# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Npba105 105K fourier difference' _shelx_refln_list_code 4 _shelx_F_calc_maximum 304.84 _exptl_crystal_F_000 419.00 _reflns_d_resolution_high 0.9453 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 19.0130 _cell_length_b 7.6940 _cell_length_c 8.7220 _cell_angle_alpha 90.040 _cell_angle_beta 90.003 _cell_angle_gamma 89.994 _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 -3 -1 -9 2196.23 2933.72 426.69 o -4 0 -9 4954.24 4128.94 393.70 o -3 0 -9 127.49 2258.20 307.45 o 2 0 -9 1540.06 2508.59 192.11 o -3 1 -9 2728.13 3227.42 211.88 o -2 1 -9 1065.66 2244.23 116.11 o -6 -3 -8 137.85 528.27 242.62 o -8 -2 -8 936.23 988.62 294.76 o -7 -2 -8 1180.84 455.94 169.89 o -6 -2 -8 947.09 708.82 101.65 o -5 -2 -8 8260.56 6942.77 160.09 o -9 -1 -8 932.69 431.78 112.44 o -8 -1 -8 383.98 377.48 107.38 o -7 -1 -8 4167.22 3481.11 162.00 o -6 -1 -8 761.17 683.36 86.88 o -5 -1 -8 735.57 446.63 82.38 o 1 -1 -8 2486.58 1881.11 121.00 o -8 0 -8 3364.67 2655.70 126.94 o -7 0 -8 60.03 253.59 122.76 o -6 0 -8 1289.12 683.08 144.72 o -5 0 -8 603.99 358.66 205.67 o -4 0 -8 2236.43 1869.84 87.72 o 2 0 -8 4688.22 4815.98 121.50 o -9 1 -8 999.91 724.65 212.06 o -7 1 -8 4550.13 3433.39 198.19 o -6 1 -8 788.70 857.22 143.52 o -5 1 -8 829.88 325.14 112.38 o -4 1 -8 763.28 681.85 112.34 o -3 1 -8 439.82 321.31 90.65 o 3 1 -8 415.16 312.30 131.92 o -8 2 -8 787.12 552.57 178.90 o -6 2 -8 807.22 885.79 128.25 o -5 2 -8 9170.95 6220.25 303.37 o -4 2 -8 1920.57 1167.52 125.24 o -3 2 -8 1401.13 1176.65 118.66 o -2 2 -8 1210.50 985.70 88.24 o 4 2 -8 1742.94 2043.29 125.45 o -6 3 -8 220.51 283.96 157.82 o -5 3 -8 2843.22 2210.38 158.73 o -4 3 -8 455.49 666.34 88.86 o -3 3 -8 179.98 327.84 107.58 o -2 3 -8 4023.05 3039.60 162.82 o -1 3 -8 6788.98 5802.30 159.47 o -1 4 -8 11656.65 9511.25 255.20 o 0 4 -8 10658.62 7187.44 391.07 o -8 -4 -7 1082.28 1648.19 249.34 o -10 -3 -7 432.53 95.14 90.65 o -8 -3 -7 142.75 146.71 100.10 o -7 -3 -7 489.15 783.40 111.32 o -3 -3 -7 4217.38 4187.93 118.22 o -1 -3 -7 311.33 244.29 78.04 o -12 -2 -7 1087.92 1229.09 141.33 o -10 -2 -7 558.83 941.70 225.10 o -9 -2 -7 33.86 161.27 73.47 o -8 -2 -7 136.40 496.58 100.99 o -7 -2 -7 565.67 722.28 113.15 o -5 -2 -7 2193.20 3121.76 131.71 o -4 -2 -7 91.80 351.01 136.82 o -3 -2 -7 3041.39 2855.93 237.74 o -12 -1 -7 477.17 165.78 100.54 o -11 -1 -7 1458.66 1921.95 362.99 o -10 -1 -7 124.15 26.29 148.49 o -9 -1 -7 963.14 659.64 196.99 o -8 -1 -7 3572.00 3049.87 117.30 o -7 -1 -7 1684.53 1532.29 107.97 o -6 -1 -7 1187.40 1642.56 87.34 o -5 -1 -7 