# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' KAK225 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1093.94 _exptl_crystal_F_000 5472.00 _reflns_d_resolution_high 0.8378 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' _cell_length_a 41.2527 _cell_length_b 15.0570 _cell_length_c 20.8086 _cell_angle_alpha 90.000 _cell_angle_beta 106.106 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 1196694.75 1074243.13 32847.49 o 6 0 0 119646.16 128849.17 11229.47 o 8 0 0 254713.59 266336.59 13355.51 o 10 0 0 617776.50 565685.06 12505.16 o 12 0 0 360783.22 347196.53 13168.74 o 14 0 0 263008.50 248934.08 8910.20 o 16 0 0 995.21 1688.34 202.38 o 18 0 0 1243.80 840.53 188.52 o 20 0 0 106954.25 85715.81 2623.31 o 22 0 0 21260.05 22243.19 799.52 o 24 0 0 22405.63 16715.75 643.51 o 26 0 0 78243.80 87875.38 2639.16 o 28 0 0 84112.23 87512.03 3252.27 o 30 0 0 26263.49 27111.49 1094.25 o 32 0 0 515.62 1134.08 352.62 o 34 0 0 54628.02 62318.01 3729.59 o 36 0 0 2006.53 3702.46 664.54 o 38 0 0 13070.40 16152.50 1098.53 o 40 0 0 22321.92 28127.87 2034.32 o 42 0 0 9332.66 12233.05 1207.03 o 44 0 0 9856.55 12599.22 1030.72 o 46 0 0 2161.09 2875.17 773.04 o 3 1 0 760.21 41.48 57.34 o 5 1 0 26072.83 25016.03 653.00 o 7 1 0 2620.93 2211.03 142.90 o 9 1 0 89.40 219.87 78.98 o 11 1 0 13594.89 12795.01 403.77 o 13 1 0 2444.27 1889.05 108.59 o 15 1 0 7913.27 9461.29 279.71 o 17 1 0 67.10 105.78 79.36 o 19 1 0 15958.57 16628.57 365.09 o 21 1 0 64.37 198.81 92.53 o 23 1 0 14720.38 16210.36 417.78 o 25 1 0 98.58 253.21 133.53 o 27 1 0 119.27 239.64 142.54 o 29 1 0 564.92 736.97 198.13 o 31 1 0 10670.03 10829.04 475.92 o 33 1 0 4250.42 4507.97 467.97 o 35 1 0 181.41 136.90 270.99 o 37 1 0 626.35 1152.78 393.18 o 39 1 0 216.95 1037.42 583.17 o 41 1 0 1236.13 1607.53 469.61 o 43 1 0 317.12 652.14 450.42 o 45 1 0 742.73 1739.18 503.40 o 47 1 0 47.66 409.91 512.99 o 0 2 0 23296.15 16977.06 335.37 o 2 2 0 172674.14 152507.25 1186.26 o 4 2 0 443202.94 412056.78 5353.38 o 6 2 0 508607.78 526420.94 20158.77 o 8 2 0 188151.97 173897.27 2416.73 o 10 2 0 100095.83 89770.25 1272.02 o 12 2 0 719.24 1572.04 262.50 o 14 2 0 3053.51 2793.55 467.92 o 16 2 0 108895.80 95674.59 1959.79 o 18 2 0 2664.34 3197.46 177.03 o 20 2 0 7663.46 9245.38 240.85 o 22 2 0 5608.67 5006.67 179.17 o 24 2 0 9558.74 8003.33 280.41 o 26 2 0 4343.06 4160.91 329.29 o 28 2 0 832.07 1056.20 195.87 o 30 2 0 35945.74 37316.46 1032.41 o 32 2 0 862.81 2554.48 563.74 o 34 