data_2240389 _cell_angle_alpha 90.000 _cell_angle_beta 104.640 _cell_angle_gamma 90.000 _cell_length_a 9.4299 _cell_length_b 10.5453 _cell_length_c 12.6914 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7259 _cod_data_source_file wm5106Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Zn in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.65 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, 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 2 0 0 18633.60 16372.49 270.31 o 4 0 0 1753.96 1907.38 83.80 o 6 0 0 2488.22 1788.11 575.63 o 8 0 0 894.07 829.99 48.92 o 10 0 0 3430.58 3481.33 86.82 o 1 1 0 282.26 331.25 24.48 o 2 1 0 1090.80 1064.64 18.90 o 3 1 0 1759.43 1819.63 32.34 o 4 1 0 7442.40 7025.47 79.01 o 5 1 0 1408.35 1465.77 31.19 o 6 1 0 4146.07 3875.34 58.27 o 7 1 0 855.97 801.27 29.08 o 8 1 0 3.73 5.52 5.66 o 9 1 0 986.48 990.62 35.30 o 10 1 0 1.22 -3.01 9.23 o 11 1 0 149.60 167.19 37.84 o 0 2 0 5052.21 4834.90 79.92 o 1 2 0 6498.99 6503.13 48.27 o 2 2 0 8100.65 8031.95 61.60 o 3 2 0 2501.53 2430.89 36.14 o 4 2 0 7296.71 7704.41 78.57 o 5 2 0 3922.83 3967.09 62.09 o 6 2 0 282.23 284.81 20.36 o 7 2 0 1995.93 2030.36 47.19 o 8 2 0 2500.83 2434.77 63.90 o 9 2 0 677.78 664.01 31.31 o 10 2 0 496.68 538.72 38.26 o 11 2 0 468.61 575.65 64.05 o 1 3 0 3514.69 3852.31 49.32 o 2 3 0 1998.83 2150.04 42.89 o 3 3 0 836.79 757.19 18.33 o 4 3 0 43.55 49.55 5.73 o 5 3 0 684.13 811.62 24.14 o 6 3 0 186.46 192.38 14.51 o 7 3 0 2052.29 2061.75 41.21 o 8 3 0 29.41 19.41 5.99 o 9 3 0 1546.80 1548.78 47.65 o 10 3 0 220.29 261.95 28.93 o 11 3 0 813.76 841.14 89.69 o 0 4 0 1765.26 1868.55 71.24 o 1 4 0 2550.02 2624.38 41.43 o 2 4 0 1493.84 1709.08 31.15 o 3 4 0 2669.88 2633.55 38.44 o 4 4 0 1600.35 1679.49 31.58 o 5 4 0 6682.44 6829.77 59.13 o 6 4 0 0.43 1.97 3.76 o 7 4 0 988.25 1014.20 36.37 o 8 4 0 3.88 -6.70 9.60 o 9 4 0 61.12 103.02 31.11 o 10 4 0 141.62 79.42 19.59 o 11 4 0 860.79 635.53 83.74 o 1 5 0 3103.09 2970.07 77.75 o 2 5 0 1724.89 1673.82 37.79 o 3 5 0 546.19 681.49 25.40 o 4 5 0 1966.31 2035.43 55.10 o 5 5 0 340.36 400.84 17.37 o 6 5 0 1225.47 1243.00 34.16 o 7 5 0 194.04 233.45 16.81 o 8 5 0 12.88 12.17 5.51 o 9 5 0 571.59 473.98 63.13 o 10 5 0 115.04 103.26 32.31 o 11 5 0 1322.75 1229.96 118.90 o 0 6 0 4734.91 4714.32 140.24 o 1 6 0 0.96 