data_2019571 _cell_angle_alpha 68.739 _cell_angle_beta 76.082 _cell_angle_gamma 77.494 _cell_length_a 7.1327 _cell_length_b 9.3090 _cell_length_c 9.3780 _exptl_crystal_F_000 322.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file cu3054Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' sh3367 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.23 _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 1 0 0 323.41 354.59 4.82 o 2 0 0 3174.77 3243.93 50.89 o 3 0 0 5267.92 5193.58 101.96 o 4 0 0 12.15 15.45 0.65 o 5 0 0 707.72 744.97 10.86 o 6 0 0 236.07 238.21 6.49 o 7 0 0 859.06 887.72 16.39 o 8 0 0 2120.61 2102.57 42.78 o -8 1 0 211.58 219.04 5.37 o -7 1 0 891.44 906.04 15.55 o -6 1 0 2366.55 2419.62 35.46 o -5 1 0 3338.19 3416.05 47.48 o -4 1 0 2570.81 2581.40 37.20 o -3 1 0 5940.22 5784.17 95.09 o -2 1 0 1976.12 1996.52 26.61 o -1 1 0 174.08 194.67 4.30 o 0 1 0 21.97 13.47 1.04 o 1 1 0 4305.79 4160.84 57.91 o 2 1 0 11732.33 10314.88 302.09 o 3 1 0 1252.50 1142.06 16.49 o 4 1 0 4835.51 4822.97 68.75 o 5 1 0 3186.19 3222.30 46.01 o 6 1 0 133.50 152.39 3.73 o 7 1 0 545.81 556.51 14.72 o 8 1 0 69.71 69.18 2.54 o -8 2 0 841.69 834.18 19.98 o -7 2 0 310.79 310.71 6.60 o -6 2 0 1.34 3.79 0.59 o -5 2 0 36.75 39.25 1.14 o -4 2 0 1539.31 1533.59 29.12 o -3 2 0 4962.64 5009.57 80.00 o -2 2 0 4063.85 3949.68 55.05 o -1 2 0 12247.76 10696.97 238.18 o 0 2 0 13929.60 11952.28 325.19 o 1 2 0 4547.17 4467.75 56.09 o 2 2 0 335.59 352.78 5.27 o 3 2 0 18.92 26.37 1.20 o 4 2 0 364.63 364.11 5.66 o 5 2 0 1869.45 1871.87 27.54 o 6 2 0 1589.52 1624.95 26.11 o 7 2 0 1337.09 1370.17 25.19 o 8 2 0 1372.70 1336.54 28.11 o -8 3 0 536.54 526.93 11.77 o -7 3 0 1846.98 1825.48 30.21 o -6 3 0 2871.36 2874.69 45.71 o -5 3 0 1758.52 1725.90 24.72 o -4 3 0 1995.38 2021.96 45.31 o -3 3 0 1270.04 1337.95 19.70 o -2 3 0 21.03 32.53 1.34 o -1 3 0 194.64 211.38 5.46 o 0 3 0 2429.97 2503.91 58.40 o 1 3 0 6146.12 6062.60 85.87 o 2 3 0 3532.75 3502.60 48.83 o 3 3 0 4857.84 4800.68 64.73 o 4 3 0 1363.44 1360.49 18.93 o 5 3 0 456.96 468.41 7.35 o 6 3 0 8.00 12.94 1.47 o 7 3 0 58.38 60.42 2.03 o 8 3 0 406.34 404.51 10.18 o -7 4 0 44.81 44.66 1.50 o -6 4 0 