# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' jk5a ce/fe/s in R-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1910.60 _exptl_crystal_F_000 4716.00 _reflns_d_resolution_high 0.7829 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' _cell_length_a 14.0426 _cell_length_b 14.0426 _cell_length_c 21.7760 _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 -1 2 0 34457.34 43112.74 605.12 o 0 3 0 432499.44 493960.06 4802.71 o -2 4 0 1168573.00 1085918.38 12186.52 o -1 5 0 40590.67 58048.09 321.19 o -3 6 0 3650388.00 2885233.75 9369.55 o 0 6 0 24.59 3946.74 332.39 o -2 7 0 325988.84 352698.38 2557.28 o -4 8 0 49616.65 42507.16 470.02 o -1 8 0 755454.50 736231.88 4798.32 o -3 9 0 6754.82 12079.56 298.04 o 0 9 0 17457.24 16133.36 451.16 o -5 10 0 2689658.50 2701513.75 21901.03 o -2 10 0 446897.50 467438.41 2804.87 o -4 11 0 47682.93 49998.86 496.99 o -1 11 0 20185.50 18505.87 229.01 o -6 12 0 8336.73 11617.90 756.56 o -3 12 0 385071.63 376318.63 2939.29 o 0 12 0 36417.91 39953.90 696.85 o -5 13 0 326856.13 337710.91 2014.37 o -2 13 0 611857.63 604801.06 3569.66 o -7 14 0 820381.50 838785.31 7759.61 o -4 14 0 3371.20 4399.16 442.82 o -1 14 0 10717.36 10419.36 355.29 o -6 15 0 3426.56 4024.31 243.88 o -3 15 0 142070.41 132970.23 899.95 o 0 15 0 558279.56 560368.94 8457.94 o -8 16 0 691253.06 702797.19 7730.85 o -5 16 0 20298.38 17653.67 275.74 o -2 16 0 65893.08 57882.32 653.88 o -7 17 0 31913.99 30605.82 309.04 o -4 17 0 208487.67 210037.03 2654.88 o -1 1 1 2567.75 9415.15 631.78 o 0 2 1 39598.25 36943.00 554.94 o -2 3 1 4788.35 6742.88 321.63 o -4 4 1 10892.55 13463.37 392.41 o -1 4 1 3992.79 5310.27 292.03 o -3 5 1 13665.16 11749.10 273.49 o 0 5 1 9934.12 10369.51 342.49 o -5 6 1 3146.66 5022.48 237.66 o -2 6 1 11478.77 12625.81 252.86 o -7 7 1 31248.81 29303.79 342.78 o -4 7 1 356.28 1610.67 214.58 o -1 7 1 3.17 876.46 219.24 o -6 8 1 24652.01 27529.93 251.39 o -3 8 1 391.67 1183.57 211.90 o 0 8 1 15984.90 11713.29 331.03 o -8 9 1 1825.42 2771.07 231.04 o -5 9 1 1064.76 4075.37 209.02 o -2 9 1 15226.89 15281.89 227.42 o -10 10 1 98.25 1174.38 313.31 o -7 10 1 9463.39 11124.08 225.37 o -4 10 1 6568.06 5675.52 226.01 o -1 10 1 18793.17 18357.58 240.60 o -9 11 1 16174.92 15583.56 217.40 o -6 11 1 2782.73 2118.10 214.94 o -3 11 1 35551.01 36263.15 356.69 o 0 11 1 24142.48 25589.07 341.83 o -11 12 1 17557.95 16919.78 235.58 o -8 12 1 7175.61 6981.28 221.45 o -5 12 1 51722.93 53988.00 432.49 o -2 12 1 10306.50 9899.07 213.01 o -13 13 1 12.38 567.42 328.40 o -10 13 1 7883.82 10600.08 239.49 o -7 13 1 5020.62 5404.58 213.75 o -4 13 1 3199.39 3739.89 226.78 o -1 