# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' framem in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 618.51 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.6451 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 7.1779 _cell_length_b 13.2152 _cell_length_c 12.5113 _cell_angle_alpha 90.000 _cell_angle_beta 106.156 _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 52467.95 53286.71 357.65 o 4 0 0 2918.63 3300.38 78.45 o 6 0 0 8833.14 8081.60 159.75 o 8 0 0 17579.09 16967.38 285.12 o 10 0 0 7825.42 7426.74 210.70 o 1 1 0 48455.11 39554.30 8803.06 o 3 1 0 6527.10 6479.34 194.82 o 5 1 0 40.41 56.47 9.15 o 7 1 0 7343.51 7088.00 563.85 o 9 1 0 6150.12 5684.46 121.34 o 0 2 0 27649.01 27115.06 396.52 o 2 2 0 6590.95 6518.43 623.42 o 4 2 0 7432.48 8192.40 889.86 o 6 2 0 2500.93 2607.25 874.81 o 8 2 0 818.63 805.56 41.95 o 10 2 0 4143.05 4210.20 167.69 o 1 3 0 5718.75 6112.52 378.46 o 3 3 0 25.43 39.18 18.06 o 5 3 0 3316.68 3279.12 431.95 o 7 3 0 1172.00 1121.04 191.15 o 9 3 0 122.90 128.70 19.32 o 0 4 0 3280.73 3690.38 34.49 o 2 4 0 1702.35 2200.74 107.18 o 4 4 0 1620.90 1641.54 87.98 o 6 4 0 54.51 68.65 11.37 o 8 4 0 221.45 245.25 20.93 o 10 4 0 1105.44 1118.02 61.62 o 1 5 0 86736.80 78988.27 4466.16 o 3 5 0 13630.30 16494.62 690.86 o 5 5 0 716.18 736.30 30.36 o 7 5 0 3119.98 3186.77 271.14 o 9 5 0 4216.04 4345.11 394.50 o 0 6 0 126703.55 118626.05 4123.75 o 2 6 0 17371.05 17390.74 445.11 o 4 6 0 1328.57 1528.04 75.76 o 6 6 0 5756.42 6111.97 140.43 o 8 6 0 9910.27 9947.21 708.54 o 1 7 0 75670.48 73785.98 1299.85 o 3 7 0 7296.56 8386.78 437.06 o 5 7 0 3458.06 3579.20 83.19 o 7 7 0 6271.36 6846.91 117.58 o 9 7 0 6842.60 7684.13 202.17 o 0 8 0 31313.33 33519.16 1332.48 o 2 8 0 7843.01 7665.95 351.23 o 4 8 0 34.30 59.58 8.53 o 6 8 0 23.11 63.87 18.25 o 8 8 0 3502.69 3651.65 91.83 o 1 9 0 21443.72 22129.46 213.47 o 3 9 0 2804.00 2844.47 181.69 o 5 9 0 96.97 98.78 11.67 o 7 9 0 1157.37 1215.78 48.46 o 9 9 0 2002.00 2255.40 107.60 o 0 10 0 245.77 280.18 32.71 o 2 10 0 1401.03 1248.83 51.80 o 4 10 0 621.58 583.87 56.68 o 6 10 0 970.47 1002.12 54.75 o 8 10 0 1046.38 1127.70 70.16 o 1 11 0 1018.02 1029.99 52.46 o 3 11 0 2868.21 2700.23 86.91 o 5 11 0 575.20 602.28 39.45 o 7 11 0 1058.59 1163.46 77.14 o 0 12 0 33867.30 35992.84 