6.18 5.08 o 2 6 0 2101.56 2275.17 64.33 o 3 6 0 330.02 304.69 16.76 o 4 6 0 1197.31 1233.34 40.01 o 5 6 0 1638.91 1578.82 60.25 o 6 6 0 124.90 154.94 14.99 o 7 6 0 774.10 822.18 25.09 o 8 6 0 2157.87 2088.75 130.78 o 9 6 0 9.00 14.46 14.89 o 10 6 0 1156.14 1043.89 101.47 o 11 6 0 37.21 -19.09 19.09 o 1 7 0 84.62 85.84 9.53 o 2 7 0 2193.33 2270.16 46.50 o 3 7 0 402.97 401.09 22.89 o 4 7 0 4183.69 4227.37 104.90 o 5 7 0 208.85 222.78 25.48 o 6 7 0 2711.08 2645.10 63.86 o 7 7 0 45.30 31.38 27.58 o 8 7 0 472.54 399.56 59.49 o 9 7 0 83.54 70.41 36.33 o 10 7 0 14.73 -23.21 23.21 o 0 8 0 6706.12 6749.12 201.01 o 1 8 0 21.93 23.74 7.74 o 2 8 0 1927.68 1918.24 50.82 o 3 8 0 480.64 480.97 24.15 o 4 8 0 112.93 84.16 18.61 o 5 8 0 829.75 833.82 84.87 o 6 8 0 1137.78 1195.22 61.25 o 7 8 0 7.18 61.58 31.38 o 8 8 0 1157.13 1300.46 115.55 o 9 8 0 1.38 10.66 19.87 o 10 8 0 641.94 666.53 90.30 o 1 9 0 3523.22 3676.34 90.97 o 2 9 0 694.96 725.38 39.15 o 3 9 0 1194.42 1289.37 48.49 o 4 9 0 1558.40 1573.06 116.17 o 5 9 0 100.68 108.70 33.22 o 6 9 0 374.78 447.61 68.14 o 7 9 0 685.25 673.31 85.11 o 8 9 0 145.86 170.54 47.33 o 9 9 0 663.82 844.87 103.02 o 0 10 0 19.19 36.92 26.69 o 1 10 0 332.49 371.47 31.64 o 2 10 0 152.58 145.72 19.15 o 3 10 0 1016.33 1069.99 67.45 o 4 10 0 2.46 0.17 13.38 o 5 10 0 1271.63 1397.27 120.05 o 6 10 0 0.24 18.53 23.35 o 7 10 0 896.65 961.41 105.48 o 1 11 0 1816.07 1770.04 89.50 o 2 11 0 52.71 49.93 22.23 o 3 11 0 1293.92 1221.19 76.06 o 4 11 0 34.76 6.51 22.94 o 5 11 0 1.40 13.52 22.89 o 6 11 0 133.91 185.78 50.47 o 0 12 0 696.33 698.82 85.62 o 1 12 0 642.57 645.93 58.16 o 2 12 0 9.05 34.59 19.04 o 3 12 0 154.85 162.59 44.99 o 4 12 0 171.00 253.64 61.84 o 1 13 0 1378.40 1545.64 95.01 o 2 13 0 180.55 221.38 38.14 o 3 13 0 150.76 168.69 46.05 o 2 14 0 62.08 71.75 32.45 o 3 14 0 4.23 4.98 27.82 o -11 0 1 386.47 371.36 70.73 o -9 0 1 1035.92 1014.74 58.85 o -7 0 1 67.82 75.14 19.57 o -5 0 1 408.51 385.18 34.48 o -3 0 1 1790.82 1658.46 57.61 o -1 0 1 1722.50 1749.11 40.72 o 1 0 1 285.48 295.95 18.69 o 3 0 1 1056.45 953.29 21.07 o 5 0 1 4830.38 4775.95 219.96 o 7 0 1 2226.16 2235.15 69.69 o 9 0 1 3.44 -2.49 10.82 o 11 0 1 495.16 542.36 88.46 o -11 1 1 48.18 84.86 27.78 o -10 1 1 201.09 177.24 18.11 o -9 1 1 969.20 962.02 61.91 o -8 1 1 294.91 283.95 18.92 