# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' co in P4(2)2(1)2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 180.09 _exptl_crystal_F_000 698.00 _reflns_d_resolution_high 0.8407 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y, x, -z' '-y, -x, -z' _cell_length_a 9.7150 _cell_length_b 9.7150 _cell_length_c 17.1537 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 1 1 0 936.57 981.14 40.24 o 0 2 0 4039.64 3974.19 129.54 o 1 2 0 3.15 9.66 6.60 o 2 2 0 64.85 42.35 12.99 o 1 3 0 1182.74 1171.12 27.94 o 2 3 0 67.41 71.27 10.69 o 3 3 0 4530.59 4515.09 143.80 o 0 4 0 431.91 479.05 32.12 o 1 4 0 0.22 1.19 14.39 o 2 4 0 4175.17 4276.12 78.17 o 3 4 0 1137.51 1169.13 26.10 o 4 4 0 280.56 229.40 28.77 o 1 5 0 548.31 541.61 25.44 o 2 5 0 218.71 234.22 19.35 o 3 5 0 940.44 956.33 32.55 o 4 5 0 342.26 375.74 26.88 o 5 5 0 580.39 547.62 47.34 o 0 6 0 2737.79 2932.51 132.36 o 1 6 0 261.06 310.62 26.71 o 2 6 0 264.69 258.87 23.49 o 3 6 0 73.60 46.32 27.86 o 4 6 0 457.47 490.29 36.48 o 5 6 0 7.90 5.87 31.58 o 6 6 0 4.20 -0.97 55.18 o 1 7 0 602.73 699.70 38.35 o 2 7 0 41.97 29.94 32.46 o 3 7 0 339.36 382.44 36.82 o 4 7 0 164.57 145.15 35.49 o 5 7 0 87.64 56.37 37.14 o 6 7 0 110.72 87.34 45.03 o 7 7 0 378.77 307.55 75.18 o 0 8 0 500.99 459.03 71.57 o 1 8 0 17.81 23.11 45.45 o 2 8 0 261.30 245.19 41.51 o 3 8 0 58.92 53.90 37.04 o 4 8 0 1331.97 1389.69 61.75 o 5 8 0 9.47 3.55 41.49 o 6 8 0 21.15 22.95 49.57 o 7 8 0 8.10 -2.73 54.40 o 8 8 0 242.71 173.37 89.12 o 1 9 0 103.82 59.07 53.45 o 2 9 0 95.89 75.61 48.37 o 3 9 0 119.31 96.41 43.76 o 4 9 0 418.04 326.50 49.31 o 5 9 0 112.81 92.48 53.99 o 6 9 0 33.37 8.27 56.56 o 7 9 0 32.56 15.72 61.62 o 0 10 0 92.09 43.39 90.10 o 1 10 0 58.93 21.00 61.46 o 2 10 0 0.78 -27.44 57.48 o 3 10 0 4.52 -5.78 57.32 o 4 10 0 193.07 168.80 59.91 o 5 10 0 14.92 10.22 61.20 o 1 11 0 134.07 152.50 88.95 o 2 11 0 2.23 -1.94 86.66 o 3 11 0 116.02 87.31 89.63 o 0 1 1 10539.83 10797.04 172.48 o 1 1 1 214.47 224.66 8.60 o -1 2 1 423.66 391.68 14.39 o 0 2 1 2333.87 2106.89 64.91 o 1 2 1 423.66 419.09 12.53 o 2 2 1 604.94 584.14 15.67 o -2 3 1 1955.42 1982.23 27.16 o -1 3 1 513.84 514.95 17.00 o 0 3 1 1675.91 1642.27 29.51 o 1 3 1 513.84 534.07 16.70 o 2 3 1 1955.42 1963.19 34.33 o 3 3 1 1029.58 1113.10 22.89 o -3 4 1 1906.11 