data_1542457 _cell_angle_alpha 107.160 _cell_angle_beta 103.719 _cell_angle_gamma 96.550 _cell_length_a 9.2984 _cell_length_b 9.3261 _cell_length_c 12.5747 _exptl_crystal_F_000 498.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file cv4002Isup2.hkl _cod_data_source_block I _shelx_title ' 1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.15 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 2 0 0 1397.52 1347.20 30.15 o 3 0 0 1046.07 995.34 15.42 o 4 0 0 4663.70 4770.13 53.07 o 5 0 0 1422.36 1510.67 39.79 o 6 0 0 38.05 38.69 4.92 o 7 0 0 548.10 553.04 30.61 o 8 0 0 151.76 181.53 21.45 o 9 0 0 51.00 117.14 50.15 o 10 0 0 369.63 312.51 67.83 o -10 1 0 158.49 168.63 40.77 o -9 1 0 332.52 407.77 103.29 o -8 1 0 180.78 199.09 22.05 o -7 1 0 427.35 441.27 13.84 o -6 1 0 731.07 724.04 13.77 o -5 1 0 2149.89 2138.96 32.42 o -4 1 0 1811.72 1774.36 28.67 o -3 1 0 6247.86 6026.16 47.00 o -2 1 0 6192.02 5897.14 45.70 o 1 1 0 631.88 655.61 19.10 o 2 1 0 803.02 843.50 38.42 o 3 1 0 81.35 106.01 8.42 o 4 1 0 1356.24 1303.81 24.71 o 5 1 0 425.25 385.31 22.82 o 6 1 0 473.24 509.57 22.20 o 7 1 0 544.58 514.33 17.31 o 8 1 0 1770.87 1747.79 66.90 o 9 1 0 710.55 786.58 121.21 o 10 1 0 223.36 244.96 79.93 o -10 2 0 104.32 163.92 39.20 o -9 2 0 212.99 204.46 46.27 o -8 2 0 534.51 600.73 23.53 o -7 2 0 78.06 60.58 6.63 o -6 2 0 883.97 886.46 21.74 o -5 2 0 244.94 229.81 10.74 o -4 2 0 1252.01 1228.83 40.04 o -3 2 0 821.09 750.30 17.96 o -2 2 0 627.79 651.97 14.63 o -1 2 0 93.16 135.63 21.08 o 0 2 0 1257.84 1314.78 20.73 o 1 2 0 3230.66 3206.05 41.16 o 2 2 0 691.56 590.24 18.00 o 3 2 0 1350.30 1331.06 33.59 o 4 2 0 12.71 18.74 3.68 o 5 2 0 1777.48 1825.72 33.63 o 6 2 0 717.34 729.57 38.36 o 7 2 0 6.47 17.78 8.83 o 8 2 0 2416.92 2435.40 91.72 o 9 2 0 973.11 936.23 88.42 o -10 3 0 139.01 148.87 37.86 o -9 3 0 41.08 44.86 13.51 o -8 3 0 187.91 159.62 21.83 o -7 3 0 772.87 843.63 24.49 o -6 3 0 83.79 82.73 8.28 o -5 3 0 754.87 774.13 21.29 o -4 3 0 1856.63 1789.57 31.96 o -3 3 0 2458.91 2401.36 29.75 o -2 3 0 1836.42 1892.44 24.02 o -1 3 0 3856.05 3647.59 46.16 o 1 3 0 850.43 849.90 27.58 o 2 3 0 1349.23 1191.21 27.39 o 3 3 0 2240.62 2208.04 44.70 o 4 3 0 150.50 143.18 12.31 o 5 3 0 584.86 587.87 53.32 o 6 3 0 1016.43 987.42 65.01 o 7 3 0 382.88 421.75 32.59 o 8 3 0 612.55 677.44 74.21 o 9 3 0 213.34 177.59 26.97 o -10 4 0 197.33 210.23 49.64 o -9 4 0 8.48 38.97 15.19 o -8 4 0 2005.51 1854.26 67.62 o -7 4 0 1110.46 1218.87 24.58 o -6 4 0 747.02 694.34 25.87 o -5 4 0 1259.95 1466.78 29.02 o -4 4 0 1742.06 1646.61 30.24 o -3 4 0 6338.33 6449.48 134.80 o -2 4 0 2039.58 2108.05 42.27 o -1 4 0 619.66 553.76 20.59 o 0 4 0 443.94 376.05 46.73 o 1 4 0 1.13 4.16 9.82 o 2 4 0 303.45 251.49 21.06 o 3 4 0 527.05 506.62 24.21 o 4 4 0 257.44 246.49 15.99 o 5 4 0 153.53 180.66 20.89 o 6 4 0 137.59 134.33 21.74 o 7 4 0 313.97 292.05 40.91 o 8 4 0 40.52 36.30 24.59 o -10 5 0 64.13 35.05 23.36 o -9 5 0 94.50 140.77 29.11 o -8 5 0 1078.00 