data_2240447 _cell_angle_alpha 90.000 _cell_angle_beta 100.816 _cell_angle_gamma 90.000 _cell_length_a 7.1059 _cell_length_b 13.6075 _cell_length_c 14.2631 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7275 _[local]_cod_data_source_file wm5125Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' KS-ST-ZBY-LT4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.65 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 131.39 100.05 10.93 o 3 0 0 440.02 506.72 21.01 o 4 0 0 37.80 34.49 13.98 o 5 0 0 8560.92 8483.52 167.70 o 6 0 0 1417.21 1346.23 75.19 o 7 0 0 4079.80 3893.48 139.86 o 8 0 0 449.97 467.97 54.92 o 2 1 0 9587.20 9290.57 144.89 o 3 1 0 1178.79 1217.65 20.40 o 4 1 0 15431.43 14777.72 172.88 o 5 1 0 1758.89 1685.62 53.35 o 6 1 0 3693.62 3617.91 44.43 o 7 1 0 457.17 424.70 33.48 o 8 1 0 254.42 235.49 40.05 o 2 2 0 1758.65 1870.42 24.59 o 3 2 0 3561.72 3374.45 27.60 o 4 2 0 4727.05 4564.13 43.35 o 5 2 0 165.65 149.16 8.35 o 6 2 0 524.05 545.63 34.15 o 7 2 0 4809.62 4746.39 155.17 o 8 2 0 57.47 47.49 23.48 o 1 3 0 8985.28 8612.68 94.17 o 2 3 0 3479.59 3472.20 48.02 o 3 3 0 5664.23 5508.80 69.23 o 4 3 0 1277.08 1278.47 94.11 o 5 3 0 1137.06 1151.74 65.49 o 6 3 0 2023.77 2003.25 92.25 o 7 3 0 767.65 773.06 64.14 o 8 3 0 2663.10 2700.58 128.98 o 1 4 0 7641.33 8052.11 101.22 o 2 4 0 541.63 569.24 16.09 o 3 4 0 18529.22 17996.59 202.13 o 4 4 0 15735.98 15697.87 465.19 o 5 4 0 2225.68 2184.78 59.41 o 6 4 0 40.47 46.94 12.07 o 7 4 0 1380.50 1343.11 83.93 o 8 4 0 249.25 254.95 42.23 o 1 5 0 1415.97 1471.30 48.59 o 2 5 0 1536.99 1470.75 28.25 o 3 5 0 6763.13 6974.21 103.37 o 4 5 0 256.62 268.59 20.45 o 5 5 0 626.49 616.64 34.28 o 6 5 0 606.94 645.88 67.56 o 7 5 0 1330.12 1337.62 57.13 o 8 5 0 2628.33 2667.74 128.41 o 1 6 0 7.23 21.67 10.86 o 2 6 0 2514.96 2712.49 139.89 o 3 6 0 5004.18 4909.70 90.03 o 4 6 0 3675.11 3688.58 75.02 o 5 6 0 1479.93 1584.14 97.56 o 6 6 0 511.73 539.66 42.14 o 7 6 0 164.27 193.38 23.57 o 8 6 0 222.12 189.96 37.23 o 1 7 0 5560.26 5521.21 109.93 o 2 7 0 594.64 564.44 27.04 o 3 7 0 13.31 13.79 3.93 o 4 7 0 1692.36 1676.78 46.06 o 5 7 0 13.93 9.58 9.69 o 6 7 0 1.64 3.06 10.78 o 7 7 0 177.47 197.22 24.42 o 8 7 0 9.74 20.11 21.35 o 0 8 0 6603.14 6144.60 74.65 o 1 8 0 4876.73 4867.67 120.86 o 2 8 0 484.18 526.91 27.62 o 3 8 0 7.82 7.90 