data_2240240 _cell_angle_alpha 88.839 _cell_angle_beta 78.330 _cell_angle_gamma 66.035 _cell_length_a 7.3724 _cell_length_b 7.6349 _cell_length_c 13.4069 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.7801 _cod_data_source_file zl2608IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' scan_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.03 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 8205.63 8540.34 176.32 o 2 0 0 8600.69 8842.13 186.53 o 3 0 0 19329.96 20849.31 455.70 o 4 0 0 2071.97 2300.37 79.11 o 5 0 0 3776.98 4295.76 203.30 o 6 0 0 5904.04 6027.57 262.52 o 7 0 0 133.80 141.22 43.93 o 8 0 0 1685.59 1823.76 180.16 o -8 1 0 82.18 66.05 100.03 o -7 1 0 2237.18 2460.21 207.53 o -6 1 0 1988.38 2001.79 117.33 o -5 1 0 706.50 715.16 63.90 o -4 1 0 7902.44 8085.17 217.79 o -3 1 0 8318.65 8730.95 195.51 o -2 1 0 1618.91 1694.18 51.30 o -1 1 0 18015.12 18422.43 448.64 o 0 1 0 11360.49 12415.42 397.50 o 1 1 0 3255.04 3679.16 114.37 o 2 1 0 23960.73 25346.78 743.13 o 3 1 0 5302.40 5676.39 181.23 o 4 1 0 2321.86 2258.46 90.62 o 5 1 0 10115.21 10190.19 326.84 o 6 1 0 511.16 566.22 51.46 o 7 1 0 2567.27 2706.84 150.30 o 8 1 0 3376.85 3501.67 208.28 o -7 2 0 1540.92 1893.60 253.23 o -6 2 0 214.57 200.58 59.57 o -5 2 0 3989.50 4220.49 190.26 o -4 2 0 2364.85 2537.81 121.90 o -3 2 0 1114.58 1158.35 47.34 o -2 2 0 10321.73 9727.63 286.47 o -1 2 0 3395.33 3767.84 87.61 o 0 2 0 4117.56 4615.84 112.74 o 1 2 0 14931.82 15890.74 399.59 o 2 2 0 565.49 632.41 40.48 o 3 2 0 3220.07 2988.21 108.95 o 4 2 0 7033.55 6752.76 224.25 o 5 2 0 681.78 618.17 49.81 o 6 2 0 4019.63 3785.34 151.78 o 7 2 0 3975.48 3699.71 258.57 o 8 2 0 199.36 178.09 53.57 o 9 2 0 1410.95 1662.91 391.20 o -6 3 0 3399.09 3513.86 344.15 o -5 3 0 3882.97 4295.25 250.76 o -4 3 0 428.29 409.82 47.01 o -3 3 0 9225.46 9236.41 285.66 o -2 3 0 4741.77 4725.13 152.15 o -1 3 0 1659.80 1503.57 42.10 o 0 3 0 19686.20 21208.52 701.78 o 1 3 0 176.96 204.64 18.91 o 2 3 0 6540.13 6138.58 258.50 o 3 3 0 10536.91 9977.00 352.31 o 4 3 0 1636.33 1537.25 75.10 o 5 3 0 2425.02 2152.55 98.47 o 6 3 0 7065.13 6652.90 239.01 o 7 3 0 11.38 -3.58 24.24 o 8 3 0 2021.43 1867.03 215.09 o 9 3 0 1647.45 1746.02 141.03 o -6 4 0 1714.77 1970.31 250.16 o -5 4 0 11.93 7.34 63.73 o -4 4 0 2530.58 2920.52 275.91 o -3 4 0 4761.35 4908.83 193.99 o -2 4 0 1757.26 1657.41 66.79 o -1 4 0 9164.90 9134.15 266.99 o 0 4 0 5522.66 6115.66 306.47 o 1 4 0 2822.52 2929.55 111.04 o 2 4 0 16196.97 6552.66 497.19 o 3 4 0 3193.03 2803.85 240.16 o 4 4 0 4519.78 3932.25 182.23 o 5 4 0 10243.82 9420.98 316.77 o 6 4 0 628.81 549.97 56.39 o 7 4 0 1940.55 1897.15 105.75 o 8 4 0 2939.14 3008.26 242.94 o 9 4 0 14.64 23.29 48.76 o -5 5 0 2094.89 2519.61 286.96 o -4 5 0 1442.08 1733.55 215.34 o -3 5 0 304.54 440.77 112.80 o -2 5 0 4609.11 5056.09 200.21 o -1 5 0 1913.74 2080.52 100.21 o 0 5 0 1964.26 1540.73 155.00 o 3 5 0 1200.26 562.30 126.85 o 4 5 0 7103.38 6756.52 334.00 o 5 5 0 2634.65 2319.65 111.52 o 6 5 0 1738.77 1615.38 93.79 o 7 5 0 2834.54 2619.75 219.45 o 8 5 0 151.82 143.92 43.91 o 9 5 0 844.54 875.33 129.79 o -3 6 0 3146.30 4532.56 421.52 o -2 6 0 1265.93 1694.78 228.86 o 0 6 0 4573.39 5455.05 273.51 o 1 6 0 1302.05 1100.88 134.18 o 2 6 0 1256.33 1148.43 136.50 o 3 6 0 5165.86 1664.26 216.57 o 4 6 0 698.29 407.03 178.56 o 5 6 0 1461.36 1232.89 100.72 o 6 6 0 4021.77 3794.78 278.95 o 7 6 0 94.78 126.80 40.05 o 8 6 0 917.42 858.57 100.01 o 3 7 0 1549.96 1209.64 155.85 o 4 7 0 1954.92 1969.14 305.40 o 5 7 0 3245.46 3303.66 341.90 o 6 7 0 333.61 329.11 60.00 o 7 7 0 997.38 1079.23 99.76 o 8 7 0 1800.83 2001.83 226.75 o 1 8 0 2516.82 3343.04 168.54 o 2 8 0 955.12 520.59 120.20 o 3 8 0 881.66 1067.89 206.57 o 4 8 0 3105.72 2509.97 249.29 o 5 8 0 666.49 560.78 83.04 o 6 8 0 1115.74 1067.08 242.90 o 7 8 0 1484.45 1376.05 203.54 o 3 9 0 1930.01 2742.21 248.27 o 4 9 0 250.87 179.47 57.87 o 5 9 0 555.80 659.86 105.86 o 6 9 0 1319.22 732.12 279.09 o -6 -9 1 1270.14 1115.53 198.29 o -5 -9 1 179.25 139.88 62.28 o -4 -9 1 458.50 555.08 149.70 o -3 -9 1 1627.16 1451.82 190.61 o -2 -9 1 104.30 139.05 83.04 o -7 -8 1 1519.97 1582.89 243.37 o -6 -8 1 843.04 987.08 105.26 o -5 -8 1 634.67 525.09 148.57 o -4 -8 1 3154.79 3193.58 431.82 o -3 -8 1 525.90 652.86 158.79 o -2 -8 1 1222.74 1007.38 158.10 o -1 -8 1 2625.08 1763.30 190.38 o -8 -7 1 1612.79 1697.43 171.88 o -7 -7 1 838.35 805.48 88.85 o -6 -7 1 181.70 163.43 44.71 o -5 -7 1 2360.72 2324.17 250.34 o -4 -7 1 1532.03 607.50 158.54 o -3 -7 1 1757.69 1613.25 174.05 o -1 -7 1 530.07 513.08 75.86 o 2 -7 1 236.12 -10.82 69.53 o -8 -6 1 463.90 