# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 201.68 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7903 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 12.2653 _cell_length_b 12.5416 _cell_length_c 10.9804 _cell_angle_alpha 90.000 _cell_angle_beta 93.592 _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 -3 1 -13 140.94 135.85 13.25 o -1 1 -13 110.31 113.59 12.89 o 1 1 -13 116.68 123.42 16.35 o 3 1 -13 36.53 57.34 17.17 o 5 1 -13 84.06 76.85 19.43 o -4 2 -13 341.50 338.40 13.38 o -2 2 -13 432.65 400.48 14.69 o 0 2 -13 449.45 414.74 18.68 o 2 2 -13 478.37 427.36 18.18 o 4 2 -13 339.25 303.03 23.78 o -3 3 -13 443.91 384.31 15.48 o -1 3 -13 699.80 655.86 18.02 o 1 3 -13 1135.21 1112.23 86.63 o 3 3 -13 735.62 702.20 25.82 o 5 3 -13 517.12 480.36 24.80 o -2 4 -13 757.01 674.63 29.22 o 0 4 -13 1021.21 965.66 63.70 o 2 4 -13 921.94 907.84 58.26 o 4 4 -13 703.87 727.67 26.16 o -1 5 -13 704.61 673.32 80.00 o 1 5 -13 692.81 650.45 45.18 o 3 5 -13 634.32 611.83 25.14 o -6 0 -12 645.34 678.59 35.50 o -4 0 -12 1371.97 1319.78 32.78 o -2 0 -12 1383.94 1331.70 20.65 o 0 0 -12 811.00 838.64 20.65 o 2 0 -12 1431.77 1397.06 33.63 o 4 0 -12 1215.14 1200.90 34.99 o 6 0 -12 803.15 770.82 29.56 o 8 0 -12 641.68 619.64 26.50 o -5 1 -12 549.54 566.84 19.46 o -3 1 -12 1069.68 1044.77 14.06 o -1 1 -12 1186.33 1209.20 16.31 o 1 1 -12 889.43 913.99 15.86 o 3 1 -12 1717.47 1697.02 32.38 o 5 1 -12 898.36 923.04 26.16 o 7 1 -12 525.38 547.57 19.51 o -6 2 -12 238.10 251.31 10.71 o -4 2 -12 473.07 492.60 13.63 o -2 2 -12 874.98 909.95 18.20 o 0 2 -12 695.02 705.67 16.81 o 2 2 -12 1063.35 1047.72 46.54 o 4 2 -12 657.40 661.77 24.46 o 6 2 -12 312.55 300.99 22.42 o 8 2 -12 287.59 245.23 17.17 o -5 3 -12 124.59 143.58 11.53 o -3 3 -12 372.94 368.79 14.51 o -1 3 -12 296.61 324.00 12.72 o 1 3 -12 139.44 138.43 14.53 o 3 3 -12 175.15 156.61 21.40 o 5 3 -12 122.52 154.91 20.72 o 7 3 -12 105.53 110.75 22.08 o -4 4 -12 29.86 22.15 12.43 o -2 4 -12 34.71 25.47 20.89 o 0 4 -12 29.35 34.31 13.69 o 2 4 -12 14.23 -11.89 19.70 o 4 4 -12 13.58 20.72 20.04 o 6 4 -12 0.59 -20.38 20.38 o -5 5 -12 96.95 96.97 12.02 o -3 5 -12 158.31 156.27 23.10 o -1 5 -12 199.83 173.12 12.91 o 1 5 -12 126.75 134.19 20.38 o 3 5 -12 164.29 186.84 21.06 o 5 5 -12 116.15 95.46 21.06 o -4 6 -12 