2 0 264.65 306.65 281.87 o 36 2 0 775.78 1410.64 370.85 o 38 2 0 10374.15 13122.59 698.29 o 40 2 0 15.89 521.24 467.89 o 42 2 0 756.19 1030.72 453.63 o 44 2 0 1702.44 2226.92 1030.72 o 46 2 0 74.79 495.22 484.22 o 1 3 0 8602.38 7947.51 198.66 o 3 3 0 2955.17 2881.63 171.91 o 5 3 0 232.61 170.17 86.11 o 7 3 0 4531.72 4282.55 176.31 o 9 3 0 1714.70 1645.19 145.20 o 11 3 0 14.29 36.97 111.12 o 13 3 0 730.18 965.49 144.81 o 15 3 0 8390.55 7316.06 249.47 o 17 3 0 4028.19 3990.63 156.99 o 19 3 0 5100.38 4947.91 209.09 o 21 3 0 1994.97 2296.82 148.07 o 23 3 0 40.57 36.05 121.39 o 25 3 0 177.04 317.05 167.97 o 27 3 0 24263.38 22791.78 759.92 o 29 3 0 35.93 82.92 192.56 o 31 3 0 4123.37 4366.16 271.27 o 33 3 0 1978.30 2346.90 293.30 o 35 3 0 6240.24 6408.54 450.30 o 37 3 0 1161.40 1652.46 622.84 o 39 3 0 2089.46 3031.98 388.34 o 41 3 0 39.80 632.11 439.88 o 43 3 0 131.68 620.40 447.98 o 45 3 0 278.73 567.40 589.95 o 0 4 0 55809.00 60488.61 647.87 o 2 4 0 2611.46 2425.55 517.45 o 4 4 0 140240.31 135825.11 4800.37 o 6 4 0 44588.68 46327.23 490.49 o 8 4 0 28301.55 31238.12 414.12 o 10 4 0 315658.28 309547.13 8411.13 o 12 4 0 8554.12 6228.20 329.53 o 14 4 0 150848.98 160144.20 3778.20 o 16 4 0 43341.82 46138.79 1478.47 o 18 4 0 178446.30 180874.55 5111.02 o 20 4 0 111152.13 111371.63 2787.42 o 22 4 0 3804.98 3931.49 262.20 o 24 4 0 135031.20 132061.73 3695.89 o 26 4 0 9876.25 10629.77 365.89 o 28 4 0 10234.07 10694.52 522.66 o 30 4 0 14849.79 16035.93 609.89 o 32 4 0 3664.29 2236.57 242.76 o 34 4 0 414.63 286.51 283.53 o 36 4 0 1200.44 1389.04 327.18 o 38 4 0 19019.54 20154.61 850.89 o 40 4 0 8046.18 9489.81 504.41 o 42 4 0 54.78 332.96 347.84 o 44 4 0 3050.05 3105.73 718.79 o 1 5 0 1276.72 1321.98 124.29 o 3 5 0 12.07 0.00 87.05 o 5 5 0 17111.39 17908.98 497.08 o 7 5 0 27524.79 27650.81 545.75 o 9 5 0 669.82 965.27 138.33 o 11 5 0 1913.32 2322.45 176.01 o 13 5 0 4203.79 4437.84 250.60 o 15 5 0 13682.71 12955.31 278.04 o 17 5 0 4675.68 5083.53 314.39 o 19 5 0 19.66 123.42 162.01 o 21 5 0 1940.87 2422.90 323.59 o 23 5 0 9598.18 9233.64 303.30 o 25 5 0 12153.47 13297.67 569.43 o 27 5 0 484.24 706.26 288.05 o 29 5 0 875.65 743.67 362.14 o 31 5 0 515.14 81.37 208.07 o 33 5 0 1314.53 1034.21 248.21 o 35 5 0 638.38 437.23 299.88 o 37 5 0 345.62 290.07 327.51 o 39 5 0 229.23 714.05 351.18 o 41 5 0 1.12 157.49 348.62 o 43 5 0 851.98 940.25 456.07 o 45 5 0 581.44 1047.41 494.26 o 0 6 0 17777.79 11985.03 281.21 o 2 6 0 41705.25 46026.05 