# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' import in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 362.38 _exptl_crystal_F_000 1736.00 _reflns_d_resolution_high 0.8297 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 19.1398 _cell_length_b 15.2061 _cell_length_c 13.8291 _cell_angle_alpha 90.000 _cell_angle_beta 123.415 _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 6 0 0 57975.94 54633.16 2847.28 o 8 0 0 61605.58 59448.73 3420.17 o 10 0 0 50196.93 53912.64 2919.57 o 12 0 0 1420.06 2350.68 384.39 o 14 0 0 1676.16 990.56 340.04 o 16 0 0 4672.01 5195.99 458.91 o 18 0 0 1077.53 1108.38 295.57 o 3 1 0 42912.29 37568.68 1853.06 o 5 1 0 11888.64 10306.00 660.34 o 7 1 0 12.28 -98.82 98.82 o 9 1 0 678.33 192.13 192.13 o 11 1 0 87.19 -170.23 170.23 o 13 1 0 174.98 341.69 155.69 o 15 1 0 6.01 -124.99 125.26 o 17 1 0 132.41 149.91 140.73 o 19 1 0 24.41 93.45 199.46 o 4 2 0 12212.66 15741.11 1730.19 o 6 2 0 4965.69 3952.57 164.12 o 8 2 0 16093.08 14576.96 531.48 o 10 2 0 17172.84 16642.40 2637.96 o 12 2 0 130.74 228.57 524.44 o 14 2 0 380.22 184.19 162.52 o 16 2 0 1398.14 1479.09 317.79 o 18 2 0 731.37 660.50 251.32 o 1 3 0 125.29 5.91 103.43 o 3 3 0 44.42 348.72 243.75 o 5 3 0 1227.02 969.98 77.93 o 7 3 0 500.86 36.95 273.40 o 9 3 0 472.21 247.99 117.12 o 11 3 0 3774.04 3430.99 191.79 o 13 3 0 2018.89 1969.40 176.84 o 15 3 0 104.40 267.33 214.20 o 17 3 0 63.74 -151.24 151.24 o 2 4 0 11719.39 11282.14 1359.91 o 4 4 0 13.32 -57.74 66.47 o 6 4 0 4070.67 4191.79 163.87 o 8 4 0 6855.53 6844.15 430.65 o 10 4 0 6370.55 6335.99 253.36 o 12 4 0 269.64 251.16 146.25 o 14 4 0 318.59 76.51 145.14 o 16 4 0 671.99 795.25 302.91 o 18 4 0 9.95 319.64 179.37 o 1 5 0 2732.83 2632.35 126.00 o 3 5 0 40813.45 41184.14 3112.72 o 5 5 0 9543.76 8489.64 283.22 o 7 5 0 1443.26 1279.14 192.25 o 9 5 0 1165.92 893.56 95.65 o 11 5 0 10267.44 9976.53 414.16 o 13 5 0 8242.10 8343.14 424.73 o 15 5 0 870.49 622.28 162.55 o 17 5 0 13.84 -60.93 124.04 o 2 6 0 6100.79 5624.77 236.34 o 4 6 0 553.09 866.89 67.33 o 6 6 0 1883.28 2087.66 98.97 o 8 6 0 1070.14 1046.84 102.97 o 10 6 0 29.17 114.70 88.33 o 12 6 0 1021.88 631.68 145.20 o 14 6 0 1492.71 1338.16 177.69 o 16 6 0 738.84 946.38 243.81 o 18 6 0 0.49 -70.05 155.68 o 1 7 0 8629.36 8447.94 261.00 o 3 7 0 45370.00 45024.87 2525.04 o 5 7 0 48049.16 49780.21 1538.07 o 7 7 0 2930.12 2205.46 125.52 o 9 7 0 2786.52 2583.77 131.26 o 11 7 0 14632.97 15107.33 663.26 o 13 7 0 10073.94 