.04 o 3 2 -11 13.34 10.80 15.12 o 4 2 -11 70.15 64.79 19.44 o 5 2 -11 78.84 69.83 19.80 o 6 2 -11 35.61 38.52 11.58 o 7 2 -11 14.72 24.98 11.15 o 4 3 -11 16.43 19.08 16.20 o 5 3 -11 433.80 434.44 44.27 o -2 0 -10 213.58 231.44 28.07 o -1 0 -10 55.13 60.83 16.56 o 1 0 -10 368.74 354.17 43.55 o 2 0 -10 93.91 77.51 13.06 o 3 0 -10 319.55 326.38 24.37 o 4 0 -10 285.63 271.55 23.41 o 5 0 -10 482.05 439.96 29.45 o 6 0 -10 735.77 786.29 48.36 o 7 0 -10 311.71 287.69 24.08 o 8 0 -10 262.94 279.31 30.23 o 9 0 -10 552.84 486.99 50.39 o 10 0 -10 87.76 105.10 21.96 o -2 1 -10 5.52 12.58 9.52 o -1 1 -10 0.14 -12.96 11.16 o 1 1 -10 55.80 49.55 9.98 o 2 1 -10 32.88 27.17 8.42 o 3 1 -10 30.92 27.58 8.40 o 4 1 -10 69.39 66.06 8.57 o 5 1 -10 62.39 49.17 7.90 o 6 1 -10 26.11 19.53 6.85 o 7 1 -10 12.92 23.15 8.10 o 8 1 -10 5.39 4.81 7.60 o 9 1 -10 12.10 1.51 9.54 o 10 1 -10 10.91 4.38 9.80 o -2 2 -10 143.53 169.63 15.27 o -1 2 -10 156.76 168.28 16.19 o 0 2 -10 93.21 100.32 10.00 o 1 2 -10 378.01 396.74 25.13 o 2 2 -10 11.53 14.40 9.67 o 3 2 -10 154.31 168.02 14.82 o 4 2 -10 411.18 399.36 24.42 o 5 2 -10 284.95 314.55 17.41 o 6 2 -10 389.40 399.72 22.02 o 7 2 -10 128.62 134.85 13.02 o 8 2 -10 498.75 495.22 26.57 o 9 2 -10 377.62 369.72 29.52 o 10 2 -10 101.41 115.02 16.03 o -1 3 -10 29.90 40.67 9.60 o 0 3 -10 12.49 9.02 6.45 o 1 3 -10 30.72 21.47 7.08 o 2 3 -10 8.60 4.39 7.19 o 3 3 -10 54.12 50.37 8.47 o 4 3 -10 197.73 199.47 14.03 o 5 3 -10 14.85 17.81 9.99 o 6 3 -10 8.49 2.79 7.09 o 7 3 -10 109.24 112.69 12.49 o 8 3 -10 41.73 44.75 9.35 o 9 3 -10 72.54 59.16 12.98 o 0 4 -10 3.49 10.57 8.11 o 1 4 -10 214.10 220.41 14.70 o 2 4 -10 65.98 61.97 8.61 o 3 4 -10 149.13 156.38 27.53 o 4 4 -10 183.80 201.04 17.64 o 5 4 -10 62.18 75.17 10.99 o 6 4 -10 467.02 480.98 38.51 o 7 4 -10 25.78 30.05 7.50 o 8 4 -10 251.99 251.27 16.92 o 3 5 -10 0.97 0.94 6.17 o 4 5 -10 10.35 3.15 8.46 o 5 5 -10 25.70 28.81 15.66 o -4 1 -9 43.42 61.36 8.33 o -3 1 -9 269.46 290.44 19.25 o -2 1 -9 61.78 62.64 8.30 o -1 1 -9 414.34 396.93 25.50 o 0 1 -9 341.78 351.29 33.83 o 1 1 -9 687.53 669.90 32.01 o 2 1 -9 985.21 993.89 40.30 o 3 1 -9 17.08 14.85 5.70 o 4 1 -9 556.68 579.82 24.59 o 5 1 -9 272.80 273.72 15.81 o 6 1 -9 421.84 424.47 20.15 o 7 1 -9 889.85 895.74 37.80 o 8 