8.70 o 4 8 0 2534.63 2556.23 57.64 o 5 8 0 990.08 1015.31 45.86 o 6 8 0 256.41 275.92 26.74 o 7 8 0 237.44 231.80 41.32 o 8 8 0 429.99 418.14 55.65 o 1 9 0 488.48 528.53 28.89 o 2 9 0 6.67 16.50 13.97 o 3 9 0 976.88 1018.28 57.25 o 4 9 0 1244.07 1300.70 69.57 o 5 9 0 142.37 179.82 21.90 o 6 9 0 268.39 281.89 28.60 o 7 9 0 337.26 354.60 33.07 o 0 10 0 2241.28 2371.21 48.39 o 1 10 0 2878.48 2924.98 107.32 o 2 10 0 546.63 534.63 30.87 o 3 10 0 1741.86 1726.24 67.22 o 4 10 0 1404.92 1401.24 54.08 o 5 10 0 758.67 770.60 43.03 o 6 10 0 351.41 366.94 32.27 o 7 10 0 1.11 4.03 10.72 o 1 11 0 659.80 691.71 38.26 o 2 11 0 797.03 807.15 45.20 o 3 11 0 33.41 16.52 14.13 o 4 11 0 112.14 124.85 20.84 o 5 11 0 247.97 292.84 37.55 o 6 11 0 34.01 36.20 13.62 o 7 11 0 18.81 -4.53 12.25 o 0 12 0 4213.17 4219.13 64.56 o 1 12 0 821.52 894.81 42.49 o 2 12 0 32.68 60.05 15.34 o 3 12 0 32.28 21.74 25.79 o 4 12 0 42.93 60.82 15.47 o 5 12 0 737.72 770.85 46.29 o 6 12 0 166.13 177.72 25.70 o 1 13 0 2441.58 2493.34 140.99 o 2 13 0 34.06 32.35 13.50 o 3 13 0 11.88 -0.41 11.19 o 4 13 0 2184.03 2330.06 192.20 o 5 13 0 48.86 55.34 20.45 o 6 13 0 135.36 136.78 23.50 o 0 14 0 8894.72 8720.40 310.55 o 1 14 0 1663.99 1748.41 101.52 o 2 14 0 635.51 626.66 40.62 o 3 14 0 17.05 16.73 12.50 o 4 14 0 128.40 140.06 22.81 o 5 14 0 597.89 576.18 43.32 o 6 14 0 761.87 822.66 75.53 o 1 15 0 136.83 143.31 27.70 o 2 15 0 52.69 64.20 16.84 o 3 15 0 889.99 815.14 49.46 o 4 15 0 1152.27 1204.66 82.42 o 5 15 0 835.64 863.11 76.97 o 0 16 0 478.59 433.35 48.05 o 1 16 0 51.18 59.69 13.60 o 2 16 0 151.27 191.18 26.25 o 3 16 0 383.98 391.17 38.79 o 1 17 0 334.13 314.48 47.35 o -9 1 1 26.75 39.23 24.53 o -8 1 1 38.45 22.49 18.57 o -7 1 1 445.93 423.26 33.43 o -6 1 1 806.57 726.87 39.06 o -5 1 1 6.06 20.94 11.55 o -4 1 1 89.29 96.94 7.78 o -3 1 1 379.25 383.82 9.87 o -2 1 1 11771.51 11829.07 183.82 o 2 1 1 4430.57 4687.99 46.42 o 3 1 1 1462.54 1481.32 24.21 o 4 1 1 637.54 689.61 31.43 o 5 1 1 130.69 125.65 16.42 o 6 1 1 22.80 24.81 5.50 o 7 1 1 366.83 374.72 32.71 o 8 1 1 7.08 -0.55 12.14 o -9 2 1 8.49 -8.04 18.34 o -8 2 1 234.44 238.60 39.20 o -7 2 1 280.28 286.44 38.92 o -6 2 1 7.13 12.06 15.25 o -5 2 1 1067.31 1107.24 39.28 o -4 2 1 1.92 5.26 3.65 o -3 2 1 6564.85 6559.46 49.96 o -2 2 1 5822.37 5936.41 64.71 o 1 2 1 