data_2020073 _cell_angle_alpha 90.000 _cell_angle_beta 94.356 _cell_angle_gamma 90.000 _cell_length_a 7.1457 _cell_length_b 26.0016 _cell_length_c 10.0432 _exptl_crystal_F_000 1084.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file ku3162Isup2.hkl _cod_data_source_block I _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.82 _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 0 241.39 394.49 21.88 o 3 0 0 22107.78 22003.80 335.27 o 4 0 0 19213.47 19095.29 347.92 o 5 0 0 9821.42 10123.64 244.10 o 6 0 0 6788.55 6824.75 215.77 o 7 0 0 1544.56 1570.62 213.01 o 8 0 0 621.29 699.09 73.69 o 9 0 0 166.74 100.81 87.80 o 2 1 0 1699.07 1702.84 28.59 o 3 1 0 601.49 484.79 19.46 o 4 1 0 531.55 617.43 27.54 o 5 1 0 1872.50 1921.05 55.72 o 6 1 0 8279.11 8522.61 177.15 o 7 1 0 622.00 747.68 69.39 o 8 1 0 120.42 235.26 47.37 o 9 1 0 691.44 738.67 139.84 o 1 2 0 5601.92 5648.16 86.11 o 2 2 0 1076.86 1135.70 31.91 o 3 2 0 186.16 172.54 17.70 o 4 2 0 83.43 83.99 16.20 o 5 2 0 98.61 141.10 21.79 o 6 2 0 56.95 67.64 34.21 o 7 2 0 279.31 286.39 77.69 o 8 2 0 858.54 909.83 81.75 o 9 2 0 39.91 185.83 122.65 o 1 3 0 6032.56 5655.23 60.74 o 2 3 0 7167.98 7209.97 78.29 o 3 3 0 5460.91 5730.60 95.40 o 4 3 0 24.49 20.01 13.92 o 5 3 0 647.13 675.07 33.15 o 6 3 0 1496.81 1558.91 71.31 o 7 3 0 1074.69 1007.71 55.21 o 8 3 0 9.03 23.29 44.22 o 9 3 0 424.71 356.33 120.32 o 0 4 0 14920.35 15244.36 294.84 o 1 4 0 30882.30 31937.87 656.84 o 2 4 0 226.03 250.21 17.51 o 3 4 0 6767.08 6713.37 113.80 o 4 4 0 22905.73 23227.78 384.36 o 5 4 0 2732.83 2887.51 84.15 o 6 4 0 683.01 744.82 40.48 o 7 4 0 3066.81 3023.02 120.10 o 8 4 0 490.76 519.02 62.98 o 9 4 0 71.56 108.71 117.07 o 1 5 0 17965.79 18304.61 216.84 o 2 5 0 6115.98 6355.60 71.01 o 3 5 0 955.52 1015.66 36.08 o 4 5 0 4001.15 3887.50 105.54 o 5 5 0 281.28 334.86 38.46 o 6 5 0 72.52 107.26 26.79 o 7 5 0 136.33 185.90 32.66 o 8 5 0 97.02 139.23 98.03 o 9 5 0 27.91 12.54 75.73 o 0 6 0 636.62 586.45 24.35 o 1 6 0 21236.77 21790.89 451.37 o 2 6 0 23301.23 23510.16 265.41 o 3 6 0 9821.24 9775.52 127.51 o 4 6 0 4568.11 4881.60 109.77 o 5 6 0 4218.79 4151.11 114.56 o 6 6 0 1685.46 1753.67 63.38 o 7 6 0 616.47 618.02 52.27 o 8 6 0 1278.85 1363.62 105.57 o 9 6 0 507.25 458.07 161.67 o 1 7 0 2371.14 2266.33 126.83 o 2 7 0 732.82 837.77 46.60 o 3 7 0 6943.20 7022.51 97.61 o 4 7 0 3416.21 3361.32 69.11 o 5 7 0 24.12 54.67 21.02 o 6 7 0 