# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' No5A in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 481.93 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.6568 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' _cell_length_a 13.4829 _cell_length_b 15.5746 _cell_length_c 7.7545 _cell_angle_alpha 90.000 _cell_angle_beta 107.635 _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 1 -11 2018.80 1653.61 314.28 o 1 1 -11 1817.04 1675.58 310.14 o 3 1 -11 2544.22 2515.16 401.40 o 5 1 -11 2322.19 1875.61 303.56 o 7 1 -11 1938.63 1756.46 304.20 o 9 1 -11 3596.06 3103.83 557.54 o 11 1 -11 2403.31 2223.71 486.00 o 0 2 -11 3179.83 2899.51 384.58 o 2 2 -11 3562.23 3250.80 392.44 o 4 2 -11 3232.35 3281.87 386.77 o 6 2 -11 5011.55 4262.15 511.96 o 8 2 -11 3883.70 3841.41 575.59 o 10 2 -11 5107.63 4923.56 672.78 o 12 2 -11 4742.97 4606.98 650.60 o 1 3 -11 746.32 890.45 262.31 o 3 3 -11 843.33 636.91 212.29 o 5 3 -11 1231.63 1251.95 262.83 o 7 3 -11 473.07 749.02 329.54 o 9 3 -11 2303.33 2368.17 488.40 o 11 3 -11 1484.41 1267.73 409.97 o 0 4 -11 81.60 29.07 175.59 o 2 4 -11 112.61 407.00 199.65 o 4 4 -11 149.37 -26.64 156.18 o 6 4 -11 60.86 309.00 236.67 o 8 4 -11 377.84 152.88 239.04 o 10 4 -11 276.65 152.35 258.26 o 1 5 -11 1790.36 1531.45 319.92 o 3 5 -11 2207.81 2434.66 353.09 o 5 5 -11 2808.35 2322.15 468.38 o 7 5 -11 4644.99 4366.24 610.78 o 9 5 -11 2833.19 2424.00 490.44 o 2 6 -11 2707.76 2504.39 381.74 o 4 6 -11 2573.35 2508.17 532.65 o 6 6 -11 3496.01 3386.01 577.34 o 8 6 -11 4251.19 4288.13 628.19 o 10 6 -11 3253.91 3243.74 550.53 o 3 7 -11 631.82 341.39 328.82 o 5 7 -11 1277.89 1096.73 402.74 o 7 7 -11 1362.64 1621.94 454.41 o 9 7 -11 776.26 789.84 344.26 o 4 8 -11 1644.47 1442.40 445.56 o 6 8 -11 413.05 423.62 303.64 o 8 8 -11 800.69 1259.33 425.44 o -4 0 -10 5248.64 5371.88 709.03 o -2 0 -10 5484.04 5310.35 666.16 o 0 0 -10 4976.04 5221.37 635.89 o 2 0 -10 5261.33 4930.22 651.09 o 4 0 -10 6276.84 6342.84 707.11 o 6 0 -10 10533.49 10206.93 942.61 o 14 0 -10 5724.72 6051.03 603.90 o -5 1 -10 2238.38 2605.15 361.78 o -3 1 -10 807.44 767.15 225.00 o -1 1 -10 2467.45 2539.70 333.42 o 1 1 -10 2313.68 2164.24 316.94 o 3 1 -10 2369.67 2060.67 301.08 o 5 1 -10 3799.01 3435.53 363.43 o 7 1 -10 2624.43 2293.42 446.20 o 9 1 -10 1465.00 1108.77 