data_1529385 _cell_angle_alpha 90.000 _cell_angle_beta 106.629 _cell_angle_gamma 90.000 _cell_length_a 8.3789 _cell_length_b 10.1872 _cell_length_c 6.6709 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.8199 _cod_data_source_file CH3LiN6O3.fcf _cod_data_source_block a _shelx_title ' MLS-5-NATZ P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.26 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0 0 103.52 86.79 1.63 o 2 0 0 522.42 472.17 2.31 o 3 0 0 150.00 160.52 1.71 o 4 0 0 3522.13 3731.13 29.82 o 5 0 0 68.85 79.57 1.74 o 6 0 0 312.93 300.50 3.84 o 7 0 0 9.42 7.77 0.29 o 8 0 0 166.61 168.31 3.09 o 9 0 0 15.91 19.20 1.01 o 1 1 0 207.14 187.83 1.20 o 2 1 0 103.45 82.39 1.07 o 3 1 0 239.92 185.09 1.89 o 4 1 0 319.80 303.61 2.87 o 5 1 0 55.10 52.65 1.45 o 6 1 0 80.86 74.64 1.94 o 7 1 0 7.75 6.04 0.26 o 8 1 0 358.11 354.81 4.45 o 9 1 0 37.31 39.34 1.10 o 0 2 0 5872.43 5618.82 33.22 o 1 2 0 834.82 750.62 2.84 o 2 2 0 432.19 422.19 3.95 o 3 2 0 0.18 2.31 0.44 o 4 2 0 96.80 106.07 8.95 o 5 2 0 0.30 2.11 0.83 o 6 2 0 457.33 461.12 7.94 o 7 2 0 46.87 48.99 1.46 o 8 2 0 34.20 35.90 1.02 o 9 2 0 1.39 0.83 0.72 o 1 3 0 19.01 11.65 0.32 o 2 3 0 342.20 298.32 2.36 o 3 3 0 228.97 217.24 2.33 o 4 3 0 62.28 60.17 1.45 o 5 3 0 110.47 123.12 2.31 o 6 3 0 323.61 307.36 5.58 o 7 3 0 23.65 24.11 1.09 o 8 3 0 2.82 2.72 0.29 o 9 3 0 3.18 5.51 0.36 o 0 4 0 157.95 135.12 2.34 o 1 4 0 1928.27 1884.69 6.34 o 2 4 0 1984.61 2174.51 7.33 o 3 4 0 148.03 150.96 2.13 o 4 4 0 111.32 117.60 3.17 o 5 4 0 103.15 98.33 3.09 o 6 4 0 516.94 512.68 5.38 o 7 4 0 1.68 1.73 1.11 o 8 4 0 16.95 22.40 0.64 o 9 4 0 40.69 41.14 1.66 o 1 5 0 1019.08 1035.43 5.30 o 2 5 0 258.49 261.37 2.82 o 3 5 0 133.74 130.23 2.19 o 4 5 0 30.29 31.47 1.71 o 5 5 0 606.87 589.07 5.58 o 6 5 0 28.11 28.94 1.53 o 7 5 0 295.21 271.84 3.87 o 8 5 0 32.83 35.60 1.01 o 0 6 0 112.54 102.75 2.70 o 1 6 0 93.44 86.68 4.20 o 2 6 0 212.23 215.16 6.12 o 3 6 0 57.95 67.67 4.40 o 4 6 0 5.45 5.46 0.26 o 5 6 0 46.27 48.71 1.32 o 6 6 0 330.41 335.14 4.43 o 7 6 0 25.81 22.36 0.71 o 8 6 0 17.99 18.15 1.04 o 1 7 0 194.56 206.87 3.05 o 2 7 0 37.23 37.70 1.10 o 3 7 0 7.07 7.12 