data_2019825 _cell_angle_alpha 90.000 _cell_angle_beta 95.280 _cell_angle_gamma 90.000 _cell_length_a 10.5568 _cell_length_b 4.0728 _cell_length_c 19.2565 _exptl_crystal_F_000 476.00 _reflns_d_resolution_high 0.8288 _[local]_cod_data_source_file cq2013Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' KCSB23_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.81 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 0 905.16 953.37 16.34 o 4 0 0 21.92 19.75 13.67 o 6 0 0 239.15 300.09 21.59 o 8 0 0 8611.78 8498.84 82.32 o 10 0 0 919.12 949.31 46.38 o 12 0 0 241.38 157.70 66.75 o 1 1 0 4937.51 4990.10 44.77 o 2 1 0 4340.16 4290.87 43.30 o 3 1 0 538.41 515.94 18.57 o 4 1 0 205.16 214.96 11.18 o 5 1 0 77.44 117.12 12.07 o 6 1 0 4061.21 4213.42 36.37 o 7 1 0 2844.79 2843.82 35.89 o 8 1 0 2.54 13.88 22.53 o 9 1 0 203.27 286.38 24.22 o 10 1 0 567.50 621.88 30.61 o 11 1 0 51.31 86.37 33.85 o 12 1 0 57.73 -20.50 42.64 o 1 2 0 3167.46 3315.82 34.90 o 2 2 0 324.90 329.65 20.10 o 3 2 0 790.57 871.00 38.78 o 4 2 0 3265.71 3480.51 47.17 o 5 2 0 2603.35 2665.03 49.22 o 6 2 0 32.20 109.02 39.96 o 7 2 0 1192.74 1187.93 42.56 o 8 2 0 370.03 383.60 27.59 o 9 2 0 1509.57 1403.97 89.69 o 10 2 0 222.62 215.10 28.95 o 11 2 0 0.36 8.76 36.44 o 2 3 0 205.21 289.38 35.53 o 3 3 0 649.51 761.84 50.38 o 4 3 0 0.86 6.25 27.73 o 5 3 0 174.98 143.64 29.82 o 6 3 0 498.71 605.77 38.75 o 7 3 0 40.90 15.51 48.48 o 8 3 0 188.33 264.43 49.30 o 9 3 0 1.66 15.73 57.68 o 10 3 0 4.69 66.83 89.19 o 2 4 0 79.05 129.39 41.27 o 3 4 0 47.27 12.06 128.24 o 4 4 0 1499.86 1493.73 50.51 o 5 4 0 110.43 107.01 38.70 o 6 4 0 292.70 297.59 62.18 o 7 4 0 0.29 -38.18 76.27 o -11 0 1 1010.34 1083.27 55.48 o -9 0 1 729.52 739.57 38.72 o -7 0 1 1747.62 1664.38 44.03 o -5 0 1 807.78 677.95 29.16 o -3 0 1 4707.67 4646.10 39.64 o 3 0 1 1022.71 839.46 22.48 o 5 0 1 703.43 905.38 29.61 o 7 0 1 6014.82 5762.86 63.60 o 9 0 1 243.63 161.70 37.46 o 11 0 1 395.92 363.15 48.29 o -12 1 1 497.09 486.97 47.53 o -11 1 1 52.05 90.67 35.86 o -10 1 1 0.98 40.51 28.83 o -9 1 1 1225.90 1238.02 40.20 o -8 1 1 418.23 464.57 26.96 o -7 1 1 1329.75 1538.96 34.27 o -6 1 1 674.76 748.78 23.36 o -5 1 1 3946.05 4147.69 32.55 o -4 1 1 2672.16 2459.48 23.56 o -3 1 1 1639.37 1526.74 18.61 o -2 1 1 6139.30 6797.41 49.42 o -1 1 1 354.15 