# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sc2ti2 [pure] in Cmcm' _shelx_refln_list_code 4 _shelx_F_calc_maximum 250.88 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.6606 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 3.8510 _cell_length_b 10.1310 _cell_length_c 10.2870 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 62942.55 63175.40 1055.43 o 4 0 0 16828.77 17162.87 376.23 o 1 1 0 22833.40 21755.94 302.03 o 3 1 0 6607.23 6548.58 105.89 o 5 1 0 2352.44 2353.56 56.28 o 0 2 0 10022.98 9524.01 166.79 o 2 2 0 4514.04 4349.69 53.02 o 4 2 0 1479.85 1452.79 25.74 o 1 3 0 9883.93 9231.07 98.11 o 3 3 0 5300.93 5430.88 85.00 o 5 3 0 2736.47 2802.04 73.34 o 0 4 0 5080.38 4330.67 58.76 o 2 4 0 3575.81 3500.81 36.62 o 4 4 0 1803.98 1861.87 31.73 o 1 5 0 263.91 310.51 3.44 o 3 5 0 64.27 59.64 2.50 o 5 5 0 17.07 10.93 3.75 o 0 6 0 4570.47 4605.09 60.97 o 2 6 0 2961.35 2959.85 30.70 o 4 6 0 1381.72 1438.73 26.03 o 1 7 0 2900.54 2900.35 25.02 o 3 7 0 1659.77 1669.00 21.67 o 5 7 0 916.86 921.39 28.48 o 0 8 0 22.90 26.54 2.19 o 2 8 0 48.53 57.13 1.87 o 4 8 0 81.24 75.56 4.06 o 1 9 0 32.52 34.65 2.50 o 3 9 0 32.07 25.60 2.19 o 0 10 0 241.78 260.27 12.19 o 2 10 0 186.47 177.73 4.69 o 4 10 0 110.49 98.67 8.43 o 1 11 0 4428.67 4457.33 76.07 o 3 11 0 2909.96 2940.44 57.63 o 0 12 0 3952.45 3916.30 160.03 o 2 12 0 3268.29 3264.05 71.58 o 1 13 0 125.10 138.96 10.31 o 3 13 0 98.51 98.67 8.43 o 0 14 0 659.28 660.56 45.04 o 2 14 0 600.10 579.72 23.14 o 1 15 0 2533.80 2604.07 103.43 o 1 1 1 826.59 799.25 7.79 o 3 1 1 229.94 224.71 4.18 o 5 1 1 72.47 63.81 4.30 o 0 2 1 95.62 111.61 1.25 o 2 2 1 50.93 52.55 2.19 o 4 2 1 22.03 23.81 2.34 o 1 3 1 461.66 354.69 2.76 o 3 3 1 367.74 379.05 5.47 o 5 3 1 222.92 217.74 7.34 o 0 4 1 29.88 94.92 1.25 o 2 4 1 10.38 12.18 0.66 o 4 4 1 57.78 57.76 2.21 o 1 5 1 733.15 736.84 4.86 o 3 5 1 296.94 313.45 4.08 o 5 5 1 121.69 105.68 4.74 o 0 6 1 5557.47 5436.18 53.56 o 2 6 1 3594.04 3679.69 27.09 o 4 6 1 1659.40 1667.77 21.75 o 1 7 1 5460.33 5475.17 33.66 o 3 7 1 2551.71 2548.62 25.96 o 5 7 1 1140.43 1120.26 31.16 o 0 8 1 34.69 45.58 1.87 o 2 8 1 45.50 47.64 1.20 o 4 8 1 50.69 46.13 2.75 o 1 9 1 4617.62 4557.85 53.06 o 3 9 1 2900.50 2979.38 35.97 o 0 10 1 1354.04 1322.62 30.44 o 2 10 1 1086.38 1095.63 13.29 o 4 10 1 685.73 668.70 18.08 o 1 11 1 557.06 540.83 9.07 o 3 11 1 379.32 380.55 8.83 o 0 12 1 1583.82 1548.92 48.95 o 2 12 1 1358.78 1367.08 23.22 o 1 13 1 267.02 260.19 8.78 o 3 13 1 216.23 197.34 9.37 o 0 14 1 210.68 195.22 12.18 o 2 14 1 178.23 165.12 7.07 o 1 