0.28 o 4 7 0 106.39 98.15 2.40 o 5 7 0 0.72 0.60 0.58 o 6 7 0 46.21 53.91 1.46 o 7 7 0 107.93 102.99 2.13 o 8 7 0 22.57 21.27 1.24 o 0 8 0 256.37 278.47 5.42 o 1 8 0 279.83 280.52 3.91 o 2 8 0 806.31 773.63 13.01 o 3 8 0 76.63 77.91 2.90 o 4 8 0 3.33 6.09 1.89 o 5 8 0 47.17 42.31 1.18 o 6 8 0 88.74 88.39 2.07 o 7 8 0 5.45 5.90 0.18 o 1 9 0 35.70 31.88 1.66 o 2 9 0 2.65 0.13 0.71 o 3 9 0 62.70 64.29 1.72 o 4 9 0 125.02 118.67 4.05 o 5 9 0 36.81 32.88 0.95 o 6 9 0 0.29 0.40 0.47 o 0 10 0 294.94 272.87 5.74 o 1 10 0 308.06 306.92 4.24 o 2 10 0 269.98 249.50 3.78 o 3 10 0 224.42 214.44 7.42 o 4 10 0 0.26 0.33 0.57 o 5 10 0 1.83 0.64 0.62 o 1 11 0 32.84 30.58 1.37 o 2 11 0 0.02 0.61 0.57 o 3 11 0 32.33 31.34 1.50 o 4 11 0 88.62 88.05 2.46 o 0 12 0 8.11 6.57 0.31 o 1 12 0 26.50 24.89 1.35 o 2 12 0 10.31 7.94 0.24 o -10 1 1 3.26 3.21 0.21 o -9 1 1 14.14 18.37 0.72 o -8 1 1 505.03 445.30 7.13 o -7 1 1 90.02 79.49 3.11 o -6 1 1 698.13 638.99 7.71 o -5 1 1 554.00 552.41 6.21 o -4 1 1 828.29 723.41 6.09 o -3 1 1 354.37 298.43 3.26 o -2 1 1 2100.76 1844.99 20.25 o -1 1 1 518.92 492.92 2.98 o 0 1 1 15.16 19.99 0.78 o 1 1 1 890.06 825.98 4.34 o 2 1 1 2483.01 2232.03 25.49 o 3 1 1 64.67 65.61 1.82 o 4 1 1 674.81 630.82 6.35 o 5 1 1 301.34 288.48 4.96 o 6 1 1 491.33 462.86 7.08 o 7 1 1 124.52 106.55 3.63 o 8 1 1 360.33 352.65 5.96 o 9 1 1 9.21 9.31 0.31 o -9 2 1 0.69 2.33 0.83 o -8 2 1 94.71 87.59 3.16 o -7 2 1 654.54 646.04 8.58 o -6 2 1 1.12 1.81 0.88 o -5 2 1 225.53 211.63 3.96 o -4 2 1 0.48 0.00 0.62 o -3 2 1 1050.04 998.42 6.39 o -2 2 1 160.39 165.36 2.24 o -1 2 1 650.48 663.05 3.94 o 0 2 1 1002.19 1060.13 4.98 o 1 2 1 694.39 696.66 4.42 o 2 2 1 4.70 6.67 0.26 o 3 2 1 216.30 209.75 3.29 o 4 2 1 48.96 40.41 1.61 o 5 2 1 370.60 370.65 5.80 o 6 2 1 46.31 53.29 2.02 o 7 2 1 179.61 186.24 4.68 o 8 2 1 84.34 90.33 3.01 o 9 2 1 3.35 2.43 0.21 o -9 3 1 1.89 1.60 0.83 o -8 3 1 141.75 129.04 3.79 o -7 3 1 333.19 323.76 6.11 o -6 3 1 36.08 37.64 1.50 o -5 3 1 252.41 256.73 4.59 o -4 3 1 0.02 0.36 0.62 o -3 3 1 2271.40 2208.96 10.53 o -2 3 1 1393.66 1317.92 7.16 o -1 3 1 516.14 451.02 3.83 o 0 3 1 220.78 212.17 2.62 o 1 