# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ? _shelx_refln_list_code 4 _shelx_F_calc_maximum 260.67 _exptl_crystal_F_000 718.00 _reflns_d_resolution_high 0.7828 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.6648 _cell_length_b 12.4441 _cell_length_c 12.9240 _cell_angle_alpha 61.359 _cell_angle_beta 69.064 _cell_angle_gamma 68.772 _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 2 0 0 2464.16 1915.63 60.68 o 3 0 0 29183.98 31497.46 680.47 o 4 0 0 21454.99 21630.01 327.98 o 5 0 0 941.67 911.09 43.99 o 6 0 0 2479.91 2357.14 46.09 o 7 0 0 3430.49 3555.61 52.98 o 8 0 0 766.30 782.56 39.22 o 9 0 0 293.93 411.06 57.60 o 10 0 0 24.38 40.98 51.92 o 11 0 0 1870.97 1813.81 123.30 o -10 1 0 251.81 254.41 63.44 o -9 1 0 48.49 45.87 54.27 o -8 1 0 376.88 335.21 46.66 o -7 1 0 4511.39 4518.44 71.36 o -6 1 0 413.83 618.59 49.81 o -5 1 0 9992.73 9862.36 97.72 o -4 1 0 3815.06 3861.18 149.38 o -3 1 0 25400.64 25585.83 670.87 o -2 1 0 19144.14 16984.57 331.20 o -1 1 0 12327.25 9878.74 334.91 o 1 1 0 4770.18 3299.90 79.88 o 2 1 0 3559.03 2774.37 74.72 o 3 1 0 14042.65 14236.00 135.21 o 4 1 0 5087.89 4642.66 237.64 o 5 1 0 111.82 107.60 52.85 o 6 1 0 4867.47 5092.49 134.29 o 7 1 0 7.75 11.57 36.18 o 8 1 0 4721.62 4746.92 55.96 o 9 1 0 66.68 93.12 39.49 o 10 1 0 237.66 273.06 40.15 o 11 1 0 2149.22 2039.70 76.54 o 12 1 0 31.02 18.22 95.81 o -10 2 0 330.05 339.93 83.96 o -9 2 0 55.91 50.91 56.12 o -8 2 0 3127.50 3158.73 73.78 o -7 2 0 431.60 413.99 46.99 o -6 2 0 1106.07 1532.57 55.58 o -5 2 0 1324.84 1192.37 60.98 o -4 2 0 4544.34 4391.73 78.74 o -3 2 0 7752.95 7424.98 347.42 o -2 2 0 737.26 677.94 44.64 o -1 2 0 4485.60 4247.03 289.88 o 0 2 0 1994.03 1898.69 55.55 o 1 2 0 1309.13 1203.15 50.27 o 2 2 0 8475.24 7964.08 86.85 o 3 2 0 46104.33 54621.95 209.61 o 4 2 0 18588.71 21858.03 744.01 o 5 2 0 3.87 26.18 43.07 o 6 2 0 4555.23 5022.80 73.39 o 7 2 0 6.80 22.09 46.14 o 8 2 0 6882.27 6860.28 88.13 o 9 2 0 75.25 94.91 39.52 o 10 2 0 777.26 784.10 43.49 o 11 2 0 264.65 293.85 49.07 o 12 2 0 54.99 40.30 48.33 o -10 3 0 158.41 118.13 83.07 o -9 3 0 406.38 418.46 57.01 o -8 3 0 3931.43 3958.88 74.35 o -7 3 0 95.39 76.47 41.27 o -6 3 0 431.47 675.34 55.36 o -5 3 0 186.66 192.98 39.91 o -4 3 0 6034.30 5673.43 69.37 o -3 3 0 557.68 432.99 39.81 o -2 3 0 2603.02 2242.38 50.46 o -1 3 0 1703.60 1280.10 43.87 o 0 3 0 2191.30 1984.54 50.87 o 1 3 0 285.92 258.78 40.91 o 2 3 0 2194.01 2067.42 49.49 o 3 3 0 13195.34 12755.66 159.51 o 4 3 0 2974.33 3012.87 49.48 o 5 3 0 2388.01 2315.44 51.24 o 6 3 0 1204.79 1428.71 44.52 o 7 3 0 1611.52 1734.01 51.70 o 8 3 0 1880.84 1989.22 75.96 o 9 3 0 239.71 206.12 54.17 o 10 3 0 657.30 684.03 38.86 o 11 3 0 886.70 864.08 49.88 o 12 3 0 27.29 20.78 43.73 o -10 4 0 65.12 76.66 76.62 o -9 4 0 382.82 315.72 57.14 o -8 4 0 274.78 293.08 51.26 o -7 4 0 1970.48 2081.78 136.52 o -6 4 0 229.10 278.06 39.49 o -5 4 0 3944.15 3712.02 53.51 o -4 4 0 1983.37 1999.85 48.82 o -3 4 0 884.27 872.18 57.73 o -2 4 0 1120.81 1245.17 57.71 o -1 4 0 1990.81 1934.68 40.84 o 0 4 0 10898.87 10069.67 73.36 o 1 4 0 18.56 -10.03 31.92 o 2 4 0 85.05 162.21 32.47 o 3 4 0 4314.63 4387.14 568.76 o 4 4 0 1667.97 1659.49 43.91 o 5 4 0 376.78 394.47 38.87 o 6 4 0 3504.79 3718.98 52.22 o 7 4 0 6389.15 6566.38 71.26 o 8 4 0 1.32 91.92 37.71 o 9 4 0 1973.76 2081.39 53.08 o 10 4 0 11.66 -2.80 46.08 o 11 4 0 2841.78 3074.57 155.19 o 12 4 0 7.63 8.96 38.60 o -10 5 0 76.53 56.53 91.00 o -9 5 0 164.57 161.53 62.53 o -8 5 0 510.33 449.84 51.61 o -7 5 0 1497.97 1528.85 155.14 o -6 5 0 677.38 646.20 43.16 o -5 5 0 5100.77 5061.84 84.65 o -4 5 0 182.07 238.54 34.93 o -3 5 0 600.22 535.19 39.10 o -2 5 0 231.31 262.12 37.76 o -1 5 0 4757.77 4281.41 233.69 o 0 5 0 3374.92 2858.72 59.88 o 1 5 0 286.90 282.56 30.47 o 2 5 0 4279.77 4085.06 50.34 o 3 5 0 1783.19 1762.87 43.95 o 4 5 0 836.03 1008.02 42.78 o 5 5 0 746.86 766.27 39.35 o 6 5 0 10137.54 10936.11 309.00 o 7 5 0 210.00 245.36 35.66 o 8 5 0 92.12 83.91 41.52 o 9 5 0 1301.42 1460.47 45.98 o 10 5 0 785.97 736.24 45.77 o 11 5 0 519.79 532.73 55.33 o 12 5 0 55.75 32.48 58.05 o -9 6 0 15.37 20.02 57.74 o -8 6 0 887.72 1029.42 92.84 o -7 6 0 33.42 41.84 38.69 o -6 6 0 3.62 144.98 43.10 o -5 6 0 2079.27 2091.59 65.60 o -4 6 0 1797.20 1932.67 45.35 o -3 6 0 2046.99 2064.13 93.75 o -2 6 0 13.34 134.20 31.15 o -1 6 0 14115.00 13984.51 274.48 o 0 6 0 6.01 12.84 34.35 o 1 6 0 105.63 157.55 56.94 o 2 6 0 1566.23 1515.99 40.69 o 3 6 0 15183.39 15728.37 112.83 o 4 6 0 1.03 109.71 34.45 o 5 6 0 170.06 199.87 35.17 o 6 6 0 3427.82 3442.23 50.72 o 7 6 0 1092.26 946.94 37.27 o 8 6 0 334.51 488.74 42.29 o 9 6 0 344.82 350.36 51.65 