5560.31 5492.38 60.81 o 2 2 1 15704.26 15707.71 88.94 o 3 2 1 6334.11 6455.84 49.27 o 4 2 1 270.76 307.42 12.17 o 5 2 1 1403.63 1416.80 37.12 o 6 2 1 435.80 447.16 32.07 o 7 2 1 536.50 577.16 57.00 o 8 2 1 133.40 128.32 33.24 o -8 3 1 18.00 36.32 19.83 o -7 3 1 1441.46 1340.54 81.49 o -6 3 1 499.21 506.93 45.84 o -5 3 1 59.31 50.25 10.42 o -4 3 1 7.22 10.01 7.39 o -3 3 1 162.30 180.78 10.33 o -2 3 1 12343.98 12533.03 118.57 o 0 3 1 195.78 206.38 12.37 o 1 3 1 41.70 77.93 19.38 o 2 3 1 2011.26 1988.60 26.02 o 3 3 1 264.28 248.26 11.97 o 4 3 1 784.60 793.33 21.29 o 5 3 1 605.28 632.76 19.87 o 6 3 1 100.82 99.62 25.14 o 7 3 1 100.51 92.59 27.35 o 8 3 1 1.07 25.55 23.13 o -8 4 1 423.12 402.67 51.22 o -7 4 1 211.93 205.29 34.90 o -6 4 1 1439.09 1528.52 53.32 o -5 4 1 10.02 0.88 7.61 o -4 4 1 1820.11 1973.65 57.84 o -3 4 1 1235.89 1156.34 18.81 o -2 4 1 4134.35 4298.41 58.37 o -1 4 1 2286.33 2447.98 53.77 o 0 4 1 856.08 912.40 21.92 o 1 4 1 1705.10 1612.80 18.78 o 2 4 1 2168.06 2341.44 44.19 o 3 4 1 339.51 315.63 19.80 o 4 4 1 1192.72 1205.44 54.79 o 5 4 1 3436.50 3619.01 154.22 o 6 4 1 878.10 915.79 44.63 o 7 4 1 8.45 1.83 15.45 o 8 4 1 625.11 657.22 66.53 o -8 5 1 773.02 805.62 71.23 o -7 5 1 100.42 107.97 17.47 o -6 5 1 544.67 550.77 32.97 o -5 5 1 5133.88 5323.99 243.29 o -4 5 1 170.88 173.17 16.40 o -3 5 1 510.53 537.44 16.59 o -2 5 1 4274.29 4451.79 44.87 o -1 5 1 173.77 166.88 17.18 o 0 5 1 6.03 15.70 5.68 o 1 5 1 247.85 287.94 23.36 o 2 5 1 7889.38 7504.58 173.74 o 3 5 1 4098.94 4251.71 58.22 o 4 5 1 8.99 8.69 8.29 o 5 5 1 4076.85 4202.63 213.89 o 6 5 1 448.73 447.87 31.81 o 7 5 1 30.15 20.23 10.18 o 8 5 1 734.09 757.39 71.40 o -8 6 1 974.57 919.62 76.54 o -7 6 1 479.23 562.70 40.34 o -6 6 1 3172.69 3297.22 105.74 o -5 6 1 38.02 47.18 11.95 o -4 6 1 3962.23 4120.55 167.23 o -3 6 1 253.31 305.83 10.82 o -2 6 1 1253.24 1371.88 55.73 o -1 6 1 452.33 410.92 27.76 o 0 6 1 1069.66 1106.09 27.94 o 1 6 1 23784.09 23445.42 214.09 o 2 6 1 1174.92 1096.99 27.85 o 3 6 1 2906.58 2960.84 50.30 o 4 6 1 538.89 552.49 30.59 o 5 6 1 2121.64 2127.58 64.04 o 6 6 1 6410.12 6554.83 233.04 o 7 6 1 2100.16 2171.17 83.15 o 8 6 1 54.06 61.72 24.92 o -8 7 1 2549.60 2347.28 122.80 o -7 7 1 435.96 449.68 34.27 o -6 7 1 2572.57 2560.90 145.29 o -5 7 1 6301.17 6418.40 119.27 o -4 7 1 972.70 