# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ba055 in R 3 New: R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 284.66 _exptl_crystal_F_000 1116.00 _reflns_d_resolution_high 0.7497 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, 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' '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' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -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' '-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' _cell_length_a 11.8820 _cell_length_b 11.8820 _cell_length_c 17.6800 _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 -2 4 0 15203.79 14635.55 103.92 o -4 5 0 56523.55 60197.35 692.58 o -1 5 0 43466.32 45726.32 314.86 o -3 6 0 44599.79 46545.77 892.73 o 0 6 0 81029.26 87723.90 547.59 o -5 7 0 14989.21 15212.10 216.68 o -2 7 0 14574.11 14843.01 93.83 o -7 8 0 26850.54 28874.72 287.70 o -4 8 0 21681.84 22296.20 236.34 o -1 8 0 20758.63 21695.10 156.90 o -6 9 0 32408.86 33182.23 892.73 o -3 9 0 35605.81 36373.27 267.55 o 0 9 0 58156.51 59948.92 555.72 o -8 10 0 14667.44 15264.37 153.21 o -5 10 0 13884.77 13980.98 97.18 o -2 10 0 10164.35 10272.79 95.53 o -10 11 0 7151.22 7229.72 68.89 o -7 11 0 3249.62 3296.70 50.69 o -4 11 0 2884.57 2902.04 30.23 o -1 11 0 5237.22 5317.53 52.05 o -9 12 0 7772.02 7964.47 75.64 o -6 12 0 5539.76 5656.16 43.54 o -3 12 0 8927.06 9247.33 79.15 o 0 12 0 4370.26 4238.30 45.92 o -11 13 0 720.38 769.53 34.09 o -8 13 0 5119.50 5170.64 88.82 o -5 13 0 3882.76 4001.87 33.80 o -2 13 0 880.79 946.71 48.90 o -13 14 0 2651.96 2584.36 42.82 o -10 14 0 1978.84 2015.75 36.34 o -7 14 0 2031.44 2091.48 26.60 o -4 14 0 3270.39 3393.77 46.55 o -1 14 0 1102.27 1169.24 29.50 o -9 15 0 5197.83 5330.34 95.10 o -6 15 0 4949.40 5065.09 60.82 o 0 2 1 31310.05 29835.20 462.32 o -5 3 1 40336.59 41362.08 784.16 o 1 3 1 69758.73 71121.18 970.78 o -7 4 1 22081.40 22715.02 228.07 o -4 4 1 27385.17 26831.65 140.52 o -1 4 1 10429.48 8702.93 55.59 o 2 4 1 42898.45 45094.62 310.67 o -9 5 1 8703.10 9022.96 63.83 o -6 5 1 39536.91 41825.05 292.31 o -3 5 1 18588.22 17195.78 129.24 o 0 5 1 10893.44 9866.00 53.26 o 3 5 1 15166.98 14825.43 102.15 o -11 6 1 1359.23 1323.74 20.20 o -8 6 1 17334.40 17172.06 122.24 o -5 6 1 4231.66 3261.31 28.95 o -2 6 1 14878.86 13443.34 136.40 o 1 6 1 25043.31 25358.40 278.59 o 4 6 1 899.59 889.55 15.01 o -13 7 1 1468.07 1534.68 18.18 o -10 7 1 993.31 1013.94 16.82 o -7 7 1 13251.59 13153.96 116.40 o -4 7 1 16565.25 15766.82 108.10 o -1 7 1 5042.08 4351.86 28.08 o 2 7 1 11971.56 12426.65 135.37 o 5 7 1 4455.28 4572.04 79.85 o -15 8 1 639.59 676.89 16.78 o -12 8 1 3689.96 3770.03 38.10 o -9 8 1 6821.46 7026.37 63.84 o -6 8 1 4376.06 4100.38 54.28 o -3 8 1 