data_2240814 _cell_angle_alpha 90.000 _cell_angle_beta 111.080 _cell_angle_gamma 90.000 _cell_length_a 25.6048 _cell_length_b 7.5295 _cell_length_c 18.2317 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.8218 _cod_data_source_file zs2335Isup2.hkl _cod_data_source_block I _shelx_title ' ri17 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 350.49 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 122846.74 117655.46 603.69 o 6 0 0 392.85 646.81 50.92 o 8 0 0 1398.29 1666.35 56.67 o 10 0 0 13448.51 13492.33 1392.39 o 12 0 0 397.61 394.60 33.98 o 14 0 0 25070.44 24589.95 1687.82 o 16 0 0 950.05 981.18 30.73 o 18 0 0 6192.98 6642.61 406.24 o 20 0 0 1522.52 1448.25 149.37 o 22 0 0 818.14 870.29 61.59 o 24 0 0 2422.66 2457.75 120.79 o 26 0 0 77.66 73.44 31.80 o 28 0 0 7.16 93.85 27.83 o 3 1 0 2102.79 2276.02 62.39 o 5 1 0 1924.31 1783.59 57.02 o 7 1 0 6330.37 6212.29 318.56 o 9 1 0 3.65 10.30 29.63 o 11 1 0 508.46 521.11 26.24 o 13 1 0 908.34 1117.52 36.08 o 15 1 0 817.65 774.39 36.31 o 17 1 0 2.02 27.36 21.52 o 19 1 0 635.80 617.54 33.45 o 21 1 0 163.64 163.65 21.02 o 23 1 0 0.40 39.77 19.90 o 25 1 0 291.83 311.09 23.41 o 27 1 0 0.44 14.53 21.25 o 0 2 0 24614.45 21833.14 985.84 o 2 2 0 3015.97 3158.91 90.23 o 4 2 0 3.39 9.84 37.84 o 6 2 0 1401.47 1506.60 39.47 o 8 2 0 5167.17 5223.65 147.77 o 10 2 0 3284.06 3791.27 105.85 o 12 2 0 1403.99 1472.08 68.56 o 14 2 0 982.92 860.96 32.71 o 16 2 0 1845.68 1699.92 36.65 o 18 2 0 3819.02 4083.61 58.91 o 20 2 0 1921.03 1825.08 63.72 o 22 2 0 240.28 245.56 21.31 o 24 2 0 1008.36 991.67 32.27 o 26 2 0 0.27 -10.72 19.29 o 28 2 0 103.85 117.28 23.78 o 1 3 0 55.74 36.81 24.87 o 3 3 0 329.97 281.57 28.90 o 5 3 0 366.14 427.41 45.16 o 7 3 0 150.16 204.02 29.18 o 9 3 0 2540.13 2534.18 147.58 o 11 3 0 704.53 805.24 51.49 o 13 3 0 689.85 715.12 38.97 o 15 3 0 908.48 881.37 34.02 o 17 3 0 1271.83 1200.96 46.39 o 19 3 0 1385.36 1429.63 49.14 o 21 3 0 2.25 -3.76 20.21 o 23 3 0 185.44 208.95 22.60 o 25 3 0 110.88 132.09 19.13 o 27 3 0 273.31 306.47 22.66 o 0 4 0 3388.61 3214.00 142.49 o 2 4 0 1619.64 1792.18 62.34 o 4 4 0 55.11 56.01 21.01 o 6 4 0 2871.24 3179.63 57.64 o 8 4 0 2190.02 2056.56 101.94 o 10 4 0 3267.29 3075.49 92.65 o 12 4 0 179.54 199.74 23.00 o 14 4 0 3552.61 3969.23 201.71 o 16 4 0 3585.56 3511.87 