# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' JD0011 (2,6-Lutidine) in Fdd2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 110.29 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7725 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/4, y+1/4, z+1/4' 'x+1/4, -y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+1/4, -y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+3/4, -y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' _cell_length_a 13.7820 _cell_length_b 14.8050 _cell_length_c 6.3170 _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 5 -7 129.11 152.59 10.57 o 5 5 -7 58.61 66.63 8.12 o 1 7 -7 149.47 174.37 11.34 o 3 7 -7 183.60 203.11 13.66 o 5 7 -7 66.71 63.15 8.12 o 1 9 -7 80.26 70.11 7.73 o 3 9 -7 44.93 46.65 5.80 o 2 4 -6 25.03 29.13 4.90 o 4 4 -6 11.38 11.08 4.38 o 0 6 -6 46.70 42.01 5.16 o 2 6 -6 1.46 0.39 2.96 o 6 6 -6 3.40 6.32 3.61 o 2 8 -6 12.15 10.05 4.64 o 4 8 -6 7.06 8.89 4.64 o 6 8 -6 3.97 5.54 5.16 o 8 8 -6 1.69 4.38 5.16 o 0 10 -6 6.33 9.67 4.38 o 2 10 -6 12.83 16.11 4.90 o 4 10 -6 18.67 19.98 5.54 o 6 10 -6 67.13 64.05 8.76 o 2 12 -6 326.26 373.11 27.84 o 4 12 -6 9.54 16.88 10.18 o 13 1 -5 32.87 35.70 6.96 o 11 3 -5 144.92 137.26 10.18 o 13 3 -5 265.98 257.76 18.82 o 13 5 -5 171.65 138.42 12.11 o 1 7 -5 1314.63 1392.55 47.69 o 7 7 -5 372.29 367.44 17.53 o 9 7 -5 427.29 486.26 20.62 o 11 7 -5 96.98 94.98 9.67 o 1 9 -5 141.48 159.68 8.12 o 7 9 -5 246.55 268.46 13.40 o 9 9 -5 167.08 157.49 11.60 o 11 9 -5 113.45 97.82 9.92 o 1 11 -5 8.77 11.73 3.87 o 9 11 -5 27.08 33.38 6.70 o 1 13 -5 62.33 67.66 6.70 o 14 2 -4 62.72 62.38 4.64 o 14 6 -4 29.41 23.97 4.38 o 6 10 -4 27.22 37.25 4.90 o 8 10 -4 108.93 97.43 7.60 o 8 12 -4 20.27 18.17 5.28 o 10 12 -4 12.47 5.54 5.41 o 11 5 -3 110.73 105.94 6.70 o 13 5 -3 15.59 15.85 3.61 o 15 5 -3 34.98 37.50 4.25 o 9 7 -3 17.97 14.56 4.00 o 15 7 -3 3.59 5.54 6.83 o 9 9 -3 87.68 83.39 5.93 o 5 11 -3 315.76 290.11 16.37 o 1 13 -3 287.40 250.41 10.57 o 5 15 -3 9.64 8.63 4.00 o 12 4 -2 104.71 97.82 6.06 o 14 4 -2 281.24 247.45 13.92 o 14 6 -2 1.03 -2.19 3.87 o 12 8 -2 80.74 78.23 5.80 o 0 10 -2 21.12 28.48 2.71 o 8 10 -2 213.53 194.22 11.34 o 0 14 -2 83.68 63.02 5.41 o 2 18 -2 4.60 21.39 5.54 o 4 18 -2 130.92 