# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C:\XSCANS\Y497 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 268.91 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7330 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 8.4280 _cell_length_b 16.8630 _cell_length_c 11.8690 _cell_angle_alpha 90.000 _cell_angle_beta 98.860 _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 4 0 0 43902.46 40236.08 132.69 o 6 0 0 21671.18 21518.27 126.00 o 8 0 0 13493.28 13448.47 123.64 o 10 0 0 4485.65 4366.35 88.76 o 3 1 0 4199.49 4937.62 41.30 o 5 1 0 3731.80 3948.62 50.35 o 7 1 0 1111.62 1189.33 40.91 o 9 1 0 76.59 75.00 30.68 o 11 1 0 528.16 506.23 50.22 o 2 2 0 6403.30 6982.99 42.35 o 4 2 0 3928.51 3961.60 44.71 o 6 2 0 3641.25 3917.81 57.17 o 8 2 0 1520.99 1621.62 50.61 o 10 2 0 676.21 795.34 47.07 o 1 3 0 33412.52 30327.92 54.09 o 3 3 0 34189.12 32992.30 110.14 o 5 3 0 28628.43 27641.28 130.98 o 7 3 0 9633.99 10334.13 100.70 o 9 3 0 4780.67 4871.67 86.14 o 11 3 0 1228.07 1160.23 60.31 o 0 4 0 12300.44 12666.38 52.97 o 2 4 0 46279.35 44938.61 118.13 o 4 4 0 218.93 215.81 18.36 o 6 4 0 2064.34 2252.01 47.33 o 8 4 0 1406.38 1391.77 47.86 o 10 4 0 1110.09 1114.73 54.94 o 1 5 0 41390.59 37604.99 368.89 o 3 5 0 60271.40 55963.18 157.34 o 5 5 0 28276.47 27710.12 137.67 o 7 5 0 4981.47 5108.85 75.00 o 9 5 0 4789.85 4979.57 89.55 o 11 5 0 1243.54 1292.78 64.11 o 0 6 0 4809.43 5118.81 42.35 o 2 6 0 7981.69 7891.48 57.43 o 4 6 0 6630.81 6849.52 65.82 o 6 6 0 2157.83 2164.16 48.64 o 8 6 0 6.72 11.54 27.01 o 10 6 0 135.72 160.35 38.55 o 3 7 0 16.66 9.05 16.39 o 5 7 0 353.61 338.67 26.75 o 7 7 0 264.71 230.37 30.94 o 9 7 0 235.47 195.49 38.55 o 0 8 0 38012.13 37913.92 131.51 o 2 8 0 26223.35 25368.95 115.25 o 4 8 0 40131.21 39670.06 167.04 o 6 8 0 8191.09 8198.29 91.12 o 8 8 0 6989.16 7038.71 101.74 o 10 8 0 2735.37 2658.99 80.24 o 1 9 0 1731.03 1882.93 24.66 o 3 9 0 2259.80 2951.77 46.94 o 5 9 0 5.19 0.79 22.68 o 7 9 0 391.47 408.03 34.09 o 9 9 0 23.87 16.78 31.60 o 0 10 0 9409.12 9805.22 77.49 o 2 10 0 4693.60 4390.35 56.38 o 4 10 0 1775.99 1899.97 45.50 o 6 10 0 2349.32 2430.98 57.43 o 8 10 0 1271.34 1257.38 51.66 o 10 10 0 599.67 621.74 51.00 o 1 11 0 18186.76 17846.14 111.25 o 3 11 0 4620.73 4612.32 64.11 o 5 11 0 3142.71 3227.89 62.28 o 7 11 0 2420.30 2475.43 65.16 o 9 11 0 1504.48 1493.12 63.85 o 0 12 0 1219.73 1151.97 37.11 o 2 12 0 249.78 246.76 27.67 o 4 12 0 146.48 129.93 26.22 o 6 12 0 1844.47 1726.24 53.63 o 8 12 0 3.31 -8.39 32.12 o 1 13 0 19183.58 19187.74 91.65 o 3 13 0 3101.04 3207.31 60.05 o 5 13 0 6091.45 6066.37 89.16 o 7 13 0 2654.03 2501.13 71.33 o 9 13 0 1401.64 1374.60 63.85 o 0 14 0 262.44 206.24 29.63 o 2 14 0 523.94 546.74 33.30 o 4 14 0 226.88 227.09 31.21 o 6 14 0 103.10 145.27 31.47 o 8 14 0 137.91 183.17 38.29 o 1 15 0 44.41 40.13 17.99 o 5 15 0 599.10 602.47 43.66 o 7 15 0 159.41 237.18 37.63 o 0 16 0 2368.81 2349.17 58.48 o 2 16 0 1766.01 1844.51 52.58 o 4 16 0 4441.67 4318.36 83.52 o 6 16 0 1466.09 1505.58 58.35 o 8 16 0 894.71 761.77 53.89 o 1 17 0 8.51 2.12 19.69 o 3 17 0 82.56 64.11 31.86 o 5 17 0 162.02 162.71 35.66 o 7 17 0 91.32 52.58 36.45 o 0 18 0 975.17 973.13 46.68 o 2 18 0 2425.25 2419.44 67.39 o 4 18 0 1838.18 1925.93 62.02 o 6 18 0 411.37 387.97 42.35 o 1 19 0 527.30 623.21 46.28 o 3 19 0 361.36 360.43 41.56 o 5 19 0 243.51 269.57 42.48 o 0 20 0 342.08 403.96 41.17 o 2 20 0 22.33 12.32 34.22 o 4 20 0 107.77 131.51 38.68 o 1 21 0 651.61 667.10 34.53 o 3 21 0 