# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' unitcellchange in C222(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 281.78 _exptl_crystal_F_000 700.00 _reflns_d_resolution_high 0.7714 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 11.2360 _cell_length_b 8.6110 _cell_length_c 7.3458 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 9 1 0 12131.31 11445.40 500.01 o 11 1 0 2473.73 2493.44 176.27 o 13 1 0 4014.83 3797.82 366.22 o 6 2 0 874.97 853.48 42.79 o 8 2 0 9457.24 8709.17 422.30 o 10 2 0 247.53 260.57 29.95 o 12 2 0 0.72 46.19 31.36 o 14 2 0 2027.12 1847.92 237.12 o 7 3 0 16109.95 15028.30 1416.16 o 9 3 0 963.32 908.49 81.01 o 11 3 0 10417.70 11888.10 698.84 o 13 3 0 5006.14 5604.60 460.91 o 6 4 0 1877.25 1660.17 110.68 o 8 4 0 27505.31 27207.57 1828.22 o 10 4 0 6603.21 7277.29 432.40 o 12 4 0 1582.61 1736.55 165.26 o 3 5 0 1748.27 1640.04 70.64 o 5 5 0 11417.03 10292.95 529.17 o 7 5 0 9450.95 9281.20 525.23 o 9 5 0 675.69 731.29 65.02 o 11 5 0 5611.40 6524.44 467.63 o 13 5 0 2397.24 2706.80 305.84 o 0 6 0 13552.64 13612.13 703.12 o 2 6 0 1304.16 1315.97 77.07 o 4 6 0 2033.88 2106.48 123.08 o 8 6 0 527.37 507.96 67.91 o 10 6 0 5.38 26.66 47.63 o 12 6 0 10.33 3.71 59.80 o 1 7 0 3946.05 3798.16 140.15 o 3 7 0 29900.74 29415.68 1271.34 o 5 7 0 10450.71 10615.59 714.71 o 7 7 0 3912.66 4137.85 254.27 o 9 7 0 7349.65 8007.65 602.76 o 11 7 0 2038.36 2294.92 245.93 o 0 8 0 41331.02 43403.89 2669.49 o 2 8 0 11134.81 11097.83 657.46 o 6 8 0 20871.43 22768.40 1406.94 o 8 8 0 7116.54 7614.77 580.97 o 1 9 0 946.56 979.28 54.45 o 3 9 0 5761.48 6042.33 442.25 o 0 10 0 641.06 562.78 75.33 o 2 10 0 3838.96 4117.46 349.19 o 4 10 0 1367.46 1233.45 144.29 o 2 0 1 781.70 832.61 33.63 o 6 0 1 192.17 181.68 18.24 o 8 0 1 1012.35 981.73 68.84 o 10 0 1 14.19 80.43 45.08 o 12 0 1 129.98 106.62 46.01 o -11 1 1 1690.02 1578.35 139.42 o -9 1 1 2471.34 2251.31 97.39 o -7 1 1 5799.07 5153.31 248.94 o -3 1 1 2765.65 2368.94 156.75 o -1 1 1 8935.88 8927.20 296.10 o 1 1 1 7679.73 7382.19 224.91 o 3 1 1 3117.66 2826.43 143.30 o 5 1 1 8969.34 8120.12 564.75 o 7 1 1 5589.48 5391.86 334.24 o 9 1 1 2788.86 2582.54 242.85 o 11 1 1 1848.62 1881.99 136.52 o 13 1 1 1835.30 1754.18 129.84 o -14 2 1 4647.64 4440.80 554.55 o -12 2 1 7945.34 8235.96 542.61 o -10 2 1 15038.01 14255.63 623.08 o -4 2 1 26789.59 24744.83 1614.10 o -2 2 1 31033.82 27071.48 2855.09 o 0 2 1 33859.05 29632.18 1786.73 o 2 2 1 32543.63 28637.67 2014.75 o 4 2 1 26232.14 26413.94 1440.32 o 6 2 1 14307.07 12596.31 765.65 o 8 2 1 13148.59 12860.87 617.52 o 10 2 1 14859.54 14539.05 912.66 o 12 2 1 7935.84 8364.55 438.86 o 14 2 1 4559.16 4408.81 476.09 o -13 3 1 4579.25 4382.16 388.82 o -11 3 1 7765.94 7986.44 559.07 o -9 3 1 8176.75 