128.85 o 18 4 0 126.82 164.43 24.35 o 20 4 0 126.70 155.53 24.25 o 22 4 0 0.13 24.18 22.77 o 24 4 0 131.72 166.11 24.93 o 26 4 0 6.94 17.71 33.06 o 1 5 0 99.17 101.86 17.55 o 3 5 0 64.91 81.24 22.35 o 5 5 0 2102.54 2114.81 91.81 o 7 5 0 132.18 110.51 18.88 o 9 5 0 18.59 15.31 20.58 o 11 5 0 635.16 720.95 27.21 o 13 5 0 267.65 267.82 20.30 o 15 5 0 948.52 913.67 30.09 o 17 5 0 95.94 135.46 18.41 o 19 5 0 111.01 101.37 23.71 o 21 5 0 370.23 345.08 21.68 o 23 5 0 35.51 50.90 23.39 o 0 6 0 817.18 784.95 46.32 o 2 6 0 28.37 75.73 22.67 o 4 6 0 1073.36 1006.50 40.50 o 6 6 0 2801.12 2550.44 47.96 o 8 6 0 1039.94 978.71 23.11 o 10 6 0 3609.69 3454.46 98.13 o 12 6 0 324.78 303.50 22.06 o 14 6 0 229.99 218.58 19.21 o 16 6 0 1.67 8.47 16.68 o 18 6 0 13.25 10.21 22.06 o 20 6 0 77.54 96.72 20.43 o 1 7 0 23.48 35.17 22.70 o 3 7 0 2918.78 3005.38 68.11 o 5 7 0 19.47 18.83 22.35 o 7 7 0 593.89 586.36 21.27 o 9 7 0 266.50 262.40 19.25 o 11 7 0 4.50 10.76 21.29 o 13 7 0 183.75 197.38 19.19 o 15 7 0 3.28 26.64 20.00 o 17 7 0 899.20 830.28 22.52 o 0 8 0 787.93 728.08 41.56 o 2 8 0 864.81 843.22 26.36 o 4 8 0 193.56 169.30 20.18 o 6 8 0 430.19 410.11 21.87 o 8 8 0 155.44 147.75 19.58 o 10 8 0 1.84 15.63 21.17 o 12 8 0 51.34 76.32 19.55 o 14 8 0 49.01 71.59 38.36 o 1 9 0 413.91 421.38 24.74 o 3 9 0 1318.87 1305.95 77.08 o 5 9 0 3.53 -5.75 33.93 o -29 1 1 244.85 212.34 21.01 o -27 1 1 106.30 109.47 22.48 o -25 1 1 489.45 500.72 26.35 o -23 1 1 102.62 124.98 18.50 o -21 1 1 336.57 388.85 20.62 o -19 1 1 940.08 965.09 22.05 o -17 1 1 60.00 69.65 18.84 o -15 1 1 770.74 682.64 26.58 o -13 1 1 2258.12 2189.31 55.46 o -11 1 1 3027.52 2939.82 79.13 o -9 1 1 61.44 71.87 26.59 o -7 1 1 39600.81 36176.60 1691.74 o -5 1 1 7202.00 7529.66 195.37 o -3 1 1 14953.08 15543.35 700.56 o 3 1 1 10443.08 10291.57 589.48 o 5 1 1 4478.74 4747.94 160.55 o 7 1 1 33669.90 34907.12 1433.87 o 9 1 1 9906.12 9305.04 295.32 o 11 1 1 11375.69 11605.57 801.58 o 13 1 1 750.53 636.19 28.58 o 15 1 1 2935.02 2536.95 74.62 o 17 1 1 2.44 24.62 20.87 o 19 1 1 447.41 488.83 20.27 o 21 1 1 28.61 52.45 21.57 o 23 1 1 505.57 560.07 20.41 o 25 1 1 0.13 25.40 18.02 o 27 1 1 363.37 371.71 20.88 o -28 2 1 352.59 443.78 23.04 o -26 2 1 72.20 54.11 20.19 o -24 2 1 560.26 544.96 21.77 o -22 2 1 2.53 -1.30 20.84 o -20 