1462.58 o 4 6 0 11252.55 13843.47 240.52 o 6 6 0 19416.04 18238.45 360.60 o 8 6 0 2682.89 4565.52 213.33 o 10 6 0 123394.69 126400.48 2773.23 o 12 6 0 10382.23 10062.06 248.09 o 14 6 0 73275.44 72815.23 1568.16 o 16 6 0 32391.57 30396.00 935.07 o 18 6 0 99.50 73.00 162.47 o 20 6 0 64433.39 62473.33 1519.04 o 22 6 0 604.91 455.82 194.71 o 24 6 0 36482.12 36416.69 1184.82 o 26 6 0 355.69 452.65 193.82 o 28 6 0 3823.58 3909.79 261.31 o 30 6 0 12324.99 12232.16 518.59 o 32 6 0 1300.04 1296.72 240.06 o 34 6 0 1548.34 1254.08 251.07 o 36 6 0 6896.40 7378.46 418.91 o 38 6 0 4600.79 4421.60 425.10 o 40 6 0 10168.96 9141.70 523.82 o 42 6 0 348.82 782.56 371.18 o 44 6 0 8727.39 10808.32 622.22 o 1 7 0 1612.21 1503.70 136.52 o 3 7 0 1536.02 1208.97 137.77 o 5 7 0 3417.74 3580.29 178.24 o 7 7 0 26847.06 27183.29 593.72 o 9 7 0 7818.37 8264.45 209.50 o 11 7 0 52469.60 52876.73 1286.87 o 13 7 0 10083.53 8244.80 345.74 o 15 7 0 777.73 664.28 107.44 o 17 7 0 9672.92 9009.58 453.66 o 19 7 0 3475.94 3571.38 292.76 o 21 7 0 46165.81 43303.62 1052.59 o 23 7 0 12549.54 13303.07 589.33 o 25 7 0 3524.54 3363.60 274.11 o 27 7 0 1095.67 918.45 314.07 o 29 7 0 658.56 575.55 248.16 o 31 7 0 13826.64 15204.84 623.36 o 33 7 0 11624.72 12568.94 510.91 o 35 7 0 4648.27 4783.60 316.97 o 37 7 0 2980.88 3140.86 385.28 o 39 7 0 0.72 149.14 344.35 o 41 7 0 5097.51 5682.70 450.45 o 43 7 0 1845.00 2396.85 413.31 o 0 8 0 9985.10 10781.19 549.65 o 2 8 0 1103.46 1168.99 168.01 o 4 8 0 1002.81 1480.84 161.11 o 6 8 0 18963.42 18982.38 429.58 o 8 8 0 728.52 340.46 114.23 o 10 8 0 235.46 329.37 90.49 o 12 8 0 2486.54 2370.40 165.16 o 14 8 0 8829.62 9479.77 386.54 o 16 8 0 2639.81 2580.35 310.31 o 18 8 0 16692.81 16848.91 460.45 o 20 8 0 3930.63 3636.74 330.82 o 22 8 0 675.25 381.96 201.15 o 24 8 0 17162.35 16708.91 523.62 o 26 8 0 164.10 378.11 224.70 o 28 8 0 1963.36 2503.04 281.11 o 30 8 0 1484.86 832.96 252.93 o 32 8 0 1550.40 1569.86 270.43 o 34 8 0 5.84 108.97 256.45 o 36 8 0 2982.91 3322.11 315.88 o 38 8 0 363.68 364.46 282.69 o 40 8 0 584.09 143.56 364.33 o 42 8 0 651.51 1189.46 563.55 o 1 9 0 130.61 160.19 185.47 o 3 9 0 48.05 110.58 124.20 o 5 9 0 15425.68 16207.30 456.66 o 7 9 0 20708.16 20549.79 451.60 o 9 9 0 9299.96 9453.57 368.98 o 11 9 0 6374.66 6902.61 297.32 o 13 9 0 549.97 572.62 162.99 o 15 9 0 5127.62 5273.95 332.78 o 17 9 0 18018.18 18358.07 720.45 o 19 9 0 2910.64 2939.65 481.55 o 21 9 0 426.01 830.32 358.23 o 23 9 0 7403.20 7839.74 