# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' f830a in Cc C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 294.71 _exptl_crystal_F_000 1103.60 _reflns_d_resolution_high 0.7743 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' '-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 8.6474 _cell_length_b 13.5964 _cell_length_c 21.6320 _cell_angle_alpha 90.000 _cell_angle_beta 94.549 _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 2 0 0 11015.12 11698.53 151.53 o 4 0 0 487.16 689.81 63.21 o 6 0 0 5913.32 5938.46 208.05 o 8 0 0 1508.33 1544.70 138.79 o 10 0 0 234.79 245.71 86.33 o 1 1 0 35199.18 35506.41 360.58 o 3 1 0 361.53 326.69 19.64 o 5 1 0 1175.48 1192.81 41.06 o 7 1 0 996.39 972.59 106.74 o 9 1 0 655.51 646.57 79.21 o 11 1 0 1.98 -51.93 52.54 o 0 2 0 891.49 805.13 26.93 o 2 2 0 2432.63 2269.16 41.01 o 4 2 0 122.19 175.21 19.60 o 6 2 0 438.22 537.49 59.83 o 8 2 0 116.00 150.17 42.89 o 10 2 0 43.93 51.79 49.76 o 1 3 0 3523.30 3732.63 68.94 o 3 3 0 7305.61 7379.13 91.84 o 5 3 0 3673.58 3525.72 71.70 o 7 3 0 1609.73 1538.27 102.76 o 9 3 0 117.73 137.92 51.17 o 0 4 0 56654.20 53168.68 828.20 o 2 4 0 5501.15 5155.96 84.90 o 4 4 0 3667.10 3782.76 70.85 o 6 4 0 4235.69 4335.22 171.84 o 8 4 0 31.23 21.47 49.80 o 10 4 0 214.11 284.93 75.78 o 1 5 0 11167.03 11336.57 137.04 o 3 5 0 468.61 486.75 37.53 o 5 5 0 648.48 635.89 38.50 o 7 5 0 103.96 37.62 72.06 o 9 5 0 25.88 54.81 66.06 o 0 6 0 7618.29 7536.20 197.71 o 2 6 0 272.51 382.66 54.33 o 4 6 0 1333.14 1204.38 52.94 o 6 6 0 3.75 22.83 31.53 o 8 6 0 50.61 68.17 42.62 o 10 6 0 111.64 158.64 67.86 o 1 7 0 13918.31 12990.78 145.25 o 3 7 0 125.33 134.18 32.18 o 5 7 0 2425.47 2661.82 107.28 o 7 7 0 784.02 770.61 97.66 o 9 7 0 179.14 146.04 59.08 o 0 8 0 9803.32 9320.68 173.58 o 2 8 0 731.46 708.70 42.06 o 4 8 0 1627.23 1714.08 86.36 o 6 8 0 212.00 285.89 55.34 o 8 8 0 495.00 600.73 154.10 o 1 9 0 791.67 932.74 57.96 o 3 9 0 0.23 -8.81 20.56 o 5 9 0 0.69 -15.46 29.80 o 7 9 0 15.29 4.53 35.57 o 9 9 0 8.22 3.87 51.65 o 0 10 0 2802.40 2639.90 96.42 o 2 10 0 473.62 487.40 37.12 o 4 10 0 123.21 70.05 36.54 o 6 10 0 603.64 805.34 84.70 o 8 10 0 302.52 307.34 69.30 o 1 11 0 4261.27 3978.29 89.22 o 3 11 0 220.31 188.50 35.70 o 5 11 0 756.55 870.26 82.18 o 7 11 0 278.88 360.36 69.80 o 0 12 0 1418.23 