# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' NT3ORG_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 285.79 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7496 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.8049 _cell_length_b 8.2756 _cell_length_c 14.7928 _cell_angle_alpha 90.000 _cell_angle_beta 117.472 _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 3627.99 3741.51 37.58 o 3 0 0 52595.59 56284.13 397.97 o 4 0 0 1042.15 997.38 34.67 o 5 0 0 17720.75 18386.03 189.35 o 6 0 0 11079.98 10710.76 130.44 o 7 0 0 5685.19 5681.70 89.68 o 8 0 0 2185.79 2225.47 119.70 o 9 0 0 7677.07 7555.52 223.00 o 10 0 0 2176.36 2028.18 110.42 o 11 0 0 74.11 82.83 72.11 o 12 0 0 25.25 10.16 77.84 o 13 0 0 21.95 17.33 90.26 o 14 0 0 14.32 -39.39 125.12 o 15 0 0 6.40 -31.50 70.14 o 16 0 0 334.08 154.53 87.10 o 1 1 0 1457.52 1421.22 31.87 o 2 1 0 416.11 385.26 12.52 o 3 1 0 20432.15 20789.03 150.65 o 4 1 0 42.80 48.41 12.49 o 5 1 0 151.88 156.42 16.36 o 6 1 0 4243.82 4300.38 58.46 o 7 1 0 484.70 455.63 29.05 o 8 1 0 10.74 -2.31 26.89 o 9 1 0 104.50 78.32 33.97 o 10 1 0 65.94 52.73 40.26 o 11 1 0 45.93 64.91 39.85 o 12 1 0 36.61 72.49 41.33 o 13 1 0 309.54 268.16 53.21 o 14 1 0 7.81 13.78 43.39 o 15 1 0 16.59 50.01 51.04 o 16 1 0 0.08 58.46 56.30 o 0 2 0 5782.75 6168.53 87.44 o 1 2 0 8265.50 8477.89 79.55 o 2 2 0 7951.19 7947.33 65.33 o 3 2 0 1582.47 1622.45 28.17 o 4 2 0 2021.82 2094.85 65.61 o 5 2 0 75.64 72.46 12.76 o 6 2 0 1805.27 1697.11 40.61 o 7 2 0 5384.37 5360.09 77.12 o 8 2 0 1740.32 1716.30 65.95 o 9 2 0 5236.79 5119.43 80.39 o 10 2 0 2057.07 1905.53 68.46 o 11 2 0 270.64 241.24 42.26 o 12 2 0 52.31 4.71 36.50 o 13 2 0 13.91 -38.01 38.01 o 14 2 0 162.38 147.95 50.36 o 15 2 0 226.09 328.56 107.36 o 16 2 0 25.56 6.01 57.89 o 1 3 0 4169.25 4754.92 76.98 o 2 3 0 2871.31 2705.65 47.16 o 3 3 0 7924.60 7765.31 91.75 o 4 3 0 18298.72 18103.70 154.42 o 5 3 0 2124.52 2071.13 47.65 o 6 3 0 2207.62 2081.18 48.89 o 7 3 0 1976.51 1901.45 58.53 o 8 3 0 0.41 -9.72 26.37 o 9 3 0 1097.58 1130.66 53.62 o 10 3 0 653.66 648.25 52.16 o 11 3 0 556.93 523.54 63.23 o 12 3 0 789.47 933.26 118.60 o 13 3 0 762.47 788.06 92.12 o 14 3 0 80.73 71.95 60.64 o 15 3 0 2.75 22.52 101.82 o 0 4 0 495.87 916.15 69.02 o 1 4 0 1706.61 1874.66 176.84 o 2 4 0 1914.77 2003.07 