# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' co1275a in P -1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 257.83 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7333 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7343 _cell_length_b 11.7754 _cell_length_c 12.2311 _cell_angle_alpha 113.072 _cell_angle_beta 105.396 _cell_angle_gamma 93.171 _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 0 767.22 852.13 11.15 o 3 0 0 15653.73 18107.02 198.41 o 4 0 0 2.06 -6.12 19.10 o 5 0 0 91.94 80.50 22.42 o 6 0 0 116.32 54.33 26.83 o 7 0 0 113.69 102.98 31.43 o 8 0 0 2719.87 2750.61 89.88 o 9 0 0 7057.12 6987.06 150.67 o 10 0 0 39.11 54.90 46.24 o 11 0 0 931.56 928.06 76.89 o -11 1 0 9.46 34.38 47.65 o -10 1 0 430.90 460.80 55.74 o -9 1 0 2098.63 2254.56 89.95 o -8 1 0 1996.56 1884.55 77.50 o -7 1 0 91.34 105.93 28.21 o -6 1 0 1058.49 1065.22 41.42 o -5 1 0 474.62 361.61 21.01 o -4 1 0 434.84 440.92 10.69 o -3 1 0 576.08 579.04 10.44 o -2 1 0 2083.25 2427.26 45.87 o -1 1 0 9595.59 12705.76 185.68 o 1 1 0 7798.04 9637.95 86.28 o 2 1 0 2508.94 2793.39 30.61 o 3 1 0 2543.80 2442.09 51.01 o 4 1 0 658.52 640.55 34.23 o 5 1 0 54.76 31.86 22.73 o 6 1 0 142.22 133.87 17.12 o 7 1 0 734.76 733.02 53.48 o 8 1 0 1386.27 1451.96 80.86 o 9 1 0 591.74 564.67 57.27 o 10 1 0 49.18 58.78 45.27 o 11 1 0 496.11 517.99 66.33 o -11 2 0 11.48 2.68 44.45 o -10 2 0 115.42 161.29 46.75 o -9 2 0 63.92 43.34 37.53 o -8 2 0 104.77 98.68 25.78 o -7 2 0 1136.79 1152.89 57.86 o -6 2 0 668.53 549.00 76.01 o -5 2 0 175.49 153.18 24.16 o -4 2 0 1938.58 1988.64 22.06 o -3 2 0 2587.02 2829.99 152.11 o -2 2 0 600.64 639.94 12.98 o -1 2 0 1611.27 1794.49 84.64 o 0 2 0 963.41 1117.51 50.91 o 1 2 0 520.37 567.70 15.25 o 2 2 0 22.32 20.04 11.08 o 3 2 0 3.19 2.92 11.26 o 4 2 0 57.21 42.14 13.24 o 5 2 0 51.30 62.21 15.59 o 6 2 0 197.05 191.62 21.26 o 7 2 0 195.81 187.24 22.93 o 8 2 0 6.55 -0.68 19.11 o 9 2 0 55.98 31.81 39.34 o 10 2 0 85.72 134.25 50.33 o 11 2 0 3.42 24.14 52.54 o -11 3 0 246.94 256.55 58.10 o -10 3 0 90.28 73.14 29.48 o -9 3 0 133.18 114.62 28.12 o -8 3 0 761.71 711.66 36.82 o -7 3 0 485.14 460.90 40.49 o -6 3 0 380.58 349.27 32.64 o -5 3 0 308.70 287.59 8.90 o -4 3 0 160.39 126.37 17.48 o -3 3 0 258.79 271.87 27.49 o -2 3 0 258.67 276.45 18.83 o -1 3 0 2186.46 2239.14 41.94 