431.39 o 25 9 0 2805.66 3277.26 308.26 o 27 9 0 8760.52 9502.17 460.02 o 29 9 0 10769.86 11084.53 523.18 o 31 9 0 224.33 492.18 271.12 o 33 9 0 3056.46 2452.04 289.22 o 35 9 0 548.44 481.38 273.07 o 37 9 0 9003.64 9966.06 501.66 o 39 9 0 1661.50 1847.83 311.12 o 0 10 0 7967.37 8158.47 399.39 o 2 10 0 186.43 90.59 107.35 o 4 10 0 1861.13 4441.06 400.71 o 6 10 0 897.86 1148.64 203.18 o 8 10 0 45186.54 47821.21 1275.65 o 10 10 0 8089.61 8805.16 293.13 o 12 10 0 5765.81 5944.47 293.70 o 14 10 0 11890.38 12354.25 571.35 o 16 10 0 156.82 55.02 198.58 o 18 10 0 3866.78 3641.19 422.83 o 20 10 0 8470.73 8897.83 449.31 o 22 10 0 31.81 143.39 221.55 o 24 10 0 445.57 249.58 227.56 o 26 10 0 9621.39 9901.24 462.04 o 28 10 0 10008.28 9830.01 470.61 o 30 10 0 16454.06 14921.70 544.65 o 32 10 0 7.49 13.56 251.54 o 34 10 0 12160.05 14080.75 587.88 o 36 10 0 1299.00 887.35 294.80 o 38 10 0 1563.81 840.49 301.77 o 1 11 0 364.69 318.70 161.71 o 3 11 0 13150.47 12948.55 368.05 o 5 11 0 779.71 783.56 153.78 o 7 11 0 1803.89 1863.73 211.49 o 9 11 0 4311.98 4290.48 251.52 o 11 11 0 38.48 103.56 155.93 o 13 11 0 427.19 360.69 197.54 o 15 11 0 2144.96 1931.04 222.59 o 17 11 0 1176.77 887.66 221.65 o 19 11 0 736.48 506.88 231.63 o 21 11 0 5757.71 5189.24 287.92 o 23 11 0 157.37 186.77 233.67 o 25 11 0 58.35 122.00 233.15 o 27 11 0 700.81 593.59 251.75 o 29 11 0 83.05 173.97 244.09 o 31 11 0 1040.75 396.96 254.75 o 33 11 0 455.87 94.30 259.05 o 35 11 0 268.94 114.86 285.73 o 37 11 0 213.20 125.59 337.50 o 0 12 0 2325.63 3094.26 302.88 o 2 12 0 2016.24 2157.14 220.87 o 4 12 0 5117.84 4826.55 268.74 o 6 12 0 67.55 228.72 196.46 o 8 12 0 134.19 86.08 189.62 o 10 12 0 745.09 1056.96 189.48 o 12 12 0 29464.61 30526.92 887.88 o 14 12 0 8523.69 8174.38 409.20 o 16 12 0 690.13 815.69 221.36 o 18 12 0 768.11 639.79 226.79 o 20 12 0 3230.98 2201.13 237.14 o 22 12 0 3299.63 2341.52 282.38 o 24 12 0 824.12 221.66 241.01 o 26 12 0 379.61 243.17 246.68 o 28 12 0 339.46 287.36 255.33 o 30 12 0 215.56 801.27 403.04 o 32 12 0 1831.44 1346.29 329.40 o 34 12 0 406.39 92.81 325.13 o 1 13 0 1887.84 2704.87 258.90 o 3 13 0 6837.98 6113.46 288.87 o 5 13 0 4824.75 4738.16 337.20 o 7 13 0 7321.85 8371.37 372.26 o 9 13 0 9601.39 9594.57 326.51 o 11 13 0 34.98 73.57 223.36 o 13 13 0 5704.78 6017.30 364.26 o 15 13 0 732.64 647.93 241.50 o 17 13 0 6464.87 5639.17 315.47 o 19 13 0 2369.61 2378.74 282.13 o 21 13 0 3557.53 3689.18 315.62 o 23 13 0 2690.94 2123.04 301.61 o 