# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' NB-P-S/RBI,AGI' _shelx_refln_list_code 4 _shelx_F_calc_maximum 276.18 _exptl_crystal_F_000 588.75 _reflns_d_resolution_high 0.7703 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.0112 _cell_length_b 7.1961 _cell_length_c 12.9069 _cell_angle_alpha 89.508 _cell_angle_beta 76.238 _cell_angle_gamma 89.393 _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 0 0 16585.21 17316.88 93.31 o 2 0 0 6607.24 6823.46 92.79 o 3 0 0 4770.95 4739.53 94.81 o 4 0 0 46610.87 45469.93 593.83 o 5 0 0 3475.60 3563.12 160.97 o 6 0 0 1185.54 1215.96 91.19 o 7 0 0 4340.56 4419.31 155.86 o 8 0 0 3822.21 3810.96 161.30 o -8 1 0 3008.51 2758.69 148.10 o -7 1 0 8813.94 8706.10 208.82 o -6 1 0 3694.37 3580.64 131.62 o -5 1 0 4437.76 4530.17 128.66 o -4 1 0 2237.25 2594.79 184.17 o -3 1 0 15905.71 15746.67 162.00 o -2 1 0 7408.20 7817.02 98.44 o -1 1 0 23497.40 23166.76 125.10 o 0 1 0 11012.24 11324.38 89.18 o 1 1 0 33339.74 32423.39 149.36 o 2 1 0 3595.05 3906.48 95.71 o 3 1 0 28886.70 28584.64 218.40 o 4 1 0 13946.82 13696.20 178.93 o 5 1 0 2013.82 2211.61 99.45 o 7 1 0 9802.16 9781.25 220.46 o 8 1 0 10693.01 10539.85 412.57 o -8 2 0 1.98 76.86 113.11 o -7 2 0 5058.18 5005.90 173.29 o -6 2 0 19337.05 19124.54 276.86 o -5 2 0 2992.22 3002.08 220.42 o -4 2 0 8432.58 8581.94 152.79 o -3 2 0 3517.80 3616.37 95.36 o -2 2 0 39257.34 38693.48 230.72 o -1 2 0 922.60 913.05 53.66 o 0 2 0 40134.63 38551.85 563.38 o 1 2 0 45.60 135.55 43.57 o 2 2 0 11467.41 11385.09 131.25 o 3 2 0 3754.48 3924.67 262.48 o 4 2 0 12993.41 12774.01 422.72 o 5 2 0 647.31 679.91 76.39 o 6 2 0 1650.41 1545.55 102.53 o 7 2 0 1219.90 1244.52 105.38 o 8 2 0 2069.13 2372.13 139.97 o -8 3 0 303.55 223.69 90.71 o -7 3 0 430.39 173.28 100.06 o -6 3 0 690.47 789.87 85.03 o -5 3 0 112.64 200.12 97.16 o -4 3 0 3304.51 3398.22 112.78 o -3 3 0 11973.40 12095.50 387.91 o -2 3 0 13.38 57.74 47.14 o -1 3 0 20.87 142.95 45.08 o 0 3 0 12595.17 12874.79 164.59 o 1 3 0 21199.55 21129.54 332.08 o 2 3 0 1868.76 2008.36 76.39 o 3 3 0 2941.89 2938.46 95.35 o 4 3 0 121.61 116.77 58.79 o 5 3 0 2830.39 3003.25 118.83 o 6 3 0 1028.69 956.13 91.19 o 7 3 0 307.83 365.55 184.89 o 8 3 0 138.95 60.56 90.71 o -7 4 0 0.15 8.70 76.82 o -6 4 0 3315.10 3465.82 143.55 o -5 4 0 497.19 431.00 79.96 o -4 4 