o 0 3 0 8587.37 9719.14 86.52 o 1 3 0 2983.47 3125.81 112.13 o 2 3 0 260.53 221.24 10.39 o 3 3 0 344.72 314.72 19.63 o 4 3 0 1299.05 1316.10 33.84 o 5 3 0 598.91 523.07 26.37 o 6 3 0 180.41 172.11 22.39 o 7 3 0 12.06 -1.36 20.13 o 8 3 0 530.28 562.32 34.27 o 9 3 0 807.98 775.96 64.96 o 10 3 0 19.19 10.53 47.60 o 11 3 0 99.22 31.04 54.10 o -11 4 0 753.68 867.28 52.09 o -10 4 0 1921.71 1963.17 64.00 o -9 4 0 4735.81 4697.07 85.93 o -8 4 0 21.85 38.41 31.84 o -7 4 0 2461.06 2409.76 75.18 o -6 4 0 2135.98 2093.69 65.32 o -5 4 0 3.08 8.18 22.24 o -4 4 0 838.54 745.49 24.25 o -3 4 0 5611.15 5587.19 89.39 o -2 4 0 891.45 915.78 32.45 o -1 4 0 10660.33 11345.99 439.49 o 0 4 0 9772.90 8775.11 95.61 o 2 4 0 5.86 13.39 7.48 o 3 4 0 3617.92 3589.97 42.32 o 4 4 0 83.55 75.04 16.94 o 5 4 0 1536.44 1479.71 96.12 o 6 4 0 827.84 805.17 43.77 o 7 4 0 162.91 172.77 25.31 o 8 4 0 2394.82 2630.92 107.09 o 9 4 0 2826.39 2928.59 112.50 o 10 4 0 1474.88 1577.52 94.31 o -11 5 0 1394.01 1329.57 59.66 o -10 5 0 3822.20 4046.23 87.38 o -9 5 0 2944.09 2919.09 96.06 o -8 5 0 662.37 636.91 50.46 o -7 5 0 504.43 454.90 42.76 o -6 5 0 1295.59 1276.66 55.70 o -5 5 0 2251.85 2221.08 43.00 o -4 5 0 811.46 802.80 26.92 o -3 5 0 6.69 4.75 13.10 o -2 5 0 837.09 802.62 35.33 o -1 5 0 31.82 9.78 8.84 o 0 5 0 302.24 464.04 30.15 o 1 5 0 122.41 79.56 22.71 o 2 5 0 124.05 117.05 8.35 o 3 5 0 3131.95 3071.61 51.84 o 4 5 0 926.45 835.05 26.86 o 5 5 0 154.34 143.45 18.56 o 6 5 0 2.39 -9.81 21.76 o 7 5 0 968.99 998.62 43.63 o 8 5 0 805.89 801.82 69.43 o 9 5 0 659.52 700.26 69.88 o 10 5 0 366.97 357.34 67.04 o -11 6 0 28.03 37.39 33.10 o -10 6 0 0.65 6.05 39.43 o -9 6 0 12.24 13.95 36.64 o -8 6 0 18.95 6.72 31.73 o -7 6 0 197.66 185.64 36.02 o -6 6 0 61.92 60.98 26.37 o -5 6 0 808.09 809.23 26.49 o -4 6 0 2250.27 2158.97 44.96 o -3 6 0 2362.91 2249.41 58.92 o -2 6 0 34.65 44.04 12.29 o -1 6 0 558.52 595.78 39.58 o 0 6 0 975.54 1018.97 44.67 o 1 6 0 967.41 973.17 46.20 o 2 6 0 0.01 -6.27 21.01 o 3 6 0 187.93 205.96 22.78 o 4 6 0 153.19 146.94 22.38 o 5 6 0 0.25 -4.84 21.08 o 6 6 0 368.83 367.08 25.87 o 7 6 0 180.77 186.37 30.89 o 8 6 0 2.15 4.48 28.33 o 9 6 0 193.40 212.86 57.47 o 10 6 0 137.12 109.88 58.17 o -11 7 0 90.78 61.45 48.05 o -10 7 0 50.83 75.88 43.26 o -9 7 0 3.73 -13.06 36.88 o -8 7 0 131.03 167.37 38.22 