data_2019510 _cell_angle_alpha 90.000 _cell_angle_beta 93.842 _cell_angle_gamma 90.000 _cell_length_a 13.4086 _cell_length_b 8.5640 _cell_length_c 15.5352 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file ku3128Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' d.ins in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.02 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 4761.05 4347.84 18.00 o 4 0 0 495.17 485.77 8.54 o 6 0 0 44.56 59.14 7.65 o 8 0 0 17939.09 17713.48 369.97 o 10 0 0 11107.11 11087.61 387.22 o 12 0 0 3481.44 3595.66 155.55 o 14 0 0 57.27 85.29 17.79 o 16 0 0 582.35 532.19 60.48 o 1 1 0 373.96 222.22 7.52 o 2 1 0 3236.76 3034.97 39.41 o 3 1 0 150.36 125.66 7.05 o 4 1 0 2950.46 2695.35 39.10 o 5 1 0 12123.63 11395.69 80.82 o 6 1 0 4469.69 4131.04 117.62 o 7 1 0 12690.31 12115.23 99.30 o 8 1 0 2150.56 2149.05 44.97 o 9 1 0 3437.67 3308.64 63.30 o 10 1 0 305.16 284.98 18.93 o 11 1 0 369.31 405.97 28.28 o 12 1 0 449.09 466.02 50.31 o 13 1 0 22.01 42.29 8.10 o 14 1 0 0.45 12.78 11.61 o 15 1 0 1864.81 1867.51 143.10 o 16 1 0 102.32 98.15 11.59 o 17 1 0 723.36 655.19 85.50 o 0 2 0 13806.06 13036.53 84.13 o 1 2 0 3664.14 3455.05 36.47 o 3 2 0 35032.50 33733.67 114.64 o 4 2 0 800.70 646.07 28.41 o 5 2 0 530.43 630.14 49.72 o 6 2 0 554.47 627.86 29.07 o 7 2 0 253.06 324.86 28.28 o 8 2 0 3206.78 3206.66 93.60 o 9 2 0 472.40 413.15 24.38 o 10 2 0 8484.98 8563.41 121.79 o 11 2 0 1762.18 1771.75 49.06 o 12 2 0 1071.71 1142.43 26.98 o 13 2 0 3127.16 3210.00 99.87 o 14 2 0 1379.92 1440.04 93.38 o 15 2 0 731.39 698.73 66.23 o 16 2 0 4.92 11.99 4.29 o 17 2 0 90.98 72.97 15.83 o 1 3 0 21.32 17.65 1.32 o 2 3 0 1775.36 1622.37 19.91 o 3 3 0 5573.81 5667.46 39.71 o 4 3 0 11763.31 11487.24 93.18 o 5 3 0 5673.46 5586.34 25.09 o 6 3 0 10450.37 10351.95 111.84 o 7 3 0 24.35 37.43 7.07 o 8 3 0 4192.17 4296.75 68.92 o 9 3 0 81.90 99.25 7.51 o 10 3 0 821.18 926.30 54.41 o 11 3 0 61.17 60.40 7.63 o 12 3 0 23.60 19.14 3.54 o 13 3 0 24.26 31.83 3.93 o 14 3 0 613.20 606.28 38.28 o 15 3 0 241.10 266.56 37.95 o 16 3 0 491.47 449.04 43.39 o 0 4 0 3299.71 3404.13 45.78 o 1 4 0 13799.54 13947.07 75.74 o 2 4 0 143.41 158.69 9.41 o 3 4 0 3493.95 3256.42 35.61 o 4 4 0 2221.76 2323.64 30.41 o 5 4 0 5154.63 5395.95 55.51 o 6 4 0 1553.40 1605.22 52.34 o 7 4 0 