data_1543037 _cell_angle_alpha 90.000 _cell_angle_beta 92.478 _cell_angle_gamma 90.000 _cell_length_a 7.6398 _cell_length_b 10.8372 _cell_length_c 25.9816 _exptl_crystal_F_000 1304.00 _reflns_d_resolution_high 0.7975 _cod_data_source_file xu4005Isup2.hkl _cod_data_source_block I _shelx_title ' ykc07013_a.res in P2(1)/c, thin yellow needle' _shelx_refln_list_code 4 _shelx_f_calc_maximum 385.68 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 1 0 0 4818.38 4383.07 416.91 o 2 0 0 113377.46 100451.72 2792.12 o 3 0 0 30228.18 29619.89 867.13 o 4 0 0 18732.09 17371.69 1783.38 o 5 0 0 27975.01 29920.97 2688.33 o 6 0 0 5046.08 5109.71 440.25 o 7 0 0 6779.46 7558.46 842.68 o 8 0 0 5531.67 5793.32 718.68 o 9 0 0 522.11 650.50 229.98 o 1 1 0 93838.00 95144.89 1046.41 o 2 1 0 18181.51 16594.84 633.32 o 3 1 0 11732.19 13342.92 1348.43 o 4 1 0 51363.70 49753.20 2107.62 o 5 1 0 603.26 630.81 370.25 o 6 1 0 18999.66 20467.62 610.43 o 7 1 0 2539.17 2653.28 378.10 o 8 1 0 4413.09 5045.24 465.06 o 9 1 0 2834.18 2456.86 363.95 o 0 2 0 84571.89 85781.63 1707.61 o 1 2 0 9493.71 9689.19 368.26 o 2 2 0 47291.18 42700.03 1306.23 o 3 2 0 22723.42 21165.05 1750.46 o 4 2 0 10229.15 9506.38 964.50 o 5 2 0 16925.70 17547.54 1529.00 o 6 2 0 26.34 148.48 151.36 o 7 2 0 10985.08 12245.22 1108.03 o 8 2 0 1538.88 1322.94 401.03 o 9 2 0 483.48 963.69 265.71 o 1 3 0 32636.21 28610.37 1185.58 o 2 3 0 19785.24 19079.90 968.81 o 3 3 0 4354.04 3764.25 523.27 o 4 3 0 43482.65 42340.12 2943.31 o 5 3 0 668.69 484.60 334.71 o 6 3 0 12055.17 13209.26 614.04 o 7 3 0 1844.18 1842.49 470.18 o 8 3 0 3834.80 4081.39 581.01 o 9 3 0 2504.11 2517.72 350.61 o 0 4 0 28637.47 26019.26 1386.36 o 1 4 0 2154.26 2120.63 188.70 o 2 4 0 25069.65 23042.54 1342.66 o 3 4 0 20290.89 18631.04 1182.04 o 4 4 0 4605.84 4304.53 1007.52 o 5 4 0 7923.86 8937.24 445.61 o 6 4 0 469.74 439.45 155.57 o 7 4 0 5713.05 5925.44 790.67 o 8 4 0 1648.26 1651.46 364.64 o 9 4 0 274.53 51.49 106.21 o 1 5 0 6277.65 6025.80 532.52 o 2 5 0 2039.47 2108.88 349.07 o 3 5 0 1282.20 1093.07 287.63 o 4 5 0 1656.43 1242.43 382.20 o 5 5 0 36.85 69.25 129.27 o 6 5 0 2000.88 2584.24 289.30 o 7 5 0 392.30 521.56 289.37 o 8 5 0 46.91 114.88 153.52 o 0 6 0 1180.51 1193.21 396.84 o 1 6 0 2245.35 2371.89 441.42 o 2 6 0 18.44 38.58 188.61 o 3 6 0 615.07 727.05 