361.88 429.10 48.28 o 7 7 0 3288.86 3081.03 218.68 o 8 7 0 29.10 168.18 111.50 o 9 7 0 7.20 -90.13 119.40 o 0 8 0 2226.93 2247.33 51.20 o 1 8 0 8945.97 8383.60 168.41 o 2 8 0 459.11 408.08 27.10 o 3 8 0 457.83 445.52 18.28 o 4 8 0 182.98 187.63 18.20 o 5 8 0 905.68 897.50 40.61 o 6 8 0 131.54 167.53 28.90 o 7 8 0 821.73 888.66 55.36 o 8 8 0 355.07 403.72 141.70 o 1 9 0 27439.54 27001.38 422.49 o 2 9 0 5113.52 5041.88 107.16 o 3 9 0 1382.37 1450.70 34.53 o 4 9 0 1141.93 1108.70 46.13 o 5 9 0 8348.19 8581.45 159.27 o 6 9 0 458.30 526.22 39.23 o 7 9 0 719.79 856.94 67.11 o 8 9 0 2513.19 2607.18 231.59 o 0 10 0 66456.56 69215.34 879.94 o 1 10 0 67922.20 67264.52 752.93 o 2 10 0 42308.55 42374.01 621.57 o 3 10 0 6127.03 5930.40 115.44 o 4 10 0 13116.61 12734.84 203.81 o 5 10 0 11845.01 11883.11 202.94 o 6 10 0 1455.65 1441.04 59.17 o 7 10 0 743.63 684.34 86.28 o 8 10 0 1105.68 973.61 120.10 o 1 11 0 92.80 198.20 42.51 o 2 11 0 1803.80 1578.82 148.53 o 3 11 0 157.97 203.00 31.58 o 4 11 0 617.04 521.41 28.50 o 5 11 0 1294.89 1138.86 64.96 o 6 11 0 1618.04 1585.70 80.30 o 7 11 0 1314.48 1379.44 107.81 o 8 11 0 874.65 767.17 157.03 o 0 12 0 3185.69 3469.09 86.38 o 1 12 0 6071.33 6197.27 78.79 o 2 12 0 139.55 139.50 27.95 o 3 12 0 4932.44 4803.13 131.37 o 4 12 0 53.58 80.82 30.53 o 5 12 0 589.04 650.99 63.79 o 6 12 0 333.29 311.34 50.53 o 7 12 0 56.47 100.95 47.92 o 8 12 0 107.67 146.65 86.88 o 1 13 0 8848.29 8496.20 117.83 o 2 13 0 265.98 204.28 32.33 o 3 13 0 1695.71 1700.44 73.76 o 4 13 0 664.12 686.04 59.21 o 5 13 0 2666.11 2517.53 107.97 o 6 13 0 341.13 344.54 86.14 o 7 13 0 148.34 176.66 59.93 o 8 13 0 51.09 51.49 62.90 o 0 14 0 6173.43 5971.45 140.33 o 1 14 0 8642.45 8529.74 114.32 o 2 14 0 3043.85 3143.30 141.25 o 3 14 0 318.60 331.61 61.89 o 4 14 0 1498.99 1489.86 86.61 o 5 14 0 9360.87 9271.13 253.63 o 6 14 0 2845.05 2813.89 299.17 o 7 14 0 1.34 -9.55 40.27 o 8 14 0 439.89 451.90 98.29 o 1 15 0 2666.83 2516.92 91.17 o 2 15 0 922.50 916.03 58.53 o 3 15 0 82.33 132.70 37.28 o 4 15 0 0.24 59.83 36.04 o 5 15 0 887.28 943.01 100.83 o 6 15 0 129.10 256.72 51.53 o 7 15 0 5.83 -4.76 76.89 o 8 15 0 120.18 230.72 123.58 o 0 16 0 3802.47 3701.57 150.06 o 1 16 0 15208.58 14982.12 199.93 o 2 16 0 12327.01 11770.51 269.18 o 3 16 0 2373.35 2435.62 99.94 o 4 16 0 2037.01 2047.42 157.89 o 5 16 0 1004.28 1064.48 82.91 o 6 16 0 1670.97 1612.72 100.75 o 7 16 0 2216.55 