702.84 592.24 49.82 o 0 22 0 4.70 1.70 36.58 o 2 22 0 10.63 6.82 35.27 o -11 1 1 187.37 172.41 40.91 o -9 1 1 6.72 12.72 28.71 o -7 1 1 794.49 834.02 36.97 o -5 1 1 632.63 642.20 24.39 o -3 1 1 7.10 14.29 10.75 o -1 1 1 2804.69 2928.18 16.20 o 1 1 1 2799.44 2918.71 12.33 o 3 1 1 43.14 49.43 12.85 o 5 1 1 149.17 154.98 19.01 o 7 1 1 306.57 317.03 30.29 o 9 1 1 9.97 -5.64 32.65 o 11 1 1 81.76 73.03 41.04 o -10 2 1 208.69 184.08 35.79 o -8 2 1 363.68 391.77 32.65 o -6 2 1 2152.41 2132.04 45.10 o -4 2 1 679.43 719.29 22.16 o -2 2 1 1163.87 1358.47 21.50 o 0 2 1 6805.60 7065.85 104.63 o 2 2 1 64.95 88.24 12.85 o 4 2 1 539.85 513.70 21.24 o 6 2 1 1448.22 1467.69 39.47 o 8 2 1 75.51 73.69 27.93 o 10 2 1 81.21 54.67 34.88 o -11 3 1 296.61 295.92 43.92 o -9 3 1 653.03 640.88 41.17 o -7 3 1 608.58 625.68 34.09 o -5 3 1 2476.19 2414.33 42.09 o -3 3 1 1883.32 1879.25 28.98 o -1 3 1 4477.69 4712.70 22.80 o 1 3 1 4274.11 4500.18 25.11 o 3 3 1 775.82 718.11 20.85 o 5 3 1 1554.88 1513.84 35.93 o 7 3 1 280.79 301.96 29.89 o 9 3 1 396.56 448.41 38.94 o 11 3 1 75.41 106.33 39.20 o -10 4 1 138.79 173.99 37.11 o -8 4 1 294.70 296.71 31.60 o -6 4 1 893.52 975.75 35.01 o -4 4 1 829.52 869.94 25.96 o -2 4 1 3383.29 3543.09 35.14 o 0 4 1 776.68 782.59 12.28 o 2 4 1 3335.99 3709.34 36.84 o 4 4 1 1108.57 1110.40 28.98 o 6 4 1 414.07 396.62 28.58 o 8 4 1 76.05 63.46 29.50 o 10 4 1 154.31 180.02 36.97 o -11 5 1 7.82 -8.00 38.68 o -9 5 1 78.11 65.95 30.81 o -7 5 1 6.27 7.47 24.65 o -5 5 1 0.63 3.54 19.54 o -3 5 1 52.69 63.59 15.08 o -1 5 1 506.83 558.21 15.27 o 1 5 1 115.75 107.64 9.13 o 3 5 1 230.58 232.33 17.70 o 5 5 1 64.01 89.42 22.29 o 7 5 1 70.29 67.13 26.75 o 9 5 1 16.32 26.88 30.68 o -10 6 1 460.74 408.29 42.35 o -8 6 1 1007.02 943.10 43.27 o -6 6 1 27.53 35.53 24.52 o -4 6 1 3352.03 3487.76 48.12 o -2 6 1 4038.20 4284.54 43.53 o 0 6 1 89.07 80.34 8.89 o 2 6 1 2919.60 3000.67 37.76 o 4 6 1 1353.28 1425.60 34.22 o 6 6 1 4.45 11.01 25.30 o 8 6 1 606.37 610.33 39.60 o 10 6 1 136.71 144.62 36.32 o -9 7 1 1235.04 1229.59 54.81 o -7 7 1 1216.06 1240.34 43.14 o -5 7 1 1353.70 1373.29 38.81 o -3 7 1 9897.79 9741.76 73.69 o -1 7 1 2232.30 2016.96 22.11 o 1 7 1 2220.88 2212.74 64.11 o 3 7 1 9225.75 9425.38 73.69 o 5 7 1 563.98 571.92 31.47 o 7 7 1 1259.28 1230.50 45.89 o 9 7 1 881.85 904.29 49.04 o -10 8 1 384.30 389.54 44.45 o -8 8 1 1400.03 1370.53 52.71 o -6 8 1 969.78 929.86 38.94 o -4 8 1 4307.75 4493.40 59.00 o -2 8 1 2682.28 2734.77 40.51 o 0 8 1 5531.17 5654.06 37.41 o 2 8 1 3035.14 2930.00 42.22 o 4 8 1 3176.98 3243.89 52.31 o 6 8 1 538.30 539.80 34.22 o 8 8 1 663.09 758.36 44.32 o 10 8 1 225.37 195.23 44.19 o -9 9 1 31.05 41.43 33.04 o -7 9 1 32.81 43.53 27.93 o -5 9 1 151.55 129.80 26.09 o -3 9 1 252.63 270.23 21.76 o -1 9 1 652.22 679.30 37.96 o 1 9 1 565.65 548.19 16.69 o 3 9 1 232.07 243.09 22.29 o 5 9 1 94.47 92.57 26.62 o 7 9 1 238.57 229.58 32.91 o 9 9 1 63.45 73.95 35.40 o -10 10 1 246.77 229.06 43.79 o -8 10 1 196.77 194.70 35.79 o -6 10 1 945.59 962.77 41.43 o -4 10 1 533.92 538.22 30.29 o -2 10 1 1311.08 1364.11 34.61 o 0 10 1 2091.20 2084.70 27.81 o 2 10 1 780.25 709.98 28.85 o 4 10 1 376.51 379.44 29.63 o 6 10 1 641.79 623.97 37.24 o 8 10 1 142.40 129.41 34.61 o 10 10 1 122.43 124.03 40.91 o -9 11 1 674.97 642.59 50.87 o -7 11 1 1916.10 1895.25 58.08 o -5 11 1 3849.11 3868.25 66.47 o -3 11 1 1891.00 1805.57 43.66 o -1 11 1 5607.22 5399.90 80.37 o 1 11 1 5500.59 5496.68 57.82 o 3 11 1 1221.16 1345.88 38.55 o 5 11 1 