0 7.11 46.40 88.46 o -3 4 0 551.08 605.58 67.16 o -2 4 0 15723.32 15386.05 196.88 o -1 4 0 15331.20 15259.13 181.50 o 0 4 0 4765.15 4830.14 107.65 o 1 4 0 1698.49 1591.66 75.32 o 2 4 0 2137.40 2315.96 88.69 o 3 4 0 11219.34 11008.03 178.41 o 4 4 0 3566.44 3534.55 158.07 o 5 4 0 34.05 285.68 94.26 o 6 4 0 72.01 140.83 70.10 o 7 4 0 1725.25 1618.01 124.56 o 8 4 0 1584.56 1695.24 247.25 o -7 5 0 4804.94 4931.81 187.62 o -6 5 0 2275.59 2378.18 130.18 o -4 5 0 7578.47 7486.32 177.91 o -3 5 0 151.85 155.17 62.55 o -2 5 0 1323.21 1419.24 87.01 o -1 5 0 4.64 117.46 82.66 o 0 5 0 6905.10 6602.51 143.56 o 1 5 0 1932.04 2089.96 94.98 o 2 5 0 1567.10 1677.77 112.39 o 3 5 0 4947.07 4936.71 160.24 o 4 5 0 1915.98 1855.57 186.34 o 5 5 0 2181.27 2049.08 116.88 o 6 5 0 10.04 76.40 74.52 o 7 5 0 5587.00 5406.69 196.31 o -6 6 0 527.24 581.66 108.76 o -5 6 0 1462.46 1214.38 219.70 o -4 6 0 2827.12 2890.04 220.42 o -3 6 0 12428.81 12318.32 228.66 o -2 6 0 520.16 369.15 74.83 o -1 6 0 8250.76 8458.70 178.42 o 0 6 0 5730.28 5630.04 151.67 o 1 6 0 10304.47 10304.71 199.88 o 2 6 0 3011.62 2931.58 120.88 o 3 6 0 14774.12 15023.09 285.68 o 4 6 0 6511.84 6520.64 177.39 o 5 6 0 746.51 656.66 96.32 o 6 6 0 1002.92 1259.92 107.12 o -5 7 0 44.39 39.15 117.46 o -4 7 0 7360.16 7527.75 206.46 o -3 7 0 6345.74 6451.73 256.68 o -2 7 0 1746.18 1859.01 111.17 o -1 7 0 1114.13 1086.01 120.36 o 0 7 0 3667.96 3636.69 137.85 o 1 7 0 3439.20 3471.73 138.43 o 2 7 0 2813.34 2900.94 132.79 o 3 7 0 544.29 525.11 88.02 o 4 7 0 3353.46 3637.59 153.80 o 5 7 0 3514.78 3624.09 164.06 o -4 8 0 2021.83 1906.94 459.70 o -3 8 0 11026.29 10958.83 327.01 o -2 8 0 5619.65 5485.47 184.98 o -1 8 0 4209.56 4300.90 161.48 o 0 8 0 2966.87 2700.58 137.30 o 1 8 0 7311.66 7194.71 204.05 o 2 8 0 901.07 818.26 100.43 o 3 8 0 993.03 1104.05 166.77 o 4 8 0 2359.66 2212.48 137.91 o -2 9 0 1772.30 1721.40 135.86 o -1 9 0 425.14 152.94 143.56 o 0 9 0 1886.69 1822.21 264.65 o 1 9 0 1376.59 1240.02 118.40 o 2 9 0 522.83 616.06 106.10 o -2 -9 1 827.15 925.19 159.52 o -1 -9 1 670.71 946.94 153.72 o 0 -9 1 1438.61 1487.85 172.57 o 1 -9 1 1123.09 965.79 168.22 o 2 -9 1 1221.41 1089.06 169.67 o -3 -8 1 100.08 288.58 123.26 o -2 -8 1 110.84 27.55 108.76 o -1 -8 1 0.64 139.21 111.66 o 1 -8 1 311.65 60.91 118.91 o 3 -8 1 350.08 384.29 129.06 o 4 -8 