# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' tp1jg1 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 300.96 _exptl_crystal_F_000 1476.00 _reflns_d_resolution_high 0.7403 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 13.7177 _cell_length_b 11.5422 _cell_length_c 17.9460 _cell_angle_alpha 90.000 _cell_angle_beta 108.134 _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 4 0 0 6830.65 7179.63 116.38 o 6 0 0 806.99 1012.58 40.89 o 8 0 0 3095.83 3732.11 84.33 o 12 0 0 1.69 -80.67 145.52 o 14 0 0 1.72 14.02 194.37 o 16 0 0 95.50 -202.81 268.35 o 1 1 0 14745.76 13006.16 282.49 o 3 1 0 105.86 157.27 59.73 o 7 1 0 456.55 518.62 23.67 o 9 1 0 584.02 655.76 350.24 o 11 1 0 23.98 -16.63 55.83 o 13 1 0 56.72 108.18 130.51 o 15 1 0 38.03 21.81 169.31 o 0 2 0 21240.05 22096.08 620.98 o 2 2 0 3963.33 3446.36 45.13 o 4 2 0 192.34 293.65 29.37 o 6 2 0 858.44 1142.45 31.99 o 8 2 0 704.79 778.94 34.08 o 10 2 0 146.43 166.86 57.11 o 12 2 0 526.99 50.95 138.07 o 14 2 0 0.69 -37.51 183.21 o 16 2 0 194.73 -5.18 212.81 o 3 3 0 44498.50 46795.55 1417.14 o 5 3 0 953.30 1108.72 31.70 o 7 3 0 288.44 354.43 53.33 o 9 3 0 7.49 0.99 34.66 o 11 3 0 34.61 14.60 62.12 o 13 3 0 191.91 29.60 178.26 o 15 3 0 48.50 -206.76 206.76 o 0 4 0 2987.64 4163.25 133.42 o 2 4 0 7951.90 6834.22 191.17 o 4 4 0 4328.19 5246.78 98.87 o 6 4 0 2654.26 2748.84 76.66 o 8 4 0 132.32 141.33 49.03 o 10 4 0 0.16 -27.28 59.03 o 12 4 0 82.45 82.94 76.02 o 14 4 0 7.14 45.95 169.07 o 16 4 0 67.48 -375.72 375.72 o 1 5 0 366.49 536.12 25.01 o 5 5 0 393.98 475.81 26.17 o 7 5 0 0.11 8.03 24.37 o 9 5 0 792.57 1143.38 73.81 o 11 5 0 72.17 64.73 70.67 o 13 5 0 53.05 344.37 183.15 o 15 5 0 58.44 -31.81 264.86 o 0 6 0 64.59 82.59 31.23 o 2 6 0 1231.20 1049.57 38.15 o 4 6 0 2805.76 2682.83 56.36 o 6 6 0 1.48 2.27 21.81 o 8 6 0 960.82 1032.58 107.07 o 10 6 0 32.12 55.31 47.75 o 12 6 0 0.69 -13.32 80.44 o 14 6 0 9.77 19.66 103.76 o 3 7 0 3853.24 3425.08 101.61 o 5 7 0 728.88 876.01 41.82 o 7 7 0 116.76 136.62 43.74 o 9 7 0 1.49 -6.05 46.53 o 11 7 0 46.55 -1.63 81.54 o 13 7 0 93.25 71.19 100.91 o 15 7 0 0.19 -84.04 143.13 o 0 8 0 307.33 325.87 166.92 o 2 8 0 20.34 38.21 24.95 o 4 8 0 88.83 102.36 34.43 o 6 8 0 1039.64 1095.75 60.55 o 8 8 0 24.48 -3.02 48.97 o 10 8 0 2.08 -40.60 58.28 o 12 8 0 41.97 