65.13 o 3 4 0 96.88 55.73 22.38 o 4 4 0 484.93 456.28 33.22 o 5 4 0 76.14 68.92 24.83 o 6 4 0 477.89 486.21 33.17 o 7 4 0 50.18 57.69 24.69 o 8 4 0 1371.91 1299.23 55.23 o 9 4 0 485.35 448.63 43.07 o 10 4 0 105.15 72.95 34.40 o 11 4 0 7.52 -37.95 39.62 o 12 4 0 240.29 195.53 72.88 o 13 4 0 33.63 24.53 55.60 o 14 4 0 62.98 57.21 90.35 o 15 4 0 18.90 21.24 97.71 o 1 5 0 5739.05 5996.35 160.48 o 2 5 0 3907.77 3882.17 99.82 o 3 5 0 3022.20 2827.20 86.26 o 4 5 0 6955.76 6709.18 114.79 o 5 5 0 8128.86 7855.82 148.34 o 6 5 0 2352.98 2436.00 75.89 o 7 5 0 2.89 -25.12 28.33 o 8 5 0 249.09 257.60 42.50 o 9 5 0 216.41 245.58 38.90 o 10 5 0 306.50 278.32 44.27 o 11 5 0 946.12 999.92 64.58 o 12 5 0 96.56 164.08 95.23 o 13 5 0 85.11 81.27 88.63 o 14 5 0 272.94 310.78 116.55 o 0 6 0 55.86 65.08 63.63 o 1 6 0 579.50 671.53 119.12 o 2 6 0 1749.04 1525.71 92.39 o 3 6 0 41.22 35.96 33.58 o 4 6 0 0.44 -30.24 30.24 o 5 6 0 17.37 28.14 36.74 o 6 6 0 82.82 119.25 40.41 o 7 6 0 370.69 429.29 52.37 o 8 6 0 400.30 464.37 77.74 o 9 6 0 10.61 16.73 63.71 o 10 6 0 0.07 -17.36 57.12 o 11 6 0 126.35 191.68 71.98 o 12 6 0 4.38 25.09 81.18 o 13 6 0 0.09 -5.27 56.17 o 1 7 0 526.66 556.35 77.18 o 2 7 0 741.14 582.55 132.40 o 3 7 0 1923.67 1862.70 114.47 o 4 7 0 1849.42 1782.03 112.52 o 5 7 0 2786.56 2681.99 106.60 o 6 7 0 1743.02 1857.50 170.41 o 7 7 0 274.50 331.41 53.61 o 8 7 0 174.36 218.65 67.46 o 9 7 0 17.75 110.69 61.50 o 10 7 0 142.22 123.33 101.52 o 11 7 0 301.44 296.61 88.25 o 12 7 0 107.28 46.84 97.11 o 0 8 0 384.87 519.73 123.06 o 1 8 0 724.33 834.36 95.84 o 2 8 0 1863.01 1811.32 125.01 o 3 8 0 19.78 21.05 56.27 o 4 8 0 57.23 -11.82 51.94 o 5 8 0 1.25 3.66 57.37 o 6 8 0 27.89 44.86 43.47 o 7 8 0 220.64 211.21 160.78 o 8 8 0 377.54 590.95 96.33 o 9 8 0 146.84 227.43 79.67 o 10 8 0 19.79 4.71 66.87 o 11 8 0 69.36 29.79 79.08 o 1 9 0 54.98 55.83 113.13 o 2 9 0 486.05 375.97 85.26 o 3 9 0 304.35 226.61 78.19 o 4 9 0 315.43 441.23 90.07 o 5 9 0 30.82 -29.82 63.09 o 6 9 0 5.76 -53.20 61.25 o 7 9 0 140.90 -78.53 99.94 o 8 9 0 0.02 -11.30 105.59 o 9 9 0 109.93 106.50 111.24 o 0 10 0 925.21 769.03 167.42 o 1 10 0 487.29 535.13 105.30 o 2 10 0 3.84 24.38 114.80 o 3 10 0 149.06 166.10 86.06 o 4 10 0 19.71 4.17 73.76 o 5 10 0 264.39 252.60 94.97 o 6 10 0 154.02 212.98 138.05 o 1 11 0 18.42 