262.79 o 4 6 0 383.81 439.09 163.70 o 5 6 0 64.42 282.39 205.32 o 6 6 0 706.32 808.23 212.57 o 7 6 0 21.03 177.78 224.70 o 8 6 0 2.23 188.91 242.00 o 1 7 0 83.55 280.86 227.95 o 2 7 0 739.62 790.88 301.41 o 3 7 0 2.43 -150.62 150.62 o 4 7 0 37.53 218.35 229.10 o 5 7 0 111.93 266.45 226.42 o 6 7 0 8.44 -95.50 181.32 o 7 7 0 171.02 574.79 280.39 o 0 8 0 6022.17 6417.09 840.52 o 1 8 0 5.21 78.50 169.43 o 2 8 0 436.75 442.35 184.43 o 3 8 0 2031.89 2340.58 334.13 o 4 8 0 603.36 617.40 217.24 o 5 8 0 1573.11 1548.59 363.18 o 6 8 0 7.53 241.55 227.79 o 1 9 0 4692.37 4609.60 413.66 o 2 9 0 4372.41 4763.72 589.24 o 3 9 0 220.56 13.52 200.36 o 4 9 0 6269.78 6269.95 653.58 o 5 9 0 62.29 -25.30 207.79 o 6 9 0 4188.46 4016.35 499.49 o 0 10 0 9663.68 9411.69 1220.20 o 1 10 0 540.47 234.27 249.82 o 2 10 0 4285.30 4222.90 459.18 o 3 10 0 8636.01 8236.16 719.34 o 4 10 0 2958.66 3256.07 427.76 o 5 10 0 5174.24 5364.84 500.65 o 1 11 0 7005.54 6056.52 601.74 o 2 11 0 1756.36 1552.62 269.28 o 3 11 0 2746.77 1872.56 295.10 o 4 11 0 7322.54 7097.13 775.30 o 3 12 0 7769.40 7071.55 682.34 o -9 1 1 79.47 152.26 176.51 o -8 1 1 206.19 249.84 363.28 o -7 1 1 670.85 777.60 198.32 o -6 1 1 902.02 1199.06 164.33 o -5 1 1 434.40 541.43 326.06 o -4 1 1 86.93 100.74 249.23 o -3 1 1 749.22 448.93 211.06 o -2 1 1 1301.99 1471.41 449.72 o -1 1 1 569.86 438.70 132.48 o 0 1 1 445.28 493.55 57.47 o 1 1 1 3926.36 3765.01 189.60 o 2 1 1 16356.98 16712.23 564.87 o 3 1 1 16.88 -21.47 109.99 o 4 1 1 3631.57 3505.79 549.71 o 5 1 1 59.44 -83.83 303.03 o 6 1 1 2018.73 2225.04 244.05 o 7 1 1 236.44 112.49 232.63 o 8 1 1 4.72 29.48 189.29 o 9 1 1 506.01 566.85 261.02 o -9 2 1 929.87 756.55 242.75 o -8 2 1 207.63 99.41 224.83 o -7 2 1 1590.49 2084.31 356.02 o -6 2 1 217.26 358.67 170.14 o -5 2 1 1152.36 1412.58 505.93 o -4 2 1 10575.31 9264.85 942.97 o -3 2 1 39.07 264.55 408.39 o -2 2 1 19164.92 18228.19 866.67 o -1 2 1 181.52 358.65 186.19 o 0 2 1 27480.79 27339.28 718.17 o 1 2 1 13621.47 13592.46 433.40 o 2 2 1 11684.29 11190.25 456.47 o 3 2 1 5915.65 6020.65 549.94 o 4 2 1 7.77 120.50 237.59 o 5 2 1 5483.63 6712.93 955.75 o 6 2 1 3136.66 3623.06 383.11 o 7 2 1 495.68 596.60 352.61 o 8 2 1 2291.84 2505.57 483.48 o 9 2 1 223.38 35.05 134.98 o -9 3 1 667.03 751.00 199.61 o -8 3 1 3760.45 3889.70 589.74 o -7 3 1 