# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 606.18 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.7711 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 13.5092 _cell_length_b 13.5092 _cell_length_c 8.3793 _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 75673.70 66187.58 2153.59 o 0 3 0 935.60 1117.51 119.36 o -2 4 0 49204.98 49521.73 750.34 o -4 5 0 4798.38 4724.57 134.19 o -1 5 0 268163.47 216022.11 5542.63 o -3 6 0 42798.83 44069.34 642.28 o 0 6 0 22119.45 22734.58 121.35 o -5 7 0 85007.55 85747.99 307.77 o -2 7 0 48566.41 52016.70 531.29 o -7 8 0 34017.20 33201.21 170.49 o -4 8 0 148.16 512.49 131.51 o -1 8 0 158392.09 151675.25 1580.73 o -6 9 0 11518.24 12526.76 186.03 o -3 9 0 6745.17 7204.64 83.96 o 0 9 0 44411.09 42534.81 468.08 o -8 10 0 13268.89 12881.01 121.98 o -5 10 0 27402.46 28457.14 395.00 o -2 10 0 3550.38 3651.62 124.27 o -10 11 0 37802.32 38625.06 345.43 o -7 11 0 125.03 238.86 57.79 o -4 11 0 13602.04 13941.81 166.60 o -1 11 0 7636.84 7744.86 108.20 o -9 12 0 22347.76 23229.82 341.80 o -6 12 0 177697.81 168577.34 1215.06 o -3 12 0 51.74 694.16 97.78 o 0 12 0 11872.49 11749.60 194.65 o -11 13 0 8222.08 8444.08 114.41 o -8 13 0 25717.39 25509.92 231.60 o -5 13 0 6394.67 6567.44 120.88 o -2 13 0 123295.70 121641.08 1363.76 o -13 14 0 14722.51 14545.48 177.83 o -10 14 0 7366.18 7413.35 127.41 o -7 14 0 14181.18 14042.16 198.30 o -4 14 0 2109.19 2162.81 74.82 o -1 14 0 25919.11 25221.51 235.54 o -12 15 0 4634.64 4488.42 127.07 o -9 15 0 428.44 606.39 99.82 o -6 15 0 62.07 193.63 103.82 o -3 15 0 16844.94 17178.36 225.10 o 0 15 0 92.71 207.68 95.59 o -14 16 0 10922.71 10860.55 263.35 o -11 16 0 50093.35 48087.64 423.71 o -8 16 0 4626.43 4308.29 569.13 o -5 16 0 5360.74 5316.37 96.66 o -2 16 0 925.40 898.12 112.89 o -10 17 0 352.48 560.74 149.96 o -7 17 0 92406.80 90355.91 2707.42 o -1 1 1 32452.94 30253.09 147.73 o -3 2 1 410.68 565.43 38.20 o 0 2 1 11826.40 11659.56 225.06 o -5 3 1 684.74 1038.75 25.71 o -2 3 1 132907.83 109992.07 251.20 o 1 3 1 153018.52 130644.09 3791.99 o -7 4 1 11035.39 12033.72 121.56 o -4 4 1 127970.05 115476.26 1856.62 o -1 4 1 248703.02 188113.95 8557.95 o 2 4 1 82055.66 81249.56 1174.97 o -9 5 1 110152.56 104879.14 1975.38 o -6 5 1 60317.57 62172.28 364.19 o -3 5 1 17913.26 19973.02 369.19 o 0 5 1 45595.91 51547.84 704.53 o 3 5 1 367449.31 292802.72 10249.02 o -11 6 1 7.46 161.51 