2038.03 33.65 o -2 4 1 37.83 41.37 17.01 o -1 4 1 396.05 434.34 18.74 o 0 4 1 1295.91 1348.92 39.22 o 1 4 1 396.05 439.90 18.14 o 2 4 1 37.83 37.13 14.35 o 3 4 1 1906.11 1935.48 29.78 o 4 4 1 8.11 17.76 20.95 o -4 5 1 1395.77 1531.00 43.83 o -3 5 1 383.35 417.72 25.74 o -2 5 1 231.47 204.15 21.93 o -1 5 1 121.49 125.54 18.73 o 0 5 1 1756.10 1773.49 36.97 o 1 5 1 121.49 139.95 19.53 o 2 5 1 231.47 210.10 17.96 o 3 5 1 383.35 433.97 22.79 o 4 5 1 1395.77 1536.18 37.67 o 5 5 1 68.79 57.21 29.28 o -5 6 1 358.52 276.88 36.33 o -4 6 1 179.51 189.85 31.79 o -3 6 1 351.88 375.86 35.39 o -2 6 1 90.19 118.36 24.96 o -1 6 1 868.60 851.97 31.52 o 0 6 1 342.83 438.78 30.06 o 1 6 1 868.60 861.38 32.56 o 2 6 1 90.19 119.67 22.14 o 3 6 1 351.88 389.58 30.66 o 4 6 1 179.51 164.75 29.47 o 5 6 1 358.52 324.39 36.75 o 6 6 1 0.07 1.36 35.37 o -6 7 1 105.96 70.63 41.15 o -5 7 1 17.83 10.36 36.19 o -4 7 1 778.46 784.74 44.07 o -3 7 1 37.43 37.60 31.57 o -2 7 1 370.42 403.11 37.21 o -1 7 1 261.97 313.01 34.00 o 0 7 1 888.87 901.63 43.02 o 1 7 1 261.97 317.88 32.21 o 2 7 1 370.42 373.28 34.12 o 3 7 1 37.43 37.03 32.09 o 4 7 1 778.46 804.52 44.18 o 5 7 1 17.83 0.90 40.38 o 6 7 1 105.96 74.45 44.78 o 7 7 1 7.76 2.78 48.48 o -7 8 1 189.50 121.76 56.39 o -6 8 1 113.75 70.51 45.94 o -5 8 1 65.49 22.76 41.77 o -4 8 1 112.13 86.47 39.90 o -3 8 1 927.53 1021.48 54.17 o -2 8 1 245.21 235.19 44.67 o -1 8 1 518.55 563.21 48.81 o 0 8 1 93.99 67.22 36.62 o 1 8 1 518.55 510.20 43.05 o 2 8 1 245.21 230.26 41.62 o 3 8 1 927.53 1014.11 49.02 o 4 8 1 112.13 120.52 44.26 o 5 8 1 65.49 37.55 46.29 o 6 8 1 113.75 83.35 50.76 o 7 8 1 189.50 139.29 56.46 o 8 8 1 24.40 23.22 61.14 o -7 9 1 8.02 -3.44 61.96 o -6 9 1 41.96 0.50 57.03 o -5 9 1 114.78 73.41 48.61 o -4 9 1 389.21 296.42 49.09 o -3 9 1 122.79 84.21 43.98 o -2 9 1 134.82 93.05 48.71 o -1 9 1 478.17 446.44 60.41 o 0 9 1 29.56 -5.42 51.79 o 1 9 1 478.17 410.03 60.32 o 2 9 1 134.82 99.56 46.20 o 3 9 1 122.79 92.74 47.80 o 4 9 1 389.21 354.93 54.19 o 5 9 1 114.78 72.78 53.50 o 6 9 1 41.96 26.82 56.96 o 7 9 1 8.02 4.93 66.17 o -5 10 1 149.29 100.19 57.39 o -4 10 1 6.91 15.79 52.17 o -3 10 1 52.82 16.35 53.59 o -2 10 1 16.52 2.03 62.63 o -1 10 1 39.89 35.22 62.74 o 0 10 1 10.66 19.83 71.96 o 1 10 1 39.89 37.66 73.55 o 2 10 1 16.52 -22.56 65.59 