8139.53 300.35 o -7 3 1 13335.29 13733.01 1218.56 o -5 3 1 24945.44 22262.26 1142.52 o -3 3 1 16553.21 14205.56 1127.99 o 5 3 1 25330.34 22355.70 1050.46 o 7 3 1 12941.04 12684.01 692.93 o 9 3 1 7915.19 7756.18 510.45 o 11 3 1 7398.53 7378.35 500.89 o 13 3 1 4338.48 4361.41 366.22 o -10 4 1 85.93 92.95 58.18 o -8 4 1 10.57 133.62 145.33 o -6 4 1 745.58 681.68 52.50 o -4 4 1 291.68 311.14 18.98 o -2 4 1 1556.65 1478.48 60.73 o 0 4 1 267.89 359.07 33.61 o 2 4 1 1471.68 1480.28 122.50 o 8 4 1 17.35 57.60 119.25 o 10 4 1 105.37 132.70 52.73 o -7 5 1 15409.92 14947.69 769.18 o -5 5 1 10624.76 9953.96 502.05 o -3 5 1 21361.04 19013.46 960.18 o -1 5 1 14838.17 12664.59 789.58 o 1 5 1 15724.76 13856.78 714.13 o 3 5 1 21533.72 20806.91 892.26 o 5 5 1 10086.26 9410.30 483.51 o 7 5 1 15538.01 14906.08 851.93 o 9 5 1 9579.80 9625.63 592.68 o 11 5 1 3752.39 4241.12 294.37 o -12 6 1 7520.59 8421.97 834.20 o -10 6 1 7066.93 7957.35 549.80 o -8 6 1 9840.40 10296.66 629.07 o -6 6 1 11608.41 12123.95 672.88 o -4 6 1 11613.03 11540.42 771.50 o -2 6 1 18254.86 16478.99 762.58 o 0 6 1 16969.35 16417.57 602.62 o 2 6 1 17659.12 16412.55 561.42 o 4 6 1 11728.94 11402.63 606.93 o 6 6 1 11355.41 11243.04 613.31 o 10 6 1 7008.06 7545.81 486.87 o 12 6 1 7254.37 8525.11 770.46 o -11 7 1 617.82 572.05 110.10 o -9 7 1 2080.99 2121.31 163.41 o -5 7 1 1377.52 1392.81 120.18 o -3 7 1 6909.98 6750.07 281.02 o -1 7 1 1275.61 1246.07 53.92 o 1 7 1 1522.72 1462.11 96.42 o 3 7 1 6726.86 6531.85 288.11 o 5 7 1 1048.27 979.65 77.53 o 7 7 1 2094.44 1999.74 163.41 o 9 7 1 1887.95 1988.50 160.98 o -10 8 1 380.38 544.70 88.54 o -8 8 1 70.84 244.65 65.02 o -6 8 1 37.94 59.80 52.38 o -4 8 1 467.40 468.32 66.18 o -2 8 1 153.24 110.56 28.63 o 0 8 1 21.14 56.81 22.00 o 2 8 1 207.50 215.33 27.68 o 4 8 1 425.92 479.22 58.29 o 6 8 1 43.73 122.27 44.04 o 10 8 1 369.53 402.27 81.94 o -7 9 1 2490.85 2741.46 244.30 o -5 9 1 5000.12 5562.76 369.24 o -3 9 1 805.42 867.35 105.46 o -1 9 1 4364.35 4204.13 196.15 o 1 9 1 3997.37 3900.38 222.27 o 5 9 1 5153.48 5656.87 417.68 o 7 9 1 2256.53 2201.16 226.57 o -4 10 1 7593.48 8170.59 663.03 o -2 10 1 8223.39 8581.44 703.12 o 0 10 1 7692.42 8124.12 495.68 o 2 0 2 20556.33 19638.50 572.93 o 4 0 2 17872.82 16953.88 669.83 o 6 0 2 47980.50 46008.95 1661.93 o 8 0 2 12702.91 12385.73 829.10 o 10 0 2 22106.27 23112.83 1433.02 o 12 0 2 14420.82 15206.76 978.66 o -13 1 2 2864.17 2871.26 239.20 o -11 1 2 1646.30 1507.17 101.92 o -9 1 2 11501.63 11586.35 548.75 o -7 1 2 4310.88 4021.66 153.02 o -5 1 2 11740.68 11314.21 560.87 o -3 1 2 25311.88 24485.67 723.67 o -1 1 2 6044.12 6062.19 175.82 o 1 1 2 6238.89 6367.70 165.78 o 3 1 2 25481.20 24291.15 939.88 o 5 1 2 11954.40 11839.42 400.85 o 7 1 2 4724.60 4465.14 