# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 400.68 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8121 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 5.2180 _cell_length_b 20.1878 _cell_length_c 10.5035 _cell_angle_alpha 90.000 _cell_angle_beta 101.139 _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 -12 781.00 882.03 93.11 o 0 2 -12 1396.53 1279.87 172.92 o 2 2 -12 1562.75 1702.70 188.07 o 0 4 -12 409.76 406.43 114.86 o 2 4 -12 1412.63 1306.37 167.87 o 1 5 -12 380.94 464.49 119.91 o 0 6 -12 2962.24 2177.29 258.75 o 2 6 -12 180.86 163.88 82.67 o 1 7 -12 1133.55 1036.26 171.66 o 0 8 -12 187.57 172.92 97.19 o 2 8 -12 197.06 335.82 145.78 o 1 9 -12 847.80 780.04 175.45 o 1 1 -11 4208.18 4212.34 228.90 o 3 1 -11 926.19 1474.24 150.20 o 0 2 -11 832.84 696.73 119.91 o 2 2 -11 587.25 544.01 113.60 o 4 2 -11 126.28 44.18 41.65 o -1 3 -11 1746.90 1472.98 186.80 o 1 3 -11 252.74 213.33 52.64 o 3 3 -11 487.45 495.93 232.87 o 0 4 -11 3646.03 3465.99 301.66 o 2 4 -11 1378.79 1244.89 112.46 o 4 4 -11 214.79 166.61 59.32 o -1 5 -11 753.10 737.12 155.25 o 1 5 -11 1042.30 965.58 143.89 o 3 5 -11 451.42 453.44 74.52 o 0 6 -11 1824.54 1611.82 196.90 o 2 6 -11 1021.35 884.38 103.24 o 4 6 -11 232.96 276.42 73.21 o 1 7 -11 1798.45 1601.72 199.43 o 3 7 -11 880.92 868.67 119.28 o 0 8 -11 846.80 853.24 151.46 o 2 8 -11 217.57 207.54 58.58 o 1 9 -11 445.40 435.46 124.96 o 3 9 -11 168.99 203.95 90.25 o 0 10 -11 1384.44 1909.70 199.43 o 2 10 -11 2219.96 2543.57 494.15 o 1 11 -11 5.87 10.10 53.01 o 0 12 -11 2890.17 2669.54 313.02 o 2 12 -11 1890.96 1690.08 224.67 o 1 13 -11 292.70 330.69 132.53 o 0 0 -10 191.44 198.16 68.16 o 2 0 -10 1489.03 1464.15 150.20 o 4 0 -10 1468.12 1558.81 162.82 o 1 1 -10 2152.46 2119.25 136.98 o 3 1 -10 372.89 379.95 57.12 o 0 2 -10 4332.27 4227.09 328.17 o 2 2 -10 1451.50 1546.99 88.35 o 4 2 -10 99.30 92.70 34.08 o -1 3 -10 57.73 39.13 44.18 o 1 3 -10 614.66 650.13 63.56 o 3 3 -10 187.84 251.16 49.06 o 0 4 -10 4082.69 3867.36 302.93 o 2 4 -10 1570.60 1616.36 145.78 o 4 4 -10 225.83 313.02 76.99 o -1 5 -10 1859.72 1446.47 188.07 o 1 5 -10 55.16 367.30 87.09 o 3 5 -10 2428.12 2400.23 151.60 o 0 6 -10 1.99 8.84 40.39 o 2 6 -10 1157.28 1253.12 107.54 o 4 6 -10 984.25 1011.99 97.09 o -1 7 -10 4264.53 3959.50 345.84 o 1 7 -10 4453.65 4131.16 335.74 o 3 7 -10 610.53 606.49 80.33 o -2 8 -10 605.88 700.52 164.09 o 0 8 -10 1225.85 1191.51 166.61 o 2 8 -10 371.25 388.05 70.09 o 4 8 -10 62.58 -7.24 61.85 o -1 9 -10 4375.07 5482.97 390.02 o 1 9 -10 1930.78 2000.58 220.88 o 3 9 -10 419.83 561.97 110.44 o -2 10 -10 1763.48 1592.89 222.15 o 0 10 -10 1306.33 2019.51 179.23 o 2 10 -10 447.97 584.95 114.23 o 4 10 -10 201.67 179.00 52.43 o -1 11 -10 1183.74 1119.57 181.76 o 1 11 -10 260.87 236.03 97.19 o 3 11 -10 1983.79 2277.78 183.02 o 0 12 -10 3132.03 4542.64 333.22 o 2 12 -10 970.85 1196.58 234.77 o -1 13 -10 3090.26 2409.53 302.93 o 3 13 -10 379.84 311.76 113.60 o 0 14 -10 234.67 300.40 108.55 o 2 14 -10 17.46 -16.41 56.80 o 1 15 -10 2235.16 2942.18 282.73 o 1 1 -9 4365.66 4597.02 199.65 o 3 1 -9 4049.52 3983.72 155.92 o 5 1 -9 905.29 898.06 83.00 o 0 2 -9 2165.91 2232.27 138.34 o 2 2 -9 1899.28 1980.80 84.24 o 4 2 -9 1163.88 980.22 200.06 o -1 3 -9 68.95 85.83 47.96 o 1 3 -9 7293.30 7681.29 396.47 o 3 3 -9 7172.94 7284.66 247.77 o 5 3 -9 1135.69 1100.63 96.38 o 0 4 -9 4053.17 4148.83 306.71 o 2 4 -9 733.90 796.79 74.95 o 4 4 -9 162.00 213.31 60.59 o -1 5 -9 4596.49 5105.58 335.74 o 1 5 -9 1712.16 1951.50 131.46 o 3 5 -9 185.06 176.71 66.90 o 5 5 -9 310.67 326.91 88.35 o 0 6 -9 2507.11 2317.39 225.93 o 2 6 -9 1117.59 1440.29 212.05 o 4 6 -9 304.19 319.25 45.28 o -1 7 -9 7046.22 6794.39 461.96 o 1 7 -9 1763.41 2038.95 229.72 o 3 7 -9 25.06 68.44 36.60 o 5 7 -9 43.98 128.52 56.17 o -2 8 -9 1636.35 1738.04 207.00 o 0 8 -9 1773.71 1885.72 200.69 o 2 8 -9 5466.54 5593.85 349.00 o 4 8 -9 1948.03 1521.58 207.63 o -1 9 -9 527.67 764.89 107.29 o 1 9 -9 2537.38 2780.61 260.01 o 3 9 -9 1933.49 1942.52 141.07 o -2 10 -9 4253.29 4257.38 371.09 o 0 10 -9 4582.04 4803.91 374.87 o 2 10 -9 244.70 364.77 103.50 o 4 10 -9 202.93 252.64 59.62 o -1 11 -9 422.75 379.61 76.20 o 1 11 -9 212.56 270.11 98.45 o 3 11 -9 58.48 49.23 39.27 o -2 12 -9 3778.30 3673.61 314.92 o 0 12 -9 1839.84 2395.64 244.87 o 2 12 -9 887.95 946.76 136.32 o 4 12 -9 177.54 119.34 58.06 o -1 13 -9 1911.45 2030.61 162.70 o 1 13 -9 1090.28 1273.55 172.92 o 3 13 -9 421.25 380.37 74.57 o 0 14 -9 2353.78 2818.48 295.35 o 2 14 -9 2525.90 2555.35 185.73 o -1 15 -9 2770.66 2461.95 195.82 o 3 15 -9 38.03 59.32 66.90 o 0 16 -9 504.47 