# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' P61; 1473 Friedel pairs' _shelx_refln_list_code 4 _shelx_F_calc_maximum 537.12 _exptl_crystal_F_000 1260.00 _reflns_d_resolution_high 0.7718 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z+1/3' 'y, -x+y, z+5/6' '-x+y, -x, z+2/3' 'x-y, x, z+1/6' _cell_length_a 11.4275 _cell_length_b 11.4275 _cell_length_c 20.9322 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 5 -25 253.46 211.42 55.14 o -1 5 -25 339.60 405.36 54.20 o -1 4 -24 211.77 211.07 45.17 o 0 4 -24 99.34 214.59 37.43 o -4 5 -24 16.63 29.68 23.82 o -3 5 -24 173.56 128.82 52.44 o -2 5 -24 158.40 116.86 47.75 o -1 5 -24 9.34 4.81 29.68 o 0 5 -24 562.68 452.78 151.70 o -5 6 -24 58.45 42.46 27.25 o -4 6 -24 79.27 58.90 54.67 o -3 6 -24 29.01 46.58 44.00 o -2 6 -24 82.52 97.03 47.75 o -1 6 -24 66.07 62.10 30.53 o -3 4 -23 275.85 265.74 35.78 o -1 4 -23 216.09 194.41 45.05 o 0 4 -23 846.64 922.06 61.24 o -4 5 -23 384.93 286.74 64.94 o -3 5 -23 349.55 365.58 40.39 o -2 5 -23 317.48 363.59 56.43 o -1 5 -23 313.39 178.83 79.49 o 0 5 -23 913.93 971.01 53.61 o -5 6 -23 40.67 38.31 23.47 o -4 6 -23 294.10 253.63 31.46 o -3 6 -23 142.72 110.64 51.27 o -2 6 -23 270.55 259.68 54.73 o -1 6 -23 42.76 29.71 47.84 o 0 6 -23 239.88 278.07 41.07 o -6 7 -23 61.37 84.54 28.94 o -5 7 -23 256.13 215.89 34.25 o -4 7 -23 222.51 234.08 64.88 o -3 7 -23 246.69 190.52 52.23 o -2 7 -23 308.03 247.01 44.26 o -1 7 -23 76.24 88.23 35.34 o 0 3 -22 668.33 760.74 49.28 o -3 4 -22 35.95 40.59 37.31 o -2 4 -22 36.39 5.63 30.15 o -1 4 -22 28.11 23.35 31.44 o 0 4 -22 518.29 446.05 53.75 o -4 5 -22 941.75 967.25 42.64 o -3 5 -22 140.83 144.52 24.40 o -2 5 -22 168.59 46.03 58.08 o -1 5 -22 959.64 958.92 66.58 o 0 5 -22 83.78 127.08 34.21 o -5 6 -22 710.57 664.27 49.10 o -4 6 -22 393.62 418.47 32.14 o -3 6 -22 83.17 45.88 14.81 o -2 6 -22 388.71 361.08 71.10 o -1 6 -22 572.92 538.38 49.14 o 0 6 -22 810.62 893.35 55.43 o -6 7 -22 860.77 862.91 74.55 o -5 7 -22 200.95 168.53 28.76 o -4 7 -22 218.73 221.68 28.18 o -3 7 -22 248.99 208.43 40.87 o -2 7 -22 184.34 129.72 37.84 o -1 7 -22 815.24 852.19 67.70 o 0 7 -22 62.26 62.14 35.40 o -6 8 -22 481.11 458.30 65.65 o -5 8 -22 297.04 224.72 32.09 o -4 8 -22 170.28 98.25 38.42 o -3 8 -22 295.77 291.02 48.21 o -2 8 -22 464.15 447.61 52.28 