29.35 84.39 o -16 1 1 0.26 -26.11 52.49 o -15 1 1 427.80 453.27 66.04 o -14 1 1 750.34 758.76 69.90 o -13 1 1 437.78 447.67 57.55 o -12 1 1 579.61 605.36 58.32 o -11 1 1 1697.16 1744.00 116.30 o -10 1 1 1081.79 1061.35 63.18 o -9 1 1 163.65 137.67 34.85 o -8 1 1 1797.59 1828.06 58.22 o -7 1 1 835.32 752.12 46.09 o -6 1 1 8097.51 8154.09 92.56 o -5 1 1 22153.42 21833.49 181.13 o -4 1 1 21969.96 22419.45 154.64 o -3 1 1 19273.03 19978.90 144.64 o -2 1 1 7521.94 7771.66 64.61 o -1 1 1 10451.51 10909.45 160.04 o 0 1 1 1984.95 1844.47 41.44 o 1 1 1 9265.58 9369.16 55.03 o 2 1 1 28713.01 29910.29 163.02 o 3 1 1 5855.15 5971.35 53.28 o 4 1 1 20912.94 21101.55 149.82 o 5 1 1 21365.50 21452.77 157.12 o 6 1 1 8116.17 8108.13 86.28 o 7 1 1 38.81 -2.14 20.23 o 8 1 1 157.09 168.44 26.96 o 9 1 1 53.40 -4.09 29.00 o 10 1 1 646.53 750.78 56.45 o 11 1 1 2141.58 2245.93 106.14 o 12 1 1 238.42 285.75 56.14 o 13 1 1 138.00 262.41 54.43 o 14 1 1 260.74 224.92 65.23 o 15 1 1 143.53 284.12 64.34 o -16 2 1 2.26 -28.75 50.57 o -15 2 1 7.56 -4.58 45.42 o -14 2 1 355.46 336.44 56.86 o -13 2 1 81.28 95.29 42.96 o -12 2 1 106.64 63.97 37.91 o -11 2 1 362.88 305.78 42.82 o -10 2 1 3.89 -7.67 29.06 o -9 2 1 622.55 682.48 41.20 o -8 2 1 2334.84 2299.08 57.16 o -7 2 1 4312.38 4152.56 64.77 o -6 2 1 705.26 731.28 24.44 o -5 2 1 222.65 226.96 19.80 o -4 2 1 210.47 154.96 18.65 o -3 2 1 712.24 686.54 23.32 o -2 2 1 6373.33 6125.90 53.31 o -1 2 1 7219.78 7027.23 57.61 o 0 2 1 634.67 694.15 20.45 o 1 2 1 244.55 210.41 14.44 o 2 2 1 20016.92 20360.49 129.72 o 3 2 1 78.96 84.50 13.28 o 4 2 1 197.51 184.93 13.83 o 5 2 1 658.40 658.71 26.07 o 6 2 1 173.58 177.13 21.11 o 7 2 1 2875.79 2842.14 59.91 o 8 2 1 3104.73 3287.81 68.43 o 9 2 1 2480.43 2509.82 61.83 o 10 2 1 125.51 106.71 34.92 o 11 2 1 293.17 384.43 46.06 o 12 2 1 205.17 207.08 43.41 o 13 2 1 0.55 8.70 42.42 o 14 2 1 216.11 222.88 55.26 o 15 2 1 118.85 152.63 57.10 o -16 3 1 18.25 -70.05 99.17 o -15 3 1 3.29 -13.76 56.89 o -14 3 1 18.20 37.95 59.13 o -13 3 1 493.60 487.08 74.35 o -12 3 1 1032.32 972.61 78.74 o -11 3 1 166.03 185.55 48.41 o -10 3 1 29.32 -8.89 41.59 o -9 3 1 1909.54 1931.41 65.00 o -8 3 1 82.86 31.94 27.86 o -7 3 1 5668.36 5768.52 94.34 o -6 3 1 2443.12 2379.46 52.99 o -5 3 1 6402.58 6407.47 86.07 o -4 3 1 7336.08 7806.15 