190.73 186.62 19.36 o -2 6 -12 244.60 242.03 15.37 o 0 6 -12 377.27 351.73 14.44 o 2 6 -12 292.31 262.60 18.01 o 4 6 -12 327.57 356.70 22.76 o -1 7 -12 357.82 391.68 29.56 o 1 7 -12 403.71 406.64 19.02 o 3 7 -12 282.55 247.31 22.08 o -7 1 -11 257.48 266.94 10.91 o -5 1 -11 221.96 218.72 9.87 o -3 1 -11 198.79 227.16 10.80 o -1 1 -11 363.99 437.15 11.77 o 1 1 -11 663.17 692.08 13.52 o 3 1 -11 271.04 270.11 15.90 o 5 1 -11 155.18 181.11 17.46 o 7 1 -11 101.30 124.90 15.62 o 9 1 -11 58.68 45.33 15.13 o -8 2 -11 294.42 252.90 12.60 o -6 2 -11 480.01 474.85 10.44 o -4 2 -11 658.89 686.01 15.05 o -2 2 -11 1001.81 988.24 17.70 o 0 2 -11 1273.85 1304.74 18.25 o 2 2 -11 606.11 666.87 22.76 o 4 2 -11 883.43 915.88 24.80 o 6 2 -11 493.64 506.39 18.60 o 8 2 -11 235.41 265.08 18.51 o 10 2 -11 138.19 130.51 15.45 o -7 3 -11 770.10 731.20 13.12 o -5 3 -11 1171.70 1182.27 36.63 o -3 3 -11 1210.75 1228.83 14.56 o -1 3 -11 1592.37 1603.03 20.21 o 1 3 -11 1684.13 1710.82 27.18 o 3 3 -11 1378.32 1437.34 26.16 o 5 3 -11 1179.32 1221.28 25.14 o 7 3 -11 822.61 835.83 21.94 o 9 3 -11 423.41 408.56 18.65 o -6 4 -11 968.87 876.22 16.65 o -4 4 -11 988.29 976.73 25.15 o -2 4 -11 1632.29 1643.51 37.37 o 0 4 -11 1912.06 1904.68 41.45 o 2 4 -11 1491.94 1415.26 22.08 o 4 4 -11 1488.68 1473.01 26.50 o 6 4 -11 1220.37 1205.66 22.08 o 8 4 -11 661.69 612.51 20.72 o -7 5 -11 345.77 296.39 25.15 o -5 5 -11 798.47 805.56 18.73 o -3 5 -11 1013.44 1035.69 15.72 o -1 5 -11 1509.89 1518.74 36.69 o 1 5 -11 1311.63 1440.40 25.14 o 3 5 -11 1090.84 1182.22 24.46 o 5 5 -11 966.66 968.19 24.12 o 7 5 -11 687.51 661.09 20.38 o -6 6 -11 430.35 416.51 11.95 o -4 6 -11 422.19 451.63 34.48 o -2 6 -11 541.70 530.18 15.37 o 0 6 -11 648.84 655.65 18.68 o 2 6 -11 789.53 807.85 19.70 o 4 6 -11 547.95 545.93 22.76 o 6 6 -11 436.13 452.50 19.70 o 8 6 -11 239.72 227.61 22.76 o -5 7 -11 203.38 197.96 11.76 o -3 7 -11 140.97 150.06 16.82 o -1 7 -11 199.49 209.16 17.16 o 1 7 -11 199.29 211.98 20.04 o 3 7 -11 200.03 222.51 21.06 o 5 7 -11 95.00 130.11 20.38 o 7 7 -11 115.45 131.47 18.01 o -4 8 -11 28.46 35.59 14.27 o -2 8 -11 53.63 45.01 12.01 o 0 8 -11 57.16 72.36 20.38 o 2 8 -11 28.68 53.00 20.38 o 4 8 -11 10.23 25.82 17.33 o 6 8 -11 1.62 -17.33 17.33 o -1 9 -11 35.56 49.06 12.37 o 1 9 -11 25.05 65.23 20.72 o 3 9 -11 