o -7 7 0 302.87 323.07 41.50 o -6 7 0 84.72 96.59 20.49 o -5 7 0 96.04 89.24 20.20 o -4 7 0 174.02 144.25 20.96 o -3 7 0 579.59 604.46 46.66 o -2 7 0 33.64 33.68 12.90 o -1 7 0 406.78 449.19 15.70 o 0 7 0 134.02 115.16 26.99 o 1 7 0 32.16 13.16 23.31 o 2 7 0 1802.30 1694.33 66.05 o 3 7 0 85.69 58.09 28.88 o 4 7 0 941.56 894.23 39.02 o 5 7 0 31.77 44.40 22.98 o 6 7 0 860.52 869.55 42.37 o 7 7 0 339.88 381.80 52.67 o 8 7 0 204.85 202.72 47.47 o -11 8 0 360.79 336.50 42.22 o -10 8 0 1851.05 1897.09 93.25 o -9 8 0 2435.90 2614.40 102.16 o -8 8 0 249.80 236.43 44.16 o -7 8 0 57.84 55.94 34.44 o -6 8 0 311.49 302.61 26.89 o -5 8 0 188.74 166.95 18.52 o -4 8 0 2638.43 2640.18 52.84 o -3 8 0 1742.55 1706.69 38.91 o -2 8 0 1.39 2.39 12.80 o -1 8 0 4816.36 4913.98 85.64 o 0 8 0 5130.20 4931.96 108.71 o 1 8 0 1146.91 1131.35 59.42 o 2 8 0 0.19 1.01 26.16 o 3 8 0 60.27 94.30 31.68 o 4 8 0 42.80 44.31 34.63 o 5 8 0 503.67 448.41 35.02 o 6 8 0 5.42 12.31 37.30 o 7 8 0 41.04 34.02 42.46 o 8 8 0 2080.24 2197.56 104.60 o -10 9 0 1694.84 1826.57 68.55 o -9 9 0 2885.33 2964.30 86.15 o -8 9 0 330.88 364.59 36.27 o -7 9 0 352.13 317.30 25.71 o -6 9 0 316.13 350.00 24.90 o -5 9 0 85.28 84.08 18.89 o -4 9 0 52.24 50.14 16.25 o -3 9 0 56.39 55.47 17.09 o -2 9 0 684.18 625.74 48.47 o -1 9 0 9643.45 9758.56 159.96 o 0 9 0 10727.06 10344.59 167.88 o 1 9 0 549.80 559.11 48.77 o 2 9 0 1104.27 1048.01 65.01 o 3 9 0 1174.62 1114.93 67.73 o 4 9 0 359.21 313.26 48.47 o 5 9 0 0.91 0.57 37.76 o 6 9 0 25.19 40.08 42.23 o 7 9 0 55.31 35.47 46.46 o 8 9 0 1162.13 1364.17 92.74 o -10 10 0 0.43 1.05 34.70 o -9 10 0 200.39 218.93 35.35 o -8 10 0 55.94 59.45 33.34 o -7 10 0 0.61 5.23 20.68 o -6 10 0 73.17 62.35 20.29 o -5 10 0 241.51 221.05 22.24 o -4 10 0 547.93 547.76 48.13 o -3 10 0 82.34 98.40 34.90 o -2 10 0 47.09 34.43 33.42 o -1 10 0 1905.03 1780.94 77.94 o 0 10 0 867.46 797.95 60.55 o 1 10 0 15.49 21.82 35.63 o 2 10 0 136.46 94.60 40.03 o 3 10 0 13.91 9.86 41.17 o 4 10 0 2.32 15.37 40.65 o 5 10 0 49.39 49.54 41.03 o 6 10 0 68.05 58.14 45.82 o -10 11 0 106.29 105.71 55.78 o -9 11 0 5.31 -26.09 46.98 o -8 11 0 132.71 153.71 50.63 o -7 11 0 136.66 162.25 30.95 o -6 11 0 21.27 13.02 28.07 o -5 11 0 375.01 372.78 36.77 o -4 11 0 0.04 14.29 34.67 o -3 11 0 91.23 98.80 39.64 o -2 11 0 698.06 709.48 58.79 o -1 