# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Koe20 in P2(1)/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 771.14 _exptl_crystal_F_000 2368.00 _reflns_d_resolution_high 0.7491 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 12.0605 _cell_length_b 18.1508 _cell_length_c 12.1290 _cell_angle_alpha 90.000 _cell_angle_beta 93.403 _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 1 0 0 214660.62 193523.50 4411.83 o 2 0 0 2327.67 1575.25 90.74 o 3 0 0 36689.43 30089.20 723.92 o 4 0 0 7121.75 5842.23 393.66 o 5 0 0 72105.98 56954.98 1340.04 o 6 0 0 336.70 939.45 132.63 o 7 0 0 17555.03 16702.58 643.10 o 8 0 0 38.78 -131.44 140.26 o 9 0 0 5511.72 6103.83 312.69 o 10 0 0 9908.30 9109.20 388.22 o 11 0 0 3481.80 3896.78 374.25 o 12 0 0 34.29 843.23 294.44 o 13 0 0 1145.34 1293.94 326.67 o 14 0 0 335.01 -436.08 436.08 o 16 0 0 76.96 905.66 339.32 o 1 1 0 98940.86 84262.11 1405.42 o 2 1 0 68670.55 56995.40 1128.95 o 3 1 0 33308.09 28239.41 479.59 o 4 1 0 67303.34 56330.55 927.74 o 5 1 0 22558.38 19275.65 361.24 o 6 1 0 193.75 229.61 82.43 o 7 1 0 13105.45 12290.31 277.50 o 8 1 0 4022.22 3900.05 175.64 o 9 1 0 390.28 1217.79 144.04 o 10 1 0 11500.47 11579.59 335.82 o 11 1 0 1744.32 1852.63 204.40 o 12 1 0 3529.11 3987.25 264.02 o 13 1 0 12.61 -230.39 230.39 o 14 1 0 166.08 385.82 334.01 o 15 1 0 981.72 1360.28 576.83 o 16 1 0 4534.47 7678.29 539.15 o 0 2 0 88406.66 86368.96 1968.18 o 1 2 0 515.09 397.15 40.83 o 2 2 0 528.37 473.20 43.45 o 3 2 0 4133.54 4091.82 119.83 o 4 2 0 4562.07 4757.24 195.99 o 5 2 0 2588.58 2458.34 104.84 o 6 2 0 734.80 848.18 91.54 o 7 2 0 17783.26 17376.54 350.07 o 8 2 0 662.92 603.93 107.89 o 9 2 0 2291.18 2735.78 154.92 o 10 2 0 7513.23 8043.32 381.92 o 11 2 0 1948.79 2833.92 222.01 o 12 2 0 5441.86 7175.43 598.43 o 13 2 0 3340.05 4319.73 270.57 o 14 2 0 15680.76 18492.65 634.13 o 15 2 0 5013.05 6262.72 946.22 o 1 3 0 17832.00 19433.64 368.36 o 2 3 0 6755.24 5915.17 233.78 o 3 3 0 30958.33 30267.94 490.43 o 4 3 0 2498.90 2109.17 134.35 o 5 3 0 3569.07 2420.05 101.44 o 6 3 0 26411.99 23339.98 578.51 o 7 3 0 508.49 632.75 105.23 o 8 3 0 3894.84 4096.25 241.18 o 9 3 0 55.04 72.77 107.18 o 10 3 0 36799.95 37403.72 702.47 o 11 3 0 39882.27 39867.43 1020.24 o 12 3 0 1927.36 2498.08 280.32 o 13 3 0 148.19 357.14 215.25 o 14 3 0 516.16 332.76 242.52 o 15 3 0 2947.81 3626.10 320.22 o 0 4 0 29932.70 26326.39 638.76 o 1 4 0 40352.82 39736.85 724.68 o 2 4 0 64123.21 65229.45 1165.61 o 3 4 0 67260.27 