3395.56 3335.67 64.51 o 7 11 1 990.34 936.28 46.94 o 9 11 1 398.96 378.39 43.40 o -8 12 1 625.09 613.61 44.19 o -6 12 1 3001.36 2915.97 67.39 o -4 12 1 1391.06 1407.11 43.40 o -2 12 1 4747.36 4892.91 67.26 o 0 12 1 4436.49 4677.53 44.83 o 2 12 1 3928.11 3775.95 59.79 o 4 12 1 1349.32 1275.08 42.87 o 6 12 1 2543.80 2634.21 62.93 o 8 12 1 536.89 547.53 44.71 o -9 13 1 136.89 87.45 42.35 o -7 13 1 147.46 165.33 34.35 o -5 13 1 360.24 340.50 33.04 o -3 13 1 497.25 453.26 31.86 o -1 13 1 377.58 350.76 21.41 o 1 13 1 573.50 578.53 24.19 o 3 13 1 385.67 352.30 30.68 o 5 13 1 253.87 281.37 32.39 o 7 13 1 37.64 55.20 31.73 o 9 13 1 95.03 77.49 41.43 o -8 14 1 254.21 239.15 39.60 o -6 14 1 618.68 563.40 42.22 o -4 14 1 446.15 441.98 34.75 o -2 14 1 323.89 362.27 30.81 o 0 14 1 1582.44 1565.58 31.69 o 2 14 1 337.93 293.43 30.29 o 4 14 1 232.92 248.99 29.63 o 6 14 1 329.88 341.68 35.93 o 8 14 1 93.17 124.82 39.86 o -7 15 1 1483.29 1397.67 59.13 o -5 15 1 1931.68 1882.93 57.95 o -3 15 1 2100.24 2072.91 54.28 o -1 15 1 3357.11 3377.08 45.37 o 1 15 1 2694.75 2740.39 42.04 o 3 15 1 2241.72 2259.62 57.95 o 5 15 1 1713.70 1638.53 56.64 o 7 15 1 1200.71 1221.06 56.38 o -8 16 1 931.31 847.65 57.03 o -6 16 1 891.19 837.69 49.43 o -4 16 1 2760.77 2781.58 69.36 o -2 16 1 1848.89 1923.31 53.63 o 0 16 1 3426.45 3527.35 48.49 o 2 16 1 1374.01 1343.39 48.12 o 4 16 1 2016.62 1993.85 59.66 o 6 16 1 767.60 718.24 47.07 o 8 16 1 706.65 728.86 54.15 o -7 17 1 234.06 191.03 41.17 o -5 17 1 219.81 187.62 37.24 o -3 17 1 293.48 273.24 36.06 o -1 17 1 354.44 328.69 23.30 o 1 17 1 351.18 356.77 23.64 o 3 17 1 552.74 590.41 42.87 o 5 17 1 168.64 156.29 35.01 o 7 17 1 127.86 143.05 38.55 o -6 18 1 107.61 102.14 37.50 o -4 18 1 316.88 309.04 39.07 o -2 18 1 417.29 413.80 40.38 o 0 18 1 81.37 100.20 22.25 o 2 18 1 651.16 730.57 43.53 o 4 18 1 321.17 325.69 40.78 o 6 18 1 56.12 79.72 38.55 o -5 19 1 841.60 863.91 52.71 o -3 19 1 2337.84 2260.01 70.80 o -1 19 1 1038.63 1096.05 36.67 o 1 19 1 1193.74 1115.94 57.36 o 3 19 1 1816.76 1712.48 64.90 o 5 19 1 651.15 686.77 52.05 o -4 20 1 935.98 978.63 55.07 o -2 20 1 2023.74 2042.23 68.97 o 0 20 1 501.55 513.79 41.76 o 2 20 1 1916.56 1950.58 69.23 o 4 20 1 769.97 698.44 51.66 o -3 21 1 191.76 217.12 40.78 o -1 21 1 132.24 137.69 25.83 o 1 21 1 226.71 214.93 27.67 o 3 21 1 162.93 182.38 39.33 o -2 22 1 74.80 80.77 39.20 o 0 22 1 157.16 139.88 28.27 o 2 22 1 76.94 89.16 41.17 o -10 0 2 1.12 4.46 31.86 o -8 0 2 0.10 22.55 25.44 o -6 0 2 13.30 121.15 20.85 o -4 0 2 7317.17 7761.02 59.92 o 2 0 2 47253.90 42386.74 107.78 o 4 0 2 1611.89 1535.08 31.21 o 6 0 2 2391.14 2358.48 47.20 o 8 0 2 2.75 25.57 27.40 o 10 0 2 1.96 -12.72 34.48 o -11 1 2 1540.39 1580.31 67.26 o -9 1 2 2185.22 2319.27 61.89 o -7 1 2 13380.17 12517.96 109.09 o -5 1 2 11192.22 10871.83 80.50 o -3 1 2 2258.43 1956.09 28.45 o 3 1 2 21804.80 20998.93 89.81 o 5 1 2 5094.31 4853.31 57.69 o 7 1 2 4995.97 5127.34 73.82 o 9 1 2 1403.08 1391.51 53.63 o 11 1 2 1407.73 1511.09 65.43 o -10 2 2 488.16 458.64 40.91 o -8 2 2 2273.62 2500.47 57.82 o -6 2 2 5226.22 5282.97 65.16 o -4 2 2 5922.36 6103.22 55.33 o -2 2 2 3363.95 3729.53 33.43 o 0 2 2 11987.57 11740.65 167.24 o 2 2 2 9382.17 9694.95 54.67 o 4 2 2 4448.78 4251.89 48.64 o 6 2 2 898.70 849.49 34.35 o 8 2 2 1654.87 1620.30 52.18 o 10 2 2 157.93 168.09 36.97 o -11 3 2 4.65 14.82 37.24 o -9 3 2 3.51 13.11 28.19 o -7 3 2 398.35 453.13 31.60 o -5 3 2 1049.35 1205.59 32.39 o -3 3 2 1016.62 1050.61 23.08 o 1 