data_2019896 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 13.3384 _cell_length_b 13.3384 _cell_length_c 24.9568 _exptl_crystal_F_000 2016.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file qs3042Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P61 in P6(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.28 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-y, x, z+1/6' '-y, x-y, z+1/3' '-x, -y, z+1/2' '-x+y, -x, z+2/3' 'y, -x+y, z+5/6' 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 -3 5 -31 2571.68 1873.53 397.51 o -3 4 -30 1213.29 1348.73 249.13 o 0 4 -30 504.11 181.18 103.87 o -4 5 -30 1719.46 1208.15 437.34 o -3 5 -30 236.48 470.92 159.32 o -2 5 -30 1495.41 1290.93 270.21 o -1 5 -30 710.06 728.64 178.84 o 0 5 -30 2793.44 3171.50 575.57 o -5 6 -30 401.72 371.74 111.68 o -4 6 -30 1719.31 1254.23 393.61 o -3 6 -30 535.59 295.99 73.41 o -2 6 -30 2262.41 1646.27 428.75 o -1 6 -30 268.00 96.84 126.52 o -3 4 -29 679.88 456.08 157.75 o -2 4 -29 2753.91 2406.93 399.85 o 0 4 -29 758.88 402.98 179.62 o -4 5 -29 2275.00 2210.91 427.19 o -3 5 -29 319.00 198.37 95.28 o -2 5 -29 1483.78 1544.57 629.85 o -1 5 -29 351.02 230.06 66.21 o 0 5 -29 2395.19 2488.93 525.59 o -5 6 -29 793.76 511.53 235.85 o -4 6 -29 2762.59 2229.10 329.68 o -3 6 -29 1227.71 1089.64 154.21 o -2 6 -29 1232.46 993.43 131.96 o -1 6 -29 999.93 408.44 111.68 o 0 6 -29 1055.22 1356.54 284.27 o -6 7 -29 558.52 474.86 134.18 o -5 7 -29 1021.07 1008.15 156.83 o -4 7 -29 1921.74 1284.69 275.68 o -3 7 -29 1610.75 1219.81 276.47 o -2 7 -29 911.72 607.09 145.04 o -1 7 -29 104.02 262.40 100.74 o 0 3 -28 545.01 684.13 247.57 o -3 4 -28 1845.13 1626.75 225.70 o -2 4 -28 2896.72 3143.38 470.14 o -1 4 -28 212.12 396.37 267.09 o 0 4 -28 143.91 467.80 191.34 o -4 5 -28 1930.35 2067.99 367.83 o -3 5 -28 113.67 345.19 148.38 o -2 5 -28 541.93 361.87 242.36 o -1 5 -28 2897.10 2257.83 301.53 o 0 5 -28 1866.70 1734.52 309.26 o -5 6 -28 1997.99 2096.91 247.07 o -4 6 -28 900.63 1143.04 290.91 o -3 6 -28 2099.38 1976.38 351.34 o -2 6 -28 705.27 700.60 123.16 o -1 6 -28 1898.87 1717.71 452.96 o 0 6 -28 549.19 720.83 196.02 o -6 7 -28 1578.01 1608.36 305.75 o -5 7 -28 1463.42 1222.07 227.42 o -4 7 -28 53.22 136.82 43.39 o -3 7 -28 2213.56 1874.94 241.08 o -2 7 -28 71.28 190.33 67.61 o -1 7 -28 2970.21 2919.83 616.96 o 0 7 -28 39.45 172.37 84.92 o -7 8 -28 768.65 759.75 222.57 o -6 8 -28 3169.78 2372.09 362.14 o -5 8 -28 292.75 222.74 101.10 o -4 8 -28 59.30 234.63 72.61 o -3 8 -28 104.69 247.81 65.35 o -2 8 -28 2386.56 1879.61 505.67 o -1 8 -28 19.57 197.58 145.26 o -2 3 -27 767.15 746.60 198.37 o 0 3 -27 1367.20 1861.82 278.02 o -3 4 -27 9259.24 9209.92 1415.89 o -2 4 -27 2975.99 3040.30 543.55 o -1 4 -27 2029.48 1883.39 206.26 o 0 4 -27 2604.72 