o -7 1 1 4939.37 5003.79 73.41 o -6 1 1 885.70 872.24 27.87 o -5 1 1 43.26 35.55 5.98 o -4 1 1 269.40 200.43 14.03 o -3 1 1 861.07 802.09 19.43 o -2 1 1 6.91 0.46 3.38 o -1 1 1 2046.07 2144.09 50.68 o 0 1 1 459.29 457.55 18.23 o 1 1 1 22120.56 18430.43 766.49 o 2 1 1 3599.09 3597.63 46.14 o 3 1 1 2206.64 2181.18 32.32 o 4 1 1 12.34 26.29 4.15 o 5 1 1 80.40 91.72 11.82 o 6 1 1 2307.11 2323.95 38.96 o 7 1 1 5198.01 5139.96 72.01 o 8 1 1 1328.89 1331.13 39.03 o 9 1 1 4443.24 4497.46 80.30 o 10 1 1 125.53 119.70 26.36 o 11 1 1 1222.19 1255.21 92.70 o -11 2 1 239.59 246.43 43.88 o -10 2 1 2048.58 1984.76 72.90 o -9 2 1 61.24 72.37 11.71 o -8 2 1 1931.35 1959.07 60.24 o -7 2 1 310.37 290.39 22.16 o -6 2 1 676.22 636.40 26.32 o -5 2 1 4430.96 4283.20 90.28 o -4 2 1 1498.36 1752.43 53.24 o -3 2 1 1617.16 1620.84 25.06 o -2 2 1 13002.21 13216.36 129.46 o -1 2 1 3132.82 3320.49 58.28 o 0 2 1 11201.93 10857.29 186.43 o 1 2 1 1281.78 1359.84 19.43 o 2 2 1 3157.03 3056.50 30.47 o 3 2 1 6213.57 6180.08 47.04 o 4 2 1 479.72 483.09 17.13 o 5 2 1 4977.21 4848.41 63.55 o 6 2 1 502.75 527.77 20.81 o 7 2 1 101.12 101.88 9.57 o 8 2 1 111.83 100.49 11.31 o 9 2 1 256.49 267.52 31.98 o 10 2 1 1080.36 1105.46 49.55 o 11 2 1 55.88 65.40 18.84 o -11 3 1 75.16 88.55 26.75 o -10 3 1 1288.96 1299.49 61.89 o -9 3 1 146.92 136.97 18.70 o -8 3 1 42.53 40.51 8.92 o -7 3 1 8.55 12.58 6.18 o -6 3 1 7773.69 7869.88 189.92 o -5 3 1 733.59 828.00 35.82 o -4 3 1 7574.54 7279.64 60.40 o -3 3 1 591.12 691.38 22.80 o -2 3 1 16007.87 14334.25 1048.57 o -1 3 1 24172.00 24416.62 164.43 o 0 3 1 916.35 885.09 25.98 o 1 3 1 2537.89 2604.56 31.82 o 2 3 1 2483.53 2653.94 31.78 o 3 3 1 2064.36 2371.62 33.35 o 4 3 1 9472.19 9538.11 68.14 o 5 3 1 1.92 -1.54 3.32 o 6 3 1 4121.33 4244.37 61.96 o 7 3 1 117.28 121.95 8.88 o 8 3 1 1222.22 1234.77 33.52 o 9 3 1 616.55 495.39 37.18 o 10 3 1 283.85 276.09 28.67 o 11 3 1 775.77 736.44 86.64 o -11 4 1 118.17 93.90 40.13 o -10 4 1 3761.15 3560.15 170.86 o -9 4 1 247.80 251.03 26.52 o -8 4 1 2457.80 2400.31 61.42 o -7 4 1 492.26 457.74 23.00 o -6 4 1 2876.44 2964.18 48.19 o -5 4 1 539.62 575.86 18.67 o -4 4 1 1245.58 1379.03 37.00 o -3 4 1 657.39 748.67 44.28 o -2 4 1 2189.04 2121.42 34.74 o -1 4 1 1070.99 1092.16 39.67 o 0 4 1 5743.98 5377.08 95.16 o 1 4 1 252.73 234.29 