# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' c4b1 in I 2/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 343.78 _exptl_crystal_F_000 2016.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 12.7293 _cell_length_b 10.4916 _cell_length_c 39.6468 _cell_angle_alpha 90.000 _cell_angle_beta 96.990 _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 0 448.80 411.93 12.17 o 4 0 0 9832.40 8796.09 85.54 o 6 0 0 37075.41 38723.49 209.71 o 8 0 0 1035.71 1038.78 30.95 o 10 0 0 80.96 39.51 63.14 o 12 0 0 21.08 114.38 71.61 o 14 0 0 52.46 38.45 87.66 o 1 1 0 3.60 23.54 13.48 o 3 1 0 10768.11 11079.50 419.96 o 5 1 0 5440.57 5158.15 136.91 o 7 1 0 2698.28 2626.16 50.66 o 9 1 0 470.35 518.20 22.62 o 11 1 0 55.48 59.57 22.55 o 13 1 0 39.51 -39.12 79.90 o 0 2 0 2569.76 2238.25 40.30 o 2 2 0 4191.27 4553.04 61.20 o 4 2 0 3.83 62.09 36.42 o 6 2 0 5241.43 5381.40 90.13 o 8 2 0 37.18 -11.99 55.56 o 10 2 0 125.54 -17.55 68.43 o 12 2 0 1145.74 1275.92 46.65 o 14 2 0 15.84 -55.56 90.66 o 1 3 0 6186.10 6645.15 74.43 o 3 3 0 2388.13 2628.66 59.97 o 5 3 0 626.11 652.34 20.99 o 7 3 0 964.59 923.25 28.49 o 9 3 0 1043.19 1172.74 36.33 o 11 3 0 24.84 -73.37 81.05 o 13 3 0 1.90 30.43 87.40 o 0 4 0 23917.73 24416.10 147.81 o 2 4 0 2439.82 2664.20 61.47 o 4 4 0 3944.30 4505.50 83.07 o 6 4 0 11328.00 12778.99 146.13 o 8 4 0 596.75 589.72 32.81 o 10 4 0 1097.11 1070.27 42.51 o 12 4 0 0.13 48.86 83.52 o 14 4 0 322.76 372.16 45.59 o 1 5 0 1722.91 1574.44 49.47 o 3 5 0 293.34 369.34 20.81 o 5 5 0 1420.40 1484.58 43.12 o 7 5 0 1229.32 1313.49 37.75 o 9 5 0 7.69 -9.00 79.46 o 11 5 0 68.56 125.05 84.13 o 13 5 0 13.30 52.91 87.57 o 0 6 0 451.56 510.44 22.05 o 2 6 0 44.36 68.08 47.53 o 4 6 0 4531.93 4523.23 102.65 o 6 6 0 38.73 76.11 63.85 o 8 6 0 1220.09 1325.66 44.01 o 10 6 0 356.52 325.24 42.15 o 12 6 0 59.97 98.42 41.63 o 1 7 0 4656.54 4428.52 103.09 o 3 7 0 1.74 16.40 58.82 o 5 7 0 166.23 159.45 31.75 o 7 7 0 2210.23 2245.56 68.52 o 9 7 0 19.74 -55.82 86.95 o 11 7 0 0.01 -31.22 91.10 o 0 8 0 6269.14 6839.17 131.31 o 2 8 0 2266.00 2258.09 67.64 o 4 8 0 1256.68 1119.39 40.04 o 6 8 0 612.78 644.22 38.63 o 8 8 0 342.97 437.24 42.15 o 10 8 0 21.52 31.31 90.48 o 1 9 0 1388.05 1327.78 41.27 o 3 9 0 24.05 38.36 66.76 o 5 9 0 560.26 578.43 39.51 o 7 9 0 38.29 52.21 