11 0 678.97 701.51 59.91 o 0 11 0 8.44 -9.83 38.51 o 1 11 0 8.52 25.48 39.74 o 2 11 0 439.14 431.58 57.80 o 3 11 0 335.69 327.91 55.84 o 4 11 0 209.96 248.85 54.09 o 5 11 0 64.64 32.11 47.46 o -7 12 0 68.49 70.14 42.46 o -6 12 0 1.03 -0.62 32.45 o -5 12 0 96.66 72.22 32.24 o -4 12 0 808.95 799.42 46.67 o -3 12 0 275.27 222.63 48.02 o -2 12 0 43.15 21.20 41.64 o -1 12 0 3918.66 3983.41 130.21 o 0 12 0 966.98 1096.36 80.21 o 1 12 0 579.55 561.13 64.60 o 2 12 0 9.72 -7.22 46.74 o 3 12 0 0.23 23.72 47.17 o -6 13 0 269.63 262.30 56.92 o -5 13 0 0.02 6.12 34.61 o -4 13 0 212.92 232.42 38.09 o -3 13 0 0.11 14.35 45.92 o -2 13 0 958.37 982.95 77.37 o -1 13 0 3359.98 3457.59 130.93 o 0 13 0 1138.93 1107.34 85.92 o 1 13 0 16.56 39.43 52.30 o -6 14 0 196.33 156.44 60.71 o -5 14 0 41.00 -7.58 54.26 o -4 14 0 7.22 62.64 47.54 o -3 14 0 66.94 11.09 49.76 o -2 14 0 99.90 110.63 55.53 o 1 -14 1 0.33 21.08 51.59 o 2 -14 1 100.99 123.95 53.93 o 3 -14 1 23.24 -12.56 49.53 o 4 -14 1 364.37 322.76 60.78 o 5 -14 1 153.66 95.92 53.84 o 6 -14 1 1.55 40.68 47.10 o -2 -13 1 2.09 32.45 53.77 o -1 -13 1 343.52 377.52 63.11 o 0 -13 1 1726.45 1660.67 95.54 o 1 -13 1 880.63 876.02 74.64 o 2 -13 1 173.02 177.83 48.98 o 3 -13 1 993.35 961.59 73.54 o 4 -13 1 2021.92 1989.03 100.47 o 5 -13 1 946.20 961.06 69.27 o 6 -13 1 5.90 -1.78 31.80 o -4 -12 1 647.86 619.35 75.01 o -3 -12 1 59.74 68.06 50.09 o -2 -12 1 3.45 10.88 44.40 o -1 -12 1 98.38 59.26 44.71 o 0 -12 1 411.43 448.84 56.18 o 1 -12 1 26.78 13.75 39.90 o 2 -12 1 147.70 116.46 42.56 o 3 -12 1 2864.96 2869.14 106.13 o 4 -12 1 1582.43 1599.78 82.82 o 5 -12 1 818.86 778.58 50.72 o 6 -12 1 221.16 208.04 34.69 o 7 -12 1 540.15 572.38 44.26 o 8 -12 1 0.26 -15.53 50.16 o -6 -11 1 125.13 134.40 55.32 o -5 -11 1 264.62 240.59 58.29 o -4 -11 1 222.76 304.34 55.22 o -3 -11 1 1.57 -1.08 41.86 o -2 -11 1 45.39 63.28 38.83 o -1 -11 1 100.97 97.49 42.37 o 0 -11 1 26.23 10.58 38.28 o 1 -11 1 235.14 223.35 43.12 o 2 -11 1 547.64 579.93 53.29 o 3 -11 1 11.36 23.12 33.98 o 4 -11 1 163.84 151.45 28.28 o 5 -11 1 26.05 9.97 25.80 o 6 -11 1 157.88 140.33 30.09 o 7 -11 1 3.60 13.69 22.47 o 8 -11 1 3.69 -10.85 29.32 o 9 -11 1 5.93 28.28 31.58 o 10 -11 1 186.68 265.38 56.30 o -7 -10 1 148.95 109.06 52.00 o -6 -10 1 1.59 18.63 42.50 o -5 -10 1 23.76 17.87 39.62 o -4 -10 1 