77.19 o -8 6 1 53883.09 55419.30 291.13 o -5 6 1 27320.86 26019.94 442.78 o -2 6 1 60933.65 56579.88 327.56 o 1 6 1 3313.96 3755.19 55.92 o 4 6 1 3585.85 3779.27 99.24 o -13 7 1 73734.90 71458.31 1772.82 o -10 7 1 8571.13 8389.52 163.17 o -7 7 1 39230.64 40255.49 532.24 o -4 7 1 129.54 313.38 81.52 o -1 7 1 1617.43 2103.39 49.38 o 2 7 1 82422.08 81060.73 403.62 o 5 7 1 297.31 420.64 59.20 o -15 8 1 147.97 278.24 85.20 o -12 8 1 2105.41 2582.67 124.94 o -9 8 1 25197.82 25705.95 223.84 o -6 8 1 90590.12 89427.47 1155.06 o -3 8 1 120936.77 116885.63 878.35 o 0 8 1 44449.45 46299.82 220.75 o 3 8 1 2950.04 2918.99 58.75 o 6 8 1 13598.45 12992.72 246.13 o -17 9 1 1727.40 1703.14 103.90 o -14 9 1 57054.36 54712.38 777.73 o -11 9 1 11513.17 11845.46 186.40 o -8 9 1 23574.29 23838.18 231.32 o -5 9 1 2246.17 2567.14 129.81 o -2 9 1 175204.48 166978.20 1792.16 o 1 9 1 778.85 1050.74 107.43 o 4 9 1 49471.87 49397.58 685.99 o 7 9 1 390.95 485.22 73.79 o -16 10 1 24568.26 24804.12 377.22 o -13 10 1 52816.09 55031.51 437.65 o -10 10 1 92300.30 85777.94 2043.02 o -7 10 1 84241.45 83724.65 391.15 o -4 10 1 14911.58 15630.34 236.84 o -1 10 1 4644.47 5149.12 62.93 o 2 10 1 131971.66 123309.59 1782.70 o 5 10 1 13492.57 13267.46 149.86 o -15 11 1 2795.15 2904.38 286.10 o -12 11 1 3656.55 3593.50 67.68 o -9 11 1 81534.13 81461.33 392.18 o -6 11 1 3477.72 3466.79 97.55 o -3 11 1 87573.17 85740.41 435.11 o 0 11 1 11096.59 10969.78 73.18 o 3 11 1 5585.94 5801.17 100.32 o 6 11 1 5907.41 5691.33 178.85 o -14 12 1 5503.11 5706.74 172.15 o -11 12 1 166.69 317.55 70.10 o -8 12 1 5299.63 5707.13 89.74 o -5 12 1 25532.23 25838.33 111.02 o -2 12 1 7580.33 8117.44 94.67 o 1 12 1 32855.65 31962.62 357.61 o 4 12 1 23225.14 21732.84 379.37 o -16 13 1 54.59 124.60 88.83 o -13 13 1 1624.31 1887.38 134.67 o -10 13 1 7408.03 7251.12 141.28 o -7 13 1 9367.23 9641.71 106.65 o -4 13 1 549.57 687.83 68.52 o -1 13 1 3834.40 3984.35 94.00 o 2 13 1 17148.72 17304.15 201.09 o -15 14 1 14432.15 13765.76 213.19 o -12 14 1 11695.04 11579.14 227.54 o -9 14 1 10197.34 10253.86 174.04 o -6 14 1 11120.77 11029.72 85.77 o -3 14 1 11072.48 11612.55 235.41 o 0 14 1 307.15 356.85 81.61 o -14 15 1 68458.78 65897.13 993.51 o -11 15 1 5245.08 5015.60 119.42 o -8 15 1 54961.32 52831.34 639.31 o -5 15 1 1839.25 1841.13 107.17 o -2 15 1 1654.65 1696.72 82.97 o -13 16 1 6.49 79.84 75.86 o -10 16 1 61279.63 58832.59 730.80 