o 10 6 0 851.60 835.11 73.95 o 11 6 0 66.96 60.33 51.07 o 12 6 0 129.85 162.80 62.62 o -9 7 0 253.12 234.41 70.89 o -8 7 0 1984.55 1720.58 985.47 o -7 7 0 171.69 68.33 75.59 o -6 7 0 27.03 126.15 40.45 o -5 7 0 445.63 378.01 43.78 o -4 7 0 5336.80 5315.98 269.77 o -3 7 0 232.41 264.31 42.96 o -2 7 0 1866.03 2187.11 80.26 o -1 7 0 4990.21 5135.84 80.78 o 0 7 0 2902.11 3184.58 44.58 o 1 7 0 1051.92 1121.20 37.47 o 2 7 0 2748.40 2752.90 42.82 o 3 7 0 9256.67 9624.17 60.71 o 4 7 0 401.65 417.64 32.60 o 5 7 0 662.93 653.38 42.08 o 6 7 0 9.95 27.80 30.13 o 7 7 0 2529.71 2443.83 42.41 o 8 7 0 318.93 439.95 37.70 o 9 7 0 915.67 877.15 37.87 o 10 7 0 883.52 899.85 53.24 o 11 7 0 64.69 27.12 48.61 o 12 7 0 238.73 204.19 54.99 o -8 8 0 415.65 291.09 215.30 o -7 8 0 139.21 87.92 97.93 o -6 8 0 182.27 145.91 44.58 o -5 8 0 254.72 232.89 37.52 o -4 8 0 624.03 650.47 37.08 o -3 8 0 2.28 51.96 58.15 o -2 8 0 2160.68 2267.66 41.65 o -1 8 0 596.96 564.72 31.68 o 0 8 0 2101.44 2285.95 129.07 o 1 8 0 60.63 18.51 31.01 o 2 8 0 6581.30 7058.30 359.20 o 3 8 0 2044.03 2004.67 38.00 o 4 8 0 992.29 985.70 34.59 o 5 8 0 99.30 73.32 30.17 o 6 8 0 816.73 902.99 36.22 o 7 8 0 2267.09 2412.17 47.37 o 8 8 0 14.36 -3.84 34.38 o 9 8 0 648.29 741.85 43.09 o 10 8 0 11.64 21.09 44.13 o 11 8 0 921.07 801.59 57.32 o -7 9 0 122.03 21.41 53.32 o -6 9 0 290.53 215.37 47.05 o -5 9 0 1482.37 1518.67 114.80 o -4 9 0 50.92 68.24 36.50 o -3 9 0 32.31 36.92 36.04 o -2 9 0 347.94 452.10 53.33 o -1 9 0 2710.99 2910.61 43.67 o 0 9 0 1264.57 1344.15 87.13 o 1 9 0 84.27 56.67 33.32 o 2 9 0 2589.12 2716.57 123.47 o 3 9 0 14.00 44.39 40.32 o 4 9 0 863.96 1177.73 144.47 o 5 9 0 106.65 70.39 36.75 o 6 9 0 2919.47 3216.57 44.45 o 7 9 0 193.81 182.52 34.77 o 8 9 0 41.13 62.82 35.54 o 9 9 0 375.55 389.31 41.25 o 10 9 0 905.18 841.25 65.86 o 11 9 0 604.74 580.12 60.85 o -6 10 0 438.63 360.66 56.57 o -5 10 0 1090.25 1000.34 131.93 o -4 10 0 211.16 213.76 42.67 o -3 10 0 67.39 67.78 39.36 o -2 10 0 0.67 26.34 32.67 o -1 10 0 2286.38 2597.75 42.46 o 0 10 0 120.40 117.33 34.14 o 1 10 0 331.14 393.04 35.49 o 2 10 0 233.74 271.89 35.18 o 3 10 0 867.24 996.68 38.04 o 4 10 0 10.92 10.02 86.34 o 5 10 0 621.87 566.85 36.57 o 6 10 0 2273.41 2431.07 68.42 o 7 10 0 303.96 307.58 41.42 o 8 10 0 2.06 101.91 38.99 o 9 10 0 30.92 39.43 42.95 o 