o -1 3 -21 763.30 903.41 57.61 o 0 3 -21 17.60 -1.06 41.06 o -3 4 -21 2017.56 2018.47 87.35 o -2 4 -21 355.22 375.66 27.53 o -1 4 -21 2078.59 2124.29 128.35 o 0 4 -21 12.40 15.99 20.56 o -4 5 -21 1259.57 1275.38 54.24 o -3 5 -21 549.53 550.13 30.42 o -2 5 -21 571.22 550.95 31.10 o -1 5 -21 1299.19 1347.95 86.92 o 0 5 -21 10.33 16.88 26.93 o -5 6 -21 781.08 675.45 44.15 o -4 6 -21 479.13 499.99 52.28 o -3 6 -21 659.29 707.02 28.85 o -2 6 -21 486.26 466.33 44.31 o -1 6 -21 888.91 784.16 80.64 o 0 6 -21 113.41 107.77 35.01 o -6 7 -21 9.00 31.71 23.59 o -5 7 -21 55.53 26.87 16.67 o -4 7 -21 106.77 113.11 27.72 o -3 7 -21 93.05 93.22 30.37 o -2 7 -21 50.03 -4.60 24.65 o -1 7 -21 9.71 31.52 36.23 o 0 7 -21 94.26 53.38 28.31 o -7 8 -21 68.96 45.90 30.31 o -6 8 -21 715.91 789.06 50.75 o -5 8 -21 339.68 320.03 33.82 o -4 8 -21 632.68 554.25 32.28 o -3 8 -21 327.61 413.33 41.58 o -2 8 -21 657.41 666.47 71.65 o -1 8 -21 61.41 7.86 33.51 o 0 8 -21 22.48 9.90 22.38 o -6 9 -21 500.22 511.89 37.87 o -5 9 -21 118.89 96.27 22.92 o -4 9 -21 135.43 117.85 41.68 o -3 9 -21 465.57 506.23 50.63 o -2 3 -20 990.10 946.66 37.87 o -1 3 -20 939.95 870.55 88.93 o 0 3 -20 1085.24 1182.52 57.96 o -3 4 -20 517.46 537.92 29.76 o -2 4 -20 224.00 248.13 22.31 o -1 4 -20 518.61 497.45 38.80 o 0 4 -20 793.80 897.10 51.15 o -4 5 -20 1181.15 1217.52 51.06 o -3 5 -20 632.29 649.97 28.14 o -2 5 -20 668.93 667.80 34.87 o -1 5 -20 1115.60 1140.12 53.65 o 0 5 -20 50.72 25.62 24.69 o -5 6 -20 909.05 951.56 44.52 o -4 6 -20 636.93 696.86 34.11 o -3 6 -20 11.85 27.82 19.27 o -2 6 -20 656.58 691.06 34.81 o -1 6 -20 919.38 926.76 96.27 o 0 6 -20 723.90 597.17 42.20 o -6 7 -20 1102.04 1001.93 49.57 o -5 7 -20 387.31 496.51 32.11 o -4 7 -20 177.32 229.63 22.61 o -3 7 -20 177.53 153.55 28.99 o -2 7 -20 396.88 543.23 48.42 o -1 7 -20 1102.01 1136.21 61.33 o 0 7 -20 113.46 158.62 34.22 o -7 8 -20 836.20 865.51 61.41 o -6 8 -20 745.49 747.48 48.50 o -5 8 -20 672.88 672.82 44.47 o -4 8 -20 5.04 32.72 17.21 o -3 8 -20 684.98 744.72 52.53 o -2 8 -20 760.95 812.36 52.42 o -1 8 -20 758.64 720.25 60.34 o 0 8 -20 527.72 545.55 48.62 o -8 9 -20 261.34 284.27 65.50 o -7 9 -20 44.60 45.58 28.05 o -6 9 -20 526.79 526.85 34.23 o -5 9 -20 98.70 71.18 24.83 o -4 9 -20 110.67 110.93 33.38 o -3 9 -20 568.37 585.96 90.99 o -2 