3 1 312.45 334.10 3.47 o 2 3 1 89.45 75.60 1.92 o 3 3 1 578.73 536.19 5.54 o 4 3 1 84.36 82.46 2.59 o 5 3 1 13.47 18.32 0.72 o 6 3 1 4.13 4.14 0.36 o 7 3 1 199.46 198.67 4.84 o 8 3 1 119.57 123.34 3.37 o 9 3 1 17.70 18.06 0.67 o -9 4 1 22.21 18.17 0.67 o -8 4 1 59.90 70.21 2.75 o -7 4 1 122.41 124.97 3.89 o -6 4 1 245.20 252.52 5.26 o -5 4 1 45.65 40.81 1.71 o -4 4 1 28.34 41.83 1.71 o -3 4 1 639.37 641.24 6.09 o -2 4 1 313.15 316.16 3.93 o -1 4 1 428.52 422.78 4.27 o 0 4 1 0.47 0.10 0.62 o 1 4 1 823.18 814.57 6.15 o 2 4 1 73.47 69.81 2.02 o 3 4 1 1266.59 1294.86 9.48 o 4 4 1 48.88 42.68 1.76 o 5 4 1 515.77 502.13 7.24 o 6 4 1 24.32 24.07 0.88 o 7 4 1 348.62 371.27 6.42 o 8 4 1 0.73 0.98 0.83 o -9 5 1 1.98 3.21 0.21 o -8 5 1 149.75 153.05 3.79 o -7 5 1 161.23 150.66 4.16 o -6 5 1 83.46 80.30 3.11 o -5 5 1 571.63 539.50 7.41 o -4 5 1 34.20 32.98 1.29 o -3 5 1 19.00 17.70 0.57 o -2 5 1 35.87 36.15 1.40 o -1 5 1 840.22 841.44 6.98 o 0 5 1 200.25 196.67 3.34 o 1 5 1 48.33 47.62 1.76 o 2 5 1 392.44 391.77 5.14 o 3 5 1 218.48 211.11 4.11 o 4 5 1 39.14 36.82 1.50 o 5 5 1 318.29 301.69 5.90 o 6 5 1 57.66 56.78 2.23 o 7 5 1 128.96 125.32 3.63 o 8 5 1 79.11 76.60 2.33 o -8 6 1 52.73 59.32 2.18 o -7 6 1 3.31 3.62 0.31 o -6 6 1 199.78 202.67 4.94 o -5 6 1 762.97 738.92 9.08 o -4 6 1 48.03 47.08 1.86 o -3 6 1 9.85 7.04 0.36 o -2 6 1 22.37 20.60 0.83 o -1 6 1 595.26 592.16 6.59 o 0 6 1 31.09 37.12 1.24 o 1 6 1 361.98 354.75 5.18 o 2 6 1 4.92 6.52 0.31 o 3 6 1 127.72 118.01 3.37 o 4 6 1 39.83 38.99 1.61 o 5 6 1 188.40 174.37 4.58 o 6 6 1 452.41 455.73 7.17 o 7 6 1 40.53 44.54 1.71 o 8 6 1 1.15 1.81 0.21 o -8 7 1 4.72 3.67 0.26 o -7 7 1 11.98 13.87 0.57 o -6 7 1 448.80 409.44 6.81 o -5 7 1 27.27 29.92 1.24 o -4 7 1 23.15 23.34 1.04 o -3 7 1 34.75 32.57 1.24 o -2 7 1 1529.52 1491.85 12.20 o -1 7 1 267.13 241.13 4.74 o 0 7 1 125.68 121.90 3.37 o 1 7 1 47.38 50.61 1.97 o 2 7 1 311.32 320.94 5.64 o 3 7 1 34.53 36.19 1.45 o 4 7 1 31.91 31.99 1.29 o 5 7 1 12.96 11.49 0.47 o 6 7 1 182.38 166.08 4.11 o 7 7 1 13.33 14.75 0.57 o -7 8 1 29.58 32.88 1.35 o -6 8 1 57.82 64.71 2.54 o -5 8 1 172.97 167.55 4.47 o -4 8 1 0.52 0.00 