# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 587.29 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7762 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z-1/2' _cell_length_a 16.3650 _cell_length_b 12.5841 _cell_length_c 10.7753 _cell_angle_alpha 90.000 _cell_angle_beta 112.459 _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 229224.61 226904.38 3445.60 o 4 0 0 16850.65 16070.56 358.54 o 6 0 0 14867.06 15183.09 391.20 o 8 0 0 73671.34 69650.59 1269.92 o 10 0 0 107691.79 104765.13 1860.87 o 12 0 0 63415.53 64201.62 1883.17 o 14 0 0 3113.87 3217.22 669.45 o 16 0 0 4235.05 3706.86 784.25 o 18 0 0 7997.21 7590.76 1107.91 o 1 1 0 38148.02 37345.37 622.59 o 3 1 0 141059.25 140205.66 1899.06 o 5 1 0 85561.10 83974.27 1219.16 o 7 1 0 43396.86 41161.80 572.29 o 9 1 0 27932.94 27740.36 468.67 o 11 1 0 159.84 88.59 136.07 o 13 1 0 17126.08 17742.44 676.73 o 15 1 0 27710.04 29074.02 2630.07 o 17 1 0 11920.05 13237.36 1080.24 o 19 1 0 1903.48 670.10 659.29 o 0 2 0 53543.51 54278.80 1200.58 o 2 2 0 140963.67 146973.95 2874.09 o 4 2 0 3212.59 3383.91 146.15 o 6 2 0 39129.69 40124.76 691.90 o 8 2 0 28014.31 27222.70 568.21 o 10 2 0 32640.34 33835.91 784.39 o 12 2 0 12958.46 13335.97 505.49 o 14 2 0 1325.42 1491.11 337.79 o 16 2 0 1462.90 1909.18 489.95 o 18 2 0 4446.66 5275.57 730.03 o 1 3 0 302.38 297.99 109.94 o 3 3 0 1257.08 1424.21 112.13 o 5 3 0 3161.57 3302.77 276.47 o 7 3 0 236.47 298.27 115.42 o 9 3 0 1.10 10.98 186.95 o 11 3 0 3355.59 3833.11 355.20 o 13 3 0 38.54 45.21 281.29 o 15 3 0 37.92 90.53 402.15 o 17 3 0 29.70 -186.16 391.65 o 19 3 0 4.01 40.67 640.79 o 0 4 0 18466.13 18594.24 584.16 o 2 4 0 18893.71 27653.43 1123.12 o 4 4 0 39162.46 41057.16 625.82 o 6 4 0 3887.83 4522.65 298.68 o 8 4 0 8121.73 7779.34 423.18 o 10 4 0 14294.83 14275.70 881.50 o 12 4 0 4573.66 4536.91 436.93 o 14 4 0 1516.19 1722.12 359.91 o 16 4 0 18.10 347.27 359.96 o 18 4 0 1777.13 2502.24 667.90 o 1 5 0 13601.20 13756.40 375.04 o 3 5 0 81126.96 81061.61 1264.19 o 5 5 0 143932.42 142901.23 2075.16 o 7 5 0 65283.52 67543.84 1404.29 o 9 5 0 1947.48 2065.70 316.38 o 11 5 0 5826.42 6564.70 637.74 o 13 5 0 16940.42 16908.18 783.96 o 15 5 0 18637.43 18313.00 930.77 o 17 5 0 8054.97 8187.82 792.26 o 0 6 0 188812.58 179950.92 3667.70 o 2 6 0 149771.64 146169.42 2156.31 o 4 6 0 19262.15 19252.41 753.92 o 6 6 0 7178.95 7376.46 422.01 o 8 6 0 54856.91 55343.27 1287.08 o 10 6 0 58577.31 58313.42 1411.21 o 12 6 0 