7913.18 7769.26 80.87 o 0 8 1 2866.49 2643.16 29.38 o 3 8 1 627.09 612.06 21.83 o 6 8 1 296.84 303.26 27.81 o -14 9 1 342.28 392.64 15.02 o -11 9 1 1534.51 1528.16 24.09 o -8 9 1 1752.28 1614.55 26.96 o -5 9 1 6600.27 6415.88 55.37 o -2 9 1 6153.05 5905.00 51.52 o 1 9 1 1856.13 1789.69 24.65 o 4 9 1 2076.93 2196.38 52.04 o -13 10 1 3687.73 3682.94 49.09 o -10 10 1 2367.44 2353.50 29.31 o -7 10 1 15271.70 14965.82 148.09 o -4 10 1 16002.21 15812.86 97.03 o -1 10 1 5340.91 5108.88 49.29 o 2 10 1 12294.04 12062.41 108.22 o 5 10 1 3546.04 3401.82 49.47 o -15 11 1 3476.31 3307.12 48.20 o -12 11 1 10487.15 10295.48 106.38 o -9 11 1 3537.13 3429.84 45.04 o -6 11 1 10939.17 10693.71 89.41 o -3 11 1 9912.93 9854.95 105.31 o 0 11 1 608.25 578.34 15.78 o 3 11 1 2079.91 2098.08 37.74 o -14 12 1 1405.68 1387.52 38.58 o -11 12 1 104.06 134.18 12.06 o -8 12 1 3441.35 3357.37 64.60 o -5 12 1 3444.91 3318.59 28.49 o -2 12 1 94.47 92.98 12.90 o 1 12 1 1895.43 1776.40 27.61 o -13 13 1 933.17 977.60 32.48 o -10 13 1 122.94 106.87 13.91 o -7 13 1 4038.11 3876.29 39.31 o -4 13 1 2353.70 2366.68 116.64 o -1 13 1 798.61 806.06 24.74 o -12 14 1 750.10 736.06 25.05 o -9 14 1 648.84 628.05 32.30 o -6 14 1 2353.87 2285.51 23.83 o -3 14 1 156.54 159.92 16.60 o -11 15 1 188.74 237.56 43.07 o -8 15 1 994.21 1000.39 36.79 o -5 15 1 10.21 26.35 13.46 o -2 2 2 488.22 594.81 12.77 o 1 2 2 30.95 61.90 8.70 o -4 3 2 1567.27 1788.74 23.44 o -1 3 2 21664.64 25011.09 127.50 o 2 3 2 4335.52 5008.25 34.35 o -6 4 2 1346.66 1488.79 14.16 o -3 4 2 6679.20 7684.51 37.76 o 0 4 2 600.46 683.55 6.88 o 3 4 2 2614.43 2826.18 39.48 o -8 5 2 898.24 1156.89 13.89 o -5 5 2 327.13 409.66 10.71 o -2 5 2 13345.28 15881.80 118.64 o 4 5 2 130.54 228.53 6.14 o -10 6 2 2414.44 2629.96 28.00 o -7 6 2 441.62 480.72 11.52 o -4 6 2 11081.33 12966.69 90.25 o -1 6 2 7878.15 9273.51 54.97 o 2 6 2 592.66 734.81 11.89 o 5 6 2 3966.32 4264.44 31.72 o -12 7 2 786.03 876.62 16.46 o -9 7 2 34.18 43.19 8.07 o -6 7 2 601.74 680.46 14.36 o -3 7 2 3478.66 3862.90 27.04 o 0 7 2 25.97 85.46 8.72 o 3 7 2 1089.37 1154.93 25.28 o 6 7 2 449.65 517.41 21.68 o -14 8 2 369.20 384.30 15.58 o -11 8 2 2355.41 2525.33 28.43 o -8 8 2 479.63 530.55 9.61 o -5 8 2 1797.98 2040.26 22.39 o -2 8 2 1372.69 1526.51 17.71 o 1 8 2 1784.17 1912.56 25.12 o 4 8 2 275.95 315.82 28.71 o 7 8 2 32.07 17.94 21.53 o -13 9 2 137.70 161.03 11.71 o -10 9 2 26.20 38.63 11.37 o -7 9 2 546.83 685.90 17.05 o -4 9 2 888.54 1116.67 21.46 o -1 9 2 80.92 123.08 8.68 o 2 9 2 487.79 520.83 15.86 o 5 9 2 49.42 73.57 21.53 o -15 10 2 218.31 191.54 17.09 o -12 10 2 141.10 108.83 13.96 o -9 10 2 1541.01 1505.53 27.28 o -6 10 2 25.08 65.29 7.97 o -3 10 2 36.49 46.12 5.86 o 0 10 2 389.34 416.48 14.13 o 3 10 2 14.87 20.89 13.54 