data_2241201 _cell_angle_alpha 90.000 _cell_angle_beta 93.331 _cell_angle_gamma 90.000 _cell_length_a 10.5973 _cell_length_b 11.9431 _cell_length_c 24.4567 _exptl_crystal_F_000 1744.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file wm5215IIsup3.hkl _cod_data_source_block II _shelx_title ' mh32 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 626.77 _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 170181.61 193547.61 1433.90 o 2 0 0 125.91 441.20 166.42 o 3 0 0 23571.12 22297.43 708.33 o 4 0 0 15551.12 16842.73 772.72 o 5 0 0 44471.34 46824.96 1331.28 o 6 0 0 36658.24 35895.55 1322.43 o 7 0 0 4965.71 5649.78 703.69 o 8 0 0 9294.64 11093.14 1214.63 o 9 0 0 36207.64 34560.76 2259.87 o 10 0 0 25935.58 28522.14 2284.88 o 11 0 0 1630.56 477.30 766.96 o 12 0 0 723.42 622.54 941.27 o 1 1 0 15467.20 17761.40 369.18 o 2 1 0 4257.49 4435.21 238.78 o 3 1 0 30777.78 31204.20 597.86 o 4 1 0 42379.52 45578.09 829.98 o 5 1 0 819.98 664.79 196.91 o 6 1 0 14777.38 14305.03 679.32 o 7 1 0 11004.83 10414.89 633.50 o 8 1 0 2694.68 2968.89 465.41 o 9 1 0 4319.47 3890.17 621.92 o 10 1 0 1613.15 2884.37 576.07 o 11 1 0 1700.31 2369.68 679.34 o 12 1 0 2843.46 4535.49 1030.41 o 0 2 0 8069.69 7744.79 362.23 o 1 2 0 6210.03 7156.22 309.31 o 2 2 0 89538.85 93734.32 863.43 o 3 2 0 56239.98 57261.61 809.37 o 4 2 0 11732.54 12403.78 778.20 o 5 2 0 31.93 325.67 243.96 o 6 2 0 30.41 -59.18 191.59 o 7 2 0 3042.87 3039.86 436.80 o 8 2 0 1838.89 1503.05 379.81 o 9 2 0 7598.43 7496.58 1162.55 o 10 2 0 135.26 -710.79 574.86 o 11 2 0 2639.05 4132.58 919.72 o 12 2 0 1891.68 1368.53 1189.33 o 1 3 0 29694.78 27988.86 533.19 o 2 3 0 1171.28 1156.52 219.02 o 3 3 0 40103.29 38788.23 674.27 o 4 3 0 22298.41 21345.09 608.60 o 5 3 0 398.95 366.84 203.45 o 6 3 0 4337.82 3901.38 392.46 o 7 3 0 680.72 543.85 287.00 o 8 3 0 312.77 206.96 322.14 o 9 3 0 629.02 1490.85 572.76 o 10 3 0 2130.75 3382.78 858.03 o 11 3 0 726.31 1381.61 737.10 o 12 3 0 1808.31 1747.42 886.46 o 0 4 0 39985.00 42610.58 1056.95 o 1 4 0 2586.74 2688.95 270.43 o 2 4 0 3523.90 3979.77 368.29 o 3 4 0 1951.18 1960.95 296.14 o 4 4 0 1934.73 1925.99 269.69 o 5 4 0 16408.63 17727.51 663.94 o 6 4 0 20107.16 18846.38 893.70 o 7 4 0 15053.69 15024.02 1143.94 o 8 4 0 618.56 379.79 405.72 o 9 4 0 761.90 533.79 479.53 o 10 4 0 1626.03 2506.57 747.38 o 11 4 0 3957.75 4608.79 1298.45 o 12 4 0 