# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' bar5 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 623.17 _exptl_crystal_F_000 1140.00 _reflns_d_resolution_high 0.7115 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 6.7301 _cell_length_b 22.3020 _cell_length_c 7.4309 _cell_angle_alpha 90.000 _cell_angle_beta 113.827 _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 388346.53 393527.00 3500.41 o 4 0 0 162049.73 162496.48 2346.50 o 6 0 0 111633.83 110933.38 2335.51 o 8 0 0 47753.03 47965.77 668.93 o 1 1 0 7796.93 7942.96 72.48 o 3 1 0 20115.30 21607.13 225.61 o 5 1 0 508.41 619.19 27.32 o 7 1 0 294.92 248.38 50.19 o 2 2 0 2611.85 2063.57 64.67 o 4 2 0 4175.23 4316.08 350.60 o 6 2 0 1922.93 2122.80 142.55 o 8 2 0 443.19 532.82 108.04 o 1 3 0 26622.77 25015.66 491.47 o 3 3 0 28605.55 29486.23 267.53 o 5 3 0 2607.84 2564.05 146.95 o 7 3 0 6306.89 6303.95 205.87 o 0 4 0 26635.72 25061.21 216.29 o 2 4 0 8857.57 7582.15 159.24 o 4 4 0 16351.58 16338.01 236.91 o 6 4 0 10813.64 10366.34 244.58 o 8 4 0 1357.39 1355.61 110.23 o 1 5 0 1889.13 1749.12 54.27 o 3 5 0 287.24 322.66 27.17 o 5 5 0 325.61 354.34 35.69 o 7 5 0 54.73 147.91 77.77 o 0 6 0 103.74 158.35 65.13 o 2 6 0 2930.29 3148.03 89.37 o 4 6 0 454.00 536.37 30.66 o 6 6 0 1170.20 1206.10 69.48 o 8 6 0 70.64 127.96 105.17 o 1 7 0 238400.48 217963.92 1697.89 o 3 7 0 229926.42 219454.44 2458.77 o 5 7 0 114602.05 116005.21 762.93 o 7 7 0 65605.98 63798.93 962.67 o 0 8 0 11409.79 10720.85 200.70 o 2 8 0 10533.12 10277.62 400.28 o 4 8 0 7031.77 7331.44 180.17 o 6 8 0 5736.52 5606.16 195.57 o 8 8 0 2951.43 2945.70 108.72 o 1 9 0 10774.03 10286.69 279.33 o 3 9 0 18514.38 18389.09 464.80 o 5 9 0 6403.85 6280.57 189.38 o 7 9 0 2773.93 2834.55 137.94 o 0 10 0 56855.31 55751.92 505.26 o 2 10 0 18485.22 18440.08 230.29 o 4 10 0 3757.68 3880.97 189.26 o 6 10 0 4532.26 4472.74 170.52 o 8 10 0 2742.71 2635.94 97.97 o 1 11 0 16162.88 14928.88 322.26 o 3 11 0 15632.67 15098.06 238.02 o 5 11 0 7000.57 6920.75 208.93 o 7 11 0 2687.40 2634.07 93.04 o 0 12 0 1613.18 1657.54 88.69 o 2 12 0 186.77 172.20 47.69 o 4 12 0 37.30 26.86 63.93 o 6 12 0 661.91 637.02 78.41 o 1 13 0 124.83 122.43 44.41 o 3 13 0 7076.31 6878.90 191.17 o 5 13 0 3958.72 3840.32 143.28 o 7 13 0 1111.27 1045.07 86.60 o 0 14 0 93472.53 92628.50 789.49 o 2 14 0 102649.09 102292.42 1213.48 o 4 14 0 68427.08 69170.07 1038.88 o 6 14 0 35126.13 34701.47 512.93 o 1 15 0 24644.81 24926.16 301.63 o 