1 66.78 175.47 124.71 o -5 -7 1 709.78 683.02 147.91 o -4 -7 1 871.65 980.30 145.01 o -3 -7 1 92.62 165.32 108.76 o -2 -7 1 1294.82 1273.23 145.01 o -1 -7 1 213.07 236.37 102.96 o 0 -7 1 1429.42 1540.05 146.46 o 2 -7 1 441.63 420.54 120.36 o 3 -7 1 795.70 687.37 129.06 o 5 -7 1 232.09 391.54 133.41 o -6 -6 1 574.57 472.75 146.46 o -5 -6 1 1632.16 1682.17 166.77 o -3 -6 1 468.61 350.93 108.76 o -2 -6 1 2322.54 2268.02 158.07 o -1 -6 1 1666.41 1802.53 145.01 o 0 -6 1 705.74 880.24 110.21 o 1 -6 1 67.29 60.91 89.91 o 2 -6 1 394.91 435.04 102.96 o 3 -6 1 72.14 166.77 98.61 o 4 -6 1 45.35 37.70 98.61 o 5 -6 1 624.65 683.02 127.61 o 6 -6 1 489.49 445.19 143.56 o -6 -5 1 563.25 522.05 129.06 o -4 -5 1 684.27 736.67 114.56 o -3 -5 1 932.55 922.29 116.01 o -2 -5 1 1914.94 2020.05 134.86 o -1 -5 1 1743.24 2154.91 131.96 o 0 -5 1 2883.68 3175.81 149.36 o 1 -5 1 9359.00 9517.28 234.92 o 2 -5 1 6540.84 6300.87 211.72 o 3 -5 1 1419.47 1252.92 129.06 o 4 -5 1 652.45 524.95 114.56 o 5 -5 1 898.44 991.90 133.41 o 6 -5 1 4450.17 4552.00 229.12 o 7 -5 1 858.60 768.58 153.72 o -7 -4 1 3078.69 2917.69 205.92 o -6 -4 1 2038.59 1818.48 166.77 o -5 -4 1 4211.88 4251.82 200.12 o -4 -4 1 1133.25 1294.98 121.81 o -3 -4 1 965.51 774.38 105.86 o -2 -4 1 463.87 651.11 87.01 o -1 -4 1 1897.28 1966.39 114.56 o 0 -4 1 3476.35 3752.97 142.11 o 1 -4 1 1839.59 1941.74 110.21 o 2 -4 1 862.52 916.49 95.71 o 3 -4 1 3078.36 3020.65 150.81 o 4 -4 1 1468.83 1416.79 130.51 o 5 -4 1 1279.40 1193.47 134.86 o 7 -4 1 2671.34 2559.50 197.22 o 8 -4 1 1490.70 1302.23 165.32 o -8 -3 1 1053.53 1116.61 166.77 o -7 -3 1 352.47 220.42 110.21 o -6 -3 1 1435.24 1599.51 149.36 o -5 -3 1 2933.60 2914.79 165.32 o -4 -3 1 11315.40 11392.32 265.38 o -3 -3 1 3922.74 4024.15 152.26 o -2 -3 1 1068.88 891.84 84.11 o -1 -3 1 3837.66 4005.29 126.16 o 0 -3 1 19318.45 19088.22 240.72 o 1 -3 1 11379.30 11422.77 195.77 o 2 -3 1 4505.04 4428.73 143.56 o 3 -3 1 2679.00 3038.05 131.96 o 4 -3 1 10822.01 10449.73 246.52 o 5 -3 1 737.70 812.08 116.01 o 6 -3 1 699.50 643.86 123.26 o 8 -3 1 1953.12 2327.48 200.12 o -8 -2 1 813.10 712.02 143.56 o -7 -2 1 2779.27 2633.46 195.77 o -6 -2 1 90.08 124.71 100.06 o -5 -2 1 540.35 611.96 104.41 o -4 -2 1 1718.55 1893.89 118.91 o -3 -2 1 4721.29 4828.97 149.36 o -2 -2 1 56.29 40.60 63.81 o -1 -2 1 116.33 