data_2239399 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.0445 _cell_length_b 14.0445 _cell_length_c 14.2657 _exptl_crystal_F_000 1457.40 _reflns_d_resolution_high 0.6804 _cod_data_source_file pk2516Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CS1529 in P4(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 278.13 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' 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 0 0 -20 13854.10 14726.15 1425.33 o 0 1 -20 531.12 19.15 610.64 o 1 1 -20 2775.40 2435.89 514.07 o -1 2 -20 486.91 508.62 494.76 o 0 2 -20 365.00 658.82 516.04 o 1 2 -20 5467.74 6595.93 839.34 o 2 2 -20 1700.58 1395.12 539.08 o -2 3 -20 681.37 949.93 522.95 o -1 3 -20 2494.63 2760.14 544.94 o 0 3 -20 3102.38 3116.27 563.83 o 1 3 -20 82.50 -125.90 554.58 o 2 3 -20 5592.71 5832.27 600.93 o 3 3 -20 1567.07 1236.75 503.97 o -3 4 -20 515.35 468.88 591.99 o -2 4 -20 5135.98 6181.74 634.53 o -1 4 -20 103.77 148.12 477.51 o 0 4 -20 1239.62 1340.87 513.87 o 1 4 -20 3475.12 3702.79 647.74 o 2 4 -20 1177.64 1606.70 606.21 o 3 4 -20 277.56 154.39 488.85 o 4 4 -20 164.47 223.36 524.98 o -3 5 -20 1120.67 1245.44 555.80 o -2 5 -20 16.28 452.74 513.24 o -1 5 -20 2654.00 3580.52 567.40 o 0 5 -20 582.54 404.62 511.19 o 1 5 -20 1560.84 1535.59 503.09 o 2 5 -20 134.21 510.08 573.98 o 3 5 -20 6218.60 6533.59 644.05 o -1 6 -20 3872.27 4193.77 586.23 o 0 6 -20 50.91 68.28 516.11 o 1 6 -20 2270.86 1699.10 523.54 o 0 1 -19 1509.62 1382.73 396.87 o 1 1 -19 4285.63 4826.33 485.59 o -1 2 -19 4332.67 4237.30 481.87 o 0 2 -19 3469.88 4346.97 525.12 o 1 2 -19 1832.04 1550.25 452.55 o 2 2 -19 1702.98 1496.03 439.60 o -2 3 -19 3169.65 3204.47 455.24 o -1 3 -19 1498.22 1429.96 490.96 o 0 3 -19 4041.49 4709.48 573.15 o 1 3 -19 5.61 -54.62 418.71 o 2 3 -19 1493.47 2050.12 498.31 o 3 3 -19 4067.05 3796.61 523.38 o -3 4 -19 2840.38 2696.03 490.78 o -2 4 -19 219.25 180.98 463.32 o -1 4 -19 1440.27 1157.62 494.60 o 0 4 -19 1665.57 1587.33 512.44 o 1 4 -19 3826.95 3849.33 534.37 o 2 4 -19 5608.44 5154.07 576.10 o 3 4 -19 2323.26 2545.43 511.52 o 4 4 -19 4431.66 5443.50 598.54 o -4 5 -19 757.09 303.92 572.46 o -3 5 -19 742.86 817.16 495.53 o -2 5 -19 2356.58 1979.45 529.65 o -1 5 -19 2354.52 2290.60 513.44 o 0 5 -19 5466.18 5680.28 575.38 o 1 5 -19 3862.01 3653.88 525.31 o 2 5 -19 669.21 671.08 424.50 o 3 5 -19 2111.49 2072.61 523.71 