1 -9 220.63 209.13 13.99 o 9 1 -9 624.94 609.62 28.35 o 10 1 -9 422.96 396.02 25.20 o 11 1 -9 147.85 155.87 17.54 o 12 1 -9 548.50 522.11 36.27 o -4 2 -9 0.99 6.83 6.27 o -3 2 -9 16.27 13.40 6.52 o -2 2 -9 0.39 -0.90 5.70 o -1 2 -9 1.56 4.01 5.72 o 0 2 -9 14.29 11.63 7.06 o 1 2 -9 95.66 97.65 8.57 o 2 2 -9 144.04 144.85 9.98 o 3 2 -9 24.93 22.30 4.97 o 4 2 -9 30.44 32.41 6.51 o 5 2 -9 221.19 220.60 13.54 o 6 2 -9 132.51 143.45 11.17 o 7 2 -9 36.61 29.71 6.85 o 8 2 -9 54.13 54.10 8.46 o 9 2 -9 29.95 33.48 8.90 o 10 2 -9 35.07 35.62 9.55 o 11 2 -9 21.85 21.24 10.94 o -3 3 -9 249.51 295.06 15.19 o -2 3 -9 46.71 43.77 7.61 o -1 3 -9 362.98 389.32 20.43 o 0 3 -9 165.15 180.02 12.59 o 1 3 -9 62.13 75.98 9.16 o 2 3 -9 702.49 746.26 29.75 o 3 3 -9 11.26 9.97 5.25 o 4 3 -9 278.04 294.61 15.55 o 5 3 -9 362.50 352.94 16.11 o 6 3 -9 239.44 249.84 12.39 o 7 3 -9 646.91 638.48 28.68 o 8 3 -9 107.51 95.25 10.01 o 9 3 -9 561.32 558.30 31.14 o 10 3 -9 303.93 298.75 21.03 o 11 3 -9 106.52 87.46 14.74 o -3 4 -9 26.77 28.25 7.21 o -2 4 -9 118.60 112.69 10.40 o -1 4 -9 2.56 2.65 5.83 o 0 4 -9 54.14 48.93 7.57 o 1 4 -9 42.95 34.58 6.43 o 2 4 -9 43.13 40.16 7.45 o 3 4 -9 416.18 412.30 23.08 o 4 4 -9 33.34 32.92 7.21 o 5 4 -9 30.23 28.90 7.18 o 6 4 -9 73.06 84.99 8.43 o 7 4 -9 47.49 48.15 7.90 o 8 4 -9 106.62 113.56 11.58 o 9 4 -9 9.77 9.83 6.42 o 10 4 -9 1.75 3.81 9.89 o -1 5 -9 189.09 211.61 14.03 o 0 5 -9 127.18 133.90 10.92 o 1 5 -9 32.74 43.67 7.27 o 2 5 -9 150.94 161.84 11.78 o 3 5 -9 107.00 99.09 11.64 o 4 5 -9 64.00 65.98 10.03 o 5 5 -9 253.83 263.80 20.32 o 6 5 -9 132.69 160.74 14.61 o 7 5 -9 218.37 219.20 14.67 o 8 5 -9 35.96 38.12 8.16 o 9 5 -9 355.36 348.07 27.59 o 1 6 -9 48.49 53.37 9.76 o 2 6 -9 39.30 41.06 6.01 o 3 6 -9 66.29 63.30 8.26 o 4 6 -9 18.51 12.48 6.55 o 5 6 -9 37.40 32.13 9.72 o 6 6 -9 43.86 43.01 9.37 o -6 0 -8 13.77 11.79 8.01 o -5 0 -8 260.34 251.64 18.67 o -4 0 -8 82.85 92.72 11.82 o -3 0 -8 280.76 275.04 18.29 o -2 0 -8 241.73 231.60 17.98 o 0 0 -8 1156.31 1117.47 59.80 o 1 0 -8 438.48 398.06 29.83 o 2 0 -8 1389.81 1395.82 71.89 o 3 0 -8 2114.69 2108.32 112.15 o 4 0 -8 313.69 325.04 22.70 o 5 0 -8 477.30 514.19 32.50 o 6 0 -8 745.76 753.66 46.68 o 7 0 -8 387.73 391.50 27.06 o 8 0 -8 926.95 879.64 51.41 o 9 0 -8 