22.47 52.32 16.99 o -10 0 -10 968.16 902.63 25.82 o -8 0 -10 889.14 852.02 19.87 o -6 0 -10 1368.45 1390.41 18.14 o -4 0 -10 2341.62 2425.25 73.21 o -2 0 -10 3311.91 3229.86 24.84 o 0 0 -10 3621.33 3655.95 57.92 o 2 0 -10 4887.08 4967.35 46.54 o 4 0 -10 1738.63 1778.08 30.23 o 6 0 -10 1271.00 1379.25 27.18 o 8 0 -10 1235.45 1198.18 26.84 o 10 0 -10 620.96 605.72 24.46 o -9 1 -10 919.37 932.10 11.76 o -7 1 -10 1101.88 1103.13 11.76 o -5 1 -10 2255.37 2376.56 18.61 o -3 1 -10 3274.47 3335.28 23.86 o -1 1 -10 2872.85 2960.24 17.65 o 1 1 -10 2584.90 2683.17 20.82 o 3 1 -10 2802.48 2749.62 49.60 o 5 1 -10 1981.89 2064.42 22.82 o 7 1 -10 1366.64 1357.69 19.44 o 9 1 -10 758.00 756.26 16.30 o 11 1 -10 412.79 396.30 32.10 o -8 2 -10 473.74 499.05 16.43 o -6 2 -10 1191.71 1260.05 12.12 o -4 2 -10 2024.24 2203.36 26.23 o -2 2 -10 1547.55 1632.14 15.99 o 0 2 -10 1534.66 1631.63 27.80 o 2 2 -10 2555.33 2633.83 30.57 o 4 2 -10 1926.46 2030.84 37.20 o 6 2 -10 1393.23 1464.77 26.67 o 8 2 -10 841.46 862.30 22.93 o 10 2 -10 307.66 298.09 15.29 o -9 3 -10 162.42 174.98 11.80 o -7 3 -10 159.94 135.32 9.45 o -5 3 -10 318.78 331.26 11.57 o -3 3 -10 809.81 814.16 16.28 o -1 3 -10 1545.40 1558.65 37.20 o 1 3 -10 1344.87 1398.96 25.14 o 3 3 -10 1449.87 1514.80 25.14 o 5 3 -10 541.84 552.72 21.40 o 7 3 -10 439.53 431.39 17.15 o 9 3 -10 202.77 209.40 15.99 o 11 3 -10 149.53 158.95 15.85 o -8 4 -10 13.42 47.27 19.45 o -6 4 -10 30.97 53.99 9.29 o -4 4 -10 185.63 211.54 10.21 o -2 4 -10 326.27 259.61 76.69 o 0 4 -10 145.25 125.70 15.97 o 2 4 -10 39.50 65.91 18.68 o 4 4 -10 116.34 151.51 19.02 o 6 4 -10 52.85 93.08 18.68 o 8 4 -10 39.70 42.96 14.20 o 10 4 -10 34.14 36.26 13.95 o -7 5 -10 41.22 46.64 11.90 o -5 5 -10 132.38 125.89 9.64 o -3 5 -10 304.45 341.55 11.91 o -1 5 -10 417.73 394.21 12.96 o 1 5 -10 332.20 321.37 16.65 o 3 5 -10 59.06 90.36 18.68 o 5 5 -10 124.77 148.80 19.70 o 7 5 -10 92.28 107.69 16.65 o 9 5 -10 53.00 89.35 20.72 o -8 6 -10 310.85 358.25 12.11 o -6 6 -10 487.29 457.45 24.06 o -4 6 -10 1021.86 1011.83 27.31 o -2 6 -10 689.35 757.74 15.37 o 0 6 -10 936.28 936.26 22.08 o 2 6 -10 676.09 638.67 18.34 o 4 6 -10 715.66 720.20 19.36 o 6 6 -10 526.51 518.07 18.68 o 8 6 -10 337.57 347.53 21.74 o -7 7 -10 564.00 556.88 13.32 o -5 7 -10 675.66 615.34 12.83 o -3 7 -10 