3 2 5463.61 6074.52 89.22 o 3 3 2 476.71 533.63 20.45 o 5 3 2 4.84 7.08 20.58 o 7 3 2 123.86 117.08 26.35 o 9 3 2 37.86 48.12 31.21 o -10 4 2 3836.68 3968.95 87.58 o -8 4 2 3988.18 3934.99 73.16 o -6 4 2 15654.45 15881.69 113.54 o -4 4 2 20599.09 18960.50 100.56 o -2 4 2 72313.05 57845.71 138.98 o 2 4 2 32222.25 30378.02 104.76 o 4 4 2 12078.10 11647.10 81.82 o 6 4 2 10977.60 11001.76 99.78 o 8 4 2 3889.64 3916.76 74.47 o 10 4 2 1223.24 1266.56 57.43 o -11 5 2 164.54 169.14 41.43 o -9 5 2 296.90 337.62 37.76 o -7 5 2 35.36 33.96 23.60 o -5 5 2 469.05 524.72 26.75 o -3 5 2 3046.23 2967.63 38.94 o -1 5 2 12009.37 12076.51 64.84 o 1 5 2 89.82 125.28 25.17 o 3 5 2 399.11 503.21 20.45 o 5 5 2 641.04 771.08 31.99 o 7 5 2 567.76 549.50 33.96 o 9 5 2 478.47 558.15 42.74 o -10 6 2 666.86 711.42 49.56 o -8 6 2 245.38 320.84 33.43 o -6 6 2 317.13 358.07 29.24 o -4 6 2 6923.23 6625.71 64.77 o -2 6 2 20871.84 19338.76 91.12 o 0 6 2 3583.78 3434.66 59.26 o 2 6 2 2392.83 2163.38 33.70 o 4 6 2 6124.29 6276.68 65.56 o 6 6 2 1117.12 1180.81 41.17 o 8 6 2 599.50 576.25 39.47 o 10 6 2 13.76 27.93 35.40 o -9 7 2 2093.15 2210.58 63.85 o -7 7 2 2222.42 2329.37 56.38 o -5 7 2 7655.45 7695.07 79.06 o -3 7 2 28472.25 26896.30 122.07 o -1 7 2 26780.26 25365.64 303.14 o 1 7 2 6687.79 6776.58 39.54 o 3 7 2 19437.77 18285.53 104.50 o 5 7 2 7061.48 7254.13 79.45 o 7 7 2 3518.26 3597.89 69.10 o 9 7 2 1007.37 1112.89 51.27 o -10 8 2 0.71 4.98 35.93 o -8 8 2 285.84 290.15 33.70 o -6 8 2 794.03 763.48 35.40 o -4 8 2 454.64 505.05 28.06 o -2 8 2 2937.49 3008.01 42.61 o 0 8 2 1293.65 1219.68 19.79 o 2 8 2 94.74 91.12 16.78 o 4 8 2 191.52 199.95 24.52 o 6 8 2 433.88 400.42 32.78 o 8 8 2 181.82 203.36 34.09 o 10 8 2 96.74 102.53 38.02 o -9 9 2 1622.43 1659.11 60.71 o -7 9 2 5185.28 5054.57 81.82 o -5 9 2 5355.08 5137.70 70.54 o -3 9 2 8481.41 7684.71 73.69 o -1 9 2 5791.81 5211.73 39.36 o 1 9 2 3736.03 3600.04 33.65 o 3 9 2 9570.36 8949.30 81.16 o 5 9 2 1841.44 2000.27 49.82 o 7 9 2 2903.60 3108.58 67.39 o 9 9 2 672.85 662.39 46.28 o -10 10 2 238.08 266.16 42.22 o -8 10 2 1392.26 1365.16 54.67 o -6 10 2 2361.13 2288.33 55.46 o -4 10 2 1914.16 1809.11 44.05 o -2 10 2 2171.93 2046.69 41.04 o 0 10 2 4386.41 4649.61 50.61 o 2 10 2 4076.53 4283.10 57.30 o 4 10 2 2416.03 2502.04 51.53 o 6 10 2 231.36 221.06 31.21 o 8 10 2 639.18 654.13 44.05 o -9 11 2 104.13 81.55 36.19 o -7 11 2 334.83 319.92 34.35 o -5 11 2 106.80 244.00 30.29 o -3 11 2 26.89 53.23 22.29 o -1 11 2 718.04 703.88 20.91 o 1 11 2 2137.53 2213.74 31.20 o 3 11 2 943.59 829.29 33.57 o 5 11 2 159.58 156.81 30.03 o 7 11 2 2.61 10.23 28.32 o 9 11 2 34.59 -6.95 37.11 o -8 12 2 1391.48 1376.70 57.56 o -6 12 2 6311.67 6297.66 93.09 o -4 12 2 675.36 844.24 37.89 o -2 12 2 7558.28 7844.67 83.00 o 0 12 2 13916.74 13508.03 119.31 o 2 12 2 11720.80 11217.57 100.30 o 4 12 2 1821.53 1777.38 50.09 o 6 12 2 2446.58 2441.47 63.33 o 8 12 2 699.70 734.11 48.91 o -9 13 2 87.29 26.09 37.50 o -7 13 2 192.90 206.77 34.22 o -5 13 2 1.22 -6.16 27.67 o -3 13 2 946.46 1065.96 40.91 o -1 13 2 566.26 627.71 41.37 o 1 13 2 1455.77 1425.62 30.15 o 3 13 2 2750.63 2617.95 57.17 o 5 13 2 209.61 200.34 32.78 o 7 13 2 108.53 130.85 35.14 o 9 13 2 121.81 164.15 43.14 o -8 14 2 406.81 352.04 43.53 o -6 14 2 1402.07 1449.99 54.02 o -4 14 2 721.50 763.48 37.76 o -2 14 2 795.63 871.38 38.02 o 0 14 2 2410.33 2276.54 37.22 o 2 14 2 562.00 516.98 33.83 o 4 14 2 740.95 833.23 39.60 o 6 14 2 436.69 447.49 39.73 o 8 14 2 269.92 344.57 