1347.21 81.73 o 2 12 0 123.64 92.13 54.40 o 4 12 0 7.07 -3.84 26.92 o 6 12 0 65.83 48.47 44.61 o 8 12 0 78.74 87.86 100.23 o 1 13 0 38.90 57.44 24.82 o 3 13 0 274.81 225.30 60.81 o 5 13 0 73.33 87.57 46.94 o 7 13 0 4.87 8.58 70.34 o 0 14 0 74.41 77.96 38.50 o 2 14 0 185.19 219.29 41.54 o 4 14 0 338.85 361.05 54.41 o 6 14 0 177.37 144.40 57.13 o 1 15 0 105.73 107.99 37.18 o 3 15 0 193.17 189.66 55.42 o 5 15 0 102.62 75.97 74.32 o 0 16 0 57.00 -11.47 61.95 o 2 16 0 0.73 -5.31 39.68 o 4 16 0 0.15 -6.60 49.39 o -11 1 1 25.64 -48.04 48.82 o -9 1 1 365.85 409.48 65.10 o -7 1 1 2639.83 2596.71 197.94 o -5 1 1 3929.82 3898.95 151.89 o -3 1 1 144.22 90.95 14.05 o -1 1 1 13195.53 14675.95 136.86 o 1 1 1 26674.87 26995.29 257.85 o 3 1 1 551.59 532.21 25.81 o 5 1 1 1513.85 1392.86 43.30 o 7 1 1 1730.36 1693.15 133.83 o 9 1 1 202.21 260.88 100.05 o 11 1 1 7.45 -14.40 55.28 o -10 2 1 139.38 77.34 50.29 o -8 2 1 1905.11 1850.35 103.13 o -6 2 1 2189.88 2154.87 71.67 o -4 2 1 2592.95 2574.39 58.80 o -2 2 1 73755.47 72898.20 523.75 o 0 2 1 32249.19 32322.45 272.99 o 2 2 1 4115.56 4197.12 57.19 o 4 2 1 201.71 148.36 19.30 o 6 2 1 3225.64 3257.54 89.79 o 8 2 1 535.25 586.47 71.52 o 10 2 1 230.93 181.75 58.79 o -9 3 1 124.84 115.94 49.40 o -7 3 1 918.30 994.73 77.99 o -5 3 1 1292.85 1455.41 54.60 o -3 3 1 3466.20 3663.43 60.29 o -1 3 1 15331.74 15959.18 155.25 o 1 3 1 14153.49 14339.33 147.69 o 3 3 1 136.64 143.02 18.02 o 5 3 1 5.03 9.34 16.78 o 7 3 1 984.86 1123.19 100.45 o 9 3 1 28.29 94.45 47.28 o -10 4 1 0.37 14.29 71.83 o -8 4 1 41.38 4.52 50.03 o -6 4 1 288.10 356.72 51.56 o -4 4 1 1180.91 1207.96 41.39 o -2 4 1 2265.53 2371.37 46.12 o 0 4 1 12280.46 11597.93 131.25 o 2 4 1 527.18 504.95 67.28 o 4 4 1 2.51 -2.14 15.49 o 6 4 1 398.08 449.41 76.58 o 8 4 1 32.24 -23.56 34.69 o 10 4 1 43.95 120.72 113.06 o -9 5 1 197.37 202.88 59.70 o -7 5 1 404.39 416.31 105.16 o -5 5 1 6914.51 6958.22 108.89 o -3 5 1 6810.77 6680.30 103.96 o -1 5 1 22.26 52.85 12.15 o 1 5 1 2047.67 1913.93 49.20 o 3 5 1 16144.76 16325.83 195.01 o 5 5 1 3374.05 3348.03 88.22 o 7 5 1 25.51 23.48 36.50 o 9 5 1 385.75 532.53 131.75 o -10 6 1 34.18 53.29 60.46 o -8 6 1 97.83 81.28 45.29 o -6 6 1 5015.49 4972.45 151.33 o -4 6 1 4112.24 4101.64 88.98 o -2 6 1 963.57 920.65 39.03 o 0 6 1 6419.22 6369.63 86.58 o 2 6 1 