# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' P212121 1849 Friedel pairs' _shelx_refln_list_code 4 _shelx_F_calc_maximum 190.53 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7997 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 5.7183 _cell_length_b 8.7309 _cell_length_c 46.9988 _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 2 0 0 13197.88 9483.95 65.55 o 4 0 0 241.70 211.13 37.56 o 6 0 0 187.68 204.24 29.97 o 1 1 0 5946.05 5813.10 88.89 o 2 1 0 5328.73 5027.88 60.72 o 3 1 0 21.02 23.78 17.17 o 4 1 0 30.05 12.25 31.97 o 5 1 0 286.08 309.52 26.13 o 6 1 0 72.13 112.55 20.24 o 0 2 0 2262.63 2645.39 45.63 o 1 2 0 4083.83 4613.30 58.79 o 2 2 0 3580.94 4032.40 257.81 o 3 2 0 4622.61 4737.83 137.06 o 4 2 0 186.98 165.34 17.66 o 5 2 0 0.53 50.57 14.04 o 6 2 0 837.54 863.83 55.23 o 1 3 0 148.17 181.76 16.08 o 2 3 0 119.24 135.22 15.47 o 3 3 0 1.18 8.61 17.22 o 4 3 0 677.64 764.58 29.17 o 5 3 0 137.66 280.24 26.91 o 6 3 0 160.83 133.92 25.01 o 0 4 0 37.33 95.04 14.67 o 1 4 0 777.43 992.46 36.89 o 2 4 0 505.99 806.05 42.75 o 3 4 0 364.87 362.46 44.60 o 4 4 0 83.68 116.65 17.47 o 5 4 0 191.66 226.57 23.82 o 6 4 0 0.44 1.80 12.63 o 1 5 0 20.86 35.92 12.33 o 2 5 0 7.12 26.02 14.04 o 3 5 0 785.75 726.32 60.50 o 4 5 0 26.00 19.76 19.12 o 5 5 0 19.48 15.71 18.53 o 6 5 0 18.33 36.54 13.92 o 0 6 0 537.73 535.40 36.99 o 1 6 0 638.56 689.09 38.73 o 2 6 0 994.54 1110.61 40.66 o 3 6 0 588.30 597.97 53.69 o 4 6 0 147.99 156.68 31.26 o 5 6 0 30.78 37.05 18.19 o 1 7 0 158.67 176.58 17.07 o 2 7 0 203.86 176.45 23.40 o 3 7 0 25.46 26.26 19.87 o 4 7 0 217.26 229.13 32.51 o 5 7 0 131.56 159.63 19.81 o 0 8 0 2203.36 2375.59 117.06 o 1 8 0 8.04 21.78 11.71 o 2 8 0 357.92 402.94 42.88 o 3 8 0 286.62 323.33 36.57 o 4 8 0 47.42 104.33 38.69 o 1 9 0 142.61 151.46 19.57 o 2 9 0 0.39 -4.98 13.90 o 3 9 0 2.96 60.77 12.71 o 0 10 0 16.43 13.81 10.77 o 1 10 0 84.94 83.99 10.90 o 2 10 0 16.87 17.44 8.27 o 1 0 1 3701.40 3183.85 35.65 o 2 0 1 1738.70 1348.56 28.37 o 3 0 1 1015.37 914.37 41.55 o 4 0 1 307.25 244.88 28.37 o 5 0 1 286.08 343.65 20.97 o 6 0 1 187.17 244.40 32.26 o -5 1 1 125.55 145.00 17.54 o -4 1 1 53.14 55.60 28.94 o -3 1 1 432.05 421.54 40.74 o -2 1 1 967.83 965.86 26.61 o -1 1 1 17227.45 17053.57 606.76 o 0 1 1 231.22 287.22 7.82 o 1 1 1 17214.53 