o -7 16 1 19443.78 20015.30 357.30 o -4 16 1 16101.49 15136.59 270.55 o -9 17 1 659.50 1091.32 171.46 o -6 17 1 7414.91 7311.61 132.46 o 0 1 2 92.54 175.53 38.24 o -2 2 2 133309.45 110905.57 1826.52 o 1 2 2 333499.72 218144.50 17860.19 o -4 3 2 35247.98 35336.37 411.94 o -1 3 2 29043.51 27877.04 341.89 o -6 4 2 47146.52 49842.61 399.20 o -3 4 2 485.04 680.95 183.98 o 0 4 2 26240.72 28331.86 288.27 o 3 4 2 9135.09 10557.04 65.58 o -8 5 2 23642.13 25419.12 239.78 o -5 5 2 45911.97 45367.52 331.32 o -2 5 2 64233.89 63956.03 470.15 o 1 5 2 3457.37 4198.01 120.51 o 4 5 2 8455.67 8669.26 108.43 o -10 6 2 50230.52 50440.45 411.31 o -7 6 2 29915.01 30772.47 790.69 o -4 6 2 55102.41 53862.04 401.29 o -1 6 2 37321.79 39344.68 143.30 o 2 6 2 8346.91 9230.27 73.48 o 5 6 2 1498.02 1607.23 83.34 o -12 7 2 14426.21 14273.52 201.86 o -9 7 2 33282.16 34648.86 408.44 o -6 7 2 81837.25 80513.04 668.98 o -3 7 2 197799.36 179285.42 5655.38 o 0 7 2 12621.67 13203.02 94.42 o 3 7 2 8850.50 9474.86 103.09 o 6 7 2 1689.50 1806.52 89.32 o -14 8 2 12263.83 12604.18 129.92 o -11 8 2 78623.08 79405.38 1135.29 o -8 8 2 19127.97 19741.07 194.34 o -5 8 2 122871.37 117772.12 1053.49 o -2 8 2 2247.54 2481.93 118.03 o 1 8 2 72258.41 71185.86 613.75 o 4 8 2 45717.57 45187.93 336.31 o 7 8 2 60090.76 59287.19 1342.23 o -16 9 2 3211.43 3448.64 107.98 o -13 9 2 15483.55 16287.27 421.70 o -10 9 2 102708.65 99128.23 978.43 o -7 9 2 24798.46 26103.52 270.39 o -4 9 2 58728.63 60694.20 832.76 o -1 9 2 17337.37 18663.95 222.50 o 2 9 2 25983.85 25929.85 249.44 o 5 9 2 11445.32 11123.17 173.55 o 8 9 2 52406.70 47967.26 865.95 o -15 10 2 12411.95 11634.86 209.45 o -12 10 2 2509.70 2581.97 86.07 o -9 10 2 4377.23 4481.54 79.46 o -6 10 2 110238.00 104851.45 1734.70 o -3 10 2 6446.28 6241.34 413.59 o 0 10 2 49037.66 49344.41 567.07 o 3 10 2 6704.45 6896.79 113.65 o 6 10 2 9490.89 8749.39 454.75 o -14 11 2 15305.43 15494.03 216.36 o -11 11 2 13727.72 13777.26 264.84 o -8 11 2 22920.49 23601.38 163.13 o -5 11 2 11530.67 12251.47 214.53 o -2 11 2 4641.46 4736.12 90.44 o 1 11 2 27886.41 26999.38 256.78 o 4 11 2 5322.39 5611.32 188.18 o -16 12 2 52500.60 52789.45 604.72 o -13 12 2 3465.56 3807.66 106.84 o -10 12 2 37501.62 37619.43 315.49 o -7 12 2 4845.20 4877.79 78.76 o -4 12 2 34293.29 34395.52 236.11 o -1 12 2 9724.53 10172.46 207.58 o 2 12 2 15405.20 15594.44 280.52 o -15 13 2 32524.39 31993.85 432.48 