# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in C c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 247.19 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.7706 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 13.1793 _cell_length_b 11.8967 _cell_length_c 12.3141 _cell_angle_alpha 90.000 _cell_angle_beta 96.028 _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 -15 337.32 327.33 22.03 o -2 2 -15 28.55 13.15 9.80 o -3 3 -15 683.86 684.84 33.72 o -6 0 -14 316.77 304.46 26.23 o -4 0 -14 517.54 559.42 40.33 o -2 0 -14 382.70 407.05 30.09 o -5 1 -14 42.33 50.12 8.77 o -3 1 -14 50.38 43.26 10.56 o -1 1 -14 95.26 112.82 33.56 o -6 2 -14 501.68 533.78 23.25 o -4 2 -14 343.52 362.45 15.14 o -2 2 -14 496.51 495.86 41.82 o -5 3 -14 150.26 187.31 30.47 o -3 3 -14 4.13 8.44 7.24 o -1 3 -14 45.27 36.17 10.88 o -4 4 -14 415.86 451.42 28.17 o -2 4 -14 700.45 641.45 48.04 o -3 5 -14 2.56 5.90 6.74 o -7 1 -13 884.11 866.45 31.46 o -5 1 -13 307.32 296.42 14.56 o -3 1 -13 864.11 862.49 25.04 o -1 1 -13 828.56 862.29 41.64 o -8 2 -13 17.17 17.70 9.48 o -6 2 -13 58.77 69.19 10.00 o -4 2 -13 5.46 8.59 6.75 o -2 2 -13 45.42 33.37 10.32 o -7 3 -13 523.54 564.78 20.55 o -5 3 -13 499.59 505.00 18.42 o -3 3 -13 550.06 591.91 27.89 o -1 3 -13 1205.80 1133.67 53.83 o -6 4 -13 37.60 27.98 9.43 o -4 4 -13 6.26 6.20 5.06 o -2 4 -13 82.05 83.79 10.09 o -5 5 -13 244.33 248.87 17.72 o -3 5 -13 792.76 819.81 31.69 o -1 5 -13 1064.99 1054.44 33.77 o -4 6 -13 2.11 2.60 7.68 o -2 6 -13 72.37 78.70 24.73 o -3 7 -13 363.61 404.27 32.16 o -8 0 -12 259.43 284.57 22.80 o -6 0 -12 250.22 310.72 20.33 o -4 0 -12 982.91 986.66 54.47 o -2 0 -12 2922.25 2888.22 74.95 o 0 0 -12 3041.37 2943.33 100.17 o -9 1 -12 25.88 28.13 9.91 o -7 1 -12 278.80 300.32 21.63 o -5 1 -12 91.55 102.88 11.60 o -3 1 -12 385.48 367.39 12.86 o -1 1 -12 333.68 298.21 15.83 o -8 2 -12 789.19 821.89 27.79 o -6 2 -12 1298.32 1321.69 38.67 o -4 2 -12 980.71 962.02 24.20 o -2 2 -12 1659.22 1694.99 34.71 o 0 2 -12 252.49 262.53 30.52 o -9 3 -12 21.95 7.41 8.87 o -7 3 -12 0.82 -2.28 6.42 o -5 3 -12 116.59 118.26 11.56 o -3 3 -12 15.85 18.03 6.36 o -1 3 -12 201.26 223.97 12.53 o -8 4 -12 389.97 380.23 26.53 o -6 4 -12 1049.68 1087.76 33.69 o -4 4 -12 472.17 496.87 16.98 o -2 4 -12 970.38 934.59 30.10 o -7 5 -12 