377.44 362.16 177.33 o -6 3 1 13998.58 15195.12 669.73 o -5 3 1 483.56 392.07 271.79 o -4 3 1 1269.35 1401.87 605.94 o -3 3 1 26210.21 22847.41 1233.55 o -2 3 1 1096.90 1180.19 268.10 o -1 3 1 9558.29 9028.45 460.93 o 0 3 1 13313.18 12758.73 590.43 o 1 3 1 5619.08 5563.31 311.93 o 2 3 1 47398.87 44994.00 1138.45 o 3 3 1 1785.06 1856.91 377.83 o 4 3 1 44219.66 48120.62 3129.69 o 5 3 1 823.03 529.50 312.22 o 6 3 1 8161.73 8698.16 500.57 o 7 3 1 2883.10 3352.92 632.95 o 8 3 1 427.42 586.62 311.03 o 9 3 1 3976.34 3981.28 431.26 o -9 4 1 962.52 776.77 211.27 o -8 4 1 1364.49 1451.93 338.74 o -7 4 1 8863.40 7892.73 955.95 o -6 4 1 2165.62 2323.80 263.34 o -5 4 1 9824.85 9320.08 492.82 o -4 4 1 16475.73 14625.83 1813.99 o -3 4 1 5786.11 5665.83 656.32 o -2 4 1 96133.01 91220.27 2720.34 o -1 4 1 842.59 1053.20 216.97 o 0 4 1 17870.16 17391.19 599.37 o 1 4 1 35678.38 36166.79 790.24 o 2 4 1 19425.73 17111.53 734.26 o 3 4 1 10558.28 9900.77 885.28 o 4 4 1 1497.11 1533.91 641.53 o 5 4 1 16735.36 19773.33 797.72 o 6 4 1 3158.72 3393.79 313.80 o 7 4 1 3381.59 3200.27 666.53 o 8 4 1 6438.62 6788.62 703.02 o 9 4 1 107.30 283.05 150.56 o -8 5 1 3239.21 3135.46 428.29 o -7 5 1 129.78 -202.21 218.35 o -6 5 1 15622.49 16971.25 677.36 o -5 5 1 2336.16 2568.56 274.32 o -4 5 1 6606.58 5331.44 775.25 o -3 5 1 32909.06 31482.40 1698.67 o -2 5 1 1944.22 2269.25 360.11 o -1 5 1 35609.92 37457.51 1786.66 o 0 5 1 22651.50 21836.00 594.49 o 1 5 1 18101.53 18756.23 1040.54 o 2 5 1 31195.06 31367.12 1233.45 o 3 5 1 78.87 -24.37 227.71 o 4 5 1 20800.20 20091.47 1514.46 o 5 5 1 1897.56 2029.61 237.78 o 6 5 1 7625.29 9478.45 595.64 o 7 5 1 6696.67 7069.87 789.88 o 8 5 1 472.17 443.12 229.40 o -8 6 1 236.22 222.00 176.06 o -7 6 1 6364.61 5692.99 708.78 o -6 6 1 1320.96 1642.37 216.20 o -5 6 1 17186.75 19932.86 872.85 o -4 6 1 19160.93 20282.33 817.76 o -3 6 1 3465.79 3778.98 545.81 o -2 6 1 47161.45 50614.52 1811.80 o -1 6 1 1341.80 1753.50 387.34 o 0 6 1 35272.67 36155.04 2756.16 o 1 6 1 17591.43 18522.77 1160.71 o 2 6 1 24159.47 26124.55 1307.29 o 3 6 1 17896.27 17680.01 1128.01 o 4 6 1 1583.59 1632.80 222.91 o 5 6 1 18242.97 20674.20 1441.47 o 6 6 1 4802.73 5283.11 450.84 o 7 6 1 1516.25 1527.21 429.83 o 8 6 1 7150.52 6123.20 563.37 o -7 7 1 3.63 282.75 235.24 o -6 7 1 14262.47 15227.02 949.92 