17663.65 532.85 o 2 1 1 972.08 958.46 34.87 o 3 1 1 421.25 461.24 42.16 o 4 1 1 53.15 29.74 14.06 o 5 1 1 126.89 158.80 19.52 o 6 1 1 175.18 151.76 22.43 o -6 2 1 106.88 136.30 26.91 o -5 2 1 323.13 376.20 26.21 o -4 2 1 98.71 91.29 14.02 o -3 2 1 805.13 946.95 62.79 o -2 2 1 221.91 250.86 32.19 o -1 2 1 4497.64 4930.18 60.85 o 0 2 1 557.38 637.91 16.53 o 1 2 1 4518.89 4999.25 61.37 o 2 2 1 226.73 282.32 20.17 o 3 2 1 803.57 1146.29 69.90 o 4 2 1 96.63 116.19 15.77 o 5 2 1 323.33 283.32 22.09 o 6 2 1 106.88 222.76 31.90 o -6 3 1 53.24 99.74 24.25 o -5 3 1 1195.76 1303.67 49.96 o -4 3 1 510.03 492.34 24.06 o -3 3 1 5.60 12.29 19.78 o -2 3 1 267.36 287.92 26.74 o -1 3 1 59.44 67.05 14.11 o 0 3 1 2517.97 2963.38 41.65 o 1 3 1 59.05 121.57 20.83 o 2 3 1 269.34 292.61 29.17 o 3 3 1 5.61 6.10 15.41 o 4 3 1 511.52 548.57 25.09 o 5 3 1 1188.94 1267.72 50.63 o 6 3 1 51.38 58.89 20.42 o -6 4 1 48.46 43.62 16.96 o -5 4 1 379.51 402.90 29.86 o -4 4 1 376.60 388.63 21.94 o -3 4 1 4.08 60.78 24.43 o -2 4 1 2777.10 3255.29 94.11 o -1 4 1 498.58 652.29 35.05 o 0 4 1 868.95 885.94 26.70 o 1 4 1 493.80 655.94 31.48 o 2 4 1 2762.99 3032.14 80.37 o 3 4 1 3.79 54.49 24.09 o 4 4 1 378.34 380.90 25.35 o 5 4 1 380.36 407.00 30.19 o 6 4 1 48.80 64.59 18.16 o -6 5 1 3.78 81.11 18.36 o -5 5 1 9.22 28.01 19.75 o -4 5 1 29.83 61.45 16.96 o -3 5 1 551.24 573.03 28.56 o -2 5 1 583.42 636.61 49.02 o -1 5 1 439.33 547.14 33.45 o 0 5 1 2864.78 3161.81 55.66 o 1 5 1 445.30 593.20 53.03 o 2 5 1 586.13 601.42 39.66 o 3 5 1 548.02 628.47 49.27 o 4 5 1 30.13 53.34 16.33 o 5 5 1 8.92 14.37 17.30 o 6 5 1 4.03 56.72 38.48 o -5 6 1 125.20 152.87 26.09 o -4 6 1 105.25 121.75 30.66 o -3 6 1 430.49 476.61 48.75 o -2 6 1 1104.54 1096.56 45.88 o -1 6 1 931.05 949.25 42.72 o 0 6 1 398.83 456.44 24.28 o 1 6 1 930.64 999.82 43.64 o 2 6 1 1121.61 1156.39 37.56 o 3 6 1 430.48 472.65 47.07 o 4 6 1 102.49 146.52 31.78 o 5 6 1 126.92 131.04 24.37 o -5 7 1 19.88 134.72 80.22 o -4 7 1 163.47 163.72 28.42 o -3 7 1 90.04 79.89 23.42 o -2 7 1 233.07 262.89 35.07 o -1 7 1 397.37 396.34 22.87 o 0 7 1 178.00 193.83 14.84 o 1 7 1 397.82 436.56 24.23 o 2 7 1 231.71 220.04 43.55 o 3 7 1 90.96 88.36 25.24 o 4 7 1 167.27 195.28 30.99 o 5 7 1 19.49 18.61 12.42 o -4 8 1 104.52 125.28 13.87 o -3 8 1 172.56 146.92 25.88 o -2 