12.48 19.26 8.82 o -5 5 -12 142.62 144.70 8.54 o -3 5 -12 125.54 136.17 20.04 o -1 5 -12 131.57 115.44 8.81 o -6 6 -12 511.76 509.82 23.27 o -4 6 -12 587.67 617.51 40.74 o -2 6 -12 749.29 751.43 20.41 o -5 7 -12 1.16 -6.35 9.16 o -3 7 -12 3.18 -0.89 12.93 o -4 8 -12 610.18 690.47 66.94 o -3 9 -12 48.85 44.22 30.80 o -11 1 -11 218.03 241.60 19.02 o -9 1 -11 480.60 546.19 26.15 o -7 1 -11 1054.67 1082.90 27.28 o -5 1 -11 2441.64 2478.44 46.37 o -3 1 -11 1090.49 1103.34 22.23 o -1 1 -11 1234.44 1269.45 28.85 o -10 2 -11 18.68 13.77 8.73 o -8 2 -11 86.71 95.79 13.76 o -6 2 -11 94.47 114.03 9.74 o -4 2 -11 546.79 577.66 23.57 o -2 2 -11 134.72 145.52 8.99 o 0 2 -11 362.63 345.76 17.75 o -9 3 -11 595.64 572.66 21.89 o -7 3 -11 1360.83 1417.18 37.86 o -5 3 -11 1631.32 1628.70 35.11 o -3 3 -11 743.05 756.57 19.34 o -1 3 -11 2560.38 2524.62 51.73 o -10 4 -11 36.23 57.14 17.98 o -8 4 -11 145.57 188.20 23.84 o -6 4 -11 126.54 126.33 10.50 o -4 4 -11 392.25 369.53 20.58 o -2 4 -11 453.03 416.18 18.15 o 0 4 -11 432.04 392.50 14.55 o -9 5 -11 611.18 632.56 25.14 o -7 5 -11 820.39 845.88 23.46 o -5 5 -11 188.69 178.01 9.11 o -3 5 -11 344.87 349.04 12.60 o -1 5 -11 2305.41 2219.24 54.98 o -8 6 -11 128.12 150.32 11.60 o -6 6 -11 162.89 164.22 9.51 o -4 6 -11 33.92 32.23 3.81 o -2 6 -11 210.55 196.01 13.94 o -7 7 -11 630.31 639.49 33.47 o -5 7 -11 664.95 677.65 28.82 o -3 7 -11 1264.21 1211.44 29.53 o -1 7 -11 1635.56 1522.25 34.05 o -6 8 -11 66.62 56.62 10.85 o -4 8 -11 13.01 17.09 9.33 o -2 8 -11 17.69 23.31 20.35 o -5 9 -11 782.27 778.17 46.96 o -3 9 -11 438.66 451.34 75.80 o -4 10 -11 15.12 37.00 17.82 o -12 0 -10 363.90 451.34 32.04 o -10 0 -10 338.04 287.68 31.47 o -8 0 -10 964.87 1056.68 43.45 o -6 0 -10 1004.82 1039.90 32.62 o -4 0 -10 4634.72 4383.78 107.59 o -2 0 -10 1008.03 1028.96 30.10 o 0 0 -10 3101.69 3215.46 97.91 o -11 1 -10 200.59 223.81 16.42 o -9 1 -10 24.02 24.43 9.54 o -7 1 -10 82.78 86.65 10.03 o -5 1 -10 240.74 241.48 12.41 o -3 1 -10 703.33 684.48 15.33 o -1 1 -10 268.16 262.21 18.75 o -10 2 -10 1608.20 1538.17 39.01 o -8 2 -10 1010.91 1029.59 34.24 o -6 2 -10 1748.40 1833.79 41.83 o -4 2 -10 640.21 654.57 16.74 o -2 2 -10 1937.07 1876.75 37.83 o 0 2 -10 2501.02 2533.51 60.59 o -11 3 -10 56.07 44.58 13.28 o -9 3 -10 44.30 46.37 9.40 o -7 3 -10 126.89 