691.68 176.71 o 1 17 -9 159.18 71.95 71.95 o 0 0 -8 20078.54 18515.13 1028.69 o 2 0 -8 9220.22 8854.69 342.13 o 4 0 -8 1830.02 1656.00 153.99 o -1 1 -8 4870.97 4670.12 335.74 o 1 1 -8 1531.26 1514.85 69.76 o 3 1 -8 907.79 844.12 86.51 o 5 1 -8 390.30 315.66 73.21 o 0 2 -8 7673.26 7687.19 326.21 o 2 2 -8 713.15 706.15 43.37 o 4 2 -8 660.74 609.64 107.29 o -1 3 -8 1419.26 1528.52 160.30 o 1 3 -8 171.47 188.35 32.47 o 3 3 -8 42.27 49.09 18.87 o 5 3 -8 229.13 122.97 40.39 o 0 4 -8 4170.39 4039.02 291.57 o 2 4 -8 488.54 579.07 46.98 o 4 4 -8 1435.81 1409.97 83.94 o -1 5 -8 6579.89 6582.34 434.19 o 1 5 -8 9071.24 10184.04 850.09 o 3 5 -8 3770.55 3680.81 171.42 o 5 5 -8 138.28 170.13 44.17 o -2 6 -8 1723.31 1748.14 190.59 o 0 6 -8 8279.71 8064.16 507.40 o 2 6 -8 9342.39 9030.37 377.16 o 4 6 -8 996.03 917.17 68.62 o -1 7 -8 5192.21 5245.68 364.77 o 1 7 -8 1014.53 1503.25 110.66 o 3 7 -8 260.59 270.94 39.56 o 5 7 -8 1153.79 1088.76 80.78 o -2 8 -8 1002.29 945.97 96.76 o 2 8 -8 306.09 509.60 126.22 o 4 8 -8 358.70 260.27 57.36 o -3 9 -8 5251.64 4779.93 368.56 o -1 9 -8 3471.51 3561.72 197.12 o 1 9 -8 2228.04 2541.47 165.94 o 3 9 -8 907.33 850.55 88.83 o 5 9 -8 861.93 792.80 72.61 o -2 10 -8 1651.33 1509.98 129.03 o 0 10 -8 1615.48 1936.21 170.40 o 2 10 -8 1301.24 1590.06 122.55 o 4 10 -8 334.95 488.01 58.20 o -3 11 -8 74.66 164.09 76.99 o -1 11 -8 3195.28 3137.89 195.85 o 1 11 -8 11706.46 13768.02 774.99 o 3 11 -8 4458.22 4252.83 231.71 o -2 12 -8 2548.98 2667.16 229.09 o 0 12 -8 1338.52 1475.01 149.57 o 2 12 -8 261.21 271.37 95.93 o 4 12 -8 982.82 934.42 102.14 o -1 13 -8 9270.52 8938.91 470.17 o 1 13 -8 1565.76 1523.47 200.69 o 3 13 -8 647.49 751.96 90.04 o -2 14 -8 163.31 137.58 71.95 o 0 14 -8 347.04 464.83 78.45 o 2 14 -8 52.82 -22.72 33.39 o 4 14 -8 67.15 20.21 33.88 o -1 15 -8 2953.79 3171.29 205.19 o 1 15 -8 686.69 1500.75 165.35 o 3 15 -8 26.96 28.82 34.28 o -2 16 -8 157.45 135.05 78.26 o 0 16 -8 2497.42 2357.78 275.16 o 2 16 -8 3054.09 2062.43 268.85 o -1 17 -8 1234.01 1237.20 131.27 o 1 17 -8 5096.87 2804.60 304.19 o 3 17 -8 1345.25 1401.40 169.77 o 0 18 -8 1968.78 2529.44 251.18 o 1 19 -8 114.44 119.91 85.83 o -1 1 -7 6609.67 6389.23 392.54 o 1 1 -7 533.67 636.83 39.03 o 3 1 -7 3509.35 3520.22 115.76 o 5 1 -7 3263.23 3185.89 233.51 o 0 2 -7 7713.15 