0.83 o -3 8 1 37.88 40.44 1.55 o -2 8 1 304.52 268.84 5.58 o -1 8 1 187.83 192.60 4.68 o 0 8 1 152.49 165.60 4.31 o 1 8 1 168.61 169.78 4.37 o 2 8 1 579.28 558.02 7.99 o 3 8 1 9.47 8.33 0.41 o 4 8 1 82.39 85.80 3.21 o 5 8 1 373.02 383.31 6.32 o 6 8 1 21.43 22.26 0.83 o 7 8 1 7.15 7.30 0.26 o -7 9 1 3.05 3.41 0.21 o -6 9 1 1.11 1.91 0.67 o -5 9 1 74.62 70.08 2.75 o -4 9 1 456.50 452.50 7.23 o -3 9 1 136.27 122.26 3.89 o -2 9 1 6.79 6.88 0.41 o -1 9 1 5.54 5.17 0.36 o 0 9 1 33.28 30.70 1.19 o 1 9 1 127.98 117.93 3.94 o 2 9 1 269.48 264.22 5.63 o 3 9 1 6.73 5.74 0.36 o 4 9 1 195.16 190.31 4.42 o 5 9 1 112.10 116.73 3.17 o 6 9 1 4.32 2.22 0.72 o -6 10 1 29.88 35.42 1.40 o -5 10 1 3.09 3.52 0.26 o -4 10 1 12.34 9.42 0.36 o -3 10 1 161.65 151.32 4.05 o -2 10 1 44.45 43.30 1.86 o -1 10 1 246.09 251.58 5.42 o 0 10 1 335.50 352.69 6.37 o 1 10 1 135.26 135.61 4.00 o 2 10 1 12.72 14.64 0.62 o 3 10 1 77.41 70.14 2.75 o 4 10 1 64.81 60.69 2.33 o 5 10 1 9.86 11.28 0.41 o -4 11 1 2.20 2.74 0.21 o -3 11 1 8.32 9.88 0.41 o -2 11 1 53.12 50.72 2.02 o -1 11 1 45.56 46.98 1.92 o 0 11 1 23.46 22.93 0.98 o 1 11 1 0.22 0.00 0.78 o 2 11 1 4.17 3.83 0.31 o 3 11 1 2.19 1.86 0.72 o 4 11 1 13.76 12.78 0.47 o -2 12 1 0.70 0.57 0.67 o -1 12 1 31.57 32.00 1.40 o 0 12 1 7.76 5.95 0.26 o 1 12 1 38.03 42.06 1.66 o -10 0 2 4.17 4.55 0.26 o -9 0 2 18.44 23.03 0.93 o -8 0 2 426.87 388.42 6.75 o -7 0 2 27.91 34.32 1.40 o -6 0 2 17.93 24.37 0.98 o -5 0 2 862.03 845.73 7.82 o -4 0 2 699.47 807.59 6.64 o -3 0 2 547.38 529.81 4.66 o -2 0 2 1006.03 1036.42 5.83 o -1 0 2 5393.23 6318.52 42.48 o 0 0 2 29672.51 28915.93 118.96 o 1 0 2 696.03 703.28 5.03 o 2 0 2 4.94 7.66 0.47 o 3 0 2 21.97 25.52 1.04 o 4 0 2 1326.05 1412.97 10.82 o 5 0 2 24.80 26.24 0.98 o 6 0 2 281.45 283.17 5.79 o 7 0 2 54.87 61.23 2.43 o 8 0 2 11.60 11.59 0.41 o -10 1 2 47.08 52.18 1.76 o -9 1 2 5.75 5.07 0.31 o -8 1 2 87.97 91.10 3.32 o -7 1 2 47.14 46.25 1.92 o -6 1 2 21.19 19.25 0.72 o -5 1 2 99.83 86.50 2.54 o -4 1 2 32.16 44.43 1.66 o -3 1 2 3.91 4.71 0.26 o -2 1 2 45.15 53.30 1.45 o -1 1 2 96.67 104.49 1.87 o 0 1 2 869.23 913.48 5.36 o 1 1 2 1056.63 1060.98 6.30 o 2 1 2 