968.08 925.53 47.22 o -1 7 -10 1394.61 1404.73 24.12 o 1 7 -10 1864.08 1990.74 25.82 o 3 7 -10 1487.59 1575.27 22.42 o 5 7 -10 1054.46 1006.24 20.72 o 7 7 -10 684.94 725.30 20.04 o -6 8 -10 598.13 525.03 18.14 o -4 8 -10 1021.40 1045.92 44.67 o -2 8 -10 1158.81 1237.65 15.96 o 0 8 -10 1617.22 1584.78 22.42 o 2 8 -10 1018.12 944.75 20.38 o 4 8 -10 1087.43 1130.58 24.46 o 6 8 -10 866.51 846.92 20.72 o 8 8 -10 483.14 525.88 23.78 o -5 9 -10 557.52 509.63 39.25 o -3 9 -10 808.33 804.76 25.82 o -1 9 -10 846.99 891.08 20.04 o 1 9 -10 805.17 828.91 23.44 o 3 9 -10 649.26 669.58 19.70 o 5 9 -10 629.11 665.51 19.70 o -2 10 -10 477.80 451.63 13.81 o 0 10 -10 612.86 557.14 19.70 o 2 10 -10 433.04 505.16 18.68 o 4 10 -10 394.67 360.44 19.02 o -11 1 -9 61.51 61.14 10.94 o -9 1 -9 30.50 59.77 15.05 o -7 1 -9 52.25 76.13 9.02 o -5 1 -9 216.85 236.28 12.06 o -3 1 -9 578.15 631.27 10.74 o -1 1 -9 744.71 786.64 15.30 o 1 1 -9 348.51 380.68 13.51 o 3 1 -9 541.30 582.56 17.38 o 5 1 -9 238.06 243.50 14.80 o 7 1 -9 239.26 244.57 14.60 o 9 1 -9 240.72 265.73 14.78 o 11 1 -9 126.77 155.00 26.50 o -10 2 -9 219.32 266.80 10.46 o -8 2 -9 839.93 848.43 27.34 o -6 2 -9 525.41 505.59 9.65 o -4 2 -9 684.74 698.93 11.22 o -2 2 -9 1382.13 1474.00 14.65 o 0 2 -9 1866.72 1791.84 20.84 o 2 2 -9 1943.56 2024.38 26.84 o 4 2 -9 1776.00 1896.50 34.65 o 6 2 -9 1306.49 1387.10 42.12 o 8 2 -9 741.96 766.66 16.55 o 10 2 -9 597.94 562.98 22.59 o 12 2 -9 190.29 170.56 14.60 o -9 3 -9 560.64 564.46 12.45 o -7 3 -9 1201.07 1244.94 29.02 o -5 3 -9 1812.11 1875.76 16.28 o -3 3 -9 2219.10 2297.91 37.66 o -1 3 -9 2558.02 2595.42 61.39 o 1 3 -9 2330.89 2339.29 25.48 o 3 3 -9 3005.72 2895.75 27.86 o 5 3 -9 1958.32 1892.86 23.61 o 7 3 -9 1250.44 1296.04 17.95 o 9 3 -9 839.93 838.65 15.67 o 11 3 -9 339.50 333.26 18.51 o -10 4 -9 428.47 398.76 14.99 o -8 4 -9 1084.69 1172.15 29.52 o -6 4 -9 1856.21 1960.14 34.28 o -4 4 -9 2826.53 2951.15 43.30 o -2 4 -9 4237.22 4355.97 66.39 o 0 4 -9 3643.41 3835.07 31.59 o 2 4 -9 3033.64 3227.31 30.23 o 4 4 -9 3113.22 3275.22 29.56 o 6 4 -9 1746.13 1703.24 76.95 o 8 4 -9 982.53 1068.04 19.21 o 10 4 -9 649.67 655.57 17.94 o -9 5 -9 779.93 791.24 38.43 o -7 5 -9 1515.40 1499.61 28.29 o -5 5 -9 1981.35 2052.24 15.53 o -3 5 -9 2589.10 2676.55 50.85 o -1 5 -9 3360.63 3378.49 