535.49 73.57 o -7 -6 1 497.35 552.82 67.81 o -6 -6 1 2898.73 2819.09 170.91 o -5 -6 1 432.60 399.07 53.48 o -4 -6 1 1339.56 720.00 157.77 o -3 -6 1 4621.72 2066.76 239.34 o -2 -6 1 459.96 342.83 102.61 o 0 -6 1 4705.81 5000.08 818.70 o 1 -6 1 403.20 394.07 64.52 o 2 -6 1 1533.17 1842.85 244.37 o 3 -6 1 3491.76 4473.71 425.11 o 4 -6 1 238.44 378.93 140.99 o -9 -5 1 546.00 563.76 97.64 o -8 -5 1 623.57 621.75 73.49 o -7 -5 1 2651.00 2486.70 129.17 o -6 -5 1 1259.53 1213.92 81.30 o -5 -5 1 1599.57 1586.96 102.72 o -4 -5 1 7177.21 6536.65 492.42 o -3 -5 1 707.13 786.28 68.30 o -2 -5 1 6411.93 2364.41 236.91 o -1 -5 1 5623.33 5642.66 285.25 o 0 -5 1 706.90 696.30 49.76 o 1 -5 1 2824.21 2963.01 321.10 o 2 -5 1 4904.20 5541.21 491.61 o 3 -5 1 5.52 23.56 59.48 o 4 -5 1 2044.27 2364.37 262.62 o 5 -5 1 2068.71 2624.40 295.85 o -9 -4 1 124.51 165.70 59.92 o -8 -4 1 2734.64 2751.75 197.55 o -7 -4 1 1149.08 1117.93 81.71 o -6 -4 1 1468.53 1382.46 84.44 o -5 -4 1 8225.51 7561.13 302.03 o -4 -4 1 2462.55 2627.80 121.57 o -3 -4 1 4981.43 4825.70 190.48 o -2 -4 1 8759.25 5456.81 419.78 o -1 -4 1 719.53 829.79 55.15 o 0 -4 1 7344.96 7426.29 260.54 o 1 -4 1 9905.38 10084.21 293.99 o 2 -4 1 1391.10 1454.61 80.86 o 3 -4 1 5454.99 5730.70 280.31 o 4 -4 1 4397.21 4687.84 390.27 o 5 -4 1 71.24 19.31 64.50 o 6 -4 1 1811.87 2025.74 253.65 o -9 -3 1 1718.11 1833.18 204.53 o -8 -3 1 976.35 930.40 82.14 o -7 -3 1 285.27 260.92 44.94 o -6 -3 1 6248.74 5835.21 213.43 o -5 -3 1 1327.09 1299.11 106.90 o -4 -3 1 1462.66 1454.39 71.70 o -3 -3 1 13333.67 12914.71 447.08 o -2 -3 1 2728.49 2671.96 112.02 o -1 -3 1 4867.94 4898.72 248.84 o 0 -3 1 13487.08 14729.72 430.51 o 1 -3 1 1428.53 1448.84 56.70 o 2 -3 1 5285.66 5443.55 176.51 o 3 -3 1 7802.45 7754.78 296.57 o 4 -3 1 194.80 184.75 35.81 o 5 -3 1 3139.05 3199.43 301.20 o 6 -3 1 2179.99 2027.59 244.07 o -8 -2 1 433.21 462.54 74.23 o -7 -2 1 3857.55 3849.06 206.93 o -6 -2 1 2071.12 1921.86 95.73 o -5 -2 1 1892.97 1808.84 84.65 o -4 -2 1 7765.88 6967.97 230.23 o -3 -2 1 531.26 508.13 34.38 o -2 -2 1 6987.74 7338.71 219.93 o -1 -2 1 3050.90 3181.27 112.41 o 0 -2 1 78.26 62.47 8.97 o 1 -2 1 7199.46 7514.67 169.51 o 2 -2 1 16920.78 16615.96 510.34 o 3 -2 1 61.39 62.84 13.55 o 4 -2 1 4911.22 5252.39 216.23 o 5 -2 1 3221.31 3308.09 159.66 