34267.62 33774.48 1093.07 o 14 6 0 6677.86 7264.35 709.73 o 16 6 0 621.46 172.46 609.22 o 1 7 0 15419.22 15299.23 674.54 o 3 7 0 96683.05 93842.16 1522.81 o 5 7 0 103906.70 100427.79 1921.16 o 7 7 0 47703.66 46770.38 1686.76 o 9 7 0 7400.35 8517.82 755.94 o 11 7 0 479.92 633.53 346.70 o 13 7 0 13320.23 14044.18 805.75 o 15 7 0 15541.88 14997.21 956.11 o 17 7 0 7187.02 7220.54 975.21 o 0 8 0 62053.07 61528.62 1600.98 o 2 8 0 28648.15 27776.12 912.76 o 4 8 0 91.88 538.20 359.15 o 6 8 0 3143.61 3466.12 520.76 o 8 8 0 18999.38 19282.88 1012.18 o 10 8 0 19384.95 20894.27 960.69 o 12 8 0 11872.04 12528.85 774.99 o 14 8 0 1556.05 1436.64 607.58 o 16 8 0 400.10 881.43 564.84 o 1 9 0 410.95 518.65 243.76 o 3 9 0 844.98 745.03 285.49 o 5 9 0 201.36 484.96 389.14 o 7 9 0 58.63 696.70 456.90 o 9 9 0 413.63 -98.76 458.70 o 11 9 0 21.92 60.17 600.98 o 13 9 0 5.90 -96.47 442.23 o 15 9 0 27.81 142.14 508.85 o 0 10 0 6890.69 7115.48 610.43 o 2 10 0 5801.67 6545.48 412.90 o 4 10 0 1226.52 1777.89 629.34 o 6 10 0 526.51 824.15 482.50 o 8 10 0 4863.17 5803.42 754.40 o 10 10 0 4852.16 5200.74 809.75 o 12 10 0 2209.41 1351.71 722.13 o 14 10 0 336.02 1197.80 801.50 o 1 11 0 3918.58 3342.87 367.74 o 3 11 0 31295.28 31008.12 1258.93 o 5 11 0 43676.84 44242.61 1904.61 o 7 11 0 27856.92 28495.55 1342.03 o 9 11 0 2990.62 2290.69 678.20 o 11 11 0 4446.95 4553.74 1015.24 o 13 11 0 8724.76 9217.11 1946.79 o 0 12 0 24401.91 24695.09 1124.07 o 2 12 0 27419.90 27042.49 1211.83 o 4 12 0 7067.71 7212.31 784.16 o 6 12 0 2483.33 2330.62 854.79 o 8 12 0 17587.32 16434.09 1842.36 o 10 12 0 20824.88 19757.83 1544.29 o 12 12 0 9938.64 9760.64 1216.53 o 1 13 0 3761.47 3376.03 743.45 o 3 13 0 26100.47 25101.28 1266.61 o 5 13 0 46722.94 40791.45 1644.25 o 7 13 0 23238.35 23244.81 1474.44 o 9 13 0 986.69 1642.72 747.11 o 11 13 0 1166.50 1334.09 952.60 o 0 14 0 10943.16 10210.46 1365.17 o 2 14 0 4413.11 4312.42 713.48 o 4 14 0 2230.45 2593.89 709.35 o 6 14 0 352.51 187.90 657.12 o 8 14 0 3381.70 2131.09 1429.49 o 1 15 0 81.64 -597.52 941.93 o 3 15 0 1532.94 2264.23 1065.03 o 5 15 0 1476.24 47.03 822.98 o 7 15 0 408.70 -558.51 765.05 o 2 16 0 1708.59 2286.36 1139.72 o -19 1 1 2919.22 2587.99 713.71 o -17 1 1 3184.70 3304.12 561.85 o -15 1 1 83.99 301.20 344.63 o -13 1 1 79.36 -83.52 197.71 o -11 1 1 25116.26 25406.46 533.78 o -9 1 1 34271.05 33221.40 582.40 o -7 1 1 13049.72 12300.34 249.27 o -5 1 1 24119.20 24828.42 410.32 o -3 1 1 2881.28 3081.28 128.76 