588.84 556.55 5.19 o 3 1 2 226.59 212.39 3.70 o 4 1 2 145.57 131.09 3.38 o 5 1 2 75.20 71.01 2.64 o 6 1 2 29.84 27.90 0.93 o 7 1 2 81.76 80.20 3.01 o 8 1 2 53.01 55.90 2.18 o -10 2 2 1.05 1.66 0.21 o -9 2 2 5.01 3.83 0.31 o -8 2 2 27.87 28.83 1.04 o -7 2 2 62.59 56.89 2.23 o -6 2 2 1037.74 1020.85 10.07 o -5 2 2 161.08 164.54 3.59 o -4 2 2 1048.86 1059.00 7.99 o -3 2 2 740.66 817.77 6.18 o -2 2 2 412.06 470.89 4.27 o -1 2 2 64.15 82.72 1.76 o 0 2 2 8349.29 9073.45 59.10 o 1 2 2 227.28 253.25 3.29 o 2 2 2 6.58 8.38 0.31 o 3 2 2 91.70 100.09 2.59 o 4 2 2 92.42 93.73 2.90 o 5 2 2 9.10 9.31 0.41 o 6 2 2 196.55 197.24 4.89 o 7 2 2 33.58 32.00 1.29 o 8 2 2 53.78 59.02 2.18 o -9 3 2 60.13 70.99 2.54 o -8 3 2 87.73 88.61 3.21 o -7 3 2 45.09 44.85 1.81 o -6 3 2 117.22 112.77 3.43 o -5 3 2 294.49 311.26 5.11 o -4 3 2 20.30 17.08 0.78 o -3 3 2 630.91 616.71 5.77 o -2 3 2 177.85 196.51 3.02 o -1 3 2 126.48 124.52 2.34 o 0 3 2 5.54 5.54 0.26 o 1 3 2 240.91 248.96 3.50 o 2 3 2 32.86 30.71 1.19 o 3 3 2 605.37 595.83 6.64 o 4 3 2 20.14 16.92 0.67 o 5 3 2 450.51 458.02 7.12 o 6 3 2 8.07 9.36 0.41 o 7 3 2 1.17 0.10 0.93 o 8 3 2 37.49 37.24 1.40 o -9 4 2 67.68 64.59 2.23 o -8 4 2 43.69 50.55 2.07 o -7 4 2 60.83 53.83 2.33 o -6 4 2 258.40 264.44 5.42 o -5 4 2 6.72 8.02 0.36 o -4 4 2 473.01 495.73 6.19 o -3 4 2 89.27 97.28 2.54 o -2 4 2 342.50 402.13 4.71 o -1 4 2 208.54 196.62 3.28 o 0 4 2 52.95 63.44 1.92 o 1 4 2 384.43 377.83 4.72 o 2 4 2 550.86 574.97 6.32 o 3 4 2 38.59 38.27 1.50 o 4 4 2 100.18 100.37 3.32 o 5 4 2 29.99 35.20 1.45 o 6 4 2 318.41 331.26 6.21 o 7 4 2 33.53 38.37 1.45 o 8 4 2 0.76 0.57 0.62 o -9 5 2 35.16 42.83 1.66 o -8 5 2 96.21 92.07 3.01 o -7 5 2 217.91 202.20 4.84 o -6 5 2 89.08 86.64 3.32 o -5 5 2 503.05 512.35 7.29 o -4 5 2 61.12 61.25 2.44 o -3 5 2 122.54 134.49 3.22 o -2 5 2 261.79 250.18 4.23 o -1 5 2 900.16 947.20 8.00 o 0 5 2 51.30 51.24 1.97 o 1 5 2 247.54 279.48 4.48 o 2 5 2 365.90 372.90 5.54 o 3 5 2 0.04 0.00 0.88 o 4 5 2 116.65 112.45 3.58 o 5 5 2 151.15 163.60 4.41 o 6 5 2 76.34 78.58 3.01 o 7 5 2 86.24 85.00 2.75 o -8 6 2 21.13 24.27 0.98 o -7 6 2 36.70 36.66 1.50 o -6 6 2 249.36 247.62 