7136.66 385.60 o 2 2 -7 6117.41 6259.53 178.12 o 4 2 -7 637.62 704.06 65.13 o -1 3 -7 15232.54 14208.52 780.04 o 1 3 -7 17641.38 18433.12 449.27 o 3 3 -7 4158.59 4061.65 151.78 o 5 3 -7 47.62 367.30 90.88 o 0 4 -7 3071.14 3346.08 239.82 o 2 4 -7 3833.99 3993.75 125.73 o 4 4 -7 2456.11 2391.73 113.01 o -1 5 -7 3408.19 3293.07 260.01 o 1 5 -7 1139.86 1115.71 66.38 o 3 5 -7 1989.13 2082.85 98.50 o 5 5 -7 870.68 1210.18 95.79 o -2 6 -7 3485.66 3538.07 192.79 o 0 6 -7 4698.82 4726.92 323.12 o 2 6 -7 1629.61 1818.16 88.47 o 4 6 -7 1628.28 1730.78 96.45 o -3 7 -7 6801.52 6196.11 416.52 o -1 7 -7 3594.39 3746.90 189.86 o 1 7 -7 164.67 120.52 36.56 o 3 7 -7 2785.54 2851.41 254.39 o 5 7 -7 1282.32 1266.79 88.72 o -4 8 -7 145.32 100.98 56.80 o -2 8 -7 8180.13 7669.27 350.49 o 0 8 -7 15645.80 14712.88 566.60 o 2 8 -7 7850.31 7778.40 331.70 o 4 8 -7 647.37 637.10 60.15 o -3 9 -7 2540.47 2682.16 244.87 o -1 9 -7 5924.95 6081.46 286.04 o 1 9 -7 6864.61 7286.96 465.12 o 3 9 -7 518.60 640.39 76.86 o 5 9 -7 255.46 310.95 50.39 o -2 10 -7 8982.30 8425.58 385.22 o 0 10 -7 934.32 1003.44 112.34 o 2 10 -7 1873.02 1989.81 132.41 o 4 10 -7 2996.98 2801.02 176.45 o -3 11 -7 143.71 89.62 59.32 o -1 11 -7 316.06 369.59 65.45 o 3 11 -7 180.36 145.60 43.85 o 5 11 -7 81.75 62.20 38.82 o -2 12 -7 7436.92 7463.34 939.07 o 0 12 -7 1430.46 1491.82 115.35 o 2 12 -7 3007.54 3175.61 200.06 o 4 12 -7 1818.03 1683.79 134.40 o -3 13 -7 1313.96 1090.54 167.87 o -1 13 -7 4596.52 4492.16 246.92 o 1 13 -7 2748.66 3674.25 295.35 o 3 13 -7 1456.91 1322.63 116.63 o -2 14 -7 3707.85 3619.79 229.35 o 0 14 -7 11511.05 10720.75 463.74 o 2 14 -7 2726.46 3469.39 661.39 o 4 14 -7 599.15 539.33 86.93 o -3 15 -7 3874.36 3987.27 352.15 o -1 15 -7 1534.39 1700.36 190.59 o 1 15 -7 493.66 520.02 140.10 o 3 15 -7 2007.15 2009.18 173.55 o -2 16 -7 2983.30 2750.14 250.55 o 0 16 -7 1109.33 1218.56 114.78 o 4 16 -7 1032.63 871.82 103.49 o 1 17 -7 902.25 724.50 171.66 o 3 17 -7 790.69 763.63 143.89 o -2 18 -7 1186.42 1101.90 180.49 o 0 18 -7 452.76 706.83 114.86 o -1 19 -7 3389.90 3224.10 262.54 o 1 19 -7 5126.91 6096.40 468.27 o 0 20 -7 2207.84 2111.65 229.72 o 2 20 -7 2281.64 2237.87 258.75 o 0 0 -6 34998.08 31184.46 2401.95 o 2 0 -6 22577.37 24570.88 821.69 o 4 0 -6 988.43 896.16 104.76 o 6 0 -6 1664.51 