# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' R-3c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1031.61 _exptl_crystal_F_000 5160.00 _reflns_d_resolution_high 0.7698 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' '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+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' '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+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-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-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-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+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 13.0243 _cell_length_b 13.0243 _cell_length_c 64.4619 _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 1064212.13 892109.75 10180.25 o 0 3 0 25297.55 32406.38 221.86 o -2 4 0 857674.38 798876.56 5821.71 o -1 5 0 1159.39 734.14 27.76 o -3 6 0 21907.88 19919.79 195.15 o 0 6 0 189758.09 182041.00 1183.48 o -2 7 0 172965.20 183413.86 843.18 o -4 8 0 179751.70 183399.72 1271.92 o -1 8 0 189451.23 187744.94 867.53 o -3 9 0 190385.92 195602.92 961.50 o 0 9 0 116568.59 119199.18 914.58 o -5 10 0 209454.31 212710.48 1479.34 o -2 10 0 98614.65 97896.02 519.69 o -4 11 0 77591.68 78666.98 460.95 o -1 11 0 63803.72 64799.58 450.67 o -6 12 0 28911.02 28838.08 296.37 o -3 12 0 39623.61 38838.88 294.62 o 0 12 0 66835.41 67845.33 763.13 o -5 13 0 16894.90 16812.84 145.12 o -2 13 0 37188.71 37587.16 333.69 o -7 14 0 12680.76 12847.83 177.50 o -4 14 0 21694.95 20400.48 214.80 o -1 14 0 14064.50 14029.43 206.52 o -6 15 0 17126.50 17166.05 225.02 o -3 15 0 11946.05 11404.60 184.64 o -8 16 0 16887.38 17838.32 338.41 o -5 16 0 12305.44 12370.78 167.56 o -2 3 1 21804.48 20436.65 111.21 o -1 4 1 90350.30 90394.97 454.36 o -3 5 1 213.92 193.19 18.58 o -5 6 1 13288.64 16507.90 92.42 o -2 6 1 2947.60 2320.85 24.97 o -4 7 1 49125.77 50019.88 252.77 o -1 7 1 2123.01 2108.47 26.82 o -6 8 1 2152.51 2620.61 34.19 o -3 8 1 55.02 191.92 30.96 o -8 9 1 266.97 227.54 18.18 o -5 9 1 2909.72 2699.57 50.97 o -2 9 1 643.42 491.61 22.30 o -7 10 1 0.02 11.31 16.39 o -4 10 1 6590.56 6070.89 58.55 o -1 10 1 235.04 141.66 22.48 o -9 11 1 106.01 205.82 25.25 o -6 11 1 527.28 503.68 33.01 o -3 11 1 307.34 268.00 23.19 o -11 12 1 48.97 131.69 33.80 o -8 12 1 345.09 410.92 28.82 o -5 12 1 0.01 -9.87 22.12 o -2 12 1 79.31 144.99 34.06 o -10 13 1 197.49 310.80 39.48 o -7 13 1 1234.08 1177.20 40.02 o -4 13 1 15.54 31.80 30.50 o -1 13 1 75.58 132.05 39.68 o -12 14 1 308.79 377.49 48.00 o -9 14 1 25.30 -12.53 33.87 o -6 14 1 71.39 33.20 26.72 o -3 14 1 112.08 187.35 40.27 o -14 15 1 6.43 26.15 51.01 o -11 15 1 73.11 139.35 42.39 o -8 15 1 356.05 418.51 36.83 o -5 15 1 38.62 142.74 40.35 o -2 15 1 53.06 47.84 48.48 o -10 16 1 163.03 129.51 43.69 o -7 16 1 925.96 916.22 56.25 o -4 16 1 80.71 93.94 44.55 o -2 2 2 1827.96 785.86 44.69 o -1 3 2 3472.89 4310.94 28.72 o -3 4 2 64603.33 68765.01 330.54 o 0 4 2 26714.00 22752.72 199.71 o -5 5 2 6220.30 6826.77 82.24 o -2 5 2 107818.04 111365.91 529.71 o -4 6 2 50212.86 50348.68 243.65 o -1 6 2 84304.29 81940.41 386.36 o -6 7 2 71386.13 73699.60 353.06 o -3 7 2 106949.07 104779.77 505.58 o 0 7 2 10803.27 13156.39 115.66 o -8 8 2 168.14 213.37 30.97 o -5 8 2 84174.65 81057.47 399.53 o -2 8 2 43862.83 44915.71 240.68 o -7 9 2 1501.32 2033.35 33.34 o -4 9 2 94330.52 96634.57 491.01 o -1 9 2 723.95 669.97 22.34 o -9 10 2 1673.87 1698.65 38.95 o -6 10 2 19619.11 18953.29 127.42 o -3 10 2 5091.90 4486.41 60.06 o 0 10 2 2039.73 2324.26 77.62 o -11 11 2 2731.33 3666.56 121.95 o -8 11 2 5336.13 5407.48 65.10 o -5 11 2 19643.64 18938.23 142.11 o -2 11 2 567.84 720.15 33.37 o -10 12 2 3213.79 3630.09 72.32 o -7 12 2 420.20 456.35 29.30 o -4 12 2 1627.07 1488.14 40.51 o -1 12 2 7711.63 7479.06 105.03 o -12 13 2 11049.36 10932.30 176.76 o -9 13 2 4429.49 4648.42 81.64 o -6 13 2 2235.19 2325.70 51.51 o -3 13 2 7422.38 7184.30 111.70 o 0 13 2 10150.61 10717.77 301.10 o -14 14 2 5554.56 6136.94 189.38 o -11 14 2 5129.83 4949.41 97.49 o -8 14 2 4320.91 4677.85 72.51 o -5 14 2 1518.55 1586.47 65.37 o -2 14 2 6140.06 6795.06 115.11 o -13 15 2 2087.23 2225.18 88.05 o -10 15 2 4092.49 4216.89 92.04 o -7 15 2 4454.72 4629.04 79.22 o -4 15 2 6452.10 7076.47 119.31 o -1 15 2 2663.49 2796.92 99.21 o -12 16 2 3334.92 3515.76 107.26 o -9 16 2 3040.81 3282.14 85.80 o -6 16 2 3321.15 3555.22 90.00 o -1 2 3 1378.22 1503.90 20.04 o -2 4 3 40625.85 44794.60 226.07 o -4 5 3 4506.93 5457.90 47.18 o -1 5 3 314.29 368.49 13.32 o -3 6 3 2820.21 2748.15 27.86 o -5 7 3 39.39 58.22 10.54 o -2 7 3 2863.15 2962.53 33.30 o -7 8 3 8696.40 8039.48 64.01 o -4 8 3 8.42 44.94 17.66 o -1 8 3 357.11 326.45 17.67 o -6 9 3 773.59 907.95 25.88 o -3 9 3 17864.07 18833.45 120.07 o -8 10 3 1127.57 1555.87 34.55 o -5 10 3 282.82 320.31 22.38 o -2 10 3 799.96 931.06 28.38 o -10 11 3 2791.78 3052.82 62.23 o -7 11 3 567.00 739.10 30.87 o -4 11 3 455.02 649.03 28.27 o -1 11 3 12.84 56.35 26.88 o -9 12 3 18.34 10.06 27.33 o -6 12 3 279.79 379.03 28.21 o -3 12 3 2.68 26.23 29.30 o -11 13 3 2396.12 2105.33 66.63 o -8 13 3 13.24 -19.34 24.56 o -5 13 3 22.07 -13.14 24.61 o -2 13 3 778.65 696.32 48.56 o -13 14 3 97.95 130.98 48.91 o -10 14 3 1848.14 1608.88 61.26 o -7 14 3 2122.03 2043.68 51.65 o -4 14 3 23.13 31.66 36.19 o -1 14 3 181.99 323.68 54.07 o -12 15 3 379.27 410.81 52.51 o -9 15 3 222.40 