2116.87 361.45 o -4 5 -27 1039.03 1183.94 268.65 o -3 5 -27 348.51 212.18 80.62 o -2 5 -27 2406.17 2238.55 265.48 o -1 5 -27 2908.52 3007.11 263.84 o 0 5 -27 3.74 262.90 68.30 o -5 6 -27 637.72 492.57 153.07 o -4 6 -27 5031.73 3778.59 485.13 o -3 6 -27 240.56 300.51 72.70 o -2 6 -27 1715.56 1847.28 206.05 o -1 6 -27 2326.23 1768.12 337.41 o 0 6 -27 2597.62 2322.40 762.61 o -6 7 -27 2150.13 2064.01 283.56 o -5 7 -27 1785.95 1731.92 313.95 o -4 7 -27 4033.44 3535.64 420.32 o -3 7 -27 2467.33 2185.03 289.34 o -2 7 -27 311.33 265.80 66.12 o -1 7 -27 4171.63 3923.00 1084.76 o 0 7 -27 390.09 331.54 88.22 o -7 8 -27 62.20 38.22 39.69 o -6 8 -27 253.16 155.38 115.58 o -5 8 -27 57.47 222.98 69.56 o -4 8 -27 996.30 954.18 260.45 o -3 8 -27 3313.65 2703.29 324.04 o -2 8 -27 886.12 625.98 116.92 o -1 8 -27 469.91 303.01 149.95 o 0 8 -27 19.84 177.03 70.13 o -7 9 -27 1782.32 1539.10 215.00 o -6 9 -27 880.39 879.25 360.94 o -5 9 -27 6.91 253.33 61.99 o -4 9 -27 1313.49 972.63 200.38 o -3 9 -27 778.88 460.38 103.96 o -2 9 -27 1515.94 987.69 265.20 o -2 3 -26 6550.17 7145.83 880.93 o -1 3 -26 1395.27 1119.08 188.35 o 0 3 -26 447.24 360.02 158.54 o -3 4 -26 1036.92 1295.62 258.50 o -2 4 -26 1100.94 1376.87 141.36 o -1 4 -26 2000.28 1887.99 171.42 o 0 4 -26 5146.11 5173.11 615.91 o -4 5 -26 967.58 1186.83 134.69 o -3 5 -26 1419.21 1349.81 166.11 o -2 5 -26 350.79 384.11 74.12 o -1 5 -26 112.24 185.03 72.91 o 0 5 -26 1833.20 2014.89 298.39 o -5 6 -26 43.42 204.95 77.00 o -4 6 -26 91.68 486.57 276.46 o -3 6 -26 1071.70 1248.09 234.85 o -2 6 -26 1955.91 1910.98 179.36 o -1 6 -26 2213.18 1975.93 158.68 o 0 6 -26 1371.50 1238.72 164.59 o -6 7 -26 985.92 1097.30 201.57 o -5 7 -26 2211.42 2328.36 279.50 o -4 7 -26 2376.15 2291.74 253.81 o -3 7 -26 742.31 831.69 118.17 o -2 7 -26 1948.74 2143.90 319.77 o -1 7 -26 614.29 329.91 89.01 o 0 7 -26 1276.17 1393.02 257.57 o -7 8 -26 566.99 408.28 120.08 o -6 8 -26 4948.70 4827.88 610.70 o -5 8 -26 338.68 305.28 77.69 o -4 8 -26 3204.59 3044.42 271.43 o -3 8 -26 215.94 232.50 105.16 o -2 8 -26 650.31 543.59 142.85 o -1 8 -26 4325.48 3526.33 467.86 o 0 8 -26 325.04 392.11 86.32 o -8 9 -26 3044.41 2684.30 385.51 o -7 9 -26 865.22 425.04 221.40 o -6 9 -26 1741.39 1349.98 206.59 o -5 9 -26 1664.48 1280.54 238.50 o -4 9 -26 451.03 352.81 129.08 o -3 9 -26 880.31 610.48 86.59 o -2 9 -26 191.24 241.35 73.39 o -1 9 -26 1992.53 1587.57 299.64 o -7 10 -26 3899.21 3115.99 381.20 o -6 10 -26 13.50 186.48 58.28 o -5 10 -26 1525.92 1405.10 229.76 o -4 10 -26 2633.38 2023.21 309.86 o -3 10 -26 283.54 265.36 107.91 o 0 2 -25 891.95 944.19 214.77 o -2 3 -25 5687.60 5826.00 649.76 o -1 3 -25 3156.11 3606.35 330.78 o 0 3 -25 2106.86 2839.90 297.18 o -3 4 -25 3264.45 2695.81 307.06 o -2 4 -25 4239.72 4590.79 