45.77 33.37 37.99 o -3 -10 1 78.48 74.68 38.47 o -2 -10 1 8.47 9.63 34.86 o -1 -10 1 5.56 44.49 36.06 o 0 -10 1 82.33 60.74 36.31 o 1 -10 1 160.36 134.46 38.04 o 2 -10 1 99.01 93.01 35.29 o 3 -10 1 280.42 233.98 39.25 o 4 -10 1 1228.24 1243.13 73.12 o 5 -10 1 195.94 164.86 21.08 o 6 -10 1 45.71 27.94 19.83 o 7 -10 1 476.51 499.18 29.84 o 8 -10 1 533.79 589.17 58.46 o 9 -10 1 132.48 108.51 32.66 o 10 -10 1 115.12 173.46 38.74 o -8 -9 1 384.40 424.37 63.31 o -7 -9 1 106.25 169.65 48.71 o -6 -9 1 1459.78 1496.09 83.83 o -5 -9 1 375.17 362.71 36.62 o -4 -9 1 166.62 129.68 40.75 o -3 -9 1 2.67 -19.24 34.38 o -2 -9 1 2.61 -1.77 29.89 o -1 -9 1 854.81 849.29 56.22 o 0 -9 1 4995.98 4818.30 114.51 o 1 -9 1 2383.51 2388.69 91.09 o 2 -9 1 216.05 198.16 19.36 o 3 -9 1 653.02 603.87 31.12 o 4 -9 1 9.62 6.98 19.43 o 5 -9 1 7.83 6.97 16.79 o 6 -9 1 8.64 18.07 18.16 o 7 -9 1 10.60 15.04 24.55 o 8 -9 1 453.33 501.16 38.70 o 9 -9 1 1591.97 1696.66 61.83 o 10 -9 1 362.48 321.95 40.59 o -8 -8 1 186.46 241.99 51.22 o -7 -8 1 419.37 373.97 50.16 o -6 -8 1 3973.42 4190.42 126.70 o -5 -8 1 2592.99 2694.74 66.16 o -4 -8 1 537.67 489.38 33.30 o -3 -8 1 1083.21 974.65 58.26 o -2 -8 1 204.08 176.34 33.63 o -1 -8 1 238.65 224.39 33.13 o 0 -8 1 1643.50 1497.32 23.30 o 1 -8 1 1473.08 1474.89 86.27 o 2 -8 1 416.05 396.84 21.41 o 3 -8 1 9032.19 9032.57 202.68 o 4 -8 1 4461.96 4444.96 77.61 o 5 -8 1 284.61 318.43 21.77 o 6 -8 1 747.08 727.48 29.16 o 7 -8 1 116.70 106.94 25.43 o 8 -8 1 267.56 241.72 31.98 o 9 -8 1 436.79 415.69 37.82 o 10 -8 1 173.29 200.80 35.37 o -9 -7 1 120.55 141.74 56.16 o -8 -7 1 212.10 155.23 42.99 o -7 -7 1 36.38 31.21 26.40 o -6 -7 1 362.79 344.12 31.77 o -5 -7 1 1892.97 1971.20 53.86 o -4 -7 1 37.35 37.30 21.21 o -3 -7 1 53.12 34.51 19.28 o -2 -7 1 1123.64 1115.46 54.13 o -1 -7 1 942.74 976.53 16.16 o 0 -7 1 6.91 6.47 7.47 o 1 -7 1 507.62 487.84 19.46 o 2 -7 1 15.68 33.71 13.67 o 3 -7 1 3274.44 3193.20 122.13 o 4 -7 1 1809.20 1815.53 35.39 o 5 -7 1 483.40 517.16 23.39 o 6 -7 1 357.80 352.57 27.70 o 7 -7 1 71.89 64.40 33.63 o 8 -7 1 296.25 228.80 41.25 o 9 -7 1 23.68 36.45 26.71 o 10 -7 1 369.42 352.25 37.62 o 11 -7 1 455.97 380.69 63.36 o -10 -6 1 245.58 264.65 64.89 o -9 -6 1 136.39 134.59 51.04 o -8 -6 1 0.29 9.99 27.08 o -7 -6 1 11.15 11.92 20.08 o -6 -6 1 186.75 148.56 21.27 