3961.93 4166.91 82.75 o 4 6 1 4429.18 4431.35 96.94 o 6 6 1 355.88 417.30 57.17 o 8 6 1 138.38 201.47 53.55 o 10 6 1 186.55 140.82 120.01 o -9 7 1 3.68 -5.80 40.21 o -7 7 1 18.10 17.84 37.75 o -5 7 1 1135.78 1284.16 81.46 o -3 7 1 108.12 116.35 23.50 o -1 7 1 4476.97 4400.90 74.99 o 1 7 1 97.66 141.08 22.88 o 3 7 1 30.49 -2.19 16.86 o 5 7 1 102.75 38.84 33.53 o 7 7 1 11.95 -3.55 45.38 o 9 7 1 0.84 -34.33 41.13 o -8 8 1 79.74 65.69 47.08 o -6 8 1 141.84 63.94 42.35 o -4 8 1 6.44 5.96 29.07 o -2 8 1 385.39 395.75 29.97 o 0 8 1 7246.53 6886.35 102.37 o 2 8 1 297.40 392.14 37.09 o 4 8 1 99.59 35.43 26.31 o 6 8 1 1748.55 1904.25 253.52 o 8 8 1 126.00 176.73 54.46 o -9 9 1 282.47 278.26 70.18 o -7 9 1 1147.18 1292.41 101.96 o -5 9 1 200.91 158.19 44.37 o -3 9 1 2221.17 2135.95 90.98 o -1 9 1 6760.68 6352.14 103.01 o 1 9 1 3811.56 3588.36 108.08 o 3 9 1 548.75 579.26 68.03 o 5 9 1 114.01 145.12 41.97 o 7 9 1 1359.58 1418.17 107.89 o 9 9 1 240.67 180.73 69.80 o -8 10 1 150.20 206.76 62.47 o -6 10 1 630.15 595.41 75.93 o -4 10 1 3.81 14.83 31.72 o -2 10 1 1405.19 1444.17 55.43 o 0 10 1 1572.48 1508.75 77.38 o 2 10 1 1511.17 1539.28 73.56 o 4 10 1 26.31 50.09 34.35 o 6 10 1 494.95 612.64 79.21 o 8 10 1 208.93 192.44 63.54 o -7 11 1 0.97 -11.97 96.22 o -5 11 1 38.25 9.32 53.77 o -3 11 1 24.53 42.09 26.66 o -1 11 1 264.52 320.52 32.68 o 1 11 1 374.21 345.21 34.28 o 3 11 1 3.72 -15.37 34.81 o 5 11 1 15.17 27.32 38.50 o 7 11 1 99.18 85.95 49.74 o -8 12 1 25.53 87.41 101.59 o -6 12 1 246.86 297.54 88.95 o -4 12 1 383.40 546.65 56.37 o -2 12 1 15.17 55.47 26.92 o 0 12 1 1054.09 1093.40 53.90 o 2 12 1 134.22 170.65 30.19 o 4 12 1 1140.75 1274.02 92.55 o 6 12 1 227.85 304.71 67.41 o 8 12 1 26.72 17.88 89.67 o -7 13 1 147.22 69.39 63.35 o -5 13 1 317.35 384.44 70.91 o -3 13 1 82.80 126.69 35.75 o -1 13 1 627.44 547.65 53.11 o 1 13 1 448.25 486.59 43.59 o 3 13 1 651.37 762.99 64.81 o 5 13 1 218.22 192.42 55.64 o 7 13 1 86.65 150.80 81.99 o -6 14 1 17.08 44.93 51.80 o -4 14 1 7.82 4.04 40.03 o -2 14 1 88.70 11.81 44.83 o 0 14 1 28.80 11.08 33.91 o 2 14 1 90.77 81.77 34.16 o 4 14 1 28.37 -14.65 31.19 o 6 14 1 26.94 2.89 43.51 o -5 15 1 57.58 -15.14 47.08 o -3 15 1 110.39 115.01 48.52 o -1 15 1 13.33 13.27 37.96 o 1 15 1 188.58 215.35 42.26 o 3 15 1 30.69 41.64 37.44 o 5 15 1 36.99 