o -14 11 2 100.83 124.80 23.33 o -11 11 2 255.11 307.79 14.83 o -8 11 2 78.09 166.18 23.52 o -5 11 2 390.30 498.79 13.04 o -2 11 2 125.37 144.30 14.18 o 1 11 2 2.54 28.31 10.33 o 4 11 2 26.34 62.23 15.71 o -13 12 2 279.54 345.19 14.24 o -10 12 2 2630.54 2602.85 39.33 o -7 12 2 1354.20 1448.99 26.28 o -4 12 2 825.00 832.84 13.21 o -1 12 2 2752.74 2575.42 38.92 o 2 12 2 200.02 183.20 19.03 o -12 13 2 16.23 42.62 13.96 o -9 13 2 5.31 -2.69 17.94 o -6 13 2 2.14 32.56 9.23 o -3 13 2 127.97 153.67 15.25 o 0 13 2 2.61 -1.32 14.26 o -11 14 2 1218.51 1232.04 29.18 o -8 14 2 4.30 11.66 18.84 o -5 14 2 3.37 7.16 20.73 o -2 14 2 785.08 777.39 24.72 o -10 15 2 1063.48 1017.87 26.96 o -7 15 2 47.67 53.98 10.78 o -4 15 2 1049.68 927.67 25.01 o 0 0 3 14898.62 16092.41 226.10 o 1 1 3 27724.06 31018.94 197.72 o -1 2 3 310.63 245.58 6.28 o 2 2 3 13746.28 15113.31 82.24 o -3 3 3 146.96 99.18 5.16 o 0 3 3 13.08 18.38 2.64 o 3 3 3 5837.11 6526.74 42.98 o -5 4 3 30463.78 34634.74 241.13 o -2 4 3 22088.44 24312.69 131.85 o 1 4 3 31092.75 35680.99 212.39 o 4 4 3 11154.31 12051.44 77.63 o -7 5 3 4569.26 4943.79 39.42 o -4 5 3 4365.97 4511.73 30.37 o -1 5 3 3511.82 3544.22 24.08 o 2 5 3 4693.57 5007.96 33.64 o 5 5 3 604.17 648.63 27.45 o -9 6 3 140.45 137.66 8.96 o -6 6 3 202.99 173.88 7.20 o -3 6 3 11.76 23.97 3.56 o 0 6 3 10.12 17.05 6.64 o 3 6 3 38.68 38.05 4.43 o 6 6 3 57.85 72.28 8.95 o -11 7 3 2222.33 2232.81 27.58 o -8 7 3 2697.16 2767.51 26.09 o -5 7 3 6238.64 6509.20 49.99 o -2 7 3 7394.05 7939.52 51.44 o 1 7 3 2291.20 2404.81 27.67 o 4 7 3 1759.00 1861.55 19.23 o 7 7 3 384.98 390.27 23.27 o -13 8 3 263.74 262.90 13.34 o -10 8 3 89.78 93.04 8.07 o -7 8 3 305.12 281.36 11.03 o -4 8 3 2587.52 2751.76 24.83 o -1 8 3 299.25 304.72 12.12 o 2 8 3 270.15 271.54 13.09 o 5 8 3 505.67 497.61 18.91 o -15 9 3 5.37 -1.90 10.12 o -12 9 3 412.15 406.51 14.33 o -9 9 3 194.23 189.33 17.13 o -6 9 3 274.19 304.83 13.29 o -3 9 3 738.10 805.18 10.85 o 0 9 3 237.67 212.16 11.61 o 3 9 3 522.68 552.30 16.59 o 6 9 3 73.76 69.09 24.22 o -14 10 3 1498.79 1444.35 29.16 o -11 10 3 1622.54 1643.66 29.16 o -8 10 3 1727.19 1777.42 22.45 o -5 10 3 7464.17 8024.34 62.14 o -2 10 3 2318.22 2516.51 25.12 o 1 10 3 1263.90 1367.37 22.10 o 4 10 3 1643.39 1699.00 33.55 o -13 11 3 1103.55 1086.28 18.39 o -10 11 3 109.31 127.42 13.32 o -7 11 3 1926.12 2032.09 31.07 o -4 11 3 2157.41 2327.60 28.10 o -1 11 3 74.76 89.89 12.64 o 2 11 3 1086.99 1108.16 21.92 o -12 12 3 269.04 271.49 15.19 o -9 12 3 2.55 6.28 17.94 o -6 12 3 1127.02 1159.60 18.76 o -3 12 3 82.86 99.71 8.62 o 0 12 3 18.42 40.33 13.63 o -14 13 3 746.42 720.60 25.05 o -11 13 3 656.62 664.73 22.52 o -8 13 3 1742.51 1775.91 30.01 o -5 13 3 1723.50 1835.10 20.30 o -2 13 3 682.89 744.60 22.73 o 1 