338.87 o 13 1 -10 1849.52 1955.89 363.87 o 15 1 -10 1574.71 1625.65 256.08 o -4 2 -10 33.83 215.72 196.38 o -2 2 -10 128.09 67.36 156.45 o 0 2 -10 118.07 -23.57 151.98 o 2 2 -10 668.94 589.10 204.76 o 4 2 -10 98.91 -90.45 141.13 o 6 2 -10 323.30 155.41 211.95 o 8 2 -10 805.98 577.52 284.23 o 10 2 -10 141.50 357.25 241.63 o 12 2 -10 115.93 16.47 135.72 o 14 2 -10 14.61 -83.71 211.12 o -3 3 -10 2448.50 1958.88 316.79 o -1 3 -10 3074.41 3054.12 375.36 o 1 3 -10 2868.58 2870.45 346.73 o 3 3 -10 5554.93 5162.70 638.13 o 5 3 -10 3719.75 3141.65 509.63 o 7 3 -10 7202.08 6433.03 719.90 o 9 3 -10 4744.33 4753.01 600.58 o 11 3 -10 4106.57 4583.89 372.78 o 13 3 -10 4570.75 4471.28 531.64 o 15 3 -10 4910.52 5561.49 619.59 o -4 4 -10 1765.68 1937.30 329.57 o -2 4 -10 2927.30 3134.60 466.78 o 0 4 -10 3538.58 3804.97 427.42 o 2 4 -10 8047.03 7366.89 554.71 o 4 4 -10 5579.67 5309.07 620.86 o 6 4 -10 5624.36 5503.33 662.92 o 8 4 -10 7150.18 7359.87 777.81 o 10 4 -10 5965.19 6010.03 439.18 o 12 4 -10 4864.48 4692.19 516.17 o 14 4 -10 4697.47 5236.25 586.78 o -3 5 -10 744.80 656.61 239.22 o -1 5 -10 1467.45 1212.24 268.15 o 1 5 -10 1369.17 1877.40 304.98 o 3 5 -10 2149.73 1995.59 439.42 o 5 5 -10 1778.80 1526.70 371.05 o 7 5 -10 1984.72 1835.65 403.78 o 9 5 -10 1956.11 2087.50 266.87 o 11 5 -10 1253.21 1564.21 324.78 o 13 5 -10 1427.56 1779.73 377.10 o -2 6 -10 347.17 226.85 199.07 o 0 6 -10 396.89 249.69 202.65 o 2 6 -10 77.10 178.44 268.57 o 4 6 -10 277.76 230.50 249.42 o 6 6 -10 480.34 653.12 268.86 o 8 6 -10 797.71 941.31 202.98 o 10 6 -10 530.59 353.69 208.19 o 12 6 -10 653.43 700.32 285.59 o 14 6 -10 464.70 467.22 262.72 o -3 7 -10 3697.22 3601.98 417.20 o -1 7 -10 2855.62 2787.71 368.09 o 1 7 -10 5013.45 4625.67 658.47 o 3 7 -10 4235.89 3421.96 576.57 o 5 7 -10 4938.46 4213.84 607.78 o 7 7 -10 3710.33 3982.88 361.75 o 9 7 -10 4728.24 4774.26 391.21 o 11 7 -10 4129.80 3608.37 489.37 o 13 7 -10 3035.91 3113.35 458.63 o -2 8 -10 2717.79 2592.74 365.20 o 0 8 -10 3639.71 3260.53 582.80 o 2 8 -10 3466.59 3741.69 608.15 o 4 8 -10 2977.38 3029.34 532.38 o 6 8 -10 3153.12 3632.01 350.02 o 8 8 -10 4533.95 4630.42 391.69 o 10 8 -10 4230.74 3955.42 468.96 o 12 8 -10 2617.15 2821.24 435.24 o -1 9 -10 597.98 618.33 323.30 o 1 9 -10 454.83 638.57 346.05 o 3 9 -10 286.03 284.08 298.81 o 5 9 -10 770.25 774.08 360.01 o 7 9 -10 496.95 619.08 192.85 o 9 9 -10 1155.47 1509.02 335.44 o 11 9 -10 875.83 1119.32 328.75 o 0 10 -10 1250.32 686.09 377.31 o 2 10 -10 1177.47 1031.49 405.10 o 4 10 -10 2961.71 1780.75 484.67 o 6 10 -10 1706.42 1709.95 266.42 o 8 10 -10 1333.85 1214.09 244.74 o 10 10 -10 989.99 560.71 281.90 o 1 11 -10 3223.45 2666.48 597.35 o 3 11 -10 3736.92 2431.78 557.78 o 5 11 -10 4575.41 4488.70 410.38 o 7 11 -10 4077.65 4204.62 395.70 o 9 11 -10 4528.28 4723.74 533.68 o 4 12 -10 3672.43 3661.50 397.11 o 6 12 -10 3235.91 3125.88 560.26 o -7 1 -9 2150.09 2135.30 333.50 o -5 1 -9 4155.26 3683.46 397.90 o -3 1 -9 3036.01 2974.96 341.79 o -1 1 -9 4911.71 4758.05 425.59 o 1 1 -9 4115.64 3670.46 367.79 o 3 1 -9 4617.76 4820.15 402.36 o 5 1 -9 4630.33 3703.03 537.69 o 7 1 -9 5197.05 5671.07 477.37 o 9 1 -9 4570.96 4776.37 332.08 o 11 1 -9 4573.02 4845.71 363.59 o 13 1 -9 3681.51 4192.69 333.47 o 15 1 -9 2864.17 3223.83 550.03 o 17 1 -9 2041.89 2205.24 302.66 o -6 2 -9 3087.22 3337.73 385.82 o -4 2 -9 5999.76 5569.56 466.54 o -2 2 -9 5209.99 4916.61 461.12 o 0 2 -9 7262.85 7225.63 520.79 o 2 2 -9 6113.14 6200.56 459.77 o 4 2 -9 9267.09 8801.14 844.88 o 6 2 -9 8465.10 8023.08 771.05 o 8 2 -9 9753.29 9972.15 584.67 o 10 2 -9 12837.11 13553.43 629.30 o 12 2 -9 7483.29 8081.57 470.94 o 14 2 -9 7412.62 7726.83 484.01 o 16 2 -9 5732.34 6386.88 455.83 o -7 3 -9 867.74 934.91 260.70 o -5 3 -9 1640.84 1653.77 294.25 o -3 3 -9 1732.95 1664.08 366.51 o -1 3 -9 3087.19 2648.83 327.61 o 1 3 -9 2617.60 2369.79 285.69 o 3 3 -9 2647.00 2251.59 407.93 o 5 3 -9 4275.93 3935.21 525.67 o 7 3 -9 6630.57 6207.14 398.51 o 9 3 -9 3490.30 3356.03 292.91 o 11 3 -9 4229.77 4781.07 285.96 o 13 3 -9 4726.50 5465.62 379.95 o 15 3 -9 3149.72 3220.39 319.37 o 17 3 -9 1757.62 1575.93 271.35 o -6 4 -9 442.41 431.99 219.07 o -4 4 -9 153.11 -41.04 160.15 o -2 4 -9 128.63 145.73 159.37 o 0 4 -9 310.41 437.70 171.02 o 2 4 -9 783.55 369.63 235.91 o 4 4 -9 496.98 292.80 203.24 o 6 4 -9 534.27 426.13 183.74 o 8 4 -9 1260.27 1131.98 190.30 o 10 4 -9 609.31 616.76 161.95 o 12 4 -9 659.00 915.60 179.83 o 14 4 -9 1252.46 1108.45 219.13 o 16 4 -9 429.77 599.30 205.20 o -7 5 -9 2073.81 2182.23 535.92 o -5 5 -9 3018.50 2882.25 365.20 o -3 5 -9 3234.55 3248.69 373.32 o -1 5 -9 4210.90 4687.63 421.70 