68.16 60.91 o 0 -2 1 75.14 204.47 59.46 o 1 -2 1 1099.40 971.60 75.41 o 2 -2 1 118.11 49.30 60.91 o 3 -2 1 9876.01 9760.91 197.22 o 4 -2 1 3082.63 3110.56 143.56 o 5 -2 1 2780.98 2645.06 153.72 o 6 -2 1 149.42 53.66 94.26 o 7 -2 1 3546.17 3551.40 208.82 o 8 -2 1 676.76 675.77 142.11 o -8 -1 1 727.38 758.42 150.81 o -7 -1 1 491.35 603.26 120.36 o -6 -1 1 721.98 629.36 118.91 o -5 -1 1 807.53 890.39 111.66 o -4 -1 1 7240.37 7491.44 194.32 o -3 -1 1 3617.66 3979.19 130.51 o -2 -1 1 5189.54 5194.41 126.16 o -1 -1 1 3323.01 3866.08 88.46 o 0 -1 1 9874.44 9829.07 107.31 o 1 -1 1 462.93 388.64 50.75 o 4 -1 1 6683.64 6675.01 184.17 o 5 -1 1 69.51 15.95 82.66 o 7 -1 1 704.42 539.45 118.91 o 8 -1 1 432.51 442.29 124.71 o -7 0 1 2.94 55.11 102.96 o -6 0 1 2456.99 2756.72 169.67 o -5 0 1 776.56 857.03 108.76 o -4 0 1 223.73 176.92 72.51 o -3 0 1 1198.94 1152.86 89.91 o -2 0 1 665.39 520.60 68.16 o -1 0 1 12.92 46.40 42.05 o 0 0 1 1231.64 1273.23 30.45 o 1 0 1 3377.17 3551.40 69.61 o 2 0 1 732.58 761.32 69.61 o 3 0 1 343.66 227.67 66.71 o 4 0 1 1208.98 1279.03 101.51 o 5 0 1 2794.59 2872.73 146.46 o 6 0 1 111.86 81.21 92.81 o 7 0 1 961.31 735.22 134.86 o 8 0 1 532.24 619.21 130.51 o -8 1 1 28.19 68.16 117.46 o -6 1 1 414.29 439.39 110.21 o -5 1 1 217.51 210.27 94.26 o -4 1 1 512.41 519.15 91.36 o -3 1 1 3176.01 3254.12 123.26 o -2 1 1 1850.67 1912.74 91.36 o -1 1 1 545.69 523.50 56.56 o 0 1 1 743.67 826.58 47.85 o 1 1 1 14310.70 14440.52 139.21 o 2 1 1 223.75 168.22 62.36 o 3 1 1 9624.24 9536.14 187.07 o 4 1 1 2010.54 2182.46 120.36 o 5 1 1 4994.79 5487.34 191.42 o 6 1 1 3.26 37.70 88.46 o 7 1 1 1313.69 1305.13 146.46 o -8 2 1 1763.36 1808.33 179.82 o -7 2 1 2550.11 2643.61 184.17 o -6 2 1 890.70 839.63 127.61 o -4 2 1 7301.73 7545.09 208.82 o -3 2 1 4147.27 4273.57 146.46 o -2 2 1 5487.28 5442.38 140.66 o -1 2 1 542.23 548.15 68.16 o 0 2 1 3450.81 3204.81 98.61 o 1 2 1 1109.63 1184.77 76.86 o 2 2 1 1507.69 1590.81 89.91 o 3 2 1 629.27 590.21 81.21 o 4 2 1 8601.68 8168.65 210.27 o 5 2 1 3.07 15.95 84.11 o 6 2 1 645.32 455.34 117.46 o 7 2 1 692.51 597.46 137.76 o 8 2 1 2471.61 2689.61 145.99 o -8 3 1 1047.73 1219.57 168.22 o -7 3 1 656.69 817.88 137.76 o -6 3 1 89.87 232.02 104.41 o -5 3 1 2201.30 2363.73 153.72 o -4 3 1 4391.83 4201.06 176.92 o -3 3 1 12247.27 12052.13 246.52 o -2 