92.71 o -3 3 1 11268.35 11578.30 148.30 o -2 3 1 3580.98 3897.77 56.84 o -1 3 1 231.12 271.60 21.15 o 0 3 1 319.33 421.42 31.90 o 1 3 1 1387.51 1482.38 34.86 o 2 3 1 223.64 202.87 19.42 o 3 3 1 14249.67 14341.97 127.92 o 4 3 1 3422.10 3471.51 48.26 o 5 3 1 27.70 1.47 22.71 o 6 3 1 3056.53 3104.19 67.38 o 7 3 1 792.98 801.86 42.11 o 8 3 1 1.52 -17.94 25.70 o 9 3 1 199.45 217.34 51.72 o 10 3 1 396.35 390.27 33.51 o 11 3 1 170.14 202.78 38.75 o 12 3 1 200.26 172.89 44.64 o 13 3 1 626.76 622.64 88.30 o 14 3 1 15.86 9.93 85.98 o 15 3 1 0.03 -20.55 100.97 o -15 4 1 238.02 404.38 126.14 o -14 4 1 29.53 -58.25 101.78 o -13 4 1 75.67 72.76 63.00 o -12 4 1 12.64 -2.90 48.62 o -11 4 1 474.91 443.61 71.34 o -10 4 1 1763.22 1777.79 75.35 o -9 4 1 3818.65 3901.54 90.85 o -8 4 1 2708.93 2648.41 64.30 o -7 4 1 2090.48 2061.11 56.92 o -6 4 1 3070.80 3059.29 63.92 o -5 4 1 2858.16 2616.42 69.00 o -4 4 1 3115.17 3309.06 72.00 o -3 4 1 2204.01 2162.24 67.89 o -2 4 1 6349.67 6186.04 114.51 o -1 4 1 6292.68 6181.08 93.62 o 0 4 1 33896.44 34979.27 387.47 o 1 4 1 6821.02 6919.12 114.47 o 2 4 1 2147.74 1878.50 82.79 o 3 4 1 1786.63 1823.19 55.23 o 4 4 1 82.36 136.66 27.10 o 5 4 1 1553.45 1484.05 53.27 o 6 4 1 3832.30 3718.23 85.96 o 7 4 1 2301.37 2235.17 95.69 o 8 4 1 855.56 908.15 48.39 o 9 4 1 1865.64 1780.32 99.21 o 10 4 1 530.21 495.91 56.18 o 11 4 1 24.01 -17.08 38.46 o 12 4 1 1.39 -0.17 78.19 o 13 4 1 4.26 -19.35 85.89 o 14 4 1 64.02 257.34 119.89 o -14 5 1 4.83 -2.91 94.89 o -13 5 1 58.58 -24.58 74.33 o -12 5 1 43.79 23.05 50.16 o -11 5 1 15.98 -35.51 66.50 o -10 5 1 1.79 -27.95 33.29 o -9 5 1 42.05 69.41 46.70 o -8 5 1 12.47 1.49 36.45 o -7 5 1 0.83 -39.03 48.64 o -6 5 1 10.92 1.35 28.21 o -5 5 1 434.65 468.09 42.02 o -4 5 1 10.01 49.63 27.15 o -3 5 1 21.02 9.39 47.75 o -2 5 1 83.34 52.02 27.56 o -1 5 1 167.97 116.42 45.86 o 0 5 1 322.40 288.56 49.53 o 1 5 1 247.61 301.84 33.12 o 2 5 1 559.78 587.29 40.24 o 3 5 1 184.45 204.96 39.88 o 4 5 1 661.75 633.86 44.61 o 5 5 1 2.11 31.93 30.40 o 6 5 1 233.10 229.88 36.77 o 7 5 1 59.76 57.91 51.68 o 8 5 1 159.88 143.29 31.95 o 9 5 1 190.55 137.34 35.41 o 10 5 1 86.74 95.16 47.52 o 11 5 1 20.91 3.37 57.07 o 12 5 1 11.92 -49.37 58.21 o 13 5 1 5.23 -48.13 79.13 o 14 5 1 0.01 -21.67 87.18 o -14 6 1 7.79 -83.41 83.41 o -13 6 1 55.08 