1721.63 176.71 o -1 1 -6 3789.85 3857.27 258.75 o 1 1 -6 4589.29 4493.40 133.20 o 3 1 -6 4134.12 3829.43 120.95 o 5 1 -6 773.36 603.95 66.65 o 0 2 -6 6715.47 6256.69 306.43 o 2 2 -6 27225.32 28100.81 662.30 o 4 2 -6 5502.75 5311.72 191.52 o 6 2 -6 753.76 780.54 147.68 o -1 3 -6 1171.98 1267.24 127.48 o 1 3 -6 1412.14 1458.78 58.30 o 3 3 -6 1147.01 1049.45 62.10 o 5 3 -6 120.64 142.92 37.74 o -2 4 -6 2574.09 2730.13 207.00 o 0 4 -6 4143.32 4057.96 271.37 o 2 4 -6 5716.58 5635.39 159.41 o 4 4 -6 5697.75 5578.12 201.84 o 6 4 -6 886.79 842.18 169.13 o -3 5 -6 3846.22 3462.20 268.85 o -1 5 -6 22795.20 22443.46 1206.03 o 1 5 -6 18308.75 20112.22 485.41 o 3 5 -6 73.30 123.70 24.99 o 5 5 -6 449.83 535.68 57.16 o -4 6 -6 1259.44 1168.79 151.46 o -2 6 -6 13949.82 13666.49 517.47 o 0 6 -6 18253.09 18932.14 690.43 o 2 6 -6 4478.98 4569.75 161.90 o 4 6 -6 49.68 54.75 19.50 o -3 7 -6 12709.88 12300.08 677.80 o -1 7 -6 149.63 176.93 38.82 o 1 7 -6 9881.84 9595.05 299.61 o 3 7 -6 5976.13 5696.72 477.11 o 5 7 -6 1260.65 1260.67 85.59 o -4 8 -6 2539.46 2728.86 251.18 o -2 8 -6 3117.26 3175.42 175.89 o 0 8 -6 539.06 590.20 55.65 o 2 8 -6 1889.71 1799.66 225.93 o 4 8 -6 703.59 658.70 74.28 o -3 9 -6 3458.17 3012.86 261.27 o -1 9 -6 2741.60 2913.83 163.76 o 1 9 -6 3858.38 4246.64 161.98 o 3 9 -6 4426.91 4339.30 214.00 o 5 9 -6 1248.20 1313.48 114.93 o -4 10 -6 2358.06 2515.55 248.65 o -2 10 -6 2243.23 2174.06 147.68 o 0 10 -6 4997.42 5569.13 367.30 o 2 10 -6 3838.04 3526.57 251.18 o 4 10 -6 1712.15 1641.85 123.08 o -3 11 -6 5933.20 5737.94 408.95 o -1 11 -6 18276.41 18485.08 1076.02 o 1 11 -6 8756.42 9350.71 305.24 o 3 11 -6 320.60 307.30 58.18 o 5 11 -6 343.96 252.39 59.53 o -4 12 -6 2673.83 2425.94 266.32 o -2 12 -6 7945.75 7836.10 361.07 o 0 12 -6 5315.45 5725.34 270.64 o 2 12 -6 3834.43 4040.09 216.19 o 4 12 -6 480.44 403.35 70.02 o -3 13 -6 3108.32 3285.49 300.40 o -1 13 -6 55.78 49.23 42.91 o 1 13 -6 2537.56 3265.30 270.11 o 3 13 -6 4263.61 4066.93 220.21 o 5 13 -6 617.89 540.18 87.46 o -2 14 -6 25.99 73.21 53.01 o 0 14 -6 266.78 228.46 68.16 o 2 14 -6 25.12 60.32 32.92 o 4 14 -6 62.67 31.10 30.63 o -3 15 -6 1702.64 1577.74 208.26 o -1 15 -6 1377.48 1427.25 239.19 o 1 15 -6 2605.01 2626.63 258.75 o 3 15 -6 3251.78 3165.34 192.83 o -2 16 -6 4969.65 4803.82 480.90 o 