1441.22 1398.21 40.45 o 8 4 0 0.07 3.25 3.05 o 9 4 0 5350.72 5716.17 135.25 o 10 4 0 117.76 138.88 17.31 o 11 4 0 5444.10 5992.62 149.61 o 12 4 0 895.92 1032.53 66.69 o 13 4 0 3493.94 3786.94 99.65 o 14 4 0 1.01 10.40 4.03 o 15 4 0 430.46 389.34 55.10 o 16 4 0 68.32 93.69 14.14 o 1 5 0 10.28 8.74 1.35 o 2 5 0 2443.28 2400.68 36.98 o 3 5 0 1820.93 1907.31 31.37 o 4 5 0 5549.16 5571.47 66.53 o 5 5 0 255.39 243.98 15.89 o 6 5 0 5146.84 5176.19 119.94 o 7 5 0 1964.24 2036.22 71.28 o 8 5 0 1413.78 1472.02 39.88 o 9 5 0 740.46 826.01 44.16 o 10 5 0 969.41 1021.98 48.91 o 11 5 0 159.70 154.37 12.18 o 12 5 0 37.18 39.84 5.85 o 13 5 0 46.35 42.99 5.92 o 14 5 0 1062.93 1070.79 63.57 o 15 5 0 325.33 275.75 34.28 o 0 6 0 1953.27 1832.95 51.01 o 1 6 0 6054.51 6060.27 102.68 o 2 6 0 1449.78 1433.37 40.66 o 3 6 0 931.86 910.64 33.58 o 4 6 0 1097.63 1119.03 35.38 o 5 6 0 191.86 172.54 8.87 o 6 6 0 135.38 140.21 8.74 o 7 6 0 52.91 78.71 6.58 o 8 6 0 582.52 633.86 30.16 o 9 6 0 3515.94 3760.10 91.67 o 10 6 0 714.39 739.53 47.83 o 11 6 0 2775.90 3164.82 96.52 o 12 6 0 403.47 408.13 33.41 o 13 6 0 625.71 674.66 42.66 o 14 6 0 456.72 476.08 37.99 o 1 7 0 1830.03 1989.61 56.70 o 2 7 0 35.78 33.19 4.45 o 3 7 0 2640.04 2772.47 64.96 o 4 7 0 1465.45 1431.82 58.23 o 5 7 0 3604.67 3570.36 109.74 o 6 7 0 130.18 123.91 10.55 o 7 7 0 2224.58 2281.09 61.56 o 8 7 0 1647.03 1565.44 122.28 o 9 7 0 1235.47 1132.49 73.70 o 10 7 0 44.41 36.56 6.62 o 11 7 0 7.42 1.24 3.30 o 12 7 0 77.06 76.15 6.91 o 13 7 0 353.91 315.20 27.41 o 0 8 0 3805.85 3760.23 120.52 o 1 8 0 325.15 366.65 18.45 o 2 8 0 3762.05 3974.36 101.78 o 3 8 0 423.98 454.20 20.38 o 4 8 0 1604.26 1704.57 58.71 o 5 8 0 4.55 9.13 2.94 o 6 8 0 509.16 475.86 32.70 o 7 8 0 438.79 475.00 26.24 o 8 8 0 1286.47 1259.02 72.40 o 9 8 0 2.07 1.83 3.69 o 10 8 0 1042.09 1056.66 59.25 o 11 8 0 4.76 15.26 4.97 o 12 8 0 1429.41 1441.64 101.82 o 1 9 0 50.71 51.26 5.19 o 2 9 0 97.00 111.01 7.98 o 3 9 0 1201.96 1234.59 61.48 o 4 9 0 918.91 876.65 47.68 o 5 9 0 3337.32 3506.94 72.58 o 6 9 0 35.77 40.19 5.74 o 7 9 0 1250.16 1215.72 85.31 o 8 9 0 36.62 28.91 9.16 o 9 9 0 333.40 304.81 23.44 o 10 9 0 0.11 6.52 4.14 o 0 10 0 1783.16 1790.49 82.93 o 1 10 0 206.40 196.32 16.29 o 2 10 0 1148.57 1173.92 65.81 o 3 10 0 87.10 84.44 7.36 o 4 10 0 218.29 192.94 