43.53 o -7 15 2 886.83 807.27 49.43 o -5 15 2 2129.83 2150.00 62.15 o -3 15 2 2181.54 2315.73 56.64 o -1 15 2 1583.16 1513.95 54.28 o 1 15 2 915.34 851.27 27.30 o 3 15 2 1262.70 1234.17 46.94 o 5 15 2 945.09 994.37 47.20 o 7 15 2 882.50 854.47 52.71 o -8 16 2 2.56 -38.94 38.94 o -6 16 2 416.84 336.31 41.04 o -4 16 2 186.13 163.50 32.78 o -2 16 2 846.75 834.15 41.43 o 0 16 2 38.89 66.78 18.50 o 2 16 2 20.52 31.73 25.04 o 4 16 2 63.54 82.08 31.21 o 6 16 2 273.12 240.33 39.07 o -7 17 2 286.47 216.86 41.96 o -5 17 2 565.48 521.96 44.32 o -3 17 2 2972.57 2856.84 70.54 o -1 17 2 982.38 959.07 32.03 o 1 17 2 293.13 339.73 23.83 o 3 17 2 1696.15 1658.98 57.30 o 5 17 2 350.50 364.37 38.94 o 7 17 2 435.72 398.45 46.81 o -6 18 2 137.43 111.97 39.47 o -4 18 2 239.94 215.55 36.06 o -2 18 2 725.92 696.08 43.53 o 0 18 2 1092.50 1183.36 60.38 o 2 18 2 138.02 144.62 32.12 o 4 18 2 407.86 336.31 39.07 o 6 18 2 258.31 244.27 43.79 o -5 19 2 139.30 99.91 38.02 o -3 19 2 587.30 591.32 46.81 o -1 19 2 657.27 610.82 38.55 o 1 19 2 352.56 360.07 27.53 o 3 19 2 519.59 563.00 46.81 o 5 19 2 177.15 188.41 39.99 o -4 20 2 220.16 212.80 41.04 o -2 20 2 677.75 645.08 47.59 o 0 20 2 102.54 131.59 24.43 o 2 20 2 511.49 539.01 44.84 o 4 20 2 263.22 277.44 41.43 o -3 21 2 56.64 18.75 34.48 o -1 21 2 124.76 121.67 25.34 o 1 21 2 71.98 50.16 25.54 o 3 21 2 86.46 78.54 35.53 o -2 22 2 203.26 187.62 42.09 o 0 22 2 272.91 307.28 31.34 o 2 22 2 256.97 355.58 44.05 o -11 1 3 19.74 18.88 35.93 o -9 1 3 111.28 117.61 29.50 o -7 1 3 160.00 139.37 27.93 o -5 1 3 3.63 4.33 16.13 o -3 1 3 526.73 569.95 19.01 o -1 1 3 199.60 241.41 13.57 o 1 1 3 158.90 146.03 9.22 o 3 1 3 482.56 580.97 20.85 o 5 1 3 196.87 167.30 21.76 o 7 1 3 226.44 228.01 29.11 o 9 1 3 46.27 20.72 29.63 o -10 2 3 5.61 29.76 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11 361.62 359.81 29.67 o 2 14 11 261.07 339.85 43.66 o -5 15 11 741.28 854.99 55.33 o -3 15 11 785.53 850.40 51.66 o -1 15 11 1222.16 1258.56 61.49 o 1 15 11 627.66 569.56 49.04 o -2 16 11 1005.98 1022.16 57.43 o 0 16 11 792.26 822.41 39.22 o -8 0 12 5424.02 5654.28 107.64 o -6 0 12 5450.47 5191.06 93.88 o -4 0 12 5513.22 5635.40 89.94 o -2 0 12 12226.70 12028.78 122.46 o 0 0 12 8671.01 8570.44 75.59 o 2 0 12 3021.55 2954.26 69.49 o 4 0 12 3525.61 3542.04 83.13 o 6 0 12 2212.85 2078.55 76.83 o -7 1 12 494.45 469.78 43.27 o -5 1 12 490.08 482.24 38.42 o -3 1 12 205.85 192.61 32.25 o -1 1 12 721.78 728.45 23.03 o 1 1 12 713.20 698.14 60.64 o 3 1 12 907.60 966.44 47.99 o 5 1 12 919.59 905.87 53.49 o -8 2 12 497.37 513.05 46.81 o -6 2 12 529.38 448.93 41.30 o -4 2 12 261.37 366.20 36.32 o -2 2 12 2651.66 2545.84 62.41 o 0 2 12 8.40 13.56 20.35 o 2 2 12 387.00 370.13 37.63 o 4 2 12 82.68 110.79 34.48 o 6 2 12 36.63 47.33 37.76 o -7 3 12 3456.82 3479.11 83.13 o -5 3 12 4584.90 4651.13 84.96 o -3 3 12 4170.50 4233.27 76.96 o -1 3 12 4293.17 4194.14 53.68 o 1 3 12 3653.86 3638.62 52.10 o 3 3 12 1805.13 1705.53 59.26 o 5 3 12 1104.52 1118.14 55.46 o -8 4 12 289.02 271.14 42.22 o -6 4 12 465.54 487.74 42.35 o -4 4 12 1538.52 1554.88 53.10 o -2 4 12 1767.69 1708.41 52.97 o 0 4 12 2000.47 2037.87 40.51 o 2 4 12 1694.70 1791.80 57.69 o 4 4 12 912.26 1075.13 51.27 o 6 4 12 970.42 1067.53 60.84 o -7 5 12 3385.33 3536.93 83.91 o -5 5 12 4743.33 4778.44 88.50 o -3 5 12 4225.33 4117.89 80.37 o -1 5 12 2123.27 2207.12 41.71 o 1 5 12 3730.14 3674.55 54.05 o 3 5 12 3397.83 3391.26 77.75 o 5 5 12 751.50 737.65 49.56 o -8 6 12 276.63 