397.39 0.00 155.84 o -4 -1 -7 2146.26 2457.85 433.65 o -2 -1 -7 5100.10 4528.19 108.93 o -1 -1 -7 5389.02 4869.88 99.60 o 0 -1 -7 987.21 807.60 66.28 o -13 0 -7 176.37 1230.07 172.14 o -12 0 -7 15497.40 12758.51 225.01 o -11 0 -7 305.76 269.40 200.04 o -10 0 -7 3355.71 3160.95 126.90 o -9 0 -7 10.33 0.00 91.08 o -8 0 -7 10923.33 10112.94 184.17 o -4 0 -7 4364.76 5723.18 159.70 o -2 0 -7 7784.51 7136.53 116.32 o -1 0 -7 281.84 182.08 128.86 o 0 0 -7 10.73 0.00 68.09 o -11 1 -7 1400.62 1104.64 167.33 o -8 1 -7 3336.56 3015.42 117.79 o -7 1 -7 2295.91 1469.27 117.29 o -6 1 -7 1231.70 1488.88 178.31 o -4 1 -7 1745.34 2062.29 241.58 o -2 1 -7 4971.30 4594.09 115.28 o -1 1 -7 5537.85 4712.09 98.13 o 0 1 -7 1058.28 771.85 74.40 o -12 2 -7 1503.36 1700.04 244.41 o -10 2 -7 541.55 350.49 141.57 o -8 2 -7 365.34 1617.41 342.74 o -7 2 -7 806.45 639.42 98.88 o -6 2 -7 329.10 482.04 99.28 o -5 2 -7 1400.18 1701.69 115.35 o -4 2 -7 147.60 296.11 188.24 o -3 2 -7 3228.61 2155.58 133.49 o 4 2 -7 93.19 186.41 100.97 o -10 3 -7 575.07 1592.96 339.19 o -9 3 -7 413.73 0.00 230.35 o -7 3 -7 1033.45 1060.55 184.46 o -6 3 -7 1119.48 655.57 160.22 o -5 3 -7 384.05 240.18 62.51 o -4 3 -7 176.40 204.11 93.83 o -3 3 -7 4273.26 4109.86 118.25 o 0 3 -7 890.95 916.31 109.41 o 5 3 -7 398.16 498.93 104.09 o -8 4 -7 905.04 1226.85 185.29 o -6 4 -7 199.91 1341.94 163.78 o -5 4 -7 111.11 1503.34 186.13 o -4 4 -7 173.57 0.00 138.96 o -3 4 -7 480.73 924.61 127.17 o -2 4 -7 1785.75 2024.64 106.21 o -1 4 -7 1176.12 669.24 123.34 o 5 4 -7 446.82 784.77 128.05 o -4 5 -7 617.45 637.21 148.22 o -3 5 -7 2588.23 1890.78 186.66 o -1 5 -7 696.84 1073.52 188.71 o -11 -4 -6 1326.23 1003.22 181.72 o -10 -4 -6 904.05 627.15 140.00 o -9 -4 -6 2284.94 2200.29 142.93 o -8 -4 -6 2548.19 2527.34 119.53 o -5 -4 -6 7817.51 7129.17 155.11 o -4 -4 -6 612.60 1050.86 138.32 o -2 -4 -6 1037.01 1323.60 141.27 o -1 -4 -6 3444.15 3218.17 121.79 o 0 -4 -6 218.67 450.73 79.80 o -13 -3 -6 1011.35 1003.66 198.57 o -12 -3 -6 3597.50 3144.50 151.02 o -11 -3 -6 486.07 307.02 128.37 o -10 -3 -6 379.83 410.06 93.02 o -9 -3 -6 5875.32 5266.40 134.63 o -8 -3 -6 687.27 803.82 109.61 o -7 -3 -6 221.77 1412.58 248.98 o -6 -3 -6 4633.15 3205.57 192.43 o -5 -3 -6 13014.61 14599.65 195.56 o -4 -3 -6 51.03 0.00 128.13 o -3 -3 -6 4880.89 4327.94 100.61 o -2 -3 -6 2908.46 2612.00 86.78 o -1 -3 -6 7560.60 7869.63 134.13 o -14 -2 -6 151.80 437.17 221.42 o -13 -2 -6 1646.45 2000.52 123.60 o -11 -2 -6 9082.99 7900.08 155.89 o -10 -2 -6 1169.17 1093.24 97.23 o -9 -2 -6 883.51 1198.34 248.18 o -8 -2 -6 3763.37 4823.05 