86.78 o 9 9 0 49.35 130.78 90.39 o 0 10 0 1513.93 1653.20 50.97 o 2 10 0 22.17 103.09 68.79 o 4 10 0 354.93 297.20 38.98 o 6 10 0 181.52 182.20 40.04 o 8 10 0 0.03 94.89 90.31 o 1 11 0 24.73 90.13 73.73 o 3 11 0 23.34 113.41 78.22 o 5 11 0 109.00 127.96 40.21 o 7 11 0 0.42 91.54 88.10 o 0 12 0 163.07 129.90 85.72 o 2 12 0 24.62 41.80 80.43 o 4 12 0 0.67 71.61 39.42 o -14 1 1 30.03 38.31 62.57 o -12 1 1 892.50 892.57 29.77 o -10 1 1 54.33 -27.39 49.17 o -8 1 1 1247.03 1374.91 28.75 o -6 1 1 4684.91 4918.81 59.00 o -4 1 1 4598.88 4296.81 51.50 o -2 1 1 1446.44 1412.39 55.65 o 0 1 1 11336.41 11232.49 75.80 o 2 1 1 42328.37 43204.37 2159.67 o 4 1 1 70.66 49.17 13.98 o 6 1 1 16296.04 16380.64 461.05 o 8 1 1 2.14 48.90 34.54 o 10 1 1 310.04 296.41 28.53 o 12 1 1 0.01 2.52 53.31 o 14 1 1 98.00 118.70 33.25 o -13 2 1 282.03 292.26 42.24 o -11 2 1 42.45 -16.40 77.61 o -9 2 1 319.41 337.06 29.01 o -7 2 1 46.49 37.66 46.12 o -5 2 1 5309.18 6253.24 88.10 o -3 2 1 854.48 853.76 25.84 o -1 2 1 6.13 0.43 20.72 o 1 2 1 118184.29 118667.11 231.14 o 3 2 1 2505.89 3103.65 59.09 o 5 2 1 1742.39 1488.55 46.48 o 7 2 1 8296.42 8773.51 119.67 o 9 2 1 528.34 552.86 31.04 o 11 2 1 1914.65 2034.88 61.03 o 13 2 1 172.65 140.66 39.69 o -14 3 1 343.39 423.84 45.95 o -12 3 1 1001.28 1066.83 46.39 o -10 3 1 204.74 195.60 35.63 o -8 3 1 57.52 65.17 57.59 o -6 3 1 169.99 219.59 20.72 o -4 3 1 52.44 29.63 39.77 o -2 3 1 890.39 1044.34 30.43 o 0 3 1 78809.21 77473.97 221.71 o 2 3 1 2974.14 3065.02 59.97 o 4 3 1 525.85 810.20 25.49 o 6 3 1 8.31 52.03 43.57 o 8 3 1 1.31 30.69 57.41 o 10 3 1 110.53 81.49 76.90 o 12 3 1 20.89 19.31 80.61 o 14 3 1 119.72 90.84 91.98 o -13 4 1 113.72 -12.61 86.87 o -11 4 1 88.75 85.46 38.10 o -9 4 1 1.61 13.32 70.82 o -7 4 1 147.85 209.80 27.07 o -5 4 1 0.24 10.94 46.48 o -3 4 1 4405.65 4682.68 78.66 o -1 4 1 27.53 50.65 25.35 o 1 4 1 169.82 142.95 16.23 o 3 4 1 8.09 34.48 38.19 o 5 4 1 5009.17 5890.87 98.33 o 7 4 1 25.18 50.89 58.65 o 9 4 1 641.64 650.31 36.07 o 11 4 1 282.85 321.45 39.51 o 13 4 1 41.83 189.78 40.48 o -12 5 1 12.21 -14.90 83.07 o -10 5 1 13.75 81.22 78.49 o -8 5 1 31.72 -65.26 71.61 o -6 5 1 436.11 441.30 29.19 o -4 5 1 620.93 694.84 23.99 o -2 5 1 494.37 546.95 20.72 o 0 5 1 2802.49 2646.03 65.52 o 2 5 1 682.46 616.00 21.25 o 4 5 