o 4 5 -19 967.58 1090.39 483.16 o 5 5 -19 1345.54 1524.30 524.40 o -5 6 -19 1356.75 1288.52 598.89 o -4 6 -19 1341.31 1440.03 618.23 o -3 6 -19 2352.38 2816.70 547.05 o -2 6 -19 3201.90 3408.68 568.52 o -1 6 -19 2600.27 2789.63 511.21 o 0 6 -19 1888.61 2053.75 507.74 o 1 6 -19 1971.69 2302.48 507.27 o 2 6 -19 976.59 1009.87 511.70 o 3 6 -19 634.91 606.23 512.06 o 4 6 -19 3987.20 3798.25 558.84 o 5 6 -19 3692.02 3986.99 567.47 o 6 6 -19 815.84 789.99 674.09 o -5 7 -19 2652.65 2839.61 633.89 o -4 7 -19 1403.94 1053.71 617.05 o -3 7 -19 3764.50 4074.55 579.52 o -2 7 -19 1618.93 1454.59 478.95 o -1 7 -19 606.19 382.52 495.45 o 0 7 -19 480.21 274.92 493.90 o 1 7 -19 2243.61 2139.16 523.96 o 2 7 -19 3861.74 4363.02 596.03 o 3 7 -19 1516.11 1925.53 529.56 o 4 7 -19 1664.15 1298.31 522.36 o 5 7 -19 3192.59 3370.28 583.22 o -3 8 -19 137.36 -150.06 503.19 o -2 8 -19 1345.04 1099.50 529.22 o -1 8 -19 2534.89 1710.17 525.96 o 0 8 -19 1354.85 1879.19 526.77 o 1 8 -19 4271.87 4476.06 580.42 o 2 8 -19 2081.43 2300.70 519.44 o 3 8 -19 1181.26 1130.84 612.80 o 0 1 -18 4798.57 4788.45 362.82 o 1 1 -18 2112.84 2148.90 382.82 o -1 2 -18 54.83 103.62 384.01 o 0 2 -18 2848.53 2566.63 427.49 o 1 2 -18 132.00 36.01 365.70 o 2 2 -18 6560.04 6167.69 487.05 o -2 3 -18 4743.81 4975.64 466.14 o -1 3 -18 478.94 470.96 400.98 o 0 3 -18 1855.45 1486.34 473.71 o 1 3 -18 10354.08 10494.19 558.46 o 2 3 -18 166.84 157.73 386.82 o 3 3 -18 2855.22 3207.64 454.63 o -3 4 -18 4119.77 4300.77 462.91 o -2 4 -18 238.29 67.28 452.23 o -1 4 -18 10113.89 11280.71 639.34 o 0 4 -18 1707.17 1974.32 492.63 o 1 4 -18 263.63 211.76 407.57 o 2 4 -18 2857.71 2900.74 445.42 o 3 4 -18 385.24 218.46 456.80 o 4 4 -18 2521.15 2235.27 482.30 o -4 5 -18 20.78 90.74 446.42 o -3 5 -18 2814.32 2744.46 530.71 o -2 5 -18 7147.15 7792.12 601.04 o -1 5 -18 1297.03 1602.86 468.14 o 0 5 -18 639.07 620.82 466.37 o 1 5 -18 1166.62 686.54 424.08 o 2 5 -18 6427.91 6880.67 513.96 o 3 5 -18 949.43 627.66 492.94 o 4 5 -18 1600.62 1380.68 477.68 o 5 5 -18 6053.04 5189.27 556.23 o -5 6 -18 13.92 -97.06 551.90 o -4 6 -18 4781.82 5355.87 574.24 o -3 6 -18 267.23 357.21 487.99 o -2 6 -18 1549.82 1534.32 468.01 o -1 6 -18 816.67 601.28 480.88 o 0 6 -18 7906.54 9026.50 681.60 o 1 6 -18 3919.06 3933.52 548.12 o 2 6 -18 177.08 99.44 404.92 o 3 6 -18 5759.10 5819.72 510.72 o 4 6 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726.53 