172.93 o -6 -2 -6 1418.80 1451.21 80.22 o -4 -2 -6 2036.48 1920.53 96.72 o -3 -2 -6 442.09 395.25 112.80 o -2 -2 -6 4259.41 4214.22 92.81 o -1 -2 -6 22433.02 21467.17 211.93 o 0 -2 -6 6645.12 7096.67 142.06 o -14 -1 -6 1370.38 1155.92 142.09 o -13 -1 -6 224.50 0.00 84.29 o -12 -1 -6 8562.54 8125.63 173.21 o -11 -1 -6 252.20 72.04 136.01 o -10 -1 -6 7428.30 7269.92 188.45 o -8 -1 -6 396.95 631.16 87.05 o -6 -1 -6 10271.71 10411.54 143.18 o -5 -1 -6 994.16 1224.98 56.69 o -4 -1 -6 313.77 285.28 55.32 o -3 -1 -6 1303.48 1341.27 73.00 o -2 -1 -6 471.56 706.86 70.03 o -1 -1 -6 997.54 1245.88 64.80 o 0 -1 -6 16912.17 15678.67 163.86 o -15 0 -6 78.59 381.16 278.41 o -14 0 -6 757.46 805.61 139.01 o -13 0 -6 619.39 152.10 87.13 o -12 0 -6 15908.31 13582.02 223.99 o -11 0 -6 253.59 125.25 82.21 o -10 0 -6 368.97 644.82 104.98 o -9 0 -6 43.64 1103.88 148.74 o -6 0 -6 330.29 465.93 49.04 o -5 0 -6 293.09 220.67 60.70 o -4 0 -6 6926.05 6723.07 97.62 o -3 0 -6 41.20 82.43 44.80 o -2 0 -6 4109.11 4591.87 77.60 o -1 0 -6 113.67 83.66 53.78 o 0 0 -6 20237.42 19144.19 159.99 o -14 1 -6 1340.05 903.17 156.49 o -13 1 -6 204.44 282.44 136.29 o -12 1 -6 8384.08 7458.44 154.54 o -11 1 -6 4.32 0.00 99.44 o -10 1 -6 6707.04 6811.07 129.57 o -9 1 -6 514.76 431.55 74.52 o -8 1 -6 423.12 484.94 118.17 o -6 1 -6 9920.29 9697.38 152.94 o -5 1 -6 827.07 1111.97 59.34 o -4 1 -6 224.86 270.82 40.35 o -3 1 -6 1261.88 1315.19 53.16 o -2 1 -6 551.72 606.24 46.40 o -1 1 -6 1041.82 973.39 58.51 o 0 1 -6 16265.08 15506.21 147.73 o -13 2 -6 1434.92 1459.67 128.60 o -12 2 -6 1877.42 941.24 223.65 o -11 2 -6 8880.40 8488.34 164.44 o -10 2 -6 1110.73 968.76 92.71 o -9 2 -6 1010.07 1276.36 74.67 o -8 2 -6 3622.73 3408.15 109.16 o -7 2 -6 1613.24 1556.37 124.49 o -6 2 -6 1831.95 1437.54 85.78 o -4 2 -6 2089.05 1811.27 66.60 o -3 2 -6 411.32 336.86 57.14 o -2 2 -6 3854.85 4135.44 91.74 o -1 2 -6 22551.15 22589.38 199.57 o 0 2 -6 6267.13 7271.27 112.05 o -12 3 -6 3215.13 2091.83 138.06 o -11 3 -6 1205.23 652.24 146.78 o -9 3 -6 5833.82 5353.01 154.18 o -8 3 -6 998.78 1043.57 116.95 o -7 3 -6 56.81 922.04 199.52 o -6 3 -6 4376.78 4050.80 212.61 o -5 3 -6 12944.89 14936.76 348.19 o -3 3 -6 4511.44 3807.41 105.94 o -2 3 -6 2406.14 2184.88 100.18 o -1 3 -6 8240.25 7666.22 188.93 o -11 4 -6 1242.12 1485.36 238.40 o -10 4 -6 436.03 301.87 214.21 o -9 4 -6 2509.88 1924.40 141.25 o -8 4 -6 2535.49 2496.42 224.56 o -6 4 -6 6151.14 5810.75 148.56 o -5 4 -6 7729.23 6687.09 153.51 o -4 4 -6 803.85 767.06 112.06 o -3 4 -6 4089.20 4403.75 115.43 o -2 4 -6 1070.05 1253.29 141.29 o -1 4 -6 