139.98 20.95 o -5 3 -10 4.63 10.36 7.25 o -3 3 -10 280.99 288.94 10.14 o -1 3 -10 823.63 851.98 20.55 o -10 4 -10 445.51 479.21 37.67 o -8 4 -10 845.10 810.45 23.70 o -6 4 -10 1957.35 1986.98 47.75 o -4 4 -10 899.69 914.60 18.37 o -2 4 -10 1556.55 1500.03 23.98 o 0 4 -10 789.41 805.67 19.24 o -9 5 -10 60.91 59.84 11.36 o -7 5 -10 125.68 118.69 11.33 o -5 5 -10 163.70 171.87 10.10 o -3 5 -10 180.62 180.79 7.48 o -1 5 -10 146.67 138.35 7.33 o 13 5 -10 9.22 8.62 12.57 o -10 6 -10 194.02 227.84 18.55 o -8 6 -10 691.32 646.51 22.96 o -6 6 -10 855.81 879.64 23.77 o -4 6 -10 1825.65 1747.29 29.31 o -2 6 -10 1613.35 1561.63 32.92 o 12 6 -10 336.19 336.27 24.44 o -9 7 -10 26.88 10.05 7.49 o -7 7 -10 234.69 234.22 13.87 o -5 7 -10 209.40 225.04 19.61 o -3 7 -10 142.92 159.27 12.93 o -1 7 -10 74.70 76.47 6.36 o -8 8 -10 357.50 368.02 21.77 o -6 8 -10 906.21 915.31 39.89 o -4 8 -10 788.27 758.76 22.09 o -2 8 -10 1402.32 1323.74 42.19 o -7 9 -10 80.22 73.06 13.38 o -5 9 -10 144.75 138.73 12.16 o -3 9 -10 176.84 179.88 51.36 o -6 10 -10 268.28 284.63 38.58 o -4 10 -10 794.50 778.88 52.84 o -3 11 -10 71.99 -4.24 30.09 o -13 1 -9 691.32 688.19 46.26 o -11 1 -9 830.67 865.00 32.75 o -9 1 -9 941.18 950.12 27.20 o -7 1 -9 1331.90 1286.59 28.93 o -5 1 -9 1400.69 1436.35 31.14 o -3 1 -9 1212.70 1245.93 21.97 o -1 1 -9 4844.24 4841.58 80.02 o 1 1 -9 4348.61 4124.62 89.00 o 13 1 -9 745.68 806.20 48.46 o 15 1 -9 175.08 250.51 31.65 o -12 2 -9 57.46 59.27 14.00 o -10 2 -9 47.61 49.66 10.55 o -8 2 -9 125.08 147.68 14.87 o -6 2 -9 35.54 31.55 7.18 o -4 2 -9 174.69 158.91 13.98 o -2 2 -9 370.76 381.62 10.50 o 0 2 -9 251.86 271.32 14.36 o 12 2 -9 182.26 207.13 22.75 o 14 2 -9 4.37 -4.52 24.73 o -11 3 -9 531.29 548.60 24.61 o -9 3 -9 1459.70 1466.57 34.77 o -7 3 -9 1364.45 1313.87 32.98 o -5 3 -9 1953.49 1945.96 37.14 o -3 3 -9 2735.44 2743.08 45.63 o -1 3 -9 4668.45 4725.03 78.54 o 11 3 -9 366.51 359.30 25.86 o 13 3 -9 871.48 829.08 47.90 o -12 4 -9 137.64 134.98 18.46 o -10 4 -9 103.72 109.27 16.98 o -8 4 -9 901.51 855.79 22.75 o -6 4 -9 354.34 377.16 12.55 o -4 4 -9 887.35 883.79 18.24 o -2 4 -9 558.62 595.41 12.24 o 0 4 -9 1872.50 1807.59 32.26 o 10 4 -9 48.28 35.46 11.16 o 12 4 -9 60.51 33.77 13.99 o 14 4 -9 33.07 122.50 19.07 o -11 5 -9 724.98 745.27 41.12 o -9 5 -9 1111.57 1119.48 