1944.69 3573.94 950.49 o 1 5 0 92031.24 90323.70 1184.85 o 2 5 0 95682.12 96155.55 1460.87 o 3 5 0 21584.28 22347.23 825.57 o 4 5 0 515.68 1201.49 275.59 o 5 5 0 255.42 446.10 252.74 o 6 5 0 2613.78 3344.08 437.02 o 7 5 0 26665.47 27483.17 1537.57 o 8 5 0 29398.50 30810.97 1725.23 o 9 5 0 1356.13 2377.92 579.47 o 10 5 0 3440.17 4371.27 941.16 o 11 5 0 5373.22 5927.49 1154.34 o 0 6 0 3812.19 3893.99 516.16 o 1 6 0 9112.24 9926.70 530.28 o 2 6 0 35742.91 35575.01 787.31 o 3 6 0 1363.10 1490.60 305.36 o 4 6 0 36076.96 36058.35 1108.76 o 5 6 0 36943.18 33376.62 1366.88 o 6 6 0 4586.44 5011.54 611.92 o 7 6 0 5.62 -125.08 398.07 o 8 6 0 1371.77 1771.99 579.24 o 9 6 0 510.91 63.23 571.80 o 10 6 0 534.95 -763.00 614.32 o 11 6 0 1131.27 320.94 943.54 o 1 7 0 19566.03 19060.84 744.33 o 2 7 0 13544.59 13044.15 1008.96 o 3 7 0 5264.21 4414.86 476.71 o 4 7 0 1354.27 1357.21 402.87 o 5 7 0 53.53 428.31 329.01 o 6 7 0 4129.62 4669.05 632.74 o 7 7 0 3377.96 4483.83 753.19 o 8 7 0 1275.33 2260.73 620.44 o 9 7 0 26.37 -56.13 539.85 o 10 7 0 1181.65 981.56 710.90 o 0 8 0 3453.62 3620.15 598.44 o 1 8 0 11068.02 10885.58 739.62 o 2 8 0 17844.15 16928.17 927.49 o 3 8 0 1078.83 865.40 402.04 o 4 8 0 14917.31 15206.47 1059.80 o 5 8 0 31459.85 28259.00 1472.83 o 6 8 0 5183.29 4972.29 675.12 o 7 8 0 2580.51 2116.56 640.55 o 8 8 0 1786.19 1907.72 634.45 o 9 8 0 391.93 138.27 577.79 o 10 8 0 2077.54 3000.48 902.85 o 1 9 0 6083.23 6078.20 615.19 o 2 9 0 7298.88 6868.54 741.12 o 3 9 0 1881.75 1535.82 463.76 o 4 9 0 1521.28 263.93 613.77 o 5 9 0 3520.39 3999.66 644.23 o 6 9 0 194.65 621.74 531.15 o 7 9 0 1980.65 3131.75 726.00 o 8 9 0 5134.93 5837.41 971.27 o 9 9 0 4130.33 5686.10 985.96 o 0 10 0 29200.74 29837.04 2134.65 o 1 10 0 11278.05 11255.91 1084.82 o 2 10 0 4.47 653.21 396.79 o 3 10 0 868.82 909.92 459.44 o 4 10 0 944.32 1305.63 505.10 o 5 10 0 1211.56 1618.82 585.11 o 6 10 0 1813.60 1498.24 631.91 o 7 10 0 1377.79 828.72 582.98 o 8 10 0 21.28 56.00 655.58 o 1 11 0 306.61 973.98 553.51 o 2 11 0 352.72 232.28 524.09 o 3 11 0 4923.18 5399.66 754.24 o 4 11 0 2961.86 3231.51 673.36 o 5 11 0 2109.57 1339.44 585.85 o 6 11 0 5655.16 5274.38 1032.26 o 7 11 0 621.99 57.89 632.36 o 0 12 0 3103.36 938.94 874.63 o 1 12 0 676.75 631.19 905.97 o 2 12 0 7.75 156.63 563.54 o 3 12 0 1291.39 990.90 656.09 o 4 12 0 2344.57 3623.23 731.24 o 5 12 0 3007.89 2528.05 