o -4 9 -18 5134.29 5781.52 642.54 o -3 9 -18 7.84 163.20 490.68 o -2 9 -18 564.89 1130.57 524.79 o -1 9 -18 710.81 470.86 511.77 o 0 9 -18 2469.85 2187.40 536.23 o 1 9 -18 77.53 56.26 495.78 o 2 9 -18 2875.78 2838.12 513.53 o 3 9 -18 5579.82 5962.61 556.42 o 4 9 -18 476.74 558.34 457.69 o 5 9 -18 1801.40 2170.81 672.71 o -3 10 -18 391.46 416.24 534.62 o -2 10 -18 4279.04 4346.76 591.20 o -1 10 -18 522.88 532.99 504.93 o 0 10 -18 314.76 193.61 484.91 o 1 10 -18 5949.81 5910.84 800.93 o 2 10 -18 239.64 -204.58 525.34 o 3 10 -18 22.04 26.86 520.73 o 0 1 -17 1716.01 1574.07 302.95 o 1 1 -17 1941.14 1871.55 304.53 o -1 2 -17 5203.48 5114.23 361.31 o 0 2 -17 2687.25 2741.08 313.25 o 1 2 -17 1980.50 1745.64 353.85 o 2 2 -17 3237.65 2973.13 375.02 o -2 3 -17 2043.67 1893.65 401.78 o -1 3 -17 6065.84 6344.72 478.58 o 0 3 -17 4374.24 3928.57 423.71 o 1 3 -17 823.47 839.91 372.60 o 2 3 -17 1984.53 2173.44 369.27 o 3 3 -17 6362.70 6127.52 418.26 o -3 4 -17 4585.23 4047.89 442.66 o -2 4 -17 257.52 338.29 392.26 o -1 4 -17 918.46 1043.45 452.22 o 0 4 -17 8121.89 8274.82 510.67 o 1 4 -17 5488.81 5684.90 473.25 o 2 4 -17 1836.34 1790.79 390.64 o 3 4 -17 8076.29 8797.44 515.98 o 4 4 -17 2397.10 2556.38 491.38 o -4 5 -17 736.71 831.31 411.88 o -3 5 -17 7017.11 7436.44 518.72 o -2 5 -17 3189.35 3147.68 486.93 o -1 5 -17 4592.69 4218.46 514.36 o 0 5 -17 6004.03 6082.85 606.15 o 1 5 -17 7478.18 8001.12 508.27 o 2 5 -17 3770.43 3913.81 442.31 o 3 5 -17 879.43 546.30 398.31 o 4 5 -17 2925.30 3208.19 484.05 o 5 5 -17 299.92 402.93 442.93 o -5 6 -17 1354.95 1528.74 474.37 o -4 6 -17 2626.79 3046.00 500.27 o -3 6 -17 4623.30 4476.74 544.67 o -2 6 -17 6252.05 5919.04 555.56 o -1 6 -17 3079.19 2427.54 484.77 o 0 6 -17 5198.60 5677.46 543.35 o 1 6 -17 4010.37 4339.92 458.95 o 2 6 -17 239.46 403.44 385.13 o 3 6 -17 357.57 530.20 396.09 o 4 6 -17 1128.03 1004.55 399.50 o 5 6 -17 3191.15 3080.34 491.04 o 6 6 -17 3589.12 3315.00 531.30 o -6 7 -17 4083.71 4633.41 692.99 o -5 7 -17 6324.92 6577.19 734.42 o -4 7 -17 1787.16 1794.57 498.01 o -3 7 -17 1872.45 1753.66 488.00 o -2 7 -17 3585.57 3645.50 519.24 o -1 7 -17 150.93 161.56 474.52 o 0 7 -17 1595.30 1665.62 491.18 o 1 7 -17 1721.81 2148.69 477.37 o 2 7 -17 3141.45 3234.90 451.11 o 3 7 -17 1015.09 958.51 406.15 o 4 7 -17 2463.08 2758.83 442.31 o 5 7 -17 3750.34 4023.94 533.32 o 6 7 -17 