25 13 0 48.11 97.03 277.85 o 27 13 0 1409.53 1232.50 315.71 o 29 13 0 35.05 13.56 290.79 o 31 13 0 1180.40 1336.08 337.50 o 0 14 0 9184.55 10170.75 766.26 o 2 14 0 8.55 145.88 204.22 o 4 14 0 1209.99 1806.79 236.43 o 6 14 0 22324.41 24925.30 708.48 o 8 14 0 604.16 523.79 198.44 o 10 14 0 6343.67 6951.34 379.62 o 12 14 0 593.14 648.08 249.42 o 14 14 0 7508.15 7223.27 364.53 o 16 14 0 10765.09 10911.82 488.39 o 18 14 0 243.67 75.13 274.76 o 20 14 0 4098.96 4288.75 512.19 o 22 14 0 244.91 384.84 303.63 o 24 14 0 5656.27 6008.39 436.73 o 26 14 0 4522.35 3161.42 342.57 o 28 14 0 585.01 349.34 301.00 o 1 15 0 1348.95 918.37 257.33 o 3 15 0 420.00 504.16 233.58 o 5 15 0 859.41 624.28 226.31 o 7 15 0 38.90 162.61 235.14 o 9 15 0 3.18 114.67 236.41 o 11 15 0 57.76 342.05 285.34 o 13 15 0 589.61 354.96 277.85 o 15 15 0 2.77 52.25 286.05 o 17 15 0 1.47 15.15 279.59 o 19 15 0 23.39 253.55 296.70 o 21 15 0 416.07 648.47 300.81 o 23 15 0 187.95 100.21 301.80 o 25 15 0 270.84 84.55 309.08 o 0 16 0 2188.30 2975.90 684.89 o 2 16 0 450.78 368.46 253.71 o 4 16 0 441.49 115.03 236.71 o 6 16 0 136.36 155.96 335.65 o 8 16 0 3287.59 4818.17 681.73 o 10 16 0 1556.32 1864.23 307.09 o 12 16 0 7.37 0.00 280.49 o 14 16 0 1525.61 1347.50 308.30 o 16 16 0 410.61 412.20 304.00 o 18 16 0 3478.99 2781.07 349.24 o 20 16 0 2042.81 1950.61 325.13 o 1 17 0 1888.70 2263.49 320.95 o 3 17 0 6058.06 6527.96 579.11 o 5 17 0 4.99 271.24 596.73 o 7 17 0 6509.15 6140.11 511.23 o 9 17 0 116.94 194.39 364.87 o 11 17 0 2140.09 2440.19 284.65 o 13 17 0 1980.09 2673.61 345.25 o 15 17 0 89.19 0.00 377.87 o -47 1 1 21.84 422.89 474.63 o -45 1 1 68.65 497.98 508.58 o -43 1 1 3256.46 3784.29 527.18 o -41 1 1 3819.35 5010.96 507.99 o -39 1 1 1020.07 1179.91 421.95 o -37 1 1 1270.26 1613.89 556.05 o -35 1 1 5831.65 5807.93 405.81 o -33 1 1 11907.11 13558.13 721.49 o -31 1 1 8437.08 8217.21 413.04 o -29 1 1 4333.44 4318.51 210.39 o -27 1 1 778.99 572.47 148.18 o -25 1 1 2416.09 2008.04 246.65 o -23 1 1 23107.82 22903.55 578.26 o -21 1 1 1967.71 1681.68 109.38 o -19 1 1 11532.62 12998.04 309.50 o -17 1 1 429.18 510.51 82.09 o -15 1 1 7141.04 6598.24 188.95 o -13 1 1 18826.74 15434.42 364.69 o -11 1 1 20191.35 16683.14 404.16 o -9 1 1 3025.60 2098.43 139.04 o -7 1 1 7733.62 6544.74 185.22 o -5 1 1 2274.38 1915.68 122.50 o -3 1 1 6964.29 6465.19 208.10 o -1 1 1 401.24 54.25 94.93 o 1 1 1 916.73 414.99 62.64 o 3 1 1 4.48 31.05 50.76 o 5 1 1 2997.24 2546.43 173.28 o 7 1 1 