o -1 1 1 66407.55 71089.20 2101.93 o 3 1 1 47194.63 48065.77 834.86 o 5 1 1 1827.34 1886.93 136.45 o 7 1 1 356.22 341.85 111.13 o 9 1 1 4825.33 5011.29 213.16 o 11 1 1 31678.80 30737.06 638.23 o 13 1 1 4558.32 5124.79 418.30 o 15 1 1 2509.97 2357.37 492.38 o 17 1 1 12.19 -433.94 551.88 o -18 2 1 1324.44 964.25 492.19 o -16 2 1 15693.98 15923.46 925.17 o -14 2 1 33768.54 33531.76 993.37 o -12 2 1 34722.74 33575.40 774.30 o -10 2 1 6405.87 6367.50 313.09 o -8 2 1 12876.54 13339.40 359.08 o -6 2 1 143611.38 144052.22 2038.80 o -4 2 1 326484.75 328358.56 5064.33 o -2 2 1 238857.52 230962.20 3090.99 o 0 2 1 57239.50 53369.31 926.22 o 2 2 1 28011.23 30422.51 1015.24 o 4 2 1 73136.51 70406.59 1064.75 o 6 2 1 92710.09 89313.34 1352.43 o 8 2 1 65705.33 62745.56 1119.19 o 10 2 1 9439.86 9239.36 465.54 o 12 2 1 2992.58 3594.98 363.61 o 14 2 1 16059.57 16655.20 729.54 o 16 2 1 13534.02 15256.79 973.08 o 18 2 1 4742.51 4704.51 779.59 o -19 3 1 11251.24 13895.25 1068.96 o -17 3 1 12675.89 13920.81 932.67 o -15 3 1 1698.87 2028.85 465.93 o -13 3 1 7614.55 8020.48 432.15 o -11 3 1 27927.70 27367.60 693.22 o -9 3 1 60151.69 57780.38 1237.46 o -7 3 1 171546.45 171435.86 2881.67 o -5 3 1 17320.94 16779.77 505.05 o -3 3 1 21434.05 21276.92 362.14 o -1 3 1 192751.48 183491.36 2530.79 o 1 3 1 203173.05 201847.42 2782.80 o 3 3 1 102612.55 100864.55 1296.54 o 5 3 1 66867.95 67723.63 1075.00 o 7 3 1 2694.08 3232.96 271.51 o 9 3 1 45252.42 44903.93 1052.28 o 11 3 1 75530.25 76330.52 1615.94 o 13 3 1 45664.88 44836.36 1196.00 o 15 3 1 6603.48 7135.56 565.20 o 17 3 1 245.63 532.11 477.22 o -18 4 1 1111.98 705.17 472.50 o -16 4 1 18750.17 17923.48 1123.90 o -14 4 1 36619.52 36985.30 1093.24 o -12 4 1 28667.31 27777.69 896.64 o -10 4 1 9315.36 9715.03 524.69 o -8 4 1 6331.09 6925.49 409.25 o -6 4 1 107343.86 110570.17 1983.69 o -4 4 1 344914.03 338171.06 4074.77 o -2 4 1 185620.27 180439.28 2522.48 o 0 4 1 466.49 407.34 143.93 o 2 4 1 32731.23 32475.92 616.33 o 4 4 1 95205.11 99759.54 1323.88 o 6 4 1 110282.15 110068.34 1963.05 o 8 4 1 66246.10 67380.94 2725.26 o 10 4 1 9470.47 9830.77 511.97 o 12 4 1 4603.98 4843.29 570.07 o 14 4 1 15146.56 15281.36 736.32 o 16 4 1 11960.84 11534.71 869.61 o 18 4 1 4738.37 4345.39 773.78 o -17 5 1 1669.45 2140.51 475.68 o -15 5 1 98.16 63.05 312.14 o -13 5 1 3054.96 3145.97 664.57 o -11 5 1 6292.91 7407.62 525.07 o -9 5 1 18323.63 18572.43 1354.12 o -7 5 1 18656.07 18107.86 628.01 o -5 5 1 39534.60 