64522.57 1237.09 o 4 4 0 2092.35 2368.96 115.87 o 5 4 0 304.91 537.80 75.49 o 6 4 0 64468.76 57370.58 1727.35 o 7 4 0 10815.25 12029.63 320.09 o 8 4 0 6182.00 6198.64 193.18 o 9 4 0 3437.08 3971.21 166.76 o 10 4 0 24209.86 23433.95 511.72 o 11 4 0 20863.41 20646.55 548.64 o 12 4 0 2590.93 2550.11 322.80 o 13 4 0 414.39 217.07 217.53 o 14 4 0 593.42 410.56 243.59 o 15 4 0 3618.16 3976.30 367.32 o 1 5 0 28279.58 29361.10 555.11 o 2 5 0 11495.73 7859.31 211.45 o 3 5 0 1808.14 2186.68 133.45 o 4 5 0 6564.04 6101.91 192.72 o 5 5 0 38905.94 36558.38 749.72 o 6 5 0 211.29 444.14 80.70 o 7 5 0 35.44 721.08 112.06 o 8 5 0 16779.67 17280.36 408.99 o 9 5 0 14413.29 14296.14 464.29 o 10 5 0 483.23 1078.35 260.14 o 11 5 0 427.87 291.24 193.17 o 12 5 0 2111.02 2255.84 240.96 o 13 5 0 17209.03 17112.06 498.79 o 14 5 0 394.07 688.57 251.55 o 15 5 0 1594.58 1240.07 351.28 o 0 6 0 41402.35 50261.88 1181.18 o 1 6 0 70.70 309.14 123.98 o 2 6 0 73637.21 71398.30 1281.60 o 3 6 0 48124.33 46069.60 851.84 o 4 6 0 11009.15 13171.99 308.29 o 5 6 0 34342.46 33787.66 656.85 o 6 6 0 2307.33 3076.49 169.74 o 7 6 0 751.24 1413.86 186.65 o 8 6 0 8010.69 8434.52 537.69 o 9 6 0 15739.14 17575.64 1040.96 o 10 6 0 3528.24 4443.27 273.40 o 11 6 0 3022.05 2989.39 283.54 o 12 6 0 140.39 -232.64 232.64 o 13 6 0 8852.37 9371.88 676.40 o 14 6 0 27926.47 30413.40 920.31 o 15 6 0 2123.79 2554.16 388.42 o 1 7 0 12836.51 13151.86 300.09 o 2 7 0 13875.87 13884.96 315.95 o 3 7 0 3451.72 3909.60 215.00 o 4 7 0 1473.75 1608.51 119.63 o 5 7 0 6449.94 5764.89 207.76 o 6 7 0 8638.76 9045.36 269.03 o 7 7 0 10067.58 9202.17 457.45 o 8 7 0 1357.29 1463.26 156.18 o 9 7 0 21435.79 21617.36 1333.42 o 10 7 0 4541.55 4212.64 263.45 o 11 7 0 430.62 159.82 240.00 o 12 7 0 3329.74 3897.75 333.81 o 13 7 0 1886.27 1522.55 310.00 o 14 7 0 1201.05 2503.73 643.83 o 15 7 0 2194.36 1522.87 504.42 o 0 8 0 375.43 974.08 177.43 o 1 8 0 21784.57 20761.35 431.07 o 2 8 0 6421.82 6276.12 212.11 o 3 8 0 2957.25 3254.07 159.85 o 4 8 0 7574.02 7731.66 370.93 o 5 8 0 22125.03 23215.49 491.72 o 6 8 0 317.20 335.67 117.94 o 7 8 0 6535.95 7406.41 266.16 o 8 8 0 2556.56 2760.90 181.22 o 9 8 0 17175.00 17099.68 1025.26 o 10 8 0 29408.30 28230.17 743.45 o 11 8 0 306.85 139.93 202.35 o 12 8 0 1878.17 1539.16 287.74 o 13 8 0 1755.93 1606.69 316.14 o 14 8 0 6103.42 6867.69 453.82 o 15 8 0 210.07 -110.65 494.66 o 1 9 0 291.49 393.64 80.76 o 2 9 0 11841.18 12155.06 304.00 o 3 9 0 57640.19 56861.13 1054.50 o 4 9 