9 -20 36.96 21.81 36.40 o -1 9 -20 244.89 241.56 50.96 o -5 10 -20 113.03 130.82 77.20 o 0 2 -19 900.49 1064.02 51.39 o -2 3 -19 803.28 735.36 44.58 o -1 3 -19 664.09 614.90 50.45 o 0 3 -19 1972.61 2051.59 60.30 o -3 4 -19 297.89 363.56 25.74 o -2 4 -19 985.94 940.96 34.51 o -1 4 -19 297.13 362.51 53.63 o 0 4 -19 2075.91 2059.31 62.98 o -4 5 -19 784.51 769.36 44.50 o -3 5 -19 1714.79 1747.48 44.89 o -2 5 -19 1724.27 1724.53 41.37 o -1 5 -19 913.08 813.76 41.70 o 0 5 -19 1416.85 1427.88 49.83 o -5 6 -19 159.13 126.96 34.41 o -4 6 -19 890.89 949.62 36.80 o -3 6 -19 144.59 162.50 25.36 o -2 6 -19 839.65 868.66 32.15 o -1 6 -19 208.48 183.11 25.06 o 0 6 -19 20.20 34.20 29.45 o -6 7 -19 519.75 536.70 55.57 o -5 7 -19 1157.39 1126.61 40.25 o -4 7 -19 334.14 304.58 25.54 o -3 7 -19 317.19 300.53 35.26 o -2 7 -19 1067.54 1020.34 35.34 o -1 7 -19 527.02 591.59 51.32 o 0 7 -19 100.95 89.54 35.45 o -7 8 -19 161.88 171.80 40.58 o -6 8 -19 128.14 157.63 21.99 o -5 8 -19 497.48 489.07 29.24 o -4 8 -19 74.45 61.35 19.45 o -3 8 -19 512.41 451.06 35.41 o -2 8 -19 148.14 156.86 40.25 o -1 8 -19 146.96 128.52 32.42 o 0 8 -19 11.21 10.97 25.97 o -8 9 -19 117.85 51.35 46.52 o -7 9 -19 139.72 136.14 35.83 o -6 9 -19 387.12 437.40 36.26 o -5 9 -19 1017.09 1079.29 40.55 o -4 9 -19 996.43 1063.50 54.22 o -3 9 -19 348.13 371.37 45.78 o -2 9 -19 159.15 189.98 39.80 o -1 9 -19 125.83 44.51 41.24 o 0 9 -19 324.86 337.15 51.45 o -7 10 -19 448.61 444.43 45.48 o -6 10 -19 27.79 43.20 30.81 o -5 10 -19 496.97 502.18 39.78 o -4 10 -19 25.22 10.21 39.63 o -3 10 -19 517.97 511.58 59.95 o -1 2 -18 2638.60 2834.82 95.62 o 0 2 -18 5290.34 6120.87 185.37 o -2 3 -18 88.19 81.41 24.76 o -1 3 -18 131.22 139.10 14.62 o 0 3 -18 25.19 29.44 18.43 o -3 4 -18 626.32 607.70 35.12 o -2 4 -18 74.42 31.63 14.96 o -1 4 -18 555.76 495.74 24.79 o 0 4 -18 610.67 718.75 37.29 o -4 5 -18 230.56 275.19 21.18 o -3 5 -18 1284.28 1327.85 40.03 o -2 5 -18 1179.77 1177.00 41.23 o -1 5 -18 224.96 252.22 18.54 o 0 5 -18 2091.48 2164.64 64.11 o -5 6 -18 178.68 159.34 19.52 o -4 6 -18 168.81 160.60 19.36 o -3 6 -18 628.65 568.94 32.01 o -2 6 -18 125.92 140.24 16.34 o -1 6 -18 236.89 192.66 15.24 o 0 6 -18 162.60 131.25 28.27 o -6 7 -18 299.77 359.21 23.34 o -5 7 -18 1879.59 2044.84 46.96 o -4 7 -18 505.89 472.86 30.46 o -3 