50.60 86.96 o -4 16 1 98.81 113.15 56.30 o -2 16 1 91.45 69.18 46.80 o 0 16 1 79.63 196.13 79.56 o 2 16 1 334.65 276.73 51.66 o 4 16 1 121.46 191.89 65.58 o -1 17 1 100.27 94.09 70.89 o -10 0 2 583.16 525.10 108.99 o -8 0 2 381.64 390.91 80.64 o -6 0 2 4448.61 4553.48 173.74 o -4 0 2 9359.66 8838.18 154.96 o -2 0 2 5518.64 5884.67 131.03 o 2 0 2 283.36 322.58 27.45 o 4 0 2 150.24 249.88 74.63 o 6 0 2 4873.05 4562.30 186.38 o 8 0 2 801.86 920.35 117.48 o 10 0 2 124.80 203.09 86.42 o -11 1 2 26.82 29.89 58.37 o -9 1 2 973.46 1011.24 107.91 o -7 1 2 511.42 576.33 61.18 o -5 1 2 1476.09 1438.29 72.38 o -3 1 2 6008.10 6006.79 90.44 o -1 1 2 2997.50 3074.51 56.75 o 1 1 2 1804.28 1836.63 32.47 o 3 1 2 994.18 937.16 32.28 o 5 1 2 573.34 476.50 36.26 o 7 1 2 1136.72 1078.37 133.74 o 9 1 2 19.31 68.34 40.63 o 11 1 2 14.19 26.20 58.31 o -10 2 2 32.55 38.84 46.99 o -8 2 2 24.11 56.95 38.18 o -6 2 2 174.38 214.00 33.25 o -4 2 2 15.51 5.66 11.96 o -2 2 2 3362.91 3570.10 47.89 o 0 2 2 417.81 427.30 24.73 o 2 2 2 212.55 236.84 20.92 o 4 2 2 913.59 1108.28 37.53 o 6 2 2 119.73 173.08 31.43 o 8 2 2 1.43 -4.03 31.95 o 10 2 2 52.54 36.65 46.88 o -9 3 2 104.81 60.74 43.74 o -7 3 2 3149.32 2991.60 116.40 o -5 3 2 4289.67 4523.29 116.87 o -3 3 2 14844.51 14630.09 175.00 o -1 3 2 69647.06 71654.11 461.09 o 1 3 2 86853.20 89133.09 723.21 o 3 3 2 14475.29 14447.30 171.98 o 5 3 2 76.51 55.72 20.63 o 7 3 2 1189.08 1301.68 113.43 o 9 3 2 116.11 69.34 46.36 o -10 4 2 63.83 61.57 58.24 o -8 4 2 295.51 356.08 67.46 o -6 4 2 4783.38 4857.36 125.03 o -4 4 2 20464.11 20657.27 213.65 o -2 4 2 2693.54 2881.34 49.46 o 0 4 2 36.78 32.84 14.35 o 2 4 2 36937.65 37327.50 668.14 o 4 4 2 1332.32 1257.39 50.66 o 6 4 2 662.37 640.30 50.03 o 8 4 2 152.59 243.02 55.70 o 10 4 2 188.43 369.66 128.00 o -9 5 2 6.17 24.59 46.70 o -7 5 2 872.50 1020.31 84.30 o -5 5 2 653.10 642.69 48.73 o -3 5 2 4300.47 4211.27 69.02 o -1 5 2 473.18 515.85 23.60 o 1 5 2 208.97 153.90 19.34 o 3 5 2 35.75 12.23 17.13 o 5 5 2 838.67 914.14 53.75 o 7 5 2 289.33 246.07 54.95 o 9 5 2 119.85 84.33 51.39 o -10 6 2 8.31 28.52 58.38 o -8 6 2 1.03 -32.86 32.86 o -6 6 2 224.46 248.14 48.89 o -4 6 2 505.61 469.59 41.47 o -2 6 2 5075.14 4878.33 84.50 o 0 6 2 737.66 805.19 36.87 o 2 6 2 665.02 669.76 37.44 o 4 6 2 1961.92 2148.82 69.02 o 6 