316.53 305.23 5.88 o -5 4 0 1736.14 1735.86 29.17 o -4 4 0 1400.85 1460.03 24.97 o -3 4 0 3529.75 3478.96 72.30 o -2 4 0 6783.17 6871.62 144.53 o -1 4 0 2004.50 2005.84 50.44 o 0 4 0 3702.34 3773.41 88.75 o 1 4 0 438.10 449.14 8.74 o 2 4 0 598.12 626.82 9.02 o 3 4 0 534.70 555.46 8.58 o 4 4 0 2875.08 2975.09 39.55 o 5 4 0 2593.47 2629.59 37.90 o 6 4 0 1433.82 1431.45 24.25 o 7 4 0 1441.54 1448.00 27.95 o 8 4 0 742.38 775.26 18.19 o -7 5 0 1095.47 1093.53 25.83 o -6 5 0 2603.88 2564.37 58.98 o -5 5 0 264.38 280.68 8.69 o -4 5 0 521.61 538.53 17.81 o -3 5 0 174.65 187.78 6.09 o -2 5 0 5.50 15.85 1.48 o -1 5 0 3330.98 3262.20 136.14 o 0 5 0 3058.10 2853.08 98.28 o 1 5 0 3844.97 3945.87 97.80 o 2 5 0 3125.09 3193.88 60.15 o 3 5 0 1186.20 1230.37 17.60 o 4 5 0 538.82 560.18 8.06 o 5 5 0 131.84 147.27 2.60 o 6 5 0 340.92 347.52 7.07 o 7 5 0 141.19 133.19 3.58 o 8 5 0 1435.30 1394.32 27.19 o -6 6 0 789.34 749.32 24.47 o -5 6 0 2326.91 2294.23 65.26 o -4 6 0 1330.99 1359.95 31.23 o -3 6 0 1271.96 1272.34 30.62 o -2 6 0 3460.64 3693.36 189.36 o -1 6 0 218.00 219.74 7.13 o 0 6 0 45.60 43.13 2.16 o 1 6 0 11.02 12.78 0.66 o 2 6 0 2206.39 2175.47 43.02 o 3 6 0 2300.32 2337.76 34.93 o 4 6 0 3024.64 3068.55 45.85 o 5 6 0 1143.50 1207.63 18.89 o 6 6 0 2288.67 2274.36 41.29 o 7 6 0 32.63 37.23 1.72 o 8 6 0 604.36 603.33 13.42 o -5 7 0 228.35 229.24 8.37 o -4 7 0 162.42 175.52 10.01 o -3 7 0 681.73 692.22 27.02 o -2 7 0 480.77 480.35 16.37 o -1 7 0 2213.23 2188.98 60.21 o 0 7 0 3469.36 3467.57 95.08 o 1 7 0 1462.39 1469.75 26.87 o 2 7 0 676.96 676.54 14.00 o 3 7 0 600.27 594.69 13.55 o 4 7 0 214.34 221.61 4.60 o 5 7 0 501.78 512.23 9.65 o 6 7 0 518.95 520.50 12.43 o 7 7 0 564.53 541.13 13.09 o -5 8 0 1164.44 1130.58 51.61 o -4 8 0 281.42 292.45 11.44 o -3 8 0 1209.48 1188.98 38.36 o -2 8 0 185.72 190.26 7.79 o -1 8 0 130.42 138.27 5.35 o 0 8 0 61.79 75.59 2.95 o 1 8 0 725.73 742.40 16.29 o 2 8 0 3049.54 3002.59 61.13 o 3 8 0 1823.70 1876.54 58.35 o 4 8 0 1132.97 1143.31 19.85 o 5 8 0 1529.27 1504.55 35.68 o 6 8 0 98.21 103.21 3.39 o -4 9 0 387.21 379.88 14.42 o -3 9 0 648.88 628.41 21.71 o -2 9 0 1105.17 1063.02 46.16 o -1 9 0 1604.25 1605.26 