7.00 57.36 o -12 6 1 1.06 -18.18 47.20 o -11 6 1 59.93 -32.76 67.57 o -10 6 1 1510.43 1412.70 86.14 o -9 6 1 2563.82 2502.33 137.04 o -8 6 1 720.71 778.24 62.27 o -7 6 1 1101.57 1047.62 67.77 o -6 6 1 1744.56 1534.83 76.42 o -5 6 1 952.85 922.59 63.14 o -4 6 1 1391.49 1601.06 76.24 o -3 6 1 4340.81 4349.01 117.10 o -2 6 1 356.07 430.68 74.12 o -1 6 1 7188.02 7077.27 195.04 o 0 6 1 11952.65 12381.17 268.46 o 1 6 1 5265.62 5376.26 169.12 o 2 6 1 1629.23 1510.79 115.10 o 3 6 1 166.53 99.22 49.63 o 4 6 1 823.30 838.93 62.51 o 5 6 1 398.63 424.54 51.41 o 6 6 1 3437.37 3297.85 107.41 o 7 6 1 1886.31 1883.91 118.14 o 8 6 1 385.39 364.98 73.00 o 9 6 1 1124.34 1150.58 107.24 o 10 6 1 968.33 755.28 96.89 o 11 6 1 46.67 -43.46 60.29 o 12 6 1 41.40 -57.79 64.66 o 13 6 1 10.46 114.93 103.45 o -13 7 1 265.01 410.38 135.56 o -12 7 1 125.87 -16.61 84.18 o -11 7 1 23.79 -55.45 55.45 o -10 7 1 2.66 -26.44 53.91 o -9 7 1 159.92 180.14 79.60 o -8 7 1 9.33 -31.04 49.64 o -7 7 1 1674.06 1863.93 92.77 o -6 7 1 340.06 414.01 54.53 o -5 7 1 6.26 54.49 39.04 o -4 7 1 2843.62 3153.27 110.47 o -3 7 1 59.24 86.76 53.85 o -2 7 1 307.26 280.79 67.31 o -1 7 1 523.11 477.75 74.82 o 0 7 1 2818.87 2675.17 133.37 o 1 7 1 70.25 122.96 56.22 o 2 7 1 59.33 100.21 55.03 o 3 7 1 3309.81 3543.26 149.89 o 4 7 1 860.51 891.84 87.61 o 5 7 1 7.59 68.53 40.99 o 6 7 1 122.21 79.00 44.16 o 7 7 1 232.25 335.81 83.75 o 8 7 1 69.07 171.45 63.92 o 9 7 1 434.59 294.06 79.52 o 10 7 1 87.52 -21.17 64.95 o 11 7 1 96.22 47.56 71.29 o 12 7 1 69.54 142.50 174.32 o -11 8 1 49.69 234.30 110.73 o -10 8 1 80.49 -89.22 147.34 o -9 8 1 470.12 366.36 89.98 o -8 8 1 1013.18 909.71 107.88 o -7 8 1 218.97 213.08 54.37 o -6 8 1 217.18 175.86 52.38 o -5 8 1 34.84 108.72 125.97 o -4 8 1 73.12 18.77 73.35 o -3 8 1 510.40 485.66 88.72 o -2 8 1 1201.00 1265.89 108.53 o -1 8 1 969.81 1121.94 130.85 o 0 8 1 1280.00 1139.87 122.42 o 1 8 1 561.07 587.08 86.36 o 2 8 1 130.51 223.13 74.50 o 3 8 1 513.29 524.26 84.99 o 4 8 1 7.43 21.48 67.65 o 5 8 1 107.95 58.66 63.27 o 6 8 1 7.98 -56.87 56.87 o 7 8 1 3.67 63.00 55.40 o 8 8 1 389.26 426.28 88.72 o 9 8 1 152.82 -39.25 63.43 o 10 8 1 12.04 1.26 67.24 o -9 9 1 1.05 -66.38 122.68 o -8 9 1 2.23 22.49 64.54 o -7 9 1 40.74 -86.84 98.14 o -6 9 1 184.93 205.13 81.12 o -5 9 1 467.08 529.86 