o -12 13 2 12060.76 12000.55 185.39 o -9 13 2 40924.17 40896.40 367.49 o -6 13 2 23958.29 25349.03 380.45 o -3 13 2 5794.14 6108.21 98.91 o 0 13 2 26074.19 25535.18 403.97 o 3 13 2 54006.79 50010.78 1659.32 o -14 14 2 1668.60 1673.74 90.49 o -11 14 2 76368.57 71773.16 841.24 o -8 14 2 8971.52 8791.47 125.44 o -5 14 2 59355.65 60234.20 1864.95 o -2 14 2 5729.56 5529.92 154.12 o 1 14 2 30760.60 30354.81 299.14 o -13 15 2 1646.59 1915.83 162.13 o -10 15 2 4486.86 4650.63 137.08 o -7 15 2 36822.59 35810.46 345.93 o -4 15 2 42513.70 39395.71 356.35 o -1 15 2 27996.72 27445.36 312.97 o -12 16 2 3692.77 3621.64 126.08 o -9 16 2 14.92 95.64 116.54 o -6 16 2 5317.55 5484.59 194.87 o -3 16 2 376.69 696.38 231.10 o -8 17 2 471.32 466.76 108.12 o 0 0 3 4700.65 5781.07 136.41 o 1 1 3 129519.20 105205.91 2802.60 o -1 2 3 122032.40 104634.95 2775.19 o 2 2 3 1856.15 2089.89 312.73 o -3 3 3 95725.28 90010.64 623.45 o 0 3 3 85047.13 86563.53 1390.98 o 3 3 3 4077.34 4936.12 107.29 o -5 4 3 662.69 936.00 105.79 o -2 4 3 13607.09 12876.67 169.37 o 1 4 3 61651.38 62362.48 357.10 o 4 4 3 5704.92 5951.28 91.55 o -7 5 3 222648.61 189135.89 3912.73 o -4 5 3 114231.97 108310.09 1491.88 o -1 5 3 3453.65 3465.68 50.99 o 2 5 3 33476.48 35594.29 183.97 o 5 5 3 37718.05 37772.45 243.89 o -9 6 3 12794.40 13139.98 193.77 o -6 6 3 122379.21 115451.30 1215.90 o -3 6 3 24079.78 25637.81 353.61 o 0 6 3 259259.75 213259.70 6447.88 o 3 6 3 979.47 1268.43 78.58 o 6 6 3 2296.56 2438.40 95.53 o -11 7 3 33646.63 35407.23 317.44 o -8 7 3 1858.17 1900.79 71.31 o -5 7 3 6967.66 7213.20 152.37 o -2 7 3 89001.88 85305.69 1886.04 o 1 7 3 12186.43 12520.35 1545.54 o 4 7 3 184210.11 174228.41 1211.97 o 7 7 3 32707.03 33331.64 623.79 o -13 8 3 62761.04 62351.37 716.72 o -10 8 3 5013.92 5341.56 114.15 o -7 8 3 20021.68 21119.46 207.67 o -4 8 3 620.52 931.75 69.69 o -1 8 3 1628.40 1618.69 62.36 o 2 8 3 9125.73 8741.47 102.95 o 5 8 3 41062.63 40832.53 921.98 o 8 8 3 10781.39 10440.21 298.12 o -15 9 3 9988.99 9828.97 164.95 o -12 9 3 23219.41 24126.90 358.80 o -9 9 3 7246.29 7048.74 149.77 o -6 9 3 15606.34 15633.68 176.07 o -3 9 3 961.87 1028.92 61.39 o 0 9 3 6936.66 7535.63 113.12 o 3 9 3 20178.92 20225.15 352.63 o 6 9 3 5667.78 6153.21 288.92 o -14 10 3 12416.36 12768.71 217.90 o -11 10 3 35412.20 34733.64 264.00 o -8 10 3 3063.38 3190.79 74.71 o -5 10 3 82777.74 82444.96 980.58 o -2 10 3 8346.96 8649.82 