# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_na5w14 _shelx_title ' NA5W14 ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 872.62 _exptl_crystal_F_000 1443.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.2740 _cell_length_b 7.2911 _cell_length_c 18.5508 _cell_angle_alpha 96.375 _cell_angle_beta 90.714 _cell_angle_gamma 119.656 _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 8691.04 10350.41 346.59 o 2 0 0 569274.44 586993.69 31593.25 o 3 0 0 21688.53 34318.99 1290.59 o 4 0 0 63399.29 60364.59 1828.37 o 5 0 0 173.14 0.00 1584.47 o 6 0 0 1042.23 0.00 2442.75 o 7 0 0 6597.39 6378.02 1212.02 o 8 0 0 3108.57 2887.63 2036.96 o -8 1 0 3139.80 2698.39 1257.13 o -7 1 0 13161.78 15207.06 818.20 o -6 1 0 5153.66 6028.22 932.30 o -5 1 0 71701.20 78123.24 2548.95 o -4 1 0 442.45 2282.49 1414.05 o -3 1 0 26277.49 32234.12 1499.80 o -2 1 0 23189.21 28779.24 923.52 o -1 1 0 17054.10 23600.00 1666.61 o 0 1 0 6770.01 7527.33 389.59 o 1 1 0 101277.52 96455.27 895.12 o 2 1 0 4359.51 4061.95 318.54 o 3 1 0 27560.63 25297.33 1023.58 o 4 1 0 842.85 1686.19 1153.66 o 5 1 0 1203.93 522.04 1722.51 o 6 1 0 4593.44 4733.34 1015.35 o 7 1 0 9731.68 6153.53 2044.12 o -9 2 0 944.40 222.09 1544.76 o -8 2 0 33959.41 35103.38 860.16 o -7 2 0 3255.80 2633.23 1154.85 o -6 2 0 250446.14 345258.00 5708.01 o -5 2 0 2727.60 5053.44 958.12 o -4 2 0 760727.63 1057828.88 91245.83 o -3 2 0 5732.50 7520.15 501.11 o -2 2 0 524107.94 697887.94 7838.27 o -1 2 0 41534.78 51931.61 1715.99 o 0 2 0 58223.54 67067.48 2316.39 o 1 2 0 1396.23 1192.62 362.82 o 2 2 0 12043.70 12191.96 356.83 o 3 2 0 8582.21 11273.76 460.07 o 4 2 0 13278.43 13903.42 594.64 o 5 2 0 9230.28 7093.68 626.41 o 6 2 0 2333.06 1966.81 1496.97 o -9 3 0 44400.29 40966.54 925.52 o -8 3 0 21.84 0.00 1097.90 o -7 3 0 29112.62 31261.12 755.20 o -6 3 0 18403.78 16532.82 455.09 o -5 3 0 2510.61 2494.60 509.18 o -4 3 0 24447.93 26452.55 891.66 o -3 3 0 69935.45 84869.38 3407.41 o -2 3 0 847.85 440.02 889.61 o -1 3 0 6653.95 4674.25 669.10 o 0 3 0 4536.24 6450.94 765.85 o 1 3 0 1295.83 1488.76 457.04 o 2 3 0 15956.74 14567.81 471.40 o 3 3 0 15452.62 14544.79 450.91 o 4 3 0 15025.91 13713.85 940.71 o 5 3 0 1063.53 645.79 1066.80 o 6 3 0 3631.58 1506.71 1431.08 o -9 4 0 371.85 528.08 899.36 o -8 4 0 231930.23 273052.31 3435.03 o -7 