92.40 o -4 9 1 736.34 845.20 182.62 o -3 9 1 475.72 507.08 92.81 o -2 9 1 491.71 594.13 263.25 o -1 9 1 214.11 150.63 67.93 o 0 9 1 16.69 152.14 69.61 o 1 9 1 168.23 211.97 79.74 o 2 9 1 487.17 457.57 90.13 o 3 9 1 923.19 1051.81 113.33 o 4 9 1 598.30 657.96 98.42 o 5 9 1 663.96 727.40 117.24 o 6 9 1 167.30 88.38 116.64 o 7 9 1 7.89 225.74 123.66 o 8 9 1 12.81 172.73 129.40 o -7 10 1 13.91 82.98 142.16 o -6 10 1 0.64 -77.16 119.46 o -5 10 1 13.28 25.56 78.63 o -4 10 1 75.10 72.81 81.97 o -3 10 1 74.74 41.17 77.84 o -2 10 1 28.21 13.52 110.73 o -1 10 1 1.93 19.36 72.49 o 0 10 1 2.59 13.70 74.20 o 1 10 1 140.62 97.94 79.76 o 2 10 1 28.74 -13.70 72.74 o 3 10 1 34.63 45.07 179.03 o 4 10 1 0.14 5.27 80.05 o 5 10 1 70.59 -47.36 111.50 o 6 10 1 14.32 79.99 123.15 o -1 11 1 14.16 -72.13 73.97 o 0 11 1 40.88 24.97 85.87 o -17 0 2 58.62 83.97 90.24 o -16 0 2 288.82 374.26 97.75 o -15 0 2 899.44 1182.26 224.41 o -14 0 2 34.71 8.16 64.47 o -13 0 2 838.80 858.60 95.80 o -12 0 2 220.08 179.18 67.78 o -11 0 2 2085.44 2009.30 114.88 o -10 0 2 6346.20 6137.68 122.32 o -9 0 2 17340.38 17164.95 232.21 o -8 0 2 10123.55 9844.16 134.41 o -7 0 2 31.79 54.94 22.71 o -6 0 2 6951.22 6440.98 94.02 o -5 0 2 26461.90 27991.76 378.57 o -4 0 2 81676.90 84033.38 1635.00 o -3 0 2 622.59 571.57 53.52 o -2 0 2 129.85 172.00 22.10 o -1 0 2 21176.25 4415.73 110.64 o 0 0 2 25546.83 25143.06 393.60 o 1 0 2 18568.54 19209.47 178.53 o 2 0 2 1211.09 1261.29 44.55 o 3 0 2 815.20 783.51 32.42 o 4 0 2 10411.95 10842.48 113.13 o 5 0 2 2525.62 2508.92 54.84 o 6 0 2 8829.74 8366.22 114.54 o 7 0 2 1924.10 1770.68 74.92 o 8 0 2 2788.09 2605.30 97.75 o 9 0 2 2386.11 2507.89 120.14 o 10 0 2 551.28 629.71 78.42 o 11 0 2 747.88 752.25 161.64 o 12 0 2 251.40 308.46 96.17 o 13 0 2 185.67 190.86 72.60 o 14 0 2 6.78 -31.07 67.61 o 15 0 2 40.18 -1.93 69.94 o -17 1 2 12.56 23.95 58.41 o -16 1 2 37.59 20.54 51.26 o -15 1 2 11.07 16.78 47.74 o -14 1 2 0.19 49.53 45.54 o -13 1 2 301.22 276.78 61.67 o -12 1 2 651.39 745.20 62.19 o -11 1 2 74.69 74.62 48.29 o -10 1 2 12.60 23.50 19.86 o -9 1 2 461.14 473.20 28.70 o -8 1 2 277.96 286.55 27.99 o -7 1 2 3531.17 3309.08 75.74 o -6 1 2 1165.05 1191.06 46.29 o -5 1 2 3626.83 3897.11 63.99 o -4 1 2 443.75 414.78 39.31 o -3 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