o 1 5 -9 6277.64 5651.69 648.33 o 3 5 -9 6851.81 6270.76 697.32 o 5 5 -9 6351.62 5778.36 410.38 o 7 5 -9 5382.38 5565.51 654.42 o 9 5 -9 10093.69 9717.43 563.31 o 11 5 -9 7321.40 7560.40 472.19 o 13 5 -9 7127.23 7283.14 458.75 o 15 5 -9 5330.29 5300.12 404.49 o -6 6 -9 4329.76 4600.85 453.93 o -4 6 -9 3976.22 3655.17 557.53 o -2 6 -9 5444.80 5552.94 466.24 o 0 6 -9 5533.59 4917.75 623.77 o 2 6 -9 6400.35 5946.22 688.17 o 4 6 -9 6906.38 6862.05 446.33 o 6 6 -9 6333.49 6159.65 405.17 o 8 6 -9 6268.94 6609.81 509.32 o 10 6 -9 5555.49 5766.39 522.43 o 12 6 -9 6589.77 6630.50 620.42 o 14 6 -9 6268.23 6539.14 620.27 o 16 6 -9 4775.51 4763.98 391.94 o -5 7 -9 929.28 1063.85 272.24 o -3 7 -9 747.63 572.52 278.03 o -1 7 -9 1680.30 1370.27 401.84 o 1 7 -9 1962.25 1176.25 374.21 o 3 7 -9 1542.42 1643.55 224.14 o 5 7 -9 1338.75 1196.43 203.17 o 7 7 -9 1195.21 1291.06 226.31 o 9 7 -9 1213.61 1248.91 228.22 o 11 7 -9 1165.72 1041.73 283.06 o 13 7 -9 1160.27 939.77 289.53 o 15 7 -9 440.39 545.65 283.73 o -6 8 -9 517.19 536.21 423.65 o -4 8 -9 817.11 905.13 257.04 o -2 8 -9 1182.83 1253.08 422.24 o 0 8 -9 955.86 722.57 319.40 o 2 8 -9 876.38 918.91 194.54 o 4 8 -9 508.32 460.55 191.01 o 6 8 -9 2245.85 2343.01 376.88 o 8 8 -9 1816.58 1745.31 241.66 o 10 8 -9 564.63 491.94 237.99 o 12 8 -9 421.97 130.12 194.36 o 14 8 -9 605.76 227.16 232.59 o -5 9 -9 2524.72 2648.06 378.28 o -3 9 -9 5627.56 5329.32 488.27 o -1 9 -9 3051.90 2972.36 558.57 o 1 9 -9 4853.71 4637.75 432.23 o 3 9 -9 5727.77 5677.26 415.14 o 5 9 -9 8122.86 7915.72 489.18 o 7 9 -9 6529.27 6765.90 467.30 o 9 9 -9 6956.79 7107.26 614.27 o 11 9 -9 4802.85 5489.38 554.91 o 13 9 -9 5716.39 5379.01 577.83 o -4 10 -9 1787.94 1565.75 323.90 o -2 10 -9 3836.96 2834.10 608.62 o 0 10 -9 2699.73 2223.55 498.07 o 2 10 -9 5695.41 5726.42 478.58 o 4 10 -9 4291.75 4029.50 351.83 o 6 10 -9 7044.13 7157.98 489.75 o 8 10 -9 6707.50 6943.03 463.12 o 10 10 -9 4395.84 4867.58 526.80 o 12 10 -9 4337.04 4552.36 510.81 o 14 10 -9 4621.35 4690.67 559.31 o -3 11 -9 222.43 277.19 401.96 o -1 11 -9 11.05 6.96 293.51 o 1 11 -9 292.88 226.45 174.10 o 3 11 -9 1142.83 957.18 223.41 o 5 11 -9 848.90 1056.99 218.30 o 7 11 -9 361.72 427.52 176.24 o 9 11 -9 312.21 356.69 217.04 o 11 11 -9 145.54 323.98 241.10 o 13 11 -9 272.49 242.71 239.52 o -2 12 -9 