2114.85 132.13 o 8 16 0 29.25 148.66 127.29 o 1 17 0 931.80 971.52 103.33 o 2 17 0 2571.09 2558.03 101.01 o 3 17 0 3151.45 3112.73 163.14 o 4 17 0 319.07 407.12 56.49 o 5 17 0 319.20 393.09 121.89 o 6 17 0 588.61 570.87 113.09 o 7 17 0 903.23 834.56 91.29 o 0 18 0 4341.13 4227.24 129.72 o 1 18 0 819.13 763.09 56.45 o 2 18 0 58.57 167.10 82.53 o 3 18 0 1041.89 1058.86 82.88 o 4 18 0 307.65 361.66 55.33 o 5 18 0 316.29 242.77 57.77 o 6 18 0 172.65 176.79 55.25 o 7 18 0 35.93 10.76 46.67 o 1 19 0 145.12 103.01 48.10 o 2 19 0 1771.05 1796.17 101.63 o 3 19 0 3089.12 2990.83 205.84 o 4 19 0 96.50 116.51 51.34 o 5 19 0 364.43 280.36 60.39 o 6 19 0 2338.74 2281.48 133.32 o 7 19 0 408.46 446.08 78.60 o 0 20 0 20813.84 21613.87 483.84 o 1 20 0 11273.28 11942.22 299.89 o 2 20 0 12961.10 12890.00 344.61 o 3 20 0 12780.29 12411.70 619.37 o 4 20 0 1901.17 2147.26 118.34 o 5 20 0 2400.75 2362.51 139.65 o 6 20 0 3553.13 3343.30 176.77 o 7 20 0 476.05 189.59 62.66 o 1 21 0 1096.60 1153.24 82.83 o 2 21 0 332.14 379.33 59.24 o 3 21 0 339.89 275.48 64.60 o 4 21 0 7.73 92.28 47.65 o 5 21 0 110.36 152.41 59.47 o 6 21 0 1091.28 982.88 113.49 o 7 21 0 624.91 782.82 182.58 o 0 22 0 5391.23 5508.39 174.18 o 1 22 0 235.74 303.86 53.26 o 2 22 0 1855.89 1740.44 102.50 o 3 22 0 2.24 -5.86 39.47 o 4 22 0 170.38 212.90 54.95 o 5 22 0 55.69 35.63 53.33 o 6 22 0 44.81 41.42 53.90 o 7 22 0 20.52 36.25 147.27 o 1 23 0 82.28 186.73 48.75 o 2 23 0 274.49 341.01 59.93 o 3 23 0 5.14 116.10 84.96 o 4 23 0 76.99 1.56 41.62 o 5 23 0 7.12 46.70 50.61 o 6 23 0 718.60 707.53 91.01 o 0 24 0 1741.32 1581.86 87.77 o 1 24 0 1710.69 1573.41 98.21 o 2 24 0 819.06 915.38 84.54 o 3 24 0 412.06 526.67 70.66 o 4 24 0 728.14 702.15 83.22 o 5 24 0 522.92 561.32 99.67 o 6 24 0 1458.24 1262.96 125.43 o 1 25 0 107.80 81.62 100.60 o 2 25 0 0.29 45.63 45.70 o 3 25 0 605.01 581.59 109.19 o 4 25 0 330.77 564.41 140.04 o 5 25 0 0.17 33.49 79.38 o 6 25 0 11.25 -10.24 66.03 o 0 26 0 973.28 877.12 197.44 o 1 26 0 3620.64 3808.05 165.65 o 2 26 0 5508.18 6006.69 233.33 o 3 26 0 2634.10 2697.06 146.65 o 4 26 0 161.43 267.56 117.28 o 5 26 0 299.92 607.51 98.48 o 1 27 0 31.93 20.61 60.92 o 2 27 0 214.78 318.96 111.97 o 3 27 0 403.16 445.27 88.31 o 4 27 0 2329.84 2442.79 166.84 o 5 27 0 213.36 334.58 80.69 o 0 28 0 540.54 744.71 199.77 o 1 28 0 530.89 560.78 147.04 o 2 28 0 769.42 722.21 93.27 o 3 28 0 10.43 45.88 57.36 o 4 