4 0 3554.79 2808.11 668.23 o -6 4 0 208560.33 220614.59 3993.44 o -5 4 0 22197.57 23078.04 572.34 o -4 4 0 29930.30 29756.61 1241.48 o -3 4 0 5992.11 5962.65 605.54 o -2 4 0 20161.19 17701.41 505.42 o -1 4 0 8716.14 10105.49 846.25 o 0 4 0 26308.48 24478.38 958.68 o 1 4 0 16191.98 13436.76 469.60 o 2 4 0 1431.92 1142.54 395.58 o 3 4 0 2978.03 3109.81 313.74 o 4 4 0 32.05 894.35 545.22 o 5 4 0 230.80 1129.48 935.02 o -9 5 0 1.69 83.10 1156.45 o -8 5 0 30499.10 24466.13 604.00 o -7 5 0 26616.27 24368.37 691.11 o -6 5 0 16264.04 15482.58 487.35 o -5 5 0 9077.27 8092.34 878.30 o -4 5 0 4587.65 4678.31 811.65 o -3 5 0 2.91 1822.52 1128.98 o -2 5 0 14344.29 17609.76 834.35 o -1 5 0 5907.55 7939.97 1548.72 o 0 5 0 7959.88 6131.00 689.69 o 1 5 0 0.88 0.00 934.60 o 2 5 0 869.96 95.53 964.44 o 3 5 0 7943.88 6728.84 454.93 o 4 5 0 2847.87 2917.28 498.35 o -9 6 0 7463.07 6149.87 538.51 o -8 6 0 9765.35 8807.86 642.56 o -7 6 0 2214.27 1802.62 902.78 o -6 6 0 8542.90 8233.71 495.19 o -5 6 0 6558.88 7038.83 1588.84 o -4 6 0 13813.61 12928.90 1776.76 o -3 6 0 11827.48 12793.76 884.02 o -2 6 0 37.40 0.00 1742.81 o -1 6 0 16820.59 11573.28 530.30 o 0 6 0 2313.21 1477.04 1678.88 o 1 6 0 4217.82 6552.48 1660.72 o 2 6 0 575.99 1454.24 1306.09 o 3 6 0 5967.64 5425.58 418.37 o -8 7 0 4744.05 4099.57 990.12 o -7 7 0 780.18 1156.27 862.76 o -6 7 0 3185.55 1595.61 943.36 o -5 7 0 666.49 372.31 1238.31 o -4 7 0 2092.23 1736.46 1565.40 o -3 7 0 1128.02 3734.21 1787.73 o -2 7 0 859.55 3538.99 3317.80 o -1 7 0 12419.57 13970.04 1758.14 o 0 7 0 13414.50 15094.41 1130.90 o 1 7 0 15015.34 19553.34 1202.71 o -8 8 0 2538.54 3599.79 1030.60 o -7 8 0 12219.81 10568.42 585.13 o -6 8 0 1175.01 1667.67 644.97 o -5 8 0 18419.44 20213.72 1701.05 o -4 8 0 8061.34 6579.00 1168.85 o -3 8 0 11809.74 17873.26 1406.57 o -2 8 0 3548.59 2884.64 1902.46 o -1 8 0 7600.66 8382.93 1126.52 o 0 8 0 235.27 220.39 2201.18 o -6 9 0 6787.84 5529.53 1276.28 o -5 9 0 9251.45 9918.07 1394.29 o -4 9 0 18701.32 16094.33 887.27 o -3 9 0 13709.67 14186.53 2288.29 o 2 -9 1 433.02 0.00 1934.03 o 3 -9 1 1296.01 2419.05 2277.19 o 4 -9 1 675.16 875.41 1238.02 o 5 -9 1 1287.53 2601.87 1624.96 o 6 -9 1 2160.68 2606.01 1720.53 o 0 -8 1 468.50 2149.72 1955.90 o 1 -8 1 6995.77 5325.46 1954.40 o 2 -8 1 4586.50 2760.81 2592.03 o 3 -8 1 4908.87 