o -5 7 1 2401.31 2928.85 455.19 o -4 7 1 7373.65 7504.97 552.87 o -3 7 1 19048.09 19519.68 821.62 o -2 7 1 3585.71 3854.90 617.71 o -1 7 1 22241.51 23280.60 1474.18 o 0 7 1 22526.18 25014.03 1503.82 o 1 7 1 26261.31 28790.01 1661.89 o 2 7 1 32217.99 33000.61 1768.06 o 3 7 1 1966.57 1922.57 265.84 o 4 7 1 19951.69 22153.36 918.92 o 5 7 1 5043.31 5113.05 552.04 o 6 7 1 6302.35 6911.84 630.96 o 7 7 1 6533.19 6149.02 630.37 o -6 8 1 647.36 579.68 249.94 o -5 8 1 10380.78 11754.00 857.67 o -4 8 1 6292.04 6432.38 665.04 o -3 8 1 3267.33 3437.57 395.21 o -2 8 1 24937.37 27012.04 1035.58 o -1 8 1 1260.58 1234.19 230.98 o 0 8 1 22640.09 26702.13 1301.12 o 1 8 1 16718.94 18672.07 861.01 o 2 8 1 8383.17 9225.36 608.38 o 3 8 1 14126.45 15084.05 783.14 o 4 8 1 391.04 382.38 242.44 o 5 8 1 9104.89 10126.89 777.89 o 6 8 1 1684.38 1617.40 331.33 o -6 9 1 5360.09 5792.15 740.05 o -5 9 1 1985.45 2508.85 406.60 o -4 9 1 5642.27 5406.11 629.26 o -3 9 1 7229.55 7267.12 722.52 o -2 9 1 500.50 281.22 205.73 o -1 9 1 2235.05 2823.22 341.99 o 0 9 1 4335.14 4985.99 521.39 o 1 9 1 7229.36 7618.48 602.37 o 2 9 1 6907.15 7330.76 691.21 o 3 9 1 1129.02 1330.96 362.64 o 4 9 1 8922.81 9382.88 784.94 o 5 9 1 1001.44 941.07 305.96 o 6 9 1 4369.71 4259.53 428.39 o -5 10 1 3799.61 3924.49 441.73 o -4 10 1 2130.97 1963.87 368.08 o -3 10 1 964.27 1131.18 320.46 o -2 10 1 5994.79 6439.15 542.25 o -1 10 1 35.21 -74.03 239.50 o 0 10 1 4656.22 4728.86 568.98 o 1 10 1 4331.84 4069.46 439.09 o 2 10 1 2848.87 2734.84 370.34 o 3 10 1 3458.18 3559.08 496.22 o 4 10 1 46.39 422.10 334.44 o 5 10 1 5252.48 5238.56 488.12 o -4 11 1 1790.16 2209.75 342.97 o -3 11 1 1460.36 1312.79 566.41 o -2 11 1 349.66 180.94 279.37 o -1 11 1 3119.05 3186.40 668.64 o 0 11 1 861.46 804.81 349.14 o 1 11 1 2690.20 2362.28 569.39 o 2 11 1 2283.00 2751.52 411.95 o 3 11 1 67.73 157.33 200.57 o 4 11 1 1434.57 1157.93 515.30 o 5 11 1 454.37 319.25 251.61 o -3 12 1 169.22 -136.29 227.68 o -2 12 1 243.99 127.86 189.94 o -1 12 1 26.30 452.27 304.21 o 0 12 1 433.57 193.46 207.45 o 1 12 1 910.92 1273.76 374.02 o 2 12 1 75.83 -70.42 230.26 o 3 12 1 431.30 31.07 163.14 o 4 12 1 40.43 -244.99 244.99 o -9 0 2 6395.76 6276.55 572.69 o -8 0 2 2.79 209.65 261.85 o -7 0 2 13255.39 14380.07 820.91 o -6 0 2 12572.72 14311.24 982.66 o -5 0 2 5570.36 