data_2019500 _cell_angle_alpha 90.000 _cell_angle_beta 92.763 _cell_angle_gamma 90.000 _cell_length_a 31.9680 _cell_length_b 4.3558 _cell_length_c 13.0458 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file ky3047IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' DCBAAMM' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.86 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 6 0 0 830.28 855.95 41.92 o 8 0 0 8411.46 8289.06 183.54 o 10 0 0 39990.14 39289.38 665.54 o 12 0 0 5162.56 5695.20 162.31 o 14 0 0 235.77 321.20 43.70 o 16 0 0 53689.63 53979.03 935.26 o 18 0 0 12001.84 12486.63 315.47 o 20 0 0 821.99 684.14 68.25 o 22 0 0 8.27 24.62 33.11 o 24 0 0 6676.06 5902.75 223.77 o 26 0 0 3824.94 3734.35 183.12 o 28 0 0 1807.69 1672.38 127.68 o 30 0 0 14.48 21.52 36.37 o 32 0 0 1765.77 1927.54 147.11 o 34 0 0 1279.88 1427.95 131.44 o 36 0 0 315.29 294.21 61.72 o 38 0 0 39.73 64.96 47.12 o 1 1 0 1267.20 1414.90 24.54 o 3 1 0 1540.18 1595.65 27.29 o 5 1 0 16502.62 17402.45 208.54 o 7 1 0 399.65 270.69 17.21 o 9 1 0 19.79 -9.83 23.42 o 11 1 0 10031.25 10209.34 251.75 o 13 1 0 2720.20 3127.54 85.84 o 15 1 0 2202.00 2091.83 73.85 o 17 1 0 1408.20 1516.12 66.15 o 19 1 0 1936.22 1631.17 72.94 o 21 1 0 55.01 19.47 21.29 o 23 1 0 101.61 147.40 28.26 o 25 1 0 49.36 69.24 27.39 o 27 1 0 2097.12 1885.16 100.42 o 29 1 0 185.85 248.13 38.56 o 31 1 0 483.55 444.63 51.71 o 33 1 0 11.56 -20.30 33.08 o 35 1 0 1631.43 1692.22 197.94 o 37 1 0 602.63 699.67 70.84 o 0 2 0 4182.27 4416.55 114.02 o 2 2 0 2644.88 3109.73 67.92 o 4 2 0 16087.97 15547.98 165.46 o 6 2 0 2515.89 2451.81 58.41 o 8 2 0 1173.25 1217.82 34.10 o 10 2 0 2345.86 2527.18 63.14 o 12 2 0 6791.64 6193.59 182.90 o 14 2 0 3966.88 4108.02 149.18 o 16 2 0 130.54 124.29 32.16 o 18 2 0 463.94 479.40 55.54 o 20 2 0 4079.24 3917.15 170.93 o 22 2 0 1475.16 1448.27 106.20 o 24 2 0 27.35 0.42 26.74 o 26 2 0 1662.14 1618.21 123.28 o 28 2 0 2002.26 1982.89 140.64 o 30 2 0 4039.08 3631.35 198.00 o 32 2 0 252.66 177.35 51.13 o 34 2 0 263.59 200.27 52.39 o 36 2 0 240.63 243.52 64.68 o 1 3 0 562.88 566.74 30.68 o 3 3 0 913.47 963.11 35.89 o 5 3 0 0.19 12.81 9.45 o 7 3 0 4259.57 4212.39 102.80 o 9 3 0 567.00 585.25 39.82 o 11 3 0 1.07 15.49 14.50 o 13 3 0 1679.27 1792.24 79.38 o 15 3 0 152.35 