o 6 -2 1 0.36 7.89 41.37 o 7 -2 1 2318.53 2375.03 280.44 o -8 -1 1 3074.39 3002.32 239.50 o -7 -1 1 1602.24 1748.74 114.51 o -6 -1 1 1464.25 1359.24 76.33 o -5 -1 1 9712.41 9817.19 315.34 o -4 -1 1 683.52 691.88 38.34 o -3 -1 1 3162.24 3374.99 91.96 o -2 -1 1 18922.18 19945.68 534.68 o -1 -1 1 4633.28 4713.35 156.55 o 0 -1 1 10160.08 10485.72 301.31 o 1 -1 1 9413.83 9316.72 194.47 o 2 -1 1 444.25 477.71 16.50 o 3 -1 1 13919.88 14831.71 326.10 o 4 -1 1 6403.68 6587.02 180.16 o 5 -1 1 79.13 118.29 25.73 o 6 -1 1 3421.74 3574.76 173.47 o 7 -1 1 1990.80 2149.30 181.28 o 8 -1 1 0.35 10.81 81.88 o -8 0 1 1187.88 1403.04 174.98 o -7 0 1 558.81 574.12 72.54 o -6 0 1 8871.57 8872.31 351.81 o -5 0 1 3001.47 3041.84 98.81 o -4 0 1 1768.44 1848.61 62.82 o -3 0 1 14622.75 14863.69 348.23 o -2 0 1 2210.30 2328.93 55.22 o -1 0 1 3624.89 3601.96 77.28 o 1 0 1 317.40 364.59 12.78 o 2 0 1 4420.58 4849.36 105.90 o 3 0 1 13208.21 13630.23 314.86 o 4 0 1 78.08 62.26 11.91 o 5 0 1 4806.90 5234.99 150.71 o 6 0 1 4471.62 4572.40 161.82 o 7 0 1 92.95 69.32 39.63 o 8 0 1 2416.36 2446.97 211.56 o -7 1 1 2620.55 2876.69 216.55 o -6 1 1 1402.95 1444.83 95.73 o -5 1 1 2268.16 2354.72 118.47 o -4 1 1 8838.65 8584.00 210.71 o -3 1 1 3287.46 3496.47 89.97 o -2 1 1 3251.39 3181.65 71.76 o -1 1 1 23528.02 24500.79 498.25 o 0 1 1 2812.34 2671.36 63.31 o 1 1 1 15059.03 15141.11 388.70 o 2 1 1 33492.54 36422.25 957.94 o 3 1 1 36.79 40.39 10.61 o 4 1 1 9753.04 9495.30 299.75 o 5 1 1 7537.82 7449.02 293.92 o 6 1 1 434.04 414.07 39.17 o 7 1 1 1756.27 1915.70 120.26 o 8 1 1 2336.74 2418.82 150.44 o -7 2 1 992.31 1232.82 223.38 o -6 2 1 980.55 1027.07 115.61 o -5 2 1 6017.99 6323.62 260.16 o -4 2 1 620.81 685.87 42.84 o -3 2 1 1923.83 2008.29 76.55 o -2 2 1 11023.95 10936.73 276.02 o -1 2 1 2174.05 2244.32 52.66 o 0 2 1 18396.51 17631.19 406.78 o 1 2 1 18454.84 18805.56 803.06 o 2 2 1 191.76 172.92 15.39 o 3 2 1 6931.97 6415.32 209.37 o 4 2 1 9426.09 9019.30 290.73 o 5 2 1 158.72 138.52 28.11 o 6 2 1 5659.42 5286.29 296.43 o 7 2 1 3518.55 3512.57 137.55 o 8 2 1 13.03 15.33 37.48 o 9 2 1 1928.35 2077.47 318.44 o -6 3 1 2867.41 2912.31 306.09 o -5 3 1 1009.50 1090.72 103.15 o -4 3 1 2208.31 2082.10 103.64 o -3 3 1 8926.62 8672.93 266.80 o -2 3 1 1524.08 1508.91 57.28 o -1 3 1 2902.75 3089.23 