data_2020426 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.8572 _cell_length_b 9.8572 _cell_length_c 10.7595 _exptl_crystal_F_000 660.00 _reflns_d_resolution_high 0.7017 _cod_data_source_file ly3026Isup2.hkl _cod_data_source_block I _shelx_title ' NaFe (amine) in I41' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.43 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x+1/2, z+1/4' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-y+1/2, x+1, z+3/4' '-x+1, -y+1, z+1' 'y+1, -x+1/2, z+5/4' 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 4 -12 478.21 511.57 45.04 o -3 5 -12 6.78 -13.13 17.64 o -1 5 -12 10.80 1.51 18.54 o -4 6 -12 227.62 239.86 39.66 o -2 6 -12 467.66 493.66 51.25 o 0 6 -12 252.33 272.30 36.21 o -5 7 -12 6.73 15.78 25.62 o -3 7 -12 107.39 95.50 30.27 o -1 7 -12 32.95 51.94 25.07 o 1 7 -12 39.53 85.79 26.10 o -2 8 -12 350.63 323.49 47.24 o 0 8 -12 388.40 393.82 48.78 o 0 3 -11 206.89 226.67 27.06 o -3 4 -11 300.09 339.44 38.28 o -1 4 -11 348.24 370.00 37.46 o 1 4 -11 361.52 329.70 35.73 o -4 5 -11 68.35 52.42 22.97 o -2 5 -11 20.76 26.24 19.82 o 0 5 -11 285.99 361.43 39.50 o 2 5 -11 206.67 205.11 29.92 o -5 6 -11 57.36 85.42 29.26 o -3 6 -11 3.07 -15.81 18.30 o -1 6 -11 127.69 101.31 26.02 o 1 6 -11 346.47 383.60 43.53 o 3 6 -11 178.25 196.11 30.29 o -4 7 -11 150.16 162.16 34.70 o -2 7 -11 57.71 56.56 25.31 o 0 7 -11 411.01 429.15 47.24 o 2 7 -11 45.18 35.17 22.12 o 4 7 -11 29.31 20.51 21.35 o -5 8 -11 170.01 192.58 40.14 o -3 8 -11 21.07 34.25 25.97 o -1 8 -11 86.77 84.41 28.54 o 1 8 -11 70.06 62.47 27.24 o 3 8 -11 65.17 91.49 28.73 o -2 9 -11 41.89 26.45 26.98 o 0 9 -11 97.12 167.04 36.79 o 2 9 -11 17.79 29.82 26.55 o 0 2 -10 42.11 47.35 13.66 o 2 2 -10 9.65 9.92 10.11 o -1 3 -10 2698.60 2639.31 129.72 o 1 3 -10 1375.82 1350.80 69.74 o 3 3 -10 1097.22 1106.72 59.13 o -2 4 -10 3.18 10.93 16.05 o 0 4 -10 2.09 -4.40 13.74 o 2 4 -10 313.42 320.15 33.00 o 4 4 -10 17.52 31.99 11.77 o -3 5 -10 698.06 755.40 55.89 o -1 5 -10 1576.99 1519.30 87.46 o 1 5 -10 943.72 1055.05 63.29 o 3 5 -10 1285.69 1208.48 73.74 o 5 5 -10 534.69 489.23 33.15 o -4 6 -10 238.76 215.45 35.31 o -2 6 -10 126.85 101.89 26.82 o 0 6 -10 129.68 137.99 27.75 o 2 6 -10 330.46 329.41 38.09 o 4 6 -10 33.67 42.10 20.66 o 6 6 -10 292.52 290.97 37.77 o -5 7 -10 508.35 515.02 58.92 o -3 7 -10 498.09 487.77 53.90 o -1 7 -10 702.80 648.29 57.70 o 1 7 -10 1122.72 