o 3 10 1 52.82 18.64 77.53 o 4 10 1 6.91 4.88 61.58 o 5 10 1 149.29 100.04 67.66 o -3 11 1 0.81 -2.64 68.89 o -2 11 1 71.86 39.48 69.21 o -1 11 1 24.94 10.37 85.50 o 0 11 1 179.78 133.43 88.75 o 1 11 1 24.94 6.12 85.78 o 2 11 1 71.86 40.85 87.72 o 3 11 1 0.81 -9.24 88.77 o 0 0 2 5776.58 5543.42 57.04 o 0 1 2 2743.20 2399.89 41.67 o 1 1 2 4927.31 4769.07 48.47 o -1 2 2 2947.00 2861.52 48.18 o 0 2 2 952.02 948.22 15.38 o 1 2 2 2947.00 2932.66 39.54 o 2 2 2 2015.60 1978.64 29.12 o -2 3 2 141.02 152.41 15.22 o -1 3 2 694.45 692.60 17.40 o 0 3 2 111.57 103.24 12.17 o 1 3 2 694.46 693.73 20.76 o 2 3 2 141.02 151.04 15.05 o 3 3 2 2315.90 2400.28 42.96 o -3 4 2 504.15 575.68 24.97 o -2 4 2 1280.43 1279.41 28.95 o -1 4 2 285.02 316.27 18.86 o 0 4 2 1031.16 999.29 23.61 o 1 4 2 285.02 311.38 18.43 o 2 4 2 1280.43 1252.65 26.52 o 3 4 2 504.15 565.11 23.33 o 4 4 2 1177.72 1225.82 33.26 o -4 5 2 42.80 41.26 24.08 o -3 5 2 1161.29 1190.67 34.51 o -2 5 2 341.30 373.48 25.88 o -1 5 2 1284.24 1318.75 36.10 o 0 5 2 141.87 163.65 19.14 o 1 5 2 1284.24 1286.31 29.16 o 2 5 2 341.30 391.59 22.61 o 3 5 2 1161.29 1137.71 31.82 o 4 5 2 42.80 50.34 22.43 o 5 5 2 993.95 960.84 43.14 o -5 6 2 234.58 229.06 36.06 o -4 6 2 687.19 745.47 36.45 o -3 6 2 277.60 273.34 28.88 o -2 6 2 230.65 234.14 30.90 o -1 6 2 1.53 2.60 20.23 o 0 6 2 892.66 880.24 34.46 o 1 6 2 1.53 10.23 20.60 o 2 6 2 230.65 247.19 25.01 o 3 6 2 277.60 287.16 26.74 o 4 6 2 687.19 754.20 39.70 o 5 6 2 234.58 193.22 35.16 o 6 6 2 126.94 120.77 37.75 o -6 7 2 95.78 61.62 40.98 o -5 7 2 49.02 41.82 36.81 o -4 7 2 408.57 379.10 39.42 o -3 7 2 209.72 178.16 37.25 o -2 7 2 93.41 76.19 30.85 o -1 7 2 1186.99 1257.39 43.01 o 0 7 2 0.00 -9.97 27.05 o 1 7 2 1186.99 1219.02 43.16 o 2 7 2 93.41 89.42 29.10 o 3 7 2 209.72 164.01 34.01 o 4 7 2 408.57 376.92 38.98 o 5 7 2 49.02 44.04 37.11 o 6 7 2 95.78 65.21 40.59 o 7 7 2 344.52 325.86 49.36 o -7 8 2 0.89 -14.57 49.59 o -6 8 2 130.52 98.10 47.06 o -5 8 2 120.97 63.18 42.88 o -4 8 2 208.74 204.56 42.31 o -3 8 2 71.20 32.22 40.16 o -2 8 2 294.12 246.55 45.62 o -1 8 2 323.91 282.78 40.61 o 0 8 2 1121.24 1200.82 58.81 o 1 8 2 323.91 278.58 50.50 o 2 8 2 294.12 288.73 43.59 o 3 8 2 71.20 39.89 40.58 o 4 8 2 208.74 173.74 45.32 o 5 8 2 120.97 58.93 46.83 o 6 8 2 130.52 87.60 51.41 