441.23 17.44 o 0 1 1 12781.57 14886.87 82.72 o 1 1 1 3938.80 4311.76 93.66 o 2 1 1 958.59 1063.05 25.40 o 3 1 1 1799.06 1751.27 30.76 o 4 1 1 4409.27 4444.35 32.26 o 5 1 1 3788.84 3739.26 30.37 o 6 1 1 3316.64 3124.71 31.92 o 7 1 1 626.16 707.19 25.76 o 8 1 1 521.78 532.21 30.47 o 9 1 1 692.39 768.20 30.84 o 10 1 1 3.72 3.08 27.23 o 11 1 1 23.21 1.48 31.77 o 12 1 1 341.01 387.44 49.26 o -11 2 1 0.28 64.18 37.06 o -10 2 1 277.32 335.80 29.96 o -9 2 1 71.72 208.43 39.67 o -8 2 1 44.56 65.43 22.91 o -7 2 1 114.00 173.91 19.80 o -6 2 1 2382.21 2384.51 45.53 o -5 2 1 734.17 802.42 32.32 o -4 2 1 93.04 86.33 20.92 o -3 2 1 80.77 97.34 18.24 o -2 2 1 2336.16 2520.31 40.09 o -1 2 1 459.84 471.36 31.54 o 0 2 1 757.71 877.50 52.32 o 1 2 1 794.16 892.02 25.77 o 2 2 1 3383.79 3415.76 56.91 o 3 2 1 313.48 326.63 23.27 o 4 2 1 370.31 459.35 25.20 o 5 2 1 115.93 148.24 25.00 o 6 2 1 2231.91 2255.28 54.91 o 7 2 1 232.12 262.49 24.47 o 8 2 1 54.54 82.35 25.22 o 9 2 1 3.17 21.96 31.08 o 10 2 1 687.21 639.02 40.16 o 11 2 1 87.20 125.35 46.03 o -10 3 1 36.03 113.73 72.54 o -9 3 1 125.81 179.60 58.85 o -8 3 1 537.69 504.10 52.48 o -7 3 1 117.24 134.68 40.34 o -6 3 1 367.37 423.14 51.18 o -5 3 1 341.92 449.48 67.75 o -4 3 1 478.49 505.81 30.61 o -3 3 1 228.38 248.70 23.26 o -2 3 1 354.20 392.86 36.18 o 0 3 1 3177.16 3339.90 97.00 o 1 3 1 886.64 968.94 59.91 o 2 3 1 573.51 599.89 30.48 o 3 3 1 38.40 74.72 28.87 o 4 3 1 437.48 452.67 33.51 o 5 3 1 198.67 192.14 41.75 o 6 3 1 5.32 -32.60 34.12 o 7 3 1 18.57 72.28 41.31 o 8 3 1 919.29 871.28 76.48 o 9 3 1 385.17 402.59 62.81 o -7 4 1 127.82 171.12 58.11 o -6 4 1 32.03 -64.42 65.14 o -5 4 1 23.39 82.02 69.76 o -4 4 1 16.10 167.11 69.83 o -3 4 1 103.87 74.46 59.02 o 2 4 1 28.16 77.55 39.31 o 3 4 1 425.49 539.85 50.35 o 4 4 1 5.38 -10.66 33.02 o 5 4 1 3.00 -31.54 39.11 o 6 4 1 179.56 140.89 65.88 o 7 4 1 48.83 -55.81 62.87 o -12 0 2 556.57 540.64 59.49 o -10 0 2 554.80 601.06 43.00 o -8 0 2 2787.93 2641.25 56.80 o -6 0 2 802.67 864.34 34.88 o -4 0 2 1960.77 1793.36 33.88 o -2 0 2 75.45 82.06 9.97 o 2 0 2 7517.58 7095.82 66.13 o 4 0 2 1838.09 1742.51 29.54 o 6 0 2 854.37 817.91 33.19 o 8 0 2 5272.20 4989.82 66.28 o 10 0 2 1800.78 1621.52 68.36 o 12 0 2 66.96 87.50 57.54 o -12 1 2 42.46 197.58 45.33 o -11 1 2 62.14 99.08 36.12 o -10 1 2 