3 15 0 17411.31 17193.45 283.68 o 5 15 0 9650.92 9489.56 260.68 o 7 15 0 6486.66 6038.78 213.73 o 0 16 0 7265.79 7643.67 256.63 o 2 16 0 14460.07 14891.82 254.33 o 4 16 0 10272.54 10457.34 256.37 o 6 16 0 7566.13 7830.85 260.20 o 1 17 0 6722.36 7190.77 179.81 o 3 17 0 8279.17 8561.09 274.82 o 5 17 0 12846.46 12664.62 678.71 o 7 17 0 4082.85 4180.58 174.31 o 0 18 0 14979.80 15515.18 373.56 o 2 18 0 12674.15 12882.14 251.52 o 4 18 0 10359.90 10182.29 266.84 o 6 18 0 8158.90 7900.86 278.07 o 1 19 0 2282.99 2206.63 78.21 o 3 19 0 2332.37 2452.65 83.11 o 5 19 0 11.45 72.72 77.16 o 0 20 0 10179.80 10206.80 333.07 o 2 20 0 3107.71 3132.39 106.64 o 4 20 0 3103.14 3357.91 208.58 o 6 20 0 2610.08 2476.66 96.64 o 1 21 0 27352.25 27560.57 923.81 o 3 21 0 21367.17 21316.99 375.22 o 5 21 0 15886.95 16278.71 536.85 o 0 22 0 31774.00 31904.20 618.30 o 2 22 0 17609.66 17133.63 331.70 o 4 22 0 15323.75 15148.38 346.36 o 6 22 0 14776.28 14982.17 396.32 o 1 23 0 24289.46 24397.44 1061.04 o 3 23 0 5957.73 5884.72 188.97 o 5 23 0 7308.89 7252.74 233.00 o 0 24 0 11416.30 11016.83 399.05 o 2 24 0 14289.93 14443.32 380.81 o 4 24 0 9415.09 9329.36 304.72 o 1 25 0 13314.72 13293.91 319.83 o 3 25 0 11981.74 12252.58 520.94 o 5 25 0 7264.49 7324.56 247.84 o 0 26 0 1553.86 1513.80 99.13 o 2 26 0 559.54 598.22 58.71 o 4 26 0 1443.72 1466.45 79.77 o 1 27 0 1828.61 1831.53 79.16 o 3 27 0 1317.32 1300.97 72.05 o 0 28 0 6992.47 7166.17 325.81 o 2 28 0 5620.91 6097.32 197.31 o 1 29 0 21978.32 21744.96 860.36 o 3 29 0 19754.61 19726.58 453.40 o 0 30 0 3951.61 3761.73 199.34 o 2 30 0 6953.98 6928.68 238.82 o 1 31 0 9159.33 9010.18 462.81 o -7 1 1 1453.36 1443.06 63.54 o -5 1 1 1674.71 1646.21 57.01 o -3 1 1 207.48 97.10 40.24 o -1 1 1 1490.32 1513.03 45.42 o 1 1 1 698.33 683.14 23.53 o 3 1 1 118.24 126.35 27.16 o 5 1 1 138.11 147.48 74.41 o 7 1 1 326.00 272.02 60.70 o -8 2 1 3547.72 3898.97 193.14 o -6 2 1 5402.42 5692.63 256.18 o -4 2 1 3640.70 3793.13 158.41 o -2 2 1 5105.35 5544.27 134.53 o 0 2 1 4203.90 4336.62 93.19 o 2 2 1 39.64 92.59 56.17 o 4 2 1 106.16 110.19 66.98 o 6 2 1 8.05 176.54 91.05 o 8 2 1 18.13 54.64 96.73 o -7 3 1 6412.06 6427.67 312.83 o -5 3 1 2273.02 2265.97 108.77 o -3 3 1 472.13 815.12 44.15 o -1 3 1 28196.53 27408.72 239.86 o 1 3 1 46879.15 45058.02 353.78 o 3 3 1 20087.55 18999.93 324.30 o 5 3 1 9249.22 8939.92 292.32 o 7 3 1 3916.74 3848.41 138.72 o -8 4 1 3471.93 3426.66 168.72 o -6 4 1 15091.54 15631.91 412.05 o -4 