135.07 14.82 o 11 3 -1 664.55 699.82 29.00 o 1 7 -1 1382.12 1591.28 58.51 o 11 7 -1 149.82 144.35 7.86 o 13 7 -1 0.64 0.52 6.32 o 1 9 -1 488.74 440.90 15.47 o 1 11 -1 214.32 218.71 9.02 o 8 0 0 6515.46 8008.85 268.07 o 12 0 0 590.20 621.20 28.22 o 4 2 0 8761.79 7996.48 289.59 o 6 2 0 8447.71 8138.50 269.87 o 8 2 0 3855.93 4110.49 150.53 o 10 2 0 2083.11 2137.34 79.13 o 12 2 0 1135.39 1293.31 50.01 o 14 2 0 445.71 432.78 22.30 o 16 2 0 267.68 256.08 16.24 o 0 4 0 763.72 671.85 23.07 o 2 4 0 11.14 17.53 2.32 o 4 4 0 0.60 1.42 1.29 o 6 4 0 176.19 192.55 8.76 o 8 4 0 473.53 415.64 16.88 o 10 4 0 483.25 486.91 25.52 o 12 4 0 414.61 414.09 21.01 o 14 4 0 390.14 373.24 19.20 o 2 6 0 357.75 312.92 12.11 o 4 6 0 34.02 25.65 2.96 o 6 6 0 9.52 11.73 1.93 o 8 6 0 2.00 -0.13 3.22 o 10 6 0 31.19 25.90 1.55 o 12 6 0 20.73 14.43 3.48 o 14 6 0 0.28 1.16 3.87 o 16 6 0 24.70 26.03 5.93 o 0 8 0 297.90 267.43 10.31 o 2 8 0 24.17 29.51 2.84 o 4 8 0 100.67 89.31 5.03 o 6 8 0 15.39 7.73 2.84 o 8 8 0 0.03 -3.35 3.35 o 14 8 0 125.30 111.09 10.31 o 16 8 0 76.42 80.81 10.18 o 2 10 0 340.49 317.69 13.66 o 4 10 0 471.82 429.81 17.27 o 6 10 0 508.04 578.41 177.08 o 8 10 0 872.21 808.85 28.61 o 10 10 0 464.01 496.70 24.74 o 12 10 0 567.23 555.60 28.22 o 14 10 0 202.03 196.41 14.69 o 0 12 0 4569.76 4252.90 157.23 o 2 12 0 58.48 137.13 9.79 o 4 12 0 3148.23 3143.64 119.47 o 6 12 0 199.83 250.16 14.69 o 8 12 0 991.15 990.18 37.25 o 10 12 0 105.16 105.68 8.25 o 12 12 0 141.96 142.03 11.86 o 2 14 0 1366.19 1350.53 51.81 o 4 14 0 177.21 292.17 18.56 o 6 14 0 681.72 725.72 29.77 o 8 14 0 264.70 298.36 14.82 o 10 14 0 224.27 220.00 14.95 o 12 14 0 113.25 107.87 10.95 o 0 16 0 5.94 0.00 5.54 o 2 16 0 10.77 27.32 5.54 o 4 16 0 26.65 31.45 4.51 o 6 16 0 53.66 57.61 5.80 o 8 16 0 82.79 63.67 9.15 o 2 18 0 0.01 -4.77 4.77 o 4 18 0 0.24 3.87 4.77 o 6 18 0 0.01 -0.64 7.73 o 1 1 1 7574.36 5680.76 235.59 o 3 1 1 9628.60 8860.49 302.22 o 5 1 1 1491.45 1592.31 56.71 o 7 1 1 2398.71 2522.69 88.15 o 9 1 1 258.99 302.74 13.40 o 11 1 1 414.18 423.11 87.90 o 13 1 1 46.64 54.13 6.19 o 15 1 1 68.87 69.08 6.44 o 17 1 1 12.88 0.90 7.86 o 1 3 1 3601.10 3321.23 85.19 o 3 3 1 367.80 318.85 11.34 o 5 3 1 1069.78 1131.95 40.73 o 7 3 1 660.37 634.60 23.84 o 