15 1 580.40 544.51 21.01 o 0 0 2 2306.32 2229.97 40.33 o 2 0 2 974.79 976.42 16.34 o 4 0 2 289.73 289.36 9.37 o 1 1 2 981.83 949.90 8.22 o 3 1 2 410.35 425.70 7.19 o 5 1 2 185.14 179.56 6.51 o 0 2 2 2047.68 2000.90 18.58 o 2 2 2 1017.58 1001.43 9.42 o 4 2 2 352.75 344.37 6.49 o 1 3 2 192.36 252.15 1.99 o 3 3 2 9.15 6.79 0.80 o 5 3 2 0.82 -2.26 2.54 o 0 4 2 10578.53 10847.41 87.99 o 2 4 2 6042.45 6126.04 46.34 o 4 4 2 2408.40 2483.28 33.72 o 1 5 2 11571.83 11752.47 72.27 o 3 5 2 4860.43 4809.58 47.49 o 5 5 2 2115.38 2148.95 37.09 o 0 6 2 422.87 450.00 4.69 o 2 6 2 220.60 221.61 2.53 o 4 6 2 73.92 72.73 7.34 o 1 7 2 9007.03 9293.50 57.25 o 3 7 2 4799.25 4955.70 48.84 o 5 7 2 2447.62 2613.60 42.90 o 0 8 2 4279.06 4258.22 56.33 o 2 8 2 3346.95 3437.25 33.31 o 4 8 2 2062.42 2130.50 36.75 o 1 9 2 28.87 36.79 1.25 o 3 9 2 25.57 26.62 1.87 o 0 10 2 2270.93 2216.93 45.65 o 2 10 2 1873.27 1894.30 23.21 o 4 10 2 1229.55 1247.31 32.49 o 1 11 2 4299.17 4269.25 57.38 o 3 11 2 3062.51 3029.53 58.54 o 0 12 2 567.33 599.83 18.45 o 2 12 2 475.59 465.07 17.35 o 1 13 2 815.44 805.82 19.53 o 3 13 2 607.91 583.10 18.01 o 0 14 2 1191.63 1192.88 45.74 o 2 14 2 1053.25 1009.34 27.64 o 1 1 3 5074.20 4196.04 33.67 o 3 1 3 3216.32 3150.64 37.96 o 5 1 3 1773.01 1734.06 35.82 o 0 2 3 27225.38 27117.02 255.91 o 2 2 3 15128.61 15601.57 127.81 o 4 2 3 5872.52 5929.18 84.12 o 1 3 3 1818.88 1847.07 12.40 o 3 3 3 738.14 714.84 8.49 o 5 3 3 337.14 309.57 10.47 o 0 4 3 19307.15 20652.17 167.57 o 2 4 3 10214.75 10457.82 78.26 o 4 4 3 3552.73 3651.61 49.47 o 1 5 3 14564.96 15274.75 91.31 o 3 5 3 6411.13 6558.59 64.48 o 5 5 3 2872.43 2935.59 59.70 o 0 6 3 2475.32 2499.74 20.57 o 2 6 3 1611.02 1664.88 13.32 o 4 6 3 759.29 761.88 18.93 o 1 7 3 240.03 233.29 2.21 o 3 7 3 67.31 64.85 2.43 o 5 7 3 12.97 12.95 3.90 o 0 8 3 389.36 424.64 6.25 o 2 8 3 325.04 325.76 4.31 o 4 8 3 227.55 236.06 5.85 o 1 9 3 1297.88 1309.27 12.94 o 3 9 3 835.69 824.41 16.28 o 0 10 3 345.94 372.57 9.06 o 2 10 3 313.10 311.62 6.07 o 4 10 3 243.79 229.94 9.15 o 1 11 3 281.16 298.32 7.50 o 3 11 3 215.90 216.21 7.25 o 0 12 3 42.90 53.70 5.00 o 2 12 3 25.71 27.92 3.51 o 1 13 3 2009.40 1936.08 45.12 o 0 14 3 3316.42 3328.11 145.93 o 2 14 3 2900.15 2823.17 75.25 o 0 0 4 1096.43 893.04 13.87 o 2 0 4 885.87 839.22 10.98 o 4 0 4 517.94 493.79 13.45 o 1 1 4 90.40 128.83 1.42 o 3 1 4 0.41 1.35 0.97 o 5 1 4 6.87 6.56 4.64 o 0 2 4 8301.42 8444.53 86.28 o 2 2 4 4047.89 4030.76 56.46 o 4 2 4 1263.88 1213.97 19.83 o 1 3 4 6170.21 6366.58 57.63 o 3 3 4 2242.44 2258.13 24.59 o 5 3 4 859.16 