6 2 374.02 366.54 55.26 o 8 6 2 62.31 90.86 79.78 o 10 6 2 204.03 318.83 85.47 o -9 7 2 118.09 148.94 56.24 o -7 7 2 323.49 181.64 48.02 o -5 7 2 4723.07 4592.89 222.50 o -3 7 2 1860.91 1747.41 54.65 o -1 7 2 68.76 66.06 15.39 o 1 7 2 14846.14 15435.88 191.43 o 3 7 2 4794.76 4743.99 100.30 o 5 7 2 205.11 203.88 40.73 o 7 7 2 1584.44 1829.99 111.92 o 9 7 2 269.93 340.42 145.93 o -8 8 2 556.06 521.91 210.45 o -6 8 2 708.70 702.10 72.94 o -4 8 2 1948.33 1909.72 320.71 o -2 8 2 229.62 279.80 38.71 o 0 8 2 1058.38 1039.44 39.53 o 2 8 2 7395.85 7428.22 128.95 o 4 8 2 84.23 125.77 31.06 o 6 8 2 796.27 902.44 230.63 o 8 8 2 159.92 242.23 58.55 o -9 9 2 13.49 -36.48 71.16 o -7 9 2 6.36 33.83 64.93 o -5 9 2 717.86 685.63 69.34 o -3 9 2 9.54 47.41 24.15 o -1 9 2 188.47 225.50 34.60 o 1 9 2 7.52 29.79 16.22 o 3 9 2 55.32 40.11 35.35 o 5 9 2 218.46 207.06 47.27 o 7 9 2 38.72 60.40 52.15 o 9 9 2 9.27 -24.79 51.85 o -8 10 2 185.76 127.78 74.86 o -6 10 2 111.36 192.18 50.76 o -4 10 2 198.53 200.60 78.85 o -2 10 2 825.98 942.75 46.33 o 0 10 2 2684.90 2583.64 67.59 o 2 10 2 1149.09 1021.09 56.96 o 4 10 2 201.93 190.71 46.11 o 6 10 2 899.40 1079.43 96.10 o 8 10 2 230.95 207.32 62.70 o -7 11 2 100.99 40.27 66.37 o -5 11 2 574.57 696.50 62.94 o -3 11 2 1052.21 1011.28 65.54 o -1 11 2 1061.03 1068.24 53.09 o 1 11 2 3128.32 3111.17 118.30 o 3 11 2 160.50 293.08 49.98 o 5 11 2 1201.54 1228.59 95.89 o 7 11 2 429.50 397.46 72.69 o -8 12 2 40.17 137.44 98.88 o -6 12 2 70.95 88.41 44.30 o -4 12 2 249.40 226.18 43.29 o -2 12 2 117.99 103.92 30.13 o 0 12 2 353.05 428.97 38.76 o 2 12 2 200.13 250.56 34.46 o 4 12 2 513.27 542.26 69.21 o 6 12 2 22.81 -13.85 42.13 o -7 13 2 25.15 23.85 60.36 o -5 13 2 18.84 54.66 59.64 o -3 13 2 1.35 -60.50 60.50 o -1 13 2 97.07 98.36 46.74 o 1 13 2 3.81 -4.19 20.39 o 3 13 2 449.99 507.25 56.67 o 5 13 2 6.55 -3.73 38.16 o 7 13 2 0.13 -9.87 43.70 o -6 14 2 295.34 320.52 73.93 o -4 14 2 398.29 422.98 70.62 o -2 14 2 4.58 45.57 39.19 o 0 14 2 86.73 85.34 31.91 o 2 14 2 2042.72 1975.72 91.36 o 4 14 2 115.27 175.00 42.83 o 6 14 2 85.74 15.50 49.83 o -5 15 2 229.97 268.39 67.38 o -3 15 2 169.72 205.40 53.93 o -1 15 2 2.73 14.70 34.13 o 1 15 2 629.90 623.54 61.64 o 3 15 2 485.97 483.24 58.64 o 5 15 2 73.15 167.76 59.62 o -4 16 2 4.19 -24.99 45.75 o -2 16 2 1.60 