5.36 o -5 6 2 177.87 172.67 4.47 o -4 6 2 1.56 1.97 0.31 o -3 6 2 12.81 18.16 0.67 o -2 6 2 180.07 188.43 4.11 o -1 6 2 209.31 211.31 4.22 o 0 6 2 186.89 185.72 3.95 o 1 6 2 123.54 139.66 3.53 o 2 6 2 261.29 262.72 5.06 o 3 6 2 18.87 20.23 0.88 o 4 6 2 0.38 0.00 0.88 o 5 6 2 3.72 7.50 0.41 o 6 6 2 313.33 315.05 5.53 o 7 6 2 6.76 7.19 0.36 o -8 7 2 32.50 33.25 1.40 o -7 7 2 86.48 78.93 2.75 o -6 7 2 66.25 62.70 2.64 o -5 7 2 0.25 0.78 0.98 o -4 7 2 121.80 111.06 3.68 o -3 7 2 8.13 8.07 0.41 o -2 7 2 0.18 0.00 0.98 o -1 7 2 144.37 154.16 3.95 o 0 7 2 2.87 3.16 0.31 o 1 7 2 153.33 164.52 4.21 o 2 7 2 90.19 90.74 3.21 o 3 7 2 1.83 1.19 1.03 o 4 7 2 55.64 52.89 2.02 o 5 7 2 5.08 5.69 0.36 o 6 7 2 9.57 10.50 0.36 o 7 7 2 86.57 84.41 2.08 o -7 8 2 14.74 13.97 0.57 o -6 8 2 86.32 93.91 3.11 o -5 8 2 87.00 79.23 3.11 o -4 8 2 22.34 21.53 0.83 o -3 8 2 150.05 135.35 4.10 o -2 8 2 629.96 611.28 8.63 o -1 8 2 239.32 226.38 5.15 o 0 8 2 241.85 251.34 5.42 o 1 8 2 338.17 344.69 6.37 o 2 8 2 398.35 392.50 6.85 o 3 8 2 63.76 65.44 2.59 o 4 8 2 1.45 2.59 0.93 o 5 8 2 19.42 19.77 0.88 o 6 8 2 72.25 75.20 2.13 o -7 9 2 94.03 104.17 2.28 o -6 9 2 18.94 18.99 0.83 o -5 9 2 8.43 6.73 0.36 o -4 9 2 160.98 145.12 4.16 o -3 9 2 96.15 91.48 3.47 o -2 9 2 1.71 1.86 1.14 o -1 9 2 22.32 20.50 0.83 o 0 9 2 6.51 5.02 0.36 o 1 9 2 10.94 12.21 0.52 o 2 9 2 0.22 0.10 0.98 o 3 9 2 73.85 74.28 2.85 o 4 9 2 181.86 181.46 4.00 o 5 9 2 2.14 1.03 0.72 o -6 10 2 0.15 0.00 0.52 o -5 10 2 14.38 18.11 0.72 o -4 10 2 29.22 28.78 1.24 o -3 10 2 81.52 78.39 2.90 o -2 10 2 515.84 494.82 7.40 o -1 10 2 44.09 49.04 1.97 o 0 10 2 77.78 74.59 2.95 o 1 10 2 162.34 171.53 4.26 o 2 10 2 312.72 312.06 5.48 o 3 10 2 80.29 82.61 2.64 o 4 10 2 1.17 1.50 0.21 o -4 11 2 44.62 47.51 1.76 o -3 11 2 45.35 48.28 1.92 o -2 11 2 0.54 0.41 0.78 o -1 11 2 3.29 3.36 0.26 o 0 11 2 6.51 5.85 0.31 o 1 11 2 122.52 116.17 3.01 o 2 11 2 19.86 20.13 0.83 o 3 11 2 15.00 16.20 0.67 o -1 12 2 2.09 1.60 0.21 o 0 12 2 17.50 16.77 0.72 o -10 1 3 2.16 1.19 0.67 o -9 1 3 9.38 14.38 0.52 o -8 1 3 475.90 438.84 7.13 o -7 1 3 9.17 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