946.15 21.65 o -3 7 1 639.69 602.58 20.27 o -2 7 1 461.47 520.95 43.57 o -1 7 1 419.37 420.01 30.01 o 0 7 1 817.99 950.49 27.93 o 1 7 1 199.69 233.40 25.37 o 2 7 1 16382.73 16130.77 599.87 o 3 7 1 3947.82 4065.78 134.57 o 4 7 1 56.20 59.35 8.32 o 5 7 1 2760.39 2893.66 76.89 o 6 7 1 1914.92 2024.81 69.58 o 7 7 1 131.19 145.74 22.47 o 8 7 1 88.11 113.33 32.87 o -8 8 1 310.88 355.43 51.43 o -7 8 1 78.33 85.15 16.59 o -6 8 1 3086.90 3364.92 113.81 o -5 8 1 556.67 568.09 33.91 o -4 8 1 4020.86 4109.63 62.78 o -3 8 1 962.07 1016.05 73.71 o -2 8 1 2272.55 2285.29 130.01 o -1 8 1 3920.76 3680.49 94.12 o 0 8 1 3543.58 3657.64 56.85 o 1 8 1 5831.37 5643.09 260.39 o 2 8 1 954.57 1004.84 38.43 o 3 8 1 1110.01 1091.72 42.68 o 4 8 1 1074.12 1093.74 49.25 o 5 8 1 759.43 792.04 48.80 o 6 8 1 2308.71 2422.33 77.92 o 7 8 1 1638.36 1648.04 69.22 o -7 9 1 13.77 12.95 19.10 o -6 9 1 176.85 192.93 23.33 o -5 9 1 4919.79 4978.66 199.79 o -4 9 1 626.47 666.25 37.82 o -3 9 1 1121.53 1145.69 59.38 o -2 9 1 4108.91 4018.18 248.81 o -1 9 1 8991.71 8622.84 95.86 o 0 9 1 62.62 72.70 9.11 o 1 9 1 2222.80 2281.98 70.81 o 2 9 1 9157.25 9397.23 517.78 o 3 9 1 100.96 102.87 16.22 o 4 9 1 1.96 10.21 13.44 o 5 9 1 1284.02 1365.91 56.04 o 6 9 1 1071.42 1137.14 103.42 o 7 9 1 98.92 99.59 19.63 o -7 10 1 79.50 90.21 29.65 o -6 10 1 1289.67 1307.83 66.30 o -5 10 1 174.81 184.62 21.76 o -4 10 1 702.97 698.94 38.03 o -3 10 1 4735.53 4756.35 185.97 o -2 10 1 7782.29 7799.73 317.47 o -1 10 1 4856.39 4789.34 73.94 o 0 10 1 2479.90 2516.16 49.61 o 1 10 1 829.62 845.99 75.13 o 2 10 1 161.44 156.66 18.51 o 3 10 1 3413.20 3573.61 181.20 o 4 10 1 1309.47 1371.05 54.62 o 5 10 1 738.33 781.42 44.27 o 6 10 1 69.28 46.12 17.50 o 7 10 1 11.84 31.68 14.30 o -7 11 1 232.00 186.20 37.73 o -6 11 1 695.91 723.99 45.49 o -5 11 1 1096.80 1149.39 52.95 o -4 11 1 450.23 471.50 32.39 o -3 11 1 51.11 41.79 11.80 o -2 11 1 5537.17 5430.22 282.37 o -1 11 1 9642.08 9131.71 105.79 o 0 11 1 321.07 303.47 13.61 o 1 11 1 536.76 573.60 33.94 o 2 11 1 3769.89 3774.39 171.55 o 3 11 1 573.52 617.51 36.63 o 4 11 1 22.01 17.73 10.75 o 5 11 1 611.69 575.10 39.34 o 6 11 1 1009.60 1075.37 57.06 o 7 11 1 54.98 77.09 26.83 o -6 12 1 676.38 775.84 48.26 o -5 12 1 366.47 357.57 31.28 o -4 12 1 1378.14 1377.72 57.66 o -3 12 1 3297.01 3332.96 104.48 