325.56 46.15 o -6 6 12 1322.49 1244.66 57.95 o -4 6 12 21.46 -6.16 30.94 o -2 6 12 193.92 219.48 32.12 o 0 6 12 12.33 -2.49 20.30 o 2 6 12 414.03 370.53 38.42 o 4 6 12 9.17 -13.24 33.43 o -7 7 12 77.47 101.22 38.42 o -5 7 12 43.80 36.58 32.91 o -3 7 12 405.91 352.70 36.45 o -1 7 12 297.89 264.25 23.96 o 1 7 12 221.27 257.80 25.34 o 3 7 12 184.00 156.29 37.76 o 5 7 12 282.93 278.22 43.66 o -6 8 12 3421.49 3412.50 85.22 o -4 8 12 5351.41 5466.92 96.63 o -2 8 12 3999.79 4127.86 80.77 o 0 8 12 3155.60 3205.97 51.92 o 2 8 12 3542.98 3480.42 80.37 o 4 8 12 1721.54 1699.10 68.31 o -7 9 12 76.31 71.06 41.83 o -5 9 12 238.25 227.61 38.68 o -3 9 12 113.21 126.39 34.22 o -1 9 12 213.72 236.50 24.33 o 1 9 12 625.31 588.38 30.58 o 3 9 12 335.71 324.90 39.73 o -6 10 12 712.32 675.89 50.87 o -4 10 12 282.11 254.23 40.51 o -2 10 12 942.67 873.87 48.91 o 0 10 12 400.08 416.18 29.11 o 2 10 12 248.90 287.27 39.07 o 4 10 12 9.14 -8.92 37.50 o -5 11 12 390.94 408.42 43.27 o -3 11 12 1856.43 1798.62 65.03 o -1 11 12 1551.47 1497.72 41.76 o 1 11 12 375.37 376.95 29.48 o 3 11 12 657.97 700.80 51.40 o -6 12 12 360.76 407.76 49.56 o -4 12 12 77.31 88.24 40.51 o -2 12 12 253.40 252.13 40.12 o 0 12 12 352.35 343.18 37.83 o 2 12 12 261.45 310.74 41.83 o -5 13 12 782.07 783.14 54.28 o -3 13 12 1289.69 1382.73 61.23 o -1 13 12 2187.70 2225.46 50.57 o 1 13 12 599.15 675.76 48.51 o -4 14 12 34.77 35.53 38.94 o -2 14 12 38.84 1.84 37.63 o 0 14 12 0.74 -10.73 25.26 o -3 15 12 107.12 111.45 38.81 o -1 15 12 6.57 7.47 38.02 o -7 1 13 114.16 136.62 36.84 o -5 1 13 1.15 21.37 31.60 o -3 1 13 3.22 11.14 29.76 o -1 1 13 193.82 163.36 18.86 o 1 1 13 3.77 14.39 21.17 o 3 1 13 0.94 2.23 31.21 o 5 1 13 26.48 14.68 37.37 o -8 2 13 121.99 133.47 40.38 o -6 2 13 256.62 205.98 36.45 o -4 2 13 77.27 95.98 31.34 o -2 2 13 91.44 104.24 29.76 o 0 2 13 121.01 117.20 22.43 o 2 2 13 22.50 32.65 31.86 o 4 2 13 119.12 129.67 37.76 o -7 3 13 114.54 116.69 38.29 o -5 3 13 34.32 47.07 32.52 o -3 3 13 468.36 430.58 38.42 o -1 3 13 271.37 290.58 25.48 o 1 3 13 51.47 35.77 22.39 o 3 3 13 119.78 110.79 36.06 o 5 3 13 118.57 151.57 39.73 o -6 4 13 76.15 82.73 36.58 o -4 4 13 184.67 194.57 36.32 o -2 4 13 195.73 188.94 34.09 o 0 4 13 27.77 34.98 21.48 o 2 4 13 309.39 347.19 39.07 o 4 4 13 217.40 277.57 40.38 o -7 5 13 10.71 -9.83 36.19 o -5 5 13 31.00 63.20 33.96 o -3 5 13 73.69 68.70 30.16 o -1 5 13 86.77 73.62 21.55 o 1 5 13 69.16 75.52 23.02 o 3 5 13 24.14 13.64 33.57 o -6 6 13 62.60 72.24 38.81 o -4 6 13 286.71 261.57 36.97 o -2 6 13 30.57 38.02 31.07 o 0 6 13 8.63 0.43 20.95 o 2 6 13 265.81 232.46 37.76 o 4 6 13 5.81 19.14 38.02 o -7 7 13 139.26 179.49 40.91 o -5 7 13 752.91 695.30 48.77 o -3 7 13 715.07 698.57 44.97 o -1 7 13 329.36 320.43 26.34 o 1 7 13 564.12 543.31 30.67 o 3 7 13 302.33 271.67 40.65 o -6 8 13 583.92 598.67 47.33 o -4 8 13 413.92 422.19 42.22 o -2 8 13 102.90 114.20 33.96 o 0 8 13 587.05 550.34 30.44 o 2 8 13 558.45 589.62 47.99 o 4 8 13 92.34 90.08 40.65 o -5 9 13 137.40 106.33 38.55 o -3 9 13 30.30 21.11 32.65 o -1 9 13 161.42 193.63 25.01 o 1 9 13 169.27 161.62 26.69 o 3 9 13 8.14 11.41 35.53 o -6 10 13 27.67 31.47 39.47 o -4 10 13 116.62 145.67 37.89 o -2 10 13 231.48 256.20 39.73 o 0 10 13 137.83 155.34 26.56 o 2 10 13 22.39 30.55 34.61 o -5 11 13 408.93 401.73 46.94 o -3 11 13 464.85 428.35 46.02 o -1 11 13 731.57 745.47 36.52 o 1 11 13 373.57 360.96 41.83 o -4 12 13 505.66 611.38 48.38 o -2 12 13 782.39 702.51 52.45 o 0 12 13 831.74 869.07 