354.46 o -1 4 -25 2217.83 2173.39 191.55 o 0 4 -25 693.50 629.72 184.14 o -4 5 -25 1935.50 1513.25 184.19 o -3 5 -25 11236.28 10960.44 771.28 o -2 5 -25 2965.26 3184.68 230.24 o -1 5 -25 2071.78 1798.49 183.15 o 0 5 -25 1939.57 1598.32 130.75 o -5 6 -25 3378.91 3055.14 359.87 o -4 6 -25 1664.40 1653.40 192.52 o -3 6 -25 3527.09 3842.43 305.77 o -2 6 -25 6108.17 5173.48 436.06 o -1 6 -25 5822.51 5479.99 646.83 o 0 6 -25 3138.24 2449.61 236.10 o -6 7 -25 1044.21 1248.37 241.41 o -5 7 -25 1655.09 1672.10 215.18 o -4 7 -25 660.00 624.54 111.24 o -3 7 -25 1088.93 1005.96 136.39 o -2 7 -25 7231.63 8717.92 1053.28 o -1 7 -25 1211.57 997.89 150.16 o 0 7 -25 57.10 114.12 122.94 o -7 8 -25 1191.51 1129.67 261.11 o -6 8 -25 672.15 955.70 107.19 o -5 8 -25 3220.66 3238.49 391.12 o -4 8 -25 1166.16 959.83 114.49 o -3 8 -25 784.10 1091.79 120.97 o -2 8 -25 1709.58 1475.75 164.87 o -1 8 -25 59.84 213.33 78.83 o 0 8 -25 421.22 311.99 89.75 o -8 9 -25 255.78 257.98 101.79 o -7 9 -25 44.03 155.51 77.65 o -6 9 -25 1553.77 1417.42 296.17 o -5 9 -25 487.49 279.23 90.28 o -4 9 -25 196.73 270.77 77.16 o -3 9 -25 3538.00 3429.83 604.73 o -2 9 -25 857.84 687.06 98.82 o -1 9 -25 86.80 239.12 81.76 o 0 9 -25 1023.06 858.49 121.29 o -9 10 -25 37.84 105.73 106.54 o -8 10 -25 441.19 539.12 226.09 o -7 10 -25 200.08 117.23 78.40 o -6 10 -25 598.90 605.80 100.11 o -5 10 -25 1486.44 1362.94 186.25 o -4 10 -25 2762.08 2277.63 279.67 o -3 10 -25 2498.84 2153.21 265.58 o -2 10 -25 1897.93 1769.65 237.34 o -1 10 -25 1383.33 968.81 162.03 o -6 11 -25 3002.93 2599.49 316.49 o -5 11 -25 1976.87 1896.24 469.36 o -1 2 -24 5284.71 5792.42 641.95 o 0 2 -24 701.71 937.16 181.18 o -2 3 -24 109.72 374.08 160.88 o -1 3 -24 4173.39 4543.28 421.07 o 0 3 -24 7217.02 7330.27 461.01 o -3 4 -24 4165.63 4327.55 349.98 o -2 4 -24 638.21 842.61 108.04 o -1 4 -24 389.42 395.85 57.58 o 0 4 -24 3330.02 2956.98 252.68 o -4 5 -24 2537.06 2590.47 196.69 o -3 5 -24 550.56 577.99 78.86 o -2 5 -24 272.00 363.24 110.84 o -1 5 -24 2341.41 1939.17 184.31 o 0 5 -24 1946.28 2246.44 153.44 o -5 6 -24 622.52 610.15 102.58 o -4 6 -24 275.59 413.35 79.02 o -3 6 -24 1150.35 1010.02 122.76 o -2 6 -24 557.12 485.00 158.49 o -1 6 -24 452.38 326.85 62.11 o 0 6 -24 733.00 628.95 144.96 o -6 7 -24 2005.01 1667.37 132.23 o -5 7 -24 593.01 576.19 125.23 o -4 7 -24 2633.03 2817.97 323.66 o -3 7 -24 2999.58 3022.94 307.55 o -2 7 -24 1899.90 1820.27 210.27 o -1 7 -24 4702.35 4513.44 315.80 o 0 7 -24 1276.73 1455.27 168.25 o -7 8 -24 2584.12 2296.09 247.98 o -6 8 -24 653.06 725.79 205.13 o -5 8 -24 8343.86 8181.54 619.88 o -4 8 -24 1125.49 1037.54 117.29 o -3 8 -24 190.88 337.29 83.46 o -2 8 -24 84.06 332.08 96.13 o -1 8 -24 843.77 942.25 119.82 o 0 8 -24 7999.19 7269.29 679.05 o -8 9 -24 