# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s93 _shelx_title ' S93 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 660.88 _exptl_crystal_F_000 3120.00 _reflns_d_resolution_high 0.8401 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 32.1170 _cell_length_b 11.9924 _cell_length_c 18.1032 _cell_angle_alpha 90.000 _cell_angle_beta 104.850 _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 6 0 0 24426.42 21578.40 853.72 o 8 0 0 6276.87 8929.44 269.60 o 10 0 0 49103.56 46061.19 1869.38 o 12 0 0 17144.90 19406.69 809.47 o 14 0 0 34317.48 28988.67 859.70 o 16 0 0 93370.39 110532.48 3076.08 o 18 0 0 7004.47 7009.71 1078.42 o 26 0 0 60956.36 71049.91 8077.66 o 28 0 0 15924.25 18296.45 2690.81 o 30 0 0 789.63 0.00 1612.39 o 32 0 0 1382.10 3763.99 2151.60 o 5 1 0 4448.64 4770.84 191.32 o 7 1 0 5696.90 6209.80 225.07 o 9 1 0 1368.77 1011.26 190.64 o 11 1 0 25091.39 23588.00 560.06 o 13 1 0 87494.79 84801.74 1560.46 o 15 1 0 17834.17 15887.97 440.26 o 17 1 0 10933.16 9866.09 539.21 o 21 1 0 3215.84 2797.15 440.26 o 27 1 0 8.64 -1075.80 1075.80 o 29 1 0 1875.72 2957.80 1140.13 o 31 1 0 2964.68 3763.99 1290.29 o 33 1 0 1346.34 2151.60 2690.81 o 0 2 0 34285.91 25405.63 3790.17 o 2 2 0 15950.13 19255.82 738.79 o 4 2 0 1210.82 1863.30 295.74 o 6 2 0 1381.68 1273.75 203.52 o 8 2 0 30809.65 35075.02 760.97 o 10 2 0 211.68 -135.13 190.17 o 12 2 0 5883.80 6828.35 234.40 o 14 2 0 1595.11 924.68 203.80 o 16 2 0 97.58 0.00 311.31 o 18 2 0 162.22 359.47 220.13 o 20 2 0 135.74 0.00 539.21 o 26 2 0 56.32 -1078.42 1078.42 o 28 2 0 4796.33 6912.66 1612.39 o 30 2 0 3240.33 6195.81 1108.25 o 32 2 0 8890.85 12914.83 2690.81 o 34 2 0 2258.91 2690.81 2151.60 o 1 3 0 8138.32 12422.74 1083.65 o 3 3 0 90505.64 82154.95 2813.72 o 5 3 0 84708.98 84414.84 2343.27 o 7 3 0 169556.33 184223.53 4774.06 o 9 3 0 146304.09 152612.56 3378.91 o 11 3 0 175260.38 186225.20 4018.69 o 13 3 0 56753.60 50074.02 1276.94 o 15 3 0 50536.55 49590.43 1304.87 o 17 3 0 67758.26 64834.96 4858.11 o 19 3 0 7337.45 5777.24 808.81 o 21 3 0 679.21 539.21 381.28 o 23 3 0 0.07 0.00 539.21 o 27 3 0 1299.16 3447.16 896.40 o 29 3 0 5138.56 6631.55 1292.97 o 31 3 0 12794.47 22631.06 3235.25 o 33 3 0 9030.31 12930.54 2696.04 o 0 4 0 39917.85 46497.59 5957.47 o 2 4 0 46306.00 60175.72 4352.52 o 4 4 0 3599.70 3784.90 434.50 o 6 4 0 15940.74 13547.96 525.96 o 8 4 0 35949.18 34160.26 1275.61 o 10 4 0 14993.18 13886.99 556.09 o 12 4 0 2101.07 2136.87 220.13 o 14 4 0 2285.81 2438.48 220.13 o 16 4 0 157.99 0.00 539.21 o 26 4 0 9672.73 7713.24 1143.83 o 28 4 0 15277.91 14172.82 1703.32 o 30 4 0 3587.06 5304.18 1625.48 o 32 4 0 2022.86 3240.49 2156.83 o 34 4 0 980.45 4318.90 2696.04 o 1 5 0 13752.96 13005.91 913.66 o 3 5 0 46825.47 48642.41 3710.66 o 7 5 0 