40932.52 776.76 o -3 5 1 1415.16 1300.84 144.01 o -1 5 1 29393.73 27829.23 618.89 o 1 5 1 40694.92 40508.97 755.75 o 3 5 1 30106.16 29224.14 621.48 o 5 5 1 13946.59 14234.77 360.54 o 7 5 1 6498.24 7085.32 423.68 o 9 5 1 8730.73 9302.14 525.93 o 11 5 1 17220.79 16795.83 1125.76 o 13 5 1 12947.33 13091.62 725.89 o 15 5 1 1137.68 891.30 400.31 o 17 5 1 24.65 -286.24 472.89 o -18 6 1 82.67 -232.79 505.42 o -16 6 1 559.33 780.00 411.74 o -14 6 1 2282.08 2428.04 481.39 o -12 6 1 994.85 964.80 362.77 o -10 6 1 389.31 226.65 274.51 o -8 6 1 664.02 997.38 323.05 o -6 6 1 4123.31 5939.85 515.92 o -4 6 1 7904.56 8275.33 304.85 o -2 6 1 2902.75 3073.09 216.52 o 0 6 1 3436.38 4117.80 251.95 o 2 6 1 18650.47 18035.50 494.44 o 4 6 1 2772.53 2982.10 256.54 o 6 6 1 94.57 623.02 203.35 o 8 6 1 455.53 560.83 256.40 o 10 6 1 8.93 -170.21 245.53 o 12 6 1 396.55 246.41 494.19 o 14 6 1 567.95 159.23 392.78 o 16 6 1 43.87 108.34 400.91 o -17 7 1 2576.56 2538.65 570.85 o -15 7 1 1723.85 1007.97 485.42 o -13 7 1 468.98 -75.60 347.67 o -11 7 1 13678.83 14608.88 765.24 o -9 7 1 27597.18 28944.03 941.52 o -7 7 1 20387.10 21606.71 978.37 o -5 7 1 51.78 5.00 212.71 o -3 7 1 7208.48 7426.32 336.61 o -1 7 1 19302.16 18359.44 563.59 o 1 7 1 44384.80 42556.34 853.94 o 3 7 1 27287.54 27053.60 660.07 o 5 7 1 735.10 1007.99 270.79 o 7 7 1 12166.51 12207.76 562.61 o 9 7 1 10943.09 9701.09 574.96 o 11 7 1 3070.74 3257.42 526.56 o 13 7 1 2840.58 2645.18 490.84 o 15 7 1 759.09 944.39 497.31 o -16 8 1 5536.48 5107.65 708.25 o -14 8 1 13476.76 14190.64 876.49 o -12 8 1 15111.39 15180.87 1231.52 o -10 8 1 3235.43 3787.96 475.00 o -8 8 1 4376.50 4706.33 612.61 o -6 8 1 35321.31 34811.24 1266.78 o -4 8 1 47320.35 44767.68 892.03 o -2 8 1 48997.55 45931.11 1069.48 o 0 8 1 38673.09 39307.03 841.69 o 2 8 1 740.13 936.12 535.97 o 4 8 1 37531.76 36081.80 815.76 o 6 8 1 54049.63 51138.52 1590.47 o 8 8 1 28814.44 27766.09 1199.25 o 10 8 1 8071.82 8240.18 892.47 o 12 8 1 170.34 28.40 356.81 o 14 8 1 4739.01 5402.96 641.31 o 16 8 1 9443.34 10650.30 1829.92 o -15 9 1 2463.67 2276.27 625.71 o -13 9 1 1468.05 1195.34 689.77 o -11 9 1 30547.57 33920.61 1614.83 o -9 9 1 90705.69 90030.59 2537.99 o -7 9 1 43504.68 42602.75 1531.27 o -5 9 1 11105.27 10945.98 760.69 o -3 9 1 11549.69 10929.95 467.58 o -1 9 1 75867.54 72510.49 1327.01 o 1 9 1 124537.03 121422.98 1980.07 o 3 9 1 80375.41 74269.11 1371.62 o 5 9 1 3610.62 4319.04 574.53 o 7 9 1 4530.91 4588.15 1139.72 