1098.24 74.04 o 3 7 -10 586.59 567.51 51.99 o 5 7 -10 191.98 213.22 35.09 o -6 8 -10 9.34 -10.29 25.09 o -4 8 -10 5.39 -22.87 22.87 o -2 8 -10 23.52 15.41 23.18 o 0 8 -10 65.87 75.26 27.22 o 2 8 -10 70.99 112.39 29.52 o 4 8 -10 1.03 1.59 21.06 o 6 8 -10 66.51 93.69 31.41 o -5 9 -10 542.09 498.68 61.46 o -3 9 -10 252.99 257.07 44.67 o -1 9 -10 61.61 54.11 28.44 o 1 9 -10 515.55 540.83 59.58 o 3 9 -10 304.29 347.61 48.07 o 5 9 -10 467.34 505.10 58.17 o -2 10 -10 74.47 49.10 30.40 o 0 10 -10 5.51 10.21 26.58 o 2 10 -10 81.87 115.15 34.59 o -1 2 -9 650.02 646.85 27.36 o 1 2 -9 147.45 162.26 18.30 o -2 3 -9 11.63 7.81 5.26 o 0 3 -9 485.46 474.96 38.15 o 2 3 -9 699.13 694.21 43.24 o -3 4 -9 1682.92 1694.32 61.54 o -1 4 -9 289.73 288.67 18.13 o 1 4 -9 6.97 8.62 13.66 o 3 4 -9 274.68 280.28 29.55 o -4 5 -9 960.85 924.48 42.82 o -2 5 -9 494.86 478.09 45.37 o 0 5 -9 8.01 16.23 16.69 o 2 5 -9 95.22 77.14 20.32 o 4 5 -9 236.88 247.31 30.85 o -5 6 -9 183.01 225.94 24.10 o -3 6 -9 70.88 70.79 13.96 o -1 6 -9 26.87 43.88 20.32 o 1 6 -9 557.30 576.85 46.79 o 3 6 -9 524.88 539.00 47.59 o 5 6 -9 52.97 72.34 22.81 o -6 7 -9 46.58 20.25 20.36 o -4 7 -9 73.96 61.29 16.22 o -2 7 -9 273.31 279.35 39.71 o 0 7 -9 450.67 503.35 48.17 o 2 7 -9 180.44 139.66 28.57 o 4 7 -9 60.97 29.37 21.27 o 6 7 -9 133.22 118.15 29.90 o -7 8 -9 131.88 152.37 25.69 o -5 8 -9 28.14 32.27 16.73 o -3 8 -9 124.61 88.18 29.90 o -1 8 -9 277.93 319.41 42.04 o 1 8 -9 176.41 189.24 35.44 o 3 8 -9 48.83 29.98 23.53 o 5 8 -9 7.03 -9.81 20.98 o 7 8 -9 157.44 151.28 36.77 o -6 9 -9 100.77 139.37 39.98 o -4 9 -9 7.26 3.53 26.00 o -2 9 -9 149.52 156.03 34.86 o 0 9 -9 425.03 448.70 52.34 o 2 9 -9 253.90 306.52 43.82 o 4 9 -9 28.29 20.21 25.36 o 6 9 -9 25.99 33.13 28.04 o -5 10 -9 32.69 22.73 30.05 o -3 10 -9 14.91 18.04 28.22 o -1 10 -9 379.40 388.09 52.47 o 1 10 -9 30.96 32.65 27.19 o 3 10 -9 13.90 1.09 25.15 o 5 10 -9 55.66 124.52 36.34 o -2 11 -9 109.09 64.94 35.02 o 0 11 -9 71.44 42.07 30.27 o 2 11 -9 82.09 84.30 34.94 o 1 1 -8 274.78 277.30 14.54 o 0 2 -8 3898.51 3956.32 120.64 o 2 2 -8 2893.39 2806.29 73.24 o -1 3 -8 593.52 580.49 19.26 o 1 3 -8 188.49 179.48 21.62 o 3 3 -8 615.40 600.97 21.53 o -2 4 -8 3060.24 3087.82 81.07 o 0 4 -8 976.33 966.45 55.89 o 2 4 -8 1476.01 1500.81 76.08 o 4 4 -8 2853.27 2797.33 75.32 o -3 5 -8 142.70 149.76 16.71 o -1 5 -8 1201.48 1162.53 45.15 o 1 5 -8 50.20 45.57 18.06 o 3 5 -8 275.18 296.62 33.32 o 5 5 -8 74.57 53.42 16.75 o -4 6 -8 1807.70 1741.16 69.77 o -2 6 -8 2414.00 2355.47 82.12 o 0 6 -8 1284.71 1219.95 45.96 o 2 6 -8 1370.80 1399.45 79.10 o 4 6 -8 946.79 921.33 62.28 o 6 6 -8 668.00 701.71 41.43 o -5 7 -8 32.81 32.94 15.57 o -3 7 -8 136.49 146.47 18.83 o -1 7 -8 151.55 154.44 16.98 o 1 7 -8 9.88 17.32 19.26 o 3 7 -8 205.81 180.65 32.26 o 5 7 -8 22.84 44.38 22.79 o 7 7 -8 121.04 117.66 23.10 o -6 8 -8 754.05 816.58 47.13 o -4 8 -8 533.99 556.97 36.67 o -2 8 -8 365.52 349.83 28.38 o 0 8 -8 1180.08 1085.98 77.67 o 2 8 -8 1414.06 1340.27 86.40 o 4 8 -8 562.08 523.14 54.11 o 6 8 -8 342.88 335.06 45.57 o 8 8 -8 428.44 468.01 55.63 o -7 9 -8 74.45 83.88 23.46 o -5 9 -8 67.12 79.65 20.97 o -3 9 -8 241.21 247.10 26.64 o -1 9 -8 24.01 46.66 26.26 o 1 9 -8 21.77 52.50 26.53 o 3 9 -8 20.59 13.58 23.40 o 5 9 -8 0.45 -18.22 22.52 o 7 9 -8 69.97 85.73 34.41 o -6 10 -8 237.25 262.89 36.22 o -4 10 -8 408.75 431.96 56.50 o -2 10 -8 416.89 440.24 54.88 o 0 10 -8 727.36 760.52 69.16 o 2 10 -8 481.50 470.96 55.87 o 4 10 -8 490.94 585.39 64.96 o 6 10 -8 177.21 191.05 42.47 o -3 11 -8 32.23 49.21 32.10 o -1 11 -8 81.90 67.40 33.87 o 1 11 -8 20.01 31.38 31.30 o 3 11 -8 61.53 59.39 33.05 o 0 1 -7 1020.97 994.19 25.80 o -1 2 -7 1294.00 1306.20 38.30 o 1 2 -7 855.19 831.41 28.94 o -2 3 -7 1477.80 1465.15 38.73 o 0 3 -7 387.61 341.00 31.38 o 2 3 -7 531.14 521.60 20.78 o -3 4 -7 685.63 677.74 22.48 o -1 4 -7 185.47 146.51 15.19 o 1 4 -7 252.88 235.48 25.81 o 3 4 -7 56.22 57.63 11.97 o -4 5 -7 532.90 524.15 20.90 o -2 5 -7 1085.42 1090.72 43.41 o 0 5 -7 1491.39 1445.65 49.02 o 2 5 -7 55.22 68.47 18.28 o 4 5 -7 695.19 633.28 36.53 o -5 6 -7 108.06 111.01 18.58 o -3 6 -7 913.26 896.41 41.03 o -1 6 -7 647.96 624.81 49.47 o 1 6 -7 481.72 491.01 41.54 o 3 6 -7 159.84 157.73 26.58 o 5 6 -7 124.88 100.76 18.22 o -6 7 -7 536.73 518.93 36.61 o -4 7 -7 712.05 722.54 40.30 o -2 7 -7 775.96 788.91 62.21 o 0 7 -7 15.28 8.75 17.69 o 2 7 -7 735.75 755.03 56.77 o 4 7 -7 794.33 690.81 55.76 o 6 7 -7 46.14 56.21 17.60 o -7 8 -7 181.28 157.80 25.57 o -5 8 -7 487.04 431.87 33.38 o -3 8 -7 71.74 77.67 26.26 o -1 8 -7 16.57 44.49 22.39 o 1 8 -7 192.54 180.65 32.97 o 3 8 -7 583.82 549.90 52.36 o 5 8 -7 67.15 69.69 26.82 o 7 8 -7 58.07 51.89 27.14 o -8 9 -7 102.83 75.95 23.72 o -6 9 -7 85.42 56.00 20.55 o -4 9 -7 326.14 338.18 30.93 o -2 9 -7 156.01 159.19 34.54 o 0 