9 3 1 252.46 319.24 14.43 o 13 3 1 75.28 62.25 5.41 o 15 3 1 299.34 330.06 18.30 o 1 5 1 1745.49 1805.73 42.01 o 3 5 1 2403.54 2600.67 98.85 o 5 5 1 498.01 518.74 19.98 o 7 5 1 1022.41 1073.18 46.91 o 9 5 1 130.17 142.93 7.22 o 11 5 1 196.63 188.29 11.47 o 13 5 1 60.86 55.55 6.57 o 15 5 1 55.67 44.85 6.32 o 17 5 1 25.67 10.18 8.12 o 3 7 1 1626.47 1837.44 64.70 o 5 7 1 229.69 303.38 12.11 o 7 7 1 577.47 616.82 25.39 o 9 7 1 16.22 323.62 124.63 o 3 9 1 26.31 24.74 3.48 o 5 9 1 434.03 395.66 16.75 o 7 9 1 118.13 109.55 6.83 o 9 9 1 92.48 96.79 4.12 o 11 9 1 267.04 231.47 13.92 o 13 9 1 25.09 39.18 6.96 o 15 9 1 176.01 194.74 14.56 o 3 11 1 546.63 503.79 24.36 o 5 11 1 126.24 134.42 7.86 o 7 11 1 484.36 483.04 23.46 o 9 11 1 154.06 153.88 8.89 o 11 11 1 180.43 170.51 10.70 o 13 11 1 81.19 75.52 9.79 o 1 13 1 441.18 437.55 15.98 o 3 13 1 387.45 408.29 18.30 o 5 13 1 218.10 240.75 12.76 o 7 13 1 184.63 192.16 12.24 o 9 13 1 49.06 49.88 7.35 o 11 13 1 49.10 38.66 8.25 o 1 15 1 88.85 88.02 7.48 o 3 15 1 17.71 27.58 5.67 o 5 15 1 115.38 122.31 8.76 o 7 15 1 33.49 43.56 7.35 o 9 15 1 46.69 41.11 6.44 o 1 17 1 6.32 18.69 6.44 o 3 17 1 34.75 27.45 5.16 o 5 17 1 29.27 32.61 5.16 o 7 17 1 41.73 43.43 7.99 o 2 0 2 12163.92 11440.66 285.98 o 6 0 2 1869.41 1874.81 63.02 o 10 0 2 126.87 142.54 4.77 o 14 0 2 15.16 3.87 5.80 o 0 2 2 352.74 281.47 9.92 o 2 2 2 293.14 351.84 9.15 o 4 2 2 708.77 675.20 26.55 o 6 2 2 461.76 454.69 17.53 o 8 2 2 666.25 655.35 26.16 o 10 2 2 68.69 72.56 5.03 o 12 2 2 342.99 345.53 15.08 o 14 2 2 4.01 3.87 3.87 o 16 2 2 134.64 130.94 12.24 o 2 4 2 1077.78 1148.96 30.80 o 4 4 2 583.47 666.57 23.20 o 6 4 2 983.61 1064.93 43.95 o 8 4 2 402.27 418.09 16.88 o 10 4 2 699.98 693.76 29.90 o 0 6 2 9161.20 9953.90 347.98 o 2 6 2 82.22 103.23 3.35 o 4 6 2 4590.29 4682.59 170.12 o 6 6 2 105.49 122.82 6.19 o 8 6 2 779.56 854.34 33.77 o 10 6 2 15.47 16.11 3.09 o 12 6 2 72.68 74.88 7.09 o 16 6 2 10.92 24.10 8.76 o 2 8 2 838.06 1005.13 25.65 o 4 8 2 381.20 384.45 16.88 o 6 8 2 536.20 597.23 22.04 o 8 8 2 369.51 358.03 109.03 o 10 8 2 251.32 228.12 7.86 o 14 8 2 108.11 115.61 10.70 o 2 10 2 7.65 7.35 1.55 o 4 10 2 66.37 62.25 5.16 o 6 10 2 31.17 280.83 106.07 o 10 10 2 18.81 13.92 5.80 o 12 10 2 210.15 