3 1 566.61 640.96 79.76 o -1 3 1 15904.12 15599.18 227.67 o 0 3 1 11703.68 11656.24 197.22 o 1 3 1 13973.62 13909.77 216.07 o 2 3 1 56.29 29.00 66.71 o 3 3 1 6597.25 6548.84 181.27 o 4 3 1 6172.59 6099.30 194.32 o 5 3 1 7284.55 6996.94 229.12 o 6 3 1 162.77 71.06 92.81 o 7 3 1 1791.42 1991.05 171.12 o 8 3 1 672.77 426.34 140.66 o -7 4 1 1143.90 1250.02 153.72 o -6 4 1 368.48 342.23 111.66 o -4 4 1 4949.35 5480.09 203.02 o -3 4 1 654.73 491.60 95.71 o -2 4 1 3155.10 3257.02 142.11 o -1 4 1 7.47 85.56 68.16 o 0 4 1 7629.68 7504.49 187.07 o 1 4 1 837.87 857.03 87.01 o 2 4 1 2098.04 2156.36 123.26 o 4 4 1 2904.10 3067.05 160.97 o 5 4 1 1084.85 1087.61 129.06 o 6 4 1 3467.66 3573.15 203.02 o 7 4 1 1744.87 1754.67 176.92 o 8 4 1 1786.32 1585.01 182.72 o -7 5 1 1667.29 1624.16 176.92 o -6 5 1 2034.61 1651.71 178.37 o -5 5 1 5316.39 5561.30 240.72 o -3 5 1 2893.61 3110.56 166.77 o -2 5 1 2226.21 2230.32 137.76 o -1 5 1 14065.56 13825.66 284.23 o 0 5 1 2344.02 2394.19 137.76 o 1 5 1 3917.58 4008.19 168.22 o 2 5 1 476.35 432.14 94.26 o 3 5 1 2045.24 2175.21 146.46 o 4 5 1 157.03 220.42 92.81 o 5 5 1 551.97 553.95 118.91 o 6 5 1 17.39 171.12 108.76 o 7 5 1 522.88 707.67 146.46 o -6 6 1 1722.08 1796.73 179.82 o -5 6 1 108.00 220.42 105.86 o -3 6 1 1473.92 1216.67 136.31 o -2 6 1 992.10 1164.46 127.61 o -1 6 1 3.61 18.85 95.71 o 0 6 1 898.68 707.67 113.11 o 1 6 1 622.88 878.79 113.11 o 2 6 1 3186.06 2984.39 176.92 o 3 6 1 74.85 123.26 97.16 o 4 6 1 66.82 68.16 100.06 o 5 6 1 352.32 311.78 116.01 o 6 6 1 1175.54 1170.26 159.52 o -5 7 1 1664.22 1532.80 182.72 o -4 7 1 577.98 562.66 137.76 o -3 7 1 926.98 868.64 134.86 o -2 7 1 471.50 511.90 120.36 o -1 7 1 215.87 420.54 108.76 o 0 7 1 2593.54 2540.65 171.12 o 2 7 1 1034.00 781.63 131.96 o 3 7 1 75.57 40.60 107.31 o 4 7 1 1410.09 1261.62 159.52 o 5 7 1 335.19 375.59 130.51 o -3 8 1 827.31 719.27 149.36 o -2 8 1 140.22 184.17 113.11 o -1 8 1 328.38 359.64 116.01 o 0 8 1 308.33 181.27 123.26 o 1 8 1 80.46 17.40 108.76 o 2 8 1 237.05 305.98 124.71 o 4 8 1 28.21 182.72 129.06 o -2 9 1 1019.56 1100.66 168.22 o -1 9 1 1429.09 1673.46 172.57 o 0 9 1 1990.01 2289.77 194.32 o 1 9 1 854.60 758.42 158.07 o 2 9 1 538.66 494.50 146.46 o -1 -9 2 100.38 249.42 130.51 o 0 -9 2 1393.15 1727.12 179.82 o 1 -9 2 147.11 332.08 129.06 o -4 -8 2 465.55 