2 1 572.62 510.20 24.53 o -18 2 1 951.18 968.60 40.46 o -16 2 1 59.48 46.85 21.15 o -14 2 1 1615.31 1580.38 60.29 o -12 2 1 24.60 24.53 24.48 o -10 2 1 349.70 449.73 24.21 o -8 2 1 318.38 280.32 27.26 o -6 2 1 2210.80 2505.47 71.09 o -4 2 1 2765.54 2870.05 123.67 o -2 2 1 112.54 98.48 33.92 o 0 2 1 350.95 265.22 34.86 o 2 2 1 103.35 87.40 33.73 o 4 2 1 9382.62 9245.46 721.26 o 6 2 1 0.15 -7.11 29.32 o 8 2 1 9056.73 9410.40 202.53 o 10 2 1 24.84 18.72 25.15 o 12 2 1 9.25 8.14 21.12 o 14 2 1 12.82 12.88 17.94 o 16 2 1 130.15 129.38 20.56 o 18 2 1 142.18 122.93 20.11 o 20 2 1 3773.76 3531.96 65.56 o 22 2 1 82.75 59.08 19.26 o 24 2 1 412.96 343.09 23.69 o 26 2 1 104.37 66.39 21.26 o -27 3 1 420.88 414.33 25.81 o -25 3 1 499.46 480.90 24.24 o -23 3 1 0.08 31.39 22.19 o -21 3 1 3576.19 3451.16 116.89 o -19 3 1 2097.53 2076.78 73.86 o -17 3 1 7042.70 7379.04 266.77 o -15 3 1 2963.69 2802.92 171.87 o -13 3 1 1775.27 1713.70 55.99 o -11 3 1 7071.68 7259.68 178.98 o -9 3 1 105.63 115.13 25.26 o -7 3 1 31219.87 30421.96 2793.27 o -5 3 1 6.42 7.29 23.59 o -3 3 1 6039.79 6254.68 328.95 o -1 3 1 6456.94 6418.70 202.07 o 1 3 1 925.26 1026.93 33.09 o 3 3 1 4673.73 4343.07 157.34 o 5 3 1 50.17 58.33 25.88 o 7 3 1 8772.24 9187.73 382.61 o 9 3 1 9999.03 10539.99 328.67 o 11 3 1 297.68 346.32 23.60 o 13 3 1 858.79 824.18 24.73 o 15 3 1 4116.28 4297.84 50.29 o 17 3 1 22.04 32.91 22.03 o 19 3 1 1118.69 1018.47 39.13 o 21 3 1 240.20 196.22 21.20 o 23 3 1 668.25 648.77 30.62 o 25 3 1 11.34 32.02 20.05 o -26 4 1 108.89 133.22 22.29 o -24 4 1 6.28 11.39 20.37 o -22 4 1 9.25 20.98 23.47 o -20 4 1 1300.34 1261.48 56.00 o -18 4 1 182.69 196.19 22.06 o -16 4 1 5071.11 4844.35 296.10 o -14 4 1 3089.84 3269.77 86.71 o -12 4 1 718.35 728.72 27.00 o -10 4 1 198.92 240.18 20.85 o -8 4 1 594.52 662.04 35.94 o -6 4 1 5786.31 6283.30 279.11 o -4 4 1 1620.49 1497.35 47.46 o -2 4 1 11.82 33.56 22.11 o 0 4 1 1981.56 2155.13 90.82 o 2 4 1 1436.92 1511.19 48.72 o 4 4 1 681.66 813.30 36.31 o 6 4 1 4672.48 4690.64 210.67 o 8 4 1 202.88 129.95 20.38 o 10 4 1 272.22 357.10 20.71 o 12 4 1 294.43 295.03 22.42 o 14 4 1 217.19 207.42 24.85 o 16 4 1 469.52 496.58 25.71 o 18 4 1 11.09 20.54 20.14 o 20 4 1 501.02 504.07 21.77 o 22 4 1 81.01 84.08 19.77 o 24 4 1 2.89 27.30 24.19 o -23 5 1 54.47 57.98 