8 1 381.54 431.71 43.30 o -1 8 1 169.56 168.18 21.23 o 0 8 1 62.55 102.92 24.76 o 1 8 1 169.44 188.56 19.57 o 2 8 1 381.74 390.60 30.59 o 3 8 1 168.75 182.17 29.25 o 4 8 1 103.54 125.52 20.84 o -3 9 1 157.05 237.70 67.32 o -2 9 1 23.16 37.29 16.43 o -1 9 1 33.64 37.07 16.02 o 0 9 1 62.97 69.68 15.67 o 1 9 1 33.45 42.76 14.11 o 2 9 1 22.45 15.60 13.84 o 3 9 1 153.62 186.59 45.41 o -2 10 1 19.81 20.47 8.54 o -1 10 1 36.95 38.78 18.30 o 0 10 1 0.54 -7.84 7.84 o 1 10 1 39.31 33.67 7.71 o 2 10 1 19.40 -2.53 4.84 o 1 0 2 3.51 2.61 3.61 o 2 0 2 3227.92 2683.11 44.17 o 3 0 2 1630.78 1500.33 73.06 o 4 0 2 108.54 72.02 20.88 o 5 0 2 418.16 430.16 22.90 o 6 0 2 294.83 323.23 36.60 o -6 1 2 95.47 168.94 30.11 o -5 1 2 206.93 221.97 20.25 o -4 1 2 568.55 489.62 38.73 o -3 1 2 77.21 157.55 28.37 o -2 1 2 6476.97 6271.86 125.24 o -1 1 2 1688.45 1533.10 66.51 o 0 1 2 2988.37 3556.33 28.89 o 1 1 2 1689.52 1743.70 26.67 o 2 1 2 6466.28 6056.73 68.61 o 3 1 2 74.53 79.63 22.25 o 4 1 2 566.23 502.46 48.43 o 5 1 2 205.35 210.62 20.56 o 6 1 2 97.22 102.47 21.16 o -6 2 2 41.11 95.78 25.01 o -5 2 2 552.58 620.19 39.83 o -4 2 2 69.23 79.08 15.26 o -3 2 2 825.64 836.58 58.90 o -2 2 2 2952.11 3042.18 91.26 o -1 2 2 6280.05 6979.89 86.67 o 0 2 2 156.36 164.31 9.46 o 1 2 2 6255.15 7004.24 79.62 o 2 2 2 2960.59 3377.63 69.42 o 3 2 2 828.06 873.73 61.79 o 4 2 2 67.53 72.31 14.36 o 5 2 2 554.98 619.87 38.25 o 6 2 2 42.64 118.75 25.44 o -6 3 2 129.20 185.04 65.50 o -5 3 2 231.58 369.12 46.16 o -4 3 2 177.29 187.17 16.45 o -3 3 2 42.70 145.16 30.95 o -2 3 2 2559.54 2925.25 152.57 o -1 3 2 2979.79 3439.86 59.99 o 0 3 2 607.91 771.80 44.73 o 1 3 2 2979.92 3427.54 137.77 o 2 3 2 2567.30 2801.82 91.60 o 3 3 2 42.75 114.90 30.17 o 4 3 2 178.03 210.03 17.08 o 5 3 2 233.01 361.80 29.68 o 6 3 2 131.58 172.26 26.62 o -6 4 2 2.49 62.06 18.51 o -5 4 2 630.21 639.67 36.74 o -4 4 2 35.28 131.26 15.08 o -3 4 2 668.83 700.59 60.91 o -2 4 2 27.63 161.34 23.26 o -1 4 2 2137.02 2575.75 58.42 o 0 4 2 324.68 348.45 19.70 o 1 4 2 2125.61 2591.07 62.30 o 2 4 2 27.96 115.05 42.25 o 3 4 2 666.04 725.81 62.10 o 4 4 2 33.25 100.06 16.98 o 5 4 2 631.40 660.63 36.89 o 6 4 2 2.77 9.88 13.27 o -6 5 2 381.51 338.74 45.44 o -5 5 2 88.11 128.49 29.19 o -4 5 2 452.30 370.88 29.25 o -3 5 2 468.43 472.48 26.34 o -2 5 2 