946.54 725.16 101.88 o -7 9 -24 5263.53 4840.21 450.05 o -6 9 -24 42.78 209.20 70.96 o -5 9 -24 1186.54 1016.99 158.61 o -4 9 -24 812.34 664.27 93.37 o -3 9 -24 247.80 386.57 73.54 o -2 9 -24 123.06 221.76 56.85 o -1 9 -24 2862.42 2565.40 282.89 o 0 9 -24 2634.70 2627.02 324.56 o -9 10 -24 2509.57 1965.72 315.78 o -8 10 -24 1029.95 1107.22 352.61 o -7 10 -24 607.65 606.80 108.60 o -6 10 -24 2589.29 2717.53 380.25 o -5 10 -24 86.79 117.79 62.00 o -4 10 -24 141.18 161.17 90.45 o -3 10 -24 2002.83 1281.13 211.05 o -2 10 -24 1478.92 1452.89 234.03 o -1 10 -24 176.00 386.22 104.80 o 0 10 -24 4315.28 4839.27 826.96 o -8 11 -24 9989.56 7875.12 1037.46 o -7 11 -24 1130.59 1347.89 128.24 o -6 11 -24 253.04 290.33 124.85 o -5 11 -24 1649.63 1329.59 341.00 o -4 11 -24 3201.09 3573.55 545.01 o -3 11 -24 94.41 151.69 72.42 o -1 2 -23 2204.74 2394.44 295.20 o 0 2 -23 2190.91 2553.66 231.85 o -2 3 -23 9345.28 10805.76 776.41 o -1 3 -23 2196.21 2669.13 223.73 o 0 3 -23 6178.09 6690.22 852.34 o -3 4 -23 2376.03 2873.72 266.13 o -2 4 -23 7508.93 8455.13 553.61 o -1 4 -23 2758.13 2937.61 238.65 o 0 4 -23 895.94 750.31 116.39 o -4 5 -23 2862.09 2801.10 182.54 o -3 5 -23 8400.16 8647.54 866.18 o -2 5 -23 5293.76 5453.75 491.36 o -1 5 -23 1498.32 1391.19 165.40 o 0 5 -23 1024.03 1194.49 137.52 o -5 6 -23 5846.43 5436.12 375.01 o -4 6 -23 3679.41 3145.37 189.12 o -3 6 -23 5134.96 4793.03 350.23 o -2 6 -23 4458.20 4453.83 302.04 o -1 6 -23 10952.62 11288.65 595.32 o 0 6 -23 3836.35 3570.46 233.45 o -6 7 -23 1484.69 1397.14 163.64 o -5 7 -23 2589.38 2191.38 202.45 o -4 7 -23 64.79 227.34 83.13 o -3 7 -23 2288.79 2533.39 202.68 o -2 7 -23 10492.46 11258.25 638.04 o -1 7 -23 251.00 376.17 68.64 o 0 7 -23 790.83 595.33 134.70 o -7 8 -23 393.84 307.63 82.53 o -6 8 -23 1417.10 1483.94 149.80 o -5 8 -23 6895.47 7273.68 616.61 o -4 8 -23 1944.51 1993.92 206.86 o -3 8 -23 675.84 616.99 126.09 o -2 8 -23 3189.33 2954.33 262.78 o -1 8 -23 46.47 151.70 52.79 o 0 8 -23 1163.50 1178.47 138.24 o -8 9 -23 619.87 651.89 148.05 o -7 9 -23 63.39 127.08 129.52 o -6 9 -23 511.70 380.35 119.29 o -5 9 -23 459.52 256.01 92.48 o -4 9 -23 773.87 764.82 233.53 o -3 9 -23 4052.84 3763.29 275.70 o -2 9 -23 769.01 586.31 116.50 o -1 9 -23 180.98 130.79 65.38 o 0 9 -23 1115.96 875.79 126.42 o -9 10 -23 466.64 340.34 82.47 o -8 10 -23 55.22 341.96 111.51 o -7 10 -23 19.49 224.79 72.24 o -6 10 -23 1303.99 1213.86 172.46 o -5 10 -23 870.01 1069.03 123.91 o -4 10 -23 6110.91 5421.92 496.74 o -3 10 -23 3016.49 3031.30 399.91 o -2 10 -23 1894.73 1869.92 214.29 o -1 10 -23 2051.77 1968.09 232.93 o 0 10 -23 1889.08 1992.68 218.74 o -10 11 -23 311.78 246.06 77.48 o -9 11 -23 637.60 436.60 127.90 o -8 11 -23 1212.37 1089.64 253.79 o -7 11 -23 672.77 679.62 149.33 o -6 11 -23 