24.39 o -21 5 1 910.78 816.93 27.56 o -19 5 1 119.68 123.35 23.62 o -17 5 1 115.67 149.01 23.77 o -15 5 1 784.53 739.60 22.10 o -13 5 1 1610.88 1773.73 63.23 o -11 5 1 1.72 5.45 20.41 o -9 5 1 1202.38 1125.03 42.03 o -7 5 1 208.05 285.22 19.44 o -5 5 1 1789.58 1798.78 54.00 o -3 5 1 529.98 627.92 21.46 o -1 5 1 3979.79 4161.41 164.06 o 1 5 1 123.81 118.54 20.20 o 3 5 1 4454.60 4041.18 233.52 o 5 5 1 369.17 373.03 23.98 o 7 5 1 211.41 248.89 20.33 o 9 5 1 1303.81 1283.30 58.02 o 11 5 1 2015.93 2075.91 72.04 o 13 5 1 2156.38 2108.15 36.59 o 15 5 1 1231.15 1336.79 41.31 o 17 5 1 2883.06 2643.28 106.30 o 19 5 1 12.31 11.73 18.85 o 21 5 1 94.79 66.06 18.60 o 23 5 1 618.97 709.01 29.38 o -22 6 1 6.98 19.57 20.60 o -20 6 1 48.54 57.57 21.68 o -18 6 1 337.35 356.97 21.29 o -16 6 1 93.36 110.35 18.07 o -14 6 1 2497.11 2395.67 64.36 o -12 6 1 809.02 778.20 35.68 o -10 6 1 1471.41 1572.11 27.29 o -8 6 1 86.02 110.22 16.53 o -6 6 1 202.10 200.85 19.57 o -4 6 1 501.10 527.81 26.08 o -2 6 1 1195.74 1200.53 26.41 o 0 6 1 371.05 397.45 20.70 o 2 6 1 3315.85 3002.08 167.59 o 4 6 1 607.60 604.03 20.75 o 6 6 1 2543.18 2222.60 110.19 o 8 6 1 22.61 6.12 21.58 o 10 6 1 1753.62 1598.20 88.49 o 12 6 1 387.38 380.97 21.03 o 14 6 1 46.28 54.79 19.87 o 16 6 1 21.98 35.87 18.53 o 18 6 1 496.88 481.15 39.29 o 20 6 1 560.84 591.62 24.50 o -19 7 1 6.97 7.68 22.52 o -17 7 1 323.32 391.67 22.48 o -15 7 1 331.49 343.30 20.40 o -13 7 1 160.12 165.58 20.00 o -11 7 1 401.70 376.30 20.90 o -9 7 1 297.49 301.60 19.99 o -7 7 1 174.35 148.55 22.55 o -5 7 1 1119.45 1098.66 38.36 o -3 7 1 61.14 81.41 20.64 o -1 7 1 4782.55 4632.19 257.61 o 1 7 1 904.29 916.22 61.97 o 3 7 1 1524.16 1639.80 73.72 o 5 7 1 104.60 132.68 21.35 o 7 7 1 109.95 115.63 18.80 o 9 7 1 306.38 282.55 19.97 o 11 7 1 878.24 820.21 24.11 o 13 7 1 341.02 353.91 20.28 o 15 7 1 171.96 128.00 20.57 o 17 7 1 106.72 108.99 21.62 o -14 8 1 101.63 91.50 17.34 o -12 8 1 15.55 52.55 16.99 o -10 8 1 747.27 743.98 22.45 o -8 8 1 14.40 22.97 19.52 o -6 8 1 211.43 193.93 23.07 o -4 8 1 148.68 179.99 23.89 o -2 8 1 164.47 165.40 19.10 o 0 8 1 739.89 689.22 29.48 o 2 8 1 25.74 49.65 22.59 o 4 8 1 10.95 29.09 20.02 o 6 8 1 20.02 56.79 20.62 o 8 8 1 162.99 154.71 19.95 o 10 8 1 4.06 18.42 16.84 o 12 8 1 4.92 31.69 17.61 o -5 9 1 1.70 3.67 