35.03 o -7 5 -9 994.63 997.29 28.47 o -5 5 -9 990.77 1007.17 21.29 o -3 5 -9 1075.60 1047.26 18.97 o -1 5 -9 2226.16 2221.46 42.76 o 9 5 -9 356.91 346.72 18.79 o 11 5 -9 984.05 891.82 39.42 o 13 5 -9 485.29 455.23 33.63 o -10 6 -9 127.10 102.24 20.13 o -8 6 -9 285.75 297.33 27.06 o -6 6 -9 419.41 431.53 23.32 o -4 6 -9 527.13 557.92 13.98 o -2 6 -9 165.16 177.58 20.61 o 0 6 -9 1739.30 1694.34 34.33 o 10 6 -9 29.12 18.08 15.12 o 12 6 -9 1.01 -7.21 10.74 o -9 7 -9 1228.02 1226.17 37.75 o -7 7 -9 1127.78 1123.20 38.66 o -5 7 -9 2035.09 2032.93 36.62 o -3 7 -9 2043.12 2012.70 49.79 o -1 7 -9 2535.53 2425.29 46.97 o 9 7 -9 241.04 233.83 14.41 o 11 7 -9 400.60 352.66 22.89 o -8 8 -9 1.10 2.61 6.64 o -6 8 -9 58.71 60.85 13.60 o -4 8 -9 413.92 386.48 15.08 o -2 8 -9 110.51 129.23 8.87 o -7 9 -9 370.15 343.63 32.00 o -5 9 -9 1198.64 1152.44 50.50 o -3 9 -9 914.04 884.40 25.59 o -6 10 -9 33.96 51.36 19.85 o -4 10 -9 168.42 116.61 22.21 o -2 10 -9 12.10 4.24 20.49 o -5 11 -9 444.25 391.82 33.93 o -3 11 -9 134.74 114.59 32.36 o -12 0 -8 1191.03 1143.68 49.48 o -10 0 -8 728.58 723.69 36.81 o -8 0 -8 2245.83 2159.69 59.43 o -6 0 -8 678.42 620.50 38.22 o -4 0 -8 2227.55 2209.40 51.81 o -2 0 -8 2234.52 2045.33 48.09 o 0 0 -8 9975.64 10290.03 267.08 o 10 0 -8 1269.79 1263.41 55.39 o 12 0 -8 234.20 229.03 42.10 o 14 0 -8 954.96 955.96 57.65 o -13 1 -8 57.49 45.12 12.46 o -11 1 -8 78.93 94.97 12.25 o -9 1 -8 217.58 215.01 13.68 o -7 1 -8 188.98 199.81 10.98 o -5 1 -8 109.17 134.99 12.46 o -3 1 -8 195.32 207.69 7.71 o -1 1 -8 271.69 301.75 7.35 o 1 1 -8 620.60 658.58 15.08 o 9 1 -8 403.95 397.30 24.02 o 11 1 -8 62.39 71.89 15.61 o 13 1 -8 78.58 58.13 23.10 o 15 1 -8 38.29 38.99 15.54 o -12 2 -8 487.56 528.26 36.83 o -10 2 -8 465.94 480.00 24.32 o -8 2 -8 958.30 969.92 22.88 o -6 2 -8 4092.74 4016.89 70.86 o -4 2 -8 4011.80 4165.35 68.14 o -2 2 -8 6241.12 6267.88 105.60 o 0 2 -8 6323.75 6306.18 122.25 o 8 2 -8 3462.95 3398.85 106.39 o 10 2 -8 839.71 867.37 37.87 o 12 2 -8 553.69 520.37 35.89 o 14 2 -8 492.73 498.88 37.66 o -13 3 -8 124.06 131.48 18.87 o -11 3 -8 41.05 31.79 11.42 o -9 3 -8 382.27 379.92 28.72 o -7 3 -8 304.20 312.96 19.22 o -5 3 -8 380.19 353.89 10.92 o -3 3 -8 67.18 83.61 10.92 o -1 3 -8 196.11 195.80 5.27 o 1 3 -8 1466.62 1435.07 32.78 o 9 3 -8 105.65 137.05 13.42 