211.36 12.63 o 14 10 2 7.46 23.84 8.25 o 2 12 2 504.90 449.40 15.72 o 4 12 2 31.37 37.38 5.28 o 6 12 2 202.08 162.13 9.79 o 8 12 2 25.73 11.21 5.80 o 10 12 2 33.07 31.58 5.16 o 12 12 2 7.22 16.50 7.99 o 2 14 2 14.37 13.27 5.28 o 4 14 2 56.88 59.16 5.93 o 6 14 2 52.73 66.63 7.35 o 8 14 2 26.14 20.49 6.70 o 10 14 2 18.64 25.39 6.19 o 2 16 2 10.19 8.63 5.80 o 4 16 2 7.41 15.59 4.12 o 6 16 2 38.64 55.42 6.83 o 8 16 2 18.08 24.10 7.09 o 0 18 2 182.19 219.74 16.50 o 1 1 3 2724.99 3029.32 98.59 o 3 1 3 1682.79 1543.34 57.61 o 5 1 3 1913.94 2139.79 74.75 o 7 1 3 357.89 347.33 13.79 o 9 1 3 693.89 756.14 29.90 o 11 1 3 57.85 54.13 3.87 o 13 1 3 133.13 152.21 9.02 o 15 1 3 22.14 19.85 5.28 o 1 3 3 495.67 505.21 18.30 o 3 3 3 622.24 592.85 17.40 o 5 3 3 90.01 98.59 4.51 o 7 3 3 270.79 305.96 13.40 o 9 3 3 291.94 282.89 13.92 o 11 3 3 59.72 60.57 4.90 o 13 3 3 259.97 284.57 15.34 o 1 5 3 127.72 136.87 6.44 o 3 5 3 218.08 232.11 6.57 o 5 5 3 230.79 229.28 10.44 o 7 5 3 211.48 202.21 10.44 o 9 5 3 94.50 88.02 5.93 o 1 7 3 264.57 257.50 12.24 o 3 7 3 113.21 115.22 4.12 o 5 7 3 116.64 119.73 5.93 o 7 7 3 23.29 15.47 4.25 o 11 7 3 8.01 3.61 5.54 o 13 7 3 7.78 10.31 6.57 o 1 9 3 45.32 50.26 4.00 o 3 9 3 117.65 113.16 5.54 o 5 9 3 19.53 25.52 4.12 o 7 9 3 33.00 411.38 171.80 o 11 9 3 12.62 17.14 4.77 o 13 9 3 86.32 96.92 9.41 o 1 11 3 240.52 211.23 8.25 o 3 11 3 96.69 84.16 4.38 o 7 11 3 81.18 71.01 6.57 o 9 11 3 176.05 149.63 10.05 o 11 11 3 51.08 50.39 6.57 o 13 11 3 45.94 34.67 9.02 o 3 13 3 170.00 154.78 9.41 o 5 13 3 236.53 234.30 11.73 o 7 13 3 42.27 39.95 6.44 o 9 13 3 111.78 120.89 9.54 o 11 13 3 8.53 2.45 7.48 o 1 15 3 56.94 62.89 6.96 o 3 15 3 106.58 111.35 7.99 o 7 15 3 72.11 62.12 7.86 o 1 17 3 0.90 14.05 6.19 o 3 17 3 23.23 19.33 5.54 o 5 17 3 9.36 6.96 5.16 o 0 0 4 174.65 201.83 6.44 o 4 0 4 106.12 140.22 6.57 o 8 0 4 97.23 108.90 4.25 o 12 0 4 33.44 32.09 3.61 o 2 2 4 252.34 260.21 13.53 o 4 2 4 25.37 30.03 3.61 o 6 2 4 42.37 38.41 3.61 o 8 2 4 63.57 64.70 4.77 o 10 2 4 24.60 19.72 3.74 o 12 2 4 157.03 153.37 8.76 o 0 4 4 717.64 694.15 33.77 o 2 4 4 172.00 176.82 8.38 o 4 4 4 660.29 643.37 25.00 o 6 4 4 893.03 894.30 55.55 o 8 4 4 523.31 532.79 26.94 o 10 4 4 780.90 772.51 36.09 o 12 4 4 267.78 