data_2241220 _cell_angle_alpha 88.490 _cell_angle_beta 73.798 _cell_angle_gamma 71.981 _cell_length_a 7.5069 _cell_length_b 9.7435 _cell_length_c 10.7820 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8809 _cod_data_source_file zs2343Isup2.hkl _cod_data_source_block I _shelx_title ' trial3 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.88 _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 0 349.15 502.02 44.13 o 2 0 0 72837.09 78606.09 7828.28 o 3 0 0 2799.33 2824.52 104.24 o 4 0 0 10325.28 10538.62 846.17 o 5 0 0 1946.38 1986.79 122.35 o 6 0 0 1289.72 1348.60 65.65 o 7 0 0 375.17 414.66 43.31 o -7 1 0 100.18 168.28 45.90 o -6 1 0 1128.55 1029.39 42.29 o -5 1 0 1105.00 1125.57 47.18 o -4 1 0 2423.43 2568.05 80.97 o -3 1 0 3199.53 3305.93 136.10 o -2 1 0 3411.90 4072.03 117.29 o -1 1 0 1124.55 1256.99 37.86 o 0 1 0 1499.65 1735.22 89.72 o 1 1 0 81.76 71.05 29.41 o 2 1 0 10702.56 12733.20 508.16 o 3 1 0 116.35 159.83 14.87 o 4 1 0 2303.55 2809.17 86.43 o 5 1 0 450.31 370.40 78.08 o 6 1 0 223.36 231.68 34.01 o 7 1 0 119.45 136.08 30.40 o -7 2 0 127.90 71.17 27.26 o -6 2 0 13.02 10.72 19.32 o -5 2 0 1359.89 1314.79 39.11 o -4 2 0 232.15 224.71 27.83 o -3 2 0 6634.68 6055.59 673.33 o -2 2 0 1534.52 1615.87 126.98 o -1 2 0 9760.21 11405.38 185.80 o 0 2 0 4821.04 6129.96 262.50 o 1 2 0 2812.70 2709.72 458.62 o 2 2 0 13900.53 15528.25 1128.91 o 3 2 0 164.56 170.48 15.98 o 4 2 0 7741.98 9057.84 464.62 o 5 2 0 292.02 345.36 28.59 o 6 2 0 1677.76 1695.94 90.53 o 7 2 0 393.14 334.16 67.20 o 8 2 0 286.56 249.60 55.47 o -6 3 0 1246.08 1165.29 49.75 o -5 3 0 76.25 65.91 16.55 o -4 3 0 3001.25 2874.34 159.09 o -3 3 0 2242.39 1951.84 281.66 o -2 3 0 3154.21 3322.06 123.91 o -1 3 0 9064.85 11170.45 178.78 o 0 3 0 3390.44 4002.19 84.48 o 1 3 0 7774.15 8057.86 1351.85 o 2 3 0 938.78 782.31 255.74 o 3 3 0 4139.77 4344.17 344.57 o 4 3 0 12.66 35.78 15.51 o 5 3 0 1571.24 1650.61 106.20 o 6 3 0 36.51 74.36 30.57 o 7 3 0 245.59 296.46 47.88 o 8 3 0 5.55 -24.17 37.64 o -6 4 0 18.58 7.37 27.61 o -5 4 0 152.34 182.00 22.31 o -4 4 0 210.73 235.99 23.83 o -3 4 0 34.91 48.17 15.56 o -2 4 0 60.47 69.14 10.54 o -1 4 0 277.20 369.13 17.46 o 0 4 0 64.89 101.98 8.74 o 1 4 0 102.35 142.40 10.15 o 2 4 0 15.97 18.82 6.51 o 3 4 0 519.56 602.92 76.07 o 4 4 0 2.66 2.60 14.77 o 5 4 0 414.23 470.96 37.98 o 6 4 0 0.78 -5.13 23.30 o 7 4 0 85.56 100.52 40.04 o 8 4 0 15.24 34.47 64.58 o -5 5 0 9.33 8.29 19.32 o -4 5 0 309.61 340.57 29.31 o -3 5 0 58.39 73.54 19.14 o -2 5 0 576.67 487.98 20.52 o -1 5 0 1596.12 1816.70 37.57 o 0 5 0 36.24 28.50 9.14 o 1 5 0 5871.47 6939.22 336.45 o 2 5 0 199.80 275.19 29.47 o 3 5 0 3493.85 4021.11 649.51 o 4 5 0 121.07 143.18 52.30 o 5 5 0 569.32 632.24 88.79 o 6 5 0 10.60 21.51 24.71 o 7 5 0 143.20 192.50 43.41 o 8 5 0 4.78 -5.45 38.75 o -5 6 0 431.92 431.40 36.09 o -4 6 0 8.43 4.09 21.84 o -3 6 0 1253.10 1238.64 43.26 o -2 6 0 2.92 -0.54 15.19 o -1 6 