1808.82 1531.87 209.57 o -5 11 -23 3932.66 3728.25 445.21 o -4 11 -23 10.64 136.70 112.85 o -3 11 -23 2381.32 2684.91 356.73 o -2 11 -23 2484.16 2140.10 311.88 o -1 11 -23 1201.86 1016.08 445.15 o -7 12 -23 2416.21 2449.71 325.85 o -6 12 -23 78.64 290.80 84.13 o -5 12 -23 1257.72 973.19 183.06 o -1 2 -22 234.93 356.64 92.22 o 0 2 -22 886.19 1290.52 179.86 o -2 3 -22 8250.97 8267.36 620.41 o -1 3 -22 2715.74 3022.04 242.45 o 0 3 -22 292.36 310.16 73.60 o -3 4 -22 4335.69 4670.46 266.87 o -2 4 -22 5471.61 5779.31 422.66 o -1 4 -22 1375.41 1750.67 210.83 o 0 4 -22 3063.96 3349.76 199.37 o -4 5 -22 1578.46 1781.73 123.96 o -3 5 -22 1905.14 2145.89 177.20 o -2 5 -22 1084.01 1325.39 147.78 o -1 5 -22 916.03 994.01 92.85 o 0 5 -22 2469.15 2617.77 206.07 o -5 6 -22 299.25 446.58 105.21 o -4 6 -22 166.25 190.01 63.52 o -3 6 -22 2788.90 2837.42 219.36 o -2 6 -22 1183.61 1241.81 126.99 o -1 6 -22 5888.68 6187.74 383.83 o 0 6 -22 1340.54 1546.00 121.52 o -6 7 -22 1623.77 1577.64 126.51 o -5 7 -22 5374.07 4620.31 324.45 o -4 7 -22 2002.95 2124.55 234.67 o -3 7 -22 38.34 251.35 66.83 o -2 7 -22 3415.40 3470.44 227.75 o -1 7 -22 1711.97 1864.89 157.66 o 0 7 -22 1123.29 1329.31 220.29 o -7 8 -22 3015.71 2871.03 260.61 o -6 8 -22 7340.15 6981.29 438.54 o -5 8 -22 1235.94 1314.92 224.14 o -4 8 -22 2370.58 2496.87 192.72 o -3 8 -22 179.53 256.99 141.54 o -2 8 -22 602.82 843.26 118.55 o -1 8 -22 2550.39 2824.22 326.22 o 0 8 -22 295.81 322.63 111.37 o -8 9 -22 5460.02 5451.41 907.37 o -7 9 -22 1534.78 1541.79 226.46 o -6 9 -22 3916.27 3642.44 342.00 o -5 9 -22 3372.90 4208.79 232.61 o -4 9 -22 916.08 913.83 134.43 o -3 9 -22 875.98 1206.48 211.48 o -2 9 -22 1031.49 1197.18 178.44 o -1 9 -22 2891.47 3205.74 301.95 o 0 9 -22 6540.54 6269.95 615.22 o -9 10 -22 3666.91 3377.63 372.52 o -8 10 -22 2489.33 2422.18 226.08 o -7 10 -22 3916.73 3622.88 377.94 o -6 10 -22 119.65 187.83 118.08 o -5 10 -22 1652.68 1612.95 191.50 o -4 10 -22 2031.82 1648.54 212.88 o -3 10 -22 276.46 365.90 84.67 o -2 10 -22 925.82 1232.28 138.65 o -1 10 -22 2220.46 2055.63 298.97 o 0 10 -22 37.67 314.95 74.99 o -10 11 -22 1632.29 1586.33 323.93 o -9 11 -22 2557.28 2162.53 390.25 o -8 11 -22 33.15 136.84 99.99 o -7 11 -22 4626.78 5448.61 626.73 o -6 11 -22 107.42 238.07 55.40 o -5 11 -22 248.10 463.24 111.25 o -4 11 -22 201.91 235.60 74.54 o -3 11 -22 2083.56 2087.39 193.77 o -2 11 -22 70.25 275.52 63.42 o -1 11 -22 132.06 93.08 65.28 o 0 11 -22 110.13 147.14 62.00 o -9 12 -22 4658.43 3855.04 511.96 o -8 12 -22 4410.62 3777.09 465.97 o -7 12 -22 513.41 280.95 85.74 o -6 12 -22 954.49 929.51 205.53 o -5 12 -22 2442.32 1903.81 250.66 o -4 12 -22 362.55 410.92 171.96 o -3 12 -22 807.39 911.37 156.94 o 0 1 -21 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