12.59 o 2 4 1 8129.79 7927.41 61.45 o 3 4 1 1769.48 1857.98 30.21 o 4 4 1 6871.10 6841.76 65.55 o 5 4 1 41.26 21.95 4.21 o 6 4 1 43.55 37.81 5.90 o 7 4 1 39.42 38.24 5.99 o 8 4 1 465.61 491.26 23.00 o 9 4 1 45.06 29.11 11.43 o 10 4 1 1858.49 1860.41 89.90 o 11 4 1 18.35 5.09 16.76 o -11 5 1 536.04 515.03 69.69 o -10 5 1 26.82 50.52 28.89 o -9 5 1 8.71 -19.81 19.81 o -8 5 1 491.28 521.13 23.07 o -7 5 1 1620.50 1581.78 45.68 o -6 5 1 1939.48 1939.93 45.05 o -5 5 1 555.27 517.38 25.77 o -4 5 1 4217.91 4146.12 87.90 o -3 5 1 128.34 130.56 15.03 o -2 5 1 6471.14 6637.83 91.17 o -1 5 1 2891.56 2910.06 106.06 o 0 5 1 11.67 14.84 4.94 o 1 5 1 825.16 783.78 25.77 o 2 5 1 728.15 756.09 23.95 o 3 5 1 5.45 20.02 4.57 o 4 5 1 1065.77 1069.10 34.57 o 5 5 1 270.74 255.56 13.58 o 6 5 1 2557.30 2599.97 46.61 o 7 5 1 35.01 57.43 7.51 o 8 5 1 689.32 753.00 44.37 o 9 5 1 756.70 646.13 73.20 o 10 5 1 0.06 10.57 43.39 o 11 5 1 550.81 555.40 82.33 o -11 6 1 261.36 221.92 48.70 o -10 6 1 678.06 634.86 79.43 o -9 6 1 0.55 53.28 30.28 o -8 6 1 850.53 754.59 80.48 o -7 6 1 366.30 398.82 21.75 o -6 6 1 827.50 820.98 31.85 o -5 6 1 7945.39 7839.68 139.67 o -4 6 1 402.39 480.60 25.40 o -3 6 1 2476.89 2406.88 51.48 o -2 6 1 14.04 8.95 5.23 o -1 6 1 989.32 1040.51 47.86 o 0 6 1 103.72 90.35 12.37 o 1 6 1 1423.94 1489.90 60.93 o 2 6 1 31.88 45.54 7.35 o 3 6 1 876.51 844.31 25.31 o 4 6 1 26.47 30.30 6.90 o 5 6 1 4203.15 4296.60 118.74 o 6 6 1 227.21 210.12 14.54 o 7 6 1 812.54 934.61 40.64 o 8 6 1 10.68 18.07 17.96 o 9 6 1 258.32 257.37 49.18 o 10 6 1 29.64 65.51 29.82 o 11 6 1 1217.04 1158.75 121.84 o -11 7 1 705.03 680.88 89.21 o -10 7 1 42.19 60.69 29.66 o -9 7 1 1451.23 1453.46 120.61 o -8 7 1 21.49 -25.01 25.01 o -7 7 1 1929.52 1802.56 74.60 o -6 7 1 266.89 210.36 25.86 o -5 7 1 64.64 60.44 13.79 o -4 7 1 176.92 171.49 22.98 o -3 7 1 44.29 43.01 7.75 o -2 7 1 438.33 451.89 21.26 o -1 7 1 2930.60 2951.10 61.76 o 0 7 1 0.45 9.73 6.15 o 1 7 1 2252.53 2176.30 60.65 o 2 7 1 1.51 6.40 5.95 o 3 7 1 1458.78 1431.87 44.79 o 4 7 1 81.81 63.20 14.79 o 5 7 1 64.75 38.34 12.19 o 6 7 1 295.99 259.86 24.04 o 7 7 1 768.24 742.06 79.17 o 8 7 1 0.08 26.93 19.73 o 9 7 1 1057.78 1024.99 101.84 o 10 7 1 44.32 52.39 28.33 o -10 8 1 373.70 200.85 49.61 o -9 8 1 1.07 -17.43 21.79 o -8 8 1 197.06 178.12 45.25 