146.00 37.56 o 17 3 0 26.00 8.88 30.27 o 19 3 0 498.55 536.01 89.65 o 21 3 0 115.06 110.57 29.19 o 23 3 0 1904.33 1833.18 117.86 o 25 3 0 48.51 82.43 31.81 o 27 3 0 252.21 275.59 41.36 o 29 3 0 251.14 254.25 63.04 o 31 3 0 969.96 1079.22 79.85 o 0 4 0 836.79 803.54 88.15 o 2 4 0 526.72 534.81 50.74 o 4 4 0 943.56 1085.26 51.14 o 6 4 0 301.12 316.93 84.93 o 8 4 0 552.04 552.45 45.93 o 10 4 0 193.36 285.35 46.69 o 12 4 0 1428.16 1560.08 108.60 o 14 4 0 1392.67 1538.78 112.03 o 16 4 0 95.53 28.38 24.73 o 18 4 0 232.05 162.52 44.64 o 20 4 0 8.89 20.60 32.78 o 22 4 0 486.25 469.59 75.54 o 24 4 0 80.43 97.55 40.72 o 26 4 0 0.95 19.84 38.39 o 1 5 0 20.89 52.35 25.28 o 3 5 0 109.14 114.42 35.36 o 5 5 0 29.32 67.55 39.76 o 7 5 0 37.22 27.45 37.62 o 9 5 0 81.91 79.99 35.58 o 11 5 0 15.62 -50.92 42.74 o 13 5 0 56.93 3.89 34.70 o -37 1 1 1280.09 1222.02 90.59 o -35 1 1 345.96 330.24 47.42 o -33 1 1 1860.54 1715.65 102.01 o -31 1 1 55.34 100.34 36.23 o -29 1 1 343.15 495.50 53.27 o -27 1 1 1577.81 1523.67 85.23 o -25 1 1 1456.19 1362.16 77.38 o -23 1 1 8732.99 8791.18 200.90 o -21 1 1 74.52 31.39 51.32 o -19 1 1 4802.93 4949.54 131.73 o -17 1 1 85.72 67.71 20.42 o -15 1 1 421.33 426.12 34.41 o -13 1 1 12462.67 12796.86 395.17 o -11 1 1 6649.02 6871.32 130.21 o -9 1 1 381.17 349.67 19.48 o -7 1 1 14139.88 13942.59 139.76 o -5 1 1 680.02 751.53 17.46 o -3 1 1 13251.42 13484.02 121.65 o -1 1 1 1681.72 1732.21 56.37 o 1 1 1 12381.44 13293.35 203.85 o 3 1 1 27327.31 27765.85 265.29 o 5 1 1 25881.95 25858.35 308.76 o 7 1 1 1056.65 1128.24 35.18 o 9 1 1 12508.22 12304.17 333.07 o 11 1 1 4512.82 4718.32 138.63 o 13 1 1 13373.22 14332.49 311.00 o 15 1 1 47.39 34.69 45.51 o 17 1 1 9.33 42.28 21.42 o 19 1 1 758.20 744.57 66.45 o 21 1 1 260.51 239.76 32.78 o 23 1 1 299.29 326.20 42.86 o 25 1 1 0.99 9.62 31.57 o 27 1 1 1631.59 1405.50 81.50 o 29 1 1 49.21 58.61 31.95 o 31 1 1 276.42 143.10 39.59 o 33 1 1 151.70 158.13 37.97 o 35 1 1 206.48 176.12 38.36 o 37 1 1 460.21 386.69 54.65 o -36 2 1 5.33 56.43 39.74 o -34 2 1 60.51 121.73 45.52 o -32 2 1 336.04 316.60 67.09 o -30 2 1 5.05 65.30 41.63 o -28 2 1 1950.51 1858.09 139.32 o -26 2 1 986.85 755.09 85.65 o -24 2 1 91.44 63.79 36.22 o -22 2 1 20.31 7.88 24.85 o -20 2 1 465.59 473.18 61.33 o -18 2 1 7.20 13.58 