# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' bk-d-Cu in R-3 ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 438.53 _exptl_crystal_F_000 3384.00 _reflns_d_resolution_high 0.7709 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z 1/3+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3-x+y,2/3-x,2/3+z 1/3-x,2/3-y,2/3-z 1/3+y,2/3-x+y,2/3-z 1/3+x-y,2/3+x,2/3-z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3-x+y,1/3-x,1/3+z 2/3-x,1/3-y,1/3-z 2/3+y,1/3-x+y,1/3-z 2/3+x-y,1/3+x,1/3-z _cell_length_a 28.09660 _cell_length_b 28.0966 _cell_length_c 16.0265 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 _refln_sint/lambda 0 -3 0 79.29 695.68 123.51 o 0.06165 2 -4 0 3574.91 5017.73 38.90 o 0.07118 -4 5 0 117516.76 121843.53 656.10 o 0.09417 1 -5 0 91212.34 97586.69 1411.52 o 0.09417 3 -6 0 453.18 6.29 54.48 o 0.10677 0 -6 0 4878.73 3133.08 83.18 o 0.12329 -5 7 0 132237.84 143695.03 767.85 o 0.12833 2 -7 0 4445.74 2250.88 70.58 o 0.12833 -7 8 0 25317.66 22433.90 88.42 o 0.15514 -4 8 0 75493.04 69252.74 216.37 o 0.14237 -1 8 0 5259.68 3734.56 33.11 o 0.15514 -6 9 0 26386.81 31186.80 131.95 o 0.16310 -3 9 0 5266.51 3047.34 45.78 o 0.16310 0 -9 0 161.08 173.48 8.38 o 0.18494 -8 10 0 14435.71 13323.59 36.90 o 0.18833 -5 10 0 5962.74 5473.46 50.43 o 0.17796 -2 10 0 1484.59 906.28 22.97 o 0.18833 10 -11 0 16028.92 17631.75 50.99 o 0.21649 -7 11 0 1623.71 1980.17 32.04 o 0.19817 -4 11 0 1753.88 1261.50 28.93 o 0.19817 1 -11 0 14219.92 14126.26 47.75 o 0.21649 9 -12 0 3484.32 4458.08 38.16 o 0.22227 -6 12 0 19200.83 19214.10 94.21 o 0.21355 -3 12 0 5079.04 7073.24 53.51 o 0.22227 0 -12 0 5537.98 6817.65 40.69 o 0.24659 11 -13 0 806.37 893.32 20.59 o 0.24914 -8 13 0 201.75 109.05 14.51 o 0.23339 -5 13 0 105.80 222.52 35.37 o 0.23339 -2 13 0 907.41 702.06 23.65 o 0.24914 13 -14 0 372.00 436.85 20.10 o 0.27798 -10 14 0 10141.79 12383.18 85.21 o 0.25665 -7 14 0 4210.04 6636.60 62.35 o 0.24914 -4 14 0 730.54 1107.07 26.62 o 0.25665 -1 14 0 2252.50 2774.21 38.77 o 0.27798 12 -15 0 377.71 347.38 17.98 o 0.28250 -9 15 0 188.38 186.48 19.16 o 0.26871 -6 15 0 151.59 172.24 18.92 o 0.26871 -3 15 0 1088.45 985.68 24.55 o 0.28250 0 15 0 139.32 164.72 21.05 o 0.30823 14 -16 0 2.64 4.39 15.78 o 0.31028 -11 16 0 18924.13 20195.87 135.92 o 0.29133 -8 16 0 14281.67 