2196.14 o 2 12 0 19781.69 20009.19 490.15 o 4 12 0 198.58 234.12 17.70 o 6 12 0 1500.25 1667.15 137.37 o 8 12 0 4671.10 4665.77 118.98 o 1 13 0 12380.08 12912.47 446.55 o 3 13 0 2581.67 2720.86 115.14 o 5 13 0 12.88 38.20 15.82 o 7 13 0 2762.98 2872.53 78.79 o 0 14 0 19930.08 19746.81 247.68 o 2 14 0 5947.53 6145.29 147.02 o 4 14 0 1391.28 1405.21 38.08 o 6 14 0 389.21 434.49 36.14 o 1 15 0 11628.16 11792.44 295.20 o 3 15 0 1438.71 1483.39 55.65 o 5 15 0 122.41 169.96 12.42 o 7 15 0 4285.75 4676.70 147.18 o 0 16 0 9941.04 10022.48 183.92 o 2 16 0 3003.68 2912.81 102.15 o 4 16 0 8.94 30.13 8.47 o 6 16 0 448.78 500.76 29.84 o 1 17 0 772.02 750.57 34.68 o 3 17 0 381.69 347.04 32.94 o 5 17 0 64.61 94.57 15.88 o 0 18 0 1057.40 1085.75 61.39 o 2 18 0 2119.10 2082.63 62.43 o 4 18 0 106.08 145.76 19.43 o 1 19 0 2679.66 2731.15 91.25 o 3 19 0 2677.10 2714.72 108.31 o 0 20 0 6053.23 6234.10 164.96 o -9 1 1 1866.55 1790.60 157.02 o -7 1 1 2552.72 3021.82 173.14 o -5 1 1 80.00 120.24 10.97 o -3 1 1 1476.96 1783.66 32.33 o -1 1 1 4570.52 4765.49 316.65 o 1 1 1 6860.64 7776.35 880.19 o 3 1 1 1801.77 2152.40 193.64 o 5 1 1 5926.50 6128.84 372.70 o 7 1 1 473.38 541.42 53.92 o 9 1 1 227.70 234.99 21.31 o -10 2 1 210.67 236.52 21.89 o -8 2 1 10931.63 10918.70 1434.75 o -6 2 1 14471.27 14437.11 1361.15 o -4 2 1 13887.47 14773.25 1958.78 o -2 2 1 923.36 884.47 61.77 o 0 2 1 19652.11 21284.11 514.78 o 2 2 1 62531.89 62370.99 7364.81 o 4 2 1 40189.32 41464.41 4981.73 o 6 2 1 5492.36 5382.62 544.89 o 8 2 1 1507.03 1400.50 79.40 o 10 2 1 1974.07 1908.38 72.57 o -9 3 1 4900.16 4768.32 339.52 o -7 3 1 23628.31 24547.54 3405.97 o -5 3 1 53478.91 52715.70 8942.54 o -3 3 1 10565.62 10019.57 914.76 o -1 3 1 64609.44 62131.81 2436.82 o 1 3 1 95597.23 69710.29 7838.64 o 3 3 1 94153.16 85453.20 5605.25 o 5 3 1 32743.47 32801.38 2848.04 o 7 3 1 1709.60 1700.56 140.19 o 9 3 1 4482.50 4548.03 110.30 o -10 4 1 2757.91 3266.72 133.91 o -8 4 1 13312.98 13515.28 1252.01 o -6 4 1 17280.44 17598.57 2585.43 o -4 4 1 11732.70 11690.18 556.71 o -2 4 1 14970.64 19738.20 637.66 o 0 4 1 42463.86 42480.34 769.09 o 2 4 1 43613.42 45696.84 1281.73 o 4 4 1 36230.92 38576.01 2595.75 o 6 4 1 825.66 893.84 99.78 o 8 4 1 56.93 74.66 10.93 o 10 4 1 1100.45 1043.21 51.75 o -9 5 1 2373.98 2403.09 183.68 