o -7 8 1 18.12 26.67 24.04 o -6 8 1 33.60 43.29 16.85 o -5 8 1 1678.44 1628.25 72.86 o -4 8 1 571.86 559.70 50.36 o -3 8 1 1003.26 1027.27 34.75 o -2 8 1 24.21 18.36 7.13 o -1 8 1 1270.07 1239.50 44.61 o 0 8 1 1488.77 1496.26 55.91 o 1 8 1 5.16 1.91 7.29 o 2 8 1 2471.49 2606.18 71.14 o 3 8 1 989.76 975.52 34.78 o 4 8 1 657.32 693.15 38.74 o 5 8 1 3605.26 3517.53 101.34 o 6 8 1 758.55 706.58 79.70 o 7 8 1 515.68 470.45 66.88 o 8 8 1 262.66 243.26 52.07 o 9 8 1 173.23 151.27 44.50 o 10 8 1 688.45 651.38 87.87 o -9 9 1 349.77 332.68 66.34 o -8 9 1 0.80 -6.40 18.82 o -7 9 1 159.16 188.45 49.21 o -6 9 1 476.62 485.01 70.22 o -5 9 1 107.25 84.36 33.41 o -4 9 1 229.48 267.35 49.21 o -3 9 1 126.12 130.53 20.83 o -2 9 1 2376.95 2489.04 72.47 o -1 9 1 821.07 763.62 64.88 o 0 9 1 298.99 248.58 25.05 o 1 9 1 2018.94 2129.06 69.57 o 2 9 1 69.13 76.59 14.19 o 3 9 1 347.97 343.36 30.38 o 4 9 1 1019.55 1086.04 48.71 o 5 9 1 69.51 0.70 17.99 o 6 9 1 1134.18 1121.40 106.13 o 7 9 1 174.58 237.96 54.11 o 8 9 1 602.06 630.82 86.53 o 9 9 1 410.74 328.53 67.17 o -7 10 1 53.03 -32.82 32.82 o -6 10 1 2007.07 1975.77 147.25 o -5 10 1 156.40 147.01 38.28 o -4 10 1 75.30 102.67 36.30 o -3 10 1 2270.21 2329.98 184.69 o -2 10 1 2478.26 2549.82 78.09 o -1 10 1 64.40 21.60 20.79 o 0 10 1 4204.07 4341.18 131.31 o 1 10 1 68.31 54.77 13.96 o 2 10 1 999.88 1006.66 48.84 o 3 10 1 197.58 150.34 26.90 o 4 10 1 524.84 551.17 48.90 o 5 10 1 440.82 366.68 62.94 o 6 10 1 500.93 518.80 75.20 o 7 10 1 216.44 203.37 51.22 o -6 11 1 1494.62 1411.40 130.84 o -5 11 1 36.33 9.72 22.01 o -4 11 1 1303.34 1227.98 115.74 o -3 11 1 5.24 -8.16 40.88 o -2 11 1 2456.19 2451.65 106.93 o -1 11 1 50.71 63.73 22.06 o 0 11 1 137.38 142.30 29.21 o 1 11 1 21.94 2.44 16.25 o 2 11 1 1084.19 1090.85 70.86 o 3 11 1 13.16 10.15 16.09 o 4 11 1 1040.82 1011.17 68.98 o 5 11 1 49.30 55.93 32.56 o 6 11 1 632.46 744.92 96.78 o -4 12 1 14.90 90.38 39.49 o -3 12 1 53.06 100.45 27.86 o -2 12 1 218.25 251.30 38.65 o -1 12 1 30.14 36.99 19.40 o 0 12 1 508.14 564.47 54.84 o 1 12 1 378.52 311.24 42.18 o 2 12 1 1895.90 1977.93 101.28 o 3 12 1 410.00 439.17 48.27 o 4 12 1 604.59 531.42 53.62 o -3 13 1 6.05 -5.35 23.19 o -2 13 1 174.09 171.74 35.29 o -1 13 1 307.02 281.26 42.27 o 0 13 1 53.64 75.66 23.85 o 1 13 1 1792.29 1828.62 102.45 o 