350.23 o 9 1 2 11907.24 12408.66 1275.93 o 11 1 2 1828.60 1861.04 145.85 o -14 2 2 1594.15 1429.31 157.96 o -12 2 2 322.76 364.60 77.65 o -10 2 2 223.94 193.67 27.26 o -8 2 2 9098.23 8368.46 294.07 o -6 2 2 1162.36 1206.15 40.53 o -4 2 2 418.34 425.71 20.83 o -2 2 2 11631.17 11636.82 429.50 o 0 2 2 683.97 703.02 24.21 o 2 2 2 11572.88 11195.95 299.91 o 4 2 2 376.82 376.53 22.04 o 6 2 2 1150.15 1175.39 68.03 o 8 2 2 9078.95 8879.89 996.33 o 10 2 2 209.67 232.60 31.18 o 12 2 2 310.83 280.87 41.55 o 14 2 2 1567.77 1345.52 246.27 o -13 3 2 5285.46 5163.86 440.74 o -9 3 2 356.62 383.12 27.30 o -7 3 2 7079.94 7572.58 364.60 o -5 3 2 23611.38 22252.71 1164.90 o -3 3 2 12974.46 13025.94 422.31 o 3 3 2 13118.54 13608.31 686.67 o 5 3 2 23490.93 23467.60 1251.07 o 7 3 2 6898.31 6778.78 563.30 o 9 3 2 278.22 276.82 26.96 o 11 3 2 9353.60 10883.54 679.25 o 13 3 2 5340.01 5883.44 485.71 o -12 4 2 1061.04 1034.35 112.53 o -10 4 2 5374.07 5333.64 340.15 o -8 4 2 23531.41 22889.53 898.89 o -6 4 2 1228.98 1353.52 59.95 o -2 4 2 26855.77 26332.80 945.86 o 0 4 2 9832.48 9650.41 319.99 o 2 4 2 26477.80 25746.27 857.72 o 4 4 2 4942.06 4556.44 169.59 o 6 4 2 1372.32 1122.89 85.30 o 8 4 2 23728.30 26750.14 1545.44 o 10 4 2 5675.44 5594.87 390.10 o 12 4 2 1153.16 994.83 113.11 o -11 5 2 5955.66 6061.57 448.51 o -9 5 2 819.16 760.14 132.23 o -7 5 2 7139.23 7283.78 415.48 o -5 5 2 13351.31 12461.33 416.49 o -3 5 2 4676.64 4418.67 140.62 o -1 5 2 9648.28 8884.10 336.93 o 1 5 2 9691.72 9534.24 339.01 o 3 5 2 4877.84 4856.99 368.02 o 9 5 2 1162.09 1116.17 149.73 o 11 5 2 6026.28 5885.76 441.79 o -10 6 2 120.47 98.97 78.00 o -8 6 2 1635.66 1614.16 135.71 o -6 6 2 373.67 319.52 56.67 o -4 6 2 2506.86 2480.11 108.77 o -2 6 2 3351.38 3368.97 113.28 o 0 6 2 1997.42 1844.91 97.47 o 2 6 2 3376.58 3338.89 208.20 o 4 6 2 2453.52 2359.76 236.13 o 6 6 2 387.48 389.63 46.36 o 8 6 2 1644.78 1833.55 142.09 o -5 7 2 5662.69 5678.42 335.28 o -3 7 2 16152.43 16340.94 739.56 o -1 7 2 2943.60 2971.16 184.85 o 1 7 2 3040.84 3033.97 182.65 o 3 7 2 16249.07 16078.23 1036.55 o 7 7 2 3546.68 4002.61 426.02 o -8 8 2 6200.40 5830.48 426.37 o -6 8 2 18282.90 19889.61 1269.73 o -4 8 2 11008.99 11769.61 477.84 o -2 8 2 11119.09 11166.40 450.75 o 0 8 2 30430.54 31504.58 1305.74 o 2 8 2 11452.69 11079.75 865.03 o 4 8 2 10837.25 11296.24 660.59 o 6 8 2 18794.04 19669.64 1195.44 o 8 8 2 6408.24 6178.74 547.83 o -7 9 2 2529.02 2460.41 286.49 o -5 9 2 969.57 1033.07 119.02 o -3 9 2 5860.34 6069.22 470.99 o -1 9 2 2863.32 3072.47 149.08 o 1 9 2 2842.15 2967.70 153.92 o 3 9 2 5852.17 6045.11 432.28 o 7 9 2 2576.33 2807.05 334.82 o -4 10 2 392.73 355.91 77.88 o -2 10 2 1971.18 2092.80 207.33 o 0 10 2 384.08 329.37 60.15 o 2 10 2 1905.94 2038.33 214.63 o 4 