13 1 3229.93 2943.33 229.14 o -12 14 1 505.53 1352.27 252.08 o -9 14 1 66683.38 62496.84 504.49 o -6 14 1 22822.43 22585.72 240.79 o -3 14 1 5950.63 5266.81 235.04 o 0 14 1 2246.35 2762.26 332.26 o -14 15 1 4192.42 4763.03 250.32 o -11 15 1 5723.51 5501.93 242.10 o -8 15 1 1309.82 1910.87 223.79 o -5 15 1 1519.73 1861.88 237.06 o -2 15 1 6966.02 7454.92 246.20 o -13 16 1 17142.53 18573.48 303.88 o -10 16 1 2156.19 2365.24 246.32 o -7 16 1 12742.49 11035.69 258.08 o -4 16 1 500.58 934.10 267.71 o -1 16 1 8349.60 7579.42 289.61 o -12 17 1 21705.32 20174.79 298.17 o -9 17 1 1899.52 1217.64 267.11 o -6 17 1 11435.18 9856.88 283.51 o 0 1 2 71647.04 32818.35 827.58 o -2 2 2 44577.17 18165.05 484.00 o -1 3 2 104.46 734.67 333.56 o -3 4 2 316.68 1728.47 283.74 o 0 4 2 21375.37 30394.04 428.04 o -5 5 2 20364.43 21171.63 356.66 o -2 5 2 266745.81 243872.38 1757.51 o -4 6 2 26706.21 19147.00 245.21 o -1 6 2 28282.18 22826.47 255.40 o -6 7 2 55136.50 55181.91 399.26 o -3 7 2 48179.76 58443.00 569.56 o 0 7 2 9111.42 7134.49 311.19 o -8 8 2 42988.78 43443.18 378.25 o -5 8 2 119863.16 99404.99 630.43 o -2 8 2 12841.00 11743.91 233.18 o -7 9 2 16469.45 16497.18 236.02 o -4 9 2 217939.53 205069.34 1529.19 o -1 9 2 6497.50 6596.65 226.87 o -9 10 2 867.80 1015.98 214.22 o -6 10 2 1680.81 3147.87 222.91 o -3 10 2 2841.76 3128.12 226.44 o 0 10 2 109635.15 105752.92 549.05 o -11 11 2 13807.21 15770.98 339.79 o -8 11 2 848.64 1491.05 233.57 o -5 11 2 206.96 919.93 214.26 o -2 11 2 122621.14 128298.40 1071.52 o -10 12 2 141309.97 146398.89 1048.07 o -7 12 2 140.35 843.78 236.62 o -4 12 2 474.84 1144.05 234.58 o -1 12 2 69020.49 68563.54 558.04 o -12 13 2 7230.90 6360.25 237.72 o -9 13 2 1197.91 2238.61 210.77 o -6 13 2 11176.18 12366.81 232.66 o -3 13 2 1086.82 1441.60 211.77 o 0 13 2 7289.42 9460.98 342.91 o -14 14 2 24372.23 27103.29 411.46 o -11 14 2 19747.80 16016.65 240.75 o -8 14 2 40390.33 46411.33 342.80 o -5 14 2 6633.54 7586.16 223.93 o -2 14 2 24042.89 20255.04 280.86 o -13 15 2 23140.45 22162.78 271.73 o -10 15 2 27083.86 24919.67 246.23 o -7 15 2 85448.55 85829.54 607.90 o -4 15 2 3868.54 3639.31 238.48 o -1 15 2 34518.11 36177.66 368.97 o -12 16 2 44194.49 40760.33 351.06 o -9 16 2 3690.11 3807.86 247.53 o -6 16 2 1299.07 1271.37 244.36 o -3 16 2 9010.57 10242.49 269.49 o -11 17 2 15147.53 16610.19 269.18 o -8 17 2 26551.76 20880.14 308.35 o -5 17 2 72566.55 74066.61 616.52 o 0 0 3 1886.57 3508.74 1420.62 o -1 2 3 3695.23 1989.19 405.08 o -3 3 3 1762480.88 1790427.63 25006.77 o 0 3 3 1650862.50 1928931.63 36977.54 o -2 4 3 876.08 8750.80 352.72 o -4 5 3 1396188.63 1468037.63 