93.60 o 1 10 3 478.00 535.81 63.98 o 4 10 3 1291.83 1415.29 94.96 o -16 11 3 22884.60 22602.72 232.26 o -13 11 3 57.01 127.48 74.78 o -10 11 3 2648.64 2768.02 79.50 o -7 11 3 9513.19 9783.37 150.28 o -4 11 3 45463.92 48451.53 595.80 o -1 11 3 116744.91 110927.00 3133.53 o 2 11 3 23.54 204.61 80.45 o 5 11 3 404.42 514.05 97.56 o -15 12 3 24277.51 24272.22 333.35 o -12 12 3 105245.46 104140.66 940.88 o -9 12 3 216.65 442.50 112.55 o -6 12 3 3441.97 3759.47 222.34 o -3 12 3 22940.70 23172.93 294.74 o 0 12 3 40655.94 39561.20 487.60 o 3 12 3 8718.64 9015.41 333.66 o -14 13 3 32170.30 32244.23 257.13 o -11 13 3 6114.34 6115.34 158.40 o -8 13 3 71562.98 70707.06 1047.23 o -5 13 3 26340.08 27096.32 524.38 o -2 13 3 1431.74 1467.23 123.08 o 1 13 3 1599.54 1564.55 133.85 o -13 14 3 1393.02 1317.92 109.43 o -10 14 3 1927.76 1978.05 153.48 o -7 14 3 28619.24 28320.30 402.76 o -4 14 3 13457.44 13371.57 279.84 o -1 14 3 38208.71 38560.41 523.65 o -12 15 3 1390.37 1407.58 147.81 o -9 15 3 22981.68 22323.44 218.74 o -6 15 3 17771.48 16994.02 519.65 o -3 15 3 21850.53 21445.61 465.23 o -11 16 3 211.66 178.46 115.59 o -8 16 3 5626.67 5900.27 126.60 o -5 16 3 20428.18 20363.31 394.93 o -1 1 4 27768.29 29789.32 232.58 o -3 2 4 23919.72 25269.00 193.19 o 0 2 4 74500.42 69702.92 1082.16 o -5 3 4 20325.96 19416.45 436.62 o -2 3 4 1929.23 1970.97 110.90 o 1 3 4 11684.19 11770.17 52.43 o -7 4 4 159943.53 146091.81 2451.23 o -4 4 4 58697.38 57792.71 510.19 o -1 4 4 111288.21 103641.39 2003.07 o 2 4 4 9342.88 9236.31 148.60 o -9 5 4 6841.41 7254.89 118.51 o -6 5 4 5898.08 6546.32 93.33 o -3 5 4 302939.47 263284.72 13313.62 o 0 5 4 20360.31 21311.92 272.50 o 3 5 4 75655.03 75400.85 722.68 o -11 6 4 21002.94 20393.41 227.23 o -8 6 4 1511.44 1581.15 61.54 o -5 6 4 180.07 363.84 249.54 o -2 6 4 2577.59 3342.59 729.68 o 1 6 4 19033.41 20049.59 435.35 o 4 6 4 107443.20 101162.69 3737.10 o -13 7 4 14731.23 14093.51 470.47 o -10 7 4 7408.27 7308.24 126.27 o -7 7 4 2457.52 2710.79 77.58 o -4 7 4 76739.76 74889.92 407.25 o -1 7 4 39485.92 41069.46 403.70 o 2 7 4 13838.03 16120.73 1126.53 o 5 7 4 908.45 1053.11 67.05 o -15 8 4 26020.50 25172.63 694.55 o -12 8 4 25239.45 26371.07 372.28 o -9 8 4 23115.62 23780.99 164.15 o -6 8 4 35949.21 37910.83 532.18 o -3 8 4 1044.60 1150.39 82.99 o 0 8 4 38542.39 39129.41 347.53 o 3 8 4 13381.09 13950.11 368.41 o 6 8 4 3131.80 3450.51 153.42 o -14 9 4 