10 2 454.61 423.59 95.15 o 4 0 3 1438.13 1443.14 42.21 o 6 0 3 1711.58 1819.43 98.87 o 8 0 3 1504.25 1484.33 105.52 o 10 0 3 2579.25 2757.04 264.06 o 12 0 3 6.27 63.93 50.70 o -13 1 3 2676.49 2587.90 275.01 o -11 1 3 2301.04 2254.41 117.94 o -9 1 3 4339.84 4240.94 407.71 o -7 1 3 14054.94 14890.19 421.38 o -5 1 3 11139.89 11146.45 283.20 o -3 1 3 12686.39 13090.94 343.39 o -1 1 3 17771.09 18377.58 498.43 o 1 1 3 16788.72 17188.09 384.60 o 3 1 3 14263.24 14999.87 361.83 o 5 1 3 11472.11 11495.46 384.14 o 7 1 3 12241.13 12256.53 636.89 o 9 1 3 5161.96 5956.49 543.89 o 11 1 3 2704.07 2933.57 170.37 o 13 1 3 2201.71 2064.99 203.51 o -12 2 3 7564.84 7564.47 618.52 o -10 2 3 15681.95 15415.67 1056.08 o -8 2 3 15928.48 16321.02 726.97 o -6 2 3 20097.89 20026.21 518.91 o -4 2 3 34882.92 35570.71 1318.96 o -2 2 3 41557.08 42108.04 1424.45 o 0 2 3 45600.06 45746.95 1159.06 o 2 2 3 42162.64 41929.83 1018.89 o 4 2 3 34097.82 34129.32 1127.46 o 6 2 3 20229.54 20450.18 833.04 o 8 2 3 16780.55 17506.56 945.55 o 10 2 3 14736.88 16053.31 1217.11 o -13 3 3 4810.51 4451.46 456.85 o -11 3 3 6629.50 6359.41 520.82 o -9 3 3 8270.66 8352.35 621.59 o -7 3 3 13872.99 14642.10 535.12 o -5 3 3 21595.15 21991.41 832.72 o -3 3 3 16220.24 16548.32 632.34 o -1 3 3 30980.59 30938.79 880.75 o 1 3 3 28962.30 28820.48 901.31 o 3 3 3 16165.80 16551.23 446.05 o 5 3 3 22483.29 23256.40 757.33 o 9 3 3 8801.85 9533.50 666.04 o 11 3 3 6623.32 7018.38 454.65 o 13 3 3 4402.41 3992.52 382.45 o -12 4 3 461.98 234.57 89.82 o -10 4 3 694.24 620.26 95.38 o -8 4 3 444.03 467.67 28.58 o -6 4 3 411.88 413.64 50.24 o -4 4 3 1184.78 1186.65 141.16 o -2 4 3 3569.90 3556.99 111.11 o 0 4 3 515.42 569.89 25.79 o 2 4 3 3504.42 3715.29 120.89 o 4 4 3 1199.82 1193.06 52.84 o 8 4 3 420.85 390.68 34.88 o -11 5 3 4824.30 4719.75 407.25 o -9 5 3 11149.29 10564.14 858.31 o -7 5 3 17780.27 18063.58 656.20 o -5 5 3 16006.59 15926.56 737.40 o -3 5 3 26529.58 26429.91 833.83 o -1 5 3 24341.07 24819.78 732.67 o 1 5 3 25488.13 25426.59 885.56 o 3 5 3 26180.19 26294.95 1269.21 o 11 5 3 4656.55 4519.26 364.48 o -10 6 3 7485.84 8147.65 753.89 o -8 6 3 9981.24 9714.64 795.61 o -6 6 3 12721.33 12842.60 1411.12 o -4 6 3 13652.48 13345.02 474.03 o -2 6 3 17968.80 17756.69 632.42 o 0 6 3 17836.86 17219.83 814.61 o 2 6 3 18003.27 18288.25 1130.60 o 4 6 3 14533.56 15924.20 737.43 o 10 6 3 8427.02 9258.25 746.01 o -9 7 3 1804.71 1940.05 211.27 o -7 7 3 2957.20 3080.91 276.52 o -5 7 3 796.60 856.57 88.54 o -3 7 3 4185.82 4082.12 158.99 o -1 7 3 835.91 775.85 95.15 o 1 7 3 1175.38 1093.48 192.27 o 3 7 3 3631.29 4026.48 214.40 o 9 7 3 1462.57 1483.90 147.65 o -8 8 3 517.58 422.08 88.89 o -6 8 3 365.29 437.15 76.61 o -4 8 3 1827.17 1752.42 153.44 o -2 8 3 767.90 670.56 