298.10 15.85 o 14 4 4 303.55 315.50 23.84 o 2 6 4 5643.80 5751.78 249.64 o 4 6 4 50.23 55.93 4.00 o 6 6 4 2341.46 2340.97 88.02 o 8 6 4 54.90 40.60 5.03 o 10 6 4 414.07 453.40 21.27 o 12 6 4 20.65 24.10 5.16 o 0 8 4 1403.53 1396.54 56.45 o 2 8 4 113.07 119.73 6.70 o 4 8 4 1078.83 1125.64 43.05 o 6 8 4 504.20 523.64 23.97 o 8 8 4 519.46 917.88 163.68 o 10 8 4 372.03 405.20 18.69 o 12 8 4 164.57 158.65 11.34 o 2 10 4 9.48 13.79 3.48 o 4 10 4 40.00 34.93 3.74 o 10 10 4 85.94 91.38 9.02 o 12 10 4 124.13 87.64 10.57 o 0 12 4 42.69 24.49 4.90 o 2 12 4 0.21 -5.03 5.03 o 4 12 4 34.97 17.91 4.25 o 6 12 4 0.56 -3.61 4.00 o 2 14 4 77.80 60.57 6.57 o 4 14 4 7.85 12.76 4.90 o 6 14 4 43.20 42.79 5.67 o 8 14 4 3.64 7.48 6.44 o 0 16 4 4.41 10.95 5.93 o 2 16 4 11.67 18.17 4.51 o 4 16 4 0.13 11.21 6.32 o 1 1 5 129.21 89.57 6.57 o 3 1 5 58.58 56.45 4.90 o 5 1 5 134.46 117.28 6.57 o 7 1 5 37.05 30.80 2.84 o 9 1 5 63.32 66.76 5.28 o 11 1 5 29.26 29.64 3.87 o 1 3 5 110.99 87.25 7.22 o 3 3 5 287.23 205.43 13.15 o 5 3 5 114.44 114.32 5.03 o 7 3 5 254.99 248.09 11.86 o 9 3 5 305.42 313.56 15.47 o 1 5 5 1308.69 1234.80 61.99 o 3 5 5 772.08 669.79 40.85 o 5 5 5 1268.54 1340.87 46.27 o 7 5 5 347.57 299.90 13.92 o 9 5 5 633.90 709.35 43.69 o 11 5 5 142.26 127.20 10.05 o 3 7 5 960.89 786.68 74.23 o 5 7 5 967.99 1009.64 46.78 o 3 9 5 289.71 203.50 17.01 o 5 9 5 89.97 89.83 5.54 o 3 11 5 16.12 18.56 4.00 o 5 11 5 37.37 44.98 5.03 o 7 11 5 57.51 53.23 5.93 o 3 13 5 30.99 48.97 6.96 o 5 13 5 40.19 42.01 6.06 o 7 13 5 3.39 0.26 5.03 o 1 15 5 6.03 1.68 4.00 o 2 0 6 1285.66 1171.78 54.77 o 6 0 6 522.23 485.23 23.58 o 10 0 6 74.73 76.94 7.48 o 0 2 6 164.89 153.24 8.63 o 2 2 6 43.67 42.27 4.38 o 4 2 6 149.66 127.72 7.48 o 6 2 6 205.88 217.16 11.60 o 8 2 6 115.77 106.33 8.76 o 10 2 6 152.95 163.42 10.83 o 6 4 6 1.06 0.77 4.90 o 8 4 6 23.01 28.87 5.93 o 10 4 6 23.50 27.06 6.70 o 8 6 6 13.17 10.31 4.51 o 10 6 6 2.12 14.69 6.32 o 1 1 7 125.50 102.20 8.76 o 3 1 7 55.71 62.38 6.19 o 5 1 7 148.91 148.08 10.05 o 7 1 7 18.02 19.20 6.57 o 9 1 7 90.90 110.84 10.05 o 1 3 7 81.23 72.69 6.19 o 3 3 7 74.00 80.16 6.70 o 5 3 7 54.26 63.92 6.44 o 7 3 7 59.42 76.94 8.12 o 7 5 7 166.30 189.97 14.82 o 0 0 8 463.05 573.26 29.51 o 2 2 8 51.54 66.24 6.83 o