3410.19 3154.11 410.47 o 5 4 -6 8473.02 9062.16 160.46 o -8 5 -6 1418.78 1734.99 225.36 o -7 5 -6 3198.18 2850.14 176.81 o -6 5 -6 10038.81 9789.17 334.97 o -5 5 -6 5126.26 5028.70 211.14 o -4 5 -6 13087.70 10779.77 208.46 o -3 5 -6 2263.36 2305.75 141.09 o -2 5 -6 489.92 598.17 113.11 o -1 5 -6 12299.17 12102.51 201.50 o 0 5 -6 14920.32 13229.55 212.08 o 6 5 -6 11217.67 14227.50 216.44 o -3 6 -6 891.32 529.46 120.52 o -2 6 -6 6754.53 4811.49 199.86 o 0 6 -6 26092.32 19757.42 494.82 o -4 -6 -5 4275.10 5326.39 190.35 o -11 -5 -5 1399.66 759.28 231.36 o -10 -5 -5 1352.36 886.09 136.67 o -9 -5 -5 2584.50 2233.60 137.68 o -5 -5 -5 4132.61 3334.60 126.38 o -3 -5 -5 7563.95 7775.23 146.03 o -2 -5 -5 3379.05 3163.91 135.99 o -1 -5 -5 3046.54 2698.63 129.76 o 0 -5 -5 808.95 509.09 152.82 o -12 -4 -5 529.63 761.71 326.53 o -11 -4 -5 963.91 1226.05 115.74 o -10 -4 -5 419.20 872.90 99.32 o -9 -4 -5 1652.76 1277.98 98.03 o -8 -4 -5 6.98 1305.87 214.71 o -6 -4 -5 1632.61 2590.56 163.28 o -5 -4 -5 417.62 647.07 102.01 o -4 -4 -5 128.53 210.34 93.82 o -3 -4 -5 253.47 321.07 79.82 o -2 -4 -5 250.48 397.59 190.73 o -14 -3 -5 199.48 450.10 171.85 o -12 -3 -5 879.20 757.11 151.06 o -11 -3 -5 1381.53 1007.11 110.53 o -10 -3 -5 295.01 769.30 448.48 o -9 -3 -5 274.66 1679.89 277.74 o -8 -3 -5 1861.22 1482.81 107.16 o -7 -3 -5 1004.84 2400.34 204.25 o -6 -3 -5 706.45 849.83 62.61 o -5 -3 -5 503.33 597.68 58.06 o -2 -3 -5 1820.67 1833.91 121.66 o -1 -3 -5 3846.49 3974.63 78.11 o 0 -3 -5 400.97 302.46 55.65 o -16 -2 -5 354.04 1264.24 245.85 o -15 -2 -5 468.56 531.72 215.44 o -14 -2 -5 1959.83 1819.89 123.76 o -13 -2 -5 5143.62 5249.01 138.81 o -10 -2 -5 598.86 1081.38 102.09 o -8 -2 -5 1162.85 1213.25 67.54 o -7 -2 -5 713.73 696.53 54.82 o -6 -2 -5 214.11 263.34 50.81 o -5 -2 -5 3190.86 2923.91 68.20 o -4 -2 -5 159.09 455.44 144.04 o -3 -2 -5 565.23 438.08 46.71 o -2 -2 -5 961.11 853.58 58.51 o -1 -2 -5 4169.50 4161.01 75.88 o 0 -2 -5 1.85 57.33 31.06 o -16 -1 -5 1453.24 1074.65 163.78 o -15 -1 -5 45.72 206.38 112.90 o -14 -1 -5 867.99 1002.84 249.96 o -13 -1 -5 1962.13 1447.95 115.62 o -12 -1 -5 1132.74 1366.75 209.74 o -11 -1 -5 1047.03 1040.56 76.49 o -10 -1 -5 2056.27 2537.52 158.78 o -9 -1 -5 575.78 518.83 50.89 o -8 -1 -5 1695.89 1585.56 65.00 o -7 -1 -5 764.50 658.40 80.01 o -6 -1 -5 985.86 1215.69 103.51 o -5 -1 -5 294.83 240.73 65.19 o -4 -1 -5 1320.48 1251.94 45.99 o -3 -1 -5 177.26 114.77 29.59 o -2 -1 -5 3570.23 3361.96 61.12 o -1 -1 -5 1190.29 1028.49 36.96 o 0 -1 -5 419.53 437.23 51.17 o -14 0 -5 1398.49 2076.85 127.96 o -13 0 -5 10.61 57.34 