4952.21 1327.91 o 4 -8 1 13476.47 14259.30 1001.24 o 5 -8 1 2316.82 4103.75 902.11 o 6 -8 1 5.95 564.49 1392.18 o 7 -8 1 13839.34 11029.35 840.08 o 8 -8 1 43713.02 34045.41 2179.00 o -2 -7 1 3026.15 3782.20 984.94 o -1 -7 1 4149.41 6519.22 1381.24 o 0 -7 1 4355.28 5662.14 1807.82 o 1 -7 1 4797.62 4355.51 920.90 o 2 -7 1 2047.20 513.32 1091.07 o 3 -7 1 2297.70 2346.03 2055.74 o 4 -7 1 3669.55 3688.87 1131.88 o 5 -7 1 30690.98 29354.99 1391.21 o 6 -7 1 21659.14 19093.39 1117.58 o 7 -7 1 11949.08 11559.63 788.35 o 8 -7 1 24007.31 20500.36 850.94 o -3 -6 1 4745.37 5471.44 736.34 o -2 -6 1 5552.99 6474.71 590.82 o -1 -6 1 2423.98 2450.15 1272.47 o 0 -6 1 16490.88 14610.74 667.72 o 1 -6 1 2397.28 2296.56 970.19 o 2 -6 1 37.04 2245.29 2086.05 o 3 -6 1 20833.81 26759.14 1155.58 o 4 -6 1 105663.65 105515.91 8517.48 o 5 -6 1 11584.97 11475.26 731.63 o 6 -6 1 279016.75 286275.25 15275.82 o 7 -6 1 424.32 1839.40 1182.99 o 8 -6 1 242597.47 229590.09 4321.49 o 9 -6 1 2537.85 3016.01 1486.98 o -4 -5 1 2999.39 3427.45 871.51 o -3 -5 1 5116.64 6222.74 876.77 o -2 -5 1 552.91 2001.86 744.43 o -1 -5 1 3239.07 2325.92 1160.29 o 0 -5 1 595.05 739.27 720.60 o 1 -5 1 44415.73 44918.62 1299.60 o 2 -5 1 10362.18 11789.46 860.45 o 3 -5 1 37195.07 33247.82 3711.10 o 4 -5 1 22083.47 23057.02 1394.19 o 5 -5 1 2147.15 2713.23 1399.03 o 6 -5 1 2144.83 3343.30 1184.48 o 7 -5 1 39390.64 34323.76 1165.15 o 8 -5 1 7033.85 5893.08 920.22 o 9 -5 1 17659.44 16299.41 2092.24 o -5 -4 1 1594.75 653.42 609.38 o -4 -4 1 7785.17 8337.29 405.77 o -3 -4 1 220.63 340.40 584.43 o -2 -4 1 1044.76 1173.59 676.54 o -1 -4 1 16187.05 14831.42 469.74 o 0 -4 1 183500.33 164122.16 6189.41 o 1 -4 1 14896.20 19712.93 575.84 o 2 -4 1 674693.38 925529.75 50933.11 o 3 -4 1 1845.35 3910.17 1137.34 o 4 -4 1 567305.38 742264.19 78720.14 o 5 -4 1 12539.11 11584.69 646.67 o 6 -4 1 132639.38 134700.58 4057.69 o 7 -4 1 68.13 839.98 1187.91 o 8 -4 1 6835.50 7550.88 1174.34 o 9 -4 1 8033.70 7808.28 830.45 o -6 -3 1 5.93 285.01 771.53 o -5 -3 1 3519.58 3041.46 333.95 o -4 -3 1 2276.15 2422.67 1280.46 o -3 -3 1 34426.55 32771.73 905.73 o -2 -3 1 689.17 558.85 429.31 o -1 -3 1 67741.51 58900.98 1820.29 o 0 -3 1 12634.67 15216.19 529.89 o 1 -3 1 781.70 974.60 684.26 o 2 -3 1 2515.81 1667.39 1040.40 o 3 -3 1 59807.16 69457.96 1983.01 o 4 -3 