o 11 3 -8 15.25 11.44 18.79 o 13 3 -8 72.91 82.51 19.92 o 15 3 -8 15.86 14.98 16.67 o -12 4 -8 757.75 818.36 37.20 o -10 4 -8 1189.47 1195.64 41.64 o -8 4 -8 704.47 710.95 27.28 o -6 4 -8 695.89 733.41 25.50 o -4 4 -8 3155.76 3234.80 53.81 o -2 4 -8 1101.75 1131.73 19.68 o 0 4 -8 4536.65 4638.40 84.63 o 8 4 -8 1383.93 1324.87 42.10 o 10 4 -8 953.94 1005.55 40.13 o 12 4 -8 935.13 854.80 43.80 o 14 4 -8 570.04 644.14 41.96 o -11 5 -8 69.52 63.68 15.34 o -9 5 -8 31.41 29.73 9.32 o -7 5 -8 1.14 3.15 5.86 o -5 5 -8 691.56 702.54 17.73 o -3 5 -8 352.09 380.41 9.95 o -1 5 -8 214.01 222.28 14.14 o 7 5 -8 3.28 3.96 5.09 o 9 5 -8 178.94 209.81 22.32 o 11 5 -8 56.05 44.08 12.86 o 13 5 -8 5.30 4.10 23.45 o -12 6 -8 651.32 651.72 33.59 o -10 6 -8 680.59 700.08 27.28 o -8 6 -8 1163.27 1146.42 40.45 o -6 6 -8 808.01 876.92 27.56 o -4 6 -8 4622.06 4558.35 89.49 o -2 6 -8 343.65 362.39 21.34 o 0 6 -8 901.76 887.72 17.94 o 8 6 -8 1240.10 1194.32 36.74 o 10 6 -8 932.87 906.93 35.46 o 12 6 -8 420.64 414.12 28.40 o 14 6 -8 609.65 584.37 39.84 o -11 7 -8 209.09 235.39 34.07 o -9 7 -8 267.37 311.65 28.52 o -7 7 -8 32.81 28.49 8.11 o -5 7 -8 329.37 331.07 14.52 o -3 7 -8 122.58 134.89 11.85 o -1 7 -8 135.18 133.39 7.76 o 7 7 -8 7.33 4.66 6.92 o 9 7 -8 46.25 42.95 8.62 o 11 7 -8 50.24 27.27 11.44 o 13 7 -8 61.50 111.62 17.94 o -10 8 -8 605.38 594.25 38.03 o -8 8 -8 751.37 754.68 25.00 o -6 8 -8 2081.52 2071.42 45.59 o -4 8 -8 2913.81 2774.20 52.86 o -2 8 -8 2345.98 2275.79 43.91 o 8 8 -8 514.24 510.19 24.73 o 10 8 -8 594.44 559.50 23.74 o 12 8 -8 597.58 575.33 32.07 o -9 9 -8 80.06 110.49 22.21 o -7 9 -8 138.33 176.83 16.88 o -5 9 -8 38.63 52.28 10.06 o -3 9 -8 409.36 393.33 26.39 o 7 9 -8 34.72 31.37 3.39 o -8 10 -8 258.96 229.43 27.11 o -6 10 -8 209.25 186.42 23.35 o -4 10 -8 530.09 528.71 32.86 o -2 10 -8 270.52 259.28 25.75 o -7 11 -8 107.60 108.88 23.21 o -5 11 -8 116.52 150.74 22.68 o -3 11 -8 101.19 116.99 27.27 o -4 12 -8 753.95 817.36 66.26 o -13 1 -7 326.52 376.92 23.65 o -11 1 -7 667.86 643.92 26.81 o -9 1 -7 1827.32 1806.91 51.15 o -7 1 -7 3709.50 3557.70 62.68 o -5 1 -7 2282.65 2270.75 38.59 o -3 1 -7 2851.52 2836.40 41.97 o -1 1 -7 8347.78 8356.21 147.31 o 1 1 -7 4989.06 4759.84 101.69 o 7 1 -7 1620.81 1567.18 49.45 o 9 1 -7 2681.11 2585.65 71.77 o 11 1 -7 1698.57 