75.72 o 0 3 1 17540.04 18526.90 830.00 o 1 3 1 144.52 168.47 20.98 o 2 3 1 8965.98 9118.98 317.16 o 3 3 1 15746.76 13704.37 509.52 o 4 3 1 51.05 22.34 18.01 o 5 3 1 4911.74 4506.69 169.87 o 6 3 1 5812.61 5260.21 263.97 o 7 3 1 1.20 -1.87 25.11 o 8 3 1 3126.89 3209.33 156.26 o 9 3 1 1618.84 1767.60 223.63 o -6 4 1 1415.23 1594.18 224.98 o -5 4 1 796.29 864.43 164.23 o -4 4 1 5211.27 5153.66 280.32 o -3 4 1 3056.67 2933.43 171.08 o -2 4 1 3150.85 3239.45 110.61 o -1 4 1 13188.17 13254.95 349.92 o 0 4 1 3561.24 3756.90 163.19 o 1 4 1 4729.21 3375.92 379.79 o 2 4 1 6961.55 1705.68 189.91 o 3 4 1 139.70 51.73 21.43 o 4 4 1 3317.21 2806.31 287.92 o 5 4 1 5661.85 5263.73 430.95 o 6 4 1 8.71 2.72 22.34 o 7 4 1 2512.47 2310.97 154.17 o 8 4 1 2955.31 2795.36 287.81 o 9 4 1 21.75 13.60 27.90 o -5 5 1 2569.53 3070.07 321.48 o -4 5 1 1431.22 1644.98 206.44 o -3 5 1 364.32 436.93 110.49 o -2 5 1 5195.18 6041.67 316.17 o -1 5 1 3085.28 3608.01 153.75 o 0 5 1 2657.13 2705.14 109.65 o 1 5 1 6958.20 5056.27 340.15 o 2 5 1 245.15 186.65 74.20 o 3 5 1 3508.85 3450.15 317.74 o 4 5 1 6714.11 5994.71 239.73 o 5 5 1 166.99 134.79 31.95 o 6 5 1 4875.52 4411.19 356.47 o 7 5 1 2399.73 2291.27 244.09 o 8 5 1 10.03 11.14 33.49 o 9 5 1 1449.83 1668.30 104.34 o -2 6 1 633.39 1004.63 183.92 o -1 6 1 1914.74 1985.19 125.35 o 0 6 1 5394.72 6265.87 229.25 o 1 6 1 580.83 83.08 64.92 o 3 6 1 6119.19 5749.85 813.65 o 4 6 1 150.35 156.63 32.97 o 5 6 1 3042.78 2875.96 246.17 o 6 6 1 5303.24 5076.73 518.71 o 7 6 1 41.76 22.54 30.73 o 8 6 1 1662.07 1599.73 217.51 o 9 6 1 1226.53 1401.61 147.22 o 3 7 1 671.27 675.88 117.09 o 4 7 1 2073.37 1973.08 273.91 o 5 7 1 4002.82 3801.51 269.77 o 6 7 1 62.89 77.48 35.24 o 7 7 1 1558.54 1561.80 219.22 o 8 7 1 1606.92 2051.22 236.23 o 2 8 1 513.87 669.19 62.46 o 4 8 1 2620.07 1773.84 208.96 o 5 8 1 300.80 306.58 72.37 o 6 8 1 1631.10 2042.05 257.32 o 7 8 1 1290.75 1588.83 278.28 o 8 8 1 10.14 -8.79 71.48 o 3 9 1 2159.71 3108.58 167.13 o 4 9 1 152.28 93.48 79.76 o 5 9 1 897.96 1161.26 147.62 o 6 9 1 1291.11 610.87 194.04 o -6 -9 2 1263.08 1726.23 207.95 o -5 -9 2 12.34 41.39 46.03 o -4 -9 2 790.96 995.79 159.01 o -3 -9 2 1512.00 1431.98 188.66 o -2 -9 2 7.46 41.43 54.12 o -7 -8 2 1141.34 1199.07 117.23 o -6 -8 2 186.44 160.39 50.80 o -5 -8 2 1267.15 