0 25676.44 25723.32 564.20 o 5 9 0 11825.88 11385.95 309.92 o 6 9 0 55729.70 55960.11 1059.39 o 7 9 0 40.10 247.16 131.66 o 8 9 0 236.37 218.36 146.27 o 9 9 0 745.43 737.38 166.31 o 10 9 0 3570.13 3896.95 268.59 o 11 9 0 1161.43 1263.47 227.53 o 12 9 0 5581.06 5878.78 394.48 o 13 9 0 12910.14 14187.62 580.88 o 14 9 0 3127.89 3081.30 390.30 o 0 10 0 72441.77 89022.91 2075.48 o 1 10 0 8233.05 10034.86 323.10 o 2 10 0 6406.80 8032.12 313.11 o 3 10 0 17468.90 16600.12 385.24 o 4 10 0 2425.58 2991.92 164.88 o 5 10 0 38220.95 38520.82 762.57 o 6 10 0 2121.83 2177.56 173.42 o 7 10 0 3366.62 3661.19 213.82 o 8 10 0 26437.64 26229.19 745.32 o 9 10 0 18296.83 17341.34 505.89 o 10 10 0 7093.36 6886.21 332.11 o 11 10 0 1026.36 1000.01 248.01 o 12 10 0 80.20 -6.09 392.83 o 13 10 0 556.79 526.70 391.32 o 14 10 0 15807.88 17458.88 1799.65 o 1 11 0 53553.67 54956.35 937.03 o 2 11 0 18605.53 19068.01 431.00 o 3 11 0 3542.67 3868.60 196.49 o 4 11 0 14307.08 13658.10 359.29 o 5 11 0 13114.59 13405.12 360.64 o 6 11 0 1352.88 1620.23 167.33 o 7 11 0 17605.56 17911.78 442.28 o 8 11 0 3804.97 4610.71 265.67 o 9 11 0 47.57 42.94 182.54 o 10 11 0 15918.22 13988.62 646.85 o 11 11 0 4885.05 4734.65 348.53 o 12 11 0 308.29 -20.04 474.16 o 13 11 0 1087.87 901.73 324.35 o 14 11 0 2575.49 3059.08 579.27 o 0 12 0 594662.06 637629.19 14379.83 o 1 12 0 58980.54 64678.28 1097.46 o 2 12 0 225.17 133.73 124.25 o 3 12 0 1235.35 1409.54 150.94 o 4 12 0 1758.16 2077.70 170.95 o 5 12 0 25001.02 24787.99 550.92 o 6 12 0 2637.10 2638.85 195.67 o 7 12 0 4500.33 5131.56 246.16 o 8 12 0 1633.51 1841.14 192.81 o 9 12 0 4895.65 4389.16 289.39 o 10 12 0 1013.48 1139.49 253.79 o 11 12 0 263.87 87.11 310.02 o 12 12 0 456.55 460.54 293.93 o 13 12 0 1077.84 500.44 738.73 o 1 13 0 10506.03 10655.91 317.71 o 2 13 0 3531.84 3566.18 199.67 o 3 13 0 7698.41 7595.10 279.66 o 4 13 0 40531.01 39717.08 800.99 o 5 13 0 7313.61 8689.20 312.44 o 6 13 0 93.42 170.01 154.50 o 7 13 0 4.95 17.35 158.10 o 8 13 0 3.24 238.00 165.16 o 9 13 0 4118.15 4211.09 289.86 o 10 13 0 716.57 642.75 228.03 o 11 13 0 1149.34 523.62 244.55 o 12 13 0 722.69 157.81 294.67 o 13 13 0 2684.34 2343.12 540.22 o 0 14 0 23488.82 28685.27 1200.85 o 1 14 0 223.08 173.43 143.53 o 2 14 0 1032.41 903.60 160.52 o 3 14 0 17209.72 18186.96 449.79 o 4 14 0 3299.50 3816.24 222.25 o 5 14 0 808.95 554.26 164.54 o 6 14 0 23523.25 23049.39 542.99 o 7 14 0 13689.25 13577.11 398.71 o 8 14 0 21540.88 21167.52 526.95 o 9 14 0 402.91 