72.41 97.24 o 14 8 0 1.33 44.90 130.16 o 1 9 0 28.03 40.07 28.91 o 3 9 0 190.22 169.13 42.69 o 7 9 0 33.95 5.93 42.75 o 9 9 0 7.30 -10.00 61.48 o 11 9 0 0.62 -29.66 96.43 o 13 9 0 0.02 17.22 117.08 o 0 10 0 691.75 221.18 176.28 o 2 10 0 587.99 697.81 58.04 o 4 10 0 233.76 241.54 74.33 o 6 10 0 106.91 175.53 50.19 o 8 10 0 0.23 -17.74 65.72 o 10 10 0 14.24 6.69 77.35 o 12 10 0 15.53 25.30 115.04 o 1 11 0 3.15 -15.82 40.19 o 3 11 0 15.53 41.53 47.11 o 5 11 0 2.63 35.89 52.17 o 7 11 0 82.29 116.96 59.61 o 9 11 0 0.00 36.87 79.04 o 11 11 0 16.05 -26.70 122.66 o 0 12 0 0.18 42.05 61.42 o 2 12 0 17.95 2.62 49.49 o 4 12 0 3.39 3.08 55.83 o 6 12 0 18.11 -28.44 61.82 o 8 12 0 0.14 0.93 82.01 o 10 12 0 1.34 31.12 96.02 o 1 13 0 3.88 -1.51 48.68 o 3 13 0 0.08 21.23 68.05 o 5 13 0 91.99 50.83 68.92 o 7 13 0 0.31 -17.68 87.07 o 9 13 0 3.53 -27.63 149.47 o 0 14 0 31.66 75.49 78.46 o 2 14 0 4.79 -34.43 64.44 o 4 14 0 5.84 -27.57 80.26 o 6 14 0 15.49 10.18 79.27 o 1 15 0 23.29 -94.57 114.69 o 3 15 0 1.55 44.38 140.05 o -17 1 1 92.32 -249.97 424.98 o -15 1 1 67.61 -8.78 170.53 o -13 1 1 8.94 37.28 135.51 o -11 1 1 106.96 217.93 159.24 o -9 1 1 19.39 23.56 20.82 o -7 1 1 2212.84 2430.76 46.64 o -5 1 1 78.51 39.37 20.30 o -3 1 1 26.36 29.37 8.84 o -1 1 1 2301.44 2893.84 103.47 o 1 1 1 46.89 -8.78 8.78 o 5 1 1 11.57 14.71 13.84 o 7 1 1 2186.71 2945.25 86.83 o 9 1 1 163.55 91.54 34.20 o 11 1 1 32.17 23.73 61.01 o 13 1 1 36.73 114.58 132.26 o 15 1 1 373.72 32.05 181.75 o -16 2 1 10.36 42.63 219.91 o -14 2 1 17.31 44.49 183.55 o -12 2 1 117.67 66.42 124.23 o -10 2 1 6.86 35.42 48.97 o -8 2 1 3564.06 5083.18 159.71 o -6 2 1 413.01 334.13 71.48 o -4 2 1 202.66 144.47 30.07 o 0 2 1 1390.13 1469.37 54.38 o 2 2 1 90574.96 90807.02 2698.24 o 4 2 1 11337.38 10967.98 123.77 o 6 2 1 3251.71 4349.77 89.92 o 8 2 1 544.36 653.26 146.97 o 10 2 1 186.98 235.26 112.37 o 12 2 1 4.25 9.65 71.07 o 14 2 1 5.53 11.57 173.84 o 16 2 1 5.47 -208.27 209.15 o -15 3 1 7.22 48.80 209.09 o -13 3 1 99.25 -52.46 147.61 o -11 3 1 16.74 37.28 61.82 o -9 3 1 119.67 91.66 36.64 o -7 3 1 372.68 360.07 56.07 o -5 3 1 102.84 82.65 15.70 o -3 3 1 8934.60 7971.43 94.98 o -1 3 1 2448.58 2819.39 42.92 o 1 3 1 2790.70 2323.57 37.75 o 3 3 1 15560.01 15880.69 174.54 o 5 3 1 184.59 221.18 32.98 o 7 3 1 739.47 769.58 