204.31 263.13 27.37 o -1 5 2 337.47 450.80 38.85 o 0 5 2 25.21 132.52 40.31 o 1 5 2 339.18 443.99 27.74 o 2 5 2 203.35 249.22 27.17 o 3 5 2 466.82 481.83 40.61 o 4 5 2 453.33 373.29 28.82 o 5 5 2 89.02 86.18 25.35 o 6 5 2 384.71 373.29 28.01 o -5 6 2 213.51 245.39 30.56 o -4 6 2 41.62 46.91 23.55 o -3 6 2 100.83 158.24 34.61 o -2 6 2 136.87 129.58 16.97 o -1 6 2 646.15 725.17 52.51 o 0 6 2 13.59 39.62 10.73 o 1 6 2 645.90 717.37 37.44 o 2 6 2 139.33 188.52 17.55 o 3 6 2 100.62 115.54 29.81 o 4 6 2 41.76 50.83 21.18 o 5 6 2 213.26 216.02 29.08 o -5 7 2 451.53 469.10 21.13 o -4 7 2 72.04 60.54 21.25 o -3 7 2 291.02 308.03 39.52 o -2 7 2 264.60 294.07 29.59 o -1 7 2 347.05 396.65 23.08 o 0 7 2 22.50 56.76 25.87 o 1 7 2 345.55 410.83 23.71 o 2 7 2 264.07 303.94 29.01 o 3 7 2 296.40 327.20 40.30 o 4 7 2 71.69 84.88 22.63 o 5 7 2 455.23 487.44 32.19 o -4 8 2 34.67 64.09 11.34 o -3 8 2 88.29 70.46 21.39 o -2 8 2 543.05 591.44 59.79 o -1 8 2 208.90 211.76 20.48 o 0 8 2 241.27 305.15 50.85 o 1 8 2 210.50 201.03 20.33 o 2 8 2 540.98 557.51 47.79 o 3 8 2 89.32 119.52 26.56 o 4 8 2 34.06 49.47 15.63 o -3 9 2 768.05 814.61 63.64 o -2 9 2 78.38 75.68 18.64 o -1 9 2 104.27 106.97 22.00 o 0 9 2 8.40 26.87 13.72 o 1 9 2 103.99 93.14 17.08 o 2 9 2 79.38 89.69 20.97 o 3 9 2 769.13 767.83 25.91 o -2 10 2 36.26 7.19 7.00 o -1 10 2 16.55 24.18 9.60 o 0 10 2 0.03 -7.46 7.46 o 1 10 2 16.99 19.70 7.68 o 2 10 2 36.80 67.42 9.80 o 1 0 3 319.56 258.85 13.50 o 2 0 3 197.47 205.17 11.92 o 3 0 3 1112.59 892.48 56.64 o 4 0 3 279.13 288.36 30.45 o 5 0 3 104.94 160.61 15.93 o 6 0 3 147.75 165.46 28.61 o -6 1 3 120.30 168.01 30.95 o -5 1 3 95.47 119.20 16.59 o -4 1 3 161.28 161.68 24.12 o -3 1 3 2646.80 2583.78 98.28 o -2 1 3 1199.77 1042.81 44.10 o -1 1 3 3438.69 3039.01 115.50 o 0 1 3 1957.68 2150.63 24.07 o 1 1 3 3440.22 3280.35 40.56 o 2 1 3 1206.47 1129.23 31.07 o 3 1 3 2657.24 2621.06 96.69 o 4 1 3 161.30 145.29 23.27 o 5 1 3 97.23 111.89 17.36 o 6 1 3 122.03 139.64 23.42 o -6 2 3 275.53 324.69 36.80 o -5 2 3 27.07 98.64 24.85 o -4 2 3 397.97 393.07 24.72 o -3 2 3 725.37 750.31 55.63 o -2 2 3 291.87 334.05 32.24 o -1 2 3 730.66 761.97 29.13 o 0 2 3 5145.00 5798.48 63.03 o 1 2 3 724.88 781.77 25.46 o 2 2 3 291.25 353.37 19.74 o 3 2 3 730.49 783.62 58.51 o 4 2 3 394.74 405.68 25.00 