198.24 201.06 30.29 o -9 1 2 221.72 285.82 26.35 o -8 1 2 297.74 336.19 27.45 o -7 1 2 1911.71 1965.92 36.25 o -6 1 2 1783.70 1728.15 37.04 o -5 1 2 4993.46 4960.39 35.35 o -4 1 2 360.99 440.33 13.61 o -3 1 2 44.12 41.02 9.31 o -2 1 2 974.47 995.02 17.12 o -1 1 2 2341.83 2776.55 24.15 o 0 1 2 4110.94 4762.01 42.62 o 1 1 2 9596.22 11282.43 97.19 o 2 1 2 1881.77 1758.61 29.04 o 3 1 2 4531.30 4508.39 43.76 o 4 1 2 126.18 126.72 11.74 o 5 1 2 1128.04 1107.04 21.90 o 6 1 2 2115.34 2055.27 28.62 o 7 1 2 319.67 317.71 18.20 o 8 1 2 131.47 147.34 19.37 o 9 1 2 285.90 314.19 24.18 o 10 1 2 362.20 366.03 31.23 o 11 1 2 471.30 456.08 35.49 o 12 1 2 158.29 136.80 42.36 o -11 2 2 71.10 123.28 48.38 o -10 2 2 270.24 252.59 29.76 o -9 2 2 759.90 728.54 30.97 o -8 2 2 88.28 91.69 20.59 o -7 2 2 737.43 728.19 27.36 o -6 2 2 181.79 211.01 23.55 o -5 2 2 2687.65 2805.52 33.29 o -4 2 2 1580.68 1736.72 30.83 o -3 2 2 1372.42 1456.98 27.93 o -2 2 2 1104.86 1080.46 25.22 o -1 2 2 1028.29 1157.38 30.86 o 0 2 2 407.18 487.50 24.09 o 1 2 2 6784.49 7791.18 94.62 o 2 2 2 1737.03 1821.38 43.87 o 3 2 2 525.79 505.50 37.25 o 4 2 2 623.83 610.24 28.81 o 5 2 2 1090.87 1035.28 41.79 o 6 2 2 635.12 672.20 35.41 o 7 2 2 473.55 494.99 37.28 o 8 2 2 3.02 26.85 29.08 o 9 2 2 1133.72 1167.47 45.40 o 10 2 2 121.75 216.30 40.51 o 11 2 2 23.81 153.96 54.56 o -10 3 2 17.71 -76.57 76.57 o -9 3 2 614.13 577.89 69.60 o -8 3 2 162.90 162.97 44.37 o -7 3 2 26.30 86.72 32.77 o -6 3 2 564.99 618.42 41.94 o -5 3 2 19.82 24.84 25.39 o -4 3 2 0.40 -7.55 22.90 o -3 3 2 1459.11 1565.94 42.26 o -2 3 2 29.90 51.03 28.46 o 0 3 2 26.99 13.21 31.77 o 1 3 2 241.38 213.18 53.48 o 2 3 2 506.81 573.69 29.52 o 3 3 2 3.65 15.17 24.70 o 4 3 2 186.88 222.17 36.81 o 5 3 2 636.94 605.88 36.37 o 6 3 2 1.67 -35.05 35.05 o 7 3 2 842.74 801.72 49.29 o 8 3 2 52.64 155.75 51.75 o 9 3 2 12.64 12.36 73.03 o -7 4 2 10.22 7.21 60.04 o -6 4 2 17.10 61.54 62.88 o -5 4 2 28.29 -20.32 45.57 o -4 4 2 295.78 256.59 49.13 o -3 4 2 56.88 32.87 88.20 o 1 4 2 3.78 -44.91 44.91 o 2 4 2 34.38 5.59 39.55 o 3 4 2 168.60 204.12 42.49 o 4 4 2 651.64 709.28 41.38 o 5 4 2 83.15 106.16 41.61 o 6 4 2 593.60 553.77 53.58 o 7 4 2 14.76 40.94 121.29 o -11 0 3 2327.36 2434.93 84.60 o -9 0 3 740.63 687.07 39.03 o -7 0 3 225.70 260.69 26.31 o -5 0 3 2035.71 