o -7 5 1 6412.22 6652.47 542.16 o -5 5 1 1790.46 1888.08 38.73 o -3 5 1 1185.80 1465.58 55.28 o -1 5 1 7204.81 7530.19 157.50 o 1 5 1 3413.66 3271.72 198.76 o 3 5 1 11089.79 12930.63 519.27 o 5 5 1 20274.04 19955.23 2085.22 o 7 5 1 963.60 997.23 43.34 o 9 5 1 518.15 582.45 35.76 o -10 6 1 33.99 60.44 14.22 o -8 6 1 992.81 1001.98 121.35 o -6 6 1 7576.07 7840.34 450.20 o -4 6 1 159.82 220.79 17.29 o -2 6 1 1271.94 1583.52 72.40 o 0 6 1 17221.81 19499.11 356.08 o 2 6 1 2426.77 2357.53 101.45 o 4 6 1 12503.09 12816.20 128.25 o 6 6 1 419.80 419.42 31.29 o 8 6 1 888.52 892.82 44.16 o -9 7 1 44.74 54.99 14.69 o -7 7 1 314.59 409.44 44.68 o -5 7 1 593.08 673.05 28.81 o -3 7 1 1192.96 1359.63 72.87 o -1 7 1 3850.78 4468.96 71.19 o 1 7 1 1945.31 1932.96 46.09 o 3 7 1 380.06 488.23 26.03 o 5 7 1 2019.96 2089.47 64.35 o 7 7 1 639.78 630.45 34.49 o 9 7 1 171.68 182.15 17.73 o -8 8 1 6171.80 6995.14 177.76 o -6 8 1 6563.66 7562.61 416.19 o -4 8 1 1754.08 2023.62 104.80 o -2 8 1 8.67 49.22 6.14 o 0 8 1 14313.73 15500.09 282.02 o 2 8 1 18610.07 18377.23 1838.29 o 4 8 1 4035.85 4250.07 198.98 o 6 8 1 1331.53 1388.62 49.10 o 8 8 1 720.66 731.17 39.30 o -9 9 1 2154.91 2092.28 178.23 o -7 9 1 11914.59 13510.30 430.17 o -5 9 1 18449.01 19355.54 1253.75 o -3 9 1 3894.13 4002.19 156.92 o -1 9 1 17792.93 18503.90 316.75 o 1 9 1 43374.05 43007.33 946.54 o 3 9 1 29454.62 31509.89 2505.67 o 5 9 1 8290.44 8802.96 337.62 o 7 9 1 577.86 586.36 33.52 o 9 9 1 1820.77 1856.51 98.83 o -8 10 1 7024.81 7306.80 440.49 o -6 10 1 10261.99 10921.95 797.35 o -4 10 1 3580.30 3648.21 198.96 o -2 10 1 16.23 58.75 5.91 o 0 10 1 12103.75 12922.55 435.35 o 2 10 1 17875.32 17277.17 1137.05 o 4 10 1 29114.82 30966.89 2100.04 o 6 10 1 2660.45 2833.35 159.75 o 8 10 1 2.63 16.57 8.53 o -7 11 1 6751.78 6612.03 232.51 o -5 11 1 4956.81 5093.17 331.40 o -3 11 1 2.10 77.69 33.95 o -1 11 1 11959.18 12159.02 470.57 o 1 11 1 2265.32 2359.20 50.63 o 3 11 1 16171.62 16519.60 753.37 o 5 11 1 8615.77 9421.82 705.82 o 7 11 1 304.30 258.38 40.29 o -8 12 1 3244.57 3058.45 167.80 o -6 12 1 8031.93 8123.75 149.32 o -4 12 1 2281.13 2525.61 108.88 o -2 12 1 141.86 142.44 17.87 o 0 12 1 18515.99 19554.46 907.15 o 2 12 1 8630.86 8999.22 262.41 o 4 12 1 8205.82 8393.51 369.76 o 6 12 1 149.78 151.28 11.92 o 8 12 1 