1561.03 2137.59 242.07 o 9 5 0 367.93 771.35 204.07 o 11 5 0 2385.64 2247.25 225.40 o 13 5 0 19558.03 19722.54 1232.40 o 15 5 0 536.32 -269.60 269.60 o 27 5 0 1214.57 2162.07 1622.86 o 29 5 0 1760.39 4306.86 1361.11 o 31 5 0 8.02 0.00 1622.86 o 33 5 0 158.84 539.21 2162.07 o 0 6 0 4993.66 2701.28 539.21 o 2 6 0 8271.32 11945.16 814.66 o 4 6 0 137595.50 141710.09 14253.03 o 6 6 0 79979.71 82651.06 5119.89 o 8 6 0 14299.84 15957.60 1172.06 o 10 6 0 982.44 772.81 204.36 o 12 6 0 3564.42 2517.09 300.21 o 14 6 0 5396.16 6734.79 821.19 o 16 6 0 4025.46 3277.31 764.40 o 18 6 0 7689.76 7441.92 787.87 o 20 6 0 50510.43 50575.68 6999.24 o 22 6 0 27314.99 16684.06 4842.41 o 24 6 0 5858.56 5993.36 1147.52 o 26 6 0 1335.79 1421.55 692.49 o 28 6 0 1066.16 2867.39 1055.22 o 30 6 0 3925.04 5147.22 1532.50 o 32 6 0 1396.66 1083.65 2167.30 o 1 7 0 1605.65 546.77 272.98 o 3 7 0 4416.65 2757.32 525.28 o 5 7 0 4409.64 4727.25 474.52 o 7 7 0 13698.83 14800.20 843.06 o 9 7 0 43605.13 46329.61 3167.84 o 11 7 0 31232.44 35940.48 3656.71 o 13 7 0 8232.78 6788.29 939.37 o 15 7 0 15321.02 15637.83 1744.33 o 17 7 0 21572.33 21830.23 1889.83 o 19 7 0 18000.72 16641.40 1903.61 o 21 7 0 18756.75 22006.48 2953.60 o 23 7 0 40.94 -490.43 581.51 o 25 7 0 2515.35 1080.13 935.91 o 27 7 0 315.24 1080.76 1013.77 o 29 7 0 93.57 347.45 916.24 o 31 7 0 2255.37 2857.90 1297.91 o 0 8 0 2863.35 2925.91 365.66 o 2 8 0 18146.32 20310.95 2550.01 o 4 8 0 9256.69 9445.71 1304.75 o 6 8 0 4311.47 4311.65 362.57 o 8 8 0 5469.08 5147.34 698.78 o 10 8 0 2165.81 216.94 1081.04 o 12 8 0 4481.79 5064.84 929.74 o 14 8 0 114.43 0.00 544.44 o 18 8 0 2045.65 2380.06 1081.04 o 20 8 0 2382.20 537.24 888.88 o 22 8 0 4574.26 3470.19 612.27 o 24 8 0 948.54 93.80 610.71 o 26 8 0 207.59 -537.81 855.92 o 28 8 0 213.24 2037.59 1549.52 o 30 8 0 2035.89 -462.18 1348.02 o 1 9 0 1666.13 1007.26 268.45 o 3 9 0 9015.59 9056.50 878.71 o 5 9 0 1460.62 2565.13 491.89 o 7 9 0 5254.56 5751.96 834.53 o 9 9 0 576.04 -544.44 1628.10 o 15 9 0 2230.86 2156.83 1617.63 o 17 9 0 2675.06 5402.56 2162.07 o 19 9 0 1127.90 1009.12 687.41 o 21 9 0 2529.60 1931.82 777.53 o 23 9 0 269.22 365.68 544.64 o 25 9 0 1240.89 1561.85 1005.41 o 27 9 0 2058.87 741.24 1070.82 o 2 10 0 13077.40 10344.43 2177.77 o 4 10 0 8669.41 10897.10 2421.20 o 6 10 0 11602.40 15079.32 1690.53 o 8 10 0 844.03 1073.18 1612.39 o 10 10 0 911.36 -544.44 1628.10 o 14 10 0 1149.23 -230.45 1296.35 o 16 10 0 353.64 -1078.42 1622.86 o 18 10 0 1975.96 3784.93 2162.07 o 20 10 0 5264.21 5523.27 1021.79 o 22 10 0 5818.53 6273.10 1214.53 o 24 10 0 2755.18 2945.42 925.55 o 26 10 0 1878.16 3748.29 1607.16 o 3 11 0 2135.59 2431.65 814.05 o 7 11 0 7327.29 5452.03 2185.63 o 11 11 0 651.36 0.00 1628.10 o 15 11 0 2045.52 539.21 2156.83 o 17 