11062.14 602.03 o 15 7 0 1665.61 1786.96 202.09 o 17 7 0 95.12 285.60 127.33 o 0 8 0 2578.88 2976.37 208.57 o 2 8 0 501.74 487.66 73.89 o 4 8 0 362.18 477.95 169.92 o 6 8 0 1268.60 1244.53 258.73 o 8 8 0 80.96 324.99 177.27 o 10 8 0 592.58 510.80 92.31 o 12 8 0 30.09 -110.79 110.79 o 14 8 0 492.10 571.47 568.84 o 16 8 0 5.18 216.65 138.42 o 1 9 0 2725.62 2708.55 140.61 o 3 9 0 17090.22 17342.03 642.85 o 5 9 0 11569.16 11729.15 729.33 o 7 9 0 992.00 1001.95 103.46 o 9 9 0 13.12 -14.77 73.12 o 11 9 0 4447.44 4871.82 311.96 o 13 9 0 4118.14 4336.53 308.58 o 15 9 0 185.78 116.65 147.73 o 0 10 0 7273.65 7279.78 363.67 o 2 10 0 8790.64 8830.65 285.26 o 4 10 0 1376.25 1282.32 83.63 o 6 10 0 571.53 496.70 64.59 o 8 10 0 593.03 548.10 81.27 o 10 10 0 1645.80 1537.52 125.45 o 12 10 0 344.68 738.70 251.16 o 14 10 0 7.63 -236.35 236.35 o 16 10 0 78.18 83.01 100.65 o 1 11 0 2544.28 2755.80 113.66 o 3 11 0 892.56 939.49 81.66 o 5 11 0 716.06 842.33 206.89 o 7 11 0 755.23 816.09 118.22 o 9 11 0 513.80 359.54 70.92 o 11 11 0 1528.24 1440.75 162.60 o 13 11 0 680.01 608.39 258.58 o 15 11 0 102.43 149.57 152.01 o 0 12 0 13762.03 14038.21 1086.73 o 2 12 0 1775.45 1758.19 103.00 o 4 12 0 2034.36 2087.99 142.53 o 6 12 0 774.73 774.91 77.85 o 8 12 0 4435.53 4049.79 236.86 o 10 12 0 2212.08 1898.22 147.87 o 12 12 0 161.62 163.09 132.95 o 14 12 0 0.45 68.18 117.50 o 1 13 0 3272.19 3758.48 266.35 o 3 13 0 5787.81 5691.93 274.09 o 5 13 0 1272.22 1256.39 133.03 o 7 13 0 7.45 132.95 88.63 o 9 13 0 102.25 77.75 69.56 o 11 13 0 1293.19 1163.28 155.19 o 13 13 0 492.21 321.89 110.45 o 0 14 0 24025.58 29922.36 2794.95 o 2 14 0 3783.32 3951.36 295.98 o 4 14 0 124.17 147.73 118.18 o 6 14 0 2302.22 2454.71 192.24 o 8 14 0 2296.36 2055.35 177.44 o 10 14 0 3822.68 3269.79 429.07 o 12 14 0 235.41 147.73 177.28 o 1 15 0 436.12 443.24 118.20 o 3 15 0 189.10 73.86 221.59 o 5 15 0 868.98 827.54 133.00 o 7 15 0 197.12 147.73 162.50 o 9 15 0 52.84 -103.40 251.12 o 11 15 0 280.80 694.35 339.79 o 0 16 0 2096.19 2750.08 369.63 o 2 16 0 544.29 502.36 132.98 o 4 16 0 31.01 118.18 162.49 o 6 16 0 141.00 147.73 103.41 o 8 16 0 517.17 768.29 251.17 o 1 17 0 5.35 88.63 162.49 o 3 17 0 8.91 236.35 132.95 o 5 17 0 14.00 44.32 103.40 o 7 17 0 0.98 295.43 236.35 o 0 18 0 437.35 354.58 162.52 o 2 18 0 360.59 206.83 118.19 o -19 1 1 1791.32 2252.96 502.61 o -17 1 1 1426.54 1185.78 176.76 o -15 1 1 201.46 -73.87 147.73 o -13 1 1 9154.77 9794.37 351.65 o -11 1 1 53246.00 