869.12 23.78 o 0 4 4 58.19 72.13 1.25 o 2 4 4 39.19 40.43 1.10 o 4 4 4 20.87 25.39 2.36 o 1 5 4 2830.19 2834.27 18.00 o 3 5 4 1362.03 1356.04 14.28 o 5 5 4 646.35 625.07 18.30 o 0 6 4 254.02 257.87 2.81 o 2 6 4 192.60 204.33 2.43 o 4 6 4 110.14 107.97 3.86 o 1 7 4 523.98 535.32 4.50 o 3 7 4 316.77 327.10 6.29 o 0 8 4 198.02 196.20 3.75 o 2 8 4 192.95 188.76 2.85 o 4 8 4 162.26 156.04 4.97 o 1 9 4 186.58 181.57 2.75 o 3 9 4 85.92 84.99 3.43 o 0 10 4 1052.47 1064.46 22.56 o 2 10 4 825.03 850.30 13.10 o 4 10 4 477.73 455.26 21.10 o 1 11 4 668.32 637.59 17.36 o 3 11 4 443.83 409.43 11.44 o 0 12 4 0.34 0.94 4.06 o 2 12 4 0.25 2.34 3.97 o 1 13 4 237.20 227.62 34.05 o 0 14 4 8.35 5.31 6.56 o 1 1 5 413.70 420.55 4.09 o 3 1 5 225.88 236.73 4.20 o 5 1 5 127.60 118.57 6.68 o 0 2 5 8955.08 9030.82 89.40 o 2 2 5 5089.90 5137.30 41.96 o 4 2 5 1989.79 1969.89 29.94 o 1 3 5 6161.12 6142.03 44.41 o 3 3 5 2860.18 2900.51 28.80 o 5 3 5 1326.02 1392.77 32.66 o 0 4 5 29.42 27.16 0.94 o 2 4 5 35.51 38.09 1.10 o 4 4 5 30.06 22.83 2.62 o 1 5 5 1440.00 1490.15 10.07 o 3 5 5 993.28 1046.51 12.53 o 5 5 5 630.68 648.38 20.33 o 0 6 5 5560.49 5883.59 53.53 o 2 6 5 4362.76 4518.84 40.19 o 4 6 5 2707.40 2770.67 70.83 o 1 7 5 3983.19 4150.58 33.49 o 3 7 5 2363.96 2329.33 57.74 o 0 8 5 1434.09 1453.46 19.78 o 2 8 5 1125.01 1139.10 12.67 o 4 8 5 684.76 675.66 18.61 o 1 9 5 11806.76 12534.66 112.03 o 3 9 5 7818.59 8047.69 106.88 o 0 10 5 3813.58 3864.35 75.29 o 2 10 5 3158.04 3197.06 49.02 o 4 10 5 2061.00 2029.55 83.89 o 1 11 5 509.73 482.96 16.42 o 3 11 5 356.08 321.64 11.36 o 0 12 5 3261.86 3297.03 89.25 o 2 12 5 2841.59 2732.42 75.84 o 1 13 5 2190.14 2050.56 69.41 o 0 14 5 105.57 117.40 24.67 o 0 0 6 32055.27 32537.54 517.64 o 2 0 6 18942.71 18902.56 250.12 o 4 0 6 7743.17 7773.24 149.50 o 1 1 6 4059.99 3929.37 33.14 o 3 1 6 1965.70 1895.76 24.45 o 5 1 6 946.18 883.16 24.98 o 0 2 6 5068.60 4864.04 53.37 o 2 2 6 3065.01 2982.68 29.55 o 4 2 6 1299.84 1278.53 21.79 o 1 3 6 4884.27 4866.29 36.97 o 3 3 6 2912.46 2987.63 32.85 o 5 3 6 1648.91 1686.97 40.46 o 0 4 6 1449.24 1442.45 15.41 o 2 4 6 1110.18 1094.70 12.55 o 4 4 6 661.11 664.25 12.96 o 1 5 6 0.43 2.68 0.66 o 3 5 6 4.13 3.43 2.34 o 5 5 6 6.10 4.66 6.71 o 0 6 6 1807.99 1863.67 20.77 o 2 6 6 1340.58 1347.30 13.34 o 4 6 6 754.61 769.99 18.15 o 1 7 6 670.35 684.43 6.60 o 3 7 6 444.86 431.17 7.83 o 0 8 6 23.39 22.48 1.56 o 2 8 6 9.76 8.47 1.55 o 4 8 6 0.36 5.46 3.19 o 1 9 6 52.49 44.57 2.34 o 3 9 6 38.96 31.82 2.75 o 0 10 6 7.24 5.93 1.56 o 2 10 6 5.13 8.40 1.87 o 1 11 6 1241.96 