# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' d in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 372.00 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.7700 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 9.4192 _cell_length_b 10.4428 _cell_length_c 25.4085 _cell_angle_alpha 90.000 _cell_angle_beta 97.262 _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 -5 3 -27 499.56 164.89 111.20 o -6 2 -26 542.80 334.87 133.15 o -5 3 -26 4799.68 5289.69 505.57 o -6 2 -25 2274.54 1816.56 560.71 o -5 3 -25 1189.09 880.34 301.31 o -6 2 -24 108.29 -17.60 177.96 o -5 3 -24 4184.40 4422.40 576.86 o -6 4 -24 1461.11 997.35 292.96 o -4 4 -24 820.80 776.58 195.19 o -6 2 -23 2833.94 2532.55 494.14 o -7 3 -23 800.17 397.27 248.88 o -5 3 -23 1498.14 1234.26 322.17 o -6 4 -23 1716.93 1644.41 488.52 o -4 4 -23 1562.54 1945.36 407.07 o -8 0 -22 4851.82 5974.48 1158.25 o -6 2 -22 1346.57 671.73 272.28 o -7 3 -22 3700.93 3300.97 494.68 o -5 3 -22 2872.41 2918.03 428.65 o -6 4 -22 637.41 470.56 142.94 o -4 4 -22 2457.96 2192.43 363.71 o -8 2 -21 1766.95 2167.94 489.79 o -6 2 -21 758.81 828.28 310.74 o -7 3 -21 692.09 320.72 166.53 o -5 3 -21 3435.48 2707.61 442.26 o -6 4 -21 3447.67 3545.50 490.33 o -4 4 -21 1232.72 1285.96 289.34 o -7 5 -21 755.36 493.41 124.80 o -5 5 -21 462.71 367.52 195.37 o -8 0 -20 2557.36 2461.63 323.26 o -7 1 -20 743.17 892.50 256.68 o -8 2 -20 4193.69 3143.15 368.61 o -6 2 -20 7692.25 7577.71 790.37 o -7 3 -20 1816.83 1377.57 264.48 o -5 3 -20 287.99 363.35 163.26 o -8 4 -20 214.44 133.51 97.59 o -6 4 -20 231.79 314.01 161.81 o -4 4 -20 2544.21 2543.08 294.42 o -7 5 -20 91.78 301.85 129.34 o -5 5 -20 318.32 430.47 160.36 o -3 5 -20 300.65 227.12 85.26 o -7 1 -19 12395.37 15769.10 5284.42 o -8 2 -19 937.83 562.17 218.77 o -6 2 -19 1602.45 1332.04 470.38 o -7 3 -19 1472.11 1552.62 374.23 o -5 3 -19 3793.68 4086.26 382.03 o -8 4 -19 271.90 143.67 191.20 o -6 4 -19 563.37 511.55 172.51 o -4 4 -19 1806.83 2721.94 468.74 o -2 4 -19 5542.88 6117.24 394.19 o -7 5 -19 747.02 510.28 182.31 o -5 5 -19 2151.77 2457.82 394.73 o -3 5 -19 1173.43 1429.45 296.59 o -6 6 -19 844.61 967.24 257.77 o 0 10 -19 3048.87 3205.92 400.35 o 1 11 -19 220.45 223.12 70.93 o -8 0 -18 11588.07 11651.46 1396.07 o -9 1 -18 175.48 -9.03 120.45 o -7 1 -18 1878.60 1929.94 456.95 o -8 2 -18 3625.55 2638.86 408.70 o -6 2 -18 6607.08 6741.45 541.67 o -7 3 -18 1267.19 903.38 353.92 o -5 3 -18 902.91 1064.47 402.71 o -8 4 -18 917.16 453.14 193.19 o -6 4 -18 1438.50 1489.67 284.44 o -4 4 -18 1489.94 1044.51 210.97 o -2 4 -18 4478.11 4515.28 567.97 o -7 5 -18 256.92 111.20 90.16 o -5 5 -18 581.26 603.16 149.66 o -3 5 -18 6944.00 6591.25 505.75 o -1 5 -18 9976.54 10722.86 595.72 o -6 6 -18 424.19 293.69 151.47 o -4 6 -18 