o 7 8 2 0.89 0.05 59.02 o 8 8 2 95.67 42.07 66.41 o -7 9 2 56.18 23.30 63.46 o -6 9 2 108.39 48.38 52.64 o -5 9 2 99.43 59.12 48.66 o -4 9 2 50.33 46.02 46.07 o -3 9 2 603.42 563.12 50.27 o -2 9 2 39.23 25.33 53.62 o -1 9 2 66.25 30.71 47.34 o 0 9 2 3.09 9.79 46.64 o 1 9 2 66.25 64.10 64.86 o 2 9 2 39.23 -7.34 57.74 o 3 9 2 603.41 648.11 55.70 o 4 9 2 50.33 22.69 52.95 o 5 9 2 99.43 85.79 58.41 o 6 9 2 108.39 58.95 62.48 o 7 9 2 56.18 45.41 67.19 o -5 10 2 9.15 9.93 56.15 o -4 10 2 189.07 184.81 55.05 o -3 10 2 5.25 -8.31 53.84 o -2 10 2 197.86 158.19 66.81 o -1 10 2 122.56 99.36 72.48 o 0 10 2 11.04 -4.59 73.02 o 1 10 2 122.56 88.43 74.97 o 2 10 2 197.86 176.93 78.31 o 3 10 2 5.25 6.14 76.29 o 4 10 2 189.07 148.56 73.14 o 5 10 2 9.15 -1.99 65.46 o -3 11 2 40.49 20.43 70.12 o -2 11 2 33.27 -17.54 68.71 o -1 11 2 168.08 110.61 88.59 o 0 11 2 17.26 29.97 106.27 o 1 11 2 168.08 96.09 88.16 o 2 11 2 33.27 9.23 87.75 o 3 11 2 40.49 20.30 89.65 o 0 1 3 4028.04 3988.90 28.92 o 1 1 3 32432.72 33455.08 244.61 o -1 2 3 1935.89 1835.14 30.09 o 0 2 3 1849.99 1871.50 22.43 o 1 2 3 1935.89 1960.56 30.24 o 2 2 3 438.20 456.45 17.81 o -2 3 3 731.86 708.80 23.12 o -1 3 3 750.77 776.70 18.83 o 0 3 3 185.74 172.66 14.14 o 1 3 3 750.77 763.95 22.21 o 2 3 3 731.86 728.97 22.33 o 3 3 3 742.84 741.78 25.06 o -3 4 3 2135.05 2221.21 40.66 o -2 4 3 174.27 187.97 18.58 o -1 4 3 2481.69 2542.46 38.88 o 0 4 3 191.07 204.74 16.50 o 1 4 3 2481.69 2524.72 43.73 o 2 4 3 174.27 188.75 19.03 o 3 4 3 2135.05 2187.43 36.37 o 4 4 3 137.64 149.25 23.09 o -4 5 3 200.55 253.89 27.48 o -3 5 3 180.44 206.94 24.99 o -2 5 3 2246.78 2395.97 50.32 o -1 5 3 920.92 984.79 27.95 o 0 5 3 232.16 215.25 20.77 o 1 5 3 920.93 1026.40 30.50 o 2 5 3 2246.78 2336.50 37.74 o 3 5 3 180.44 186.18 22.82 o 4 5 3 200.55 203.78 25.55 o 5 5 3 38.79 34.22 27.98 o -5 6 3 211.60 218.25 36.15 o -4 6 3 117.96 104.27 31.21 o -3 6 3 732.91 769.73 34.95 o -2 6 3 86.89 92.50 24.98 o -1 6 3 640.41 629.34 34.83 o 0 6 3 85.79 56.14 22.47 o 1 6 3 640.41 608.12 29.92 o 2 6 3 86.89 84.20 23.55 o 3 6 3 732.91 778.86 32.37 o 4 6 3 117.96 97.96 31.53 o 5 6 3 211.60 212.08 36.12 o 6 6 3 72.36 43.97 36.90 o -6 7 3 186.89 141.67 42.53 o -5 7 3 122.92 81.83 38.51 o -4 7 3 502.43 514.06 45.47 o -3 7 3 117.24 89.36 36.03 o -2 7 3 733.13 