39.64 o 0 9 0 775.77 768.17 18.56 o 1 9 0 369.77 364.34 9.40 o 2 9 0 455.45 437.29 10.21 o 3 9 0 275.36 280.58 9.15 o 4 9 0 429.11 441.26 14.09 o 5 9 0 389.12 387.89 8.36 o 6 9 0 844.06 812.73 16.01 o -2 10 0 0.06 1.94 1.43 o -1 10 0 491.53 493.34 18.48 o 0 10 0 743.48 743.43 19.48 o 1 10 0 537.20 558.09 13.89 o 2 10 0 1964.56 1922.86 45.77 o 3 10 0 1213.58 1142.60 26.75 o 4 10 0 432.02 425.46 13.45 o 1 11 0 10.21 14.07 1.75 o 2 11 0 80.26 75.12 3.22 o -4 -10 1 2.58 4.41 0.92 o -3 -10 1 92.91 81.67 2.78 o -2 -10 1 18.15 20.04 1.40 o -1 -10 1 954.94 943.46 22.46 o 0 -10 1 754.77 748.52 22.75 o 1 -10 1 736.88 722.54 24.60 o 2 -10 1 792.52 815.62 27.68 o -5 -9 1 681.38 693.94 17.57 o -4 -9 1 920.00 928.32 42.29 o -3 -9 1 676.72 722.73 28.77 o -2 -9 1 562.68 610.27 19.65 o -1 -9 1 221.86 234.41 6.51 o 0 -9 1 0.03 2.08 1.06 o 1 -9 1 32.85 31.92 2.54 o 2 -9 1 846.07 833.17 27.86 o 3 -9 1 947.55 940.19 36.53 o -6 -8 1 127.59 130.52 3.45 o -5 -8 1 112.99 115.27 2.73 o -4 -8 1 296.17 299.58 8.03 o -3 -8 1 334.89 348.88 11.02 o -2 -8 1 959.70 907.12 40.56 o -1 -8 1 1371.98 1422.55 34.15 o 0 -8 1 2277.96 2273.70 61.33 o 1 -8 1 734.15 733.06 17.19 o 2 -8 1 970.00 948.62 30.99 o 3 -8 1 220.68 231.88 9.43 o 4 -8 1 141.83 143.76 6.91 o -7 -7 1 511.35 511.80 12.52 o -6 -7 1 1010.09 998.53 21.48 o -5 -7 1 2046.10 2037.86 36.19 o -4 -7 1 313.96 325.13 5.97 o -3 -7 1 942.71 980.60 23.13 o -2 -7 1 281.71 305.57 6.79 o -1 -7 1 254.46 272.33 5.85 o 0 -7 1 196.61 203.03 5.53 o 1 -7 1 1156.06 1180.51 34.28 o 2 -7 1 1910.07 1887.23 81.64 o 3 -7 1 3296.10 3295.12 101.70 o 4 -7 1 1214.06 1213.06 39.15 o 5 -7 1 971.28 928.60 27.46 o -7 -6 1 432.81 442.42 9.42 o -6 -6 1 5.80 9.49 1.15 o -5 -6 1 147.08 151.27 2.92 o -4 -6 1 1850.35 1836.37 30.91 o -3 -6 1 1582.33 1581.76 26.29 o -2 -6 1 1874.32 1786.25 39.32 o -1 -6 1 5236.94 5348.08 166.20 o 0 -6 1 1034.30 1090.48 37.05 o 1 -6 1 603.25 634.73 17.68 o 2 -6 1 1147.95 1155.64 46.42 o 3 -6 1 431.06 428.02 11.02 o 4 -6 1 647.90 678.49 16.98 o 5 -6 1 1061.34 1021.67 24.19 o 6 -6 1 944.19 918.87 20.80 o -8 -5 1 353.33 341.40 7.74 o -7 -5 1 1620.51 1606.84 30.95 o -6 -5 1 998.46 998.58 19.52 o -5 -5 1 1900.37 