734.71 o 6 12 0 1297.99 389.43 645.99 o 1 13 0 1029.44 1280.60 712.74 o 2 13 0 6481.22 7273.39 1214.94 o 3 13 0 13768.90 16110.30 1773.10 o 4 13 0 5669.78 6413.39 1070.47 o 5 13 0 69.15 1198.07 1404.27 o 0 14 0 4278.89 2382.01 1271.23 o 1 14 0 1779.52 1707.88 867.49 o 2 14 0 42.54 -130.36 1090.63 o -12 1 1 1169.39 457.89 672.23 o -11 1 1 20.57 -156.65 597.87 o -10 1 1 8687.44 7321.71 807.47 o -9 1 1 27759.53 29362.10 1496.53 o -8 1 1 22315.78 22538.39 1088.37 o -7 1 1 679.93 175.13 224.38 o -6 1 1 39869.21 37812.89 948.93 o -5 1 1 26048.74 25029.73 748.44 o -4 1 1 6817.94 8188.68 441.52 o -3 1 1 14841.04 15815.00 463.59 o -2 1 1 373.67 781.61 153.86 o -1 1 1 83.31 145.91 84.52 o 0 1 1 44030.05 47734.25 424.89 o 1 1 1 70146.05 69621.14 565.12 o 2 1 1 7977.12 9692.40 323.01 o 3 1 1 37918.63 36496.71 627.68 o 4 1 1 7616.37 8659.19 428.26 o 5 1 1 850.23 676.47 193.66 o 6 1 1 475.53 260.42 187.27 o 7 1 1 5270.02 5165.93 449.86 o 8 1 1 2276.32 1349.96 403.18 o 9 1 1 202.46 -499.49 332.99 o 10 1 1 1404.35 1599.16 894.98 o 11 1 1 83.98 -292.55 505.04 o 12 1 1 124.82 693.35 972.22 o -12 2 1 3476.45 3352.35 874.04 o -11 2 1 4590.05 1777.64 847.51 o -10 2 1 720.72 -124.75 533.42 o -9 2 1 29.94 327.41 373.86 o -8 2 1 18.67 162.65 266.07 o -7 2 1 5432.39 5884.15 502.58 o -6 2 1 45366.25 44061.86 1023.08 o -5 2 1 89888.33 90319.27 1308.82 o -4 2 1 17108.73 19067.72 591.10 o -3 2 1 6428.96 5994.31 377.74 o -2 2 1 37428.77 37810.38 564.88 o -1 2 1 30649.07 35104.50 484.97 o 0 2 1 36063.78 42800.93 568.81 o 1 2 1 12983.85 12574.46 387.01 o 2 2 1 9300.81 8720.05 368.50 o 3 2 1 31081.15 32264.03 604.95 o 4 2 1 122381.53 125315.06 1373.15 o 5 2 1 35072.53 34838.98 827.17 o 6 2 1 43.65 454.61 207.26 o 7 2 1 14175.17 13069.54 813.82 o 8 2 1 12426.31 12764.00 848.33 o 9 2 1 12709.72 13802.98 1390.71 o 10 2 1 14314.42 13619.20 1259.78 o 11 2 1 2121.34 3569.53 887.45 o 12 2 1 404.73 -148.25 691.88 o -12 3 1 1041.82 2010.67 866.22 o -11 3 1 235.87 940.28 680.66 o -10 3 1 993.73 418.43 586.68 o -9 3 1 2755.33 2340.10 572.48 o -8 3 1 5363.46 4550.24 601.13 o -7 3 1 19467.14 19671.79 857.07 o -6 3 1 22744.86 22967.86 822.10 o -5 3 1 2282.27 2126.32 286.50 o -4 3 1 54936.00 56108.68 933.14 o -3 3 1 69171.41 68141.62 891.47 o -2 3 1 48110.03 47793.38 659.95 o -1 3 1 56503.82 59163.01 752.93 o 0 3 1 18541.94 20477.52 478.84 o 1 3 1 23334.12 23423.46 