998.85 45.90 o -7 5 0 1084.35 1110.26 54.34 o -6 5 0 399.89 367.82 36.78 o -5 5 0 243.78 329.97 18.31 o -4 5 0 1763.30 1645.10 36.25 o -3 5 0 370.47 435.43 14.21 o -2 5 0 1334.41 1279.97 32.22 o -1 5 0 1103.39 1297.91 54.65 o 0 5 0 1141.12 1085.29 34.96 o 1 5 0 529.81 553.23 28.10 o 2 5 0 229.47 205.09 31.61 o 3 5 0 395.80 425.95 23.71 o 4 5 0 600.90 640.84 23.32 o 5 5 0 398.66 391.51 45.27 o 6 5 0 736.82 658.15 33.82 o 7 5 0 447.33 451.87 59.04 o 8 5 0 387.09 313.20 146.79 o -9 6 0 149.43 110.77 38.74 o -8 6 0 264.95 251.88 37.45 o -7 6 0 393.19 366.24 59.54 o -6 6 0 466.77 427.67 25.38 o -5 6 0 892.70 950.98 47.38 o -4 6 0 41.97 17.84 6.24 o -3 6 0 517.93 575.40 21.44 o -2 6 0 1069.61 944.34 30.01 o -1 6 0 171.30 167.43 20.85 o 0 6 0 545.36 463.50 65.50 o 1 6 0 2111.01 2405.98 58.45 o 2 6 0 1163.13 959.81 48.58 o 3 6 0 218.70 203.91 33.81 o 4 6 0 647.07 634.05 34.88 o 5 6 0 1847.34 1872.51 95.14 o 6 6 0 1137.88 1119.60 76.41 o 7 6 0 177.80 172.40 34.84 o -9 7 0 178.13 172.65 38.09 o -8 7 0 288.66 276.68 31.49 o -7 7 0 276.91 224.41 37.81 o -6 7 0 445.82 415.60 29.58 o -5 7 0 1482.97 1437.93 43.30 o -4 7 0 1.05 8.48 5.32 o -3 7 0 365.26 395.29 34.23 o -2 7 0 446.35 392.01 42.27 o -1 7 0 233.14 256.85 32.62 o 0 7 0 386.33 318.37 51.35 o 1 7 0 765.09 970.22 59.93 o 2 7 0 460.09 372.03 83.25 o 3 7 0 542.07 582.94 44.63 o 4 7 0 47.01 69.35 22.45 o 5 7 0 583.83 591.14 40.94 o 6 7 0 420.56 315.38 57.19 o -8 8 0 53.17 29.23 14.41 o -7 8 0 383.64 456.16 46.08 o -6 8 0 1.79 37.96 25.07 o -5 8 0 129.14 139.67 48.48 o -4 8 0 53.48 61.67 13.90 o -3 8 0 77.16 59.84 27.38 o -2 8 0 31.57 15.05 18.89 o -1 8 0 226.39 221.59 46.82 o 0 8 0 633.92 690.45 46.45 o 1 8 0 417.90 441.38 55.04 o 2 8 0 111.83 153.85 45.07 o 3 8 0 932.21 954.47 93.17 o 4 8 0 66.60 50.42 16.86 o 5 8 0 10.76 42.65 15.05 o -7 9 0 29.70 63.26 16.81 o -6 9 0 11.39 45.76 19.86 o 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925.12 38.35 o -2 -6 1 506.70 516.68 45.29 o -1 -6 1 492.76 501.46 27.29 o 0 -6 1 468.13 487.70 70.86 o 1 -6 1 383.48 363.01 36.90 o 2 -6 1 219.32 273.63 24.43 o 3 -6 1 1536.97 1579.55 32.64 o 4 -6 1 292.75 239.70 17.99 o 5 -6 1 46.54 71.94 11.69 o 6 -6 1 51.07 47.25 13.12 o 7 -6 1 236.90 213.85 33.11 o 8 -6 1 477.24 399.53 52.52 o 9 -6 1 333.32 374.20 48.21 o -8 -5 1 578.96 564.90 34.24 o -7 -5 1 39.38 38.75 12.44 o -6 -5 1 168.34 182.26 23.39 o -5 -5 1 196.45 205.00 20.78 o -4 -5 1 337.71 390.22 18.59 o -3 -5 1 982.86 992.69 27.77 o -2 -5 1 134.97 134.92 12.79 o -1 -5 1 961.60 969.72 54.99 o 0 -5 1 192.62 158.99 23.39 o 1 -5 1 892.21 806.37 64.21 o 2 -5 1 409.77 443.36 46.80 o 3 -5 1 1.00 11.65 6.88 o 4 -5 1 554.96 531.92 33.78 o 5 -5 1 318.25 357.74 16.77 o 6 -5 1 215.42 199.32 22.54 o 7 -5 1 269.05 237.43 26.09 o 8 -5 1 816.79 815.77 36.86 o 9 -5 1 214.91 218.13 51.53 o 10 -5 1 111.94 61.46 20.78 o -9 -4 1 107.27 164.61 32.92 o -8 -4 1 117.96 75.88 11.70 o -7 -4 1 419.64 438.97 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