100.94 63.26 o 0 16 2 0.81 49.39 60.14 o 2 16 2 142.13 121.79 51.18 o 4 16 2 15.55 59.97 51.61 o -1 17 2 108.26 113.97 52.79 o 1 17 2 29.66 -17.07 62.49 o -11 1 3 137.57 183.10 119.78 o -9 1 3 341.55 353.18 63.09 o -7 1 3 1285.18 1255.84 63.74 o -5 1 3 1488.50 1261.50 63.22 o -3 1 3 155.62 156.12 19.70 o -1 1 3 5148.78 5327.11 80.87 o 1 1 3 15063.61 15544.97 118.38 o 3 1 3 5425.46 5221.09 77.54 o 5 1 3 112.00 65.83 19.37 o 7 1 3 1966.01 1615.54 75.32 o 9 1 3 41.72 -14.73 37.67 o -10 2 3 159.10 164.47 57.65 o -8 2 3 244.46 359.36 78.02 o -6 2 3 4323.94 4220.39 100.68 o -4 2 3 4065.79 3684.62 78.87 o -2 2 3 3379.66 3025.42 55.81 o 0 2 3 4540.19 5034.87 93.30 o 2 2 3 760.20 660.91 26.67 o 4 2 3 3402.19 3244.57 94.58 o 6 2 3 2553.47 2585.00 81.74 o 8 2 3 384.73 422.32 86.75 o 10 2 3 218.27 157.69 56.99 o -9 3 3 74.49 106.55 46.73 o -7 3 3 12.96 -8.25 27.66 o -5 3 3 3966.86 3898.30 91.75 o -3 3 3 1190.43 1090.78 33.33 o -1 3 3 9797.02 10436.70 105.18 o 1 3 3 3507.36 3630.02 61.66 o 3 3 3 3104.66 3058.66 70.04 o 5 3 3 42.38 99.44 25.51 o 7 3 3 504.24 601.93 54.35 o 9 3 3 35.62 -37.48 37.48 o -10 4 3 1.00 -10.17 62.13 o -8 4 3 54.84 70.84 40.00 o -6 4 3 1299.92 1409.08 67.50 o -4 4 3 4465.34 4493.30 72.98 o -2 4 3 511.68 612.10 32.66 o 0 4 3 220.84 301.46 20.93 o 2 4 3 7723.83 7763.65 111.86 o 4 4 3 439.97 416.60 50.84 o 6 4 3 57.93 113.05 35.65 o 8 4 3 216.53 153.56 51.23 o 10 4 3 80.01 34.22 74.45 o -9 5 3 55.70 80.83 52.98 o -7 5 3 1537.70 1808.26 227.06 o -5 5 3 7246.08 6999.97 135.80 o -3 5 3 160.81 150.38 19.60 o -1 5 3 909.28 876.77 28.55 o 1 5 3 19735.96 20467.00 217.05 o 3 5 3 14583.35 14689.53 187.04 o 5 5 3 212.96 215.47 33.68 o 7 5 3 826.26 893.39 108.05 o 9 5 3 254.91 425.79 123.71 o -10 6 3 44.36 87.74 66.63 o -8 6 3 60.20 81.34 45.16 o -6 6 3 6377.61 6239.68 139.48 o -4 6 3 1141.73 1043.21 53.56 o -2 6 3 1579.82 1897.67 44.63 o 0 6 3 9032.51 9073.10 126.11 o 2 6 3 7611.27 7931.55 146.96 o 4 6 3 3376.16 3183.10 85.68 o 6 6 3 12.16 -23.77 23.77 o 8 6 3 384.24 367.51 67.34 o 10 6 3 182.70 222.73 75.41 o -9 7 3 5.87 22.85 73.82 o -7 7 3 18.56 1.92 34.18 o -5 7 3 1331.03 1346.34 68.31 o -3 7 3 1431.68 1442.12 58.47 o -1 7 3 2.06 0.86 11.09 o 1 7 3 131.68 168.98 32.56 o 3 7 3 77.69 80.26 33.04 o 5 7 3 1.62 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