13913.69 112.24 o 0.28473 -5 16 0 2258.70 2274.68 47.21 o 0.29133 -2 16 0 53.59 73.91 16.73 o 0.31028 16 -17 0 0.13 4.11 20.44 o 0.33952 -13 17 0 90.96 39.06 28.35 o 0.31634 -10 17 0 1771.14 1492.60 42.66 o 0.30409 -7 17 0 399.78 333.98 28.52 o 0.30409 -4 17 0 67.92 41.34 19.73 o 0.31634 -1 17 0 173.55 209.08 22.97 o 0.33952 -15 18 0 1822.81 1653.50 65.54 o 0.34323 -12 18 0 4836.32 5142.14 79.26 o 0.32620 -9 18 0 3402.97 3645.36 68.46 o 0.32032 -6 18 0 3214.26 3270.10 58.74 o 0.32620 -3 18 0 543.43 718.36 47.89 o 0.34323 0 18 0 272.75 254.06 25.80 o 0.36988 -17 19 0 2.57 25.21 32.77 o 0.37159 -14 19 0 21.75 17.64 30.25 o 0.35054 -11 19 0 575.51 688.78 36.24 o 0.33952 -8 19 0 30.65 25.21 26.73 o 0.33952 -5 19 0 17.16 30.25 35.29 o 0.35054 -2 19 0 162.72 153.76 40.33 o 0.37159 19 -20 0 1404.89 1355.41 29.43 o 0.40110 -16 20 0 820.84 806.58 60.49 o 0.37666 -13 20 0 2442.30 2684.42 70.58 o 0.36121 -10 20 0 977.82 786.42 45.37 o 0.35591 -7 20 0 164.57 80.66 32.77 o 0.36121 -4 20 0 10.91 10.08 40.33 o 0.37666 -1 20 0 0.38 2.52 14.73 o 0.40110 18 -21 0 0.02 0.80 14.17 o 0.40424 -15 21 0 558.16 546.97 45.37 o 0.38498 -12 21 0 206.35 138.63 37.81 o 0.37498 -9 21 0 263.84 269.70 35.29 o 0.37498 -6 21 0 390.97 521.76 45.37 o 0.38498 -3 21 0 382.75 374.05 17.05 o 0.40424 0 21 0 143.85 115.41 19.16 o 0.43152 20 -22 0 677.64 593.24 22.68 o 0.43299 17 -22 0 56.38 51.28 15.76 o 0.41046 -14 22 0 18.43 7.56 35.29 o 0.39633 -11 22 0 279.78 289.87 37.81 o 0.39151 -8 22 0 9.69 12.70 17.98 o 0.39633 -5 22 0 33.50 28.05 15.56 o 0.41046 -2 22 0 782.26 670.86 23.57 o 0.43299 22 -23 0 68.14 28.13 18.15 o 0.46269 19 -23 0 253.40 243.01 19.37 o 0.43736 16 -23 0 17.10 19.31 17.63 o 0.41962 13 -23 0 149.08 119.12 16.98 o 0.41046 -10 23 0 2462.70 2393.44 33.07 o 0.41046 -7 23 0 26.12 6.16 14.64 o 0.41962 -4 23 0 586.06 532.47 21.51 o 0.43736 -1 23 0 0.72 2.29 16.98 o 0.46269 21 -24 0 153.42 165.50 18.81 o 0.46542 18 -24 0 734.31 748.89 30.14 o 0.44454 15 -24 0 95.36 98.57 15.04 o 0.43152 12 -24 0 571.31 632.49 19.10 o 0.42710 -9 24 0 296.92 279.48 21.56 o 0.43152 -6 24 0 575.47 506.92 21.51 o 0.44454 -3 24 0 690.59 503.85 22.57 o 0.46542 0 24 0 14.62 23.76 16.21 o 0.49317 23 -25 0 278.13 262.14 20.27 o 0.49445 20 -25 0 5.83 5.49 17.14 o 0.47083 17 -25 0 29.07 17.21 20.44 o 0.45440 14 -25 0 