770.39 39.37 o -1 7 3 104.29 97.71 32.90 o 0 7 3 635.05 605.59 39.39 o 1 7 3 104.29 92.82 32.85 o 2 7 3 733.13 826.37 35.79 o 3 7 3 117.24 116.90 34.06 o 4 7 3 502.43 465.60 40.91 o 5 7 3 122.92 101.22 38.11 o 6 7 3 186.89 131.44 42.34 o 7 7 3 0.04 -1.14 44.72 o -7 8 3 87.15 52.02 54.71 o -6 8 3 82.94 28.39 46.66 o -5 8 3 492.33 410.39 48.46 o -4 8 3 160.20 129.67 44.82 o -3 8 3 3.79 10.31 40.45 o -2 8 3 167.90 136.68 49.44 o -1 8 3 364.76 354.86 41.86 o 0 8 3 221.48 185.90 40.16 o 1 8 3 364.76 349.87 46.81 o 2 8 3 167.90 126.44 41.55 o 3 8 3 3.79 3.74 40.69 o 4 8 3 160.20 83.44 43.40 o 5 8 3 492.33 402.90 56.22 o 6 8 3 82.94 41.88 49.54 o 7 8 3 87.15 66.05 54.26 o 8 8 3 10.43 -3.79 59.69 o -7 9 3 18.04 10.60 61.93 o -6 9 3 40.76 20.92 53.22 o -5 9 3 1.95 3.02 49.17 o -4 9 3 145.67 101.36 47.09 o -3 9 3 1.89 -11.48 46.75 o -2 9 3 163.23 176.05 57.36 o -1 9 3 48.25 41.04 52.38 o 0 9 3 391.94 320.57 51.75 o 1 9 3 48.25 45.70 64.77 o 2 9 3 163.23 156.37 68.85 o 3 9 3 1.89 10.62 51.07 o 4 9 3 145.67 101.51 55.96 o 5 9 3 1.95 6.74 57.28 o 6 9 3 40.76 5.33 61.93 o 7 9 3 18.04 5.25 67.38 o -5 10 3 97.39 82.01 57.76 o -4 10 3 22.83 29.78 53.63 o -3 10 3 318.61 243.90 58.01 o -2 10 3 14.59 6.91 63.00 o -1 10 3 123.65 97.00 74.97 o 0 10 3 68.35 43.98 73.73 o 1 10 3 123.65 107.86 65.30 o 2 10 3 14.59 31.85 75.04 o 3 10 3 318.61 233.01 82.43 o 4 10 3 22.83 7.46 81.05 o 5 10 3 97.39 56.77 74.07 o -3 11 3 23.63 -7.16 71.14 o -2 11 3 68.03 20.75 69.53 o -1 11 3 4.32 38.60 107.49 o 0 11 3 19.09 33.09 105.79 o 1 11 3 4.32 16.71 87.48 o 2 11 3 68.03 63.62 76.93 o 3 11 3 23.63 22.52 89.84 o 0 0 4 1610.08 1673.77 40.90 o 0 1 4 2492.47 2316.99 35.17 o 1 1 4 8760.02 8472.07 61.13 o -1 2 4 4593.01 4447.37 39.18 o 0 2 4 1372.90 1353.08 18.94 o 1 2 4 4593.01 4505.06 66.59 o 2 2 4 1441.05 1436.19 24.46 o -2 3 4 218.67 270.67 18.54 o -1 3 4 32.43 40.70 12.68 o 0 3 4 57.50 46.08 13.68 o 1 3 4 32.43 32.31 12.00 o 2 3 4 218.67 265.47 17.80 o 3 3 4 1475.71 1522.99 30.96 o -3 4 4 106.70 101.59 20.93 o -2 4 4 3253.53 3280.05 44.30 o -1 4 4 65.71 82.54 16.16 o 0 4 4 652.53 580.47 23.62 o 1 4 4 65.71 84.74 18.40 o 2 4 4 3253.53 3183.67 39.15 o 3 4 4 106.70 112.82 20.88 o 4 4 4 212.32 203.39 24.47 o -4 5 4 78.20 75.78 26.31 o -3 5 4 826.24 835.37 34.65 o -2 5 4 648.76 689.23 29.10 