24.55 o -16 2 1 1098.19 1110.84 80.62 o -14 2 1 119.71 122.02 32.34 o -12 2 1 9539.87 9796.66 251.42 o -10 2 1 2441.45 2702.12 111.95 o -8 2 1 1862.25 2136.54 77.07 o -6 2 1 2986.36 3158.67 88.59 o -4 2 1 279.59 319.54 17.07 o -2 2 1 3354.71 3129.89 101.89 o 0 2 1 6646.34 6651.70 106.11 o 2 2 1 74.83 57.12 12.36 o 4 2 1 10499.59 10365.78 142.73 o 6 2 1 2514.85 2266.31 66.43 o 8 2 1 9.24 5.73 4.98 o 10 2 1 1243.52 1223.54 33.01 o 12 2 1 2908.19 2942.68 88.77 o 14 2 1 842.23 687.59 32.47 o 16 2 1 4393.87 4403.51 159.14 o 18 2 1 238.37 263.28 42.94 o 20 2 1 1554.58 1565.48 102.83 o 22 2 1 3662.89 3488.65 164.14 o 24 2 1 774.46 805.79 82.13 o 26 2 1 965.95 1032.93 97.30 o 28 2 1 477.61 556.74 76.16 o 30 2 1 136.56 136.09 47.44 o 32 2 1 800.78 627.40 83.60 o 34 2 1 213.69 157.42 51.41 o 36 2 1 414.09 472.20 79.95 o -31 3 1 81.33 140.01 47.20 o -29 3 1 277.34 349.31 65.89 o -27 3 1 79.27 81.04 36.66 o -25 3 1 185.10 258.07 53.73 o -23 3 1 5.52 54.13 37.00 o -21 3 1 1183.28 1208.57 98.88 o -19 3 1 62.24 117.61 35.24 o -17 3 1 68.76 105.25 33.71 o -15 3 1 396.08 346.65 39.76 o -13 3 1 199.29 195.26 28.32 o -11 3 1 180.63 158.61 26.43 o -9 3 1 228.58 232.20 23.40 o -7 3 1 59.53 69.87 14.08 o -5 3 1 192.30 180.96 17.87 o -3 3 1 848.70 952.63 36.72 o -1 3 1 170.87 183.49 19.27 o 1 3 1 250.04 286.17 20.19 o 3 3 1 499.48 553.33 26.01 o 5 3 1 88.72 93.89 11.52 o 7 3 1 510.35 453.73 32.71 o 9 3 1 578.56 627.80 39.55 o 11 3 1 1228.74 1204.98 90.29 o 13 3 1 735.96 788.00 48.64 o 15 3 1 39.65 54.24 20.27 o 17 3 1 1106.16 1057.50 60.74 o 19 3 1 335.36 356.05 38.84 o 21 3 1 416.65 446.92 60.51 o 23 3 1 724.85 683.24 54.91 o 25 3 1 5.52 28.10 20.15 o 27 3 1 39.94 57.82 25.63 o 29 3 1 298.88 372.34 83.83 o 31 3 1 57.64 21.74 44.74 o -26 4 1 1.39 -9.95 36.38 o -24 4 1 258.29 259.14 57.73 o -22 4 1 8.87 -48.18 39.11 o -20 4 1 48.32 78.64 40.48 o -18 4 1 62.79 5.58 24.20 o -16 4 1 810.35 806.01 85.06 o -14 4 1 266.20 374.90 48.99 o -12 4 1 747.02 724.46 65.09 o -10 4 1 4.41 15.50 15.57 o -8 4 1 307.78 333.78 36.46 o -6 4 1 2230.05 2186.27 101.36 o -4 4 1 118.72 95.27 25.86 o -2 4 1 94.44 64.46 35.51 o 0 4 1 218.87 241.46 36.47 o 2 4 1 895.24 974.82 56.19 o 4 4 1 1686.76 1695.82 87.15 o 6 4 1 86.05 105.12 39.89 o 8 4 1 1179.21 1116.61 85.37 o 10 4 1 1430.29 