1203.72 25.63 o 3 11 6 876.37 806.84 25.79 o 0 12 6 1585.57 1537.65 58.66 o 2 12 6 1360.43 1330.41 59.08 o 1 13 6 79.55 77.44 7.87 o 0 14 6 248.53 208.04 19.68 o 1 1 7 3548.11 3463.45 29.75 o 3 1 7 1950.57 1914.70 27.01 o 5 1 7 1008.54 993.99 26.00 o 0 2 7 5587.06 5557.22 64.88 o 2 2 7 3722.74 3707.68 51.06 o 4 2 7 1791.13 1775.24 30.51 o 1 3 7 651.56 635.09 8.14 o 3 3 7 247.17 242.50 5.16 o 5 3 7 85.12 83.19 6.40 o 0 4 7 652.59 700.14 8.45 o 2 4 7 573.68 602.18 9.54 o 4 4 7 417.73 401.27 9.69 o 1 5 7 674.12 727.59 6.37 o 3 5 7 493.15 495.95 8.17 o 0 6 7 190.78 189.32 3.75 o 2 6 7 118.01 115.82 2.48 o 4 6 7 40.98 34.03 3.29 o 1 7 7 1249.76 1280.48 29.95 o 3 7 7 724.22 728.39 11.82 o 0 8 7 373.70 381.04 6.88 o 2 8 7 273.96 278.61 5.41 o 4 8 7 141.26 126.63 7.49 o 1 9 7 14.88 17.41 1.72 o 3 9 7 12.35 10.17 2.81 o 0 10 7 2.01 3.12 2.19 o 2 10 7 2.03 4.95 2.31 o 1 11 7 338.67 319.13 22.81 o 3 11 7 257.88 212.67 10.54 o 0 12 7 94.48 104.29 8.43 o 2 12 7 82.58 85.54 7.62 o 1 13 7 561.14 532.62 32.36 o 0 0 8 985.93 1013.97 21.95 o 2 0 8 779.60 757.18 15.34 o 4 0 8 498.50 488.97 14.69 o 1 1 8 175.23 187.38 3.20 o 3 1 8 191.42 196.06 4.97 o 0 2 8 0.46 2.19 0.94 o 2 2 8 3.85 4.10 1.25 o 4 2 8 16.09 15.27 2.93 o 1 3 8 452.59 463.70 5.41 o 3 3 8 304.81 295.89 6.67 o 0 4 8 8127.79 8371.99 106.91 o 2 4 8 6024.95 6271.63 87.63 o 4 4 8 3387.84 3481.01 75.98 o 1 5 8 7212.38 7370.54 65.91 o 3 5 8 4396.97 4491.52 60.43 o 0 6 8 571.65 576.90 9.39 o 2 6 8 415.71 408.05 6.50 o 4 6 8 219.81 191.38 6.58 o 1 7 8 8792.96 9157.99 98.40 o 3 7 8 5921.08 6094.98 86.19 o 0 8 8 5118.66 5195.62 78.49 o 2 8 8 4306.55 4434.34 54.21 o 1 9 8 294.35 293.88 6.56 o 3 9 8 198.39 171.03 6.30 o 0 10 8 1412.55 1422.00 32.61 o 2 10 8 1287.40 1269.28 34.68 o 1 11 8 4112.15 4132.42 86.79 o 0 12 8 571.97 542.81 25.95 o 2 12 8 516.99 458.73 24.45 o 1 1 9 1016.39 968.04 12.51 o 3 1 9 754.43 732.66 13.06 o 0 2 9 3501.61 3450.70 48.46 o 2 2 9 2618.36 2549.74 32.38 o 4 2 9 1476.69 1467.57 30.48 o 1 3 9 185.68 193.97 3.29 o 3 3 9 92.26 87.30 4.04 o 0 4 9 2253.61 2255.98 32.12 o 2 4 9 1734.61 1743.41 22.64 o 4 4 9 1010.34 1014.18 23.44 o 1 5 9 902.73 907.16 11.28 o 3 5 9 628.04 642.17 11.35 o 0 6 9 133.96 139.91 4.06 o 2 6 9 96.77 95.22 3.20 o 4 6 9 45.40 42.07 4.57 o 1 7 9 249.30 261.92 4.75 o 3 7 9 180.95 176.56 6.07 o 0 8 9 79.08 81.18 3.75 o 2 8 9 63.84 55.72 2.84 o 1 9 9 2.02 2.30 1.72 o 3 9 9 0.47 1.40 3.29 o 0 10 9 6.98 7.80 3.43 o 2 10 9 5.15 4.07 3.73 o 1 11 9 225.94 217.58 9.45 o 0 12 9 408.93 385.96 22.81 o 0 0 10 7224.34 7101.11 150.20 o 2 0 10 