1 95.81 84.75 45.68 o 6 5 1 1167.07 1298.32 35.80 o 8 5 1 636.68 668.39 35.54 o 10 5 1 574.06 583.37 40.57 o 12 5 1 9.01 69.76 85.28 o -13 6 1 3.42 -10.49 92.25 o -11 6 1 172.10 175.41 42.07 o -9 6 1 484.19 409.37 39.86 o -7 6 1 683.54 755.69 36.51 o -5 6 1 1170.18 1234.83 38.27 o -3 6 1 3249.32 3463.19 86.87 o -1 6 1 381.11 469.90 15.89 o 1 6 1 29804.57 30337.30 211.65 o 3 6 1 1180.05 1374.96 42.24 o 5 6 1 1.57 -62.70 62.70 o 7 6 1 6.13 -11.29 69.23 o 9 6 1 686.92 670.86 41.80 o 11 6 1 131.94 174.35 91.28 o 13 6 1 16.04 146.84 83.87 o -12 7 1 39.73 -30.34 91.72 o -10 7 1 228.27 106.18 93.04 o -8 7 1 38.69 -80.08 80.08 o -6 7 1 557.82 595.37 36.07 o -4 7 1 542.85 545.54 32.10 o -2 7 1 1060.38 1066.65 32.10 o 0 7 1 2679.65 2788.11 74.70 o 2 7 1 6940.56 6781.67 123.47 o 4 7 1 2.59 17.20 62.44 o 6 7 1 15.10 60.59 68.70 o 8 7 1 1796.02 1829.49 58.29 o 10 7 1 254.61 364.49 41.63 o 12 7 1 14.21 -65.26 91.63 o -11 8 1 66.96 -26.81 97.54 o -9 8 1 60.63 5.73 85.28 o -7 8 1 22.51 -14.82 77.78 o -5 8 1 1871.22 1799.15 55.38 o -3 8 1 568.93 630.11 34.13 o -1 8 1 249.49 217.21 20.78 o 1 8 1 1993.27 1964.15 58.03 o 3 8 1 1701.24 1720.22 54.94 o 5 8 1 497.22 506.74 36.95 o 7 8 1 1191.10 1195.41 45.33 o 9 8 1 21.56 49.65 92.07 o 11 8 1 0.67 -95.69 95.69 o -10 9 1 294.12 338.56 46.56 o -8 9 1 98.72 159.71 40.83 o -6 9 1 200.69 208.04 38.54 o -4 9 1 357.58 273.83 35.72 o -2 9 1 580.77 636.11 35.98 o 0 9 1 2104.40 1794.65 50.62 o 2 9 1 1.06 -4.41 72.76 o 4 9 1 0.56 -75.75 75.75 o 6 9 1 748.56 759.05 41.80 o 8 9 1 211.08 186.70 42.15 o 10 9 1 46.59 -98.51 98.51 o -7 10 1 9.56 12.17 84.49 o -5 10 1 35.11 27.69 78.49 o -3 10 1 4.02 -12.88 75.05 o -1 10 1 61.14 101.59 49.33 o 1 10 1 0.14 -64.55 71.87 o 3 10 1 209.00 234.32 35.36 o 5 10 1 0.43 109.00 81.75 o 7 10 1 144.82 102.65 89.34 o -6 11 1 5.72 -29.01 88.19 o -4 11 1 80.90 128.23 79.11 o -2 11 1 84.74 28.49 80.34 o 0 11 1 144.50 106.62 74.17 o 2 11 1 0.82 48.33 34.57 o 4 11 1 28.74 75.40 83.96 o 6 11 1 174.00 175.14 41.98 o -3 12 1 0.76 -86.69 86.69 o -1 12 1 2.68 65.32 56.55 o 1 12 1 11.00 89.25 79.81 o 3 12 1 12.68 -90.39 90.39 o -14 0 2 301.90 277.44 42.15 o -12 0 2 1281.90 1232.97 44.54 o -10 0 2 41.54 120.29 63.06 o -8 0 2 1670.52 1624.98 50.09 o -6 0 2 4283.48 4597.40 81.84 o -4 0 2 9.43 6.88 14.90 o -2 0 2 23515.54 21945.02 66.89 o 2 0 2 14735.02 13778.17 74.87 o 4 0 2 7904.52 7684.46 81.93 o 6 0 2 1057.52 915.76 27.07 o 8 0 2 1001.24 1171.24 34.83 o 10 0 2 1795.01 1897.39 55.38 o 12 0 2 204.10 165.71 35.19 o 14 0 2 25.65 -85.10 85.10 o -15 1 2 6.61 46.73 62.32 o -13 1 2 2.88 -57.31 57.31 o -11 1 2 0.10 -43.04 50.18 o -9 1 2 1691.16 1700.65 44.01 o -7 1 2 7943.42 8272.78 168.97 o -5 1 2 22210.85 23287.58 761.07 o -3 1 2 18808.76 19094.34 818.31 o -1 1 2 60302.77 61250.07 5218.74 o 1 1 2 62423.87 60553.02 1875.13 o 3 1 2 33214.66 32358.06 1203.04 o 5 1 2 1989.99 2200.76 103.84 o 7 1 2 745.13 727.93 43.74 o 9 1 2 1054.28 971.29 23.02 o 11 1 2 688.87 637.83 25.97 o 13 1 2 227.98 149.57 34.52 o -14 2 2 17.18 29.28 88.63 o -12 2 2 75.99 117.56 37.83 o -10 2 2 277.63 323.92 31.40 o -8 2 2 1123.75 1052.27 30.60 o -6 2 2 1029.37 1006.42 30.87 o -4 2 2 16651.46 17862.75 126.29 o -2 2 2 6143.01 6522.33 547.35 o 0 2 2 9646.01 9190.21 67.38 o 2 2 2 1718.33 1789.10 49.12 o 4 2 2 178.38 221.53 16.58 o 6 2 2 2213.24 2193.00 58.12 o 8 2 2 11.62 -15.34 55.21 o 10 2 2 189.92 259.72 31.13 o 12 2 2 612.40 669.89 41.71 o 14 2 2 10.40 -36.25 84.04 o -13 3 2 495.05 632.05 44.80 o -11 3 2 901.99 912.41 43.74 o -9 3 2 405.83 451.00 31.13 o -7 3 2 211.00 245.87 24.43 o -5 3 2 230.65 278.24 19.84 o -3 3 2 810.88 725.89 22.22 o -1 3 2 258.79 291.99 16.05 o 1 3 2 63173.93 66497.39 212.62 o 3 3 2 1975.51 2168.05 55.03 o 5 3 2 1334.82 1591.55 46.12 o 7 3 2 15977.28 16940.99 172.32 o 9 3 2 225.89 235.47 30.60 o 11 3 2 79.19 175.76 35.80 o 13 3 2 58.45 73.64 83.69 o -14 4 2 33.33 10.41 94.45 o -12 4 2 230.41 296.85 42.33 o -10 4 2 0.46 -25.05 78.84 o -8 4 2 1771.85 1899.51 56.53 o -6 4 2 54.37 76.37 52.74 o -4 4 2 3993.40 3786.85 78.22 o -2 4 2 4561.27 4792.14 265.85 o 0 4 2 22967.48 22706.28 143.40 o 2 4 2 3009.40 3356.40 65.88 o 4 4 2 135.77 185.90 18.78 o 6 4 2 1132.67 1069.82 30.60 o 8 4 2 3045.03 3065.73 88.89 o 10 4 2 109.50 66.41 77.08 o 12 4 2 234.90 266.68 40.57 o 14 4 2 4.98 14.02 89.69 o -13 5 2 77.42 120.29 96.21 o -11 5 2 934.24 982.52 46.03 o -9 5 2 1246.25 1371.96 44.54 o -7 5 2 1.89 -35.45 63.50 o -5 5 2 896.60 1057.04 29.37 o -3 5 2 470.00 423.84 21.52 o -1 5 2 4811.41 4904.65 83.34 o 1 5 2 8264.22 8926.79 108.03 o 3 5 2 9267.41 10683.43 126.20 o 5 5 