1500.91 104.89 o 12 4 1 640.16 672.99 74.48 o 14 4 1 367.98 323.01 55.69 o 16 4 1 239.74 251.41 50.28 o 18 4 1 1158.34 993.74 100.13 o 20 4 1 235.54 279.45 60.91 o 22 4 1 4.87 63.33 41.79 o 24 4 1 146.87 190.79 55.18 o 26 4 1 847.62 706.36 96.48 o -13 5 1 131.29 75.98 39.28 o -11 5 1 366.05 553.35 86.87 o -9 5 1 1185.28 1410.92 129.87 o -7 5 1 230.09 240.62 60.22 o -5 5 1 2.17 -51.82 33.43 o -3 5 1 0.37 -12.19 25.06 o -1 5 1 303.10 410.13 52.22 o 1 5 1 66.07 56.96 25.88 o 3 5 1 204.40 264.65 60.66 o 5 5 1 11.42 -22.90 37.37 o 7 5 1 247.73 390.73 75.43 o 9 5 1 216.02 236.29 58.02 o 11 5 1 123.88 228.57 59.47 o 13 5 1 11.45 62.29 39.27 o -38 0 2 86.41 116.37 55.72 o -36 0 2 849.50 1073.05 121.42 o -34 0 2 4349.58 4138.25 227.39 o -32 0 2 210.70 176.40 49.74 o -30 0 2 350.80 383.55 68.17 o -28 0 2 122.90 256.84 61.92 o -26 0 2 807.78 814.69 88.41 o -24 0 2 33.22 94.36 45.79 o -22 0 2 5262.15 5379.01 208.69 o -20 0 2 6946.88 6997.42 233.77 o -18 0 2 2510.28 2383.65 123.59 o -16 0 2 288.97 229.07 43.99 o -14 0 2 2692.35 3499.52 133.91 o -12 0 2 17288.37 17970.27 366.90 o -10 0 2 40525.59 41466.47 705.06 o -8 0 2 1541.50 1755.79 74.58 o -6 0 2 6253.48 6045.74 139.98 o -4 0 2 10797.35 11329.86 213.33 o -2 0 2 8560.08 8553.04 163.82 o 0 0 2 3332.64 3643.08 83.73 o 2 0 2 9814.14 9641.82 177.36 o 4 0 2 3417.88 3212.64 83.39 o 6 0 2 689.04 720.39 39.35 o 8 0 2 5917.40 5823.36 101.97 o 10 0 2 6982.92 6504.31 167.66 o 12 0 2 17326.93 16441.89 341.48 o 14 0 2 1386.62 1750.30 91.42 o 16 0 2 2522.82 2509.82 116.33 o 18 0 2 1190.82 1320.40 88.12 o 20 0 2 4742.53 4430.68 176.54 o 22 0 2 413.24 338.25 54.41 o 24 0 2 117.37 88.75 38.35 o 26 0 2 1137.35 1084.40 96.82 o 28 0 2 6716.13 6624.57 261.75 o 30 0 2 0.83 -9.98 30.10 o 32 0 2 232.34 135.10 50.39 o 34 0 2 528.52 428.13 77.64 o 36 0 2 1619.40 1537.52 141.41 o 38 0 2 3162.52 3239.52 211.45 o -37 1 2 230.43 304.07 52.14 o -35 1 2 130.40 112.10 33.23 o -33 1 2 1639.02 1752.17 103.05 o -31 1 2 139.33 188.31 39.00 o -29 1 2 860.81 953.95 70.59 o -27 1 2 322.56 452.11 57.62 o -25 1 2 4457.66 4380.09 196.14 o -23 1 2 7419.38 6960.17 222.61 o -21 1 2 472.43 439.56 50.76 o -19 1 2 63.09 16.72 19.07 o -17 1 2 7648.97 7566.67 161.64 o -15 1 2 8558.32 8667.65 190.03 o -13 1 2 4.64 16.88 16.49 o -11 1 2 8213.28 