5760.16 5589.95 113.06 o 4 0 10 3608.01 3505.51 133.75 o 1 1 10 1081.32 1066.64 13.62 o 3 1 10 805.38 790.68 15.93 o 0 2 10 2524.57 2494.15 38.77 o 2 2 10 1906.19 1877.89 27.08 o 4 2 10 1061.09 1057.96 26.47 o 1 3 10 4894.38 5025.30 55.61 o 3 3 10 3323.86 3274.75 65.11 o 0 4 10 1234.30 1264.02 18.19 o 2 4 10 1020.60 1025.36 23.18 o 4 4 10 670.14 634.89 26.43 o 1 5 10 112.19 100.92 2.97 o 3 5 10 78.41 78.62 3.90 o 0 6 10 1040.14 1052.60 20.05 o 2 6 10 866.26 917.18 19.72 o 1 7 10 574.29 576.17 20.48 o 3 7 10 417.57 394.13 10.36 o 0 8 10 195.56 206.15 6.56 o 2 8 10 162.73 154.84 5.47 o 1 9 10 201.70 197.71 12.34 o 0 10 10 24.78 32.47 6.24 o 2 10 10 17.63 21.66 6.75 o 1 11 10 337.90 318.94 13.06 o 1 1 11 126.66 127.79 6.87 o 3 1 11 99.20 97.11 5.30 o 0 2 11 2858.74 2820.11 54.87 o 2 2 11 2264.15 2243.14 32.67 o 4 2 11 1358.14 1301.81 39.13 o 1 3 11 2793.09 2805.67 37.74 o 3 3 11 1900.30 1957.64 38.06 o 0 4 11 118.14 109.92 4.06 o 2 4 11 96.35 90.59 3.97 o 1 5 11 404.66 411.73 8.13 o 3 5 11 372.84 367.46 10.59 o 0 6 11 2032.91 2117.23 38.34 o 2 6 11 1852.44 1926.11 32.67 o 1 7 11 1630.38 1674.10 29.42 o 3 7 11 1248.17 1275.91 29.83 o 0 8 11 905.80 937.81 20.35 o 2 8 11 778.31 780.94 17.70 o 1 9 11 6955.66 7381.15 111.41 o 0 10 11 2140.46 2136.05 88.88 o 0 0 12 1120.78 1045.61 35.72 o 2 0 12 943.80 919.21 25.67 o 1 1 12 0.40 -2.17 2.17 o 3 1 12 0.58 -3.97 3.97 o 0 2 12 1624.17 1556.38 37.35 o 2 2 12 1302.69 1285.94 22.10 o 1 3 12 608.32 603.27 11.05 o 3 3 12 439.80 435.74 12.69 o 0 4 12 47.43 49.33 3.75 o 2 4 12 41.32 43.18 3.73 o 1 5 12 432.26 433.44 9.06 o 3 5 12 343.59 329.19 10.66 o 0 6 12 186.67 172.72 6.87 o 2 6 12 159.69 147.31 6.17 o 1 7 12 180.37 189.48 5.82 o 0 8 12 547.39 566.85 18.45 o 2 8 12 479.83 475.93 14.02 o 1 9 12 34.68 20.44 4.20 o 1 1 13 2601.65 2511.47 41.39 o 3 1 13 2025.70 1938.44 44.95 o 0 2 13 4817.42 4625.41 136.89 o 2 2 13 4145.15 4205.31 84.60 o 1 3 13 530.15 547.75 12.39 o 3 3 13 391.08 382.01 13.70 o 0 4 13 1555.47 1606.81 42.34 o 2 4 13 1345.28 1385.81 29.98 o 1 5 13 2410.59 2506.44 51.45 o 0 6 13 406.75 396.29 14.38 o 2 6 13 366.30 351.36 11.30 o 1 7 13 25.56 26.29 3.75 o 0 8 13 313.35 292.43 13.43 o 0 0 14 33.63 21.23 6.87 o 2 0 14 33.00 30.28 7.49 o 1 1 14 3.47 3.59 3.53 o 0 2 14 29.16 32.47 6.24 o 2 2 14 30.93 34.44 5.08 o 1 3 14 0.12 10.60 10.30 o 0 4 14 1633.33 1665.16 47.05 o 2 4 14 1426.58 1408.05 38.09 o 1 5 14 2318.39 2432.37 50.86 o 0 6 14 104.24 89.93 7.49 o 1 1 15 5.48 -3.28 7.02 o 0 2 15 10.38 11.24 8.12 o 1 3 15 73.34 61.15 6.30 o 0 4 15 143.09 134.90 9.99 o