28 0 66.59 180.82 107.99 o 5 28 0 2.07 35.06 57.98 o 1 29 0 14.22 26.45 158.19 o 2 29 0 344.59 325.59 73.71 o 3 29 0 684.37 652.53 95.55 o 4 29 0 603.91 868.30 125.47 o 0 30 0 2873.00 2934.25 348.43 o 1 30 0 3080.91 2803.56 254.99 o 2 30 0 4358.44 4451.11 457.84 o 3 30 0 2441.34 2658.73 174.80 o 4 30 0 1262.31 1258.88 139.43 o 1 31 0 394.36 434.03 137.12 o 2 31 0 401.09 554.33 159.35 o 3 31 0 3.37 70.62 146.34 o 0 32 0 153.81 157.96 190.94 o 1 32 0 170.64 417.51 269.22 o 2 32 0 0.49 1.42 131.01 o 1 33 0 48.16 54.90 104.24 o -9 1 1 147.53 29.56 52.30 o -8 1 1 769.04 662.44 127.76 o -7 1 1 426.25 453.74 47.10 o -6 1 1 155.95 184.18 36.48 o -5 1 1 4418.70 4602.50 102.25 o -4 1 1 1490.08 1535.32 43.33 o -3 1 1 6.75 38.61 26.03 o -2 1 1 6002.62 5974.20 102.73 o -1 1 1 3359.91 3674.12 63.90 o 1 1 1 22303.48 21977.45 154.05 o 2 1 1 1819.08 1857.33 31.25 o 3 1 1 16419.05 17123.76 183.28 o 4 1 1 5495.03 5470.38 144.95 o 5 1 1 1031.41 926.54 56.66 o 6 1 1 4345.23 4182.91 178.20 o 7 1 1 3592.57 3631.16 105.16 o 8 1 1 485.36 492.90 81.07 o 9 1 1 403.04 729.38 161.21 o -9 2 1 1.98 18.58 95.24 o -8 2 1 61.95 33.56 59.23 o -7 2 1 556.36 491.87 45.73 o -6 2 1 163.71 231.22 32.52 o -5 2 1 71.43 58.00 21.10 o -4 2 1 1978.75 2176.11 76.31 o -3 2 1 8409.37 8346.60 113.21 o -2 2 1 409.01 457.05 17.45 o -1 2 1 15709.83 16186.16 256.31 o 1 2 1 10976.63 10864.56 163.27 o 2 2 1 9998.38 10276.33 96.83 o 3 2 1 9124.68 9817.29 138.74 o 4 2 1 649.16 744.29 48.68 o 5 2 1 466.28 548.01 45.05 o 6 2 1 150.38 197.62 27.07 o 7 2 1 34.50 67.65 50.16 o 8 2 1 669.23 566.38 75.67 o -9 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21.38 o 5 4 1 522.91 422.18 62.90 o 6 4 1 2674.93 2580.35 78.59 o 7 4 1 334.14 394.10 40.36 o 8 4 1 10.86 -32.73 45.31 o 9 4 1 10.99 47.39 85.48 o -9 5 1 79.79 149.59 127.29 o -8 5 1 89.23 74.50 77.13 o -7 5 1 211.01 290.28 48.57 o -6 5 1 134.57 206.79 33.80 o -5 5 1 167.61 247.58 35.87 o -4 5 1 558.79 573.34 34.70 o -3 5 1 100.68 81.51 19.10 o -2 5 1 613.38 665.75 29.78 o -1 5 1 13550.34 13950.61 248.30 o 0 5 1 9320.29 9553.68 128.36 o 1 5 1 221.96 302.05 28.21 o 2 5 1 21280.48 21121.49 294.57 o 3 5 1 30996.59 31668.28 384.14 o 4 5 1 10464.35 10724.64 271.31 o 5 5 1 3021.36 3163.81 73.06 o 6 5 1 4263.78 4267.12 106.76 o 7 5 1 4601.75 4663.71 126.08 o 8 5 1 3354.78 3338.43 288.73 o 9 5 1 770.14 670.85 173.75 o -9 6 1 260.02 307.08 125.44 o -8 6 1 185.51 