1885.88 29.10 o -4 -5 1 419.69 456.49 7.07 o -3 -5 1 0.86 8.67 1.46 o -2 -5 1 97.97 109.91 2.53 o -1 -5 1 591.27 550.98 19.55 o 0 -5 1 4476.34 4590.56 102.70 o 1 -5 1 3852.45 3633.54 103.83 o 2 -5 1 1120.47 1157.78 54.65 o 3 -5 1 7417.93 7803.72 366.21 o 4 -5 1 865.77 841.37 18.47 o 5 -5 1 18.58 20.26 1.36 o 6 -5 1 132.96 135.81 4.11 o 7 -5 1 147.60 154.46 4.99 o -8 -4 1 148.49 144.49 4.65 o -7 -4 1 5.78 9.24 1.69 o -6 -4 1 856.92 863.42 17.00 o -5 -4 1 1588.38 1594.63 27.04 o -4 -4 1 2918.56 2996.06 42.67 o -3 -4 1 4943.44 5019.99 68.42 o -2 -4 1 5104.60 5046.46 75.28 o -1 -4 1 893.06 865.49 14.50 o 0 -4 1 3375.65 3432.95 68.51 o 1 -4 1 28.01 39.79 2.15 o 2 -4 1 391.96 414.95 8.80 o 3 -4 1 870.67 940.41 38.45 o 4 -4 1 1751.49 1738.80 52.49 o 5 -4 1 3830.67 3753.45 84.51 o 6 -4 1 735.00 765.63 15.70 o 7 -4 1 797.29 801.57 14.34 o -8 -3 1 1872.74 1840.56 41.07 o -7 -3 1 983.78 962.85 19.03 o -6 -3 1 1233.49 1223.83 22.58 o -5 -3 1 790.64 827.85 15.38 o -4 -3 1 10.33 13.23 0.59 o -3 -3 1 1430.90 1560.42 21.97 o -2 -3 1 970.48 999.50 14.05 o -1 -3 1 5252.03 5213.23 73.86 o 0 -3 1 9253.55 8835.17 229.30 o 1 -3 1 2402.14 2307.77 62.85 o 2 -3 1 5027.54 5154.29 99.63 o 3 -3 1 2558.68 2652.64 47.08 o 4 -3 1 121.76 120.01 3.25 o 5 -3 1 67.49 72.36 1.71 o 6 -3 1 395.89 405.34 7.23 o 7 -3 1 1043.63 1029.92 18.28 o 8 -3 1 1474.16 1437.98 29.68 o -8 -2 1 24.86 25.82 1.80 o -7 -2 1 311.84 344.68 8.12 o -6 -2 1 3772.58 3632.54 58.26 o -5 -2 1 2214.35 2290.04 35.86 o -4 -2 1 3954.57 3883.66 59.79 o -3 -2 1 12891.92 11927.04 192.46 o -2 -2 1 205.75 194.78 2.98 o -1 -2 1 1076.88 1145.88 15.06 o 0 -2 1 574.81 589.09 13.17 o 1 -2 1 153.11 125.31 3.56 o 2 -2 1 4538.89 4531.68 71.92 o 3 -2 1 1874.08 1846.03 34.78 o 4 -2 1 4576.85 4520.51 57.87 o 5 -2 1 2552.51 2516.11 34.94 o 6 -2 1 1368.10 1362.70 19.39 o 7 -2 1 86.17 100.74 3.27 o 8 -2 1 9.80 13.94 2.15 o -8 -1 1 1078.37 1094.73 27.42 o -7 -1 1 1504.79 1499.41 27.50 o -6 -1 1 190.20 193.89 3.75 o -5 -1 1 5.08 7.00 0.70 o -4 -1 1 264.05 261.10 4.47 o -3 -1 1 4129.77 4382.91 62.80 o -2 -1 1 5876.00 5428.53 83.91 o -1 -1 1 10691.63 9175.33 140.45 o 0 -1 1 720.18 761.01 16.28 o 1 -1 1 11898.56 