1 4851.16 6194.88 1037.70 o 5 -3 1 42560.61 43468.53 1241.78 o 6 -3 1 15525.40 20581.29 2165.59 o 7 -3 1 282.10 0.00 1655.55 o 8 -3 1 1603.00 2167.83 1447.46 o 9 -3 1 3808.29 4375.43 1667.07 o -7 -2 1 268.54 625.52 988.46 o -6 -2 1 2847.08 2154.44 799.17 o -5 -2 1 3791.11 2770.39 420.83 o -4 -2 1 118190.89 114920.13 2107.99 o -3 -2 1 6199.29 7077.32 357.46 o -2 -2 1 658448.44 612186.88 5798.52 o -1 -2 1 2665.54 2771.79 138.19 o 0 -2 1 761470.56 899676.75 76221.11 o 1 -2 1 37577.07 42358.15 885.06 o 2 -2 1 247453.47 312038.72 12946.15 o 3 -2 1 1239.38 1641.94 1038.56 o 4 -2 1 4982.95 3941.40 1270.55 o 5 -2 1 11356.80 17796.24 1312.09 o 6 -2 1 5855.67 5957.74 939.53 o 7 -2 1 15696.05 16481.39 857.22 o 8 -2 1 5501.80 6031.79 2018.10 o -7 -1 1 31393.12 25231.21 692.79 o -6 -1 1 372.12 2221.62 813.55 o -5 -1 1 58848.82 82223.26 1512.85 o -4 -1 1 8245.72 8613.75 522.26 o -3 -1 1 7129.63 5602.85 280.04 o -2 -1 1 7963.23 8495.62 316.21 o -1 -1 1 40119.18 41810.20 510.79 o 0 -1 1 6.80 0.00 170.18 o 1 -1 1 54429.20 63927.32 834.37 o 2 -1 1 2735.39 2070.45 985.97 o 3 -1 1 147.62 1341.56 1163.18 o 4 -1 1 8962.16 15391.21 895.73 o 5 -1 1 8916.96 10013.15 699.86 o 6 -1 1 31878.46 32100.32 850.98 o 7 -1 1 3271.97 6115.85 1951.44 o 8 -1 1 17534.29 19436.34 1516.66 o -8 0 1 48806.37 46906.53 2658.75 o -7 0 1 917.46 1203.36 1006.72 o -6 0 1 246966.83 406736.91 20238.40 o -5 0 1 1889.98 2246.07 847.80 o -4 0 1 460471.56 441476.59 36811.08 o -3 0 1 32868.31 49816.45 1445.40 o -2 0 1 192535.98 180966.50 5899.22 o -1 0 1 11294.34 12000.75 299.65 o 1 0 1 11929.34 12330.57 683.28 o 2 0 1 27697.27 34274.93 1071.57 o 3 0 1 42971.61 47311.95 2062.30 o 4 0 1 14496.36 14466.43 704.73 o 5 0 1 784.52 1835.19 1297.67 o 6 0 1 2144.18 2431.01 2260.00 o 7 0 1 292.04 1373.72 1406.40 o 8 0 1 1958.87 3821.02 2100.91 o -8 1 1 5566.64 6913.05 923.11 o -7 1 1 8258.19 11217.86 1036.15 o -6 1 1 17388.03 22223.34 693.52 o -5 1 1 13301.58 15209.88 682.04 o -4 1 1 11712.41 19025.36 934.59 o -3 1 1 15175.72 17151.34 628.54 o -2 1 1 1907.37 719.50 563.10 o -1 1 1 5811.76 5376.64 187.72 o 0 1 1 25627.92 25933.14 1250.10 o 1 1 1 7560.61 7275.96 240.08 o 2 1 1 25442.60 25914.93 983.40 o 3 1 1 1522.93 2632.23 1200.72 o 4 1 1 20632.68 13674.97 599.19 o 5 1 1 2756.32 3378.11 2055.01 o 6 1 1 7.23 360.30 1774.07 o 7 1 1 