o -1 5 4 976.37 957.98 28.83 o 0 5 4 36.09 21.59 18.14 o 1 5 4 976.36 983.19 31.11 o 2 5 4 648.76 687.88 28.55 o 3 5 4 826.24 816.54 33.08 o 4 5 4 78.20 75.09 26.01 o 5 5 4 41.04 28.35 30.42 o -5 6 4 236.07 198.99 39.75 o -4 6 4 252.71 242.84 34.29 o -3 6 4 47.32 39.89 26.66 o -2 6 4 926.51 938.26 37.08 o -1 6 4 28.06 45.51 23.63 o 0 6 4 95.54 90.86 23.68 o 1 6 4 28.06 34.40 23.95 o 2 6 4 926.51 923.32 34.45 o 3 6 4 47.32 46.96 25.58 o 4 6 4 252.71 231.28 31.88 o 5 6 4 236.07 185.32 36.49 o 6 6 4 365.92 346.14 42.42 o -6 7 4 53.02 34.12 41.58 o -5 7 4 463.46 442.07 48.35 o -4 7 4 274.70 228.35 38.54 o -3 7 4 66.80 57.32 33.70 o -2 7 4 138.22 90.92 34.25 o -1 7 4 771.80 807.20 42.68 o 0 7 4 199.52 254.31 32.63 o 1 7 4 771.80 792.59 37.08 o 2 7 4 138.22 99.41 28.60 o 3 7 4 66.80 52.12 31.65 o 4 7 4 274.70 203.02 40.78 o 5 7 4 463.46 394.89 46.44 o 6 7 4 53.02 30.28 44.96 o 7 7 4 185.64 126.19 51.37 o -7 8 4 17.97 9.72 54.96 o -6 8 4 346.88 269.96 55.43 o -5 8 4 133.17 106.32 45.10 o -4 8 4 44.60 41.38 44.68 o -3 8 4 92.50 66.96 42.32 o -2 8 4 28.64 12.52 47.03 o -1 8 4 42.17 34.09 37.46 o 0 8 4 1089.98 1034.97 51.61 o 1 8 4 42.17 53.12 39.24 o 2 8 4 28.64 16.48 36.08 o 3 8 4 92.50 54.30 40.83 o 4 8 4 44.60 29.24 43.40 o 5 8 4 133.17 98.50 47.35 o 6 8 4 346.88 287.75 54.28 o 7 8 4 17.97 9.63 54.54 o 8 8 4 27.19 11.70 60.73 o -6 9 4 10.29 7.65 58.17 o -5 9 4 234.90 208.75 52.60 o -4 9 4 82.63 77.47 51.71 o -3 9 4 349.53 348.92 53.55 o -2 9 4 33.45 49.13 55.41 o -1 9 4 122.32 111.36 55.03 o 0 9 4 185.22 125.20 45.30 o 1 9 4 122.32 103.11 50.15 o 2 9 4 33.45 22.65 66.27 o 3 9 4 349.53 344.94 75.07 o 4 9 4 82.63 41.69 61.78 o 5 9 4 234.90 180.93 60.37 o 6 9 4 10.29 2.27 60.82 o -5 10 4 10.44 29.41 58.21 o -4 10 4 109.20 86.40 55.01 o -3 10 4 4.32 -6.11 60.97 o -2 10 4 449.53 351.91 69.98 o -1 10 4 12.88 26.00 73.48 o 0 10 4 21.50 42.06 73.09 o 1 10 4 12.88 -10.99 64.22 o 2 10 4 449.53 407.50 73.38 o 3 10 4 4.32 -15.55 77.29 o 4 10 4 109.20 49.18 83.13 o 5 10 4 10.44 3.30 87.49 o -2 11 4 8.67 -44.70 78.84 o -1 11 4 30.67 45.65 109.86 o 0 11 4 2.88 -6.59 107.31 o 1 11 4 30.67 35.99 107.85 o 2 11 4 8.67 11.02 76.45 o 0 1 5 1691.79 1686.26 20.64 o 1 1 5 275.34 295.99 12.20 o -1 2 5 7659.45 7601.30 44.27 o 0 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