998.93 1172.64 512.04 o 0 12 -9 1850.57 1888.86 298.40 o 2 12 -9 1012.44 1051.74 391.77 o 4 12 -9 2298.11 2115.69 287.68 o 6 12 -9 1792.82 1743.56 277.08 o 8 12 -9 2771.49 3127.81 441.63 o 10 12 -9 2921.78 2780.88 418.44 o 12 12 -9 4892.74 4437.19 536.98 o -1 13 -9 5788.93 5680.30 509.64 o 1 13 -9 3843.78 4022.26 452.11 o 3 13 -9 3671.03 3713.38 391.94 o 5 13 -9 4399.06 4527.15 488.64 o 7 13 -9 4867.63 5428.10 552.72 o 9 13 -9 4754.13 4512.49 541.28 o 11 13 -9 6391.35 6735.24 646.19 o 0 14 -9 2263.45 2217.65 390.52 o 2 14 -9 2162.53 2144.67 332.18 o 4 14 -9 1940.76 1992.54 312.99 o 6 14 -9 2166.30 1773.00 362.36 o 8 14 -9 1986.46 1877.84 379.31 o 3 15 -9 23.78 35.73 190.67 o 5 15 -9 78.28 156.14 209.72 o -8 0 -8 4117.96 3928.52 587.81 o -6 0 -8 6168.28 7432.71 747.61 o -4 0 -8 1981.50 2309.07 405.32 o -2 0 -8 11226.18 10556.42 975.91 o 0 0 -8 11142.52 10770.03 898.32 o 2 0 -8 12000.78 11317.70 980.63 o 6 0 -8 14133.26 14069.64 874.49 o 8 0 -8 6356.21 6944.01 495.84 o 10 0 -8 7084.18 7451.90 641.87 o 12 0 -8 8537.99 8999.43 701.77 o 14 0 -8 5998.90 6172.91 590.81 o 16 0 -8 8218.53 8659.98 759.89 o 18 0 -8 5516.39 6325.02 648.88 o -9 1 -8 1361.74 1398.33 292.51 o -7 1 -8 2240.26 2475.68 674.65 o -5 1 -8 2417.12 2597.29 353.77 o -3 1 -8 4888.54 4341.04 377.58 o -1 1 -8 7278.40 6957.28 485.52 o 1 1 -8 5833.87 5439.50 421.70 o 3 1 -8 7026.21 7321.68 715.99 o 5 1 -8 6814.28 6884.92 508.57 o 7 1 -8 7908.64 8354.57 388.82 o 9 1 -8 1860.47 1908.10 200.17 o 11 1 -8 5233.64 5358.68 342.67 o 13 1 -8 3904.31 4176.01 321.03 o 15 1 -8 5953.83 5473.24 401.88 o 17 1 -8 4801.68 5182.06 647.13 o -10 2 -8 165.52 -106.20 286.20 o -8 2 -8 255.59 398.81 195.78 o -6 2 -8 197.41 158.60 177.17 o -4 2 -8 3194.22 2735.56 314.45 o -2 2 -8 242.91 312.89 148.53 o 0 2 -8 115.73 17.73 121.76 o 2 2 -8 315.57 347.33 206.68 o 4 2 -8 421.32 425.99 150.80 o 6 2 -8 431.53 510.52 96.93 o 8 2 -8 429.86 572.85 126.06 o 10 2 -8 181.72 211.99 116.83 o 12 2 -8 10.99 26.24 116.08 o 14 2 -8 258.87 -36.95 120.45 o 16 2 -8 641.68 737.49 219.94 o 18 2 -8 314.27 296.81 183.97 o -9 3 -8 3015.63 3020.53 601.98 o -7 3 -8 2659.19 2597.00 335.32 o -5 3 -8 4730.24 4643.18 409.07 o -3 3 -8 4808.24 4956.39 415.30 o -1 3 -8 6423.94 5977.20 485.10 o 1 3 -8 7731.57 6279.30 673.84 o 3 3 -8 13603.32 13714.37 622.41 o 5 3 -8 