69.88 o -12 0 -5 3070.77 3079.29 107.09 o -11 0 -5 23.32 164.25 75.86 o -10 0 -5 0.67 117.06 90.18 o -9 0 -5 391.46 481.02 64.32 o -8 0 -5 3036.87 3569.40 84.47 o -7 0 -5 1503.58 1243.53 79.39 o -6 0 -5 294.54 296.35 39.17 o -5 0 -5 91.74 60.94 31.97 o -4 0 -5 143.63 167.05 34.07 o -3 0 -5 632.66 818.49 92.27 o -2 0 -5 1275.97 1541.56 43.89 o -1 0 -5 0.14 65.40 28.67 o 0 0 -5 2.14 79.73 30.16 o -12 1 -5 1338.56 761.30 226.14 o -11 1 -5 870.88 930.08 71.64 o -10 1 -5 2184.65 1851.29 123.00 o -9 1 -5 513.14 618.65 55.37 o -8 1 -5 1340.77 1660.53 115.97 o -7 1 -5 635.41 570.55 46.72 o -6 1 -5 1088.67 1320.15 63.04 o -5 1 -5 147.93 233.39 79.49 o -4 1 -5 1275.83 1213.50 42.97 o -3 1 -5 248.68 153.98 32.29 o -2 1 -5 3579.20 3409.86 59.91 o -1 1 -5 1143.32 1037.25 38.45 o 0 1 -5 361.00 394.91 31.41 o -10 2 -5 869.28 497.86 73.73 o -9 2 -5 1050.29 1559.64 116.10 o -8 2 -5 881.78 1142.79 56.36 o -7 2 -5 544.34 717.85 70.05 o -6 2 -5 393.64 250.10 54.45 o -5 2 -5 2876.61 2915.15 72.64 o -4 2 -5 236.01 228.40 47.23 o -3 2 -5 617.04 559.49 49.12 o -2 2 -5 1005.40 894.88 43.21 o -1 2 -5 4146.74 4135.29 74.96 o 0 2 -5 4.70 50.47 26.88 o -11 3 -5 1138.16 851.25 131.42 o -10 3 -5 646.82 594.68 124.86 o -9 3 -5 322.75 368.40 78.64 o -8 3 -5 1725.30 1762.04 80.93 o -7 3 -5 646.02 992.11 110.50 o -6 3 -5 656.01 940.98 62.59 o -5 3 -5 757.47 444.66 76.11 o -4 3 -5 421.30 467.63 119.38 o -3 3 -5 724.14 487.77 47.64 o -2 3 -5 1576.59 1668.53 57.45 o -1 3 -5 3523.64 3931.52 77.39 o 0 3 -5 279.26 284.95 54.72 o -11 4 -5 1069.34 821.93 101.69 o -10 4 -5 447.76 812.88 95.14 o -9 4 -5 1512.16 1281.44 87.45 o -8 4 -5 47.11 284.34 87.51 o -7 4 -5 144.03 0.00 86.65 o -6 4 -5 1351.11 1810.48 144.17 o -5 4 -5 703.06 910.25 81.77 o -4 4 -5 292.71 145.91 138.14 o -11 5 -5 1024.74 1037.00 660.54 o -10 5 -5 1319.52 868.85 119.83 o -9 5 -5 2087.62 2190.95 140.10 o -8 5 -5 1574.13 1519.91 164.74 o -6 5 -5 242.18 369.47 158.73 o -5 5 -5 4049.65 3588.88 143.65 o -4 5 -5 275.68 437.08 180.27 o -3 5 -5 6810.68 6950.75 170.16 o -2 5 -5 2540.03 2821.80 183.81 o -1 5 -5 3144.79 3312.48 133.14 o 6 5 -5 539.32 388.19 90.39 o -8 6 -5 2030.73 4086.97 287.17 o -6 6 -5 303.49 568.42 133.66 o -5 6 -5 1.82 1059.79 128.70 o -4 6 -5 2992.94 4573.54 269.17 o -2 6 -5 1520.71 2209.06 120.82 o -1 6 -5 1320.95 1104.19 97.30 o 0 6 -5 128.79 170.30 126.08 o -5 -7 -4 3348.78 3950.25 204.27 o 0 -7 -4 9271.56 7776.14 187.23 o -9 -6 -4 579.37 496.66 362.54 o -4 -6 -4 2949.44 3183.55 132.42 o -2 -6 -4 646.52 544.67 86.24 o -1 -6 -4 827.01 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