569.91 152.26 o -2 -8 2 1430.35 1315.28 162.42 o -1 -8 2 2489.54 2711.77 185.62 o 0 -8 2 2726.83 2862.58 200.12 o 1 -8 2 270.83 255.23 123.26 o 2 -8 2 2294.89 2065.00 181.27 o 3 -8 2 289.34 220.42 126.16 o 4 -8 2 1511.55 1451.59 174.02 o -5 -7 2 51.86 60.91 117.46 o -4 -7 2 466.84 542.35 131.96 o -3 -7 2 79.89 59.46 101.51 o -2 -7 2 101.15 110.21 104.41 o -1 -7 2 87.67 134.86 102.96 o 0 -7 2 3773.98 4009.64 204.47 o 1 -7 2 89.83 126.16 100.06 o 2 -7 2 19.87 76.86 101.51 o 3 -7 2 365.36 287.13 118.91 o 4 -7 2 371.28 88.46 124.71 o 5 -7 2 245.79 262.48 134.86 o -6 -6 2 1409.44 1645.91 178.37 o -5 -6 2 228.49 375.59 116.01 o -4 -6 2 992.31 996.25 143.56 o -3 -6 2 323.97 187.07 107.31 o -2 -6 2 156.15 118.91 100.06 o -1 -6 2 2346.15 2473.94 156.62 o 0 -6 2 33.05 200.12 94.26 o 1 -6 2 222.36 60.91 97.16 o 2 -6 2 147.73 39.15 97.16 o 3 -6 2 4234.87 4032.85 195.77 o 4 -6 2 182.19 305.98 110.21 o 5 -6 2 1319.39 1183.32 147.91 o 6 -6 2 58.49 192.87 116.01 o -7 -5 2 26.15 252.32 124.71 o -6 -5 2 1516.17 1586.46 171.12 o -4 -5 2 87.27 104.41 98.61 o -3 -5 2 236.76 213.17 101.51 o -2 -5 2 1228.29 1151.41 118.91 o -1 -5 2 2512.54 2513.10 146.46 o 1 -5 2 455.31 478.55 94.26 o 2 -5 2 3525.30 3541.25 163.87 o 6 -5 2 363.03 326.28 127.61 o 7 -5 2 314.75 137.76 127.61 o -7 -4 2 63.15 10.15 117.46 o -4 -4 2 322.57 404.59 101.51 o -3 -4 2 4278.95 4275.02 178.37 o -2 -4 2 407.62 320.48 87.01 o -1 -4 2 1295.54 1448.69 104.41 o 0 -4 2 5567.25 5574.35 168.22 o 1 -4 2 4056.75 3863.18 145.01 o 2 -4 2 681.94 726.52 91.36 o 4 -4 2 766.37 794.68 111.66 o 5 -4 2 255.53 243.62 101.51 o 8 -4 2 532.51 623.56 147.91 o -8 -3 2 126.63 287.13 121.81 o -7 -3 2 1747.25 1644.46 172.57 o -6 -3 2 206.83 230.57 113.11 o -5 -3 2 208.72 174.02 101.51 o -3 -3 2 110.45 105.86 78.31 o -2 -3 2 657.40 529.30 82.66 o -1 -3 2 2259.77 2369.53 108.76 o 0 -3 2 258.47 198.67 65.26 o 1 -3 2 73.18 87.01 62.36 o 2 -3 2 113.54 73.96 69.61 o 3 -3 2 5569.01 5719.36 169.67 o 4 -3 2 2541.20 2428.99 139.21 o 5 -3 2 2109.07 2127.36 149.36 o 6 -3 2 15.46 29.00 88.46 o 7 -3 2 2569.82 2674.06 194.32 o -8 -2 2 135.10 101.51 117.46 o -7 -2 2 1050.46 1112.26 136.31 o -6 -2 2 346.47 230.57 113.11 o -4 -2 2 618.82 733.77 97.16 o -3 -2 2 0.28 72.51 69.61 o -2 -2 2 94.76 172.57 62.36 o -1 -2 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