2 13 1 203.26 133.12 36.38 o 3 13 1 299.81 327.46 64.98 o 1 14 1 16.66 63.53 39.62 o 2 14 1 34.40 22.97 28.27 o -12 0 2 118.53 62.67 36.44 o -10 0 2 1214.12 1245.46 71.24 o -8 0 2 6240.99 6129.69 101.74 o -6 0 2 16562.70 15927.81 251.85 o -4 0 2 2382.06 2506.78 87.09 o -2 0 2 134.03 142.56 17.16 o 0 0 2 6632.23 6422.42 92.26 o 2 0 2 6917.27 7140.49 49.93 o 4 0 2 1821.59 1932.32 39.02 o 6 0 2 396.67 382.59 25.07 o 8 0 2 306.07 301.96 22.61 o 10 0 2 2490.56 2666.39 112.12 o -12 1 2 1146.09 1330.95 134.08 o -11 1 2 176.12 189.23 26.65 o -10 1 2 208.78 209.11 18.38 o -9 1 2 451.36 425.77 34.28 o -8 1 2 93.40 80.15 10.72 o -7 1 2 3595.23 3520.99 59.23 o -6 1 2 1580.73 1472.46 35.02 o -5 1 2 1071.60 1239.60 35.42 o -4 1 2 4976.89 4501.81 69.10 o -3 1 2 2669.87 2680.30 48.04 o -2 1 2 5903.39 5744.48 39.29 o -1 1 2 17469.60 16202.54 74.20 o 0 1 2 129.25 159.85 31.27 o 1 1 2 250.45 259.34 11.37 o 2 1 2 542.27 607.77 16.62 o 3 1 2 6518.75 7046.84 85.70 o 4 1 2 7607.14 7518.34 47.54 o 5 1 2 105.54 106.77 7.47 o 6 1 2 6240.86 6248.44 91.64 o 7 1 2 878.04 863.79 24.96 o 8 1 2 4862.45 4951.16 90.56 o 9 1 2 151.42 141.91 16.66 o 10 1 2 32.76 13.67 26.49 o -11 2 2 331.32 313.02 40.51 o -10 2 2 730.03 724.12 37.89 o -9 2 2 8.20 5.69 15.96 o -8 2 2 870.81 960.21 44.14 o -7 2 2 65.92 53.56 11.36 o -6 2 2 918.26 882.17 48.61 o -5 2 2 2329.05 2391.77 70.11 o -4 2 2 2617.11 2857.80 65.89 o -3 2 2 4609.85 5026.44 194.58 o -2 2 2 13556.08 14190.59 185.64 o -1 2 2 27439.81 25949.73 225.10 o 0 2 2 1542.68 1465.18 29.84 o 1 2 2 1601.33 1625.49 20.22 o 2 2 2 2818.77 2755.90 47.48 o 3 2 2 1467.94 1328.46 30.18 o 4 2 2 3235.14 3370.90 56.58 o 5 2 2 3947.25 3851.04 64.55 o 6 2 2 20.79 11.31 5.32 o 7 2 2 72.63 69.79 6.08 o 8 2 2 1321.09 1344.94 44.52 o 9 2 2 1232.97 1237.37 76.38 o 10 2 2 1671.90 1708.67 79.99 o 11 2 2 115.53 213.00 48.40 o -11 3 2 755.09 719.88 55.63 o -10 3 2 133.95 123.11 19.01 o -9 3 2 998.91 873.71 45.15 o -8 3 2 45.62 43.05 12.15 o -7 3 2 1630.82 1506.14 56.18 o -6 3 2 79.21 92.51 16.55 o -5 3 2 12.54 8.18 8.85 o -4 3 2 151.67 191.97 16.55 o -3 3 2 69.97 68.41 9.24 o -2 3 2 642.04 729.90 32.04 o -1 3 2 25482.37 25200.52 176.48 o 0 3 2 12.14 9.27 4.73 o 1 3 2 5465.85 5220.40 51.21 o 2 3 2 1087.00 1221.94 20.46 o 3 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