7833.18 144.36 o -9 1 2 1146.06 812.96 38.20 o -7 1 2 37849.75 37569.86 357.50 o -5 1 2 1641.51 1905.47 33.93 o -3 1 2 2499.08 2266.14 32.84 o -1 1 2 13431.06 13393.78 177.23 o 1 1 2 46732.20 47535.51 1217.95 o 3 1 2 20027.76 19765.60 361.15 o 5 1 2 14211.40 14114.47 146.77 o 7 1 2 1774.53 1927.32 31.71 o 9 1 2 15628.52 15073.96 171.62 o 11 1 2 896.53 853.46 41.05 o 13 1 2 1459.46 1509.78 77.62 o 15 1 2 166.37 181.97 32.93 o 17 1 2 8094.70 7800.74 224.49 o 19 1 2 5937.87 5571.23 191.46 o 21 1 2 23.67 48.26 29.52 o 23 1 2 1813.22 1946.03 119.69 o 25 1 2 2561.94 2252.38 135.17 o 27 1 2 2379.40 2182.66 140.00 o 29 1 2 3.13 125.64 44.48 o 31 1 2 56.79 5.69 30.67 o 33 1 2 2.74 -1.09 34.90 o 35 1 2 594.81 545.53 84.90 o 37 1 2 49.23 66.69 39.98 o -36 2 2 261.88 223.68 44.51 o -34 2 2 99.34 78.93 30.45 o -32 2 2 190.89 173.69 40.12 o -30 2 2 1528.46 1455.83 90.92 o -28 2 2 532.51 553.91 61.80 o -26 2 2 222.31 219.31 47.48 o -24 2 2 1.51 -7.83 20.78 o -22 2 2 544.72 542.94 67.15 o -20 2 2 954.64 995.68 89.16 o -18 2 2 2330.79 2422.15 101.03 o -16 2 2 287.48 372.38 41.18 o -14 2 2 1915.05 1789.40 102.20 o -12 2 2 2285.99 2718.80 121.80 o -10 2 2 973.44 1209.73 49.98 o -8 2 2 3562.05 3825.87 119.37 o -6 2 2 6621.36 6880.85 172.24 o -4 2 2 751.87 671.85 26.32 o -2 2 2 5009.74 5217.98 80.42 o 0 2 2 242.27 361.88 18.00 o 2 2 2 2330.09 2113.80 120.91 o 4 2 2 353.99 325.05 20.22 o 6 2 2 4333.87 4567.31 90.03 o 8 2 2 4318.13 4043.79 89.48 o 10 2 2 1601.59 1574.25 84.88 o 12 2 2 923.34 832.55 37.46 o 14 2 2 459.48 346.54 19.99 o 16 2 2 2004.03 2038.95 77.43 o 18 2 2 657.69 718.96 49.12 o 20 2 2 463.11 466.73 59.01 o 22 2 2 80.37 113.65 26.40 o 24 2 2 3158.42 3211.52 116.82 o 26 2 2 31.80 55.87 25.11 o 28 2 2 74.17 128.60 64.17 o 30 2 2 32.08 23.12 21.14 o 32 2 2 297.87 361.59 47.30 o 34 2 2 610.77 574.72 62.23 o -31 3 2 723.04 650.54 90.51 o -29 3 2 2013.23 1669.90 138.26 o -27 3 2 405.70 343.29 62.64 o -25 3 2 0.39 21.16 29.81 o -23 3 2 252.46 248.40 52.11 o -21 3 2 2160.69 2210.45 138.71 o -19 3 2 2662.91 2342.75 138.87 o -17 3 2 11.46 16.80 25.68 o -15 3 2 231.70 332.43 51.84 o -13 3 2 3548.06 3254.53 149.97 o -11 3 2 4789.33 5198.09 122.34 o -9 3 2 696.88 665.36 39.43 o -7 3 2 729.86 702.22 30.63 o -5 3 2 121.42 124.66 17.82 o -3 3 2 12346.42 