10646.51 291.21 o 2 -1 1 330.15 328.51 5.62 o 3 -1 1 591.58 656.27 9.86 o 4 -1 1 299.88 319.42 5.04 o 5 -1 1 2004.24 2061.10 29.45 o 6 -1 1 1130.62 1170.73 17.54 o 7 -1 1 3463.92 3444.62 56.37 o 8 -1 1 1161.74 1171.68 24.36 o -8 0 1 456.31 465.81 9.33 o -7 0 1 905.76 924.77 19.45 o -6 0 1 5287.27 5329.62 100.84 o -5 0 1 2669.20 2684.74 40.13 o -4 0 1 2587.96 2662.30 41.30 o -3 0 1 7117.98 7074.82 110.52 o -2 0 1 14.78 19.41 1.53 o -1 0 1 1037.96 1153.07 15.33 o 0 0 1 192.82 206.86 7.55 o 1 0 1 1268.40 1392.35 20.04 o 2 0 1 9656.54 9168.56 140.68 o 3 0 1 4446.29 4382.73 57.81 o 4 0 1 2606.73 2605.41 36.59 o 5 0 1 2849.27 2906.42 40.68 o 6 0 1 142.12 145.58 3.02 o 7 0 1 66.09 72.30 2.07 o 8 0 1 115.17 112.20 3.12 o -8 1 1 627.26 623.19 11.70 o -7 1 1 113.87 118.87 2.80 o -6 1 1 84.44 88.79 2.23 o -5 1 1 1077.45 1125.86 16.04 o -4 1 1 1831.09 1894.80 26.81 o -3 1 1 4568.70 4466.87 62.91 o -2 1 1 6856.61 6507.29 91.81 o -1 1 1 6177.57 6171.13 83.03 o 0 1 1 159.64 174.69 3.73 o 1 1 1 2579.33 2657.46 45.84 o 2 1 1 10.14 12.36 0.97 o 3 1 1 1397.03 1439.51 20.70 o 4 1 1 2317.09 2369.01 36.29 o 5 1 1 3252.69 3249.97 50.56 o 6 1 1 3709.00 3678.40 62.67 o 7 1 1 2786.22 2775.51 50.25 o 8 1 1 705.72 708.90 13.54 o -8 2 1 999.23 1002.79 23.71 o -7 2 1 1817.53 1864.37 30.97 o -6 2 1 2094.14 2120.87 33.04 o -5 2 1 2225.66 2290.01 31.98 o -4 2 1 1231.16 1275.78 17.36 o -3 2 1 0.42 4.50 0.85 o -2 2 1 288.35 314.89 4.36 o -1 2 1 3625.07 3699.21 53.26 o 0 2 1 5702.93 5679.79 159.67 o 1 2 1 4886.10 4706.20 71.20 o 2 2 1 7742.30 7308.08 120.53 o 3 2 1 3591.50 3677.10 52.56 o 4 2 1 2487.60 2548.92 36.45 o 5 2 1 71.81 78.10 1.75 o 6 2 1 28.56 29.76 1.06 o 7 2 1 913.03 901.71 16.85 o 8 2 1 951.05 926.64 17.41 o -7 3 1 7.43 9.88 0.99 o -6 3 1 823.41 873.59 14.57 o -5 3 1 1122.36 1152.85 16.02 o -4 3 1 2969.39 2891.50 39.19 o -3 3 1 4990.74 4986.89 70.01 o -2 3 1 4978.87 4779.44 68.39 o -1 3 1 19.37 46.84 4.21 o 0 3 1 1792.21 1854.82 42.76 o 1 3 1 31.04 35.51 0.88 o 2 3 1 4702.17 4746.47 62.53 o 3 3 1 3017.27 2983.15 40.48 o 4 3 1 1862.65 1929.95 29.48 o 5 3 1 7382.33 7364.47 105.39 o 6 3 1 2772.39 2780.86 40.94 o 7 3 1 593.27 594.07 13.07 o 8 3 1 