477.06 o 2 3 1 137130.52 141746.70 1452.47 o 3 3 1 111492.93 111089.27 1117.63 o 4 3 1 9080.48 9291.21 458.68 o 5 3 1 20121.59 18737.10 679.21 o 6 3 1 37358.11 37198.39 956.69 o 7 3 1 39384.04 39279.72 1213.69 o 8 3 1 11734.03 10608.37 887.23 o 9 3 1 1778.23 1734.72 554.28 o 10 3 1 3256.76 4652.34 945.78 o 11 3 1 9952.58 10023.69 1372.02 o 12 3 1 6267.68 9940.87 2003.12 o -12 4 1 8.58 -824.93 697.10 o -11 4 1 1400.29 1462.61 770.28 o -10 4 1 4542.60 4929.65 967.79 o -9 4 1 4.53 617.99 476.38 o -8 4 1 10800.68 11902.92 1083.36 o -7 4 1 24819.98 24558.51 1087.48 o -6 4 1 3492.39 3334.11 369.88 o -5 4 1 3595.26 3933.51 543.60 o -4 4 1 3643.18 3793.37 316.68 o -3 4 1 1647.13 1481.02 195.66 o -2 4 1 1120.49 1292.27 200.35 o -1 4 1 31883.75 31365.05 642.86 o 0 4 1 10591.16 9956.22 438.58 o 1 4 1 35524.20 33632.84 648.87 o 2 4 1 49839.00 48382.48 961.31 o 3 4 1 50.94 -15.02 194.20 o 4 4 1 7130.25 6538.53 368.09 o 5 4 1 5306.53 5198.46 393.85 o 6 4 1 3268.91 3037.15 397.42 o 7 4 1 568.32 685.50 363.06 o 8 4 1 1744.44 1495.38 448.53 o 9 4 1 3149.50 2676.86 715.51 o 10 4 1 265.24 -10.86 576.16 o 11 4 1 729.75 -616.20 794.78 o 12 4 1 30.81 -383.98 704.35 o -11 5 1 403.22 568.41 858.46 o -10 5 1 629.53 -382.26 568.69 o -9 5 1 1028.47 983.88 507.00 o -8 5 1 2512.57 2041.87 573.30 o -7 5 1 683.53 773.92 368.47 o -6 5 1 816.87 991.93 347.35 o -5 5 1 1620.71 1469.94 309.46 o -4 5 1 97.06 268.13 211.86 o -3 5 1 11683.26 12066.31 623.61 o -2 5 1 13825.45 12030.79 498.03 o -1 5 1 5445.08 5653.16 385.95 o 0 5 1 842.70 968.38 206.56 o 1 5 1 15797.95 14711.78 548.85 o 2 5 1 27934.58 28277.89 883.45 o 3 5 1 3169.56 3069.82 361.50 o 4 5 1 4.78 -289.53 193.02 o 5 5 1 87.17 -206.78 225.46 o 6 5 1 3331.32 3260.45 442.63 o 7 5 1 14505.31 13375.87 1108.95 o 8 5 1 7301.93 7945.26 919.78 o 9 5 1 529.30 -1023.01 757.94 o 10 5 1 2688.52 3146.20 841.18 o 11 5 1 1569.52 1559.48 783.16 o -11 6 1 4419.47 3556.63 1014.51 o -10 6 1 5706.91 5310.54 1028.79 o -9 6 1 1800.07 1704.14 703.16 o -8 6 1 14062.23 15650.88 1319.14 o -7 6 1 38749.50 38595.24 1901.28 o -6 6 1 12442.37 13954.39 970.44 o -5 6 1 435.02 413.38 311.51 o -4 6 1 807.65 669.30 268.75 o -3 6 1 1887.63 1870.09 323.39 o -2 6 1 34964.83 33690.11 790.57 o -1 6 1 34140.47 33265.97 843.97 o 0 6 1 10476.38 10252.45 564.04 o 1 6 1 3228.06 2667.36 304.20 o 2 6 1 21268.05 19475.88 602.44 o 3 6 1 10943.12 