37.96 o -3 13 13 75.72 94.01 40.78 o -1 13 13 75.07 71.06 38.29 o -6 0 14 486.03 518.16 46.28 o -4 0 14 268.35 308.90 38.55 o -2 0 14 578.43 547.01 43.01 o 0 0 14 364.32 393.22 40.19 o 2 0 14 249.24 236.00 38.55 o 4 0 14 910.37 911.37 57.17 o -7 1 14 1638.09 1657.02 68.44 o -5 1 14 718.51 770.82 47.86 o -3 1 14 1651.44 1548.32 60.71 o -1 1 14 2220.94 2145.68 37.45 o 1 1 14 1021.51 1015.93 64.05 o 3 1 14 507.47 497.58 46.55 o -6 2 14 193.82 192.34 38.68 o -4 2 14 423.61 481.97 42.87 o -2 2 14 13.06 19.67 31.34 o 0 2 14 771.85 790.29 64.84 o 2 2 14 1.82 0.52 33.30 o 4 2 14 2.35 -15.34 37.89 o -7 3 14 42.76 32.39 37.11 o -5 3 14 93.69 70.41 37.76 o -3 3 14 1.27 -26.88 32.12 o -1 3 14 269.59 282.01 39.07 o 1 3 14 281.40 300.79 51.72 o 3 3 14 111.24 142.26 40.12 o -6 4 14 2219.49 2309.31 73.42 o -4 4 14 2995.55 2871.52 77.09 o -2 4 14 1600.17 1601.56 59.92 o 0 4 14 1481.75 1474.67 61.56 o 2 4 14 1579.72 1605.75 64.64 o -5 5 14 0.02 -21.76 37.24 o -3 5 14 81.57 69.75 34.88 o -1 5 14 137.81 153.50 25.12 o 1 5 14 163.89 145.82 25.44 o 3 5 14 178.77 184.48 40.25 o -6 6 14 179.50 194.97 41.17 o -4 6 14 757.97 734.89 48.51 o -2 6 14 3.23 -18.36 33.43 o 0 6 14 63.96 80.38 36.78 o 2 6 14 46.20 35.53 33.83 o -5 7 14 1587.77 1586.22 66.47 o -3 7 14 1418.50 1451.56 58.61 o -1 7 14 452.14 489.04 40.97 o 1 7 14 811.84 864.56 51.66 o 3 7 14 570.94 508.59 49.04 o -4 8 14 158.34 132.82 39.99 o -2 8 14 165.77 156.55 36.06 o 0 8 14 191.06 218.66 28.24 o 2 8 14 333.29 254.36 43.79 o -5 9 14 781.39 733.45 53.63 o -3 9 14 741.39 675.89 50.09 o -1 9 14 571.07 587.00 48.77 o 1 9 14 681.33 667.37 50.35 o -4 10 14 237.60 172.94 44.05 o -2 10 14 129.70 68.57 42.22 o 0 10 14 77.81 79.33 26.75 o -3 11 14 66.42 117.22 39.47 o -1 11 14 4.58 -5.24 35.53 o -5 1 15 22.76 48.25 35.27 o -3 1 15 4.21 28.71 35.40 o -1 1 15 67.71 58.33 25.77 o 1 1 15 0.85 -7.34 33.57 o -4 2 15 3.32 -17.44 36.97 o -2 2 15 152.18 123.38 38.94 o 0 2 15 219.06 209.09 42.48 o 2 2 15 30.49 25.04 36.97 o -5 3 15 125.88 112.63 39.47 o -3 3 15 309.13 302.48 41.30 o -1 3 15 46.62 44.19 32.91 o 1 3 15 63.12 73.95 34.75 o -4 4 15 95.61 96.37 38.68 o -2 4 15 268.52 281.50 40.91 o 0 4 15 12.66 16.32 26.47 o 2 4 15 67.79 68.83 38.02 o -5 5 15 0.27 -3.80 38.15 o -3 5 15 29.35 -0.52 35.66 o -1 5 15 18.20 3.80 36.19 o 1 5 15 3.35 10.36 37.89 o -4 6 15 191.63 162.45 41.83 o -2 6 15 35.59 31.99 35.40 o 0 6 15 73.36 64.56 25.96 o -3 7 15 241.77 219.48 41.69 o -1 7 15 113.92 93.88 37.76 o -2 8 15 221.45 205.19 41.43 o 0 8 15 500.07 453.94 43.27 o -2 0 16 1820.35 1569.83 70.28 o -3 1 16 454.43 393.73 46.28 o -1 1 16 174.66 165.99 39.20 o -2 2 16 250.37 201.00 42.09 o -1 3 16 1086.20 1037.50 59.53 o ------=_NextPart_000_0010_01BEF855.FBABC700 Content-Type: text/plain; name="geom.txt" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="geom.txt" loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe C5 1.9479 . ? Fe C5 1.9479 6_556 ? Fe C4 1.9489 . ? Fe C4 1.9489 6_556 ? Fe C3 1.9495 6_556 ? Fe C3 1.9495 . ? Cu N2 1.9829(19) 5_665 ? Cu N2 1.9829(19) . ? Cu N1 1.9939(17) 5_665 ? Cu N1 1.9939(17) . ? K N3 2.8037 4_454 ? K N3 2.8037 7 ? K N4 2.8672 . ? K N4 2.8672 6 ? K N5 3.2025 2_564 ? K N5 3.2025 5_565 ? K C5 3.3070 2_564 ? K C5 3.3070 5_565 ? N1 C1' 1.461(6) . ? N1 C1 1.483(6) . ? N2 C2' 1.4311(18) . ? N2 C2 1.485(5) . ? C1 C2 1.499(8) . ? C1' C2' 1.487(6) . ? N3 C3 1.1398 . ? N3 K 2.8037 7 ? N4 C4 1.1464 . ? N5 C5 1.1530 . ? N5 K 3.2025 5_565 ? C5 K 3.3070 5_565 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C5 Fe C5 93.9 . 