2139.09 36.95 o -3 0 3 20121.07 20478.78 117.58 o -1 0 3 2019.50 2236.70 21.21 o 1 0 3 2847.97 2748.02 49.54 o 3 0 3 221.79 181.64 17.53 o 5 0 3 2498.85 2379.09 37.26 o 7 0 3 4492.42 4189.35 56.44 o 9 0 3 6.12 -4.42 31.37 o 11 0 3 353.90 302.29 48.99 o -12 1 3 262.07 298.06 55.99 o -11 1 3 127.84 192.87 35.50 o -10 1 3 240.93 290.54 28.99 o -9 1 3 734.59 794.69 28.60 o -8 1 3 1047.06 1116.92 37.32 o -7 1 3 933.54 1028.97 33.27 o -6 1 3 1.46 16.60 15.22 o -5 1 3 1156.16 1229.61 27.17 o -4 1 3 2583.08 2348.67 28.33 o -3 1 3 1405.04 1429.27 22.00 o -2 1 3 212.69 197.83 10.74 o -1 1 3 2732.58 2813.93 24.42 o 0 1 3 90.36 92.43 15.52 o 1 1 3 14642.22 16226.32 95.64 o 2 1 3 634.92 511.73 23.80 o 3 1 3 1551.26 1409.62 33.47 o 4 1 3 4649.40 4462.28 40.69 o 5 1 3 825.64 781.29 22.62 o 6 1 3 783.20 769.21 25.23 o 7 1 3 389.09 431.89 19.81 o 8 1 3 246.50 295.73 20.61 o 9 1 3 510.48 539.69 25.57 o 10 1 3 196.71 214.86 27.38 o 11 1 3 9.96 34.85 49.45 o 12 1 3 82.69 113.89 43.93 o -11 2 3 86.47 140.41 35.94 o -10 2 3 316.21 364.84 31.50 o -9 2 3 93.02 153.28 24.98 o -8 2 3 392.03 399.64 24.66 o -7 2 3 506.80 493.17 21.93 o -6 2 3 1665.59 1665.11 35.50 o -5 2 3 274.79 291.09 15.97 o -4 2 3 680.26 629.89 24.15 o -3 2 3 351.86 395.41 16.46 o -2 2 3 2351.21 2527.96 34.72 o -1 2 3 11.44 11.75 20.16 o 0 2 3 149.32 180.97 16.93 o 1 2 3 1434.95 1621.10 32.71 o 2 2 3 2945.63 3136.04 63.36 o 3 2 3 605.35 550.36 26.54 o 4 2 3 105.07 114.04 23.44 o 5 2 3 228.19 225.46 28.06 o 6 2 3 494.33 523.13 35.47 o 7 2 3 15.15 -5.14 33.30 o 8 2 3 109.06 132.07 33.69 o 9 2 3 624.31 640.86 35.41 o 10 2 3 377.29 364.02 40.01 o 11 2 3 55.56 135.38 46.30 o -10 3 3 13.22 20.32 61.24 o -9 3 3 110.23 176.09 44.20 o -8 3 3 529.41 605.20 39.52 o -7 3 3 46.63 28.09 46.26 o -6 3 3 6.14 23.90 26.89 o -5 3 3 418.10 468.38 45.74 o -4 3 3 539.53 579.69 33.76 o -3 3 3 107.48 127.37 31.78 o -2 3 3 3.28 39.59 46.30 o -1 3 3 19.08 6.79 49.66 o 0 3 3 1248.93 1199.48 87.27 o 1 3 3 306.62 338.17 28.89 o 2 3 3 7.08 51.42 30.24 o 3 3 3 50.23 64.80 27.85 o 4 3 3 125.57 120.72 32.44 o 5 3 3 365.52 379.02 36.31 o 6 3 3 372.64 326.03 43.96 o 7 3 3 80.08 28.09 43.20 o 8 3 3 761.31 805.37 84.59 o 9 3 3 71.15 -31.63 72.20 o -7 4 3 599.09 701.30 149.63 o -6 4 3 2.44 -33.13 54.34 o -5 4 3 275.73 150.51 47.08 o -4 4 3 9.54 47.41 