10381.13 o -1 5 3 1324289.88 1301068.63 13286.54 o -6 6 3 800372.69 881333.94 7630.09 o -3 6 3 16.09 2332.61 241.65 o 0 6 3 636762.63 612918.81 5857.96 o -5 7 3 1566407.13 1491531.75 9326.30 o -2 7 3 1646062.25 1639620.25 15987.28 o -7 8 3 41901.68 35975.04 492.29 o -4 8 3 766.89 1355.21 226.77 o -1 8 3 98228.16 100961.40 712.93 o -9 9 3 585400.88 573066.81 4193.67 o -6 9 3 8431.70 9515.45 238.53 o -3 9 3 11845.40 18123.73 282.88 o 0 9 3 581681.81 610413.31 4697.22 o -8 10 3 1191131.75 1156607.75 9377.34 o -5 10 3 739.26 2058.27 282.71 o -2 10 3 1040599.19 1039405.19 8782.33 o -10 11 3 257270.52 258645.63 1829.93 o -7 11 3 79167.34 75345.04 479.67 o -4 11 3 55697.50 54613.19 446.30 o -1 11 3 339813.41 345552.16 2639.47 o -12 12 3 424365.72 422246.59 4090.75 o -9 12 3 65241.63 69973.28 518.92 o -6 12 3 787.12 1731.03 223.95 o -3 12 3 49120.59 49451.23 455.09 o 0 12 3 460313.91 476683.53 5782.93 o -11 13 3 2030.28 2153.34 216.88 o -8 13 3 533389.50 530718.31 4138.78 o -5 13 3 534329.63 531903.56 3295.17 o -2 13 3 5231.08 4138.46 236.73 o -13 14 3 25720.76 25962.38 815.58 o -10 14 3 137746.28 144902.25 953.09 o -7 14 3 497.51 1298.63 217.38 o -4 14 3 100618.63 110558.10 944.06 o -1 14 3 2916.66 2988.93 243.94 o -15 15 3 28850.40 29445.90 715.02 o -12 15 3 568031.44 577832.31 3683.55 o -9 15 3 83158.52 87954.02 650.35 o -6 15 3 123950.01 132172.80 900.89 o -3 15 3 592367.44 599735.19 4258.54 o 0 15 3 20697.65 26518.22 491.66 o -14 16 3 517.03 1472.86 263.60 o -11 16 3 160323.55 149386.70 1308.23 o -8 16 3 1447.37 3277.13 240.44 o -5 16 3 110448.73 105616.59 834.74 o -2 16 3 5802.52 5123.69 279.71 o -13 17 3 7108.08 7742.77 273.88 o -10 17 3 208019.94 211513.84 2286.14 o -7 17 3 261398.50 269743.56 2478.48 o -4 17 3 23975.61 21205.43 347.52 o -1 1 4 90150.13 69510.10 835.87 o 0 2 4 3434.07 6608.43 450.70 o -2 3 4 803.40 581.71 293.53 o -4 4 4 76695.83 87020.45 807.92 o -1 4 4 55098.34 63297.26 494.78 o -3 5 4 144026.63 145179.64 931.79 o 0 5 4 1319.88 918.38 380.21 o -5 6 4 11615.36 12243.25 245.80 o -2 6 4 35572.78 32678.58 277.17 o -7 7 4 60131.28 52712.16 598.23 o -4 7 4 11934.20 9864.08 220.03 o -1 7 4 11231.28 11991.77 219.38 o -6 8 4 9423.71 9494.67 239.45 o -3 8 4 4237.52 4267.46 211.81 o 0 8 4 116284.59 117586.86 1436.69 o -8 9 4 41839.52 43005.04 288.13 o -5 9 4 13274.93 12124.00 219.55 o -2 9 4 28564.37 30286.05 317.51 o -10 10 4 7004.11 7424.22 321.03 o -7 10 4 78528.29 77417.80 540.45 o -4 10 4 284.38 578.80 224.25 o -1 10 4 10.36 696.26 213.15 o -9 11 4 520.04 1356.83 213.15 o -6 11 4 103756.83 105166.70 857.52 o -3 11 4 23172.87 22930.96 256.05 o 0 11 4 11.08 697.72 