17.28 o 5 10 0 27.42 26.60 5.35 o 6 10 0 21.26 21.53 3.75 o 7 10 0 130.47 94.24 10.40 o 1 11 0 146.77 131.55 11.06 o 2 11 0 185.15 150.44 11.65 o -17 0 1 2.71 9.43 7.03 o -15 0 1 393.51 363.30 63.06 o -13 0 1 4185.46 4334.36 200.19 o -11 0 1 5595.73 6009.73 247.33 o -9 0 1 8031.63 8075.45 143.16 o -7 0 1 1918.94 1899.97 34.79 o -5 0 1 546.50 554.25 17.95 o -3 0 1 8993.01 8459.97 101.10 o 3 0 1 2693.78 2351.20 41.91 o 5 0 1 5980.55 5809.51 91.47 o 7 0 1 3792.03 3404.80 118.77 o 9 0 1 14049.98 14019.79 504.62 o 11 0 1 5511.71 5619.83 249.20 o 13 0 1 2235.75 2450.44 112.33 o 15 0 1 1514.36 1511.99 212.73 o 17 0 1 114.99 127.27 25.70 o -17 1 1 243.11 207.64 26.75 o -16 1 1 1238.91 1253.78 102.42 o -15 1 1 0.52 3.82 4.71 o -14 1 1 1681.60 1674.90 120.15 o -13 1 1 228.28 251.35 20.75 o -12 1 1 215.95 223.91 16.80 o -11 1 1 193.76 189.72 15.56 o -10 1 1 351.85 335.83 14.64 o -9 1 1 12.97 7.83 3.11 o -8 1 1 12798.00 13094.55 208.75 o -7 1 1 786.89 655.45 39.70 o -6 1 1 15057.26 14538.95 113.20 o -5 1 1 5784.29 5709.00 58.95 o -4 1 1 3974.67 3596.58 50.07 o -3 1 1 215.82 193.71 8.48 o -1 1 1 2047.88 1663.46 20.38 o 1 1 1 769.05 668.16 6.35 o 2 1 1 30081.80 26287.59 330.97 o 3 1 1 5774.25 5505.50 40.87 o 4 1 1 6172.17 5537.28 35.91 o 5 1 1 2567.20 2196.31 44.95 o 6 1 1 9266.16 8306.98 98.28 o 7 1 1 2029.35 1955.60 64.25 o 8 1 1 5665.91 5639.98 70.67 o 9 1 1 598.87 610.86 28.29 o 10 1 1 47.73 54.43 18.99 o 11 1 1 486.25 493.56 45.87 o 12 1 1 1314.82 1266.41 22.14 o 13 1 1 80.85 93.89 12.82 o 14 1 1 706.29 792.02 60.20 o 15 1 1 839.88 855.72 98.98 o 16 1 1 953.64 950.48 105.17 o 17 1 1 40.87 30.97 6.11 o -17 2 1 4.83 8.56 4.71 o -16 2 1 301.49 280.51 28.73 o -15 2 1 457.79 452.27 45.76 o -14 2 1 1644.00 1701.17 125.04 o -13 2 1 2139.75 2247.33 85.63 o -12 2 1 2744.98 2632.99 82.42 o -11 2 1 1390.84 1402.29 29.27 o -10 2 1 1355.63 1442.73 42.69 o -9 2 1 3019.15 3167.95 48.70 o -8 2 1 606.46 739.83 31.66 o -7 2 1 630.30 652.07 49.89 o -6 2 1 787.89 810.20 28.17 o -5 2 1 206.68 188.13 11.76 o -4 2 1 6045.09 5796.35 37.59 o -3 2 1 32711.31 32610.79 211.05 o -2 2 1 919.89 1068.14 15.01 o -1 2 1 3478.42 3231.58 34.40 o 0 2 1 5686.46 5256.99 45.51 o 1 2 1 14323.82 14103.41 92.14 o 2 2 1 3141.91 3060.71 37.19 o 3 2 1 6287.99 6123.25 39.41 o 4 2 1 165.85 164.75 7.83 o 5 2 