7 -18 416.96 430.08 31.78 o -2 7 -18 1956.95 2019.30 47.23 o -1 7 -18 267.36 348.64 34.25 o 0 7 -18 4858.35 5064.23 110.30 o -7 8 -18 71.42 93.62 23.36 o -6 8 -18 82.85 69.43 19.89 o -5 8 -18 263.09 287.01 26.58 o -4 8 -18 116.05 75.56 21.03 o -3 8 -18 225.33 264.12 28.41 o -2 8 -18 128.90 119.46 14.95 o -1 8 -18 72.16 113.52 32.78 o 0 8 -18 50.04 -0.36 35.91 o -8 9 -18 187.32 143.91 77.28 o -7 9 -18 636.43 574.49 35.15 o -6 9 -18 5.68 25.34 25.28 o -5 9 -18 428.38 377.77 35.31 o -4 9 -18 418.92 353.66 38.09 o -3 9 -18 7.62 27.83 20.57 o -2 9 -18 694.10 569.28 64.12 o -1 9 -18 173.40 130.06 45.31 o 0 9 -18 1949.58 2042.36 78.94 o -9 10 -18 67.40 38.03 40.06 o -8 10 -18 53.39 18.15 24.41 o -7 10 -18 125.21 75.84 23.10 o -6 10 -18 717.36 785.45 38.30 o -5 10 -18 507.61 569.41 36.19 o -4 10 -18 675.95 692.03 46.96 o -3 10 -18 109.75 65.12 35.94 o -2 10 -18 40.08 16.29 31.61 o -1 10 -18 73.85 68.28 37.60 o -6 11 -18 38.16 34.83 22.14 o -5 11 -18 44.97 30.59 21.38 o -1 2 -17 980.46 1138.67 33.36 o 0 2 -17 1845.22 2208.18 71.92 o -2 3 -17 290.03 259.86 25.93 o -1 3 -17 373.79 346.93 21.62 o 0 3 -17 3075.66 3425.59 64.41 o -3 4 -17 692.84 737.87 29.53 o -2 4 -17 170.95 116.92 20.97 o -1 4 -17 533.85 585.42 36.33 o 0 4 -17 1798.71 1993.40 50.36 o -4 5 -17 1271.72 1436.10 33.84 o -3 5 -17 897.47 814.17 37.64 o -2 5 -17 871.73 791.80 29.87 o -1 5 -17 1113.67 1223.63 27.96 o 0 5 -17 227.28 248.11 28.65 o -5 6 -17 383.85 350.74 22.38 o -4 6 -17 1099.71 1216.02 35.59 o -3 6 -17 601.93 737.61 30.97 o -2 6 -17 1060.81 1158.66 29.92 o -1 6 -17 407.37 389.82 19.03 o 0 6 -17 314.41 284.55 32.98 o -6 7 -17 373.18 376.04 23.33 o -5 7 -17 546.87 626.10 33.78 o -4 7 -17 435.81 506.60 30.35 o -3 7 -17 433.89 474.65 24.74 o -2 7 -17 625.10 674.99 24.59 o -1 7 -17 417.90 417.64 34.29 o 0 7 -17 316.93 317.43 50.81 o -7 8 -17 114.20 100.28 21.78 o -6 8 -17 117.93 77.89 21.12 o -5 8 -17 188.03 169.77 21.88 o -4 8 -17 8.35 24.94 18.56 o -3 8 -17 154.27 134.71 20.53 o -2 8 -17 134.93 90.35 23.08 o -1 8 -17 114.74 121.38 29.18 o 0 8 -17 2.52 10.75 18.23 o -8 9 -17 60.11 51.58 24.23 o -7 9 -17 520.54 512.57 26.81 o -6 9 -17 634.62 656.06 29.12 o -5 9 -17 1231.95 1413.51 52.47 o -4 9 -17 1338.67 1387.37 52.56 o -3 9 -17 592.55 634.34 39.72 o -2 9 -17 478.01 441.54 34.41 o -1 9 -17 54.09 