305.38 o -11 12 4 12109.62 13670.94 224.50 o -8 12 4 10418.60 10286.47 228.92 o -5 12 4 2259.51 2879.21 214.00 o -2 12 4 2732.73 3710.87 234.19 o -13 13 4 31064.09 32220.38 411.40 o -10 13 4 1053.32 1711.36 213.93 o -7 13 4 14785.02 14543.96 245.05 o -4 13 4 7847.23 8425.03 227.82 o -1 13 4 32243.16 30087.73 272.03 o -12 14 4 61218.92 61784.53 463.57 o -9 14 4 1765.14 1366.97 232.94 o -6 14 4 4440.78 4094.31 227.97 o -3 14 4 31241.69 29880.67 278.16 o 0 14 4 48167.20 43028.67 500.97 o -14 15 4 6.85 688.23 281.65 o -11 15 4 31.78 672.31 247.57 o -8 15 4 10697.75 13250.64 262.00 o -5 15 4 15045.52 13541.58 250.70 o -2 15 4 4760.94 3776.96 274.80 o -13 16 4 26522.48 25384.76 392.77 o -10 16 4 11063.55 11227.00 267.48 o -7 16 4 10456.98 10680.33 251.11 o -4 16 4 9649.62 9280.75 273.02 o -12 17 4 1324.28 1348.45 267.53 o -9 17 4 54412.10 51519.98 556.46 o -6 17 4 21954.30 17599.44 286.55 o 0 1 5 66280.67 73443.77 729.76 o -2 2 5 231957.30 215801.81 2934.21 o -1 3 5 5062.48 9886.61 327.82 o -3 4 5 47122.37 58156.21 356.20 o 0 4 5 573646.56 542063.50 4994.98 o -5 5 5 231934.23 246143.58 1590.73 o -2 5 5 11793.74 13964.69 272.11 o -4 6 5 15244.84 12808.66 261.31 o -1 6 5 47995.63 37432.62 356.30 o -6 7 5 71420.39 62495.74 396.69 o -3 7 5 26341.77 33501.39 252.70 o 0 7 5 147770.59 150282.78 1712.69 o -8 8 5 7656.27 7166.91 330.13 o -5 8 5 147921.67 132182.66 1143.86 o -2 8 5 12842.15 15300.03 235.33 o -7 9 5 46304.98 52259.46 405.49 o -4 9 5 13039.40 14609.48 236.89 o -1 9 5 427.25 1175.27 232.40 o -9 10 5 98586.73 96134.22 581.83 o -6 10 5 72458.73 76974.44 506.07 o -3 10 5 354940.38 345953.06 2300.72 o 0 10 5 59302.62 59172.86 656.06 o -11 11 5 3325.14 4127.18 311.31 o -8 11 5 24166.13 24937.04 235.33 o -5 11 5 12485.77 13527.75 228.07 o -2 11 5 76.42 600.37 251.72 o -10 12 5 55955.17 55183.00 298.77 o -7 12 5 104777.23 104861.87 698.00 o -4 12 5 3528.66 6204.80 231.35 o -1 12 5 13537.17 14054.12 241.67 o -12 13 5 3007.19 4359.75 240.14 o -9 13 5 13435.54 13793.57 227.75 o -6 13 5 3547.47 4200.85 227.76 o -3 13 5 18333.23 18388.63 243.70 o 0 13 5 70948.11 73835.89 981.66 o -14 14 5 10377.85 8794.41 372.25 o -11 14 5 64939.52 67060.23 440.45 o -8 14 5 36040.25 33482.68 273.30 o -5 14 5 87204.21 91534.35 768.64 o -2 14 5 46438.21 46526.62 384.70 o -13 15 5 81228.91 88672.44 943.70 o -10 15 5 10874.11 12219.84 262.90 o -7 15 5 49588.32 45396.98 380.03 o -4 15 5 108.86 805.49 278.50 o -1 15 5 1782.29 1595.71 275.69 o -12 16 5 17848.69 21939.12 308.93 o -9 16 5 8687.35 8664.32 247.27 o -6 16 5 932.09 1192.44 266.64 o -3 16 5 278.69 624.50 277.87 o -11 17 5 9196.04 12664.27 271.06 