9 -7 297.72 317.63 44.86 o 2 9 -7 130.98 158.74 34.67 o 4 9 -7 356.70 381.30 48.01 o 6 9 -7 70.77 90.62 31.99 o 8 9 -7 101.20 116.82 36.63 o -7 10 -7 21.73 46.16 21.67 o -5 10 -7 143.09 145.18 24.94 o -3 10 -7 379.88 373.60 49.63 o -1 10 -7 100.90 119.77 32.95 o 1 10 -7 43.43 57.83 28.30 o 3 10 -7 474.17 525.92 60.56 o 5 10 -7 97.26 109.42 35.92 o 7 10 -7 9.13 14.27 28.89 o -4 11 -7 27.45 -1.30 27.93 o -2 11 -7 80.35 112.77 36.93 o 0 11 -7 281.87 280.97 48.62 o 2 11 -7 9.89 13.71 28.25 o 4 11 -7 45.19 48.81 33.42 o -3 12 -7 12.61 10.16 30.72 o -1 12 -7 100.59 49.47 34.33 o 1 12 -7 80.37 90.38 38.12 o 3 12 -7 24.55 37.72 33.64 o 1 1 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64.93 73.51 26.00 o 6 8 -6 40.41 47.67 24.56 o 8 8 -6 77.39 82.99 22.76 o -7 9 -6 211.01 199.66 28.42 o -5 9 -6 724.40 788.35 68.65 o -3 9 -6 1113.63 1212.99 82.55 o -1 9 -6 2607.51 2614.83 143.99 o 1 9 -6 970.76 965.18 71.89 o 3 9 -6 447.82 488.60 53.45 o 5 9 -6 519.50 513.13 56.66 o 7 9 -6 783.66 759.91 70.16 o 9 9 -6 126.03 123.40 37.48 o -8 10 -6 0.54 14.48 20.98 o -6 10 -6 79.07 58.54 21.17 o -4 10 -6 3.85 9.84 25.65 o -2 10 -6 139.86 121.09 32.57 o 0 10 -6 4.21 -1.75 23.77 o 2 10 -6 281.68 347.40 48.52 o 4 10 -6 10.07 -2.44 24.86 o 6 10 -6 82.90 62.50 32.44 o 8 10 -6 18.89 29.92 31.51 o -5 11 -6 477.27 454.40 58.89 o -3 11 -6 210.54 218.00 45.63 o -1 11 -6 563.23 676.49 67.99 o 1 11 -6 232.71 276.14 47.96 o 3 11 -6 651.78 719.62 72.13 o 5 11 -6 348.39 383.52 55.79 o -4 12 -6 3.69 -16.45 27.72 o -2 12 -6 36.26 42.10 33.13 o 0 12 -6 48.50 95.42 36.58 o 2 12 -6 57.75 4.77 30.27 o 4 12 -6 60.05 97.70 37.83 o 0 1 -5 485.88 493.80 9.62 o -1 2 -5 403.80 403.44 13.34 o 1 2 -5 873.80 862.83 25.41 o -2 3 -5 4846.89 4941.02 118.97 o 0 3 -5 1774.20 1663.34 57.76 o 2 3 -5 1579.74 1623.31 59.92 o -3 4 -5 13.62 12.35 5.49 o -1 4 -5 1711.41 1640.10 81.91 o 1 4 -5 2069.96 2181.32 75.12 o 3 4 -5 544.18 538.08 21.03 o -4 5 -5 181.21 184.22 13.25 o -2 5 -5 966.07 919.05 59.26 o 0 5 -5 1214.89 1150.55 69.82 o 2 5 -5 802.37 783.35 31.19 o 4 5 -5 165.51 169.83 12.83 o -5 6 -5 220.67 214.11 22.78 o -3 6 -5 188.43 205.79 29.39 o -1 6 -5 1441.94 1420.80 49.25 o 1 6 -5 1334.67 1253.10 71.73 o 3 6 -5 457.28 475.17 42.76 o 5 6 -5 91.15 80.76 16.63 o -6 7 -5 83.33 93.70 18.61 o -4 7 -5 892.78 818.88 59.50 o -2 7 -5 326.27 301.64 17.75 o 0 7 -5 689.45 645.87 50.14 o 2 7 -5 184.82 156.77 27.19 o 4 7 -5 266.83 291.34 36.71 o 6 7 -5 199.97 207.76 24.66 o -7 8 -5 253.04 261.48 29.31 o -5 8 -5 503.67 532.05 53.27 o -3 8 -5 402.78 452.23 47.19 o -1 8 -5 2.23 -7.98 17.77 o 1 8 -5 334.31 295.00 39.07 o 3 8 -5 182.40 193.80 33.05 o 5 8 -5 335.05 371.99 45.18 o 7 8 -5 419.38 442.55 40.69 o -8 9 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5897.41 109.25 o 2 2 -4 12291.26 12656.19 239.36 o -1 3 -4 2008.45 2059.43 45.94 o 1 3 -4 10.21 15.06 4.81 o 3 3 -4 2500.06 2534.89 67.20 o -2 4 -4 13670.33 13869.25 293.16 o 0 4 -4 16567.07 16777.18 409.05 o 2 4 -4 5337.55 5230.68 134.40 o 4 4 -4 1267.52 1231.71 36.28 o -3 5 -4 373.14 381.77 23.65 o -1 5 -4 68.83 60.96 7.76 o 1 5 -4 154.36 149.01 18.10 o 3 5 -4 543.18 541.95 22.18 o 5 5 -4 397.99 407.95 27.65 o -4 6 -4 1252.56 1190.50 73.40 o -2 6 -4 1495.00 1556.06 50.55 o 0 6 -4 11710.62 11618.29 504.25 o 2 6 -4 8575.56 8446.61 380.55 o 4 6 -4 1272.82 1286.38 53.20 o 6 6 -4 691.92 668.13 38.17 o -5 7 -4 229.62 213.10 13.53 o -3 7 -4 120.53 124.52 14.78 o 1 7 -4 477.19 399.07 40.14 o 3 7 -4 374.22 305.01 35.89 o 5 7 -4 690.69 655.18 38.37 o 7 7 -4 99.94 123.25 20.62 o -6 8 -4 2178.69 2176.23 120.99 o -4 8 -4 4689.03 4451.14 217.92 o -2 8 -4 539.62 535.97 49.21 o 0 8 -4 874.36 817.26 59.15 o 2 8 -4 1447.55 1385.07 81.17 o 4 8 -4 3063.43 3062.57 152.08 o 6 8 -4 1545.54 1597.82 97.04 o 8 8 -4 299.43 321.77 32.66 o -7 9 -4 37.72 31.72 18.99 o -5 9 -4 41.35 7.11 25.07 o -3 9 -4 157.44 141.31 31.86 o -1 9 -4 91.61 122.55 29.82 o 1 9 -4 247.11 239.22 36.29 o 3 9 -4 95.75 108.76 29.71 o 5 9 -4 2.32 24.03 23.66 o 7 9 -4 113.22 126.08 33.72 o 9 9 -4 12.60 13.12 20.24 o -8 10 -4 295.12 391.47 39.66 o -6 10 -4 477.65 506.03 59.34 o -4 10 -4 942.64 956.16 74.94 o -2 10 -4 1332.15 1377.99 94.41 o 0 10 -4 936.92 937.72 73.32 o 2 10 -4 417.31 539.29 54.46 o 4 10 -4 1183.69 1236.60 87.25 o 6 10 -4 1197.01 1169.41 88.84 o 8 10 -4 172.36 147.97 39.39 o -7 11 -4 49.07 118.47 39.95 o -5 11 -4 33.71 31.38 29.07 o -3 11 -4 64.31 78.78 31.51 o -1 11 -4 68.53 89.26 31.46 o 1 11 -4 68.82 19.68 27.08 o 3 11 -4 6.38 37.91 28.22 o 5 11 -4 92.13 114.12 37.96 o 7 11 -4 2.00 -23.16 27.38 o -6 12 -4 106.83 180.49 45.20 o -4 12 -4 173.81 186.75 43.77 o -2 12 -4 1102.55 1211.66 92.66 o 0 12 -4 738.41 899.76 80.11 o 2 12 -4 384.15 465.44 60.77 o 4 12 -4 75.84 104.97 36.42 o 6 12 -4 238.32 234.95 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