2603.54 2732.28 278.27 o -1 9 -18 2829.81 2527.11 529.51 o 1 9 -18 3024.81 3099.44 409.79 o 2 10 -18 152.15 212.42 189.75 o -1 11 -18 2719.60 2073.06 439.54 o 1 11 -18 2046.24 2855.81 372.60 o 3 11 -18 65.88 -5.08 133.51 o -9 1 -17 6390.47 7279.45 469.09 o -7 1 -17 7069.87 6616.64 617.49 o -8 2 -17 710.15 527.52 276.09 o -6 2 -17 2450.25 2493.55 584.30 o -9 3 -17 2778.60 2414.10 524.80 o -7 3 -17 5332.71 4685.44 531.33 o -5 3 -17 1464.52 1713.34 331.78 o -8 4 -17 390.98 260.31 129.70 o -6 4 -17 3262.21 3644.01 368.25 o -4 4 -17 8293.81 8175.25 521.53 o -2 4 -17 8962.17 9190.01 358.27 o -7 5 -17 3379.02 3316.76 366.80 o -5 5 -17 5683.69 6941.35 507.02 o -3 5 -17 10299.58 11061.72 678.08 o -1 5 -17 5162.44 5088.51 213.33 o -8 6 -17 322.41 421.40 209.16 o -6 6 -17 1910.22 2072.52 453.51 o -4 6 -17 4955.85 4864.66 371.15 o -7 7 -17 625.04 372.78 148.39 o -2 8 -17 1762.65 1883.50 400.72 o 0 8 -17 4201.12 3714.75 342.49 o 2 8 -17 1149.77 1137.94 296.41 o -1 9 -17 581.19 998.07 342.67 o 1 9 -17 1791.97 2004.86 366.25 o 3 9 -17 725.84 433.37 235.64 o 0 10 -17 145.00 56.96 81.63 o 2 10 -17 240.49 91.06 136.60 o 4 10 -17 293.67 227.66 126.98 o -1 11 -17 59.94 134.60 64.03 o 1 11 -17 104.62 214.96 159.63 o -8 0 -16 4700.24 5081.80 652.32 o -9 1 -16 89.70 141.83 105.36 o -7 1 -16 1519.30 1357.61 314.55 o -8 2 -16 1535.47 1183.10 264.48 o -6 2 -16 1864.89 1383.55 305.84 o -9 3 -16 1285.29 970.86 401.08 o -7 3 -16 4279.29 3777.52 444.25 o -5 3 -16 5400.09 5364.97 421.40 o -8 4 -16 904.23 599.72 286.80 o -6 4 -16 2163.32 2112.61 347.02 o -4 4 -16 2616.25 2871.96 398.90 o -2 4 -16 7482.70 8604.08 444.98 o -7 5 -16 1930.11 2261.90 488.15 o -5 5 -16 4879.42 5092.68 552.01 o -3 5 -16 2402.59 3140.25 416.14 o -1 5 -16 13326.38 13830.82 403.08 o -8 6 -16 2091.70 1911.25 627.29 o -6 6 -16 3749.99 3850.99 492.51 o -4 6 -16 8936.38 9364.52 509.20 o -2 6 -16 8998.51 9313.55 519.17 o -7 7 -16 912.17 602.62 194.10 o -5 7 -16 2462.69 2605.84 423.76 o -1 7 -16 1122.22 993.00 264.48 o -2 8 -16 3713.82 3367.55 291.51 o 0 8 -16 4565.52 4380.68 328.34 o 2 8 -16 3441.05 3029.05 438.27 o -1 9 -16 226.48 425.93 200.99 o 1 9 -16 271.58 245.80 137.50 o 3 9 -16 339.09 619.13 263.94 o -2 10 -16 634.98 297.68 177.23 o 0 10 -16 185.07 213.87 130.43 o 2 10 -16 52.49 -8.34 143.13 o 4 10 -16 43.92 213.15 188.48 o -1 11 -16 538.96 165.44 118.82 o 1 11 -16 378.49 285.71 236.91 o 3 11 -16 652.08 659.40 313.64 o -9 1 -15 1728.20 1872.74 333.25 o -7 1 -15 2036.95 1643.32 349.02 o -8 2 -15 2347.24 2582.44 547.83 o -6 2 -15 5488.00 5298.03 586.84 o -9 3 -15 468.90 588.47 206.98 o -7 3 -15 828.41 471.10 264.48 o -5 3 -15 7081.54 6578.91 464.21 o -8 4 -15 2661.99 2315.78 517.90 o -6 4 -15 7555.18 8381.87 519.54 o -4 4 -15 10890.43 11518.67 695.13 o -2 4 -15 7480.01 