4 1 13733.61 14109.64 301.44 o -2 4 1 25158.64 25131.30 291.26 o 0 4 1 39049.00 39567.18 300.45 o 2 4 1 8174.89 7408.04 187.50 o 4 4 1 12276.39 12181.30 314.80 o 6 4 1 9607.30 9456.71 349.20 o 8 4 1 8081.87 7543.67 256.38 o -7 5 1 7.97 12.65 113.58 o -5 5 1 52.29 146.29 86.42 o -3 5 1 3570.05 3667.04 144.55 o -1 5 1 3632.75 3712.77 116.03 o 1 5 1 751.85 617.19 36.45 o 3 5 1 3532.76 3494.08 156.85 o 5 5 1 4097.91 4113.61 200.38 o 7 5 1 1683.21 1595.16 76.20 o -8 6 1 1285.16 1258.24 101.28 o -6 6 1 3805.33 3805.70 195.70 o -4 6 1 3110.09 3132.22 138.54 o -2 6 1 15197.58 14948.60 245.38 o 0 6 1 4070.59 3864.73 120.39 o 2 6 1 179.73 324.73 35.50 o 4 6 1 5807.71 5003.58 220.44 o 6 6 1 319.00 214.53 133.96 o 8 6 1 425.82 367.79 133.69 o -7 7 1 288.75 239.52 70.99 o -5 7 1 2157.55 2207.60 117.10 o -3 7 1 3767.05 3686.83 153.82 o -1 7 1 9666.80 10343.45 196.89 o 1 7 1 5897.43 6632.56 170.44 o 3 7 1 230.53 257.44 37.97 o 5 7 1 4779.59 4642.06 207.54 o 7 7 1 89.14 155.84 82.15 o -8 8 1 919.39 888.83 93.24 o -6 8 1 885.97 971.94 66.69 o -4 8 1 365.41 190.47 92.30 o -2 8 1 15.30 30.55 60.18 o 0 8 1 23.34 -21.60 58.64 o 2 8 1 4.95 52.47 63.89 o 4 8 1 1029.32 1037.25 64.54 o 6 8 1 168.38 39.51 130.56 o -7 9 1 5949.40 5621.52 278.71 o -5 9 1 10128.09 10475.84 331.57 o -3 9 1 26353.85 25339.12 398.37 o -1 9 1 9617.35 9641.88 210.82 o 1 9 1 30798.24 31611.16 393.31 o 3 9 1 15774.07 15958.47 350.50 o 5 9 1 2145.47 2313.22 125.11 o 7 9 1 1410.19 1358.55 73.43 o -8 10 1 919.13 993.18 100.03 o -6 10 1 664.04 677.01 67.61 o -4 10 1 18610.00 17760.98 385.72 o -2 10 1 5688.86 4973.53 173.59 o 0 10 1 965.58 1708.16 83.71 o 2 10 1 5755.02 5583.08 196.75 o 4 10 1 2461.33 2638.63 126.69 o 6 10 1 6844.11 6315.93 278.82 o -7 11 1 1520.53 1607.02 103.45 o -5 11 1 4696.86 4541.00 204.45 o -3 11 1 13364.15 13341.46 313.07 o -1 11 1 7457.40 7013.87 200.86 o 1 11 1 15879.91 15779.93 305.06 o 3 11 1 14958.00 14181.01 345.45 o 5 11 1 7191.49 7097.17 311.75 o 7 11 1 5307.26 5204.90 192.33 o -8 12 1 619.32 671.41 93.23 o -6 12 1 451.68 534.34 61.43 o -4 12 1 5949.25 5594.86 243.65 o -2 12 1 6532.41 6538.90 207.69 o 0 12 1 7947.61 7569.21 213.90 o 2 12 1 19368.47 18973.88 376.33 o 4 12 1 8474.09 8320.32 306.77 o 6 12 1 7928.25 8123.11 379.52 o -7 13 1 1880.07 1925.94 118.90 o -5 13 1 7743.03 7761.38 314.35 o -3 13 1 20862.52 19887.52 400.97 o -1 13 1 828.36 675.35 44.47 o 1 13 1 3954.77 3647.50 165.23 o 3 13 1 1444.41 1318.84 66.10 o 5 13 1 43.70 -24.38 114.81 o 7 13 1 1202.46 1413.19 77.92 o -8 14 1 1023.52 837.91 98.49 o -6 14 1 219.66 91.98 133.34 o -4 14 1 2630.26 2513.00 129.79 o -2 14 1 2242.54 2364.51 116.20 o 0 14 1 5179.60 4796.95 197.56 o 2 14 1 13633.20 13472.81 334.31 o 4 14 1 2470.60 2731.63 126.99 o 6 14 1 914.26 974.98 87.99 o -7 15 1 373.16 193.23 162.67 o -5 15 1 96.88 91.67 102.47 o -3 15 1 9.27 -41.67 94.44 o -1 15 1 351.59 353.46 39.82 o 1 15 1 0.85 36.42 63.89 o 3 15 1 542.15 754.49 57.42 o 5 15 1 734.36 797.42 82.74 o 7 15 1 72.14 81.21 118.83 o -6 16 1 14414.95 13731.61 475.10 o -4 16 1 17606.89 17061.20 441.15 o -2 16 1 28620.26 28012.61 486.38 o 0 16 1 13598.90 13199.02 322.85 o 2 16 1 2269.62 2489.53 129.47 o 4 16 1 10169.54 10081.69 364.83 o 6 16 1 4165.19 4255.55 209.56 o -7 17 1 845.92 960.12 101.26 o -5 17 1 830.32 811.04 80.27 o -3 17 1 2051.27 1966.06 108.75 o -1 17 1 6564.93 5983.83 230.12 o 1 17 1 2062.24 1761.09 95.16 o 3 17 1 4639.84 4401.04 202.89 o 5 17 1 7298.05 7377.59 336.10 o -6 18 1 312.07 284.90 133.34 o -4 18 1 1052.70 1109.72 73.49 o -2 18 1 2116.85 2088.52 111.84 o 0 18 1 841.01 835.82 58.36 o 2 18 1 865.03 875.32 65.15 o 4 18 1 1310.36 1300.95 90.17 o 6 18 1 987.62 1020.06 96.63 o -7 19 1 4019.73 3794.79 191.30 o -5 19 1 6306.43 6356.58 283.09 o -3 19 1 6037.59 5656.37 268.00 o -1 19 1 14781.59 14379.75 380.80 o 1 19 1 12080.78 11678.37 353.56 o 3 19 1 7930.39 8301.95 330.73 o 5 19 1 8472.87 9228.21 402.77 o -6 20 1 3505.65 3377.81 170.88 o -4 20 1 381.00 400.05 65.44 o -2 20 1 1997.65 2033.55 114.91 o 0 20 1 8992.07 8815.47 312.10 o 2 20 1 4447.92 4536.12 211.82 o 4 20 1 908.40 963.88 91.08 o 6 20 1 64.43 125.92 171.60 o -5 21 1 1454.17 1473.88 101.28 o -3 21 1 2028.00 1955.28 107.19 o -1 21 1 3494.44 3643.85 193.20 o 1 21 1 2697.74 2676.54 141.52 o 3 21 1 1137.40 1072.36 84.91 o 5 21 1 1343.21 1274.94 100.35 o -6 22 1 31.28 -34.57 138.27 o -4 22 1 200.47 81.18 119.76 o -2 22 1 553.51 630.68 60.51 o 0 22 1 756.33 662.54 67.61 o 2 22 1 789.43 825.54 75.64 o 4 22 1 772.24 851.75 89.84 o -5 23 1 5266.08 5462.73 296.84 o -3 23 1 4552.81 5019.87 243.63 o -1 23 1 5887.84 5923.53 287.73 o 1 23 1 5364.32 5295.39 236.00 o 3 23 1 2777.67 2630.13 144.90 o 5 23 1 654.32 503.18 90.45 o -4 24 1 735.91 725.17 83.66 o -2 24 1 1319.99 1408.39 89.24 o 0 24 1 3241.46 3048.00 140.92 o 2 24 1 3534.13 3306.53 157.92 o 4 24 1 2153.26 2277.56 124.47 o -5 25 1 318.63 395.40 162.05 o -3 25 1 171.80 14.51 145.07 o -1 25 1 361.66 