10481.89 664.28 o 4 6 1 1313.99 1747.90 383.77 o 5 6 1 175.45 118.31 284.03 o 6 6 1 1764.13 1911.57 409.28 o 7 6 1 574.57 1110.78 456.42 o 8 6 1 6799.09 7607.36 969.12 o 9 6 1 7168.57 6643.55 902.83 o 10 6 1 421.07 1048.28 868.00 o 11 6 1 65.75 -1064.73 709.82 o -10 7 1 3858.15 4272.24 1117.71 o -9 7 1 5968.93 4480.36 844.31 o -8 7 1 4685.25 4364.75 830.40 o -7 7 1 3300.43 2601.46 816.54 o -6 7 1 1129.27 1233.78 394.90 o -5 7 1 13115.43 13891.56 1008.78 o -4 7 1 47464.76 42867.26 1436.76 o -3 7 1 28385.42 28777.07 1128.01 o -2 7 1 756.74 845.86 234.48 o -1 7 1 9304.52 9147.83 553.82 o 0 7 1 7332.11 8083.48 535.24 o 1 7 1 2190.85 2062.31 343.24 o 2 7 1 31042.43 31281.04 1097.44 o 3 7 1 24107.52 23911.47 1054.50 o 4 7 1 795.08 957.14 385.63 o 5 7 1 19136.25 19626.07 1163.25 o 6 7 1 9831.81 9484.94 975.95 o 7 7 1 2371.69 1738.48 580.02 o 8 7 1 520.95 450.14 463.92 o 9 7 1 13.47 -273.87 541.35 o 10 7 1 112.53 166.11 657.35 o -10 8 1 306.84 276.60 610.27 o -9 8 1 653.61 1170.28 657.43 o -8 8 1 7.39 449.72 679.68 o -7 8 1 547.58 45.74 509.34 o -6 8 1 1065.69 1100.69 453.73 o -5 8 1 8847.60 7763.39 782.22 o -4 8 1 6330.46 5518.53 664.89 o -3 8 1 3579.58 3618.72 550.94 o -2 8 1 1633.38 2310.97 399.80 o -1 8 1 17432.98 18219.70 815.55 o 0 8 1 17472.62 17323.33 811.97 o 1 8 1 17397.91 16862.67 918.68 o 2 8 1 866.73 281.22 286.02 o 3 8 1 9742.84 9993.80 799.35 o 4 8 1 17718.72 19273.01 1191.11 o 5 8 1 6537.05 6508.69 706.30 o 6 8 1 757.56 1413.03 564.41 o 7 8 1 697.61 274.41 474.41 o 8 8 1 10961.61 13134.11 1360.54 o 9 8 1 8620.90 8019.88 1065.49 o 10 8 1 2962.70 2159.03 916.58 o -9 9 1 328.75 1968.00 703.67 o -8 9 1 3058.56 2410.00 1011.66 o -7 9 1 131.63 24.99 503.85 o -6 9 1 2093.44 2935.24 619.36 o -5 9 1 793.37 671.96 409.21 o -4 9 1 5618.51 6383.64 727.15 o -3 9 1 77.08 164.28 353.57 o -2 9 1 3909.79 2934.49 534.74 o -1 9 1 699.11 584.97 328.01 o 0 9 1 1687.77 1558.88 409.19 o 1 9 1 2412.58 2583.21 450.22 o 2 9 1 18.13 -8.18 321.53 o 3 9 1 1462.01 1021.24 467.74 o 4 9 1 232.86 -74.90 356.24 o 5 9 1 5433.16 4259.33 671.85 o 6 9 1 1428.66 1326.52 556.44 o 7 9 1 1604.96 1507.13 613.00 o 8 9 1 1037.67 1041.33 549.71 o 9 9 1 142.66 1302.20 635.57 o -8 10 1 169.27 907.72 644.86 o -7 10 1 461.94 1444.91 710.05 o -6 10 1 3440.35 2512.85 699.26 o -5 10 1 1199.70 995.95 565.17 o 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