7488.10 388.02 o 2 4 -15 14919.12 14772.30 505.57 o -9 5 -15 1800.28 1916.88 470.38 o -7 5 -15 2005.88 1895.83 476.91 o -5 5 -15 7095.33 7820.61 732.32 o -3 5 -15 5637.58 5590.27 278.27 o -1 5 -15 5359.89 5062.03 379.31 o -8 6 -15 2961.65 2687.11 452.78 o -6 6 -15 5382.12 5805.77 614.23 o -4 6 -15 3703.93 3912.66 348.84 o -2 6 -15 3881.53 3721.28 463.30 o 0 6 -15 347.73 317.64 122.08 o -7 7 -15 3174.16 3662.87 462.03 o -5 7 -15 5670.44 5472.90 561.08 o -3 7 -15 12617.92 13134.78 615.50 o -1 7 -15 10069.26 10384.73 615.13 o 1 7 -15 16939.45 17806.07 990.09 o 3 7 -15 2235.67 1843.05 295.50 o 0 8 -15 1514.99 1376.48 262.85 o 2 8 -15 6249.44 5567.23 713.09 o 4 8 -15 2723.28 2840.94 453.87 o -1 9 -15 1925.20 1601.06 317.64 o 1 9 -15 955.64 1329.50 258.50 o 3 9 -15 766.23 298.04 216.23 o 5 9 -15 664.05 616.77 289.70 o -2 10 -15 166.75 143.49 136.41 o 0 10 -15 236.46 174.87 128.98 o 2 10 -15 1959.67 1649.49 378.40 o 4 10 -15 2267.81 2673.14 662.84 o 6 10 -15 6068.03 6281.96 592.28 o -1 11 -15 134.10 54.96 84.53 o 1 11 -15 27.67 111.20 113.01 o 3 11 -15 720.13 610.78 264.67 o 5 11 -15 117.01 459.13 216.05 o 0 12 -15 1148.47 822.48 251.24 o -10 0 -14 1185.18 866.20 329.79 o -8 0 -14 20.13 149.48 96.14 o -9 1 -14 1104.21 685.84 184.01 o -7 1 -14 3119.61 3173.99 344.12 o -10 2 -14 1952.36 1823.41 443.53 o -8 2 -14 1464.97 1177.30 265.39 o -6 2 -14 1482.91 1104.56 236.91 o -9 3 -14 2476.16 1807.31 491.96 o -7 3 -14 6394.45 5912.08 474.91 o -5 3 -14 9761.53 10129.31 643.61 o -8 4 -14 2809.46 3105.24 668.65 o -6 4 -14 7197.45 6597.78 451.33 o -4 4 -14 5691.32 5552.36 312.74 o -2 4 -14 7228.59 7090.10 345.21 o 0 4 -14 3780.99 3836.11 232.92 o -9 5 -14 5456.06 6179.10 585.02 o -7 5 -14 9327.70 9716.44 960.34 o -5 5 -14 7371.04 7814.80 614.41 o -3 5 -14 2189.18 2389.79 321.26 o -1 5 -14 3742.98 3706.23 274.46 o -8 6 -14 3947.60 4141.41 518.45 o -6 6 -14 12595.48 13282.81 3956.92 o -4 6 -14 4083.04 4126.54 358.81 o -2 6 -14 12304.00 13126.94 429.56 o 0 6 -14 6959.73 6878.40 409.24 o 2 6 -14 902.50 813.77 210.79 o -7 7 -14 1644.98 1619.20 343.39 o -5 7 -14 2171.65 2165.03 262.67 o -3 7 -14 4078.68 3877.70 229.87 o -1 7 -14 2392.48 2206.58 323.62 o 1 7 -14 1745.19 1288.68 241.81 o 3 7 -14 605.68 562.71 172.88 o -6 8 -14 2737.20 2516.23 369.52 o 0 8 -14 1326.52 1063.02 323.26 o 2 8 -14 1236.47 608.97 203.35 o 4 8 -14 3776.17 4426.39 382.40 o -1 9 -14 688.21 823.57 178.32 o 1 9 -14 7149.21 7959.74 576.68 o 3 9 -14 4986.44 4742.03 443.17 o 5 9 -14 8026.08 9249.33 1051.77 o -2 10 -14 531.33 928.05 323.62 o 0 10 -14 1113.67 1492.76 299.86 o 2 10 -14 1636.10 1455.93 361.35 o 4 10 -14 581.76 252.87 242.35 o 6 10 -14 867.65 1098.39 533.14 o -1 11 -14 347.40 411.06 208.61 o 1 11 -14 2185.27 2209.30 447.88 o 3 11 -14 3267.02 3164.56 