11 0 2600.88 1078.42 1617.63 o 19 11 0 2520.71 1628.95 1151.22 o 21 11 0 61.13 0.00 1304.39 o 14 12 0 1.35 -539.21 2151.60 o 16 12 0 543.24 539.21 1083.65 o 18 12 0 301.14 -1083.65 1083.65 o 20 12 0 5.56 0.00 2706.51 o 1 13 0 278.55 -539.21 539.21 o 7 13 0 24.45 -1628.10 1628.10 o -33 1 1 11142.32 11825.95 2690.81 o -31 1 1 1470.66 2225.85 1345.40 o -21 1 1 2663.97 2440.63 441.48 o -17 1 1 31077.47 28777.64 1312.49 o -15 1 1 14034.75 14065.96 382.43 o -13 1 1 3672.94 3354.54 190.64 o -11 1 1 10528.90 8967.77 225.38 o -9 1 1 436763.41 450765.19 9319.54 o -7 1 1 128773.90 131184.94 2755.97 o -5 1 1 42725.23 42047.30 1049.66 o 3 1 1 18373.51 15411.84 1581.54 o 5 1 1 138215.67 126593.70 2737.30 o 7 1 1 6807.21 8111.80 331.68 o 9 1 1 40978.22 38583.17 762.55 o 11 1 1 20158.27 20069.58 395.17 o 13 1 1 63407.29 60760.64 1153.09 o 15 1 1 30675.32 27756.88 660.39 o 17 1 1 13157.18 11307.68 762.56 o 25 1 1 23939.45 24956.02 2148.98 o 27 1 1 6664.02 8703.24 1345.40 o 29 1 1 6050.27 4272.20 933.18 o 31 1 1 136.62 0.00 1078.42 o -34 2 1 10232.25 12375.62 2690.81 o -32 2 1 5577.16 8072.43 2151.60 o -30 2 1 4313.05 3979.78 2151.60 o -22 2 1 12111.33 13496.56 1143.83 o -20 2 1 20404.20 17732.70 1887.23 o -18 2 1 46896.33 47195.88 2695.80 o -16 2 1 83256.73 96493.66 2086.98 o -14 2 1 46090.24 50493.36 1145.67 o -12 2 1 116483.30 125495.98 2537.50 o -10 2 1 211856.92 194494.34 4317.82 o -8 2 1 146957.81 127683.13 2789.03 o -6 2 1 218.86 969.73 240.67 o -4 2 1 4600.59 5743.16 352.94 o -2 2 1 473.71 539.21 539.21 o 0 2 1 31921.27 29474.19 970.50 o 2 2 1 67196.80 79903.16 1987.46 o 4 2 1 45041.55 42720.37 978.87 o 6 2 1 57246.92 54175.36 1305.33 o 8 2 1 60684.64 50621.52 1093.42 o 10 2 1 99016.45 85808.76 1720.22 o 12 2 1 61707.70 53751.68 1424.64 o 14 2 1 34682.43 33899.03 868.80 o 16 2 1 45189.95 54039.55 1550.52 o 20 2 1 422.08 808.81 381.28 o 22 2 1 2026.97 2690.81 1078.42 o 24 2 1 818.45 0.00 1078.42 o 26 2 1 6336.55 6555.62 910.94 o 28 2 1 12824.82 12371.96 1260.58 o 30 2 1 9412.67 11307.68 2156.83 o 32 2 1 3235.81 6460.03 2151.60 o -35 3 1 1.48 -2696.04 2696.04 o -33 3 1 606.07 539.21 2156.83 o -31 3 1 1568.66 4313.67 2156.83 o -21 3 1 2444.83 4062.04 762.56 o -19 3 1 3541.98 2459.56 381.28 o -17 3 1 2057.59 1214.86 269.60 o -15 3 1 239.24 -190.64 190.64 o -13 3 1 1166.03 270.48 220.13 o -11 3 1 13211.70 10237.66 266.19 o -9 3 1 16236.76 19527.61 490.86 o -7 3 1 10583.44 12815.37 324.72 o -5 3 1 88.47 753.41 240.67 o -3 3 1 557.66 1807.39 550.63 o -1 3 1 1962.13 3784.93 539.21 o 1 3 1 12248.87 12477.46 707.94 o 3 3 1 48281.47 46418.83 1431.73 o 5 3 1 3337.41 4037.34 261.72 o 7 3 1 4001.96 3717.67 204.36 o 9 3 1 23621.93 27016.45 708.07 o 11 3 1 7592.05 7677.58 325.44 o 13 3 1 19024.79 21284.04 852.25 o 15 3 1 