34.90 o 9 3 1 499.94 -11.57 100.44 o 11 3 1 334.12 62.81 121.79 o 13 3 1 6.91 -46.59 81.77 o 15 3 1 19.65 -178.26 202.98 o -16 4 1 20.27 -231.65 231.65 o -14 4 1 91.82 83.34 215.37 o -12 4 1 46.56 -8.61 91.20 o -8 4 1 1008.88 969.48 49.49 o -6 4 1 1846.61 2100.53 45.02 o -4 4 1 4197.46 4264.39 63.51 o 0 4 1 367.39 361.29 18.67 o 4 4 1 25285.34 25730.02 246.60 o 6 4 1 418.18 400.32 25.36 o 10 4 1 533.71 15.47 116.61 o 12 4 1 24.69 156.16 79.74 o 14 4 1 59.26 48.74 184.66 o -15 5 1 1.11 100.79 218.28 o -13 5 1 145.46 201.35 111.03 o -11 5 1 195.11 239.56 117.02 o -9 5 1 498.24 479.19 54.85 o -7 5 1 354.51 352.74 96.20 o -5 5 1 2622.66 2258.43 77.94 o -3 5 1 457.36 545.66 25.82 o -1 5 1 1183.20 984.14 33.73 o 1 5 1 52.56 118.94 28.79 o 3 5 1 8236.32 10138.73 358.21 o 5 5 1 3828.02 4846.70 77.24 o 7 5 1 151.26 162.27 35.30 o 9 5 1 48.94 125.57 43.21 o 11 5 1 42.55 7.15 73.11 o 13 5 1 20.02 50.19 89.86 o 15 5 1 42.69 -136.56 276.20 o -14 6 1 37.27 133.54 129.12 o -12 6 1 68.90 80.32 81.37 o -10 6 1 6.38 27.45 48.85 o -8 6 1 77.21 101.08 36.00 o -6 6 1 36.69 36.58 25.30 o -4 6 1 258.50 173.73 38.21 o -2 6 1 2.00 3.72 20.18 o 0 6 1 539.21 532.87 32.86 o 2 6 1 38.36 43.68 23.67 o 4 6 1 199.40 139.41 22.10 o 6 6 1 2201.23 2192.83 55.66 o 8 6 1 507.84 567.59 322.79 o 10 6 1 100.65 108.59 70.26 o 12 6 1 15.27 35.71 84.80 o 14 6 1 1.56 56.59 103.41 o -15 7 1 7.74 244.80 355.83 o -13 7 1 40.45 17.27 95.21 o -11 7 1 418.74 430.56 203.68 o -9 7 1 294.95 230.84 92.88 o -7 7 1 8.89 4.83 31.41 o -5 7 1 641.09 565.03 40.60 o -3 7 1 1037.16 1188.69 44.03 o -1 7 1 4472.69 6223.88 95.33 o 1 7 1 1314.21 1104.47 43.62 o 3 7 1 54.92 66.19 23.67 o 5 7 1 2443.34 2882.21 65.78 o 7 7 1 803.97 880.73 53.62 o 9 7 1 24.98 51.88 48.85 o 11 7 1 36.34 50.08 83.05 o 13 7 1 0.07 -16.52 99.98 o 15 7 1 6.39 -51.82 150.98 o -14 8 1 4.16 63.92 119.81 o -12 8 1 1.57 10.24 94.39 o -10 8 1 113.21 112.25 62.00 o -8 8 1 262.56 221.71 68.86 o -6 8 1 86.81 85.32 36.18 o -4 8 1 3252.87 3485.45 73.05 o -2 8 1 205.48 191.17 46.47 o 0 8 1 1354.99 1539.86 52.98 o 2 8 1 223.90 278.76 63.98 o 4 8 1 629.76 593.06 70.55 o 6 8 1 136.99 150.69 40.25 o 8 8 1 28.88 4.54 50.66 o 10 8 1 148.61 66.77 89.63 o 12 8 1 4.77 185.53 105.15 o 14 8 1 1.65 -19.48 132.20 o -13 9 1 0.49 -21.40 113.70 o -11 9 1 59.35 11.34 