596.57 602.59 52.14 o -7 13 1 1331.93 1253.35 50.12 o -5 13 1 1837.73 1995.23 61.75 o -3 13 1 1189.47 1172.91 31.69 o -1 13 1 681.13 715.05 23.63 o 1 13 1 3334.55 3166.06 159.15 o 3 13 1 3740.64 3747.33 150.51 o 5 13 1 1631.14 1643.55 51.59 o 7 13 1 485.89 510.53 31.17 o -6 14 1 899.41 892.66 40.45 o -4 14 1 489.52 528.79 24.58 o -2 14 1 127.93 145.64 14.33 o 0 14 1 1096.36 1057.94 37.11 o 2 14 1 3854.59 3737.68 197.55 o 4 14 1 599.32 599.30 25.39 o 6 14 1 97.13 126.68 12.09 o -7 15 1 3936.14 4487.33 143.87 o -5 15 1 2509.32 2468.72 119.22 o -3 15 1 1778.74 1899.66 64.81 o -1 15 1 1270.73 1263.14 68.38 o 1 15 1 8235.33 8027.93 152.28 o 3 15 1 5411.85 5464.47 243.77 o 5 15 1 3105.44 3381.42 190.44 o -6 16 1 5124.85 5764.74 346.75 o -4 16 1 14.21 38.06 7.15 o -2 16 1 317.97 334.58 22.15 o 0 16 1 4225.95 4093.17 100.97 o 2 16 1 4349.66 4333.68 131.19 o 4 16 1 6141.38 6375.91 309.77 o 6 16 1 510.61 559.82 43.61 o -5 17 1 2860.27 2869.97 114.00 o -3 17 1 810.29 827.17 54.51 o -1 17 1 3076.06 2989.74 71.55 o 1 17 1 4707.96 4893.24 123.72 o 3 17 1 7185.25 7339.54 417.85 o 5 17 1 3264.07 3263.64 120.88 o -4 18 1 2874.75 2915.24 114.24 o -2 18 1 195.91 208.99 18.96 o 0 18 1 3834.19 3801.30 84.08 o 2 18 1 8140.55 8345.47 330.04 o 4 18 1 8348.09 8952.39 374.36 o -3 19 1 125.70 135.33 19.91 o -1 19 1 1127.66 1087.04 77.86 o 1 19 1 2888.77 2937.55 131.19 o 3 19 1 1242.04 1216.08 75.37 o 0 20 1 17.11 46.15 8.04 o -10 0 2 1566.47 1460.22 84.85 o -8 0 2 1588.95 1617.13 79.64 o -6 0 2 29772.93 33978.84 345.56 o -4 0 2 35273.40 38486.32 310.96 o -2 0 2 136938.78 138455.19 843.76 o 0 0 2 46.99 281.16 16.55 o 2 0 2 51496.36 52910.33 374.71 o 4 0 2 63843.78 67184.55 511.47 o 6 0 2 16878.41 16150.88 244.60 o 8 0 2 1822.75 1628.74 85.80 o 10 0 2 198.74 221.13 28.68 o -9 1 2 561.72 558.74 33.91 o -7 1 2 18813.84 19073.62 2086.88 o -5 1 2 27872.29 31695.71 1323.71 o -3 1 2 77289.09 81986.80 2621.58 o -1 1 2 6168.03 6276.38 258.83 o 1 1 2 3315.56 3638.76 302.30 o 3 1 2 70584.36 66871.35 3922.53 o 5 1 2 25891.72 26352.63 2284.43 o 7 1 2 10490.40 9271.82 139.65 o 9 1 2 1524.77 1447.20 60.92 o -10 2 2 100.17 118.74 19.91 o -8 2 2 4052.32 4055.00 495.12 o -6 2 2 3765.82 3831.33 480.54 o -4 2 2 3856.46 4036.28 461.46 o -2 2 2 375.43 360.06 30.55 o 0 2 2 0.32 31.08 4.76 o 2 