377.11 328.94 33.65 o 10 0 -8 723.70 677.03 55.79 o 11 0 -8 744.97 713.74 66.59 o 12 0 -8 1182.14 1122.27 88.54 o 13 0 -8 195.82 206.96 28.79 o -6 1 -8 1.41 7.47 5.46 o -5 1 -8 40.86 31.99 9.85 o -4 1 -8 22.40 22.39 6.45 o -3 1 -8 26.04 25.71 6.41 o -2 1 -8 56.20 57.29 6.35 o -1 1 -8 51.14 52.79 8.13 o 0 1 -8 40.44 40.86 5.81 o 1 1 -8 103.66 104.49 7.03 o 2 1 -8 103.68 102.22 6.90 o 3 1 -8 47.58 52.58 6.39 o 4 1 -8 20.97 27.96 5.52 o 5 1 -8 51.88 59.74 6.92 o 6 1 -8 25.67 27.09 5.89 o 7 1 -8 81.92 78.95 8.31 o 8 1 -8 16.45 11.60 5.72 o 9 1 -8 64.44 55.95 8.10 o 10 1 -8 48.23 35.62 10.86 o 11 1 -8 73.36 71.31 12.97 o 12 1 -8 55.23 32.21 11.83 o 13 1 -8 34.74 18.89 10.94 o -6 2 -8 5.54 12.12 7.22 o -5 2 -8 161.64 158.23 11.83 o -4 2 -8 118.16 129.01 10.99 o -3 2 -8 151.23 163.44 9.57 o -2 2 -8 331.19 328.62 18.18 o -1 2 -8 101.51 117.15 8.89 o 0 2 -8 621.18 636.60 30.67 o 1 2 -8 559.85 567.28 25.27 o 2 2 -8 779.73 800.65 26.86 o 3 2 -8 806.96 800.66 28.72 o 4 2 -8 138.17 137.87 9.04 o 5 2 -8 819.68 795.43 27.19 o 6 2 -8 427.80 420.19 20.86 o 7 2 -8 570.84 534.25 23.65 o 8 2 -8 641.55 596.83 28.15 o 9 2 -8 141.85 125.39 11.21 o 10 2 -8 916.52 868.87 42.65 o 11 2 -8 360.85 359.66 27.98 o 12 2 -8 159.31 183.71 18.95 o -5 3 -8 12.33 8.54 5.90 o -4 3 -8 61.18 64.83 7.13 o -3 3 -8 1.77 3.21 4.56 o -2 3 -8 68.38 67.95 7.85 o -1 3 -8 5.35 2.33 5.03 o 0 3 -8 48.90 44.30 6.15 o 1 3 -8 362.49 359.00 16.88 o 2 3 -8 35.79 31.44 5.63 o 3 3 -8 25.16 26.91 4.43 o 4 3 -8 198.98 196.80 10.08 o 5 3 -8 31.45 24.19 4.61 o 6 3 -8 273.96 265.01 12.35 o 7 3 -8 89.44 90.52 7.43 o 8 3 -8 8.02 2.96 4.38 o 9 3 -8 188.70 186.61 13.41 o 10 3 -8 12.03 16.36 9.68 o 11 3 -8 35.23 36.95 11.56 o 12 3 -8 45.96 41.99 12.37 o -5 4 -8 134.11 167.26 12.38 o -4 4 -8 48.28 51.73 5.93 o -3 4 -8 37.47 50.83 6.09 o -2 4 -8 187.23 197.81 10.46 o -1 4 -8 155.30 151.15 9.07 o 0 4 -8 342.87 346.72 15.11 o 1 4 -8 230.72 237.16 11.21 o 2 4 -8 167.54 181.80 10.44 o 3 4 -8 838.90 849.43 37.28 o 4 4 -8 19.04 20.45 6.17 o 5 4 -8 358.25 362.72 16.57 o 6 4 -8 195.95 199.76 11.00 o 7 4 -8 416.62 429.67 17.16 o 8 4 -8 552.76 534.73 22.28 o 9 4 -8 44.24 52.47 6.62 o 10 4 -8 547.19 485.67 34.33 o 11 4 -8 236.05 232.47 22.63 o -4 5 -8 162.53 174.57 14.57 o -3 5 -8 10.37 7.01 5.26 