0 2914.53 3133.60 78.52 o 0 6 0 60.59 100.72 13.33 o 1 6 0 3288.43 3779.86 142.53 o 2 6 0 330.71 335.02 25.78 o 3 6 0 1955.90 1781.16 285.38 o 4 6 0 247.10 282.65 50.67 o 5 6 0 1437.47 1277.03 450.86 o 6 6 0 36.80 20.94 30.53 o 7 6 0 686.46 531.05 52.23 o -4 7 0 7.31 -13.22 30.07 o -3 7 0 516.21 507.87 40.81 o -2 7 0 8.50 3.47 18.67 o -1 7 0 1469.78 1471.46 38.43 o 0 7 0 73.32 60.82 17.47 o 1 7 0 1477.16 1608.16 79.87 o 2 7 0 792.65 682.65 60.67 o 3 7 0 706.87 704.11 121.47 o 4 7 0 1230.79 1455.11 57.36 o 5 7 0 82.69 81.40 29.74 o 6 7 0 669.72 879.14 104.99 o 7 7 0 11.91 31.30 78.45 o -3 8 0 135.80 107.00 52.30 o -2 8 0 3.17 -5.20 32.08 o -1 8 0 27.01 17.76 26.07 o 0 8 0 0.91 -12.51 19.34 o 1 8 0 0.03 -16.99 18.21 o 2 8 0 44.51 44.22 18.97 o 3 8 0 14.21 8.35 19.02 o 4 8 0 140.35 179.82 38.22 o 5 8 0 101.62 133.31 37.76 o 6 8 0 75.94 104.25 37.07 o 7 8 0 186.49 199.68 91.92 o -2 9 0 27.58 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o -6 -5 1 60.80 49.06 27.35 o -5 -5 1 1174.07 1191.72 280.30 o -4 -5 1 1741.68 1890.44 314.65 o -3 -5 1 3112.82 3062.47 585.34 o -2 -5 1 7540.87 6743.59 865.00 o -1 -5 1 1566.70 1601.51 133.46 o 0 -5 1 14192.79 16612.81 294.24 o 1 -5 1 97.17 165.90 12.53 o 2 -5 1 10965.32 11207.26 255.91 o 3 -5 1 841.24 732.07 63.18 o 4 -5 1 2998.46 2871.25 62.85 o 5 -5 1 569.86 551.70 44.20 o -7 -4 1 167.24 164.54 43.71 o -6 -4 1 2723.56 2674.14 87.95 o -5 -4 1 1541.67 1709.10 239.61 o -4 -4 1 3824.96 3955.72 604.97 o -3 -4 1 6908.69 6480.14 1562.12 o -2 -4 1 2035.79 1990.62 342.88 o -1 -4 1 14504.67 16047.78 1568.89 o 0 -4 1 80.01 88.12 8.76 o 1 -4 1 7230.39 8542.92 80.76 o 2 -4 1 924.03 1124.14 34.88 o 3 -4 1 1079.89 991.08 93.08 o 4 -4 1 1007.46 988.71 35.39 o 5 -4 1 133.20 134.69 22.97 o 6 -4 1 131.06 92.09 20.56 o -7 -3 1 80.34 51.51 25.77 o -6 -3 1 196.97 261.32 42.20 o -5 -3 1 0.29 -14.62 18.47 o -4 -3 1 454.09 467.12 51.46 o -3 -3 1 213.42 230.67 22.90 o -2 -3 1 0.40 0.20 4.55 o -1 -3 1 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120.44 52.30 o 1 5 9 740.89 877.56 81.22 o 2 5 9 8.97 1.89 27.99 o 3 5 9 940.05 1053.66 160.01 o 4 5 9 239.99 268.60 62.94 o 5 5 9 584.16 646.51 59.84 o 6 5 9 578.16 575.18 59.41 o 0 6 9 283.57 335.57 70.92 o 1 6 9 102.23 122.82 53.09 o 2 6 9 332.03 372.06 71.71 o 3 6 9 270.80 288.80 57.05 o 4 6 9 77.02 58.15 23.97 o 5 6 9 208.67 269.83 52.80 o 6 6 9 8.12 23.90 43.40 o 2 7 9 168.61 138.67 50.32 o 3 7 9 782.53 743.30 101.62 o 4 7 9 14.53 -9.77 25.33 o 5 7 9 961.92 1113.89 97.86 o 0 -6 10 407.02 275.75 72.11 o 1 -6 10 312.56 277.33 76.07 o -1 -5 10 109.20 117.14 34.14 o 0 -5 10 8.18 10.11 30.62 o 1 -5 10 29.49 -19.13 41.23 o 2 -5 10 8.86 -27.18 31.26 o 3 -5 10 48.14 61.91 34.24 o -2 -4 10 104.17 108.31 30.91 o -1 -4 10 22.27 22.97 29.42 o 0 -4 10 73.99 84.94 28.49 o 1 -4 10 100.32 106.18 29.52 o 2 -4 10 17.93 0.82 28.75 o 3 -4 10 199.38 190.52 36.88 o 4 -4 10 16.64 20.34 31.40 o -2 -3 10 4.53 