o -2 12 1 1338.12 1315.93 42.23 o -1 12 1 49.70 76.88 13.34 o 0 12 1 1053.45 1066.59 34.48 o 1 12 1 1691.64 1722.55 143.15 o 2 12 1 1501.45 1407.14 55.90 o 3 12 1 1582.65 1730.35 66.67 o 4 12 1 1934.18 1984.91 71.10 o 5 12 1 1326.73 1340.17 84.85 o 6 12 1 30.29 11.63 12.89 o 7 12 1 100.81 86.81 27.08 o -6 13 1 126.13 147.42 29.44 o -5 13 1 1072.88 1093.68 56.14 o -4 13 1 26.92 23.38 13.06 o -3 13 1 34.67 52.25 16.23 o -2 13 1 3457.43 3323.59 78.50 o -1 13 1 721.99 835.95 90.77 o 0 13 1 66.55 107.91 19.37 o 1 13 1 305.39 289.00 34.21 o 2 13 1 2330.93 2259.69 73.96 o 3 13 1 673.62 677.57 41.67 o 4 13 1 17.41 22.26 11.36 o 5 13 1 1915.84 1942.62 80.32 o 6 13 1 381.14 349.35 50.28 o -6 14 1 539.62 551.17 44.26 o -5 14 1 214.76 282.31 25.76 o -4 14 1 535.77 543.69 32.04 o -3 14 1 9.27 10.32 8.99 o -2 14 1 27.60 51.49 21.51 o -1 14 1 71.60 61.82 16.33 o 0 14 1 322.28 326.38 52.92 o 1 14 1 2605.11 2527.14 94.60 o 2 14 1 38.80 38.00 14.31 o 3 14 1 284.35 281.00 29.57 o 4 14 1 1386.50 1351.24 98.14 o 5 14 1 313.92 284.71 31.86 o -5 15 1 1320.00 1204.83 120.97 o -4 15 1 185.92 194.89 25.85 o -3 15 1 3.14 2.78 11.16 o -2 15 1 30.80 30.12 13.61 o -1 15 1 50.68 41.04 12.33 o 0 15 1 1.50 7.67 11.55 o 1 15 1 1.66 -3.97 10.02 o 2 15 1 1201.20 1176.65 58.66 o 3 15 1 1774.92 1803.28 73.68 o 4 15 1 0.80 16.92 15.21 o -3 16 1 78.71 87.94 20.32 o -2 16 1 8.27 24.58 13.91 o -1 16 1 380.37 383.11 28.71 o 0 16 1 384.30 416.65 26.03 o 1 16 1 663.04 736.37 48.21 o 2 16 1 298.48 267.97 30.40 o 3 16 1 44.20 48.23 15.45 o -2 17 1 18.11 25.96 20.18 o -1 17 1 25.20 21.92 11.58 o 0 17 1 0.08 9.18 9.56 o -8 0 2 61.43 64.43 23.73 o -7 0 2 2626.00 2585.12 109.64 o -6 0 2 5288.26 5126.83 139.00 o -5 0 2 4955.95 4693.52 73.65 o -4 0 2 1326.89 1287.84 33.63 o -3 0 2 20349.65 19197.46 93.15 o -2 0 2 181.31 245.16 11.62 o -1 0 2 15.42 32.10 4.00 o 2 0 2 15.83 13.48 5.25 o 3 0 2 2499.86 2559.62 75.55 o 4 0 2 3933.13 3691.28 104.05 o 5 0 2 1126.03 1177.27 67.00 o 6 0 2 1184.30 1222.55 73.99 o 7 0 2 1691.59 1762.96 97.84 o 8 0 2 1260.84 1277.81 92.04 o -9 1 2 50.83 93.65 30.62 o -8 1 2 180.24 177.68 33.83 o -7 1 2 4388.11 4239.15 139.97 o -6 1 2 4.21 -1.54 9.14 o -5 1 2 1701.19 1740.28 31.86 o -4 1 2 7359.71 6910.99 58.04 o -3 1 2 40.38 53.10 3.91 o -2 1 2 22740.79 21660.72 75.53 o -1 1 2 38277.88 32472.56 