o -2 5 -8 24.20 27.07 5.76 o -1 5 -8 149.54 145.12 8.92 o 0 5 -8 21.30 14.49 4.42 o 1 5 -8 55.54 49.74 5.36 o 2 5 -8 13.14 11.78 4.08 o 3 5 -8 38.82 35.32 5.40 o 4 5 -8 271.96 255.96 12.86 o 5 5 -8 42.82 43.97 7.44 o 6 5 -8 74.54 76.03 7.57 o 7 5 -8 22.04 20.92 5.85 o 8 5 -8 55.68 60.56 10.31 o 9 5 -8 152.78 141.05 20.70 o 10 5 -8 6.99 5.12 10.62 o -2 6 -8 51.96 56.97 9.21 o -1 6 -8 71.87 71.53 7.58 o 0 6 -8 175.63 180.26 11.46 o 1 6 -8 115.46 132.80 9.83 o 2 6 -8 138.36 159.58 8.55 o 3 6 -8 243.99 263.94 11.82 o 4 6 -8 31.16 28.82 6.49 o 5 6 -8 90.78 96.76 7.74 o 6 6 -8 101.49 103.48 14.87 o 7 6 -8 76.93 87.05 13.73 o 8 6 -8 137.96 143.37 17.46 o 1 7 -8 61.46 66.25 9.53 o 2 7 -8 49.74 33.83 15.48 o 3 7 -8 50.07 48.59 16.56 o 4 7 -8 85.13 72.71 20.16 o 5 7 -8 26.95 -6.12 14.40 o 6 7 -8 55.64 44.99 18.36 o -7 1 -7 198.82 208.91 11.81 o -6 1 -7 369.95 396.54 18.77 o -5 1 -7 39.55 36.08 5.45 o -4 1 -7 619.57 620.93 24.58 o -3 1 -7 427.75 428.38 19.90 o -2 1 -7 775.20 723.71 28.89 o -1 1 -7 766.80 779.87 41.36 o 0 1 -7 186.62 183.61 9.44 o 1 1 -7 1838.25 1803.40 51.27 o 2 1 -7 325.61 296.52 14.53 o 3 1 -7 1391.88 1306.63 42.48 o 4 1 -7 1823.44 1801.60 59.47 o 5 1 -7 376.71 355.70 17.01 o 6 1 -7 1097.26 1087.62 42.45 o 7 1 -7 641.77 634.68 28.02 o 8 1 -7 515.29 556.96 33.06 o 9 1 -7 842.25 816.29 44.40 o 10 1 -7 289.74 292.79 20.99 o 11 1 -7 513.74 498.70 33.97 o 12 1 -7 545.51 487.66 34.84 o 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23.88 o 7 3 -7 484.54 490.01 19.45 o 8 3 -7 761.62 767.37 28.53 o 9 3 -7 743.73 735.89 30.98 o 10 3 -7 78.89 80.19 12.33 o 11 3 -7 670.49 651.57 40.72 o 12 3 -7 194.22 192.64 20.34 o -6 4 -7 27.78 35.26 7.10 o -5 4 -7 130.65 140.60 9.07 o -4 4 -7 16.56 17.24 4.23 o -3 4 -7 76.90 75.29 6.24 o -2 4 -7 25.81 21.01 4.31 o -1 4 -7 52.53 49.98 5.22 o 0 4 -7 588.33 561.56 20.23 o 1 4 -7 170.19 168.80 8.14 o 2 4 -7 83.41 80.52 5.64 o 3 4 -7 119.78 125.42 6.62 o 4 4 -7 134.63 137.97 6.73 o 5 4 -7 209.22 225.64 9.47 o 6 4 -7 39.96 31.78 4.09 o 7 4 -7 9.21 9.63 4.22 o 8 4 -7 184.23 182.97 11.50 o 9 4 -7 72.86 65.67 9.98 o 10 4 -7 79.43 86.23 11.29 o 11 4 -7 17.52 15.50 10.56 o 12 4 -7 51.61 35.88 12.58 o -5 5 -7 7.31 8.94 6.76 o -4 5 -7 156.71 164.84 10.92 o -3 5 -7 130.75 132.48 9.51 o -2 