o 5 2 3 27.70 78.35 18.31 o 6 2 3 275.53 299.06 33.60 o -6 3 3 520.28 547.16 27.82 o -5 3 3 646.65 785.01 50.67 o -4 3 3 32.66 101.86 13.50 o -3 3 3 1870.59 1943.82 94.39 o -2 3 3 1988.34 2311.32 150.53 o -1 3 3 2819.54 3379.72 59.77 o 0 3 3 8866.07 10405.57 82.87 o 1 3 3 2819.02 3566.20 72.00 o 2 3 3 1977.06 2314.59 50.52 o 3 3 3 1876.65 1858.65 93.51 o 4 3 3 31.98 66.24 12.37 o 5 3 3 640.59 672.17 37.39 o 6 3 3 522.44 547.67 42.35 o -6 4 3 370.21 393.14 34.06 o -5 4 3 333.69 394.25 37.71 o -4 4 3 502.74 542.27 32.67 o -3 4 3 456.80 494.64 51.92 o -2 4 3 1228.00 1438.93 96.76 o -1 4 3 349.64 532.80 27.68 o 0 4 3 636.63 735.36 24.33 o 1 4 3 353.17 524.40 27.89 o 2 4 3 1218.55 1276.44 79.00 o 3 4 3 458.41 520.45 54.34 o 4 4 3 502.93 491.19 28.52 o 5 4 3 334.87 375.76 29.01 o 6 4 3 370.36 350.73 31.59 o -6 5 3 9.68 86.89 25.87 o -5 5 3 414.69 405.12 42.71 o -4 5 3 37.61 83.01 17.83 o -3 5 3 24.02 41.40 12.61 o -2 5 3 360.43 392.78 36.12 o -1 5 3 512.84 523.55 35.18 o 0 5 3 2970.27 3463.13 58.23 o 1 5 3 514.47 557.47 30.81 o 2 5 3 356.21 359.11 32.37 o 3 5 3 23.51 45.08 13.53 o 4 5 3 37.96 98.21 27.21 o 5 5 3 414.53 375.45 40.82 o 6 5 3 10.99 67.63 16.39 o -5 6 3 42.41 85.00 21.61 o -4 6 3 150.18 139.34 30.64 o -3 6 3 622.36 602.67 54.33 o -2 6 3 231.11 253.96 20.73 o -1 6 3 129.97 166.53 25.44 o 0 6 3 484.13 637.97 28.30 o 1 6 3 131.71 143.85 18.60 o 2 6 3 226.90 236.54 18.80 o 3 6 3 626.75 617.50 53.24 o 4 6 3 151.23 163.74 30.54 o 5 6 3 43.46 78.80 20.39 o -5 7 3 11.47 59.68 35.72 o -4 7 3 157.44 175.69 30.08 o -3 7 3 96.22 135.72 30.07 o -2 7 3 456.14 443.23 49.45 o -1 7 3 726.30 766.08 26.50 o 0 7 3 738.46 819.07 32.43 o 1 7 3 729.98 829.96 32.78 o 2 7 3 455.59 486.41 61.30 o 3 7 3 97.62 116.27 27.98 o 4 7 3 153.82 165.79 28.90 o 5 7 3 11.67 47.32 14.72 o -4 8 3 17.76 29.23 8.96 o -3 8 3 422.13 376.28 38.89 o -2 8 3 387.62 402.83 26.88 o -1 8 3 79.17 94.16 15.56 o 0 8 3 1539.66 1571.35 68.00 o 1 8 3 77.93 86.54 19.02 o 2 8 3 390.21 401.92 30.95 o 3 8 3 425.53 383.25 39.00 o 4 8 3 18.54 8.09 12.60 o -3 9 3 246.03 341.42 93.39 o -2 9 3 117.44 127.40 22.18 o -1 9 3 20.16 -10.34 14.33 o 0 9 3 47.30 57.21 14.92 o 1 9 3 20.51 3.31 12.45 o 2 9 3 116.06 115.74 15.96 o 3 9 3 242.99 306.42 55.75 o -1 10 3 1.79 7.76 6.52 o 0 10 3 0.01 5.36 16.87 o 1 10 3 1.42 