805.62 801.93 17.51 o -7 4 1 545.20 549.41 9.89 o -6 4 1 564.22 587.57 10.47 o -5 4 1 1646.63 1647.09 27.07 o -4 4 1 657.33 694.78 10.81 o -3 4 1 36.31 35.67 1.02 o -2 4 1 3936.57 4234.02 94.77 o -1 4 1 5232.73 5203.79 95.63 o 0 4 1 6289.58 5994.01 107.05 o 1 4 1 3280.12 3103.34 116.78 o 2 4 1 5256.89 5136.63 73.51 o 3 4 1 1901.88 1989.56 29.11 o 4 4 1 54.41 63.96 1.22 o 5 4 1 394.55 418.22 6.24 o 6 4 1 1226.86 1259.52 21.39 o 7 4 1 1773.63 1757.56 33.59 o 8 4 1 745.26 705.26 16.64 o -7 5 1 673.21 684.03 15.18 o -6 5 1 1111.87 1136.23 25.69 o -5 5 1 922.78 924.70 20.66 o -4 5 1 3266.27 3193.17 79.70 o -3 5 1 3060.43 3007.93 115.21 o -2 5 1 239.80 235.34 6.13 o -1 5 1 101.47 102.45 2.59 o 0 5 1 381.84 407.62 8.98 o 1 5 1 881.43 961.85 20.04 o 2 5 1 4182.35 4185.54 60.33 o 3 5 1 3938.63 4040.70 57.49 o 4 5 1 1593.85 1618.17 22.50 o 5 5 1 5070.25 5094.28 70.92 o 6 5 1 564.96 589.28 10.45 o 7 5 1 367.47 369.59 7.97 o 8 5 1 68.13 72.63 2.57 o -6 6 1 111.69 121.59 4.07 o -5 6 1 1.90 5.66 1.04 o -4 6 1 798.69 813.05 18.09 o -3 6 1 1486.72 1511.62 36.20 o -2 6 1 3667.58 3752.53 140.63 o -1 6 1 4373.90 4240.42 303.31 o 0 6 1 3490.81 3459.27 119.54 o 1 6 1 1038.25 1033.66 20.83 o 2 6 1 1315.96 1312.77 23.49 o 3 6 1 58.75 65.61 1.29 o 4 6 1 339.88 368.55 5.63 o 5 6 1 241.82 246.93 4.23 o 6 6 1 1216.31 1218.25 21.62 o 7 6 1 2232.22 2214.26 42.12 o 8 6 1 340.28 334.91 7.52 o -6 7 1 925.56 863.36 28.70 o -5 7 1 1161.34 1124.40 24.66 o -4 7 1 1193.13 1191.92 27.53 o -3 7 1 386.11 376.63 9.88 o -2 7 1 54.51 66.22 2.31 o -1 7 1 638.26 701.46 26.59 o 0 7 1 763.02 781.29 17.58 o 1 7 1 2529.51 2545.35 56.19 o 2 7 1 2358.48 2414.89 43.64 o 3 7 1 2240.71 2205.95 33.92 o 4 7 1 1195.18 1223.55 19.98 o 5 7 1 978.14 975.84 16.29 o 6 7 1 66.01 67.54 1.97 o 7 7 1 21.06 23.86 1.71 o -5 8 1 207.50 204.78 5.57 o -4 8 1 1735.79 1632.58 60.80 o -3 8 1 1852.00 1820.27 57.24 o -2 8 1 1353.17 1322.78 42.02 o -1 8 1 3228.78 3288.14 100.99 o 0 8 1 742.04 729.96 17.92 o 1 8 1 58.95 65.08 2.13 o 2 8 1 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7 11 396.08 409.79 13.57 o 4 7 11 1200.08 1210.15 33.43 o 2 8 11 572.46 589.01 14.00 o 3 8 11 122.91 127.85 4.18 o