7191.69 1318.79 o -4 0 2 48147.70 49118.68 2945.65 o -3 0 2 3341.50 3530.90 690.21 o -2 0 2 61798.97 66083.73 2242.17 o -1 0 2 20166.93 19715.45 860.68 o 0 0 2 10897.17 10064.41 403.38 o 1 0 2 63267.18 61544.46 1112.80 o 2 0 2 55554.62 58308.43 1543.45 o 3 0 2 98993.29 95890.34 3375.81 o 4 0 2 12899.92 12815.93 1503.12 o 5 0 2 14519.04 15958.83 1899.92 o 6 0 2 30390.14 32042.07 2062.67 o 7 0 2 332.26 325.49 291.76 o 8 0 2 7741.70 7852.93 834.81 o 9 0 2 1035.65 1016.12 263.59 o -9 1 2 8.69 24.42 152.99 o -8 1 2 10909.44 10986.37 666.61 o -7 1 2 913.69 1534.20 236.78 o -6 1 2 8837.95 9289.77 479.48 o -5 1 2 20905.19 23005.46 2058.59 o -4 1 2 4806.80 5500.82 707.90 o -3 1 2 10932.71 10336.92 804.72 o -2 1 2 23580.07 24105.81 1378.61 o -1 1 2 31634.70 30695.04 1000.56 o 0 1 2 66009.37 61749.27 819.26 o 1 1 2 301.88 337.45 77.97 o 2 1 2 148752.22 138907.44 1997.60 o 3 1 2 4470.11 4222.77 363.50 o 4 1 2 35946.81 35981.21 1785.63 o 5 1 2 28102.16 33270.04 1993.33 o 6 1 2 5001.31 5745.26 373.43 o 7 1 2 12165.86 12885.89 748.62 o 8 1 2 1143.00 1234.13 259.83 o 9 1 2 5927.86 5851.80 565.95 o -9 2 2 3727.11 3704.46 441.54 o -8 2 2 71.18 30.76 186.60 o -7 2 2 4800.41 5402.35 535.07 o -6 2 2 7338.72 8184.72 481.18 o -5 2 2 2636.09 3318.07 679.25 o -4 2 2 33067.21 30680.84 1703.19 o -3 2 2 1270.62 1025.61 415.60 o -2 2 2 58240.00 53209.88 1451.88 o -1 2 2 9042.24 8832.12 514.62 o 0 2 2 11344.76 11090.01 437.59 o 1 2 2 25224.98 24407.15 530.23 o 2 2 2 5233.08 5139.13 318.62 o 3 2 2 49291.55 49363.74 1547.48 o 4 2 2 13782.67 14536.50 1173.55 o 5 2 2 5452.82 5877.06 895.34 o 6 2 2 20073.90 23068.92 948.23 o 7 2 2 323.74 645.81 323.30 o 8 2 2 7157.50 8350.04 819.98 o 9 2 2 1210.60 1292.92 298.61 o -9 3 2 93.36 133.34 148.11 o -8 3 2 7733.34 7334.17 776.70 o -7 3 2 24.78 144.21 140.73 o -6 3 2 1998.83 2352.05 327.62 o -5 3 2 7130.06 7113.37 984.98 o -4 3 2 2733.13 2914.61 823.93 o -3 3 2 23689.09 21222.61 1173.25 o -2 3 2 25734.94 22990.84 1053.00 o -1 3 2 63381.73 62065.72 1196.03 o 0 3 2 30574.24 28186.48 665.58 o 1 3 2 5911.08 5210.24 337.24 o 2 3 2 51920.61 50753.58 1044.33 o 3 3 2 2019.15 2156.98 374.71 o 4 3 2 7523.02 7664.46 1292.83 o 5 3 2 7793.81 8936.20 1106.06 o 6 3 2 839.24 1078.24 225.29 o 7 3 2 12527.71 12559.08 1146.41 o 8 3 2 331.10 616.87 316.34 o 9 3 2 4686.16 4490.57 