9127.77 8801.33 1452.93 o -9 2 1 968.57 1752.03 1470.04 o -8 2 1 167161.27 180917.48 4880.20 o -7 2 1 10415.88 11974.16 961.67 o -6 2 1 67607.60 85955.46 4412.44 o -5 2 1 5412.98 5119.04 441.87 o -4 2 1 514.59 368.45 1206.08 o -3 2 1 4967.98 5226.89 509.08 o -2 2 1 32688.86 37589.84 2699.10 o -1 2 1 52143.99 56107.57 4652.46 o 0 2 1 14436.73 12541.17 863.86 o 1 2 1 3981.80 3036.43 1239.61 o 2 2 1 175.63 192.88 730.66 o 3 2 1 4488.41 3777.21 1096.00 o 4 2 1 123.49 0.00 1855.19 o 5 2 1 3275.22 751.55 1487.20 o 6 2 1 187.28 2417.20 2072.87 o -9 3 1 6286.71 6865.30 957.53 o -8 3 1 17762.81 16992.63 606.68 o -7 3 1 19564.00 22501.41 980.83 o -6 3 1 2706.18 2833.77 778.42 o -5 3 1 10462.24 11513.13 480.19 o -4 3 1 20461.14 25541.57 1754.92 o -3 3 1 10.46 0.00 1100.15 o -2 3 1 15039.91 16981.16 574.77 o -1 3 1 592.97 1643.31 839.76 o 0 3 1 9113.39 8382.57 736.38 o 1 3 1 11712.08 11414.84 948.22 o 2 3 1 6585.68 5854.86 258.38 o 3 3 1 17375.70 17483.98 1044.27 o 4 3 1 18891.07 14131.93 689.82 o 5 3 1 17747.16 12725.22 949.23 o 6 3 1 14850.04 11818.83 1040.31 o -9 4 1 532.74 1984.24 885.36 o -8 4 1 124.44 2367.38 1046.18 o -7 4 1 4478.94 3998.17 670.60 o -6 4 1 9485.18 9463.01 678.44 o -5 4 1 30438.05 34064.47 803.10 o -4 4 1 3114.54 4156.56 1176.89 o -3 4 1 34448.23 39747.52 1980.11 o -2 4 1 3384.36 1743.21 808.09 o -1 4 1 14793.04 16781.38 749.50 o 0 4 1 3539.74 2459.47 2459.47 o 1 4 1 7661.14 5296.77 577.65 o 2 4 1 103.16 323.18 798.05 o 3 4 1 13644.74 12751.50 436.53 o 4 4 1 280.57 341.44 590.11 o 5 4 1 5894.09 4284.34 1267.10 o -9 5 1 5903.32 4054.22 1105.45 o -8 5 1 9121.94 9147.33 585.78 o -7 5 1 536.87 264.37 920.14 o -6 5 1 6968.97 7354.25 497.44 o -5 5 1 1636.03 1110.88 891.72 o -4 5 1 12.19 0.00 1129.35 o -3 5 1 15221.54 13073.31 601.61 o -2 5 1 26669.07 32556.25 2181.47 o -1 5 1 23927.14 26448.67 911.62 o 0 5 1 28957.81 36037.07 2479.13 o 1 5 1 18829.21 20130.92 1974.79 o 2 5 1 21951.68 26271.69 878.74 o 3 5 1 14948.63 12957.38 463.79 o 4 5 1 2643.38 3214.23 669.73 o -9 6 1 13748.97 12197.40 614.39 o -8 6 1 219.30 960.08 932.69 o -7 6 1 11070.14 9655.67 541.50 o -6 6 1 10251.36 8628.39 507.71 o -5 6 1 10479.80 11032.12 749.03 o -4 6 1 10599.40 8652.53 806.72 o -3 6 1 4670.50 4774.93 2000.59 o -2 6 1 2146.22 1774.52 1654.04 o -1 6 1 16697.97 24304.60 1134.45 o 0 6 1 