94.28 o -9 9 1 34.40 55.43 62.64 o -7 9 1 113.94 99.75 45.42 o -5 9 1 21.04 -10.06 35.65 o -3 9 1 8.12 10.76 28.21 o -1 9 1 381.48 492.91 169.89 o 1 9 1 2286.01 1868.06 71.60 o 3 9 1 78.01 61.18 31.29 o 5 9 1 564.01 486.86 75.73 o 7 9 1 3.62 -20.07 53.33 o 9 9 1 31.56 14.54 62.52 o 11 9 1 25.47 27.98 97.88 o 13 9 1 21.82 -40.60 117.48 o -12 10 1 47.20 49.32 112.37 o -10 10 1 8.51 40.77 74.79 o -8 10 1 6.60 25.30 65.43 o -6 10 1 3.50 -17.80 45.07 o -4 10 1 134.17 -1.98 109.52 o -2 10 1 257.31 291.21 55.37 o 0 10 1 111.92 147.55 42.63 o 2 10 1 135.66 226.13 46.12 o 4 10 1 9.93 29.14 41.70 o 6 10 1 262.64 245.67 74.15 o 8 10 1 112.64 74.45 71.01 o 10 10 1 17.92 -30.94 104.63 o 12 10 1 112.95 107.02 122.14 o -11 11 1 185.43 113.01 91.60 o -9 11 1 0.76 -21.05 78.63 o -7 11 1 10.98 18.67 57.11 o -5 11 1 14.80 3.72 51.30 o -3 11 1 280.50 469.30 103.87 o -1 11 1 7.98 18.03 38.10 o 1 11 1 176.04 225.14 47.23 o 3 11 1 11.13 4.25 40.89 o 5 11 1 168.84 144.30 59.96 o 7 11 1 247.34 164.01 74.68 o 9 11 1 0.19 -25.36 82.47 o 11 11 1 63.49 69.62 129.12 o -10 12 1 160.63 171.57 116.73 o -8 12 1 39.50 -4.94 83.00 o -6 12 1 22.12 -24.08 61.30 o -4 12 1 67.10 49.90 55.89 o -2 12 1 191.12 150.17 55.49 o 0 12 1 0.20 21.75 43.50 o 2 12 1 0.53 23.32 44.78 o 4 12 1 327.75 262.42 94.28 o 6 12 1 29.80 11.46 63.16 o 8 12 1 6.18 -47.40 82.06 o 10 12 1 11.08 16.75 128.19 o -9 13 1 0.00 -34.08 149.88 o -7 13 1 8.31 2.73 74.04 o -5 13 1 38.52 78.46 67.70 o -3 13 1 12.12 24.08 60.43 o -1 13 1 123.45 49.26 56.30 o 1 13 1 10.82 -0.17 50.95 o 3 13 1 22.00 3.78 61.88 o 5 13 1 38.82 23.96 67.23 o 7 13 1 12.36 -2.56 87.47 o 9 13 1 146.83 188.38 152.26 o -6 14 1 0.01 -34.61 82.65 o -4 14 1 8.98 -3.95 73.46 o -2 14 1 0.27 -28.27 63.57 o 0 14 1 22.71 7.79 60.66 o 2 14 1 72.76 65.31 69.44 o 4 14 1 62.42 56.12 73.40 o 6 14 1 0.19 -69.85 121.50 o -3 15 1 34.14 -24.08 153.20 o -1 15 1 9.79 -63.86 121.79 o 1 15 1 13.86 -43.91 258.35 o 3 15 1 3.02 36.76 211.12 o -16 0 2 11.94 -269.17 269.17 o -14 0 2 2.26 -111.84 200.01 o -12 0 2 628.74 207.58 168.67 o -6 0 2 58971.79 63112.86 4514.31 o -4 0 2 31173.33 32828.98 478.84 o -2 0 2 28719.97 28237.61 567.53 o 0 0 2 444.78 590.16 26.11 o 6 0 2 12.84 35.36 30.77 o 12 0 2 146.17 79.45 161.80 o 14 0 2 25.78 65.78 214.85 o 16 0 2 0.01 -80.32 321.28 o -17 