55512.93 1485.85 o -9 1 1 51751.33 48965.72 1434.39 o -7 1 1 2559.20 2829.19 148.12 o -5 1 1 24627.72 23338.37 956.38 o 1 1 1 15731.86 19094.71 3241.63 o 5 1 1 40418.20 36489.79 1181.92 o 7 1 1 32175.46 30847.35 713.50 o 9 1 1 3676.66 4307.63 2110.48 o 11 1 1 4825.41 4217.29 488.88 o 13 1 1 8679.15 8855.09 545.30 o 15 1 1 3481.20 4539.62 395.91 o 17 1 1 354.56 567.74 212.74 o -18 2 1 65.79 8.44 141.81 o -16 2 1 31.35 -109.30 109.30 o -14 2 1 204.41 177.28 98.34 o -12 2 1 673.13 408.49 310.33 o -10 2 1 791.87 602.92 140.41 o -8 2 1 13.79 -169.88 169.88 o -6 2 1 25.85 -103.41 103.41 o -4 2 1 8641.84 8458.98 259.51 o 0 2 1 16808.78 19588.69 1651.69 o 2 2 1 727.56 508.65 67.39 o 4 2 1 8367.64 7369.00 242.84 o 6 2 1 606.88 634.52 118.24 o 8 2 1 202.36 -95.74 127.79 o 10 2 1 1546.99 1342.17 166.65 o 12 2 1 1086.03 1019.86 310.39 o 14 2 1 7.60 4.43 339.75 o 16 2 1 1.52 -36.93 398.84 o 18 2 1 52.41 196.68 180.79 o -19 3 1 424.37 477.87 627.91 o -17 3 1 364.04 242.47 163.30 o -15 3 1 25.70 125.03 145.12 o -13 3 1 3017.04 3006.62 266.34 o -11 3 1 9272.51 9335.47 386.40 o -9 3 1 18318.59 17724.68 514.35 o -7 3 1 523.98 296.51 81.66 o -5 3 1 10628.29 8963.11 351.69 o -3 3 1 10445.48 11910.18 510.25 o -1 3 1 111759.41 118451.91 19307.70 o 1 3 1 1399.58 1660.02 177.71 o 3 3 1 79.87 -96.03 96.03 o 5 3 1 3927.71 3301.69 141.29 o 7 3 1 1877.98 2236.17 172.38 o 9 3 1 1220.76 1404.11 443.52 o 11 3 1 3824.50 3455.84 436.74 o 13 3 1 2540.06 2540.69 414.14 o 15 3 1 1568.03 1274.63 193.16 o 17 3 1 19.65 8.11 605.64 o -18 4 1 198.16 -118.18 147.50 o -16 4 1 211.25 168.04 114.01 o -14 4 1 1300.91 1198.15 384.32 o -12 4 1 533.81 447.84 162.54 o -10 4 1 562.33 435.93 114.94 o -8 4 1 18322.85 16293.09 803.45 o -6 4 1 10561.89 9232.05 335.93 o -4 4 1 23.94 -73.86 88.63 o -2 4 1 9515.54 10305.37 524.46 o 0 4 1 38369.52 37179.08 1809.25 o 2 4 1 63425.82 59673.64 8564.80 o 4 4 1 9870.16 9183.02 327.22 o 6 4 1 588.19 543.97 92.33 o 8 4 1 5461.64 5718.68 234.37 o 10 4 1 12083.29 13111.38 454.08 o 12 4 1 2458.85 2766.71 195.44 o 14 4 1 46.65 181.48 141.81 o 16 4 1 167.18 235.17 288.07 o -19 5 1 190.01 13.34 149.88 o -17 5 1 324.97 437.94 129.15 o -15 5 1 165.85 289.30 120.21 o -13 5 1 898.11 952.02 177.35 o -11 5 1 3929.32 4371.79 234.02 o -9 5 1 455.05 417.25 158.43 o -7 5 1 1433.05 1385.45 88.74 o -5 5 1 3393.82 3325.78 229.75 o -3 5 1 17177.46 22014.24 986.81 o -1 5 1 3366.83 4410.72 586.00 o 1 5 1 290.04 495.14 94.04 o 3 5 1 135.77 243.94 