29.90 o 1 5 -9 4290.32 4244.43 30.23 o 3 5 -9 2932.83 3008.20 27.18 o 5 5 -9 2393.97 2408.26 24.80 o 7 5 -9 1332.83 1414.92 24.80 o 9 5 -9 840.37 864.76 23.61 o 11 5 -9 390.12 338.36 26.50 o -8 6 -9 413.94 418.68 15.97 o -6 6 -9 981.67 949.65 19.10 o -4 6 -9 1353.60 1481.05 37.29 o -2 6 -9 2111.67 2206.04 56.73 o 0 6 -9 2103.31 2288.00 26.16 o 2 6 -9 1898.81 1929.59 22.76 o 4 6 -9 1589.07 1700.29 22.08 o 6 6 -9 971.01 914.18 19.36 o 8 6 -9 751.25 727.67 19.70 o 10 6 -9 362.45 390.67 18.68 o -7 7 -9 214.43 226.12 13.64 o -5 7 -9 516.94 569.33 12.73 o -3 7 -9 455.76 449.77 29.90 o -1 7 -9 724.60 722.92 18.34 o 1 7 -9 692.01 758.25 21.06 o 3 7 -9 345.33 350.25 19.70 o 5 7 -9 427.96 451.48 17.67 o 7 7 -9 474.41 483.08 21.74 o 9 7 -9 144.32 150.83 17.33 o -8 8 -9 101.97 106.41 12.15 o -6 8 -9 114.51 115.30 10.69 o -4 8 -9 148.37 180.20 12.53 o -2 8 -9 7.95 34.89 29.22 o 0 8 -9 59.25 66.24 15.63 o 2 8 -9 61.99 80.85 15.29 o 4 8 -9 28.81 35.33 15.63 o 6 8 -9 35.63 39.41 20.04 o 8 8 -9 11.67 30.23 16.65 o -7 9 -9 126.01 113.13 12.57 o -5 9 -9 60.10 79.90 16.99 o -3 9 -9 192.71 179.20 21.91 o -1 9 -9 126.90 153.89 16.31 o 1 9 -9 173.10 160.01 15.97 o 3 9 -9 121.31 155.93 19.70 o 5 9 -9 170.70 205.53 16.99 o 7 9 -9 38.17 42.46 16.65 o -4 10 -9 233.93 213.55 14.38 o -2 10 -9 254.77 278.57 17.67 o 0 10 -9 278.27 265.66 16.65 o 2 10 -9 300.17 351.27 20.38 o 4 10 -9 216.92 185.15 17.33 o 6 10 -9 94.87 87.31 17.33 o -3 11 -9 402.38 410.63 27.01 o -1 11 -9 443.68 507.88 18.34 o 1 11 -9 407.03 401.55 18.34 o 3 11 -9 290.06 324.77 21.74 o 5 11 -9 271.05 291.82 18.34 o 0 12 -9 325.50 251.73 18.68 o -12 0 -8 397.35 379.80 19.70 o -10 0 -8 983.06 933.88 20.72 o -8 0 -8 1353.34 1417.30 21.40 o -6 0 -8 4978.20 5093.06 149.65 o -4 0 -8 6100.19 6043.40 157.29 o -2 0 -8 4359.58 4307.46 40.94 o 0 0 -8 6401.92 6285.86 33.75 o 2 0 -8 7660.22 7337.56 50.96 o 4 0 -8 6536.24 6479.09 45.52 o 6 0 -8 5172.37 5349.87 39.75 o 8 0 -8 2688.98 2777.53 30.57 o 10 0 -8 1213.40 1256.61 25.14 o 12 0 -8 684.55 633.91 23.78 o -11 1 -8 530.33 533.90 42.12 o -9 1 -8 881.46 892.27 28.88 o -7 1 -8 1766.35 1805.27 21.94 o -5 1 -8 2578.81 2696.52 14.55 o -3 1 -8 4423.92 4401.36 72.33 o -1 1 -8 7640.93 7885.64 49.85 o 1 1 -8 6878.94 6889.68 89.23 o 3 1 -8 4111.69 4345.85 29.13 o 5 1 -8 3615.14 3710.14 