443.17 o 5 11 -14 3865.68 3367.55 693.86 o 0 12 -14 1082.93 804.70 276.09 o 2 12 -14 444.06 454.23 177.41 o -9 1 -13 628.53 470.04 180.34 o -7 1 -13 85.55 183.22 74.19 o -10 2 -13 1434.75 1266.62 368.61 o -8 2 -13 1979.28 1543.01 425.93 o -6 2 -13 5922.96 6600.13 474.19 o -9 3 -13 2396.49 1539.38 342.12 o -7 3 -13 2624.33 2763.12 514.27 o -5 3 -13 1680.80 1346.55 227.48 o -3 3 -13 13437.50 13270.11 521.17 o -8 4 -13 8070.18 8910.83 1013.31 o -6 4 -13 16574.27 16377.34 1177.30 o -4 4 -13 25408.15 25793.75 777.13 o -2 4 -13 16398.49 16061.34 564.16 o 0 4 -13 14440.22 14396.98 450.60 o -9 5 -13 2043.89 2126.58 322.71 o -7 5 -13 7066.01 6771.92 584.30 o -5 5 -13 5323.63 5317.80 394.73 o -3 5 -13 6854.92 6961.49 392.74 o -1 5 -13 5350.05 5244.63 232.92 o 1 5 -13 3154.63 2647.20 243.62 o -8 6 -13 1725.47 1889.85 401.81 o -6 6 -13 1861.40 1290.31 255.78 o -4 6 -13 6082.89 5803.05 396.91 o -2 6 -13 4956.73 4848.01 174.36 o 0 6 -13 6312.04 5926.41 496.13 o 2 6 -13 2225.69 2439.86 349.38 o 4 6 -13 1423.71 1806.58 311.47 o -7 7 -13 5943.60 5973.75 539.85 o -5 7 -13 5970.15 5570.13 417.22 o -3 7 -13 2023.03 2310.90 220.29 o -1 7 -13 2288.88 2220.00 318.36 o 1 7 -13 3539.38 3856.43 514.46 o 3 7 -13 70.15 190.65 210.97 o 5 7 -13 1030.89 1265.28 399.99 o -6 8 -13 1800.31 1710.08 401.08 o -4 8 -13 983.62 798.71 171.61 o -2 8 -13 3391.26 3659.06 340.31 o 0 8 -13 5318.38 5648.86 413.60 o 2 8 -13 8214.70 7742.97 634.18 o 4 8 -13 4920.69 4293.61 352.83 o 6 8 -13 5940.62 6881.49 728.87 o -3 9 -13 280.74 105.39 70.20 o -1 9 -13 2098.78 2132.02 389.11 o 1 9 -13 1672.70 2111.52 407.43 o 3 9 -13 2012.06 2505.71 505.02 o 5 9 -13 1727.59 1824.00 368.97 o -2 10 -13 2801.81 3059.17 417.95 o 0 10 -13 5517.75 5908.27 621.30 o 2 10 -13 6264.97 5241.80 562.89 o 4 10 -13 4663.27 4673.10 598.08 o 6 10 -13 5472.52 4297.96 562.17 o -1 11 -13 107.54 -13.24 117.55 o 1 11 -13 6.56 17.05 120.45 o 3 11 -13 178.37 431.74 240.54 o 5 11 -13 119.02 260.86 126.62 o -2 12 -13 912.05 587.56 252.33 o 0 12 -13 3472.08 2984.61 341.40 o 2 12 -13 5743.01 5492.13 519.35 o -10 0 -12 683.20 399.45 222.22 o -8 0 -12 598.53 505.20 226.75 o -9 1 -12 438.06 335.91 136.55 o -7 1 -12 573.04 597.36 151.83 o -10 2 -12 940.85 940.03 256.11 o -8 2 -12 1630.46 1433.08 323.80 o -6 2 -12 2823.93 2939.26 431.56 o -9 3 -12 2392.12 2977.53 378.95 o -7 3 -12 9798.95 11020.18 628.92 o -5 3 -12 10482.96 11057.18 474.55 o -3 3 -12 12310.06 12178.43 480.17 o -10 4 -12 1208.76 806.97 332.87 o -8 4 -12 671.25 437.00 184.85 o -6 4 -12 3033.67 3464.60 335.96 o -4 4 -12 1217.73 1336.03 196.28 o -2 4 -12 176.81 124.80 59.50 o 0 4 -12 11010.56 10648.79 270.71 o -9 5 -12 4620.43 4404.44 565.07 o -7 5 -12 7189.39 7622.88 607.88 o -5 5 -12 9858.38 9152.28 567.79 o -3 5 -12 7825.77 7979.17 286.75 