1 184.60 199.67 11.68 o 6 2 1 2351.99 2464.69 73.08 o 7 2 1 2936.54 2975.93 55.17 o 8 2 1 824.28 893.95 41.44 o 9 2 1 3096.22 3015.81 51.04 o 10 2 1 2241.72 2233.62 53.07 o 11 2 1 2182.00 2185.43 57.12 o 12 2 1 4601.01 4853.59 131.31 o 13 2 1 2379.83 2536.41 77.09 o 14 2 1 1114.31 1060.43 79.74 o 15 2 1 67.18 69.60 16.45 o 16 2 1 1.44 9.77 6.99 o 17 2 1 15.79 18.17 6.45 o -16 3 1 186.85 186.81 29.52 o -15 3 1 773.57 739.51 70.61 o -14 3 1 667.94 730.52 52.88 o -13 3 1 18.54 21.37 6.69 o -12 3 1 36.18 31.13 4.25 o -11 3 1 0.94 11.61 6.74 o -10 3 1 807.02 946.51 57.17 o -9 3 1 1124.63 1207.57 51.22 o -8 3 1 1883.54 1966.16 46.95 o -7 3 1 3312.90 3349.30 34.63 o -6 3 1 1718.09 1576.41 31.90 o -5 3 1 6790.52 6255.38 102.44 o -4 3 1 12340.45 13051.00 88.18 o -3 3 1 5566.25 5433.66 65.51 o -2 3 1 1018.97 1023.06 16.50 o -1 3 1 807.80 796.92 10.51 o 0 3 1 218.26 217.56 32.06 o 1 3 1 484.76 407.08 10.60 o 2 3 1 5195.80 5250.45 34.78 o 3 3 1 5390.85 5128.76 38.03 o 4 3 1 5993.39 5878.02 34.04 o 5 3 1 9135.76 9073.06 66.52 o 6 3 1 1442.03 1349.08 83.21 o 7 3 1 9460.67 9446.76 104.44 o 8 3 1 645.44 686.37 27.01 o 9 3 1 2131.12 2244.15 47.13 o 10 3 1 32.47 41.53 4.29 o 11 3 1 0.49 10.85 8.64 o 12 3 1 12.18 7.93 3.30 o 13 3 1 513.14 493.39 32.07 o 14 3 1 110.90 122.93 10.56 o 15 3 1 1508.28 1557.29 59.53 o 16 3 1 157.00 141.46 18.60 o -16 4 1 36.11 43.93 7.77 o -15 4 1 17.41 10.69 7.86 o -14 4 1 1642.02 1857.91 98.45 o -13 4 1 1.02 51.27 21.52 o -12 4 1 3309.68 3865.99 101.02 o -11 4 1 42.12 96.67 13.20 o -10 4 1 3957.02 4136.55 107.38 o -9 4 1 0.83 4.36 3.91 o -8 4 1 2883.19 3065.54 50.53 o -7 4 1 711.63 774.23 53.74 o -6 4 1 385.25 441.81 19.51 o -5 4 1 1685.14 1812.24 33.43 o -4 4 1 4138.63 3985.66 49.17 o -3 4 1 911.17 936.19 15.52 o -2 4 1 23780.16 24337.17 230.44 o -1 4 1 54.22 64.56 3.42 o 0 4 1 20338.46 20261.61 159.20 o 1 4 1 124.06 126.37 6.64 o 2 4 1 6423.65 6312.65 48.66 o 3 4 1 4414.61 4857.76 51.05 o 4 4 1 4790.65 5001.63 58.85 o 5 4 1 12.13 8.35 1.56 o 6 4 1 1223.45 1216.60 78.26 o 7 4 1 269.87 293.99 23.93 o 8 4 1 4631.70 4927.77 73.68 o 9 4 1 388.36 452.33 20.99 o 10 4 1 8260.48 9325.60 246.64 o 11 4 1 220.69 255.17 26.50 o 12 4 1 2207.85 2384.17 97.94 o 13 4 1 136.80 150.11 14.73 o 14 4 1 869.60 806.77 64.81 o 15 4 1 81.85 81.03 15.33 o 16 4 1 15.86 