10 10 0 934.62 926.26 54.79 o -5 11 0 5.86 -11.80 46.35 o -4 11 0 700.14 650.78 97.56 o -3 11 0 44.92 31.05 38.01 o -2 11 0 997.59 1219.99 59.83 o -1 11 0 426.17 495.22 50.73 o 0 11 0 0.47 29.09 45.90 o 1 11 0 362.37 340.33 34.36 o 2 11 0 1159.32 1210.47 74.43 o 3 11 0 1306.11 1375.97 111.23 o 4 11 0 100.13 109.85 33.14 o 5 11 0 1654.02 1811.67 76.13 o 6 11 0 256.26 308.62 43.07 o 7 11 0 916.21 923.37 65.55 o 8 11 0 0.44 34.27 39.84 o 9 11 0 369.09 333.14 46.82 o -3 12 0 140.13 115.57 63.52 o -2 12 0 1065.09 998.62 71.07 o -1 12 0 57.59 62.19 53.13 o 0 12 0 0.56 80.55 48.73 o 1 12 0 200.43 203.71 38.95 o 2 12 0 2464.60 2744.63 84.43 o 3 12 0 318.28 250.30 65.50 o 4 12 0 0.43 28.43 38.51 o 5 12 0 996.12 867.93 42.90 o 6 12 0 65.43 39.99 60.65 o 7 12 0 112.81 114.00 43.29 o 8 12 0 139.51 116.98 47.52 o -1 13 0 888.78 752.94 55.04 o 0 13 0 34.29 56.87 47.49 o 1 13 0 76.72 113.07 42.32 o 2 13 0 1113.65 1114.36 46.69 o 3 13 0 0.46 -10.92 42.08 o 4 13 0 9.86 9.99 65.21 o 5 13 0 53.96 109.27 44.59 o 6 13 0 613.85 675.67 94.81 o 7 13 0 17.29 -20.95 46.59 o -5 -13 1 176.51 60.42 47.42 o -4 -13 1 228.60 235.83 61.51 o -3 -13 1 137.05 162.28 46.26 o -2 -13 1 254.72 221.77 47.00 o -1 -13 1 53.10 92.40 45.65 o 0 -13 1 319.77 296.39 102.08 o -7 -12 1 136.27 214.11 47.17 o -6 -12 1 493.01 449.45 44.44 o -5 -12 1 1.74 7.57 40.73 o -4 -12 1 652.56 641.55 65.41 o -3 -12 1 61.90 95.44 38.62 o -2 -12 1 847.12 801.48 64.75 o -1 -12 1 63.84 32.68 56.03 o 0 -12 1 607.58 557.37 44.70 o 1 -12 1 500.64 411.46 44.55 o 2 -12 1 116.04 132.22 45.99 o 3 -12 1 12.63 23.84 45.37 o -9 -11 1 209.33 189.07 47.30 o -8 -11 1 91.99 113.04 51.61 o -7 -11 1 2118.89 1870.43 76.13 o -6 -11 1 5.66 86.43 52.81 o -5 -11 1 27.05 -6.68 39.44 o -4 -11 1 483.47 433.59 37.70 o -3 -11 1 1014.57 1103.70 40.09 o -2 -11 1 1092.58 1124.50 89.48 o -1 -11 1 28.89 65.67 36.07 o 0 -11 1 441.65 406.30 40.69 o 1 -11 1 21.55 44.58 38.54 o 2 -11 1 91.60 43.90 39.04 o 3 -11 1 52.43 102.28 43.86 o 4 -11 1 873.63 770.27 104.49 o -10 -10 1 667.03 614.53 67.75 o -9 -10 1 65.04 -11.15 43.84 o -8 -10 1 416.75 380.25 41.11 o -7 -10 1 612.51 648.01 46.39 o -6 -10 1 464.59 523.78 41.63 o -5 -10 1 180.82 158.98 33.80 o -4 -10 1 167.11 141.15 33.86 o -3 -10 1 864.53 941.40 41.10 o -2 -10 1 282.10 304.42 35.07 o -1 -10 1 120.80 148.50 33.94 o 0 -10 1 0.96 -32.22 32.97 o 1 -10 1 1144.02 1169.48 37.79 o 2 -10 1 1.17 18.58 62.23 o 3 -10 1 257.75 236.92 39.93 o 4 -10 1 1832.36 1596.25 113.35 o 5 -10 1 213.93 205.54 47.73 o 6 -10 1 27.20 36.07 54.82 o -10 -9 1 566.59 523.66 52.91 o -9 -9 1 6.59 -3.34 43.86 o -8 -9 1 451.43 434.61 41.99 o -7 -9 1 51.15 37.66 33.13 o -6 -9 1 2058.04 2217.94 53.00 o -5 -9 1 1287.43 1300.60 38.81 o -4 -9 1 2994.32 3137.55 58.44 o -3 -9 1 1748.53 1816.35 40.18 o -2 -9 1 63.38 56.42 97.28 o -1 -9 1 497.39 488.04 57.33 o 0 -9 1 812.52 917.48 38.09 o 1 -9 1 2986.62 3171.37 177.29 o 2 -9 1 107.25 121.61 37.76 o 3 -9 1 651.06 664.37 80.19 o 4 -9 1 313.82 367.40 45.00 o 5 -9 1 368.86 341.29 87.26 o 6 -9 1 22.02 44.86 45.50 o 7 -9 1 295.25 222.40 198.05 o -11 -8 1 1591.21 1480.85 60.11 o -10 -8 1 332.68 342.26 44.18 o -9 -8 1 14.82 -10.88 44.61 o -8 -8 1 906.20 751.62 50.46 o -7 -8 1 470.07 483.75 36.49 o -6 -8 1 807.40 820.03 38.38 o -5 -8 1 125.92 44.33 36.90 o -4 -8 1 3089.80 3323.76 43.91 o -3 -8 1 628.52 599.33 32.70 o -2 -8 1 2623.44 2542.03 60.25 o -1 -8 1 115.88 123.39 30.08 o 0 -8 1 4758.08 4645.43 134.79 o 1 -8 1 623.69 648.92 35.89 o 2 -8 1 184.23 190.28 36.25 o 3 -8 1 229.90 303.59 80.41 o 4 -8 1 939.32 935.66 104.16 o 5 -8 1 260.44 235.45 33.68 o 6 -8 1 87.63 131.89 46.67 o 7 -8 1 1401.74 1172.69 739.12 o 8 -8 1 0.00 25.90 53.10 o -11 -7 1 858.83 811.50 57.40 o -10 -7 1 172.76 162.23 44.91 o -9 -7 1 20.62 18.07 37.10 o -8 -7 1 10.56 -23.33 38.59 o -7 -7 1 5747.06 6228.12 115.34 o -6 -7 1 92.68 55.18 37.38 o -5 -7 1 179.18 135.27 47.69 o -4 -7 1 2107.04 2127.76 82.81 o -3 -7 1 13757.96 14574.37 68.07 o -2 -7 1 1468.59 1510.06 40.13 o -1 -7 1 2610.99 2585.42 41.00 o 0 -7 1 13834.66 14780.02 73.92 o 1 -7 1 517.91 470.19 34.80 o 2 -7 1 244.66 217.71 34.68 o 3 -7 1 39.76 17.99 31.82 o 4 -7 1 5608.36 5525.23 55.37 o 5 -7 1 84.23 43.30 42.02 o 6 -7 1 259.98 299.94 42.28 o 7 -7 1 1060.61 740.21 387.95 o 8 -7 1 729.95 479.03 331.71 o 9 -7 1 79.00 44.95 55.43 o -12 -6 1 72.95 61.41 62.73 o -11 -6 1 14.80 25.36 45.99 o -10 -6 1 461.04 494.76 46.50 o -9 -6 1 81.63 118.23 37.59 o -8 -6 1 1883.90 1862.72 47.13 o -7 -6 1 3386.40 3393.91 156.96 o -6 -6 1 1140.97 1166.41 35.94 o -5 -6 1 4530.45 4564.02 47.84 o -4 -6 1 203.84 235.45 32.10 o -3 -6 1 5344.60 5345.93 49.33 o -2 -6 1 2077.60 2065.44 39.41 