73.01 o 0 8 3 432.80 444.33 57.71 o 2 8 3 779.14 677.16 65.02 o 6 8 3 424.64 426.02 88.54 o 8 8 3 590.33 604.27 95.96 o -7 9 3 3384.54 3626.53 387.08 o -5 9 3 5041.82 5272.45 465.43 o -3 9 3 1802.01 1835.52 172.80 o -1 9 3 5560.14 6125.19 494.40 o 1 9 3 4997.44 5367.83 506.45 o 3 9 3 1927.90 1951.30 167.35 o 7 9 3 2889.53 2660.79 291.82 o -4 10 3 6628.32 6442.16 488.99 o -2 10 3 6873.94 6908.40 703.82 o 0 10 3 6401.17 6973.42 745.19 o 4 10 3 6129.65 5973.37 520.71 o 0 0 4 79399.87 80004.25 3462.89 o 2 0 4 23298.37 23388.95 588.00 o 4 0 4 14437.53 14573.56 376.22 o 6 0 4 29927.19 31667.32 929.19 o 8 0 4 18870.79 20040.76 874.73 o 10 0 4 16574.94 17543.58 1336.02 o 12 0 4 9040.29 9555.17 796.65 o -13 1 4 3588.45 3455.24 311.41 o -11 1 4 3758.42 3837.00 334.35 o -9 1 4 5709.85 5970.73 275.20 o -7 1 4 3520.02 3692.85 117.33 o -5 1 4 12583.08 13040.75 314.96 o -3 1 4 17687.92 18232.42 492.72 o -1 1 4 4649.18 4567.27 109.32 o 1 1 4 4644.13 4515.59 103.82 o 3 1 4 17293.01 17737.26 452.97 o 5 1 4 12169.93 12454.17 333.63 o 7 1 4 3371.99 3546.98 167.93 o 9 1 4 5631.79 6322.91 600.79 o 11 1 4 3554.80 3788.55 272.70 o 13 1 4 3279.50 2422.05 345.13 o -12 2 4 261.81 305.38 94.34 o -10 2 4 586.93 575.41 101.17 o -8 2 4 2269.14 2305.43 124.19 o -6 2 4 42.63 50.25 27.33 o -4 2 4 1892.12 1946.58 58.57 o -2 2 4 3503.97 3672.74 132.59 o 0 2 4 199.33 211.35 16.92 o 2 2 4 3493.09 3578.92 90.63 o 4 2 4 1914.35 1898.12 60.53 o 6 2 4 49.77 43.35 29.90 o 8 2 4 2331.07 2628.46 188.67 o 10 2 4 619.93 578.66 66.18 o -11 3 4 4982.38 5058.86 375.73 o -9 3 4 2685.92 2697.76 212.66 o -7 3 4 7573.72 7634.81 249.89 o -5 3 4 9883.24 10094.10 299.19 o -3 3 4 7638.63 7655.88 208.98 o -1 3 4 8377.65 8242.33 246.38 o 1 3 4 8381.38 8410.12 203.64 o 3 3 4 7952.37 8069.96 202.83 o 5 3 4 9905.45 9969.71 345.24 o 7 3 4 7529.97 8027.93 416.06 o 9 3 4 2727.01 2803.69 214.17 o -12 4 4 3076.34 2712.14 311.98 o -10 4 4 4787.90 4613.13 337.60 o -8 4 4 10388.23 9849.66 692.23 o -6 4 4 4346.48 4381.07 159.18 o -4 4 4 8000.92 8126.62 234.63 o -2 4 4 15282.98 15334.21 421.93 o 0 4 4 6316.74 6567.48 191.47 o 2 4 4 14492.17 14786.55 529.52 o 4 4 4 8516.44 8551.11 563.76 o 6 4 4 3907.35 4392.36 262.61 o 8 4 4 10031.31 11057.27 760.96 o 12 4 4 2818.46 2757.33 330.18 o -11 5 4 3624.08 3166.09 302.95 o -9 5 4 2455.87 2357.73 218.11 o -7 5 4 6537.69 6307.73 433.79 o -5 5 4 7001.97 6930.75 237.35 o -3 5 4 4342.47 4482.64 135.39 o -1 5 4 9384.46 9785.97 319.76 o 1 5 4 9300.12 9938.10 359.61 o 3 5 4 4233.15 4503.77 195.14 o 11 5 4 3280.42 3321.85 320.79 o -10 6 4 74.29 11.59 82.63 o -8 6 4 355.40 346.17 70.81 o -6 6 4 248.45 283.94 51.80 o -4 6 4 2229.95 2120.93 93.80 o -2 6 4 1408.88 1305.04 63.85 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