o 9 9 1 26217.41 27692.35 1314.73 o 11 9 1 26597.30 28762.90 1574.03 o 13 9 1 12859.66 15303.46 1202.24 o 15 9 1 1490.44 1580.55 1145.94 o -14 10 1 12314.67 13223.65 1202.40 o -12 10 1 14245.93 14744.63 1169.15 o -10 10 1 4094.30 3914.98 735.96 o -8 10 1 2796.37 2108.39 586.08 o -6 10 1 27248.52 25471.71 1200.26 o -4 10 1 38849.59 38051.59 1389.81 o -2 10 1 44351.14 43834.45 979.33 o 0 10 1 9929.50 10754.86 502.37 o 2 10 1 4607.52 5183.75 381.66 o 4 10 1 27208.45 26476.69 1150.55 o 6 10 1 52976.78 50253.76 1698.41 o 8 10 1 36200.36 34974.29 1712.35 o 10 10 1 8373.98 8595.14 915.55 o 12 10 1 100.33 386.05 685.93 o 14 10 1 5911.06 6270.57 1091.78 o -13 11 1 757.79 898.69 760.73 o -11 11 1 6253.98 7033.35 1161.16 o -9 11 1 16511.29 16721.55 1146.88 o -7 11 1 22766.04 20826.19 1965.46 o -5 11 1 1417.63 2338.26 573.01 o -3 11 1 3847.71 4363.48 919.80 o -1 11 1 17951.63 17396.01 648.13 o 1 11 1 28111.01 27497.41 805.89 o 3 11 1 14985.17 14797.53 912.37 o 5 11 1 2337.57 2446.79 593.71 o 7 11 1 2322.41 2597.08 642.22 o 9 11 1 5516.47 5845.00 844.23 o 11 11 1 4848.28 5278.85 896.44 o 13 11 1 3564.18 4241.17 1460.61 o -12 12 1 28.59 -459.56 732.73 o -10 12 1 121.49 -180.43 602.91 o -8 12 1 3.45 249.89 611.65 o -6 12 1 190.23 417.39 511.44 o -4 12 1 2008.77 1585.43 530.24 o -2 12 1 48.34 -272.88 381.56 o 0 12 1 285.23 -296.52 292.36 o 2 12 1 387.99 570.14 861.71 o 4 12 1 1019.43 1954.57 568.26 o 6 12 1 622.44 84.38 535.71 o 8 12 1 223.52 392.39 621.50 o 10 12 1 275.60 -218.08 699.19 o 12 12 1 14.32 -619.30 889.40 o -11 13 1 1327.73 1082.83 945.35 o -9 13 1 3468.13 4197.53 825.90 o -7 13 1 1734.27 2102.71 688.84 o -5 13 1 301.68 -597.67 516.40 o -3 13 1 574.80 -10.37 591.99 o -1 13 1 2132.27 1668.10 585.52 o 1 13 1 5932.60 5723.00 699.83 o 3 13 1 5172.33 5879.02 767.00 o 5 13 1 1083.15 750.62 611.17 o 7 13 1 130.97 53.76 599.43 o 9 13 1 2679.82 2977.71 892.28 o -10 14 1 1208.32 1399.75 1380.39 o -8 14 1 909.68 151.69 698.65 o -6 14 1 7753.58 8785.45 975.94 o -4 14 1 17122.88 17128.53 1135.33 o -2 14 1 11000.89 10542.74 921.14 o 0 14 1 2935.70 4759.44 1154.94 o 2 14 1 244.65 -60.72 621.04 o 4 14 1 11552.02 9861.08 999.43 o 6 14 1 15206.57 16091.55 1239.79 o 8 14 1 7243.08 8479.77 1102.14 o -7 15 1 12823.16 12445.38 1210.43 o -5 15 1 2054.59 2090.83 747.31 o -3 15 1 1359.78 1675.00 1019.39 o 1 15 1 25981.13 25851.18 2092.71 o 3 15 1 18625.20 19611.77 1948.87 o 5 15 1 3654.71 3638.77 854.83 o -20 0 2 11439.89 