46.20 o -3 4 3 27.79 -46.07 46.07 o 0 4 3 15.22 33.39 42.48 o 1 4 3 764.45 795.19 60.39 o 2 4 3 45.53 25.58 31.21 o 3 4 3 377.15 364.35 34.75 o 4 4 3 9.33 66.50 37.50 o 5 4 3 1.52 11.39 82.99 o 6 4 3 60.04 114.85 70.31 o 7 4 3 72.36 60.45 95.57 o -12 0 4 845.07 798.98 77.11 o -10 0 4 30.79 39.58 37.80 o -8 0 4 4037.54 3968.87 64.06 o -6 0 4 252.22 205.61 22.15 o -4 0 4 14964.18 15393.67 97.17 o -2 0 4 171.86 157.14 13.34 o 0 0 4 672.68 505.91 19.86 o 2 0 4 149.84 169.92 20.22 o 4 0 4 9605.65 9082.77 76.06 o 6 0 4 1773.87 1760.31 39.46 o 8 0 4 2261.29 2155.30 54.12 o 10 0 4 271.45 299.06 40.04 o 12 0 4 95.97 104.78 61.00 o -12 1 4 68.90 76.60 42.38 o -11 1 4 148.18 147.56 35.43 o -10 1 4 515.19 583.87 31.62 o -9 1 4 323.54 353.93 25.62 o -8 1 4 331.66 387.62 23.37 o -7 1 4 3556.49 3480.03 39.45 o -6 1 4 3235.71 3145.35 34.14 o -5 1 4 6239.37 6455.30 44.71 o -4 1 4 54.88 61.03 11.94 o -3 1 4 224.09 307.99 13.27 o -2 1 4 2869.72 2794.24 24.19 o -1 1 4 439.04 470.67 14.58 o 0 1 4 1265.86 1312.56 27.60 o 1 1 4 14694.47 15407.01 93.84 o 2 1 4 9401.96 9582.73 74.71 o 3 1 4 7372.64 7034.12 68.72 o 4 1 4 28.88 13.01 17.63 o 5 1 4 217.17 244.25 14.72 o 6 1 4 239.36 254.69 16.15 o 7 1 4 22.03 35.18 17.17 o 8 1 4 49.94 62.72 20.13 o 9 1 4 593.79 614.01 27.90 o 10 1 4 368.91 423.16 35.16 o 11 1 4 991.49 998.30 44.39 o 12 1 4 108.46 175.98 79.45 o -11 2 4 199.85 90.85 37.52 o -10 2 4 26.50 60.31 31.01 o -9 2 4 240.95 275.77 26.71 o -8 2 4 190.94 193.27 23.31 o -7 2 4 492.23 528.42 24.18 o -6 2 4 135.46 166.91 18.50 o -5 2 4 1579.42 1602.84 30.05 o -4 2 4 0.17 11.09 12.60 o -3 2 4 2116.17 2237.93 25.16 o -2 2 4 17.30 23.52 11.99 o -1 2 4 1204.35 1191.38 30.12 o 0 2 4 284.65 295.25 18.25 o 1 2 4 7497.51 8417.50 90.91 o 2 2 4 143.95 194.65 19.33 o 3 2 4 728.44 682.07 31.21 o 4 2 4 0.35 -11.77 23.20 o 5 2 4 1572.86 1538.84 86.10 o 6 2 4 13.19 8.27 30.85 o 7 2 4 69.77 64.20 61.88 o 8 2 4 51.87 32.28 30.96 o 9 2 4 913.83 925.09 46.25 o 10 2 4 31.22 69.45 38.19 o 11 2 4 0.03 -51.47 57.75 o -9 3 4 648.37 566.12 42.96 o -8 3 4 75.15 64.18 30.75 o -7 3 4 22.28 8.77 27.51 o -6 3 4 368.91 381.80 32.90 o -5 3 4 6.16 4.07 27.95 o -4 3 4 114.87 114.96 39.87 o -3 3 4 1818.58 1890.13 52.25 o -2 3 4 302.91 321.34 33.01 o -1 3 4 1938.49 1875.99 42.19 o 0 3 4 7.22 13.26 20.80 o 1 3 4 125.15 