969.12 320.27 o -4 -8 2 2560.81 2918.19 388.10 o -3 -8 2 44.85 27.97 35.15 o -2 -8 2 1656.87 1592.85 249.22 o -1 -8 2 2495.22 2138.81 210.86 o 0 -8 2 4.86 15.45 76.86 o -8 -7 2 1721.59 1439.84 209.42 o -7 -7 2 347.02 315.79 58.71 o -6 -7 2 1250.35 1241.10 107.53 o -5 -7 2 3023.43 1760.22 243.88 o -4 -7 2 708.01 615.04 103.89 o -3 -7 2 2156.79 674.75 157.08 o -1 -7 2 118.71 64.63 39.45 o 2 -7 2 3.00 0.00 68.75 o -8 -6 2 222.35 226.44 57.75 o -7 -6 2 719.44 650.49 74.97 o -6 -6 2 3273.14 3236.68 188.76 o -5 -6 2 861.01 774.59 76.35 o -4 -6 2 1614.04 1466.23 173.84 o -3 -6 2 6191.90 3446.65 329.79 o -2 -6 2 657.43 473.16 142.24 o 0 -6 2 3608.60 4096.28 219.48 o 1 -6 2 129.55 78.00 88.45 o 2 -6 2 3153.28 3442.50 235.00 o 3 -6 2 2089.66 2650.63 307.49 o 4 -6 2 106.75 117.03 107.76 o -8 -5 2 1254.42 1316.72 103.59 o -7 -5 2 2420.50 2373.60 127.34 o -6 -5 2 691.90 623.90 63.70 o -5 -5 2 2249.31 2185.03 126.81 o -4 -5 2 5701.40 5572.44 225.79 o -3 -5 2 84.45 54.72 27.76 o -2 -5 2 5630.52 3298.22 293.80 o -1 -5 2 6042.71 6003.40 261.29 o 0 -5 2 80.51 85.87 19.62 o 1 -5 2 5014.00 5400.65 184.87 o 2 -5 2 5319.17 5729.59 283.52 o 3 -5 2 58.21 36.30 33.79 o 4 -5 2 3640.12 3969.41 374.44 o 5 -5 2 3159.65 3672.02 369.99 o -8 -4 2 2634.34 2742.69 144.29 o -7 -4 2 452.05 447.95 58.66 o -6 -4 2 2091.77 2203.93 119.17 o -5 -4 2 6128.72 5804.46 232.51 o -4 -4 2 1800.82 1900.77 98.35 o -3 -4 2 6429.62 6228.83 238.06 o -2 -4 2 9490.98 9021.00 353.32 o -1 -4 2 220.57 194.54 50.59 o 0 -4 2 9702.25 10910.23 640.21 o 1 -4 2 5625.19 6039.69 154.53 o 2 -4 2 260.39 250.78 19.74 o 3 -4 2 5237.70 5441.80 271.17 o 4 -4 2 4591.32 4496.74 240.87 o 5 -4 2 12.96 54.84 69.90 o 6 -4 2 2071.03 2368.74 278.45 o -8 -3 2 450.91 425.92 61.49 o -7 -3 2 477.44 462.79 55.67 o -6 -3 2 4393.11 4383.99 239.62 o -5 -3 2 954.98 920.40 59.90 o -4 -3 2 5378.99 5397.63 207.26 o -3 -3 2 15793.23 15960.32 545.00 o -2 -3 2 22.01 20.86 12.26 o -1 -3 2 7798.68 8374.99 402.50 o 0 -3 2 13956.57 15463.81 396.06 o 1 -3 2 736.10 637.69 29.84 o 2 -3 2 6936.10 7227.53 196.41 o 3 -3 2 5320.89 5627.49 232.60 o 4 -3 2 8.91 34.91 26.57 o 5 -3 2 4618.38 4588.95 344.97 o 6 -3 2 2242.39 2299.24 258.78 o 7 -3 2 53.84 91.15 91.15 o -8 -2 2 888.29 1093.58 118.49 o -7 -2 2 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