6_556 ? C5 Fe C4 93.0 . . ? C5 Fe C4 87.4 6_556 . ? C5 Fe C4 87.4 . 6_556 ? C5 Fe C4 93.0 6_556 6_556 ? C4 Fe C4 179.3 . 6_556 ? C5 Fe C3 173.4 . 6_556 ? C5 Fe C3 88.0 6_556 6_556 ? C4 Fe C3 93.4 . 6_556 ? C4 Fe C3 86.2 6_556 6_556 ? C5 Fe C3 88.0 . . ? C5 Fe C3 173.4 6_556 . ? C4 Fe C3 86.2 . . ? C4 Fe C3 93.4 6_556 . ? C3 Fe C3 90.8 6_556 . ? N2 Cu N2 180.0 5_665 . ? N2 Cu N1 85.57(8) 5_665 5_665 ? N2 Cu N1 94.43(8) . 5_665 ? N2 Cu N1 94.43(8) 5_665 . ? N2 Cu N1 85.57(8) . . ? N1 Cu N1 180.0 5_665 . ? N3 K N3 91.5 4_454 7 ? N3 K N4 87.6 4_454 . ? N3 K N4 103.4 7 . ? N3 K N4 103.4 4_454 6 ? N3 K N4 87.6 7 6 ? N4 K N4 164.3 . 6 ? N3 K N5 169.9 4_454 2_564 ? N3 K N5 89.4 7 2_564 ? N4 K N5 82.4 . 2_564 ? N4 K N5 86.7 6 2_564 ? N3 K N5 89.4 4_454 5_565 ? N3 K N5 169.9 7 5_565 ? N4 K N5 86.7 . 5_565 ? N4 K N5 82.4 6 5_565 ? N5 K N5 91.6 2_564 5_565 ? N3 K C5 158.6 4_454 2_564 ? N3 K C5 109.2 7 2_564 ? N4 K C5 82.2 . 2_564 ? N4 K C5 83.6 6 2_564 ? N5 K C5 20.3 2_564 2_564 ? N5 K C5 71.3 5_565 2_564 ? N3 K C5 109.2 4_454 5_565 ? N3 K C5 158.6 7 5_565 ? N4 K C5 83.6 . 5_565 ? N4 K C5 82.2 6 5_565 ? N5 K C5 71.3 2_564 5_565 ? N5 K C5 20.3 5_565 5_565 ? C5 K C5 51.0 2_564 5_565 ? C1' N1 C1 21.1(4) . . ? C1' N1 Cu 110.3(3) . . ? C1 N1 Cu 109.0(3) . . ? C2' N2 C2 22.7(2) . . ? C2' N2 Cu 109.56(11) . . ? C2 N2 Cu 109.3(2) . . ? N1 C1 C2 109.1(5) . . ? N2 C2 C1 108.1(5) . . ? N1 C1' C2' 109.6(4) . . ? N2 C2' C1' 113.8(3) . . ? C3 N3 K 179.6 . 7 ? C4 N4 K 172.6 . . ? C5 N5 K 85.0 . 5_565 ? N3 C3 Fe 177.1 . . ? N4 C4 Fe 179.1 . . ? N5 C5 Fe 176.4 . . ? N5 C5 K 74.7 . 5_565 ? Fe C5 K 107.54(3) . 5_565 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Cu N1 C1' -168.9(4) 5_665 . . . ? N2 Cu N1 C1' 11.1(4) . . . . ? N1 Cu N1 C1' 102(100) 5_665 . . . ? N2 Cu N1 C1 168.7(3) 5_665 . . . ? N2 Cu N1 C1 -11.3(3) . . . . ? N1 Cu N1 C1 80(100) 5_665 . . . ? N2 Cu N2 C2' -53(100) 5_665 . . . ? N1 Cu N2 C2' -170.79(11) 5_665 . . . ? N1 Cu N2 C2' 9.21(11) . . . . ? N2 Cu N2 C2 -77(100) 5_665 . . . ? N1 Cu N2 C2 165.1(3) 5_665 . . . ? N1 Cu N2 C2 -14.9(3) . . . . ? C1' N1 C1 C2 -62.1(13) . . . . ? Cu N1 C1 C2 35.1(5) . . . . ? C2' N2 C2 C1 -57.1(5) . . . . ? Cu N2 C2 C1 37.7(5) . . . . ? N1 C1 C2 N2 -47.9(6) . . . . ? C1 N1 C1' C2' 62.1(12) . . . . ? Cu N1 C1' C2' -28.4(7) . . . . ? C2 N2 C2' C1' 65.1(7) . . . . ? Cu N2 C2' C1' -28.2(4) . . . . ? N1 C1' C2' N2 37.9(7) . . . . ? N3 K N4 C4 55.63(13) 4_454 . . . ? N3 K N4 C4 -35.30(11) 7 . . . ? N4 K N4 C4 -169.05(12) 6 . . . ? N5 K N4 C4 -122.80(11) 2_564 . . . ? N5 K N4 C4 145.12(13) 5_565 . . . ? C5 K N4 C4 -143.31(11) 2_564 . . . ? C5 K N4 C4 165.29(13) 5_565 . . . ? K N3 C3 Fe -117(4) 7 . . . ? C5 Fe C3 N3 -84.1(5) . . . . ? C5 Fe C3 N3 23.1(7) 6_556 . . . ? C4 Fe C3 N3 9.0(5) . . . . ? C4 Fe C3 N3 -171.5(5) 6_556 . . . ? C3 Fe C3 N3 102.3(5) 6_556 . . . ? K N4 C4 Fe 60.2(11) . . . . ? C5 Fe C4 N4 62.1(12) . . . . ? C5 Fe C4 N4 155.9(12) 6_556 . . . ? C4 Fe C4 N4 -71.0(12) 6_556 . . . ? C3 Fe C4 N4 -116.3(12) 6_556 . . . ? C3 Fe C4 N4 -25.7(13) . . . . ? K N5 C5 Fe -129.0(4) 5_565 . . . ? C5 Fe C5 N5 128.1(4) 6_556 . . . ? C4 Fe C5 N5 -144.2(3) . . . . ? C4 Fe C5 N5 35.3(4) 6_556 . . . ? C3 Fe C5 N5 21.3(6) 6_556 . . . ? C3 Fe C5 N5 -58.1(4) . . . . ? C5 Fe C5 K 0.0 6_556 . . 5_565 ? C4 Fe C5 K 87.65(3) . . . 5_565 ? C4 Fe C5 K -92.84(3) 6_556 . . 5_565 ? C3 Fe C5 K -106.9(3) 6_556 . . 5_565 ? C3 Fe C5 K 173.715(3) . . . 5_565 ?