384.90 645.93 492.05 o 7 7 -17 241.87 475.28 618.37 o -7 8 -17 2093.73 1774.85 642.50 o -6 8 -17 2658.04 2784.36 631.09 o -5 8 -17 3610.22 3984.57 630.59 o -4 8 -17 780.89 536.79 471.57 o -3 8 -17 380.39 408.34 498.77 o -2 8 -17 1810.48 1809.39 477.17 o -1 8 -17 2746.49 2195.54 496.13 o 0 8 -17 3912.95 4243.93 524.51 o 1 8 -17 4901.36 4975.84 537.88 o 2 8 -17 4272.10 4118.39 474.83 o 3 8 -17 653.30 760.26 422.26 o 4 8 -17 486.33 592.71 430.15 o 5 8 -17 962.97 773.97 514.99 o 6 8 -17 2767.81 2646.36 671.41 o 7 8 -17 2041.38 1757.97 620.30 o 8 8 -17 4846.70 5538.27 748.15 o -8 9 -17 3082.70 3884.14 745.41 o -7 9 -17 2292.13 2602.71 670.02 o -6 9 -17 7.76 -161.57 594.00 o -5 9 -17 859.21 926.60 571.64 o -4 9 -17 3816.90 3535.20 551.52 o -3 9 -17 1371.83 1142.06 522.47 o -2 9 -17 2942.76 3423.70 543.02 o -1 9 -17 3503.57 3457.53 543.55 o 0 9 -17 2005.04 2183.33 498.87 o 1 9 -17 3462.41 3263.42 524.02 o 2 9 -17 2752.66 2851.59 507.77 o 3 9 -17 1861.89 1739.10 428.09 o 4 9 -17 616.38 454.07 422.08 o 5 9 -17 4252.35 5289.15 700.40 o 6 9 -17 5000.28 5169.05 911.54 o 7 9 -17 2868.94 2493.68 688.33 o 8 9 -17 1874.66 2071.93 679.82 o -6 10 -17 1473.64 1666.30 882.02 o -5 10 -17 3294.88 2904.15 668.49 o -4 10 -17 2622.72 2229.05 548.16 o -3 10 -17 2573.74 2921.04 543.06 o -2 10 -17 1103.41 1032.19 499.92 o -1 10 -17 2364.52 2420.65 527.44 o 0 10 -17 2670.36 2624.12 536.26 o 1 10 -17 1262.96 1477.05 500.06 o 2 10 -17 2797.21 2344.05 524.18 o 3 10 -17 4150.96 3720.75 484.62 o 4 10 -17 738.81 378.37 467.19 o 5 10 -17 3415.58 2812.01 680.95 o 6 10 -17 2682.46 2298.53 653.15 o -5 11 -17 2277.35 3069.06 645.41 o -4 11 -17 1118.05 828.07 591.68 o -3 11 -17 1709.17 1563.56 597.15 o -2 11 -17 557.39 26.12 485.62 o -1 11 -17 2289.64 2523.55 561.28 o 0 11 -17 2411.55 2421.48 532.42 o 1 11 -17 2550.35 2636.68 533.38 o 2 11 -17 2143.34 2354.76 534.97 o 3 11 -17 4835.71 5650.32 700.99 o 4 11 -17 2459.84 2772.33 686.52 o 5 11 -17 544.38 190.74 671.45 o -1 12 -17 1762.88 1781.37 630.18 o 0 12 -17 1993.72 1826.87 543.77 o 1 12 -17 1930.77 1944.49 551.57 o 0 0 -16 5919.83 5794.49 975.07 o 0 1 -16 369.32 292.75 268.13 o 1 1 -16 2569.12 2715.98 296.43 o -1 2 -16 960.10 753.75 285.71 o 0 2 -16 39.48 -42.57 266.69 o 1 2 -16 11325.29 11648.69 427.94 o 2 2 -16 422.19 228.62 304.44 o -2 3 -16 1887.54 1957.14 350.15 o -1 3 -16 9860.24 9640.27 398.46 o 0 3 -16 