o -1 5 -12 2799.30 2856.79 148.67 o 1 5 -12 2168.46 1743.82 198.82 o 3 5 -12 2958.83 2949.60 305.66 o -8 6 -12 4350.56 4094.43 566.16 o -6 6 -12 6534.88 5731.40 457.86 o -4 6 -12 140.15 175.78 112.83 o -2 6 -12 1441.26 1554.46 161.90 o 0 6 -12 815.73 667.56 58.45 o 2 6 -12 625.12 897.58 178.68 o 4 6 -12 1065.87 1223.38 270.29 o -7 7 -12 686.17 270.29 125.89 o -5 7 -12 2048.09 2335.55 342.12 o -3 7 -12 4094.16 4260.49 213.92 o -1 7 -12 3912.16 3840.80 326.90 o 1 7 -12 3883.79 4130.16 616.40 o 3 7 -12 1840.85 2167.76 339.40 o 5 7 -12 2760.89 3288.28 587.02 o -8 8 -12 2858.10 2783.98 580.12 o -6 8 -12 4834.66 4798.09 581.94 o -4 8 -12 4357.95 4862.67 366.61 o -2 8 -12 4898.06 5395.44 447.52 o 0 8 -12 4815.71 5239.98 397.27 o 2 8 -12 4110.58 5022.84 405.07 o 4 8 -12 5412.49 5505.01 500.13 o 6 8 -12 814.19 1009.50 305.30 o -7 9 -12 640.88 465.30 157.28 o -3 9 -12 5255.43 5798.34 448.79 o -1 9 -12 8756.64 9018.04 511.37 o 1 9 -12 10041.89 9631.91 571.42 o 3 9 -12 5652.49 6556.42 522.62 o 5 9 -12 4656.15 5295.67 632.19 o 7 9 -12 1849.80 2112.61 445.52 o -2 10 -12 159.80 399.27 190.11 o 0 10 -12 77.74 106.85 126.98 o 2 10 -12 196.62 442.62 303.30 o 4 10 -12 340.48 523.35 287.70 o 6 10 -12 180.97 166.89 99.05 o -1 11 -12 2297.23 2880.30 334.69 o 1 11 -12 5668.37 6917.59 616.77 o 3 11 -12 4116.22 4607.80 617.86 o 5 11 -12 3080.42 3820.33 438.81 o -2 12 -12 46.15 115.92 125.35 o 0 12 -12 84.02 171.97 169.61 o 2 12 -12 45.11 462.76 185.94 o 4 12 -12 12.81 -97.59 166.16 o -9 1 -11 2975.45 3122.68 320.22 o -7 1 -11 7920.39 7301.98 521.35 o -10 2 -11 2411.55 2105.67 705.02 o -8 2 -11 2646.21 3193.04 468.56 o -6 2 -11 4364.45 4800.81 333.42 o -9 3 -11 2860.36 2999.82 315.88 o -7 3 -11 1121.77 957.08 224.76 o -5 3 -11 6935.26 7081.76 644.52 o -3 3 -11 10230.60 10614.38 428.83 o 1 3 -11 52382.81 54606.39 1016.40 o -10 4 -11 4532.57 4790.25 361.57 o -8 4 -11 3939.51 3605.19 447.34 o -6 4 -11 1436.55 1362.87 247.61 o -4 4 -11 4394.20 3728.36 332.51 o -2 4 -11 321.15 344.72 65.85 o 0 4 -11 2805.74 2879.76 179.95 o 2 4 -11 6325.34 6265.81 589.74 o -9 5 -11 2193.86 2110.98 573.77 o -7 5 -11 1734.28 2021.18 329.61 o -5 5 -11 1502.85 1574.03 294.78 o -3 5 -11 1051.09 1118.73 119.40 o -1 5 -11 1262.83 1349.58 166.35 o 1 5 -11 354.56 677.54 202.81 o 3 5 -11 361.63 236.91 142.04 o -8 6 -11 3504.31 3011.46 473.46 o -6 6 -11 4887.11 4937.95 459.67 o -4 6 -11 2180.76 2487.17 363.80 o -2 6 -11 254.61 234.55 120.90 o 0 6 -11 459.80 478.50 48.65 o 2 6 -11 3175.01 3649.27 347.75 o 4 6 -11 1044.79 835.72 195.91 o -9 7 -11 2051.64 2216.37 524.43 o -7 7 -11 1931.71 1848.12 403.44 o -5 7 -11 3933.76 3648.54 294.23 o -3 7 -11 1056.88 1134.84 138.51 o -1 7 -11 429.15 468.87 77.78 o 1 7 -11 417.02 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