12315.30 148.87 o -1 3 2 1847.22 1935.54 61.08 o 1 3 2 45.46 58.50 13.28 o 3 3 2 871.73 857.09 27.34 o 5 3 2 2512.43 2420.41 68.86 o 7 3 2 4345.82 4404.54 101.04 o 9 3 2 82.87 106.47 18.66 o 11 3 2 22.05 24.69 14.94 o 13 3 2 6715.96 6727.89 253.17 o 15 3 2 5974.79 6102.52 145.87 o 17 3 2 265.71 245.17 52.03 o 19 3 2 658.27 628.31 84.13 o 21 3 2 1567.29 1606.12 111.84 o 23 3 2 670.17 737.04 57.01 o 25 3 2 378.61 346.78 67.14 o 27 3 2 15.36 26.82 32.47 o 29 3 2 689.37 649.06 92.10 o 31 3 2 3661.80 3618.25 220.84 o -26 4 2 21.69 1.02 32.51 o -24 4 2 130.55 212.24 57.19 o -22 4 2 340.10 346.14 43.18 o -20 4 2 0.45 1.66 47.31 o -18 4 2 69.06 90.52 25.60 o -16 4 2 45.71 35.06 27.22 o -14 4 2 378.17 443.85 93.92 o -12 4 2 501.10 502.24 37.57 o -10 4 2 1097.66 1217.29 130.54 o -8 4 2 134.90 161.27 47.74 o -6 4 2 12.24 16.12 21.68 o -4 4 2 187.00 240.08 37.48 o -2 4 2 0.07 20.85 46.49 o 0 4 2 854.93 902.19 58.82 o 2 4 2 188.41 168.35 23.28 o 4 4 2 256.01 292.38 39.12 o 6 4 2 99.16 101.90 24.12 o 8 4 2 116.83 84.03 30.43 o 10 4 2 518.91 536.33 65.58 o 12 4 2 5.04 26.24 32.32 o 14 4 2 25.92 7.61 27.03 o 16 4 2 3.42 36.02 32.28 o 18 4 2 122.61 143.87 46.95 o 20 4 2 26.52 -7.83 25.64 o 22 4 2 223.07 206.50 56.42 o 24 4 2 154.05 122.54 56.10 o -13 5 2 59.91 55.24 38.72 o -11 5 2 71.46 87.55 46.93 o -9 5 2 130.00 211.71 55.42 o -7 5 2 834.69 703.80 91.19 o -5 5 2 21.12 7.61 35.00 o -3 5 2 82.02 47.76 22.90 o -1 5 2 1.50 13.77 21.86 o 1 5 2 566.63 800.46 99.40 o 3 5 2 125.45 271.59 65.50 o 5 5 2 252.99 254.79 57.29 o 7 5 2 275.73 447.73 78.85 o 9 5 2 335.32 520.79 82.82 o 11 5 2 104.08 149.60 48.80 o 13 5 2 0.19 31.03 27.43 o -37 1 3 33.83 97.66 36.00 o -35 1 3 428.88 645.90 67.98 o -33 1 3 62.26 137.38 39.88 o -31 1 3 0.45 55.10 34.30 o -29 1 3 532.11 589.66 56.50 o -27 1 3 3451.25 3364.66 131.98 o -25 1 3 155.70 145.10 29.14 o -23 1 3 39.92 28.66 22.11 o -21 1 3 7.47 15.67 42.92 o -19 1 3 5261.61 5010.89 134.16 o -17 1 3 34.31 87.20 23.37 o -15 1 3 1390.51 1210.64 57.97 o -13 1 3 4229.20 4842.57 114.10 o -11 1 3 1486.44 1418.33 55.08 o -9 1 3 12044.63 12148.71 154.32 o -7 1 3 54.82 47.12 8.50 o -5 1 3 99.56 152.97 9.47 o -3 1 3 13439.41 13495.55 122.70 o -1 1 3 719.60 977.78 26.36 o 1 1 3 58981.25 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