16098.73 16733.76 1088.08 o 17 3 1 29151.29 28165.47 1294.10 o 23 3 1 5215.15 5599.19 1075.80 o 25 3 1 3831.71 3230.02 1078.42 o 27 3 1 650.03 -1141.98 1141.98 o 29 3 1 480.34 152.78 1292.97 o 31 3 1 1296.51 539.21 1617.63 o 33 3 1 71.19 -1617.63 2156.83 o -34 4 1 2047.20 1078.42 2156.83 o -32 4 1 4.01 0.00 2701.28 o -30 4 1 103.39 0.00 1617.63 o -14 4 1 10557.19 13654.73 853.45 o -12 4 1 15585.04 12950.37 569.07 o -10 4 1 24949.77 26608.43 903.91 o -8 4 1 30416.67 28443.91 891.75 o -6 4 1 28886.76 26297.28 882.81 o -4 4 1 11842.19 15410.79 686.81 o -2 4 1 425.21 808.81 269.60 o 0 4 1 1002.84 0.00 381.28 o 2 4 1 4438.02 4377.49 242.07 o 4 4 1 21809.21 21293.74 1043.20 o 6 4 1 34292.64 32966.48 1086.98 o 8 4 1 47727.21 44796.77 1470.54 o 10 4 1 13326.64 13385.69 519.31 o 12 4 1 2505.54 2646.32 269.60 o 14 4 1 30339.19 30579.11 1319.99 o 16 4 1 11794.46 11607.23 762.56 o 20 4 1 771.84 0.00 539.21 o 22 4 1 3709.92 4056.83 762.56 o 24 4 1 5.15 -539.21 762.56 o 26 4 1 4.92 -153.92 784.06 o 28 4 1 628.48 269.17 1141.98 o 30 4 1 2826.43 4858.11 1617.63 o 32 4 1 3891.46 1617.63 2156.83 o 34 4 1 1593.98 5397.32 2696.04 o -35 5 1 2142.84 3250.96 2167.30 o -33 5 1 4186.88 4868.58 2167.30 o -31 5 1 9959.11 15155.43 2706.51 o -29 5 1 18378.22 19484.80 2706.51 o -17 5 1 1004.90 992.62 344.00 o -15 5 1 6466.75 7378.95 528.74 o -13 5 1 2809.24 1405.50 408.45 o -11 5 1 613.15 749.18 239.64 o -9 5 1 48753.68 48797.93 1502.38 o -7 5 1 50126.12 49762.00 6999.13 o -5 5 1 60661.94 75861.15 5346.15 o -3 5 1 124337.59 141703.95 10315.37 o -1 5 1 55865.09 58608.48 4469.98 o 1 5 1 74312.38 78566.93 5308.10 o 3 5 1 78205.48 74446.78 3447.55 o 5 5 1 7937.09 10564.27 476.82 o 7 5 1 3750.88 3038.02 255.99 o 9 5 1 32.54 0.00 324.57 o 11 5 1 3894.54 3447.01 219.73 o 13 5 1 275.62 179.74 338.91 o 15 5 1 2446.93 2482.79 558.63 o 17 5 1 17716.70 15616.11 2696.04 o 21 5 1 26226.18 31923.32 2074.91 o 23 5 1 7854.15 8095.98 1145.68 o 25 5 1 5951.69 6750.34 1143.82 o 27 5 1 3485.68 2431.67 1892.47 o 29 5 1 1885.61 2233.10 1295.64 o 31 5 1 1285.43 2162.07 1622.86 o 33 5 1 585.37 2701.28 2162.07 o -32 6 1 1036.41 -2167.30 2167.30 o -30 6 1 50.67 -1349.30 1884.61 o -28 6 1 113.53 0.00 1078.42 o -22 6 1 8330.48 8669.22 1083.65 o -20 6 1 4284.13 3230.02 1078.42 o -18 6 1 8716.68 8586.92 2447.38 o -16 6 1 10173.54 9045.51 1348.02 o -14 6 1 7067.09 8368.80 513.37 o -12 6 1 33768.92 40416.15 1774.01 o -10 6 1 18732.80 18297.48 1095.43 o -8 6 1 430.56 -236.25 236.25 o -6 6 1 715.59 406.36 270.90 o -4 6 1 4269.87 3734.75 410.99 o -2 6 1 2295.35 3552.17 271.56 o 0 6 1 40.34 816.67 384.98 o 2 6 1 831.82 758.44 255.34 o 4 6 1 20456.21 22192.35 1290.00 o 6 6 1 19572.24 21380.67 1175.13 o 8 6 1 78999.16 89918.43 4141.79 o 10 6 1 18194.38 17253.57 879.13 