5 -7 89.46 96.61 6.71 o -1 5 -7 123.78 147.46 8.45 o 0 5 -7 311.68 281.44 12.23 o 1 5 -7 195.84 201.78 9.33 o 2 5 -7 391.64 393.95 15.39 o 3 5 -7 298.75 292.27 12.87 o 4 5 -7 509.81 492.08 18.21 o 5 5 -7 23.56 26.29 4.19 o 6 5 -7 448.55 440.66 16.44 o 7 5 -7 100.96 106.92 10.86 o 8 5 -7 478.80 503.93 25.97 o 9 5 -7 175.78 147.09 13.94 o 10 5 -7 76.68 79.12 13.35 o 11 5 -7 311.21 313.22 24.94 o -4 6 -7 37.95 48.95 8.06 o -3 6 -7 122.90 121.09 11.23 o -2 6 -7 26.51 33.16 5.45 o -1 6 -7 111.98 113.68 8.43 o 0 6 -7 83.43 79.05 7.37 o 1 6 -7 1.33 5.84 3.96 o 2 6 -7 183.64 182.51 8.93 o 3 6 -7 16.92 17.76 4.06 o 4 6 -7 158.82 150.26 9.00 o 5 6 -7 560.13 570.35 23.85 o 6 6 -7 13.25 6.81 4.68 o 7 6 -7 93.77 94.72 8.36 o 8 6 -7 25.27 25.71 5.88 o 9 6 -7 11.64 13.51 8.50 o 10 6 -7 215.12 232.38 21.96 o -2 7 -7 17.49 42.83 15.48 o -1 7 -7 106.04 88.90 18.72 o 0 7 -7 32.61 39.95 14.76 o 1 7 -7 113.27 124.94 11.61 o 2 7 -7 65.17 62.03 7.93 o 3 7 -7 163.49 171.03 12.08 o 4 7 -7 53.14 58.21 9.27 o 5 7 -7 186.98 190.24 11.49 o 6 7 -7 78.08 78.91 10.14 o 7 7 -7 156.55 156.73 12.10 o 8 7 -7 108.11 107.56 22.32 o 1 8 -7 5.81 22.68 15.48 o 2 8 -7 142.04 125.26 23.04 o 3 8 -7 29.02 31.31 15.84 o 4 8 -7 17.47 10.43 10.14 o -9 0 -6 82.30 88.44 11.05 o -8 0 -6 203.97 216.43 26.99 o -7 0 -6 8.35 11.02 6.71 o -6 0 -6 557.14 568.95 31.48 o -5 0 -6 303.07 317.11 21.85 o -4 0 -6 124.33 142.60 9.28 o -3 0 -6 1915.90 1940.65 62.90 o -2 0 -6 973.71 946.76 34.87 o -1 0 -6 1380.50 1369.21 45.92 o 0 0 -6 1851.26 1786.34 64.28 o 1 0 -6 1826.00 1874.77 59.57 o 2 0 -6 1232.57 1185.46 37.60 o 3 0 -6 955.94 976.26 35.05 o 4 0 -6 1642.03 1564.56 52.06 o 5 0 -6 1368.16 1270.39 50.69 o 6 0 -6 1051.64 1017.53 72.35 o 7 0 -6 1410.36 1423.53 92.50 o 9 0 -6 3157.33 3222.82 219.56 o 10 0 -6 310.83 253.03 25.92 o 11 0 -6 227.63 217.40 26.27 o 12 0 -6 823.71 827.48 68.39 o 13 0 -6 229.26 218.48 32.39 o 14 0 -6 236.98 229.64 30.59 o -9 1 -6 0.48 0.71 4.74 o -8 1 -6 47.72 40.86 5.37 o -7 1 -6 49.16 54.67 5.48 o -6 1 -6 61.39 65.05 5.66 o -5 1 -6 40.13 30.98 4.25 o -4 1 -6 73.65 61.70 4.47 o -3 1 -6 37.02 42.99 3.86 o -2 1 -6 107.70 107.38 5.79 o -1 1 -6 21.49 28.49 3.17 o 0 1 -6 17.56 15.01 1.99 o 1 1 -6 16.85 19.73 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