15.63 26.76 o -1 -3 10 154.34 202.36 38.94 o 0 -3 10 11.85 1.98 24.18 o 1 -3 10 322.69 376.93 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155.18 o 3 1 10 108.53 77.79 23.44 o 4 1 10 719.52 759.55 48.79 o 5 1 10 225.38 263.62 29.05 o 6 1 10 183.49 145.11 39.29 o -1 2 10 26.48 40.31 34.84 o 0 2 10 272.05 324.55 44.67 o 1 2 10 8.32 -1.04 29.03 o 2 2 10 290.44 299.90 42.26 o 3 2 10 320.63 363.07 41.87 o 4 2 10 80.07 85.70 27.36 o 5 2 10 571.97 635.85 45.30 o 6 2 10 2.20 -27.58 41.59 o 0 3 10 544.52 791.58 83.99 o 1 3 10 646.47 793.57 79.24 o 2 3 10 1573.65 1932.97 76.93 o 3 3 10 120.50 153.26 41.73 o 4 3 10 1418.56 1532.71 204.66 o 5 3 10 64.95 71.56 42.70 o 6 3 10 592.57 567.41 62.71 o 0 4 10 97.45 109.36 39.02 o 1 4 10 714.03 788.02 81.22 o 2 4 10 0.51 4.73 31.22 o 3 4 10 715.96 728.35 117.51 o 4 4 10 41.60 33.25 25.63 o 5 4 10 243.65 278.21 59.63 o 6 4 10 6.47 -13.93 40.91 o 1 5 10 183.57 176.30 57.45 o 2 5 10 246.47 292.55 45.31 o 3 5 10 160.05 220.84 40.19 o 4 5 10 650.14 627.48 142.61 o 5 5 10 38.88 -11.32 44.34 o 2 6 10 240.00 272.18 60.62 o 3 6 10 285.15 282.90 53.49 o 4 6 10 81.25 71.87 48.80 o 5 6 10 187.85 247.72 56.33 o 0 -4 11 886.66 1195.26 187.99 o 1 -4 11 33.33 17.06 45.13 o 2 -4 11 983.03 1317.23 101.82 o -1 -3 11 194.81 190.96 65.37 o 0 -3 11 17.33 16.85 32.99 o 1 -3 11 116.26 157.01 33.14 o 2 -3 11 179.18 197.52 39.42 o 3 -3 11 39.89 54.99 32.24 o -1 -2 11 394.21 618.85 85.97 o 0 -2 11 109.19 140.19 32.66 o 1 -2 11 366.77 463.20 39.78 o 2 -2 11 673.44 872.68 63.22 o 3 -2 11 112.11 78.59 32.14 o 4 -2 11 959.04 1083.04 55.89 o -1 -1 11 281.91 402.48 47.05 o 0 -1 11 478.55 675.72 62.05 o 1 -1 11 793.15 1053.65 66.23 o 2 -1 11 270.20 336.00 47.29 o 3 -1 11 685.55 686.48 72.97 o 4 -1 11 4.17 1.78 23.34 o 5 -1 11 332.71 328.05 37.68 o -1 0 11 2.30 -43.58 29.05 o 0 0 11 0.10 -0.22 38.09 o 1 0 11 28.81 8.11 25.79 o 2 0 11 6.52 7.33 23.68 o 3 0 11 37.78 27.38 23.83 o 4 0 11 50.57 43.61 22.55 o 5 0 11 4.73 -9.70 21.37 o -1 1 11 16.94 15.06 56.65 o 0 1 11 354.72 569.32 82.80 o 1 1 11 169.71 265.31 46.53 o 2 1 11 227.05 331.97 48.36 o 3 1 11 304.44 298.19 46.43 o 4 1 11 94.39 96.29 32.67 o 5 1 11 164.15 190.75 39.46 o 0 2 11 0.50 22.75 39.22 o 1 2 11 58.35 149.36 55.07 o 2 2 11 14.11 -0.86 34.93 o 3 2 11 36.08 27.37 35.03 o 4 2 11 36.02 33.71 29.35 o 5 2 11 82.15 81.30 29.33 o 1 3 11 203.58 362.12 66.96 o 2 3 11 8.90 -30.24 33.60 o 3 3 11 417.08 557.84 117.20 o 4 3 11 28.19 47.44 28.94 o 5 3 11 335.24 300.41 34.21 o 1 4 11 2.03 2.38 49.13 o 2 4 11 7.52 6.74 45.96 o 3 4 11 1.73 -19.93 46.16 o 4 4 11 14.72 4.41 28.69 o 5 4 11 3.21 -9.51 61.01 o 3 5 11 637.92 760.29 78.84 o 1 -1 12 0.28 -16.87 32.19 o 2 -1 12 27.30 7.83 33.59 o 3 -1 12 22.12 31.28 37.11 o 1 0 12 155.75 334.65 65.17 o 2 0 12 76.62 115.52 36.73 o 3 0 12 468.07 589.12 91.33 o 2 1 12 679.56 1007.10 73.15 o 3 1 12 2.08 -6.74 38.24 o 2 2 12 60.19 73.69 55.86 o 3 2 12 0.67 -47.86 36.69 o