180.29 307.20 o 10 14 0 2425.71 2519.42 319.57 o 11 14 0 16944.63 15914.74 552.25 o 12 14 0 4843.77 4416.12 445.66 o 13 14 0 2637.36 3013.52 572.76 o 1 15 0 8566.65 8749.98 363.71 o 2 15 0 1857.69 2167.56 194.84 o 3 15 0 0.99 -68.66 155.79 o 4 15 0 403.24 381.91 164.91 o 5 15 0 13870.09 14167.79 402.37 o 6 15 0 73.29 344.58 177.73 o 7 15 0 1.57 8.49 181.69 o 8 15 0 13212.81 13607.48 415.96 o 9 15 0 803.07 873.48 245.03 o 10 15 0 43346.79 40737.41 1296.55 o 11 15 0 36799.95 35345.16 915.42 o 12 15 0 530.58 878.67 468.62 o 0 16 0 5285.49 4678.13 391.20 o 1 16 0 5293.18 5042.18 299.94 o 2 16 0 12597.60 12233.10 416.03 o 3 16 0 13399.72 13335.26 384.89 o 4 16 0 1927.91 1845.69 201.63 o 5 16 0 3634.83 3738.13 238.45 o 6 16 0 49794.47 48988.67 1118.96 o 7 16 0 6651.15 7191.76 319.21 o 8 16 0 5972.98 6237.67 400.52 o 9 16 0 492.56 704.79 245.69 o 10 16 0 3535.42 3505.80 333.38 o 11 16 0 14531.94 13699.27 539.21 o 1 17 0 6545.71 6553.01 329.40 o 2 17 0 899.29 1060.83 211.21 o 3 17 0 9288.91 9024.46 370.25 o 4 17 0 8648.05 8995.85 330.90 o 5 17 0 1033.30 1046.84 198.93 o 6 17 0 212.17 537.16 226.57 o 7 17 0 1803.94 1766.26 229.94 o 8 17 0 1730.95 1564.05 232.26 o 9 17 0 4252.37 4302.70 393.63 o 10 17 0 19.40 -274.70 274.70 o 11 17 0 455.37 307.52 393.77 o 0 18 0 51850.52 49525.23 1571.65 o 1 18 0 5548.46 5617.35 321.60 o 2 18 0 1938.63 2354.51 243.54 o 3 18 0 1357.59 1573.36 231.59 o 4 18 0 3466.35 3486.25 275.52 o 5 18 0 26484.73 25375.91 607.16 o 6 18 0 1219.75 853.67 221.05 o 7 18 0 553.81 843.58 223.32 o 8 18 0 3477.03 2966.58 306.75 o 9 18 0 3777.32 3919.31 343.69 o 10 18 0 1581.59 1151.28 334.61 o 1 19 0 8697.51 8644.59 372.90 o 2 19 0 198.73 429.30 219.08 o 3 19 0 5662.61 5578.60 327.76 o 4 19 0 1935.96 2303.13 262.57 o 5 19 0 5792.59 5904.43 346.18 o 6 19 0 3653.57 4246.85 284.81 o 7 19 0 1025.46 993.99 329.16 o 8 19 0 227.20 -59.09 262.15 o 9 19 0 7844.78 7509.21 482.48 o 0 20 0 13032.20 11348.02 745.24 o 1 20 0 3523.80 3567.08 284.35 o 2 20 0 206.07 441.76 232.49 o 3 20 0 1535.47 1722.87 254.31 o 4 20 0 1673.03 1866.99 268.90 o 5 20 0 17454.61 16568.43 543.00 o 6 20 0 5595.71 6298.49 369.86 o 7 20 0 785.48 1126.96 248.13 o 8 20 0 6368.05 6475.79 486.39 o 1 21 0 5007.62 5797.27 337.20 o 2 21 0 4554.58 4732.12 437.78 o 3 21 0 12735.37 12437.05 468.92 o 4 21 0 17098.92 17425.78 567.51 o 5 21 0 9189.13 9605.04 441.30 o 6 21 0 28314.56 26995.79 751.62 o 7 21 0 28.16 258.02 348.21 o 0 22 0 4671.30 4238.25 833.11 o 1 22 0 8229.02 