365.47 70.69 o 1 25 1 75.52 13.27 127.47 o 3 25 1 33.88 -61.11 131.17 o -4 26 1 2150.53 2161.10 121.69 o -2 26 1 5606.96 5881.77 268.76 o 0 26 1 12469.66 12716.05 458.00 o 2 26 1 11933.44 12829.12 463.41 o 4 26 1 9933.33 10035.33 469.76 o -3 27 1 2674.35 2756.19 141.49 o -1 27 1 2003.57 1985.02 105.94 o 1 27 1 424.98 424.43 80.26 o 3 27 1 180.49 328.09 78.09 o -4 28 1 78.39 -35.49 148.45 o -2 28 1 41.75 -78.70 133.95 o 0 28 1 292.69 257.73 71.30 o 2 28 1 602.05 517.37 93.53 o -3 29 1 786.96 785.05 94.47 o -1 29 1 676.25 763.11 81.81 o 1 29 1 3150.17 3011.18 139.03 o -2 30 1 280.26 173.16 145.07 o 0 30 1 689.45 662.17 95.70 o 2 30 1 999.31 1015.11 104.35 o -1 31 1 659.55 726.06 94.15 o -8 0 2 5223.36 5005.76 225.74 o -6 0 2 10388.07 10204.38 304.88 o -4 0 2 179.04 144.15 68.52 o -2 0 2 7369.24 8619.00 159.73 o 0 0 2 6563.72 7743.23 141.39 o 2 0 2 24655.01 26063.03 337.59 o 4 0 2 18915.09 18853.92 382.08 o 6 0 2 507.02 439.58 64.52 o -9 1 2 4782.03 4941.27 170.19 o -7 1 2 19050.07 18784.45 334.49 o -5 1 2 24727.59 25520.96 485.16 o -3 1 2 47442.00 48152.04 308.44 o -1 1 2 86057.02 86087.41 368.38 o 1 1 2 41179.84 38885.14 251.98 o 3 1 2 32457.26 32153.07 306.56 o 5 1 2 10798.32 11163.15 340.81 o 7 1 2 5897.21 6221.55 415.82 o -8 2 2 67.94 40.74 122.22 o -6 2 2 433.82 437.11 51.24 o -4 2 2 1745.44 1834.85 88.99 o -2 2 2 545.84 671.70 34.90 o 0 2 2 2065.56 2103.80 89.75 o 2 2 2 1667.17 1785.90 87.15 o 4 2 2 7.10 -77.77 83.64 o 6 2 2 419.84 469.50 66.67 o -9 3 2 13011.49 12734.39 514.88 o -7 3 2 29321.32 28704.51 600.00 o -5 3 2 24700.19 26070.04 446.43 o -3 3 2 81273.27 82790.27 606.80 o -1 3 2 133807.34 138579.72 638.97 o 1 3 2 25850.68 23601.20 293.05 o 3 3 2 55780.08 56225.86 591.89 o 5 3 2 31241.26 31412.20 558.77 o 7 3 2 11925.67 11676.81 427.70 o -8 4 2 17278.09 16896.10 516.19 o -6 4 2 39060.18 38586.51 628.14 o -4 4 2 63131.37 63452.13 621.90 o -2 4 2 32112.44 29286.02 322.22 o 0 4 2 111693.79 112722.98 611.23 o 2 4 2 95134.96 96946.16 707.50 o 4 4 2 28406.00 28420.85 485.56 o 6 4 2 20800.25 19856.03 508.05 o -9 5 2 1586.79 1553.85 115.49 o -7 5 2 1773.64 2070.55 106.55 o -5 5 2 3745.45 3802.62 187.41 o -3 5 2 10007.89 10387.48 229.30 o -1 5 2 9660.31 9790.93 182.56 o 1 5 2 8045.29 8445.97 188.09 o 3 5 2 3682.68 3630.35 167.95 o 5 5 2 2517.05 2480.39 124.20 o 7 5 2 1023.02 1040.76 92.00 o -8 6 2 17540.31 17575.90 554.10 o -6 6 2 30165.09 30661.62 567.87 o -4 6 2 49657.91 49869.47 578.28 o -2 6 2 22783.14 