2 2 319.42 543.53 111.58 o 4 2 2 7843.43 7977.56 945.91 o 6 2 2 2040.07 2128.51 59.50 o 8 2 2 2651.84 2352.93 116.25 o 10 2 2 32.68 34.13 19.20 o -9 3 2 738.21 733.92 86.27 o -7 3 2 113.72 153.14 14.74 o -5 3 2 1723.49 1754.47 326.13 o -3 3 2 2419.99 2416.42 185.22 o -1 3 2 802.73 845.48 28.67 o 1 3 2 378.13 449.02 29.64 o 3 3 2 3322.41 3750.18 188.91 o 5 3 2 2984.26 2709.40 76.55 o 7 3 2 73.75 78.32 11.06 o 9 3 2 1512.00 1437.59 60.75 o -10 4 2 1450.45 1640.83 90.78 o -8 4 2 1157.79 1175.35 95.63 o -6 4 2 1626.26 1508.25 121.97 o -4 4 2 84.68 170.08 11.31 o -2 4 2 1657.96 1696.61 92.43 o 0 4 2 61.65 71.47 4.78 o 2 4 2 6126.58 6535.52 121.46 o 4 4 2 2245.06 2250.81 201.10 o 6 4 2 684.13 754.69 129.29 o 8 4 2 2493.85 2490.44 76.43 o -9 5 2 242.51 296.74 33.42 o -7 5 2 4104.74 4530.29 411.10 o -5 5 2 2984.76 3243.23 154.36 o -3 5 2 37732.88 39417.63 2377.40 o -1 5 2 1334.18 1132.80 36.57 o 1 5 2 11.26 25.42 3.47 o 3 5 2 24784.37 26889.04 1655.23 o 5 5 2 4860.79 4893.20 85.11 o 7 5 2 4229.95 4236.49 94.01 o 9 5 2 298.61 285.05 24.13 o -10 6 2 1152.90 1473.02 85.80 o -8 6 2 1640.37 1781.14 84.14 o -6 6 2 34759.81 39456.64 385.62 o -4 6 2 68631.09 75886.00 2708.44 o -2 6 2 51014.16 55239.36 1923.40 o 0 6 2 107.07 146.40 7.39 o 2 6 2 40617.04 40894.93 2565.03 o 4 6 2 77419.56 81700.36 5697.08 o 6 6 2 15509.91 15786.54 778.34 o 8 6 2 1196.84 1125.88 50.50 o -9 7 2 256.79 271.14 30.10 o -7 7 2 13542.59 15573.13 173.54 o -5 7 2 10501.27 12317.80 441.58 o -3 7 2 20333.17 21997.12 1196.96 o -1 7 2 13436.73 14725.70 451.56 o 1 7 2 7274.09 7408.07 307.55 o 3 7 2 13243.18 14104.37 435.11 o 5 7 2 14847.68 15290.03 376.61 o 7 7 2 9009.45 9272.79 385.26 o 9 7 2 815.52 880.35 49.42 o -8 8 2 6228.14 6668.78 171.83 o -6 8 2 7411.17 7859.14 637.28 o -4 8 2 9578.29 10104.16 964.37 o -2 8 2 4235.79 4460.94 233.94 o 0 8 2 1594.18 1675.61 45.50 o 2 8 2 2579.38 2520.79 187.55 o 4 8 2 15052.59 16593.86 902.54 o 6 8 2 6578.74 6685.99 113.66 o 8 8 2 5400.29 5494.75 211.30 o -9 9 2 3.06 17.25 7.17 o -7 9 2 1399.79 1310.18 110.45 o -5 9 2 6314.70 6657.78 480.34 o -3 9 2 13143.62 13605.12 396.36 o -1 9 2 2889.64 3167.97 126.84 o 1 9 2 3932.24 4005.30 103.66 o 3 9 2 10454.37 10796.97 355.93 o 5 9 2 6517.66 6578.02 105.72 o 7 9 2 56.58 85.56 15.17 o 9 9 2 124.05 139.60 20.86 