24.28 o -3 9 1 391.33 402.38 25.03 o -1 9 1 94.43 108.94 23.30 o 1 9 1 151.49 139.17 23.79 o 3 9 1 530.46 520.45 23.31 o -28 0 2 703.80 687.02 44.06 o -26 0 2 621.68 695.86 44.08 o -24 0 2 3855.80 3002.17 96.66 o -22 0 2 1328.62 1437.68 65.18 o -20 0 2 4215.61 4280.82 53.57 o -18 0 2 8472.56 8269.71 442.64 o -16 0 2 42.03 18.50 29.39 o -14 0 2 74.91 56.90 31.79 o -12 0 2 9998.56 10531.24 522.74 o -10 0 2 26255.82 29715.96 817.15 o -8 0 2 33580.70 33599.45 1988.82 o -6 0 2 3985.23 3031.59 271.10 o 2 0 2 6553.51 7319.47 189.90 o 4 0 2 2447.29 2130.90 73.58 o 6 0 2 7109.90 7200.21 262.55 o 8 0 2 18160.27 16502.45 1410.86 o 10 0 2 1519.74 1622.98 43.67 o 12 0 2 390.36 504.32 35.61 o 14 0 2 437.30 477.12 30.70 o 16 0 2 102.38 100.24 30.77 o 18 0 2 535.94 550.34 28.92 o 20 0 2 55.33 59.43 25.37 o 22 0 2 2256.19 1983.22 243.18 o 24 0 2 821.96 770.30 33.64 o 26 0 2 455.36 458.06 29.46 o -29 1 2 1.58 -19.95 19.95 o -27 1 2 0.13 20.87 22.36 o -25 1 2 102.49 109.70 22.46 o -23 1 2 674.86 522.53 24.65 o -21 1 2 536.85 552.24 21.96 o -19 1 2 983.26 923.77 32.41 o -17 1 2 691.46 691.97 24.20 o -15 1 2 505.13 587.09 28.29 o -13 1 2 4691.18 5648.61 335.02 o -11 1 2 6237.58 7535.93 114.19 o -9 1 2 29.29 8.30 28.25 o -7 1 2 462.06 549.18 33.72 o -5 1 2 177.72 141.76 43.53 o -3 1 2 30151.18 29068.23 691.61 o -1 1 2 1171.55 1237.76 91.20 o 1 1 2 27767.21 27783.21 573.55 o 3 1 2 1049.15 1002.03 44.13 o 5 1 2 56.54 22.64 29.96 o 7 1 2 4526.23 4461.12 201.82 o 9 1 2 965.30 799.66 35.98 o 11 1 2 2260.57 2376.06 42.93 o 13 1 2 0.28 -4.38 18.94 o 15 1 2 4855.47 4648.50 165.05 o 17 1 2 654.77 711.33 23.85 o 19 1 2 1655.16 1685.02 41.00 o 21 1 2 410.42 368.85 21.58 o 23 1 2 119.43 115.59 20.97 o 25 1 2 273.34 264.64 21.22 o 27 1 2 14.17 14.84 21.12 o -28 2 2 177.68 235.53 22.19 o -26 2 2 341.53 369.19 20.62 o -24 2 2 3.19 24.27 20.41 o -22 2 2 265.96 272.69 18.24 o -20 2 2 2319.98 1956.41 72.63 o -18 2 2 1163.24 1238.39 62.32 o -16 2 2 3178.52 3354.90 88.74 o -14 2 2 2005.92 2205.86 95.44 o -12 2 2 3454.69 3458.89 99.53 o -10 2 2 22686.39 22674.01 1078.18 o -8 2 2 5786.34 5762.60 266.43 o -6 2 2 23876.62 24642.52 965.28 o -4 2 2 827.04 711.15 39.75 o -2 2 2 748.62 744.15 41.47 o 0 2 2 2521.93 2530.84 94.47 o 2 2 2 19193.74 19095.30 586.45 o 4 2 2 54737.92 55901.07 1530.83 o 