o -5 -6 1 58.47 64.34 21.11 o -4 -6 1 450.59 466.23 28.57 o -3 -6 1 788.50 763.77 31.41 o -2 -6 1 73.69 75.96 9.14 o -1 -6 1 757.77 819.40 24.99 o 0 -6 1 612.07 622.22 17.03 o 1 -6 1 75.98 73.33 14.85 o 2 -6 1 133.36 123.94 14.27 o 3 -6 1 819.18 770.12 26.83 o 4 -6 1 1164.24 1191.93 37.02 o 5 -6 1 3.22 -0.39 15.76 o 6 -6 1 63.88 44.68 10.38 o 7 -6 1 1102.42 1034.71 55.79 o 8 -6 1 135.93 197.25 38.76 o 9 -6 1 15.67 22.42 34.46 o 10 -6 1 142.71 170.97 38.72 o 11 -6 1 0.83 -4.75 33.88 o -10 -5 1 187.75 187.58 57.17 o -9 -5 1 402.65 407.51 63.18 o -8 -5 1 1045.83 1095.96 46.46 o -7 -5 1 1602.82 1607.35 50.58 o -6 -5 1 25.35 39.10 20.92 o -5 -5 1 1404.00 1355.37 41.86 o -4 -5 1 708.53 675.36 24.57 o -3 -5 1 57.94 61.71 15.99 o -2 -5 1 515.47 525.89 15.80 o -1 -5 1 550.83 475.89 15.07 o 0 -5 1 10.16 18.54 6.78 o 1 -5 1 709.07 605.81 20.88 o 2 -5 1 173.32 188.37 15.39 o 3 -5 1 4716.66 4642.58 60.54 o 4 -5 1 8197.88 8499.25 78.21 o 5 -5 1 485.49 466.53 16.69 o 6 -5 1 37.05 36.81 9.19 o 7 -5 1 817.47 818.60 49.22 o 8 -5 1 620.21 547.15 45.89 o 9 -5 1 1111.41 1120.05 64.73 o 10 -5 1 569.75 554.00 41.05 o 11 -5 1 89.06 125.63 55.06 o -11 -4 1 79.27 29.21 60.05 o -10 -4 1 620.20 671.23 71.73 o -9 -4 1 1671.64 1669.70 87.12 o -8 -4 1 1961.21 1994.26 55.30 o -7 -4 1 119.60 118.69 22.82 o -6 -4 1 3590.25 3543.43 62.71 o -5 -4 1 5330.78 5024.54 154.23 o -4 -4 1 454.51 426.43 22.97 o -3 -4 1 2063.62 1988.84 32.17 o -2 -4 1 687.92 747.99 21.06 o -1 -4 1 4647.67 4726.29 134.36 o 0 -4 1 11866.65 13584.30 331.21 o 1 -4 1 11671.48 12785.57 391.56 o 2 -4 1 1786.68 1665.77 29.79 o 3 -4 1 46136.28 52589.21 169.30 o 4 -4 1 41815.45 48672.63 244.81 o 5 -4 1 2329.87 2333.32 38.01 o 6 -4 1 1397.39 1422.33 51.12 o 7 -4 1 284.57 263.28 33.97 o 8 -4 1 2106.20 2177.78 75.48 o 9 -4 1 176.47 215.26 30.00 o 10 -4 1 335.67 325.12 36.30 o 11 -4 1 1133.11 1345.53 88.32 o -11 -3 1 9.25 -14.87 55.03 o -10 -3 1 118.78 128.87 48.68 o -9 -3 1 29.17 12.73 40.82 o -8 -3 1 364.92 340.41 40.06 o -7 -3 1 462.46 468.42 27.84 o -6 -3 1 7135.77 7277.42 179.64 o -5 -3 1 1828.13 1620.95 45.60 o -4 -3 1 2281.93 2321.80 46.03 o -3 -3 1 743.16 802.95 24.48 o -2 -3 1 1285.06 1453.56 33.10 o -1 -3 1 49.12 62.95 6.41 o 0 -3 1 1400.36 1427.07 39.08 o 1 -3 1 180.43 165.98 16.95 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