73.87 o 5 5 1 8602.80 8281.07 299.81 o 7 5 1 164.72 314.91 95.58 o 9 5 1 160.66 19.32 134.60 o 11 5 1 112.30 14.03 102.90 o 13 5 1 841.32 637.04 144.88 o 15 5 1 766.24 559.18 191.21 o 17 5 1 12.49 17.73 413.61 o -18 6 1 818.57 834.30 161.06 o -16 6 1 1361.30 1535.73 141.89 o -14 6 1 5641.48 5474.20 307.79 o -12 6 1 96.82 -41.75 228.97 o -10 6 1 8101.66 7505.57 384.41 o -8 6 1 30432.24 29422.25 1067.43 o -6 6 1 15605.82 14142.17 673.44 o -4 6 1 25972.41 35698.82 1460.51 o -2 6 1 49408.52 51162.79 3012.69 o 0 6 1 88277.44 85746.70 2608.30 o 2 6 1 85582.34 82954.20 2059.65 o 4 6 1 46683.52 46397.14 2150.86 o 6 6 1 2815.01 3094.60 192.44 o 8 6 1 6370.76 5837.31 220.97 o 10 6 1 16451.22 16188.18 529.54 o 12 6 1 7313.01 7592.76 338.41 o 14 6 1 233.90 185.65 140.64 o 16 6 1 684.30 122.01 391.56 o -17 7 1 203.97 -32.08 180.80 o -15 7 1 618.86 336.15 166.19 o -13 7 1 159.95 236.37 192.05 o -11 7 1 721.78 487.31 155.17 o -9 7 1 1894.26 1868.39 229.24 o -7 7 1 122.82 88.64 49.17 o -5 7 1 529.12 307.06 110.84 o -3 7 1 2048.83 1998.95 214.58 o -1 7 1 11547.31 12070.11 419.98 o 1 7 1 630.83 744.59 133.02 o 3 7 1 12753.80 13371.45 354.99 o 5 7 1 6819.74 7497.61 341.48 o 7 7 1 1309.06 1376.25 162.63 o 9 7 1 34.80 103.40 118.18 o 11 7 1 487.56 319.28 117.11 o 13 7 1 610.18 280.74 114.93 o 15 7 1 177.01 282.03 339.77 o -18 8 1 127.94 98.19 206.81 o -16 8 1 1159.31 1233.05 165.41 o -14 8 1 6798.45 6912.97 434.75 o -12 8 1 557.36 478.56 106.39 o -10 8 1 1824.22 1632.01 127.90 o -8 8 1 15208.30 14705.20 626.39 o -6 8 1 11528.23 10836.41 1675.31 o -4 8 1 15295.69 16554.93 404.30 o -2 8 1 5339.07 5812.81 385.74 o 0 8 1 55363.05 57483.31 1758.95 o 2 8 1 84841.18 88473.61 2367.44 o 4 8 1 11006.59 10559.80 360.37 o 6 8 1 692.36 807.12 83.60 o 8 8 1 5237.71 5562.99 303.75 o 10 8 1 10759.86 11664.04 492.49 o 12 8 1 4993.58 4610.95 296.14 o 14 8 1 309.05 275.93 159.66 o 16 8 1 957.90 661.46 216.46 o -17 9 1 63.13 238.20 265.90 o -15 9 1 20.20 78.78 133.90 o -13 9 1 944.03 1177.37 129.19 o -11 9 1 135.84 -1.48 91.05 o -9 9 1 65.04 147.72 192.04 o -7 9 1 920.89 755.29 56.77 o -5 9 1 1192.02 1167.91 62.72 o -3 9 1 1910.60 1696.30 125.51 o -1 9 1 2344.31 2665.45 112.02 o 1 9 1 85.63 -105.68 118.18 o 3 9 1 120.58 -73.86 73.86 o 5 9 1 295.93 155.52 147.74 o 7 9 1 1060.16 872.07 98.88 o 9 9 1 0.38 -88.63 118.17 o 11 9 1 121.02 7.03 109.31 o 13 9 1 82.15 54.95 280.67 o 15 9 1 189.99 251.14 265.91 o -16 10 1 218.15 265.91 265.91 o -14 10 1 