4.68 5.86 17.98 o 0.44596 11 -25 0 1380.94 1193.92 23.67 o 0.44596 -8 25 0 187.61 164.62 25.80 o 0.45440 -5 25 0 276.88 272.44 20.03 o 0.47083 -2 25 0 211.45 151.89 17.34 o 0.49445 25 -26 0 38.54 20.95 15.48 o 0.52430 22 -26 0 5.29 0.00 15.88 o 0.49828 19 -26 0 2.71 1.05 21.17 o 0.47883 16 -26 0 0.32 12.56 15.88 o 0.46678 13 -26 0 10.83 1.37 20.44 o 0.46269 -10 26 0 657.91 549.49 28.52 o 0.46678 -7 26 0 295.99 239.45 24.95 o 0.47883 -4 26 0 0.01 3.45 20.44 o 0.49828 -1 26 0 11.09 5.70 15.18 o 0.52430 24 -27 0 8.97 1.27 15.18 o 0.52671 21 -27 0 6.50 0.00 19.36 o 0.50460 18 -27 0 298.12 286.79 24.01 o 0.48930 15 -27 0 269.49 247.86 18.92 o 0.48147 12 -27 0 0.49 0.00 19.36 o 0.48147 -9 27 0 4.21 3.75 19.98 o 0.48930 -6 27 0 81.62 72.53 22.97 o 0.50460 -3 27 0 10.53 8.82 19.61 o 0.52671 0 27 0 0.95 0.00 18.65 o 0.55482 26 -28 0 0.51 2.23 13.69 o 0.55596 23 -28 0 1.56 13.41 15.36 o 0.53149 20 -28 0 0.08 0.00 20.44 o 0.51331 17 -28 0 25.82 42.10 15.48 o 0.50208 14 -28 0 5.99 5.21 15.48 o 0.49828 11 -28 0 82.46 72.09 19.98 o 0.50208 8 -28 0 199.71 135.22 17.06 o 0.51331 -5 28 0 12.53 9.15 20.44 o 0.53149 -2 28 0 39.64 11.95 20.44 o 0.55596 28 -29 0 5.37 0.00 22.69 o 0.58591 25 -29 0 4.86 9.75 12.94 o 0.55936 22 -29 0 6.35 4.56 18.65 o 0.53860 19 -29 0 1.08 2.28 18.65 o 0.52430 16 -29 0 11.44 5.31 14.99 o 0.51700 13 -29 0 52.71 61.15 14.99 o 0.51700 10 -29 0 26.03 17.85 19.36 o 0.52430 7 -29 0 85.98 70.72 15.56 o 0.53860 -4 29 0 6.63 5.04 18.65 o 0.55936 -1 29 0 6.72 0.00 22.69 o 0.58591 27 -30 0 3.99 7.56 22.69 o 0.58807 24 -30 0 1.80 8.36 16.86 o 0.56500 21 -30 0 133.50 198.55 19.36 o 0.54792 18 -30 0 32.48 38.77 18.65 o 0.53742 15 -30 0 44.45 56.07 14.99 o 0.53387 12 -30 0 0.10 5.99 13.88 o 0.53742 9 -30 0 0.36 6.86 18.15 o 0.54792 6 -30 0 0.24 2.23 13.69 o 0.56500 3 -30 0 9.65 0.95 13.93 o 0.58807 29 -31 0 0.06 7.56 15.12 o 0.61749 26 -31 0 32.15 35.29 22.69 o 0.59236 23 -31 0 150.63 135.85 16.86 o 0.57279 20 -31 0 7.84 6.30 16.04 o 0.55936 17 -31 0 117.73 99.56 17.82 o 0.55253 14 -31 0 23.31 35.02 16.86 o 0.55253 11 -31 0 40.58 40.05 13.24 o 0.55936 8 -31 0 5.86 0.00 15.75 o 0.57279 5 -31 0 0.27 5.04 17.64 o 0.59236 28 -32 0 5.43 0.00 15.12 o 0.62056 25 -32 0 7.49 15.12 20.16 o 0.59874 22 -32 0 42.84 41.59 14.26 o 0.58266 19 -32 0 7.70 12.60 14.26 o 0.57279 16 -32 0 19.23 21.42 16.04 o 0.56946 13 -32 0 9.18 4.28 13.28 o 0.57279 10 -32 0 2.41 6.30 14.26 o 0.58266 7 -32 0 0.20 2.14 11.48 o 0.59874 4 -32 0 0.01 17.64 15.12 o 0.62056 27 -33 0 47.33 35.29 12.60 o 0.62564 24 -33 0 3.02 2.52 17.64 o 0.60715 21 -33 0 0.73 0.00 12.48 o 0.59450 18 -33 0 33.31 40.33 14.26 o 0.58807 15 -33 0 14.83 18.07 13.28 o 0.58807 12 -33 0 2.89 12.60 13.28 o 0.59450 9 -33 0 7.17 12.60 17.64 o 0.60715 6 -33 0 3.18 20.16 12.60 o 0.62564 26 -34 0 1.06 2.52 10.08 o 0.63269 23 -34 0 2.64 0.00 15.12 o 0.61749 20 -34 0 1.61 0.00 17.64 o 0.60819 17 -34 0 6.39 12.60 15.12 o 0.60506 14 -34 0 0.80 0.00 15.12 o 0.60819 11 -34 0 0.01 2.52 15.12 o 0.61749 8 -34 0 28.09 35.29 10.08 o 0.63269 22 -35 0 1.22 0.00 1.00 o 0.62968 19 -35 0 5.54 7.56 12.60 o 0.62361 16 -35 0 7.60 2.52 12.60 o 0.62361 13 -35 0 10.99 0.00 12.60 o 0.62968 -3 2 1 132280.89 97299.42 186.96 o 0.06268 0 2 1 186400.91 187213.41 612.50 o 0.05160 -5 3 1 47093.30 47967.57 235.08 o 0.09485 -2 3 1 4028.07 611.84 9.68 o 0.06268 1 3 1 12344.38 9192.34 9.48 o 0.08039 -7 4 1 12957.76 15911.21 27.47 o 0.12883 -4 4 1 1033.25 1634.72 47.00 o 0.08792 -1 4 1 45741.48 33150.64 25.21 o 0.08039 2 4 1 178371.78 185555.77 390.48 o 0.11312 -9 5 1 10423.10 6973.64 32.41 o 0.16350 -6 5 1 10148.26 12274.66 124.51 o 0.11859 -3 5 1 2148.95 1933.28 27.73 o 0.09485 0 -5 -1 82505.05 96888.48 352.88 o 0.10738 3 5 1 8190.58 9984.61 66.54 o 0.14719 11 -6 -1 788.60 1627.52 42.34 o 0.19849 -8 6 1 4720.72 3482.86 35.11 o 0.15143 -5 6 1 184011.86 192895.70 1036.52 o 0.11859 -1 -6 -1 91777.04 90254.33 357.92 o 0.13831 -4 -6 -1 18164.20 20732.14 89.54 o 0.18184 -13 7 1 1015.18 415.11 21.19 o 0.23366 -10 7 1 13426.99 11315.27 45.98 o 0.18529 -7 7 1 53882.08 52719.33 147.69 o 0.14719 -4 7 1 111505.10 105193.79 1106.53 o 0.12883 1 -7 -1 22647.12 19668.07 216.77 o 0.13831 2 7 1 11719.50 11049.99 77.46 o 0.17107 5 7 1 159.90 67.34 12.88 o 0.21679 15 -8 -1 7415.16 7200.03 56.12 o 0.26895 -12 8 1 2545.62 3138.60 27.07 o 0.21969 -9 8 1 6484.62 8240.34 58.74 o 0.17832 -6 8 1 21316.64 23989.32 89.95 o 0.15143 3 -8 -1 476.46 609.98 105.86 o 0.14719 0 8 1 55.26 37.97 4.88 o 0.16732 3 8 1 180.70 249.64 15.23 o 0.20477 -6 -8 -1 8082.59 8850.15 68.15 o 0.25193 17 -9 -1 3607.21 3511.16 75.62 o 0.30431 -14 9 1 22.46 97.93 14.41 o 0.25443 -11 9 1 75.94 1.42 16.36 o 0.21087 -8 9 1 824.39 573.49 14.99 o 0.17832 -5 9 1 53653.95 47549.74 132.77 o 0.16350 -2 9 1 823.64 1586.04 29.56 o 0.17107 1 9 1 2287.84 2032.53 24.97 o 0.19849 4 9 1 551.36 777.81 20.76 o 0.23902 -7 -9 -1 19265.18 20227.64 161.32 o 0.28717 19 -10 -1 109.67 50.41 35.29 o 0.33971 16 -10 -1 232.39 352.88 37.81 o 0.28937 -13 10 1 4815.90 4933.80 45.94 o 0.24427 -10 10 1 298.39 207.72 11.89 o 0.20784 -7 10 1 1125.80 1667.46 19.98 o 0.18529 -4 10 1 1004.03 1149.57 26.65 o 0.18184 -1 10 1 10133.45 9891.09 69.92 o 0.19849 2 10 1 13392.46 16709.95 49.98 o 0.23094 -5 -10 -1 876.86 1182.12 24.45 o 0.27362 -8 -10 -1 14997.91 14934.42 153.76 o 0.32249 21 -11 -1 418.08 446.14 37.81 o 0.37515 18 -11 -1 1721.21 1598.05 57.97 o 0.32445 -15 11 1 1733.71 2062.46 50.21 o 0.27821 -12 11 1 13466.21 16696.41 68.61 o 0.23902 -9 11 1 9342.83 10055.10 39.44 o 0.21087 -6 11 1 10245.07 8959.10 57.90 o 0.19849 -3 11 1 3625.58 3379.71 39.53 o 0.20477 0 11 1 9567.16 9798.27 44.56 o 0.22818 3 11 1 17239.69 18103.05 73.39 o 0.26420 -6 -11 -1 151.37 262.14 37.81 o 0.30844 -9 -11 -1 526.34 448.66 42.85 o 0.35787 -23 12 1 9.19 10.12 14.05 o 0.41062 20 -12 -1 440.95 357.92 45.37 o 0.35964 17 -12 -1 1639.73 1799.69 57.97 o 0.31252 -14 12 1 6604.68 7828.65 59.21 o 0.27129 -11 12 1 16023.13 17727.49 61.61 o 0.23902 -8 12 1 782.68 801.75 22.23 o 0.21969 -5 12 1 25.00 29.97 27.47 o 0.21679 -2 12 1 2772.19 2774.13 30.77 o 0.23094 1 12 1 1537.75 2052.10 31.50 o 0.25936 -4 -12 -1 29.95 37.13 24.00 o 0.29800 -7 -12 -1 2132.17 2200.46 75.62 o 0.34342 -10 -12 -1 2.88 7.44 23.62 o 0.39328 -25 13 1 335.94 307.45 19.73 o 0.44610 22 -13 -1 95.53 66.24 19.96 o 0.39489 19 -13 -1 97.77 85.70 37.81 o 0.34709 -16 13 1 822.38 881.78 33.91 o 0.30431 -13 13 1 31.17 25.82 15.61 o 0.26895 -10 13 1 9131.25 9973.64 53.81 o 0.24427 -7 13 1 2749.12 2814.12 22.18 o 0.23366 -4 13 1 177.87 349.13 13.52 o 0.23902 -1 13 1 29765.09 33218.75 105.71 o 0.25936 2 13 1 820.94 977.85 21.40 o 0.29155 -5 -13 -1 621.50 519.24 42.85 o 0.33217 -8 -13 -1 6.28 0.00 32.77 o 0.37851 11 13 1 490.91 442.94 22.43 o 0.42873 27 -14 -1 662.39 654.44 30.25 o 0.48161 24 -14 -1 79.09 46.88 19.73 o 0.43020 21 -14 -1 85.22 100.82 40.33 o 0.38184 18 -14 -1 8.93 2.52 30.25 o 0.33784 -15 14 1 450.13 444.48 22.97 o 0.30011 -12 14 1 