o 12 6 1 13943.76 13254.34 774.99 o 14 6 1 9558.67 9202.59 649.86 o 16 6 1 1744.73 1438.47 1353.26 o 18 6 1 5931.33 4842.41 1078.42 o 20 6 1 1502.72 537.90 760.70 o 22 6 1 9708.87 6454.80 1612.39 o 24 6 1 6366.89 8296.75 1086.57 o 26 6 1 1325.59 2158.91 778.28 o 28 6 1 4870.64 5218.01 1385.67 o 30 6 1 2047.23 161.02 2423.82 o 32 6 1 5812.18 6491.44 2162.07 o -31 7 1 165.45 -1622.86 1622.86 o -29 7 1 1985.60 2382.83 1205.74 o -27 7 1 144.93 -738.64 738.64 o -25 7 1 25.90 269.60 762.56 o -23 7 1 4740.57 3230.02 1078.42 o -21 7 1 1927.69 2584.21 918.48 o -19 7 1 2.50 -718.66 832.35 o -17 7 1 1027.63 616.40 779.52 o -15 7 1 812.81 898.68 482.28 o -11 7 1 5097.40 3363.89 410.98 o -9 7 1 2398.06 2345.90 508.38 o -7 7 1 16.45 -120.34 262.74 o -5 7 1 1302.87 1966.23 344.68 o -3 7 1 6689.00 5121.07 414.67 o -1 7 1 7310.62 6892.32 734.89 o 1 7 1 3743.95 3719.80 625.05 o 3 7 1 14364.03 19741.18 1323.57 o 5 7 1 10052.86 10446.28 1187.58 o 7 7 1 625.44 232.37 300.88 o 9 7 1 6276.11 7020.92 412.32 o 11 7 1 1.26 -322.48 456.05 o 13 7 1 1841.33 718.94 482.28 o 15 7 1 1968.03 944.76 539.86 o 17 7 1 991.23 807.83 440.62 o 19 7 1 3444.93 1344.07 1892.47 o 23 7 1 1512.20 1331.36 737.84 o 25 7 1 161.27 165.82 1559.26 o 27 7 1 69.69 -831.86 831.86 o 29 7 1 1214.06 950.74 1165.81 o 31 7 1 7.59 269.60 1143.83 o -30 8 1 230.31 -1235.04 1297.91 o -28 8 1 1361.90 2351.35 1009.98 o -26 8 1 661.27 2401.20 797.58 o -24 8 1 1535.98 0.00 895.16 o -22 8 1 7661.00 4584.47 1145.64 o -20 8 1 24926.88 24332.64 5371.15 o -18 8 1 5934.96 5026.74 1608.76 o -16 8 1 12624.89 13480.22 2162.07 o -14 8 1 36022.09 46466.18 9197.96 o -12 8 1 33647.66 31179.88 7527.98 o -10 8 1 3531.07 2151.60 1073.18 o -8 8 1 5047.51 5706.93 906.28 o -6 8 1 123.12 911.46 429.27 o -4 8 1 1283.30 2180.97 775.38 o -2 8 1 265.98 575.54 354.03 o 0 8 1 5032.40 4311.10 469.24 o 2 8 1 1615.80 996.17 343.83 o 4 8 1 10353.00 11562.12 937.71 o 6 8 1 22906.17 22367.86 2250.51 o 8 8 1 33684.17 39534.32 3568.76 o 10 8 1 10495.27 8289.39 698.08 o 12 8 1 21319.86 22805.01 1868.90 o 14 8 1 7322.90 5840.44 810.77 o 16 8 1 447.84 272.55 573.85 o 18 8 1 4727.11 4476.55 707.88 o 20 8 1 2374.13 2338.85 736.69 o 22 8 1 3885.89 3034.52 911.66 o 24 8 1 3101.17 4708.59 915.95 o 26 8 1 324.73 832.75 1011.23 o 28 8 1 300.04 590.19 1024.79 o 30 8 1 2561.98 2811.90 2059.56 o -29 9 1 271.81 -850.63 1293.65 o -27 9 1 1734.17 3159.02 1293.65 o -25 9 1 4452.58 3755.20 758.78 o -23 9 1 4613.74 4857.96 715.52 o -21 9 1 4287.81 2706.51 2162.07 o -19 9 1 90.83 134.23 688.78 o -17 9 1 65.50 -462.18 462.18 o -9 9 1 6001.54 3800.64 1628.10 o -7 9 1 34731.78 29331.91 8150.95 o -5 9 1 13490.10 15978.24 1107.73 o -3 9 1 13868.00 13303.95 1663.10 o -1 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