2 260.90 313.69 25.13 o 7 5 2 2171.68 2387.29 71.96 o 9 5 2 51.59 0.00 75.67 o 11 5 2 43.38 144.37 78.58 o 13 5 2 5.20 -90.57 90.57 o -12 6 2 0.57 -12.61 89.07 o -10 6 2 5.96 135.99 80.43 o -8 6 2 86.60 -4.32 77.87 o -6 6 2 243.35 283.44 30.95 o -4 6 2 538.56 570.94 28.40 o -2 6 2 40.24 30.24 32.23 o 0 6 2 228.29 273.39 20.90 o 2 6 2 2729.69 2877.97 80.34 o 4 6 2 2159.72 2467.01 73.55 o 6 6 2 191.65 257.16 29.54 o 8 6 2 454.46 493.68 38.98 o 10 6 2 0.03 -86.95 86.95 o 12 6 2 0.31 45.15 86.25 o -11 7 2 16.23 77.61 86.69 o -9 7 2 150.21 118.44 89.60 o -7 7 2 249.89 276.56 36.25 o -5 7 2 1929.45 2019.01 60.50 o -3 7 2 236.25 243.49 29.01 o -1 7 2 1186.02 1198.58 38.19 o 1 7 2 666.11 731.53 29.54 o 3 7 2 987.35 951.65 33.16 o 5 7 2 2606.42 2606.52 77.96 o 7 7 2 23.43 94.10 77.08 o 9 7 2 396.36 363.25 40.13 o 11 7 2 308.33 306.72 45.68 o -10 8 2 3.63 24.60 86.78 o -8 8 2 761.28 753.67 44.01 o -6 8 2 2.56 33.16 32.81 o -4 8 2 409.57 399.06 35.54 o -2 8 2 1192.20 1088.91 28.49 o 0 8 2 364.93 331.15 30.51 o 2 8 2 815.04 874.66 33.86 o 4 8 2 11.31 -75.40 75.93 o 6 8 2 44.93 68.79 76.81 o 8 8 2 1.25 -81.22 81.22 o 10 8 2 212.46 304.52 44.01 o -9 9 2 21.02 -68.08 90.48 o -7 9 2 228.94 230.70 40.57 o -5 9 2 998.18 1003.59 43.21 o -3 9 2 0.11 -69.23 69.23 o -1 9 2 2087.40 1961.51 57.23 o 1 9 2 1365.61 1284.30 39.95 o 3 9 2 717.61 662.21 35.89 o 5 9 2 3.81 17.46 76.99 o 7 9 2 28.55 2.82 85.28 o 9 9 2 0.03 93.13 83.60 o -8 10 2 8.78 -94.27 94.27 o -6 10 2 0.10 -54.94 82.19 o -4 10 2 64.69 -82.55 82.55 o -2 10 2 457.17 482.80 64.64 o 0 10 2 32.68 48.77 32.45 o 2 10 2 157.90 122.14 74.78 o 4 10 2 22.10 67.46 76.28 o 6 10 2 35.07 112.97 83.78 o 8 10 2 44.04 49.92 93.83 o -7 11 2 142.35 206.27 43.21 o -5 11 2 111.67 138.55 85.19 o -3 11 2 219.35 251.34 37.30 o -1 11 2 139.52 50.71 74.70 o 1 11 2 61.32 5.64 75.93 o 3 11 2 41.92 67.73 78.31 o 5 11 2 2.06 -69.14 86.16 o -4 12 2 0.50 -88.28 88.28 o -2 12 2 43.13 80.32 54.60 o 0 12 2 255.54 268.98 38.80 o 2 12 2 0.04 -83.87 83.87 o -14 1 3 55.28 -8.17 60.16 o -12 1 3 106.24 127.40 56.67 o -10 1 3 1004.51 1024.69 24.41 o -8 1 3 549.12 522.31 18.01 o -6 1 3 1668.93 1806.50 69.93 o -4 1 3 1118.16 1363.05 55.29 o -2 1 3 44684.05 43696.75 2582.40 o 0 1 3 1183.05 1110.15 33.69 o 2 1 3 4076.81 4149.96 140.71 o 4 1 3 