20547.03 292.53 o 0 6 2 68429.53 65588.06 504.63 o 2 6 2 75166.35 75219.83 658.74 o 4 6 2 33042.63 33576.20 559.24 o 6 6 2 21874.41 23020.36 569.21 o -9 7 2 84.34 72.22 175.00 o -7 7 2 118.20 147.53 99.69 o -5 7 2 4201.49 4309.28 204.14 o -3 7 2 7554.30 8385.14 222.53 o -1 7 2 6690.77 7779.82 181.11 o 1 7 2 8961.97 10094.59 224.78 o 3 7 2 126.06 222.85 37.96 o 5 7 2 163.27 196.92 113.58 o 7 7 2 856.94 990.07 96.01 o -8 8 2 5187.70 5264.51 279.52 o -6 8 2 13587.18 13031.25 391.85 o -4 8 2 17708.51 17694.83 359.62 o -2 8 2 18948.98 17883.21 294.35 o 0 8 2 27201.91 26562.81 346.31 o 2 8 2 23292.21 23091.11 383.52 o 4 8 2 12303.22 12827.07 366.02 o 6 8 2 7844.88 7816.27 363.40 o -7 9 2 125.74 148.46 63.58 o -5 9 2 461.05 468.30 54.33 o -3 9 2 2420.16 2550.39 118.09 o -1 9 2 722.55 752.59 39.53 o 1 9 2 457.03 518.98 37.97 o 3 9 2 477.44 511.53 48.16 o 5 9 2 1839.25 1827.56 100.38 o 7 9 2 936.56 806.71 105.89 o -8 10 2 11466.82 11026.67 466.99 o -6 10 2 19576.04 20192.44 496.73 o -4 10 2 49200.61 50425.25 635.43 o -2 10 2 81044.27 82316.80 689.29 o 0 10 2 61147.95 60308.65 575.29 o 2 10 2 30382.04 30841.18 473.01 o 4 10 2 20917.30 20358.86 475.50 o 6 10 2 17908.25 17709.17 542.43 o -7 11 2 18365.66 18696.92 536.74 o -5 11 2 33926.86 34021.09 593.65 o -3 11 2 57215.67 56791.21 638.51 o -1 11 2 67307.37 66484.33 620.84 o 1 11 2 59305.83 59688.86 630.13 o 3 11 2 31676.81 32251.52 545.99 o 5 11 2 17673.24 17277.58 493.28 o 7 11 2 10548.56 11382.16 478.84 o -8 12 2 2172.43 2201.88 127.56 o -6 12 2 2888.73 3183.64 171.50 o -4 12 2 3959.00 3811.17 173.19 o -2 12 2 6192.29 6582.42 216.91 o 0 12 2 5276.81 5094.76 187.70 o 2 12 2 4128.77 4398.27 202.31 o 4 12 2 5146.76 5443.00 264.79 o 6 12 2 3162.56 3176.34 148.00 o -7 13 2 17806.98 17968.24 536.84 o -5 13 2 40820.25 40551.05 673.89 o -3 13 2 89940.33 89751.11 856.99 o -1 13 2 98185.12 100157.05 833.22 o 1 13 2 57099.75 58392.04 661.88 o 3 13 2 32225.73 32159.40 571.64 o 5 13 2 30052.14 30242.85 672.56 o -8 14 2 769.44 876.12 96.32 o -6 14 2 3114.15 3124.45 161.62 o -4 14 2 1515.33 1586.92 74.13 o -2 14 2 2266.72 2039.05 100.13 o 0 14 2 4007.36 4142.84 186.86 o 2 14 2 3323.17 3059.78 157.05 o 4 14 2 739.36 715.01 66.99 o 6 14 2 175.03 181.49 144.76 o -7 15 2 3003.80 3081.92 158.50 o -5 15 2 3897.76 3477.93 169.10 o -3 15 2 10797.14 10770.13 320.91 o -1 15 2 11276.67 11003.62 299.14 o 1 15 2 5747.20 5226.20 227.86 o 3 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