13 3 647.64 644.58 26.47 o -13 14 3 122.20 137.79 16.17 o -10 14 3 75.38 85.04 14.26 o -7 14 3 508.41 558.21 16.16 o -4 14 3 167.70 157.92 11.01 o -1 14 3 92.00 123.80 16.17 o -9 15 3 15.77 17.94 19.74 o -6 15 3 7.67 20.64 12.50 o -1 1 4 51300.17 50392.77 540.02 o -3 2 4 52963.57 51814.89 256.66 o 0 2 4 44022.10 43345.69 208.87 o -5 3 4 17805.05 16580.61 315.42 o -2 3 4 30981.07 30004.83 159.61 o 1 3 4 35618.39 35859.07 181.33 o -7 4 4 8535.47 7812.81 58.61 o -4 4 4 38694.17 38726.20 348.28 o -1 4 4 40594.46 40988.95 207.93 o 2 4 4 11119.42 10087.87 50.85 o -9 5 4 12590.95 12582.25 92.39 o -6 5 4 19839.54 18929.04 137.27 o -3 5 4 55829.37 57267.38 328.52 o 0 5 4 36783.93 37591.86 216.84 o 3 5 4 18389.82 18667.06 98.39 o -11 6 4 13658.21 13696.83 101.53 o -8 6 4 17105.26 17200.98 124.02 o -5 6 4 27066.64 27511.30 176.66 o -2 6 4 45540.06 47342.90 281.10 o 1 6 4 15888.63 15650.89 98.51 o 4 6 4 8799.73 8850.26 66.74 o -13 7 4 4051.73 4091.93 41.14 o -10 7 4 5617.79 5571.78 46.24 o -7 7 4 11129.89 10604.63 68.74 o -4 7 4 26684.05 26808.18 206.86 o -1 7 4 8998.39 8456.33 48.06 o 2 7 4 6604.31 6424.81 43.62 o 5 7 4 4352.17 4211.68 102.73 o -15 8 4 198.06 181.64 16.09 o -12 8 4 3280.26 3188.73 34.52 o -9 8 4 6343.85 6170.34 49.91 o -6 8 4 7303.80 6786.26 62.45 o -3 8 4 16560.16 16721.45 119.95 o 0 8 4 9316.88 9240.00 65.28 o 3 8 4 4417.59 4443.26 37.89 o 6 8 4 2584.32 2495.81 65.50 o -14 9 4 2582.69 2464.82 30.55 o -11 9 4 4153.47 4094.60 43.63 o -8 9 4 7091.47 6854.53 64.98 o -5 9 4 11728.51 11708.75 86.97 o -2 9 4 6883.88 6762.47 49.34 o 1 9 4 4172.45 4146.82 35.25 o 4 9 4 1933.63 1956.92 27.73 o -13 10 4 1206.29 1216.43 26.62 o -10 10 4 4238.22 4117.30 51.70 o -7 10 4 6238.20 5993.61 57.40 o -4 10 4 5367.92 5176.81 47.22 o -1 10 4 4989.87 4800.54 44.12 o 2 10 4 2098.16 2058.57 23.00 o 5 10 4 495.21 422.35 22.84 o -15 11 4 270.50 241.32 19.28 o -12 11 4 2037.83 1942.45 27.62 o -9 11 4 3718.94 3643.41 47.58 o -6 11 4 3919.54 3821.13 38.30 o -3 11 4 6799.50 6753.29 50.33 o 0 11 4 3734.83 3747.00 48.06 o 3 11 4 1146.84 1109.12 28.46 o -14 12 4 674.83 642.75 23.15 o -11 12 4 2727.35 2666.38 40.92 o -8 12 4 4443.86 4330.44 52.27 o -5 12 4 1621.30 1608.47 22.51 o -2 12 4 2642.27 2725.82 30.60 o 1 12 4 1002.73 992.89 26.65 o -13 13 4 1106.75 1080.67 27.89 o -10 13 4 2619.67 2571.72 39.65 o -7 13 4 862.39 860.20 22.79 o -4 13 4 2446.20 2352.99 27.73 o -1 13 4 1545.02 1588.55 59.22 o -12 14 4 1523.96 1531.89 32.97 o -9 14 4 2510.99 2509.50 55.63 o -6 14 4 1832.67 1883.28 25.63 o -3 14 4 3343.44 3399.44 37.77 o -11 15 4 2830.19 2719.74 43.78 o -8 15 4 1051.22 1136.77 37.68 o -5 15 4 1273.12 1319.02 22.39 o 0 1 5 43942.27 44101.41 213.89 o -2 2 5 63647.63 65165.91 373.51 o 1 2 5 64980.65 67028.70 382.54 o -4 3 5 