11050.03 1475.83 o -18 0 2 20807.60 21434.77 1616.91 o -16 0 2 18129.50 18570.25 1319.53 o -14 0 2 9224.08 8622.59 857.56 o -12 0 2 10088.32 9592.52 1047.05 o -10 0 2 98523.02 95558.14 1693.74 o -8 0 2 281676.91 273207.78 5326.05 o -6 0 2 231843.67 215878.34 3398.82 o -4 0 2 3464.46 3392.39 201.52 o -2 0 2 335.51 569.88 92.90 o 0 0 2 236093.34 228087.67 6625.31 o 2 0 2 64990.70 65800.88 1966.85 o 4 0 2 97394.11 98678.48 2899.09 o 6 0 2 25501.60 25636.19 1182.60 o 8 0 2 8462.74 8163.61 455.10 o 10 0 2 52913.41 52292.68 1423.23 o 12 0 2 32817.30 35564.28 1554.67 o 14 0 2 15221.37 15722.33 1287.72 o 16 0 2 3202.17 3119.02 811.91 o 18 0 2 85.77 959.91 887.99 o -19 1 2 1000.64 714.58 967.52 o -17 1 2 931.58 1399.26 447.68 o -15 1 2 12346.15 11406.89 1012.47 o -13 1 2 25107.60 24727.83 778.82 o -11 1 2 65008.02 63562.38 1085.31 o -9 1 2 37066.76 35822.59 718.50 o -7 1 2 258.43 333.34 90.01 o -5 1 2 118530.52 115832.73 1471.10 o -3 1 2 210796.55 215915.98 2539.91 o -1 1 2 165005.66 164987.70 2624.83 o 1 1 2 74019.27 73792.52 945.05 o 3 1 2 5695.62 6044.53 227.32 o 5 1 2 57435.65 54190.93 1012.49 o 7 1 2 148494.55 146410.30 2453.10 o 9 1 2 96352.40 95530.70 1246.19 o 11 1 2 13221.05 13089.38 478.07 o 13 1 2 643.68 663.14 276.89 o 15 1 2 6400.96 5942.59 649.81 o 17 1 2 8330.79 8900.42 865.17 o -20 2 2 1741.43 1245.30 697.21 o -18 2 2 9140.79 8969.63 798.02 o -16 2 2 6799.82 7431.48 909.43 o -14 2 2 51.25 -34.02 244.88 o -12 2 2 1674.42 1521.59 231.71 o -10 2 2 24063.43 23100.83 580.95 o -8 2 2 68666.57 70194.29 1008.13 o -6 2 2 73580.91 71934.59 994.01 o -4 2 2 182.36 565.77 113.72 o -2 2 2 130424.85 133370.34 2182.72 o 0 2 2 24852.77 24429.62 539.52 o 2 2 2 37987.98 39720.78 743.07 o 4 2 2 49204.43 48226.74 914.85 o 6 2 2 5812.16 5892.12 263.58 o 8 2 2 716.18 834.74 166.79 o 10 2 2 10643.64 11653.97 543.05 o 12 2 2 8355.88 8855.49 514.88 o 14 2 2 2373.27 1910.96 568.48 o 16 2 2 942.09 931.71 771.11 o -19 3 2 4.15 -34.30 455.30 o -17 3 2 48.48 446.76 377.97 o -15 3 2 310.40 282.10 286.09 o -13 3 2 4.78 237.36 213.69 o -11 3 2 1186.37 1458.93 224.97 o -9 3 2 5887.68 6056.04 379.25 o -7 3 2 6714.32 6980.89 390.63 o -5 3 2 1667.24 2097.91 272.59 o -3 3 2 3652.27 3810.15 419.36 o -1 3 2 170.52 312.96 119.49 o 1 3 2 3534.80 3917.91 231.38 o 3 3 2 9479.44 9393.23 310.81 o 5 3 2 1411.30 1589.59 173.54 o 7 3 2 7935.82 8969.77 723.39 o 9 3 2 1960.76 2601.13 311.15 o 11 3 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