1133.83 1080.35 25.95 o 0.27129 -9 14 1 3317.78 3618.35 46.67 o 0.25443 -6 14 1 2595.82 3605.93 38.64 o 0.25193 -3 14 1 275.14 415.86 16.97 o 0.26420 0 14 1 880.34 1002.78 23.40 o 0.28937 -3 -14 -1 3270.68 3640.67 64.80 o 0.32445 -6 -14 -1 505.71 688.12 47.89 o 0.36661 9 14 1 57.70 43.89 18.90 o 0.41369 12 14 1 148.72 164.63 16.37 o 0.46420 -29 15 1 465.81 476.39 20.37 o 0.51712 -26 15 1 35.92 14.42 14.48 o 0.46556 23 -15 -1 560.67 569.45 20.13 o 0.41674 20 -15 -1 180.63 151.23 37.81 o 0.37176 17 -15 -1 79.35 60.49 32.77 o 0.33217 -14 15 1 236.74 214.37 18.80 o 0.30011 -11 15 1 4216.27 5092.21 54.91 o 0.27821 -8 15 1 2693.53 3384.75 47.43 o 0.26895 -5 15 1 769.56 1111.87 32.17 o 0.27362 -2 15 1 2645.89 2612.40 29.11 o 0.29155 1 15 1 1183.09 1426.33 34.04 o 0.32052 -4 -15 -1 194.29 342.80 35.29 o 0.35787 7 15 1 108.65 112.57 18.90 o 0.40126 10 15 1 119.45 123.28 15.97 o 0.44894 13 15 1 8.80 9.81 14.99 o 0.49968 -31 16 1 348.80 351.44 16.93 o 0.55265 -28 16 1 1.08 3.78 19.61 o 0.50095 25 -16 -1 180.18 140.34 19.96 o 0.45175 22 -16 -1 1688.25 1741.89 29.91 o 0.40596 19 -16 -1 1071.11 1061.16 57.97 o 0.36488 -16 16 1 8.12 7.56 19.61 o 0.33026 -13 16 1 4122.37 4045.55 61.76 o 0.30431 -10 16 1 3719.39 3339.04 57.74 o 0.28937 -7 16 1 1976.04 2092.08 44.56 o 0.28717 -4 16 1 3222.85 3445.75 43.37 o 0.29800 -1 16 1 5663.83 6545.07 50.00 o 0.32052 -2 -16 -1 1543.75 1505.72 43.36 o 0.35252 -5 -16 -1 786.12 730.97 45.37 o 0.39167 8 16 1 577.34 557.67 22.43 o 0.43605 11 16 1 334.15 324.50 20.27 o 0.48423 14 16 1 0.42 1.74 14.01 o 0.53518 -33 17 1 19.08 25.21 17.64 o 0.58818 -30 17 1 90.24 76.66 14.99 o 0.53636 -27 17 1 19.74 8.85 16.31 o 0.48684 24 -17 -1 40.10 40.90 16.71 o 0.44039 21 -17 -1 373.31 438.82 20.60 o 0.39809 18 -17 -1 53.96 100.82 32.77 o 0.36139 -15 17 1 338.67 332.32 23.39 o 0.33217 -12 17 1 456.66 466.81 34.45 o 0.31252 -9 17 1 3913.78 3738.46 60.52 o 0.30431 -6 17 1 1109.94 1338.39 36.00 o 0.30844 -3 17 1 4.46 12.02 19.47 o 0.32445 0 -17 -1 577.58 620.44 34.46 o 0.35072 -3 -17 -1 13.34 2.52 35.29 o 0.38515 6 17 1 9.73 15.44 17.98 o 0.42576 9 17 1 95.63 57.44 19.16 o 0.47097 12 17 1 127.64 97.88 16.45 o 0.51956 15 17 1 5.34 17.64 15.07 o 0.57069 -35 18 1 14.36 25.21 12.60 o 0.62372 -32 18 1 107.18 118.47 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