1 2 3.50 -236.77 236.77 o -15 1 2 60.59 30.30 176.92 o -13 1 2 0.09 -68.80 138.89 o -11 1 2 142.61 17.97 101.02 o -9 1 2 1040.59 1431.80 42.69 o -7 1 2 230.18 255.27 36.82 o -1 1 2 95.14 12.10 6.98 o 1 1 2 4590.77 5163.67 89.68 o 3 1 2 228.58 -10.18 42.52 o 5 1 2 35.60 26.75 17.62 o 11 1 2 60.40 95.79 110.39 o 13 1 2 148.06 55.25 139.12 o 15 1 2 6.36 -138.89 188.61 o -16 2 2 36.87 167.10 232.06 o -14 2 2 7.79 27.34 180.59 o -12 2 2 0.70 -8.90 122.43 o -10 2 2 167.12 214.09 73.86 o -8 2 2 188.40 194.37 32.51 o -6 2 2 664.28 762.78 61.30 o -4 2 2 14.90 24.43 17.10 o 0 2 2 909.34 658.09 18.50 o 2 2 2 45529.29 45508.80 816.05 o 4 2 2 1516.46 1814.96 33.91 o 8 2 2 239.63 212.64 95.33 o 10 2 2 548.92 60.37 119.87 o 12 2 2 129.66 98.64 92.13 o 14 2 2 75.31 26.00 172.56 o 16 2 2 0.99 -302.20 369.55 o -17 3 2 2.51 -387.93 387.93 o -15 3 2 0.34 -76.42 202.92 o -13 3 2 222.84 214.96 209.84 o -11 3 2 168.91 185.71 71.71 o -5 3 2 0.25 3.49 25.71 o -3 3 2 28759.28 27200.43 287.26 o -1 3 2 7400.61 7886.29 225.14 o 1 3 2 275.76 297.20 19.77 o 3 3 2 2394.19 1884.29 37.46 o 5 3 2 724.49 765.86 30.19 o 9 3 2 369.43 580.44 188.91 o 11 3 2 44.46 89.28 148.19 o 13 3 2 16.88 15.99 86.72 o 15 3 2 7.76 -180.65 197.11 o -16 4 2 1.51 -177.56 212.87 o -14 4 2 37.21 -101.90 162.85 o -12 4 2 253.11 -5.70 132.90 o -10 4 2 100.67 86.19 90.50 o -8 4 2 369.24 320.64 60.20 o -6 4 2 3185.70 3139.63 67.06 o -4 4 2 2313.16 2146.18 41.76 o -2 4 2 188.72 330.47 24.66 o 0 4 2 24463.51 23592.79 254.45 o 2 4 2 2197.53 2045.57 62.23 o 4 4 2 453.15 301.04 45.42 o 6 4 2 3718.28 3749.26 64.27 o 8 4 2 280.20 359.26 57.64 o 10 4 2 1091.64 69.09 215.14 o 12 4 2 9.30 72.64 78.34 o 14 4 2 30.85 -154.24 203.39 o -15 5 2 8.97 16.87 196.29 o -13 5 2 3.26 8.67 83.63 o -11 5 2 17.52 17.91 50.48 o -9 5 2 53.91 74.85 38.97 o -7 5 2 116.77 115.16 41.88 o -5 5 2 320.34 345.94 50.72 o -3 5 2 6.53 -2.09 16.11 o 1 5 2 842.01 491.57 33.27 o 3 5 2 5833.09 5638.09 82.01 o 7 5 2 344.64 534.55 52.69 o 9 5 2 426.35 499.19 294.12 o 11 5 2 0.12 -59.27 79.16 o 13 5 2 12.95 134.35 100.39 o 15 5 2 3.35 -307.61 307.61 o -14 6 2 17.11 36.23 106.38 o -12 6 2 136.31 210.37 154.88 o -10 6 2 225.45 199.14 51.88 o -8 6 2 639.67 922.49 51.36 o -6 6 2 865.53 1147.10 52.98 o -4 6 2 19.37 14.19 18.79 o -2 6 2 28427.65 30844.25 336.17 