164.29 222.13 66.39 o 9 1 1 14.35 56.49 84.67 o 11 1 1 6716.56 6038.67 225.94 o 13 1 1 2707.56 2327.17 94.59 o 15 1 1 11694.56 11688.93 324.60 o 17 1 1 10.54 23.57 80.09 o 19 1 1 3573.62 3891.78 150.54 o 21 1 1 3451.41 2941.61 149.61 o 23 1 1 7357.37 7652.17 231.01 o 25 1 1 7135.88 6368.11 248.47 o 27 1 1 4630.72 4827.67 218.40 o 29 1 1 362.73 343.67 192.48 o 31 1 1 3839.01 3755.09 306.74 o 33 1 1 8476.94 9096.92 482.94 o 35 1 1 9398.28 12392.40 680.68 o 37 1 1 2158.72 2534.66 445.23 o 39 1 1 5.32 810.53 426.02 o 41 1 1 7.90 423.44 431.22 o 43 1 1 1204.46 1717.44 498.40 o 45 1 1 1258.83 2203.11 525.09 o -46 2 1 36.68 19.71 464.44 o -44 2 1 3427.84 3362.15 516.79 o -42 2 1 8157.21 9103.72 698.45 o -40 2 1 5697.63 7573.59 1559.65 o -38 2 1 22644.35 24147.82 1232.40 o -36 2 1 10267.92 11964.79 620.85 o -34 2 1 19200.98 20271.09 797.17 o -32 2 1 161.65 464.32 298.04 o -30 2 1 37839.06 40922.33 1149.06 o -28 2 1 74152.48 77253.44 1865.81 o -26 2 1 1816.79 2489.99 178.52 o -24 2 1 48725.27 41962.25 995.70 o -22 2 1 38322.59 41320.12 842.74 o -20 2 1 68279.05 70554.37 1374.68 o -18 2 1 121874.53 125222.81 3020.08 o -16 2 1 38342.89 39818.48 1135.28 o -14 2 1 102329.51 94287.34 2019.20 o -12 2 1 86.53 114.01 106.19 o -10 2 1 4485.06 3284.40 318.30 o -8 2 1 1551.90 1482.75 89.50 o -6 2 1 494576.75 492517.28 14657.49 o -4 2 1 25709.81 24874.62 1205.45 o -2 2 1 16386.97 13182.94 629.23 o 0 2 1 356617.69 378989.19 7240.88 o 2 2 1 12979.66 10139.17 397.21 o 4 2 1 50333.90 48209.97 1335.90 o 6 2 1 263434.09 267649.22 7235.78 o 8 2 1 196386.08 195420.88 5565.20 o 10 2 1 125470.77 119704.87 2731.57 o 12 2 1 67982.98 60475.61 1130.18 o 14 2 1 323553.53 325832.19 8284.26 o 16 2 1 64433.29 60874.39 1178.86 o 18 2 1 24967.59 26857.02 522.17 o 20 2 1 49488.27 42986.33 1228.28 o 22 2 1 1475.68 1188.35 162.41 o 24 2 1 71217.65 67593.68 1498.96 o 26 2 1 51628.22 53511.83 1383.00 o 28 2 1 17741.77 19639.90 655.03 o 30 2 1 5997.75 5918.92 364.70 o 32 2 1 28.43 313.85 261.52 o 34 2 1 23122.46 24051.42 1187.30 o 36 2 1 2729.04 3396.59 356.02 o 38 2 1 3906.53 3968.94 486.55 o 40 2 1 16001.95 21143.37 1505.40 o 42 2 1 35.51 388.69 450.42 o 44 2 1 3827.12 5168.79 1179.91 o 46 2 1 3853.21 4267.17 570.05 o -45 3 1 75.62 556.05 472.89 o -43 3 1 335.19 705.80 454.84 o -41 3 1 968.17 1617.26 473.89 o -39 3 1 1631.71 2463.19 343.33 o -37 3 1 3332.95 4251.75 413.14 o -35 3 1 2784.34 3071.74 330.87 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