1634.34 48.73 o 13 1 -7 558.23 559.42 28.64 o 15 1 -7 504.66 538.38 34.28 o -14 2 -7 119.67 94.57 22.58 o -12 2 -7 0.17 5.43 13.21 o -10 2 -7 232.90 209.06 15.03 o -8 2 -7 197.02 208.87 16.25 o -6 2 -7 118.75 119.38 19.18 o -2 2 -7 826.54 825.06 14.66 o 0 2 -7 2146.72 2349.96 39.48 o 6 2 -7 320.77 336.55 14.84 o 8 2 -7 556.83 535.34 24.16 o 10 2 -7 126.94 104.16 12.10 o 12 2 -7 295.93 276.78 27.76 o 14 2 -7 75.31 81.93 27.72 o -13 3 -7 41.26 56.25 14.69 o -11 3 -7 643.10 674.66 28.61 o -9 3 -7 1284.88 1347.23 35.63 o -7 3 -7 3418.85 3290.71 77.04 o -5 3 -7 5011.57 5059.92 99.47 o -3 3 -7 9119.53 9321.13 172.53 o -1 3 -7 2951.60 2707.18 36.12 o 1 3 -7 5533.23 5383.82 146.38 o 7 3 -7 5481.85 5467.46 178.17 o 9 3 -7 1204.81 1233.59 44.22 o 11 3 -7 654.87 666.74 34.33 o 13 3 -7 720.55 726.22 33.80 o 15 3 -7 387.68 462.79 30.71 o -12 4 -7 301.45 327.19 21.54 o -10 4 -7 375.58 363.42 30.67 o -8 4 -7 320.44 341.87 15.13 o -6 4 -7 433.78 420.94 27.36 o -4 4 -7 2163.55 2032.38 39.78 o -2 4 -7 390.19 388.04 12.42 o 0 4 -7 234.88 242.91 8.47 o 6 4 -7 825.72 805.77 23.03 o 8 4 -7 104.69 99.04 18.37 o 10 4 -7 103.18 97.21 14.13 o 12 4 -7 23.06 5.93 11.30 o 14 4 -7 21.78 15.97 16.39 o -13 5 -7 668.09 650.68 42.72 o -11 5 -7 1126.26 1148.04 40.41 o -9 5 -7 1100.79 1107.78 30.88 o -7 5 -7 637.66 656.08 46.87 o -5 5 -7 166.41 183.18 24.93 o -3 5 -7 3941.39 4019.07 71.27 o -1 5 -7 3710.29 3749.05 67.49 o 7 5 -7 4863.50 4755.65 145.95 o 9 5 -7 646.05 641.73 25.57 o 11 5 -7 655.94 645.97 33.63 o 13 5 -7 463.79 424.01 32.78 o 15 5 -7 354.58 349.13 56.94 o -12 6 -7 136.74 148.65 17.15 o -10 6 -7 619.37 573.92 24.19 o -8 6 -7 102.83 96.27 11.29 o -6 6 -7 236.00 253.64 11.83 o -4 6 -7 3300.62 3419.69 66.98 o -2 6 -7 179.80 137.24 30.13 o 0 6 -7 73.01 72.14 3.18 o 6 6 -7 96.35 104.84 6.78 o 8 6 -7 242.65 268.31 20.63 o 10 6 -7 595.36 583.66 26.99 o 12 6 -7 97.05 106.96 17.66 o 14 6 -7 33.42 15.26 17.24 o -11 7 -7 1015.29 981.37 34.71 o -9 7 -7 1152.72 1144.17 33.02 o -7 7 -7 2396.80 2395.83 52.62 o -5 7 -7 2543.88 2539.86 50.75 o -3 7 -7 4335.31 4289.66 79.03 o -1 7 -7 970.61 997.89 17.84 o 5 7 -7 1091.06 1068.71 21.48 o 7 7 -7 2329.14 2165.96 59.91 o 9 7 -7 1162.12 1172.98 38.71 o 11 7 -7 961.62 968.54 39.84 o 13 7 -7 785.25 710.68 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