6.59 14.54 o 2 10 3 26.65 39.67 13.00 o 0 0 4 7.95 14.52 3.66 o 1 0 4 1220.31 1102.77 26.88 o 2 0 4 222.36 220.20 12.83 o 3 0 4 1253.12 1101.23 61.60 o 4 0 4 171.54 175.24 25.04 o 5 0 4 419.89 410.20 19.48 o 6 0 4 105.15 81.77 22.49 o -6 1 4 198.91 300.64 38.25 o -5 1 4 64.07 57.69 13.09 o -4 1 4 293.62 254.64 28.02 o -3 1 4 157.37 198.03 31.29 o -2 1 4 4.03 -2.51 5.81 o -1 1 4 489.01 452.98 17.60 o 0 1 4 13147.33 13843.03 67.15 o 1 1 4 482.26 432.33 27.60 o 2 1 4 3.32 9.09 6.71 o 3 1 4 154.34 195.40 29.21 o 4 1 4 291.68 295.89 19.55 o 5 1 4 65.44 79.96 14.37 o 6 1 4 197.84 216.05 29.05 o -6 2 4 219.70 232.00 20.11 o -5 2 4 207.23 222.04 25.71 o -4 2 4 141.04 132.70 16.67 o -3 2 4 1610.49 1430.05 75.24 o -2 2 4 318.53 296.35 31.43 o -1 2 4 1198.46 1311.07 37.03 o 0 2 4 5168.26 5758.31 46.81 o 1 2 4 1202.02 1382.00 32.36 o 2 2 4 315.63 304.50 17.33 o 3 2 4 1602.61 1629.93 82.49 o 4 2 4 140.32 142.42 25.01 o 5 2 4 207.63 203.02 19.58 o 6 2 4 220.77 247.48 31.76 o -6 3 4 445.28 450.24 25.52 o -5 3 4 760.11 898.80 41.79 o -4 3 4 648.30 765.09 29.02 o -3 3 4 933.97 1130.52 72.72 o -2 3 4 1771.78 2032.77 170.60 o -1 3 4 5793.53 6663.15 131.07 o 0 3 4 1303.44 1658.15 40.95 o 1 3 4 5775.18 6887.57 83.37 o 2 3 4 1766.40 1993.00 60.10 o 3 3 4 935.48 1147.21 73.43 o 4 3 4 649.39 684.83 27.69 o 5 3 4 756.15 780.76 39.83 o 6 3 4 443.33 517.19 40.88 o -6 4 4 42.80 47.09 17.41 o -5 4 4 93.92 193.93 25.70 o -4 4 4 538.22 566.62 25.86 o -3 4 4 85.81 138.92 29.82 o -2 4 4 278.46 385.91 62.13 o -1 4 4 2752.80 3114.78 85.51 o 0 4 4 437.04 472.92 19.70 o 1 4 4 2749.34 3280.21 106.36 o 2 4 4 280.69 341.86 29.31 o 3 4 4 84.89 118.39 21.05 o 4 4 4 540.87 532.03 31.77 o 5 4 4 91.80 104.10 26.95 o 6 4 4 42.18 104.79 20.29 o -6 5 4 317.17 300.04 24.61 o -5 5 4 10.88 25.31 13.11 o -4 5 4 586.75 581.75 36.29 o -3 5 4 64.19 70.65 14.39 o -2 5 4 922.37 1012.74 76.17 o -1 5 4 137.18 171.58 18.86 o 0 5 4 4527.85 5520.01 78.51 o 1 5 4 138.46 186.01 19.85 o 2 5 4 922.81 1004.63 51.12 o 3 5 4 62.44 35.50 11.16 o 4 5 4 587.24 608.10 53.71 o 5 5 4 11.36 73.11 23.40 o 6 5 4 320.71 301.71 25.46 o -5 6 4 266.80 236.76 29.07 o -4 6 4 305.13 277.49 40.30 o -3 6 4 645.23 643.59 55.33 o -2 6 4 282.56 268.62 21.29 o -1 6 4 335.42 384.60 28.40 o 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