5823.25 5103.93 388.22 o 1 3 -16 97.99 170.34 341.60 o 2 3 -16 11895.96 12164.30 481.99 o 3 3 -16 1129.34 791.14 325.95 o -3 4 -16 899.07 1042.34 375.27 o -2 4 -16 21489.88 22239.70 652.33 o -1 4 -16 197.98 138.97 348.08 o 0 4 -16 2804.96 2532.30 393.56 o 1 4 -16 6329.55 6928.35 460.87 o 2 4 -16 1741.40 1599.71 369.64 o 3 4 -16 316.79 356.87 356.95 o 4 4 -16 102.45 129.78 323.12 o -4 5 -16 10766.31 10737.28 544.56 o -3 5 -16 2705.20 2859.78 391.85 o -2 5 -16 543.17 962.82 433.40 o -1 5 -16 10846.90 10696.80 593.17 o 0 5 -16 499.20 606.78 356.07 o 1 5 -16 2840.18 2745.07 406.62 o 2 5 -16 285.54 337.57 369.59 o 3 5 -16 4692.22 4094.50 421.24 o 4 5 -16 3743.93 3393.55 416.96 o 5 5 -16 254.64 154.38 431.06 o -5 6 -16 5142.00 4925.01 518.54 o -4 6 -16 2471.60 1835.10 417.44 o -3 6 -16 1919.30 1838.89 453.52 o -2 6 -16 721.58 867.05 432.71 o -1 6 -16 11149.96 11697.09 619.22 o 0 6 -16 329.37 363.54 350.55 o 1 6 -16 2297.71 2294.05 391.85 o 2 6 -16 8678.86 9004.60 511.75 o 3 6 -16 42.82 108.22 386.71 o 4 6 -16 1482.43 1598.98 405.39 o 5 6 -16 1897.80 1566.38 445.49 o 6 6 -16 3906.06 4141.97 528.89 o -6 7 -16 671.95 484.20 480.57 o -5 7 -16 513.06 389.61 475.44 o -4 7 -16 749.45 524.45 434.27 o -3 7 -16 6700.67 7164.33 568.63 o -2 7 -16 6013.62 6110.52 544.82 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4162.26 522.19 o -2 9 -16 120.49 306.53 460.28 o -1 9 -16 706.03 587.41 462.35 o 0 9 -16 250.32 163.20 443.99 o 1 9 -16 7111.15 7222.77 568.10 o 2 9 -16 2052.75 1627.48 418.41 o 3 9 -16 271.34 50.07 469.37 o 4 9 -16 8805.75 9117.87 634.64 o 5 9 -16 970.74 751.58 460.71 o 6 9 -16 233.33 169.09 588.01 o 7 9 -16 2110.65 1755.82 641.18 o 8 9 -16 4240.30 3436.85 684.63 o 9 9 -16 3130.22 3094.98 672.86 o -8 10 -16 3446.73 3739.51 668.17 o -7 10 -16 4948.40 5691.53 716.73 o -6 10 -16 8.52 45.29 611.02 o -5 10 -16 4043.07 4040.58 678.27 o -4 10 -16 380.15 191.17 491.21 o -3 10 -16 2789.29 2537.05 517.19 o -2 10 -16 144.91 187.52 465.76 o -1 10 -16 2216.87 2014.37 482.94 o 0 10 -16 5857.96 5636.68 576.71 o 1 10 -16 101.05 29.13 450.68 o 2 10 -16 4773.28 4665.01 561.54 o 3 10 -16 1532.34 1716.07 496.05 o 4 10 -16 2946.64 3072.99 526.18 o 5 10 -16 884.88 609.82 577.62 o 6 10 -16 1074.49 1134.04 606.48 o 7 10 -16 7341.33 8410.58 837.49 o 8 10 -16 347.16 122.17 632.78 o -7 11 -16 52.62 217.82 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