0 16 -6 5907.47 6008.89 302.03 o 2 16 -6 2130.59 1765.17 183.02 o 4 16 -6 68.82 86.93 43.17 o -1 17 -6 6423.16 6477.45 580.61 o 1 17 -6 4243.59 4916.25 387.49 o 3 17 -6 325.28 347.10 94.66 o -2 18 -6 809.60 820.43 170.40 o 0 18 -6 705.27 1536.09 157.77 o 2 18 -6 3506.03 3823.19 325.65 o -1 19 -6 218.34 209.52 85.83 o 3 19 -6 254.54 283.99 92.14 o 0 20 -6 576.27 686.63 119.91 o 2 20 -6 1549.27 1674.93 204.48 o -1 21 -6 574.75 282.73 106.02 o 1 21 -6 946.60 2075.05 198.16 o 1 1 -5 14494.97 14249.84 345.72 o 3 1 -5 7138.57 7138.22 194.61 o 5 1 -5 1324.95 1184.42 92.37 o 0 2 -5 10479.26 9864.90 257.20 o 2 2 -5 5528.41 5787.18 156.31 o 4 2 -5 1797.16 1837.34 92.18 o 6 2 -5 675.54 521.75 76.12 o -3 3 -5 22375.76 22148.99 1091.80 o -1 3 -5 40911.78 37385.64 1287.92 o 1 3 -5 3171.67 3177.59 95.64 o 3 3 -5 1019.26 1083.83 61.39 o 5 3 -5 2732.61 2276.64 136.10 o -4 4 -5 3919.92 3983.49 295.35 o -2 4 -5 341.90 477.11 70.68 o 0 4 -5 12311.88 12237.15 610.27 o 2 4 -5 11712.83 12292.78 305.57 o 4 4 -5 2485.70 2365.58 139.36 o 6 4 -5 32.97 31.55 40.39 o -5 5 -5 2008.51 2022.04 209.52 o -3 5 -5 537.21 925.19 114.86 o -1 5 -5 2776.09 3016.08 147.26 o 1 5 -5 14148.74 14921.33 419.23 o 3 5 -5 6333.98 6628.14 270.45 o 5 5 -5 929.70 876.19 87.34 o -4 6 -5 2613.74 2395.65 222.15 o -2 6 -5 5981.21 6227.70 272.41 o 0 6 -5 10091.74 10699.85 405.24 o 2 6 -5 7310.56 7416.71 289.85 o 4 6 -5 2125.03 2122.42 133.94 o 6 6 -5 157.27 191.97 47.00 o -5 7 -5 2850.27 2981.30 273.90 o -3 7 -5 1545.37 1692.60 165.35 o -1 7 -5 4921.67 5254.97 233.10 o 1 7 -5 11331.25 11772.39 350.90 o 3 7 -5 6638.14 6732.77 280.85 o 5 7 -5 565.27 485.77 102.87 o -4 8 -5 8225.62 8351.94 528.86 o -2 8 -5 18336.46 18282.59 689.94 o 0 8 -5 18266.76 18999.80 670.96 o 2 8 -5 580.69 694.64 64.26 o 4 8 -5 3883.46 3775.85 201.31 o -3 9 -5 5100.05 5402.19 373.61 o -1 9 -5 8725.24 9120.97 373.83 o 1 9 -5 11646.20 11762.83 362.42 o 3 9 -5 833.86 799.58 78.89 o 5 9 -5 1555.64 1479.58 121.54 o -4 10 -5 3722.84 3874.94 329.43 o -2 10 -5 309.76 302.93 78.26 o 0 10 -5 11995.74 11771.23 633.62 o 2 10 -5 12184.18 12097.18 462.90 o 4 10 -5 3178.59 3199.13 208.89 o -3 11 -5 103.12 123.70 55.54 o -1 11 -5 715.87 892.75 81.37 o 1 11 -5 282.50 308.84 47.15 o 3 11 -5 503.97 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