8349.11 393.63 o 2 22 0 6247.90 6110.24 363.40 o 3 22 0 2301.89 2879.73 298.03 o 4 22 0 642.30 952.87 365.63 o 5 22 0 7346.72 8847.41 644.36 o 6 22 0 27.06 982.81 559.75 o 1 23 0 6273.03 6981.97 440.38 o 2 23 0 40.19 462.78 340.48 o -15 0 1 639.98 -384.01 501.17 o -14 0 1 627.25 -149.70 442.59 o -13 0 1 4598.71 4537.70 411.89 o -12 0 1 1011.96 1535.71 299.05 o -11 0 1 29933.64 34270.21 1350.55 o -10 0 1 1176.67 760.48 245.93 o -9 0 1 32635.84 34861.22 1116.06 o -8 0 1 46929.40 43501.04 1078.08 o -7 0 1 67.59 58.41 126.25 o -6 0 1 40705.72 37190.39 1079.97 o -5 0 1 1157.51 877.72 113.43 o -4 0 1 26291.06 23047.41 581.48 o -3 0 1 4455.62 3620.93 169.09 o -2 0 1 44826.66 40674.51 1164.14 o -1 0 1 10906.33 7363.87 232.38 o 0 0 1 27893.66 24573.57 1955.86 o 1 0 1 15076.95 16168.26 693.25 o 2 0 1 82045.73 73307.12 1674.30 o 3 0 1 28004.49 28234.62 1191.09 o 4 0 1 160715.78 162902.53 3698.02 o 5 0 1 668.66 2710.38 430.20 o 6 0 1 986.04 1186.24 140.76 o 7 0 1 168363.55 155710.53 4392.12 o 8 0 1 73598.80 68179.99 1626.96 o 9 0 1 65591.02 62412.91 1510.51 o 10 0 1 202582.36 200304.41 8122.82 o 11 0 1 10245.30 11324.23 470.77 o 12 0 1 3269.62 4207.67 384.11 o 13 0 1 2085.20 2434.24 527.20 o 15 0 1 4275.48 7589.09 484.69 o -15 1 1 926.47 1594.41 908.14 o -14 1 1 4249.01 4046.12 576.02 o -13 1 1 3682.49 3847.94 324.94 o -12 1 1 29900.00 30690.27 748.36 o -11 1 1 1505.86 1853.32 203.99 o -10 1 1 531.42 755.69 169.59 o -9 1 1 3460.97 3481.96 251.78 o -8 1 1 2726.69 2925.42 253.24 o -7 1 1 14027.28 13317.36 376.94 o -6 1 1 2.45 14.38 80.03 o -5 1 1 942.46 1300.77 87.76 o -4 1 1 857.94 564.68 67.96 o -3 1 1 31954.48 31170.01 526.38 o -2 1 1 1877.03 2018.01 121.74 o -1 1 1 8706.03 7641.50 270.14 o 0 1 1 185874.83 171216.38 3122.77 o 1 1 1 756.44 736.90 36.87 o 2 1 1 30174.09 23627.54 352.59 o 3 1 1 21802.00 19104.84 342.03 o 4 1 1 24640.20 26465.10 462.85 o 5 1 1 29396.40 22785.06 415.85 o 6 1 1 11311.12 12796.38 276.61 o 7 1 1 9662.17 10919.09 462.81 o 8 1 1 1507.27 1568.23 140.15 o 9 1 1 10329.13 9545.64 269.65 o 10 1 1 485.53 1115.13 380.32 o 11 1 1 2899.95 3459.62 236.57 o 12 1 1 39299.90 42355.01 967.72 o 13 1 1 6248.27 7649.03 586.21 o 14 1 1 6296.72 8771.43 867.31 o 15 1 1 1959.16 3411.92 754.46 o -15 2 1 705.57 843.19 640.42 o -14 2 1 63.09 6.66 215.79 o -13 2 1 5947.04 6724.40 656.82 o -12 2 1 0.50 -209.02 209.02 o -11 2 1 1179.03 1150.79 188.34 o -10 2 1 21303.68 21738.87 555.87 o -9 2 1 12432.11 11875.83 360.18 o -8 2 1 9837.09 