108.46 o 2 1 2 3991.49 4211.08 60.42 o 3 1 2 4535.90 4564.88 57.93 o 4 1 2 307.89 321.23 23.10 o 5 1 2 3057.72 2927.51 73.42 o 6 1 2 3350.07 3298.46 56.34 o 7 1 2 3808.62 3769.95 100.81 o 8 1 2 71.78 63.09 18.18 o -9 2 2 131.87 86.00 27.14 o -8 2 2 157.87 175.01 33.29 o -7 2 2 1146.96 1164.43 74.55 o -6 2 2 4562.52 4413.98 129.48 o -5 2 2 335.34 345.15 33.07 o -4 2 2 300.20 304.59 13.60 o -3 2 2 19051.79 18967.33 129.25 o -2 2 2 370.61 313.69 9.92 o -1 2 2 282.41 333.69 14.05 o 1 2 2 17070.85 16349.86 144.68 o 2 2 2 1494.99 1718.78 24.88 o 3 2 2 138.36 109.24 7.96 o 4 2 2 4489.76 4276.96 72.42 o 5 2 2 642.88 624.68 27.69 o 6 2 2 726.05 707.47 25.07 o 7 2 2 2500.95 2448.08 82.49 o 8 2 2 628.06 556.75 61.46 o -9 3 2 889.68 857.10 58.97 o -8 3 2 697.51 702.69 63.15 o -7 3 2 676.67 657.76 57.00 o -6 3 2 1283.67 1206.88 68.19 o -5 3 2 923.04 975.01 46.55 o -4 3 2 5412.21 5290.23 57.36 o -3 3 2 76.13 75.82 5.63 o -2 3 2 457.23 512.38 11.67 o -1 3 2 664.24 606.88 33.86 o 0 3 2 19968.29 19391.52 80.35 o 1 3 2 5510.20 5567.37 41.18 o 2 3 2 9277.07 9272.44 88.72 o 3 3 2 19082.35 18656.12 240.95 o 4 3 2 9.12 1.98 5.86 o 5 3 2 3223.66 3228.93 58.43 o 6 3 2 394.98 399.47 44.17 o 7 3 2 7.92 -9.09 18.22 o 8 3 2 1077.96 1030.40 83.10 o -9 4 2 1238.49 1150.32 88.93 o -8 4 2 379.24 315.08 55.72 o -7 4 2 1737.97 1606.13 87.99 o -6 4 2 41.14 37.04 9.79 o -5 4 2 676.16 672.79 46.03 o -4 4 2 1103.68 1138.24 35.64 o -3 4 2 6294.79 6292.88 80.17 o -2 4 2 698.46 689.27 13.85 o -1 4 2 10870.52 11281.97 80.37 o 0 4 2 1551.90 1535.64 21.34 o 1 4 2 5694.12 5648.48 61.57 o 2 4 2 3732.71 3756.52 47.30 o 3 4 2 449.57 474.22 23.63 o 4 4 2 13918.04 13556.75 115.63 o 5 4 2 47.46 64.83 9.61 o 6 4 2 899.01 919.63 46.01 o 7 4 2 1606.84 1556.75 94.29 o 8 4 2 181.01 181.55 38.04 o -8 5 2 750.81 759.40 67.69 o -7 5 2 1409.87 1368.33 55.28 o -6 5 2 3517.83 3504.33 74.36 o -5 5 2 800.91 847.63 28.25 o -4 5 2 1546.35 1472.48 21.57 o -3 5 2 1845.89 1874.42 30.89 o -2 5 2 151.21 149.76 6.78 o -1 5 2 134.66 202.43 12.87 o 0 5 2 2563.98 2536.93 44.56 o 1 5 2 6081.78 6237.56 47.32 o 2 5 2 8859.04 8628.16 166.09 o 3 5 2 10015.27 9760.03 180.04 o 4 5 2 234.08 267.33 26.35 o 5 5 2 15.90 17.72 10.50 o 6 5 2 24.51 26.35 12.49 o 7 5 2 26.66 27.83 12.97 o 8 5 2 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