o 0 6 2 1892.10 1226.32 53.28 o 2 6 2 0.73 -12.62 17.86 o 4 6 2 163.04 383.92 62.87 o 6 6 2 479.84 565.73 34.31 o 8 6 2 398.70 64.21 101.72 o 10 6 2 71.00 124.99 91.84 o 12 6 2 130.19 141.45 92.13 o 14 6 2 53.80 182.33 108.35 o -15 7 2 4.67 69.73 370.83 o -13 7 2 36.47 79.21 98.35 o -11 7 2 70.68 96.31 61.48 o -9 7 2 738.37 1069.75 102.30 o -5 7 2 713.90 780.75 70.43 o -3 7 2 673.35 622.96 156.28 o -1 7 2 1529.99 1056.60 73.69 o 1 7 2 636.39 820.24 55.37 o 3 7 2 344.57 303.07 59.50 o 5 7 2 789.71 952.67 50.13 o 7 7 2 10.41 22.28 41.35 o 9 7 2 174.66 116.09 85.61 o 11 7 2 36.95 63.57 86.78 o 13 7 2 16.56 12.16 104.17 o 15 7 2 0.03 -62.76 158.60 o -14 8 2 4.78 12.45 114.23 o -12 8 2 25.85 99.16 95.96 o -10 8 2 0.32 16.69 59.15 o -8 8 2 122.39 126.38 43.16 o -6 8 2 267.31 259.28 81.08 o -4 8 2 27.41 59.15 27.51 o -2 8 2 1802.01 1969.09 57.06 o 0 8 2 209.73 187.51 44.55 o 2 8 2 269.75 279.69 58.34 o 4 8 2 362.04 372.93 96.95 o 6 8 2 29.83 31.81 36.23 o 8 8 2 193.04 155.64 79.16 o 10 8 2 43.86 27.98 88.46 o 12 8 2 17.51 21.05 105.21 o 14 8 2 154.66 166.75 157.44 o -13 9 2 20.36 -8.03 108.99 o -11 9 2 247.58 267.07 121.50 o -9 9 2 47.72 28.09 59.91 o -7 9 2 407.02 295.22 78.28 o -5 9 2 100.25 124.99 49.20 o -3 9 2 140.57 66.83 30.94 o -1 9 2 538.64 671.64 42.92 o 1 9 2 1532.70 1776.17 156.28 o 3 9 2 42.26 63.34 31.70 o 5 9 2 79.81 9.65 38.33 o 7 9 2 64.74 59.91 59.32 o 9 9 2 46.47 55.37 65.49 o 11 9 2 70.70 34.20 104.81 o 13 9 2 17.99 15.99 157.03 o -12 10 2 31.23 -8.14 109.92 o -10 10 2 214.08 274.46 121.56 o -8 10 2 8.45 21.52 53.10 o -6 10 2 0.17 -22.45 45.07 o -4 10 2 1085.13 1337.40 73.63 o -2 10 2 259.85 270.74 58.04 o 0 10 2 30.08 21.40 33.15 o 2 10 2 17.79 13.32 33.91 o 4 10 2 22.99 23.85 38.04 o 6 10 2 136.03 163.20 52.52 o 8 10 2 0.41 -17.33 69.97 o 10 10 2 1.48 -47.28 107.25 o 12 10 2 4.04 -31.81 141.33 o -11 11 2 0.18 -38.97 89.68 o -9 11 2 5.17 -28.50 78.17 o -7 11 2 12.80 9.48 57.23 o -5 11 2 42.13 58.68 50.48 o -3 11 2 362.09 318.78 91.43 o -1 11 2 4.05 10.76 42.69 o 1 11 2 224.95 408.75 83.98 o 3 11 2 156.20 162.15 44.61 o 5 11 2 1.18 -39.90 52.11 o 7 11 2 38.63 89.33 74.62 o 9 11 2 4.81 12.80 83.98 o 11 11 2 12.87 201.99 150.64 o -10 12 2 0.92 31.52 98.12 o -8 12 2 36.21 -1.69 69.39 o 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