1498.80 1556.74 78.66 o 6 1 3 13649.89 14744.60 213.33 o 8 1 3 748.82 661.79 25.00 o 10 1 3 240.61 204.79 20.71 o 12 1 3 464.71 396.08 48.95 o 14 1 3 0.78 -18.59 58.27 o -13 2 3 1.11 -85.46 85.46 o -11 2 3 1180.72 1203.08 41.98 o -9 2 3 172.48 121.70 64.55 o -7 2 3 394.07 364.22 22.40 o -5 2 3 2806.60 3286.11 69.05 o -3 2 3 19749.17 20373.46 1663.16 o -1 2 3 3325.63 3189.10 47.97 o 1 2 3 80698.61 83757.90 202.57 o 3 2 3 1612.43 1549.22 42.33 o 5 2 3 11.19 -23.72 36.86 o 7 2 3 5524.45 5830.90 104.15 o 9 2 3 65.83 47.89 61.73 o 11 2 3 403.21 348.97 34.66 o 13 2 3 241.45 281.76 39.86 o -14 3 3 16.55 65.70 88.63 o -12 3 3 0.60 75.40 79.90 o -10 3 3 5.78 10.58 75.14 o -8 3 3 568.13 636.02 30.78 o -6 3 3 254.25 312.45 21.87 o -4 3 3 2935.85 3065.55 65.44 o -2 3 3 13086.49 12212.10 99.74 o 0 3 3 2113.17 1994.75 50.89 o 2 3 3 3.07 13.76 35.63 o 4 3 3 6002.08 7007.17 91.45 o 6 3 3 7.38 57.32 46.48 o 8 3 3 17.39 62.79 26.46 o 10 3 3 800.32 755.96 39.33 o 12 3 3 20.66 -39.07 82.55 o 14 3 3 2.70 -28.04 89.60 o -13 4 3 33.69 80.52 88.19 o -11 4 3 230.72 153.18 39.16 o -9 4 3 323.14 354.52 33.95 o -7 4 3 763.18 864.96 31.57 o -5 4 3 636.08 596.69 23.72 o -3 4 3 951.98 1115.63 75.89 o -1 4 3 1341.16 1287.65 37.13 o 1 4 3 262.78 243.05 16.67 o 3 4 3 3740.93 4511.32 79.11 o 5 4 3 253.61 322.95 20.99 o 7 4 3 307.48 296.76 28.66 o 9 4 3 937.13 977.76 38.19 o 11 4 3 12.92 -5.29 77.78 o 13 4 3 112.14 143.48 41.45 o -12 5 3 3.04 50.36 84.84 o -10 5 3 21.46 33.42 77.69 o -8 5 3 645.86 610.45 36.42 o -6 5 3 231.83 270.48 27.52 o -4 5 3 321.70 323.13 21.78 o -2 5 3 92.62 71.35 16.93 o 0 5 3 980.72 1222.48 37.48 o 2 5 3 651.37 712.04 21.87 o 4 5 3 952.71 872.02 25.75 o 6 5 3 79.36 78.84 59.26 o 8 5 3 170.05 212.18 33.16 o 10 5 3 71.66 -81.93 81.93 o 12 5 3 169.78 171.53 86.34 o -13 6 3 96.95 171.18 93.13 o -11 6 3 925.72 1076.88 49.21 o -9 6 3 21.07 -40.13 78.93 o -7 6 3 636.42 592.46 35.72 o -5 6 3 991.55 970.44 32.81 o -3 6 3 14.77 -20.51 62.88 o -1 6 3 5581.25 5615.19 98.42 o 1 6 3 166.59 233.44 21.78 o 3 6 3 32.92 -52.47 52.47 o 5 6 3 125.91 98.77 61.91 o 7 6 3 159.10 155.39 33.34 o 9 6 3 43.57 10.05 79.72 o 11 6 3 353.35 378.86 42.60 o 13 6 3 3.76 109.62 92.07 o -12 7 3 17.08 110.77 95.69 o -10 7 3 8.40 -44.54 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