457.40 o -9 4 2 2314.57 1609.73 273.94 o -8 4 2 612.19 899.77 283.69 o -7 4 2 1562.30 1436.34 320.59 o -6 4 2 2071.51 2401.28 271.73 o -5 4 2 3472.66 3233.42 311.59 o -4 4 2 7526.72 6040.07 1195.21 o -3 4 2 33.84 -63.30 168.47 o -2 4 2 12742.53 11052.42 842.13 o -1 4 2 3340.83 3370.91 369.98 o 0 4 2 10988.58 10985.71 494.83 o 1 4 2 24324.49 23841.21 692.51 o 2 4 2 193.83 341.00 161.69 o 3 4 2 24548.17 23118.55 1309.51 o 4 4 2 5584.21 6066.71 1206.91 o 5 4 2 3246.12 3392.95 270.53 o 6 4 2 5962.38 7274.09 658.98 o 7 4 2 289.36 298.27 298.19 o 8 4 2 2890.17 2474.37 469.78 o 9 4 2 1900.72 1632.30 271.22 o -8 5 2 2272.49 2287.77 388.09 o -7 5 2 261.19 465.43 272.13 o -6 5 2 975.58 1000.35 184.21 o -5 5 2 465.25 622.35 169.66 o -4 5 2 807.01 616.92 313.34 o -3 5 2 515.54 223.11 196.18 o -2 5 2 2352.57 2117.82 342.61 o -1 5 2 1086.34 905.16 245.42 o 0 5 2 1414.66 1029.24 181.28 o 1 5 2 325.85 163.95 160.71 o 2 5 2 10761.85 10143.48 708.11 o 3 5 2 31.72 157.01 171.46 o 4 5 2 2333.30 1994.64 481.93 o 5 5 2 4389.95 4603.73 347.45 o 6 5 2 98.51 75.60 155.10 o 7 5 2 1806.07 1972.40 459.19 o 8 5 2 450.87 125.62 157.46 o -8 6 2 58.11 125.18 188.97 o -7 6 2 410.19 821.53 262.74 o -6 6 2 70.57 135.12 120.68 o -5 6 2 2.45 255.05 189.12 o -4 6 2 81.82 146.48 130.53 o -3 6 2 0.49 153.50 244.73 o -2 6 2 4.55 115.22 196.63 o -1 6 2 989.94 779.93 273.23 o 0 6 2 2844.33 3239.74 498.46 o 1 6 2 529.16 378.51 245.80 o 2 6 2 62.19 141.86 150.02 o 3 6 2 68.95 97.97 190.59 o 4 6 2 3.85 -108.17 138.07 o 5 6 2 119.29 374.11 181.50 o 6 6 2 534.66 513.65 205.09 o 7 6 2 134.86 412.83 253.49 o 8 6 2 2.51 3.54 137.25 o -7 7 2 483.64 463.90 301.36 o -6 7 2 93.93 350.04 235.87 o -5 7 2 1297.13 1677.11 404.03 o -4 7 2 1.34 73.91 174.91 o -3 7 2 76.78 38.51 147.44 o -2 7 2 3789.23 4002.19 638.42 o -1 7 2 124.53 -82.61 284.83 o 0 7 2 508.63 658.47 281.30 o 1 7 2 1868.00 1939.65 453.31 o 2 7 2 1267.95 1565.47 411.88 o 3 7 2 34.38 -103.90 132.34 o 4 7 2 422.37 628.49 179.84 o 5 7 2 18.11 -238.80 238.80 o 6 7 2 35.69 314.82 214.06 o 7 7 2 5.77 244.45 230.06 o -6 8 2 948.75 1285.69 429.36 o -5 8 2 261.75 51.86 215.70 o -4 8 2 1157.19 1472.10 419.39 o -3 8 2 58.04 91.35 172.58 o -2 8 2 931.44 940.22 208.69 o -1 8 2 689.06 814.51 214.42 o 0 8 2 4728.08 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