25.73 o 7 1 -8 2847.42 2783.18 50.62 o 9 1 -8 1187.06 1210.23 33.97 o 11 1 -8 895.16 888.85 62.68 o 13 1 -8 275.93 284.52 13.57 o -10 2 -8 523.41 499.54 11.98 o -8 2 -8 482.51 476.39 10.26 o -6 2 -8 1312.07 1404.62 12.94 o -4 2 -8 1805.17 1951.65 28.28 o -2 2 -8 1984.02 1995.81 26.67 o 0 2 -8 2647.92 2795.51 37.72 o 2 2 -8 2510.67 2628.80 43.73 o 4 2 -8 1150.00 1222.52 19.60 o 6 2 -8 1564.63 1661.51 19.66 o 8 2 -8 902.96 928.58 16.44 o 10 2 -8 394.53 444.00 15.13 o 12 2 -8 203.53 245.58 30.06 o -11 3 -8 101.64 98.15 10.55 o -9 3 -8 389.61 463.84 14.20 o -7 3 -8 460.63 489.59 20.59 o -5 3 -8 1112.33 1166.62 16.81 o -3 3 -8 1224.69 1155.28 12.06 o -1 3 -8 644.47 701.51 12.94 o 1 3 -8 103.15 132.15 18.68 o 3 3 -8 1059.96 1073.85 23.44 o 5 3 -8 313.26 325.25 16.31 o 7 3 -8 189.38 235.76 17.33 o 9 3 -8 140.50 111.19 33.80 o 11 3 -8 71.87 79.58 17.16 o -10 4 -8 68.68 93.04 10.19 o -8 4 -8 265.48 289.44 15.05 o -6 4 -8 14.60 19.86 10.53 o -4 4 -8 4.43 17.12 9.65 o -2 4 -8 87.73 90.09 10.03 o 0 4 -8 132.23 155.93 18.34 o 2 4 -8 135.56 139.62 15.63 o 4 4 -8 814.12 842.84 21.74 o 6 4 -8 14.90 37.57 14.70 o 8 4 -8 16.02 34.59 12.32 o 10 4 -8 3.89 -5.27 21.91 o 12 4 -8 0.09 20.11 13.14 o -11 5 -8 30.87 28.23 10.67 o -9 5 -8 117.40 130.07 12.24 o -7 5 -8 312.13 297.63 22.01 o -5 5 -8 73.20 90.01 14.49 o -3 5 -8 37.33 69.97 10.50 o -1 5 -8 103.60 151.85 15.29 o 1 5 -8 655.80 663.47 17.67 o 3 5 -8 303.00 262.94 15.97 o 5 5 -8 322.69 355.34 19.70 o 7 5 -8 102.71 126.44 16.14 o 9 5 -8 28.90 35.94 12.88 o 11 5 -8 27.82 20.37 12.13 o -10 6 -8 212.32 200.46 11.84 o -8 6 -8 334.93 341.18 22.44 o -6 6 -8 412.18 430.71 14.83 o -4 6 -8 853.21 830.42 21.34 o -2 6 -8 1756.65 1784.22 16.15 o 0 6 -8 2098.68 2107.95 22.76 o 2 6 -8 1327.66 1318.44 23.44 o 4 6 -8 673.19 648.86 17.67 o 6 6 -8 565.39 647.16 20.72 o 8 6 -8 131.15 88.33 16.31 o 10 6 -8 233.18 255.28 37.54 o -9 7 -8 507.01 503.87 16.51 o -7 7 -8 1029.31 1098.95 27.23 o -5 7 -8 2133.58 2304.72 16.35 o -3 7 -8 2079.47 2155.06 27.41 o -1 7 -8 1784.45 1801.18 21.74 o 1 7 -8 1297.52 1263.41 19.70 o 3 7 -8 1067.89 1124.80 22.08 o 5 7 -8 1543.34 1501.55 20.72 o 7 7 -8 970.61 958.00 20.38 o 9 7 -8 602.04 583.63 19.02 o 11 7 -8 236.96 247.31 18.68 o -8 8 -8 738.82 700.34 17.58 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