o -1 -6 1 4011.22 3806.12 46.91 o 0 -6 1 50.66 46.74 32.30 o 1 -6 1 4197.23 4108.67 69.09 o 2 -6 1 341.55 303.11 39.05 o 3 -6 1 5931.85 5859.57 52.79 o 4 -6 1 2892.16 2696.58 90.45 o 5 -6 1 513.11 488.37 41.64 o 6 -6 1 581.65 602.15 78.85 o 7 -6 1 101.23 92.96 39.41 o 8 -6 1 1131.41 1100.74 105.43 o 9 -6 1 86.37 92.60 61.93 o -12 -5 1 6.37 -9.83 60.00 o -11 -5 1 696.09 674.91 54.33 o -10 -5 1 459.68 476.59 42.45 o -9 -5 1 79.51 94.67 42.38 o -8 -5 1 3068.88 3171.24 53.01 o -7 -5 1 4.85 -5.30 34.37 o -6 -5 1 2907.97 2917.21 46.31 o -5 -5 1 335.71 345.91 80.56 o -4 -5 1 4225.36 4373.99 48.84 o -3 -5 1 3435.14 3233.91 45.74 o -2 -5 1 24.28 -37.06 37.06 o -1 -5 1 1835.60 1724.75 41.88 o 0 -5 1 3986.31 3542.88 154.07 o 1 -5 1 4035.36 3902.20 48.69 o 2 -5 1 3520.41 3396.52 78.55 o 3 -5 1 11995.54 11418.52 480.99 o 4 -5 1 1447.58 1417.67 56.47 o 5 -5 1 353.16 342.83 51.29 o 6 -5 1 11.22 21.43 36.07 o 7 -5 1 1611.17 1447.86 75.62 o 8 -5 1 1117.31 1078.69 47.32 o 9 -5 1 16.39 12.58 68.10 o -12 -4 1 22.12 48.32 47.65 o -11 -4 1 2638.66 2567.10 86.58 o -10 -4 1 203.72 172.66 48.18 o -9 -4 1 11.54 45.86 41.50 o -8 -4 1 1654.70 1565.97 79.77 o -7 -4 1 648.71 651.12 41.19 o -6 -4 1 1039.17 1037.59 40.56 o -5 -4 1 664.59 876.70 100.56 o -4 -4 1 5294.56 5449.53 57.74 o -3 -4 1 1116.98 1198.46 40.01 o -2 -4 1 1534.17 1373.29 98.24 o -1 -4 1 3935.27 3646.02 85.37 o 0 -4 1 1430.93 1099.12 67.13 o 1 -4 1 1145.20 1014.83 59.25 o 2 -4 1 157.45 118.42 35.92 o 3 -4 1 8590.32 8092.36 138.48 o 4 -4 1 46.22 40.91 38.54 o 5 -4 1 987.38 1051.30 44.31 o 6 -4 1 73.93 72.06 36.47 o 7 -4 1 4171.55 4444.65 129.81 o 8 -4 1 27.11 17.43 53.89 o 9 -4 1 11.37 8.91 62.39 o -12 -3 1 246.98 203.91 47.59 o -11 -3 1 1060.14 1096.28 44.31 o -10 -3 1 36.12 28.32 33.78 o -9 -3 1 20.90 4.82 51.08 o -8 -3 1 795.23 811.51 44.85 o -7 -3 1 3150.60 3017.06 50.54 o -6 -3 1 353.88 408.25 38.66 o -5 -3 1 6958.74 7766.84 80.08 o -4 -3 1 2495.30 2419.69 83.53 o -3 -3 1 8653.46 8675.85 203.76 o -2 -3 1 35.12 16.41 36.15 o -1 -3 1 1263.82 995.94 41.51 o 0 -3 1 23390.92 23409.52 155.12 o 1 -3 1 4.06 14.63 38.54 o 2 -3 1 539.73 469.29 166.36 o 3 -3 1 281.18 279.96 43.07 o 4 -3 1 5912.98 5783.57 67.38 o 5 -3 1 564.21 552.28 39.68 o 6 -3 1 5342.58 5309.88 75.70 o 7 -3 1 3048.09 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