247.66 42.55 o -6 15 3 9.34 49.30 38.60 o -3 15 3 647.28 555.16 49.67 o -11 16 3 708.50 775.70 56.08 o -8 16 3 450.88 436.01 45.36 o -5 16 3 18.99 33.07 43.36 o 0 2 4 18742.29 21212.21 241.37 o -2 3 4 51260.79 59178.38 283.53 o -4 4 4 11969.73 16710.67 174.98 o -1 4 4 42824.27 41234.20 203.83 o -3 5 4 212993.89 223603.03 1046.94 o 0 5 4 12338.30 14616.39 117.34 o -5 6 4 904.79 562.91 22.26 o -2 6 4 4350.99 2741.49 28.29 o -7 7 4 28129.84 30271.27 233.56 o -4 7 4 26822.62 27652.27 149.43 o -1 7 4 1199.43 847.62 18.12 o -6 8 4 6967.32 6052.22 52.46 o -3 8 4 56254.58 55759.32 283.32 o 0 8 4 7198.68 7255.16 80.30 o -8 9 4 195.66 150.23 25.14 o -5 9 4 79754.64 81870.09 420.57 o -2 9 4 5325.96 6001.65 55.65 o -10 10 4 45.76 112.64 41.43 o -7 10 4 16499.46 15771.63 112.59 o -4 10 4 21621.67 21308.97 140.00 o -1 10 4 299.36 350.21 25.94 o -9 11 4 1718.25 1990.91 49.59 o -6 11 4 3387.76 3741.86 51.68 o -3 11 4 3832.82 3771.03 52.75 o 0 11 4 25.86 62.87 40.06 o -11 12 4 2376.07 2062.83 67.22 o -8 12 4 2256.48 2228.58 47.86 o -5 12 4 7615.30 6984.15 81.40 o -2 12 4 3191.14 3470.85 66.81 o -13 13 4 1787.94 2128.01 209.92 o -10 13 4 3811.25 3527.45 78.65 o -7 13 4 3063.68 2777.63 54.96 o -4 13 4 402.41 492.18 39.52 o -1 13 4 4252.91 4152.14 95.36 o -12 14 4 2350.06 2676.99 92.05 o -9 14 4 5739.20 5634.23 97.20 o -6 14 4 1892.56 1444.09 49.82 o -3 14 4 4419.97 4100.31 89.01 o 0 14 4 3364.23 3528.01 147.35 o -14 15 4 2726.94 2975.92 113.30 o -11 15 4 539.48 746.38 52.00 o -8 15 4 2657.09 2497.20 64.11 o -5 15 4 3827.43 3606.76 85.56 o -2 15 4 882.07 1124.29 70.89 o -10 16 4 929.93 833.09 56.08 o -7 16 4 3248.57 3069.84 88.97 o -4 16 4 936.10 1106.22 66.12 o -1 3 5 1014.76 1383.18 27.59 o -3 4 5 255411.55 262362.13 1225.82 o -2 5 5 15141.48 16316.73 93.74 o -4 6 5 1971.44 1919.77 23.89 o -1 6 5 7833.45 7003.26 48.66 o -6 7 5 6606.81 7161.22 71.62 o -3 7 5 19616.05 17793.16 103.77 o -5 8 5 3344.82 2796.76 33.37 o -2 8 5 31013.30 28466.47 157.77 o -7 9 5 2223.79 2052.75 33.13 o -4 9 5 8403.22 8372.58 70.27 o -1 9 5 1213.07 1299.28 29.26 o -9 10 5 982.81 886.51 32.42 o -6 10 5 927.95 1110.47 39.60 o -3 10 5 7783.64 7639.01 69.80 o -8 11 5 1833.31 1330.10 36.15 o -5 11 5 1108.20 1376.63 34.05 o -2 11 5 205.61 229.73 27.19 o -10 12 5 1668.55 1957.11 52.93 o -7 12 5 2973.39 2814.83 50.27 o -4 12 5 109.63 183.74 39.53 o -1 12 5 308.62 276.21 36.13 o -12 13 5 861.92 968.52 57.30 o -9 13 5 2894.68 2972.74 67.50 o -6 13 5 6255.35 6427.13 80.93 o -3 13 5 7.93 1.22 33.26 o -11 14 5 855.17 1042.68 54.41 o -8 14 5 1050.14 1179.67 47.15 o -5 14 5 113.20 69.17 34.34 o -2 14 5 97.31 -15.04 38.83 o -13 15 5 673.34 647.82 57.50 o -10 15 5 236.38 85.53 39.73 o -7 15 5 0.42 -42.16 28.11 o -4 15 5 20.96 -20.02 38.52 o -1 15 5 2.58 -20.97 48.88 o -12 16 5 49.04 68.59 48.08 o -9 16 5 437.84 406.65 52.04 o -6 16 5 801.80 653.96 53.46 o -1 2 6 11790.72 13419.02 77.14 o -3 3 6 81041.02 89938.32 586.51 o 0 3 6 192559.78 198538.56 1317.18 o -2 4 6 125182.40 118168.62 559.10 o -4 5 6 19593.05 19150.75 103.85 o -1 5 6 12.57 -14.86 11.35 o -6 6 6 34874.99 37394.57 266.32 o -3 6 6 34.07 42.76 13.27 o 0 6 6 12607.39 12987.82 110.04 o -5 7 6 2701.78 1870.67 25.53 o -2 7 6 38375.96 37918.77 198.01 o -7 8 6 517.21 493.85 23.43 o -4 8 6 6318.87 5502.08 47.10 o -1 8 6 24402.64 25844.77 146.66 o -9 9 6 442.23 854.23 43.96 o -6 9 6 626.28 705.65 30.82 o -3 9 6 38.92 20.00 16.64 o 0 9 6 44479.87 46503.72 424.97 o -8 10 6 6520.26 6688.23 69.45 o -5 10 6 359.60 365.50 22.23 o -2 10 6 14651.91 13422.83 100.96 o -10 11 6 9592.80 9319.27 107.40 o -7 11 6 1182.90 918.99 32.03 o -4 11 6 106.40 231.89 22.49 o -1 11 6 1944.35 1918.53 48.56 o -12 12 6 2047.54 2068.04 93.83 o -9 12 6 7399.53 7209.05 88.20 o -6 12 6 206.36 327.56 27.15 o -3 12 6 491.16 476.65 34.29 o 0 12 6 574.39 561.87 63.52 o -11 13 6 2228.27 2127.39 80.82 o -8 13 6 347.15 387.09 34.33 o -5 13 6 2218.55 1925.21 53.31 o -2 13 6 2268.95 2116.11 65.48 o -13 14 6 213.53 106.83 48.71 o -10 14 6 32.32 -45.19 34.49 o -7 14 6 217.66 373.92 32.56 o -4 14 6 6.42 -50.76 33.84 o -1 14 6 1.63 -0.07 45.28 o -12 15 6 132.89 222.20 47.49 o -9 15 6 0.23 -36.37 33.00 o -6 15 6 1243.69 1364.59 60.00 o -3 15 6 88.63 94.38 44.39 o -11 16 6 56.43 7.74 41.27 o -8 16 6 1234.28 1376.94 62.84 o -5 16 6 1.46 19.70 41.08 o -2 3 7 6009.79 5735.97 40.50 o -1 4 7 65034.71 69564.73 334.89 o -3 5 7 138341.00 140955.61 666.59 o -5 6 7 13320.42 13883.60 80.29 o -2 6 7 31603.95 31819.15 166.38 o -4 7 7 11267.05 9491.18 64.35 o -1 7 7 15418.38 14622.84 86.96 o -6 8 7 14404.77 15063.95 94.57 o -3 8 7 3598.99 4528.29 44.60 o -8 9 7 4485.52 4066.84 50.90 o -5 9 7 13302.17 12710.48 89.11 o -2 9 7 1801.81 2396.96 36.75 o -7 10 7 2450.92 2227.10 41.91 o -4 10 7 1.40 -26.16 17.44 o -1 10 7 2332.33 2362.81 46.72 o -9 11 7 111.84 15.00 22.02 o -6 11 7 845.04 1004.65 30.53 o -3 11 7 1884.02 2126.87 43.21 o -11 12 7 711.28 669.59 44.30 o -8 12 7 535.35 451.27 31.12 o -5 12 7 1538.09 1806.95 40.18 o -2 12 7 1.45 -20.31 28.00 o -10 13 7 836.22 537.28 40.51 o -7 13 7 101.55 76.62 27.61 o -4 13 7 1972.10 1990.22 58.78 o -1 13 7 0.03 -34.79 36.91 o -12 14 7 2.51 11.37 39.75 o -9 14 7 1558.76 1231.92 50.62 o -6 14 7 49.05 -34.82 27.45 o -3 14 7 0.27 -52.24 34.83 o -14 15 7 0.32 -66.93 57.54 o -11 15 7 525.35 715.47 51.73 o -8 15 7 361.01 316.45 40.23 o -5 15 7 485.52 452.82 45.92 o -2 15 7 661.55 891.56 62.30 o -10 16 7 632.60 731.85 