1052.13 972.52 81.11 o -11 9 4 10684.41 11166.96 185.57 o -8 9 4 189193.80 175347.31 1971.75 o -5 9 4 223.20 291.84 81.82 o -2 9 4 33195.93 33110.17 541.46 o 1 9 4 12198.39 12698.59 441.00 o 4 9 4 5536.29 5557.45 98.41 o 7 9 4 378.12 483.13 104.46 o -16 10 4 8076.38 7860.37 215.69 o -13 10 4 15264.53 15272.56 187.97 o -10 10 4 4597.10 4981.13 100.24 o -7 10 4 290.52 519.67 116.76 o -4 10 4 120809.02 117007.55 819.73 o -1 10 4 86553.74 83601.25 1251.64 o 2 10 4 25272.87 25207.14 360.28 o 5 10 4 36140.30 34944.98 775.94 o -15 11 4 21884.45 21635.70 365.66 o -12 11 4 6135.69 6473.14 128.21 o -9 11 4 65404.20 63181.47 755.04 o -6 11 4 126.98 255.12 109.21 o -3 11 4 15008.41 14476.95 245.56 o 0 11 4 12516.80 12132.91 227.93 o 3 11 4 73590.44 67533.91 1619.97 o -14 12 4 14009.58 13527.51 116.34 o -11 12 4 1495.96 1702.73 122.27 o -8 12 4 28479.68 29429.54 378.62 o -5 12 4 44462.49 43054.03 840.84 o -2 12 4 4375.45 3975.29 118.96 o 1 12 4 855.79 890.41 140.34 o -13 13 4 34653.99 34815.20 575.40 o -10 13 4 19483.33 19196.70 192.46 o -7 13 4 2654.74 2712.66 116.05 o -4 13 4 5843.48 6063.55 129.57 o -1 13 4 6.16 178.04 105.86 o 2 13 4 11391.56 11005.73 240.31 o -12 14 4 4051.88 4021.96 101.69 o -9 14 4 36296.61 35695.23 439.88 o -6 14 4 873.60 985.56 120.59 o -3 14 4 11628.20 11816.34 347.58 o 0 14 4 6847.11 6962.07 192.34 o -11 15 4 7279.19 7531.61 154.30 o -8 15 4 2794.71 2984.51 120.82 o -5 15 4 8419.17 8135.22 201.99 o -2 15 4 45582.26 43847.42 394.16 o -10 16 4 13712.43 13269.38 202.61 o -7 16 4 9510.97 9077.54 298.80 o 0 1 5 99092.95 88330.77 1450.50 o -2 2 5 45522.42 46990.14 255.87 o 1 2 5 152626.83 135095.36 2054.57 o -4 3 5 109494.95 100715.52 891.42 o -1 3 5 1595.39 1670.50 71.81 o 2 3 5 12130.69 12659.74 182.23 o -6 4 5 6938.99 7245.70 195.18 o -3 4 5 50003.92 49803.90 836.93 o 0 4 5 115353.80 112221.59 3036.95 o 3 4 5 2039.13 2340.04 121.35 o -8 5 5 39495.37 39453.89 345.95 o -5 5 5 23205.76 23720.08 379.27 o -2 5 5 5203.75 5958.17 80.11 o 1 5 5 13859.12 15350.47 200.23 o 4 5 5 408.89 522.59 59.86 o -10 6 5 14021.69 14508.08 256.40 o -7 6 5 3711.89 3735.87 74.85 o -4 6 5 10431.51 10875.94 150.59 o -1 6 5 601.19 763.69 101.70 o 2 6 5 43376.58 41724.35 741.78 o 5 6 5 7702.93 7721.90 163.50 o -12 7 5 31189.52 31120.04 624.72 o -9 7 5 137374.75 130221.98 1030.05 o -6 7 5 177.82 420.24 148.05 o -3 7 5 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