9012.07 9195.29 492.31 o 7 3 -8 12225.42 12523.91 498.70 o 9 3 -8 12657.85 12637.90 503.48 o 11 3 -8 8480.84 8989.16 496.93 o 13 3 -8 6945.81 6439.92 420.95 o 15 3 -8 4661.96 4735.86 377.76 o 17 3 -8 3153.99 3504.76 348.90 o -8 4 -8 3267.06 3345.98 383.96 o -6 4 -8 6097.90 6425.69 492.25 o -4 4 -8 8285.12 8643.03 576.35 o -2 4 -8 9746.74 9334.82 611.15 o 0 4 -8 10549.96 10326.82 887.20 o 2 4 -8 14251.30 14148.75 697.69 o 4 4 -8 17341.25 17225.88 791.12 o 6 4 -8 17435.12 17199.68 810.53 o 8 4 -8 16037.89 16232.96 594.30 o 10 4 -8 15592.33 15896.70 646.34 o 12 4 -8 11432.88 11990.36 1203.63 o 14 4 -8 11412.07 11347.52 605.39 o 16 4 -8 8520.62 8672.35 534.70 o 18 4 -8 8602.50 9269.87 582.84 o -9 5 -8 1691.28 1937.71 559.35 o -7 5 -8 1106.97 1121.13 252.33 o -5 5 -8 2610.04 2554.38 320.54 o -3 5 -8 2022.63 2004.36 283.66 o -1 5 -8 1305.56 1154.00 329.84 o 1 5 -8 3728.87 3957.38 304.81 o 3 5 -8 4036.95 3850.80 290.40 o 5 5 -8 3616.20 3802.24 280.74 o 7 5 -8 1980.73 2330.92 231.62 o 9 5 -8 4645.53 4820.53 265.58 o 11 5 -8 2637.19 2634.62 207.16 o 13 5 -8 1624.04 1759.01 227.26 o 15 5 -8 1407.42 1881.08 252.55 o 17 5 -8 942.38 694.35 230.14 o -8 6 -8 364.95 574.76 392.75 o -6 6 -8 67.41 213.28 181.16 o -4 6 -8 560.95 584.35 270.49 o -2 6 -8 1038.86 955.64 317.82 o 0 6 -8 815.18 881.49 160.76 o 2 6 -8 1549.06 1464.75 194.63 o 4 6 -8 1511.63 1592.57 195.44 o 6 6 -8 943.67 961.64 370.60 o 8 6 -8 2172.21 2224.02 230.36 o 10 6 -8 783.28 793.00 129.24 o 12 6 -8 1854.57 2060.57 229.62 o 14 6 -8 647.14 511.73 172.24 o 16 6 -8 673.68 785.80 202.32 o -7 7 -8 4108.15 3571.16 679.32 o -5 7 -8 4155.26 4207.40 410.01 o -3 7 -8 6092.76 6305.27 489.28 o -1 7 -8 6901.29 7043.79 451.67 o 1 7 -8 7110.41 6972.86 439.89 o 3 7 -8 7503.03 7338.08 463.40 o 5 7 -8 5459.93 5327.98 491.11 o 7 7 -8 6701.02 6733.74 425.97 o 9 7 -8 5832.71 6503.15 400.56 o 11 7 -8 4574.52 4585.86 320.49 o 13 7 -8 5402.27 5410.58 381.96 o 15 7 -8 3700.82 3672.80 340.24 o 17 7 -8 5395.34 5729.95 434.51 o -8 8 -8 3090.29 3065.90 549.41 o -6 8 -8 2949.72 2913.73 371.92 o -4 8 -8 6102.16 5632.92 632.41 o -2 8 -8 5961.74 5938.08 419.10 o 0 8 -8 5978.40 5796.11 415.22 o 2 8 -8 8179.22 8129.62 481.19 o 4 8 -8 8848.12 8928.57 516.57 o 6 8 -8 7146.56 7187.87 429.46 o 8 8 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