54.05 o -7 16 7 584.62 616.14 56.19 o -4 16 7 524.32 641.48 57.73 o 0 1 8 44495.39 45033.65 363.86 o -2 2 8 6586.23 4404.71 66.97 o -1 3 8 83720.99 88609.01 448.59 o -3 4 8 1635.45 2279.70 22.81 o 0 4 8 189022.27 198837.70 1610.30 o -5 5 8 104516.71 118307.26 820.41 o -2 5 8 47183.04 46491.98 231.29 o -4 6 8 9676.75 10888.49 70.70 o -1 6 8 57101.18 59143.45 284.79 o -6 7 8 614.81 656.43 16.49 o -3 7 8 18917.57 17876.52 104.37 o 0 7 8 2464.35 3461.91 52.29 o -8 8 8 22597.43 24659.40 209.34 o -5 8 8 19604.05 18956.94 112.48 o -2 8 8 24834.59 24548.41 139.58 o -7 9 8 35641.60 35694.13 217.52 o -4 9 8 154.38 24.52 15.30 o -1 9 8 487.87 783.64 27.08 o -9 10 8 26162.87 27649.86 189.36 o -6 10 8 1261.31 1149.50 31.33 o -3 10 8 4299.60 4629.52 55.22 o 0 10 8 2990.01 2789.89 73.26 o -11 11 8 1052.76 958.43 80.59 o -8 11 8 2934.60 3185.62 53.69 o -5 11 8 16.20 11.82 18.97 o -2 11 8 17.82 28.24 25.72 o -10 12 8 381.19 391.31 36.20 o -7 12 8 107.56 216.04 24.83 o -4 12 8 6120.72 6638.25 79.94 o -1 12 8 3909.26 4081.25 83.21 o -12 13 8 667.98 728.51 52.92 o -9 13 8 8.75 -39.43 26.29 o -6 13 8 55.10 -1.03 24.39 o -3 13 8 5504.08 6250.14 103.98 o 0 13 8 19.44 52.87 53.71 o -14 14 8 119.82 -27.80 64.48 o -11 14 8 809.46 758.62 54.95 o -8 14 8 69.33 -23.91 29.06 o -5 14 8 6405.02 7150.19 106.45 o -2 14 8 1002.71 889.18 57.07 o -13 15 8 284.32 143.11 50.74 o -10 15 8 1680.58 1563.28 63.35 o -7 15 8 332.33 498.09 43.23 o -4 15 8 389.64 459.72 46.90 o -1 15 8 169.18 104.86 52.57 o -12 16 8 999.64 884.94 63.85 o -9 16 8 850.34 728.63 52.89 o -6 16 8 510.90 562.21 59.03 o -1 2 9 231.19 -17.15 11.44 o -2 4 9 49929.50 54015.82 271.65 o -4 5 9 7333.27 7438.10 50.38 o -1 5 9 209.97 158.95 10.18 o -3 6 9 1115.72 1153.58 29.02 o -5 7 9 964.83 1134.21 21.82 o -2 7 9 68.89 78.34 11.73 o -7 8 9 1755.90 1829.59 28.55 o -4 8 9 175.66 203.91 14.03 o -1 8 9 999.63 924.81 21.77 o -6 9 9 116.74 171.33 16.17 o -3 9 9 2323.27 2640.38 37.93 o -8 10 9 939.44 1050.69 33.29 o -5 10 9 225.35 404.06 22.60 o -2 10 9 1250.08 907.87 32.87 o -10 11 9 573.07 449.89 31.58 o -7 11 9 240.75 311.06 23.20 o -4 11 9 3097.25 2681.10 45.12 o -1 11 9 735.99 686.61 35.02 o -9 12 9 3.55 -34.84 24.94 o -6 12 9 5.57 40.66 21.05 o -3 12 9 571.17 632.74 34.88 o -11 13 9 48.40 64.30 36.76 o -8 13 9 7.68 -26.22 27.66 o -5 13 9 540.62 608.98 37.82 o -2 13 9 29.39 -3.91 34.53 o -13 14 9 74.31 26.56 43.52 o -10 14 9 321.25 216.64 37.00 o -7 14 9 87.86 -15.57 29.29 o -4 14 9 383.16 317.13 39.41 o -1 14 9 1.34 -50.63 41.19 o -12 15 9 56.53 -46.89 42.43 o -9 15 9 37.56 -3.23 31.14 o -6 15 9 822.23 788.81 48.05 o -3 15 9 155.51 64.38 44.36 o -11 16 9 3.98 -62.73 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