270.46 62.96 o -7 6 1 1303.28 1359.24 66.38 o -6 6 1 182.17 207.27 33.33 o -5 6 1 714.45 692.29 45.41 o -4 6 1 11217.40 11276.18 174.29 o -3 6 1 11396.78 11356.41 155.40 o -2 6 1 13844.18 13555.53 227.45 o -1 6 1 702.94 616.43 17.00 o 0 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447.06 33.39 o -3 8 1 7.56 46.79 21.82 o -2 8 1 12659.59 12459.46 259.43 o -1 8 1 3254.49 3069.45 54.65 o 0 8 1 699.26 748.56 24.78 o 1 8 1 27639.32 27152.89 391.32 o 2 8 1 8736.96 8687.81 88.82 o 3 8 1 1310.25 1258.29 31.52 o 4 8 1 89.98 143.40 18.07 o 5 8 1 0.70 35.04 18.59 o 6 8 1 1607.51 1516.91 64.24 o 7 8 1 1613.17 1584.33 71.90 o 8 8 1 125.49 39.02 78.05 o -8 9 1 242.35 359.23 81.66 o -7 9 1 509.12 599.18 84.32 o -6 9 1 216.86 316.81 36.55 o -5 9 1 173.80 199.71 26.49 o -4 9 1 5485.18 5597.29 103.17 o -3 9 1 249.38 260.63 16.70 o -2 9 1 3784.97 3822.81 116.21 o -1 9 1 23379.09 23726.84 336.86 o 0 9 1 333.35 233.01 35.14 o 1 9 1 866.75 799.49 19.56 o 2 9 1 4267.89 4088.12 58.71 o 3 9 1 6471.37 6506.05 89.09 o 4 9 1 7557.80 7430.30 120.89 o 5 9 1 2230.94 2214.03 63.52 o 6 9 1 89.77 141.15 42.02 o 7 9 1 1716.76 1720.10 90.94 o 8 9 1 1155.72 1262.25 173.75 o -8 10 1 354.85 392.34 59.42 o -7 10 1 60.24 51.43 46.14 o -6 10 1 1252.39 1135.54 56.25 o -5 10 1 845.82 864.18 40.43 o -4 10 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810.55 846.42 77.63 o -4 12 1 4650.62 4680.41 139.77 o -3 12 1 423.31 418.75 68.40 o -2 12 1 1338.34 1145.09 56.81 o -1 12 1 7913.69 7696.53 120.43 o 0 12 1 8123.30 8326.05 202.51 o 1 12 1 14526.03 14722.58 249.44 o 2 12 1 1207.41 1212.00 54.51 o 3 12 1 3184.44 3132.90 96.92 o 4 12 1 5884.44 5950.67 158.98 o 5 12 1 225.76 269.37 41.47 o 6 12 1 206.79 321.23 49.20 o 7 12 1 454.68 548.37 74.50 o 8 12 1 473.22 395.35 126.83 o -8 13 1 1761.45 1942.64 131.62 o -7 13 1 2646.60 2680.69 129.60 o -6 13 1 6487.84 6243.33 203.46 o -5 13 1 8867.98 9286.89 256.96 o -4 13 1 1717.69 1735.46 87.75 o -3 13 1 6534.88 6338.70 168.09 o -2 13 1 10622.09 10798.86 233.14 o -1 13 1 3517.33 3424.86 71.41 o 0 13 1 10813.55 11415.74 228.39 o 1 13 1 2254.77 2210.19 57.00 o 2 13 1 37.57 48.76 42.14 o 3 13 1 149.68 195.07 35.69 o 4 13 1 106.87 182.58 37.20 o 5 13 1 1.27 39.96 68.06 o 6 13 1 598.31 640.58 56.45 o 7 13 1 421.79 394.78 63.09 o 8 13 1 389.25 613.70 144.48 o -8 14 1 44.50 -16.10 45.86 o -7 14 1 0.44 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