97.52 24.53 o 2 3 4 725.39 735.97 41.02 o 3 3 4 3.60 21.23 27.88 o 4 3 4 195.94 181.26 43.53 o 5 3 4 1232.48 1234.92 53.61 o 6 3 4 2.97 -33.19 39.20 o 7 3 4 1797.43 1746.03 75.53 o 8 3 4 10.54 -25.61 54.00 o 9 3 4 8.96 51.53 65.57 o -7 4 4 38.66 -60.36 60.36 o -6 4 4 14.93 -39.67 48.21 o -5 4 4 32.46 240.28 157.75 o -4 4 4 222.49 258.32 101.16 o -3 4 4 61.78 35.23 77.67 o -1 4 4 28.66 40.05 46.30 o 0 4 4 464.59 330.69 43.10 o 1 4 4 48.81 -41.57 41.57 o 2 4 4 22.21 25.91 40.65 o 3 4 4 84.44 -2.11 34.33 o 4 4 4 70.10 142.75 48.36 o 5 4 4 12.67 41.66 48.43 o 6 4 4 49.27 -1.71 92.62 o -11 0 5 1470.72 1303.51 59.26 o -9 0 5 550.45 550.15 49.48 o -7 0 5 2529.43 2464.28 52.95 o -5 0 5 1014.14 996.79 33.68 o -3 0 5 4343.83 4186.00 41.89 o -1 0 5 22443.12 22692.67 132.91 o 1 0 5 260.38 218.34 20.13 o 3 0 5 2044.63 1717.59 34.12 o 5 0 5 3083.28 2791.55 44.77 o 7 0 5 7046.23 6956.73 73.50 o 9 0 5 45.79 109.64 33.16 o 11 0 5 357.52 400.85 51.05 o -12 1 5 28.34 34.03 43.92 o -11 1 5 155.55 211.43 35.83 o -10 1 5 93.86 122.83 29.07 o -9 1 5 117.97 104.44 24.67 o -8 1 5 2548.27 2423.88 41.52 o -7 1 5 714.61 770.84 25.87 o -6 1 5 150.62 209.92 17.55 o -5 1 5 857.31 879.23 24.08 o -4 1 5 1984.60 2113.12 25.15 o -3 1 5 3798.28 3842.49 30.51 o -2 1 5 0.65 1.70 9.69 o -1 1 5 428.06 388.12 16.30 o 0 1 5 4794.43 4471.58 45.13 o 1 1 5 5793.25 5831.40 50.04 o 2 1 5 1319.17 1242.30 29.84 o 3 1 5 1131.73 1099.80 32.23 o 4 1 5 507.33 488.38 18.59 o 5 1 5 2575.84 2563.63 34.52 o 6 1 5 615.50 644.65 21.44 o 7 1 5 15.05 23.59 18.82 o 8 1 5 1573.59 1619.66 41.48 o 9 1 5 1045.18 1059.47 36.28 o 10 1 5 202.05 235.83 28.61 o 11 1 5 19.70 42.73 33.70 o -11 2 5 53.37 94.27 43.38 o -10 2 5 687.08 647.08 38.82 o -9 2 5 0.29 -25.92 25.92 o -8 2 5 12.08 21.07 21.81 o -7 2 5 71.63 99.47 22.99 o -6 2 5 2763.94 2741.86 41.50 o -5 2 5 368.85 374.74 18.05 o -4 2 5 58.70 56.81 13.31 o -3 2 5 6.72 11.61 11.43 o -2 2 5 4314.02 4290.56 39.88 o -1 2 5 596.18 592.55 24.30 o 0 2 5 1.86 33.39 21.47 o 1 2 5 67.70 120.94 21.85 o 2 2 5 6946.04 7332.99 65.49 o 3 2 5 675.82 683.19 30.47 o 4 2 5 95.25 108.33 25.69 o 5 2 5 3.95 -7.61 28.36 o 6 2 5 750.93 753.84 52.95 o 7 2 5 2.49 0.37 36.47 o 8 2 5 358.25 403.82 48.35 o 9 2 5 257.55 312.05 34.94 o 10 2 5 343.82 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