14.44 24.06 o 0 9 -17 430.77 412.78 40.68 o -9 10 -17 459.99 490.03 47.58 o -8 10 -17 186.87 225.74 45.84 o -7 10 -17 301.52 207.30 36.80 o -6 10 -17 31.64 31.58 17.66 o -5 10 -17 420.52 430.33 28.67 o -4 10 -17 33.22 43.02 24.08 o -3 10 -17 259.26 181.51 34.43 o -2 10 -17 235.48 124.31 79.99 o -1 10 -17 441.90 506.42 41.68 o -8 11 -17 39.36 12.02 23.73 o -7 11 -17 553.52 554.57 34.27 o -6 11 -17 200.54 166.57 35.06 o -5 11 -17 214.29 214.63 27.76 o -4 11 -17 526.73 462.97 36.34 o -3 11 -17 49.83 31.10 31.78 o -1 2 -16 1065.04 1112.99 38.41 o 0 2 -16 1641.05 1790.13 39.40 o -2 3 -16 1194.20 1201.31 30.62 o -1 3 -16 1038.83 1036.64 30.16 o 0 3 -16 25.34 25.84 16.11 o -3 4 -16 292.44 241.52 17.81 o -2 4 -16 19.84 29.12 14.94 o -1 4 -16 290.41 204.71 13.85 o 0 4 -16 2398.60 2561.67 71.11 o -4 5 -16 2475.58 2789.82 51.70 o -3 5 -16 464.27 429.56 27.42 o -2 5 -16 515.84 436.28 21.80 o -1 5 -16 2467.62 2699.52 45.58 o 0 5 -16 80.12 37.88 26.87 o -5 6 -16 766.83 688.63 36.28 o -4 6 -16 819.18 850.07 30.42 o -3 6 -16 77.01 62.49 23.26 o -2 6 -16 866.16 883.81 27.42 o -1 6 -16 545.75 493.86 39.90 o 0 6 -16 704.21 764.55 53.22 o -6 7 -16 1292.35 1223.36 33.98 o -5 7 -16 403.39 508.56 42.01 o -4 7 -16 365.50 322.69 25.29 o -3 7 -16 506.96 443.19 26.92 o -2 7 -16 400.81 485.91 28.15 o -1 7 -16 1190.04 1155.57 52.04 o 0 7 -16 190.83 208.68 14.47 o -7 8 -16 756.41 734.52 33.43 o -6 8 -16 862.40 830.71 28.85 o -5 8 -16 650.05 680.24 35.03 o -4 8 -16 36.00 31.98 15.57 o -3 8 -16 730.62 728.62 38.22 o -2 8 -16 781.07 712.99 28.34 o -1 8 -16 908.09 884.74 29.48 o 0 8 -16 608.52 664.45 54.05 o -8 9 -16 375.84 414.81 35.78 o -7 9 -16 46.32 39.79 17.22 o -6 9 -16 790.12 845.09 33.40 o -5 9 -16 204.98 213.63 26.74 o -4 9 -16 162.52 168.81 22.47 o -3 9 -16 788.97 807.02 36.06 o -2 9 -16 52.00 46.09 15.22 o -1 9 -16 255.00 298.40 42.19 o 0 9 -16 62.25 23.28 25.60 o -9 10 -16 174.55 127.70 39.94 o -8 10 -16 134.27 94.99 31.07 o -7 10 -16 518.16 545.70 30.19 o -6 10 -16 105.76 113.10 23.11 o -5 10 -16 138.77 132.91 24.14 o -4 10 -16 108.87 119.03 19.54 o -3 10 -16 528.82 630.76 57.56 o -2 10 -16 138.13 117.66 30.41 o -1 10 -16 131.12 91.98 40.30 o 0 10 -16 238.61 161.55 47.45 o -9 11 -16 254.07 154.96 47.32 o -8 11 -16 140.75 97.64 35.35 o -7 11 -16 210.38 198.57 25.29 o -6 11 -16 147.56 