30480.37 29796.36 183.77 o -1 3 5 61342.35 62143.27 287.82 o 2 3 5 24246.09 22994.83 134.52 o -6 4 5 27302.79 27034.18 220.64 o -3 4 5 29267.24 28115.33 201.63 o 0 4 5 12541.87 11527.51 58.44 o 3 4 5 21473.79 21641.55 156.09 o -8 5 5 9139.82 8747.67 118.11 o -5 5 5 6109.84 5087.49 39.56 o -2 5 5 30573.75 30460.58 205.27 o 1 5 5 16935.18 16648.52 90.43 o 4 5 5 5690.46 5856.37 42.03 o -10 6 5 5131.66 5017.38 42.21 o -7 6 5 24593.27 25080.54 181.73 o -4 6 5 23504.36 23417.41 136.63 o -1 6 5 16733.43 16373.97 93.57 o 2 6 5 18617.65 19092.36 136.84 o 5 6 5 4462.04 4386.46 32.55 o -12 7 5 4990.57 5023.47 48.14 o -9 7 5 15844.65 16243.78 118.45 o -6 7 5 25753.41 25937.16 187.12 o -3 7 5 23731.81 23627.47 157.13 o 0 7 5 23711.70 24041.82 192.46 o 3 7 5 10672.78 10888.05 100.96 o 6 7 5 2705.86 2656.50 38.70 o -14 8 5 1364.23 1311.00 27.83 o -11 8 5 5257.42 5191.05 49.21 o -8 8 5 8797.82 8899.65 68.06 o -5 8 5 12187.89 11910.51 88.03 o -2 8 5 16864.37 16826.19 98.15 o 1 8 5 7546.93 7650.82 58.64 o 4 8 5 3212.53 3229.59 34.34 o 7 8 5 1818.06 1784.79 33.34 o -13 9 5 592.47 599.23 16.04 o -10 9 5 5265.19 5240.74 48.58 o -7 9 5 12688.93 13042.41 113.00 o -4 9 5 2760.29 2698.16 25.94 o -1 9 5 7624.37 7812.49 66.55 o 2 9 5 4100.34 4019.21 35.65 o 5 9 5 74.64 77.09 11.09 o -15 10 5 835.03 834.18 23.63 o -12 10 5 3866.34 3756.47 52.49 o -9 10 5 4826.64 4857.44 57.73 o -6 10 5 7415.75 7422.91 58.94 o -3 10 5 10061.39 10247.57 72.91 o 0 10 5 3901.01 3875.19 38.49 o 3 10 5 1784.67 1773.13 24.94 o -14 11 5 453.36 442.72 20.94 o -11 11 5 2533.82 2541.92 38.70 o -8 11 5 6313.39 6462.03 62.13 o -5 11 5 4089.71 4050.19 39.99 o -2 11 5 5604.96 5599.16 94.87 o 1 11 5 3303.93 3279.18 35.82 o -13 12 5 1224.29 1186.20 22.43 o -10 12 5 3786.54 3744.08 50.12 o -7 12 5 3194.93 3262.21 71.33 o -4 12 5 2637.16 2725.59 29.78 o -1 12 5 2709.16 2716.77 31.48 o 2 12 5 517.20 475.59 23.15 o -12 13 5 1123.53 1081.98 26.96 o -9 13 5 1475.29 1430.16 41.27 o -6 13 5 3716.90 3625.97 42.43 o -3 13 5 1284.30 1207.35 20.56 o 0 13 5 468.77 461.98 22.52 o -11 14 5 939.78 902.93 25.99 o -8 14 5 734.61 712.39 30.95 o -5 14 5 381.53 362.48 40.37 o -2 14 5 1120.20 1075.34 28.18 o -10 15 5 441.39 522.18 33.20 o -7 15 5 1891.78 1946.28 36.34 o 0 0 6 52924.18 52837.96 543.54 o 1 1 6 15237.67 14310.17 70.78 o -1 2 6 57292.45 58220.98 282.23 o 2 2 6 13043.45 12169.76 90.78 o -3 3 6 26120.96 25623.53 191.27 o 0 3 6 30019.71 29942.95 149.65 o 3 3 6 33136.11 34469.78 251.11 o -5 4 6 29650.80 29156.71 206.09 o -2 4 6 37731.17 38640.67 225.83 o 1 4 6 28530.61 28495.29 171.50 o 4 4 6 14551.67 14899.05 107.88 o -7 5 6 8522.45 8324.27 70.10 o -4 5 6 20993.04 20170.18 146.21 o -1 5 6 17929.75 17465.53 115.12 o 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