24.81 8.40 o -15 5 1 268.41 239.18 28.38 o -14 5 1 180.66 160.87 12.34 o -13 5 1 18.18 11.45 4.41 o -12 5 1 73.23 81.45 10.09 o -11 5 1 308.60 339.04 18.83 o -10 5 1 3.11 11.53 5.10 o -9 5 1 2757.06 2910.80 82.29 o -8 5 1 349.68 373.32 22.95 o -7 5 1 3034.36 3056.28 56.13 o -6 5 1 953.47 959.45 36.07 o -5 5 1 2280.71 2260.55 45.48 o -4 5 1 100.38 95.31 5.60 o -3 5 1 2204.62 2095.43 42.01 o -2 5 1 151.46 125.81 6.85 o -1 5 1 4406.78 4580.55 42.42 o 0 5 1 180.68 188.73 8.13 o 1 5 1 1390.43 1335.23 23.72 o 2 5 1 916.17 894.74 18.47 o 3 5 1 1739.00 1735.01 26.57 o 4 5 1 588.09 607.23 27.34 o 5 5 1 6382.40 6388.00 76.06 o 6 5 1 928.82 879.54 45.71 o 7 5 1 5539.58 5690.78 90.44 o 8 5 1 354.05 394.31 24.15 o 9 5 1 2737.78 2947.66 73.81 o 10 5 1 41.77 43.64 5.20 o 11 5 1 106.01 123.16 9.49 o 12 5 1 90.90 93.91 8.20 o 13 5 1 191.75 171.44 12.20 o 14 5 1 34.11 28.79 5.15 o 15 5 1 1785.21 1715.94 182.97 o -14 6 1 403.35 376.55 31.53 o -13 6 1 232.57 231.67 16.99 o -12 6 1 1478.95 1635.06 71.51 o -11 6 1 999.14 1051.61 62.86 o -10 6 1 2402.76 2656.36 85.64 o -9 6 1 97.55 115.74 10.98 o -8 6 1 97.36 104.88 8.72 o -7 6 1 620.85 660.08 33.93 o -6 6 1 122.99 130.16 8.85 o -5 6 1 596.71 614.93 26.23 o -4 6 1 1711.41 1749.56 57.35 o -3 6 1 2983.21 2996.88 50.80 o -2 6 1 5708.77 5825.96 73.36 o -1 6 1 1314.10 1288.94 40.15 o 0 6 1 8450.36 8681.88 122.90 o 1 6 1 4000.26 4101.56 51.95 o 2 6 1 2967.15 3047.23 35.86 o 3 6 1 338.03 341.48 15.37 o 4 6 1 855.21 857.16 30.16 o 5 6 1 12.13 11.97 2.45 o 6 6 1 11.74 8.57 1.83 o 7 6 1 105.79 95.39 6.33 o 8 6 1 1871.94 1989.31 97.27 o 9 6 1 1171.67 1264.33 53.26 o 10 6 1 2550.64 2787.31 102.14 o 11 6 1 668.96 717.22 52.99 o 12 6 1 1117.03 1209.82 72.48 o 13 6 1 467.50 514.32 40.84 o 14 6 1 514.19 455.79 48.86 o -13 7 1 92.90 64.94 9.25 o -12 7 1 0.18 8.11 5.66 o -11 7 1 10.66 6.85 4.42 o -10 7 1 635.36 681.20 36.59 o -9 7 1 379.99 378.30 25.45 o -8 7 1 1563.27 1534.93 91.16 o -7 7 1 1544.26 1570.43 70.42 o -6 7 1 3858.14 3650.75 240.88 o -5 7 1 606.79 620.20 35.38 o -4 7 1 1811.18 1785.64 61.49 o -3 7 1 1220.66 1232.40 46.94 o -2 7 1 229.21 239.55 13.92 o -1 7 1 170.04 186.72 10.91 o 0 7 1 0.23 1.83 1.13 o 1 7 1 197.82 183.77 15.13 o 2 7 1 1656.14 1698.99 67.02 o 3 7 1 266.89 283.07 13.52 o 4 7 1 4944.58 5106.03 99.84 o 5 7 1 2278.97 