o -8 17 5 6498.71 6042.30 270.45 o -5 17 5 59467.67 49946.53 618.22 o 0 0 6 2872389.50 3285183.75 197562.77 o -1 2 6 140858.69 129527.95 835.64 o -3 3 6 2427522.50 2584378.50 41489.16 o 0 3 6 2311819.50 2574743.50 41426.12 o -2 4 6 715663.56 747778.50 6057.89 o -4 5 6 70650.96 67050.91 590.69 o -1 5 6 37820.27 36225.02 339.99 o -6 6 6 307190.09 297184.31 3054.69 o -3 6 6 551857.25 614391.19 3627.85 o 0 6 6 299549.22 278812.88 2434.98 o -5 7 6 399125.84 368079.31 2145.17 o -2 7 6 436098.50 421107.25 3196.40 o -7 8 6 384639.25 387470.44 2138.15 o -4 8 6 86996.63 78536.45 549.03 o -1 8 6 387010.94 407600.47 3143.46 o -9 9 6 7808.03 6556.18 326.54 o -6 9 6 259585.84 248660.36 2181.30 o -3 9 6 213673.06 196459.34 1551.53 o 0 9 6 18960.43 15313.68 397.41 o -8 10 6 380973.81 367684.50 2271.93 o -5 10 6 1688165.88 1738271.38 18529.63 o -2 10 6 397790.59 391615.03 2843.65 o -10 11 6 37665.94 35986.50 309.97 o -7 11 6 166610.63 160352.95 1078.42 o -4 11 6 197355.33 198588.30 1381.84 o -1 11 6 27229.79 25265.47 362.76 o -12 12 6 168838.28 176805.75 1645.17 o -9 12 6 123521.91 122776.78 755.45 o -6 12 6 64152.60 59613.86 443.81 o -3 12 6 136974.88 137438.64 1089.14 o 0 12 6 152187.56 157145.41 1451.48 o -11 13 6 351713.88 346610.31 2259.48 o -8 13 6 331156.22 328759.00 2223.63 o -5 13 6 265349.06 275240.22 1658.34 o -2 13 6 324883.41 318547.47 2212.97 o -13 14 6 49040.13 48227.63 397.85 o -10 14 6 36223.91 40277.69 380.04 o -7 14 6 79054.58 84786.94 622.16 o -4 14 6 26796.73 31887.72 459.17 o -1 14 6 69058.43 68060.29 583.19 o -15 15 6 402689.38 382736.75 6533.64 o -12 15 6 132773.20 131971.66 1013.92 o -9 15 6 11210.07 13033.66 271.27 o -6 15 6 14415.74 18308.22 334.21 o -3 15 6 123855.09 124854.41 867.48 o 0 15 6 380624.72 359050.94 6049.64 o -14 16 6 66529.23 64168.72 859.55 o -11 16 6 14997.83 15342.79 264.44 o -8 16 6 364664.25 343655.25 2789.53 o -5 16 6 28248.89 30909.87 350.73 o -2 16 6 49128.81 45446.01 650.51 o -10 17 6 176136.58 178365.98 1682.33 o -7 17 6 187328.03 184827.25 2214.00 o -1 1 7 7620.55 19478.27 484.97 o 0 2 7 62815.35 52534.48 758.31 o -2 3 7 336.36 430.12 282.85 o -4 4 7 41456.72 42103.28 408.11 o -1 4 7 65262.31 66949.86 345.34 o -3 5 7 28140.90 25271.17 288.61 o 0 5 7 49093.61 50410.77 842.23 o -5 6 7 82975.04 82835.38 472.00 o -2 6 7 7980.92 10393.50 258.72 o -7 7 7 29546.52 31612.46 360.18 o -4 7 7 59174.60 64951.46 505.70 o -1 7 7 11737.76 11382.92 262.70 o -6 8 7 55176.09 57739.34 344.94 o -3 8 7 32404.48 31004.50 258.86 o 0 8 7 29015.39 28742.39 351.04 o -8 9 7 2530.89 3136.99 227.03 o -5 9 7 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