9399.05 282.27 o -7 2 1 5597.83 5550.82 380.00 o -6 2 1 7736.25 6921.62 276.96 o -5 2 1 5785.36 4845.14 151.91 o -4 2 1 19316.49 19102.86 475.90 o -3 2 1 10965.52 13513.71 256.15 o -2 2 1 30438.63 29742.34 779.55 o -1 2 1 9573.87 8593.66 158.45 o 0 2 1 221.10 89.33 27.65 o 1 2 1 16380.51 18906.18 364.59 o 2 2 1 13014.44 13622.81 252.98 o 3 2 1 116683.33 106723.44 2245.04 o 4 2 1 59.92 123.72 56.95 o 5 2 1 6238.47 5919.66 162.53 o 6 2 1 5840.45 5296.15 171.54 o 7 2 1 4976.75 3955.76 162.43 o 8 2 1 3574.36 3352.66 165.63 o 9 2 1 131.47 11.06 117.77 o 10 2 1 10942.71 11145.38 273.27 o 11 2 1 2747.90 3195.64 184.71 o 12 2 1 467.66 722.26 198.32 o 13 2 1 1568.90 1862.65 235.63 o 14 2 1 1117.54 950.60 247.60 o 15 2 1 719.34 175.82 353.13 o -15 3 1 2808.08 3698.25 311.63 o -14 3 1 993.28 930.68 243.46 o -13 3 1 7595.29 8123.70 353.27 o -12 3 1 81.10 -17.01 190.15 o -11 3 1 3319.48 4177.25 248.86 o -10 3 1 22064.32 24221.96 882.90 o -9 3 1 6372.94 6244.54 282.20 o -8 3 1 273.35 217.97 118.86 o -7 3 1 35483.42 30965.35 685.97 o -6 3 1 39959.80 34848.70 953.76 o -5 3 1 1759.74 2234.01 111.86 o -4 3 1 3257.42 3905.74 121.99 o -3 3 1 28945.47 29510.22 445.45 o -2 3 1 20871.97 19435.67 379.53 o -1 3 1 164435.98 151893.50 2432.76 o 0 3 1 57877.26 58089.16 1029.53 o 1 3 1 7084.50 7960.84 237.23 o 2 3 1 1046.67 963.80 69.10 o 3 3 1 1383.95 1974.77 92.08 o 4 3 1 37270.76 33176.82 501.75 o 5 3 1 4033.16 3572.17 125.39 o 6 3 1 6126.73 6261.76 169.23 o 7 3 1 2398.66 2571.33 119.98 o 8 3 1 84.55 92.43 95.85 o 9 3 1 1050.18 1377.91 127.91 o 10 3 1 4839.37 5078.25 205.42 o 11 3 1 3634.63 3942.31 219.32 o 12 3 1 1035.11 1047.50 212.08 o 13 3 1 12615.01 12647.97 425.61 o 14 3 1 16924.80 17270.87 509.08 o 15 3 1 3477.47 3587.39 388.39 o -15 4 1 2603.79 2207.85 293.90 o -14 4 1 250.78 -184.10 235.44 o -13 4 1 3485.03 4386.87 287.46 o -12 4 1 6568.72 6622.40 325.95 o -11 4 1 103.34 255.64 224.01 o -10 4 1 491.53 734.30 248.61 o -9 4 1 5355.74 5830.82 348.67 o -8 4 1 8722.75 7330.95 350.74 o -7 4 1 15928.15 14181.90 345.02 o -6 4 1 34.54 101.60 83.36 o -5 4 1 6381.06 5249.17 147.87 o -4 4 1 517.40 315.98 57.96 o -3 4 1 675.92 1386.74 88.05 o -2 4 1 28328.78 25657.28 488.52 o -1 4 1 43296.80 38534.10 643.70 o 0 4 1 32471.80 29059.98 571.18 o 1 4 1 206.32 233.34 61.77 o 2 4 1 30494.98 32583.16 606.99 o 3 4 1 48191.13 46583.90 849.68 o 4 4 1 44022.92 42224.78 711.83 o 5 4 1 5324.34 6801.78 269.73 o 6 4 1 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