810.26 1052.32 302.93 o -12 10 1 1300.80 1112.75 114.07 o -10 10 1 23.98 -52.85 52.85 o -8 10 1 3346.16 3516.25 166.90 o -6 10 1 5672.07 5673.37 170.80 o -4 10 1 943.24 818.90 103.46 o -2 10 1 801.84 591.75 73.78 o 0 10 1 7261.16 7215.64 534.35 o 2 10 1 6480.99 6909.05 245.89 o 4 10 1 4807.76 4981.73 251.86 o 6 10 1 0.09 -51.70 110.79 o 8 10 1 1779.02 1674.77 124.16 o 10 10 1 3546.12 3772.58 362.53 o 12 10 1 564.37 519.05 184.69 o 14 10 1 75.34 368.29 151.19 o -15 11 1 132.67 284.90 120.15 o -13 11 1 764.41 780.47 251.20 o -11 11 1 2350.76 2374.15 199.64 o -9 11 1 4228.90 4367.02 532.92 o -7 11 1 1312.80 1256.49 295.65 o -5 11 1 1919.43 2011.18 133.09 o -3 11 1 4915.86 4805.65 242.04 o -1 11 1 4811.92 5051.98 237.04 o 1 11 1 372.93 354.60 88.65 o 3 11 1 3.83 51.70 62.67 o 5 11 1 2981.13 2911.99 152.79 o 7 11 1 2390.94 1966.00 130.41 o 9 11 1 215.80 63.03 77.83 o 11 11 1 597.99 376.51 127.36 o 13 11 1 399.87 413.68 134.61 o -14 12 1 866.61 831.79 155.16 o -12 12 1 1354.49 1448.49 280.83 o -10 12 1 99.17 -14.77 177.27 o -8 12 1 610.80 443.29 221.64 o -6 12 1 1245.68 1655.52 206.94 o -4 12 1 272.66 192.06 103.42 o -2 12 1 2166.59 2040.98 162.69 o 0 12 1 2707.03 3207.07 163.49 o 2 12 1 1822.04 1981.21 109.42 o 4 12 1 15.61 54.54 67.29 o 6 12 1 85.24 22.16 73.12 o 8 12 1 113.94 51.21 103.41 o 10 12 1 367.85 325.03 104.47 o 12 12 1 106.83 95.63 98.82 o -13 13 1 1704.05 2069.48 384.33 o -11 13 1 4569.66 4869.53 562.44 o -9 13 1 1572.24 1241.72 266.08 o -7 13 1 169.14 59.09 118.18 o -5 13 1 3159.90 2914.67 192.34 o -3 13 1 6477.79 7188.39 444.64 o -1 13 1 7791.44 8646.59 341.83 o 1 13 1 814.70 753.68 103.45 o 3 13 1 1951.15 2055.77 120.32 o 5 13 1 2376.48 2350.03 145.29 o 7 13 1 2100.88 1881.92 138.55 o 9 13 1 353.96 232.16 118.19 o 11 13 1 117.16 225.47 95.58 o -12 14 1 885.32 1300.38 605.86 o -10 14 1 126.36 14.77 251.13 o -8 14 1 1014.15 1330.06 266.01 o -6 14 1 2310.68 3120.20 266.18 o -4 14 1 810.90 709.32 177.33 o -2 14 1 215.56 147.73 88.64 o 0 14 1 1589.51 2069.66 192.18 o 2 14 1 2374.52 2413.67 258.80 o 4 14 1 10.59 126.48 110.79 o 6 14 1 6.37 -64.77 73.86 o 8 14 1 1053.58 872.96 140.40 o 10 14 1 804.17 644.39 110.47 o -11 15 1 1583.27 1803.29 325.18 o -9 15 1 1857.95 2261.83 354.80 o -7 15 1 8.33 -103.40 147.72 o -5 15 1 2062.05 1818.61 147.85 o -3 15 1 2261.78 2173.70 207.02 o -1 15 1 5047.47 5463.53 384.96 o 1 15 1 240.15 189.10 77.83 o 3 15 1 907.59 707.47 92.32 o 5 15 1 1853.24 1685.35 177.41 o 7 15 1 