6 2 2 4665.62 4866.11 273.48 o 8 2 2 33129.69 35593.38 882.49 o 10 2 2 46.89 82.18 22.18 o 12 2 2 25.07 12.29 21.56 o 14 2 2 1183.96 1219.75 31.43 o 16 2 2 2512.39 2482.56 51.49 o 18 2 2 2966.78 2975.28 120.81 o 20 2 2 294.70 346.06 27.65 o 22 2 2 2497.94 2364.94 87.21 o 24 2 2 401.77 396.31 32.01 o 26 2 2 1418.97 1348.95 41.21 o -27 3 2 10.07 20.95 22.44 o -25 3 2 133.00 136.06 18.64 o -23 3 2 337.28 316.97 20.93 o -21 3 2 437.95 503.90 21.29 o -19 3 2 1223.19 1155.18 41.50 o -17 3 2 868.68 776.51 25.03 o -15 3 2 6.71 44.80 20.47 o -13 3 2 1891.64 1863.41 57.79 o -11 3 2 1179.88 1210.00 76.13 o -9 3 2 2514.74 2796.07 87.91 o -7 3 2 1477.48 1404.37 86.37 o -5 3 2 6699.71 7393.69 264.41 o -3 3 2 389.39 396.06 23.82 o -1 3 2 110.00 96.52 23.16 o 1 3 2 14252.55 13416.93 568.95 o 3 3 2 163.50 209.25 29.48 o 5 3 2 35.55 124.24 25.14 o 7 3 2 8338.29 8949.09 368.53 o 9 3 2 581.55 777.10 34.03 o 11 3 2 220.52 193.10 25.45 o 13 3 2 213.91 166.37 23.91 o 15 3 2 1075.14 1014.48 40.02 o 17 3 2 502.88 553.99 25.81 o 19 3 2 180.14 188.06 20.88 o 21 3 2 146.05 138.36 19.16 o 23 3 2 1.06 39.29 18.59 o 25 3 2 0.02 30.34 20.75 o -26 4 2 1103.32 1152.28 28.12 o -24 4 2 47.41 63.14 21.70 o -22 4 2 592.33 575.45 25.80 o -20 4 2 1440.65 1288.44 51.55 o -18 4 2 650.02 645.77 36.39 o -16 4 2 5145.30 4829.56 295.79 o -14 4 2 1364.93 1301.13 76.22 o -12 4 2 1641.56 1621.73 93.47 o -10 4 2 858.85 912.49 42.23 o -8 4 2 3675.00 3866.57 132.60 o -6 4 2 567.85 651.12 23.74 o -4 4 2 1189.09 1352.61 56.37 o -2 4 2 7292.30 7279.03 212.92 o 0 4 2 176.04 237.49 20.28 o 2 4 2 645.63 562.30 31.69 o 4 4 2 2686.10 2543.96 88.71 o 6 4 2 0.27 7.41 25.63 o 8 4 2 3093.99 3171.73 158.59 o 10 4 2 10.17 23.24 18.71 o 12 4 2 390.40 394.69 24.28 o 14 4 2 131.73 100.03 18.98 o 16 4 2 434.82 469.84 25.63 o 18 4 2 156.50 133.30 23.78 o 20 4 2 69.79 86.97 21.68 o 22 4 2 1142.44 1128.87 48.45 o 24 4 2 55.98 44.71 22.23 o -25 5 2 51.08 62.38 21.20 o -23 5 2 839.41 847.33 39.13 o -21 5 2 152.21 173.12 25.95 o -19 5 2 157.49 158.12 23.41 o -17 5 2 17.02 42.42 18.45 o -15 5 2 1667.37 1517.52 47.89 o -13 5 2 833.48 865.55 41.54 o -11 5 2 116.38 130.32 20.08 o -9 5 2 1204.50 1225.55 65.93 o -7 5 2 154.60 142.60 18.37 o -5 5 2 702.28 581.55 24.45 o -3 5 2 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