o -8 10 2 160.77 151.28 31.76 o -6 10 2 560.04 543.80 28.13 o -4 10 2 5365.62 5187.02 273.80 o -2 10 2 628.63 627.93 19.14 o 0 10 2 30.26 56.48 5.85 o 2 10 2 1771.98 1594.88 60.51 o 4 10 2 5003.68 5094.15 253.49 o 6 10 2 264.47 265.48 21.74 o 8 10 2 5.34 29.73 16.95 o -7 11 2 1083.75 1095.51 50.25 o -5 11 2 7057.86 7166.88 312.09 o -3 11 2 9267.17 9306.43 236.35 o -1 11 2 179.32 228.66 19.65 o 1 11 2 655.98 648.25 22.03 o 3 11 2 7799.92 7813.48 322.21 o 5 11 2 4542.92 4554.21 323.52 o 7 11 2 950.91 969.35 45.72 o -8 12 2 695.04 705.20 48.23 o -6 12 2 4249.08 4145.26 153.23 o -4 12 2 14199.11 14791.57 446.62 o -2 12 2 5072.74 5410.88 84.95 o 0 12 2 175.05 240.13 41.79 o 2 12 2 3558.75 3818.02 102.95 o 4 12 2 13161.90 13222.88 574.46 o 6 12 2 4388.97 4456.53 220.89 o 8 12 2 592.51 713.17 55.93 o -7 13 2 5072.84 5212.33 125.38 o -5 13 2 8281.59 8311.91 123.84 o -3 13 2 9223.93 9462.33 142.49 o -1 13 2 4086.96 4127.29 92.40 o 1 13 2 2527.81 2305.75 120.52 o 3 13 2 6976.57 7187.25 272.42 o 5 13 2 9825.31 10404.96 355.28 o 7 13 2 3931.69 4197.25 204.19 o -6 14 2 6574.67 6811.98 118.92 o -4 14 2 6530.63 6837.63 298.75 o -2 14 2 4490.19 4638.57 175.25 o 0 14 2 64.26 102.53 11.33 o 2 14 2 4000.66 4054.07 238.55 o 4 14 2 6868.04 7155.10 322.72 o 6 14 2 4986.34 5114.54 87.18 o -7 15 2 3535.14 3577.44 126.56 o -5 15 2 7043.95 7148.69 119.89 o -3 15 2 8031.91 8105.92 353.37 o -1 15 2 1911.25 1907.08 99.43 o 1 15 2 1043.63 1006.22 74.07 o 3 15 2 7389.70 7414.73 488.84 o 5 15 2 8497.17 8730.20 346.66 o -6 16 2 313.41 307.88 23.08 o -4 16 2 2472.73 2545.79 127.51 o -2 16 2 2095.47 2086.47 57.06 o 0 16 2 0.70 40.01 14.34 o 2 16 2 1279.89 1308.54 131.54 o 4 16 2 3558.12 3638.28 201.34 o -5 17 2 33.57 67.95 9.99 o -3 17 2 10.87 31.05 12.32 o -1 17 2 312.95 334.68 22.13 o 1 17 2 198.38 238.59 18.13 o 3 17 2 168.59 203.73 22.75 o 5 17 2 31.62 57.10 7.88 o -4 18 2 4807.03 4635.70 147.66 o -2 18 2 925.74 858.45 57.83 o 0 18 2 21.85 52.75 7.79 o 2 18 2 1563.75 1682.18 56.78 o 4 18 2 3215.51 3489.27 233.46 o -3 19 2 1988.31 2024.78 95.28 o -1 19 2 307.50 287.97 32.47 o 1 19 2 225.56 287.90 70.27 o 3 19 2 1107.96 1163.12 70.75 o -9 1 3 123.29 129.19 14.41 o -7 1 3 230.41 274.85 59.49 o -5 1 3 1810.80 1831.93 93.62 o 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