2351.86 2303.96 151.34 o 9 15 1 609.39 310.28 162.53 o -10 16 1 6.46 -44.32 236.35 o -8 16 1 1.18 88.63 206.80 o -6 16 1 7.95 88.63 162.49 o -4 16 1 376.60 576.19 118.19 o -2 16 1 37.96 0.00 103.40 o 0 16 1 22.97 236.35 118.17 o 2 16 1 8.40 -132.95 132.95 o 4 16 1 15.35 221.58 118.17 o 6 16 1 136.57 59.09 132.95 o 8 16 1 5.64 -132.95 132.95 o -7 17 1 2.99 73.86 236.35 o -5 17 1 12.06 59.09 103.40 o -3 17 1 1028.52 1064.02 162.56 o -1 17 1 729.32 679.71 132.99 o 1 17 1 23.55 206.81 118.17 o 3 17 1 300.92 192.06 132.96 o 5 17 1 969.54 1078.76 192.11 o -4 18 1 110.85 369.31 265.90 o -2 18 1 122.30 118.18 177.27 o 0 18 1 453.19 118.20 206.84 o 2 18 1 652.28 650.12 221.63 o -20 0 2 740.14 738.81 280.75 o -18 0 2 690.49 605.83 206.87 o -16 0 2 488.05 310.28 177.30 o -14 0 2 15106.92 15031.30 670.38 o -12 0 2 18518.24 17926.44 672.80 o -10 0 2 4634.02 4284.78 207.57 o -8 0 2 29450.41 27172.33 1079.59 o -6 0 2 99965.40 91174.99 3452.21 o -4 0 2 51537.40 47103.23 3509.59 o 0 0 2 29637.64 29606.30 1803.91 o 4 0 2 52843.08 50251.99 1721.49 o 6 0 2 2646.42 2339.40 266.51 o 8 0 2 1880.27 1878.54 177.50 o 10 0 2 17405.27 18598.68 895.60 o 12 0 2 15899.67 20450.54 1563.95 o 14 0 2 3149.94 4423.24 680.50 o 16 0 2 3.11 73.86 398.84 o -19 1 2 34.80 56.90 140.72 o -17 1 2 50.98 -206.81 206.81 o -15 1 2 292.74 157.14 184.67 o -13 1 2 103.40 -96.02 96.02 o -11 1 2 3950.46 4254.80 166.62 o -9 1 2 6974.28 7048.33 408.72 o -7 1 2 4482.31 4269.58 177.56 o -5 1 2 4538.45 4682.56 267.82 o -3 1 2 2019.49 2062.98 103.38 o -1 1 2 8015.19 7782.85 482.66 o 1 1 2 106266.69 110976.91 8645.96 o 3 1 2 18090.71 16545.73 1073.81 o 5 1 2 211.94 226.55 92.30 o 7 1 2 84.60 -108.33 109.31 o 9 1 2 126.50 103.41 117.09 o 11 1 2 518.15 274.83 180.84 o 13 1 2 13.02 -163.93 384.07 o 15 1 2 119.79 -216.39 216.39 o 17 1 2 79.45 203.44 294.28 o -20 2 2 1161.82 982.41 182.65 o -18 2 2 23.28 -81.25 114.90 o -16 2 2 1967.27 1752.90 162.65 o -14 2 2 4950.98 4684.34 209.97 o -12 2 2 7985.29 8191.67 296.50 o -10 2 2 6339.70 5920.11 283.41 o -8 2 2 10572.20 9251.79 282.56 o -6 2 2 10641.27 8539.70 293.52 o -4 2 2 43157.72 38539.53 1413.89 o -2 2 2 4486.74 4953.43 238.65 o 0 2 2 14217.56 16518.84 1410.05 o 2 2 2 131320.16 138180.06 6711.79 o 4 2 2 27667.79 23917.24 553.27 o 6 2 2 18324.11 17445.44 412.09 o 8 2 2 2029.92 1913.23 140.92 o 10 2 2 10033.43 11317.82 429.28 o 12 2 2 9879.28 10776.62 501.00 o 14 2 2 814.70 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