2250.81 92.58 o 6 7 1 1580.74 1647.24 52.11 o 7 7 1 812.62 852.51 39.43 o 8 7 1 759.82 756.43 37.12 o 9 7 1 587.62 593.02 32.00 o 10 7 1 499.17 487.15 29.96 o 11 7 1 1.69 9.66 3.73 o 12 7 1 84.01 72.87 7.00 o 13 7 1 335.48 334.84 31.78 o -12 8 1 198.17 158.18 15.70 o -11 8 1 1144.58 1108.93 82.54 o -10 8 1 11.52 12.72 3.95 o -9 8 1 2342.48 2423.54 102.15 o -8 8 1 3.28 9.96 3.69 o -7 8 1 157.47 163.19 11.99 o -6 8 1 252.54 239.88 20.94 o -5 8 1 156.93 160.26 12.73 o -4 8 1 61.22 57.76 5.13 o -3 8 1 3694.34 3817.36 87.97 o -2 8 1 218.17 247.64 13.98 o -1 8 1 5670.29 5911.04 119.85 o 0 8 1 50.65 54.81 5.30 o 1 8 1 3308.89 3475.86 91.87 o 2 8 1 326.45 357.01 18.74 o 3 8 1 2791.90 3103.17 93.82 o 4 8 1 19.16 20.95 6.47 o 5 8 1 253.95 257.82 17.92 o 6 8 1 29.17 25.19 3.21 o 7 8 1 1661.08 1685.85 82.71 o 8 8 1 50.17 58.87 7.32 o 9 8 1 1010.66 982.20 58.67 o 10 8 1 29.09 24.46 4.84 o 11 8 1 2127.17 2333.88 114.98 o -10 9 1 152.38 133.86 11.82 o -9 9 1 119.93 117.82 10.12 o -8 9 1 1283.99 1256.96 67.25 o -7 9 1 89.62 81.77 9.96 o -6 9 1 1418.61 1494.64 72.71 o -5 9 1 101.00 87.52 8.31 o -4 9 1 3062.65 3122.63 115.21 o -3 9 1 377.64 377.43 22.27 o -2 9 1 13.70 14.21 3.63 o -1 9 1 4.35 3.83 3.18 o 0 9 1 0.46 3.97 2.69 o 1 9 1 241.02 237.17 13.25 o 2 9 1 702.97 792.54 41.20 o 3 9 1 50.44 47.46 7.78 o 4 9 1 1672.13 1701.05 78.07 o 5 9 1 34.25 35.82 4.48 o 6 9 1 1728.96 1709.46 52.41 o 7 9 1 100.75 101.83 11.03 o 8 9 1 725.89 688.10 45.21 o 9 9 1 2.89 8.76 4.22 o 10 9 1 85.87 83.71 9.43 o -7 10 1 78.77 66.09 6.93 o -6 10 1 15.84 13.80 3.26 o -5 10 1 135.52 142.43 10.98 o -4 10 1 153.91 146.74 12.93 o -3 10 1 1195.18 1115.62 59.82 o -2 10 1 260.50 280.91 17.14 o -1 10 1 1904.29 1915.73 92.43 o 0 10 1 223.14 230.76 20.15 o 1 10 1 1470.28 1487.99 61.10 o 2 10 1 112.60 118.68 9.36 o 3 10 1 261.14 258.25 20.43 o 4 10 1 31.97 29.63 6.23 o 5 10 1 10.77 11.98 3.89 o 6 10 1 6.45 7.62 3.45 o 7 10 1 452.28 396.44 26.93 o -2 11 1 611.17 535.68 40.26 o -1 11 1 91.33 77.65 8.38 o 0 11 1 51.27 51.07 5.03 o 1 11 1 271.89 208.15 20.89 o 2 11 1 219.30 177.94 15.40 o -16 0 2 293.78 316.08 37.18 o -14 0 2 3744.37 4024.60 193.88 o -12 0 2 7337.86 7751.71 319.46 o -10 0 2 11219.39 11396.65 175.32 o -8 0 2 300.87 221.93 22.99 o -6 0 2 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