92.64 24.79 o -5 11 -16 179.64 93.77 22.67 o -4 11 -16 204.88 207.91 29.97 o -3 11 -16 137.39 157.33 44.07 o -2 11 -16 310.01 187.59 43.66 o 0 1 -15 1072.50 699.61 37.66 o -1 2 -15 708.27 771.99 25.94 o 0 2 -15 795.52 764.34 31.54 o -2 3 -15 875.68 957.58 25.08 o -1 3 -15 1098.38 1174.12 27.95 o 0 3 -15 333.82 324.26 26.45 o -3 4 -15 1906.79 1872.09 75.02 o -2 4 -15 514.37 547.07 23.60 o -1 4 -15 2526.11 2484.78 40.46 o 0 4 -15 94.88 78.94 15.27 o -4 5 -15 1458.39 1524.99 37.63 o -3 5 -15 1435.13 1601.29 36.62 o -2 5 -15 1663.43 1839.92 39.02 o -1 5 -15 1619.20 1710.60 31.65 o 0 5 -15 247.67 144.91 15.00 o -5 6 -15 837.14 827.38 36.72 o -4 6 -15 1185.37 1227.45 42.89 o -3 6 -15 391.66 441.94 27.36 o -2 6 -15 970.47 1005.79 32.87 o -1 6 -15 874.34 971.86 23.00 o 0 6 -15 351.95 406.41 21.21 o -6 7 -15 37.73 42.59 13.78 o -5 7 -15 96.09 103.39 17.43 o -4 7 -15 265.30 301.61 19.63 o -3 7 -15 294.20 303.40 22.84 o -2 7 -15 78.49 86.34 15.16 o -1 7 -15 37.02 43.75 14.43 o 0 7 -15 279.76 174.54 10.87 o -7 8 -15 131.58 102.01 22.17 o -6 8 -15 895.96 885.22 29.14 o -5 8 -15 367.55 356.03 24.32 o -4 8 -15 612.73 547.76 32.10 o -3 8 -15 363.54 319.40 20.90 o -2 8 -15 779.33 772.52 28.63 o -1 8 -15 115.73 79.32 13.63 o 0 8 -15 102.99 111.64 9.74 o -8 9 -15 574.23 536.92 26.21 o -7 9 -15 50.01 46.67 18.28 o -6 9 -15 947.50 1076.63 36.25 o -5 9 -15 172.12 108.54 19.54 o -4 9 -15 205.05 131.94 21.95 o -3 9 -15 858.54 946.83 37.63 o -2 9 -15 52.69 63.09 27.02 o -1 9 -15 755.47 742.43 44.22 o 0 9 -15 133.39 72.05 27.04 o -9 10 -15 456.63 428.93 45.29 o -8 10 -15 248.94 179.61 30.55 o -7 10 -15 248.48 183.27 23.46 o -6 10 -15 996.92 1062.12 43.50 o -5 10 -15 1300.55 1414.40 55.10 o -4 10 -15 1102.99 1189.48 41.32 o -3 10 -15 203.66 181.42 23.10 o -2 10 -15 289.21 206.62 34.79 o -1 10 -15 497.40 453.92 39.15 o 0 10 -15 96.65 51.48 51.30 o -10 11 -15 1121.48 1083.58 57.55 o -9 11 -15 160.59 128.04 38.63 o -8 11 -15 958.38 871.07 41.68 o -7 11 -15 294.14 250.56 30.91 o -6 11 -15 540.44 445.79 35.92 o -5 11 -15 542.90 424.63 39.43 o -4 11 -15 294.38 314.78 28.25 o -3 11 -15 911.58 851.27 52.37 o -2 11 -15 139.02 147.23 38.63 o -1 11 -15 1010.38 1031.25 56.45 o -8 12 -15 622.73 627.85 37.03 o -7 12 -15 25.94 25.19 20.78 o -6 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