83.63 0.00 1872.41 o 1 6 1 6736.60 9087.01 1236.54 o 2 6 1 5538.78 6989.82 1407.28 o 3 6 1 550.55 916.38 1138.13 o -8 7 1 4248.04 3161.14 1100.18 o -7 7 1 6006.14 4873.30 958.46 o -6 7 1 32275.18 27792.37 677.94 o -5 7 1 11922.63 9615.28 700.04 o -4 7 1 51484.83 52290.15 1737.10 o -3 7 1 7498.69 8289.36 2269.60 o -2 7 1 22441.27 29139.07 1350.08 o -1 7 1 6294.87 6541.05 1184.37 o 0 7 1 1649.96 1222.68 2022.21 o 1 7 1 7029.92 8521.73 2474.31 o -8 8 1 11313.19 7366.24 658.57 o -7 8 1 4520.99 3284.67 693.79 o -6 8 1 3227.56 4490.34 1164.16 o -5 8 1 11468.70 12964.10 1677.49 o -4 8 1 241.98 0.00 1698.45 o -3 8 1 4697.57 4073.49 2599.92 o -2 8 1 9823.71 10408.57 1032.71 o -1 8 1 1048.53 1378.80 1930.51 o 0 8 1 22099.95 21063.58 3074.59 o -6 9 1 13574.26 13249.88 900.85 o -5 9 1 2092.48 331.76 1632.37 o -4 9 1 45.92 0.00 2044.61 o -3 9 1 7707.57 6153.35 2044.66 o 2 -9 2 208.24 2380.48 1689.73 o 3 -9 2 11701.55 16682.01 1487.88 o 4 -9 2 5264.66 3100.57 1001.88 o 5 -9 2 15189.41 12485.00 1154.83 o 6 -9 2 20400.66 19047.39 1041.37 o 7 -9 2 813.91 779.08 1550.29 o 0 -8 2 2617.96 6863.10 1712.23 o 1 -8 2 9785.47 10762.14 943.18 o 2 -8 2 19367.49 23183.22 2490.19 o 3 -8 2 12342.78 8811.18 769.06 o 4 -8 2 142804.25 136802.17 3508.47 o 5 -8 2 25.89 1727.97 1470.12 o 6 -8 2 252772.47 251244.97 12077.71 o 7 -8 2 6508.64 5233.04 1499.17 o 8 -8 2 114008.73 89112.45 2834.57 o -2 -7 2 171.54 1554.40 1446.10 o -1 -7 2 10001.84 12618.32 996.95 o 0 -7 2 1221.44 641.87 1366.50 o 1 -7 2 28672.70 41149.67 2033.43 o 2 -7 2 10204.16 6562.90 3178.04 o 3 -7 2 5967.15 6462.61 2066.57 o 4 -7 2 5148.77 6388.41 1125.98 o 5 -7 2 8474.59 8284.73 794.10 o 6 -7 2 2758.00 451.41 1493.06 o 7 -7 2 19762.54 16750.99 820.94 o 8 -7 2 13617.28 11228.94 849.69 o -3 -6 2 3498.10 4587.87 372.44 o -2 -6 2 21497.49 22875.41 727.88 o -1 -6 2 6202.25 6388.23 942.22 o 0 -6 2 171233.55 227653.38 4267.47 o 1 -6 2 201.46 926.60 888.37 o 2 -6 2 359447.47 372581.88 12118.41 o 3 -6 2 15698.87 19268.32 1499.64 o 4 -6 2 220856.02 219257.45 20639.51 o 5 -6 2 6270.38 5497.62 1394.72 o 6 -6 2 38601.37 37261.74 1230.01 o 7 -6 2 4588.56 3352.12 1425.79 o 8 -6 2 1101.72 2434.44 2131.98 o 9 -6 2 16658.41 13900.78 1200.00 o -4 -5 2 169.63 1046.71 740.13 o -3 -5 2 41728.16 40776.68 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