# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' jnbcr in R3c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 478.88 _exptl_crystal_F_000 1908.00 _reflns_d_resolution_high 0.7998 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' _cell_length_a 16.9804 _cell_length_b 16.9804 _cell_length_c 17.4605 _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 -21 3.31 100.74 76.72 o -2 4 -21 71.94 47.88 70.40 o -4 5 -21 63.83 75.34 70.10 o -1 5 -21 83.08 153.16 76.60 o -1 1 -20 2370.64 2595.97 122.17 o 0 2 -20 1153.86 1270.33 100.53 o -2 3 -20 598.73 624.35 67.16 o -4 4 -20 540.33 481.77 90.08 o -1 4 -20 64.14 107.84 67.90 o -3 5 -20 122.81 95.46 68.32 o 0 5 -20 718.67 737.14 110.05 o -5 6 -20 679.35 848.85 67.73 o -2 6 -20 424.26 443.97 82.83 o -7 7 -20 394.20 473.72 96.27 o -4 7 -20 336.65 335.92 70.89 o -1 7 -20 525.85 527.88 76.64 o -6 8 -20 413.11 371.26 72.36 o -3 8 -20 329.96 418.62 77.30 o -1 3 -19 51.77 42.52 62.59 o -3 4 -19 171.02 50.39 60.36 o -2 5 -19 501.45 682.17 66.82 o -4 6 -19 783.77 918.38 65.82 o -1 6 -19 327.23 329.84 67.09 o -6 7 -19 236.21 232.26 62.16 o -3 7 -19 1577.17 1940.42 82.06 o -5 8 -19 1226.59 1402.74 74.44 o -2 8 -19 665.58 644.43 72.75 o -7 9 -19 457.61 541.46 88.18 o -4 9 -19 939.56 904.99 81.78 o -1 9 -19 186.94 163.11 90.79 o -6 10 -19 426.47 391.00 75.39 o -3 10 -19 465.18 599.25 92.81 o 0 0 -18 7405.72 8257.23 355.25 o -1 2 -18 3466.71 3835.30 91.63 o -3 3 -18 840.43 794.48 93.87 o 0 3 -18 868.10 957.84 88.92 o -2 4 -18 78.82 8.85 59.82 o -4 5 -18 855.86 867.95 61.86 o -1 5 -18 1156.37 1212.13 68.02 o -6 6 -18 1706.34 1830.82 132.59 o -3 6 -18 588.40 667.28 63.08 o 0 6 -18 1155.21 1237.09 115.27 o -5 7 -18 1038.56 1135.01 62.11 o -2 7 -18 828.50 903.14 66.03 o -7 8 -18 700.02 896.05 94.58 o -4 8 -18 519.99 593.65 71.33 o -1 8 -18 571.96 694.77 73.39 o -9 9 -18 491.31 608.78 143.26 o -6 9 -18 418.32 370.96 70.93 o -3 9 -18 269.92 297.98 72.52 o 0 9 -18 203.24 237.50 120.64 o -8 10 -18 246.67 291.77 105.34 o -5 10 -18 33.35 63.16 68.65 o -2 10 -18 79.70 -83.87 84.89 o -7 11 -18 53.79 215.16 86.98 o -4 11 -18 10.88 -12.86 83.72 o -6 12 -18 8.30 -34.68 79.14 o -2 3 -17 45.18 16.65 52.55 o -1 4 -17 262.13 277.34 56.29 o -3 5 -17 999.56 1043.44 60.93 o -5 6 -17 421.42 448.10 50.73 o -2 6 -17 1270.19 1441.09 65.41 o -4 7 -17 2304.79 2469.36 70.44 o -1 7 -17 648.00 695.40 72.99 o -6 8 -17 755.86 737.49 63.01 o -3 8 -17 2843.66 3130.50 88.41 o -8 9 -17 168.63 96.08 107.15 o -5 9 -17 1631.63 1813.90 68.72 o -2 9 -17 1286.83 1510.15 108.90 o -7 10 -17 478.09 358.09 70.25 o -4 10 -17 755.60 994.92 75.40 o -1 10 -17 309.41 271.80 84.18 o -9 11 -17 217.82 105.62 111.76 o -6 11 -17 265.71 203.32 80.79 o -3 11 -17 876.39 960.77 99.20 o -11 12 -17 142.52 151.51 144.49 o -8 12 -17 413.93 433.77 80.59 o -5 12 -17 183.36 196.15 76.40 o -2 12 -17 622.91 598.01 98.29 o -7 13 -17 259.11 233.95 77.27 o -4 13 -17 1013.53 1174.46 118.69 o 0 1 -16 5039.86 5280.17 144.17 o -2 2 -16 3683.46 4004.62 120.94 o -1 3 -16 1980.22 2075.21 65.79 o -3 4 -16 357.90 335.84 52.36 o 0 4 -16 129.90 86.19 72.32 o -5 5 -16 854.84 792.71 103.00 o -2 5 -16 130.04 131.13 49.32 o -4 6 -16 994.22 1138.47 53.74 o -1 6 -16 1199.35 1208.13 62.60 o -6 7 -16 2635.99 2683.85 93.45 o -3 7 -16 1504.08 1680.98 61.37 o 0 7 -16 819.37 640.15 88.89 o -8 8 -16 1317.05 1391.28 111.26 o -5 8 -16 1839.19 1852.50 70.78 o -2 8 -16 917.63 992.46 65.90 o -7 9 -16 1306.28 1113.93 86.80 o -4 9 -16 1199.92 1248.65 67.16 o -1 9 -16 627.87 574.06 93.95 o -9 10 -16 1085.95 1074.11 77.27 o -6 10 -16 305.48 385.17 67.59 o -3 10 -16 202.26 324.53 70.12 o 0 10 -16 584.60 398.08 117.95 o -11 11 -16 1005.38 1232.50 186.73 o -8 11 -16 258.65 166.08 150.33 o -5 11 -16 129.65 124.64 65.88 o -2 11 -16 231.66 335.38 82.72 o -10 12 -16 615.58 674.49 196.88 o -7 12 -16 74.17 54.22 77.57 o -4 12 -16 40.07 -33.19 75.47 o -1 12 -16 1068.09 1196.89 101.64 o -9 13 -16 210.48 189.70 81.28 o -6 13 -16 6.19 34.82 77.39 o -3 13 -16 552.35 645.30 97.43 o -8 14 -16 128.04 43.79 98.28 o -5 14 -16 440.97 476.93 80.77 o -1 2 -15 132.84 143.20 47.90 o -2 4 -15 350.76 306.63 44.32 o -4 5 -15 687.58 673.93 44.83 o -1 5 -15 254.63 280.38 49.08 o -3 6 -15 2387.86 2504.63 62.45 o -5 7 -15 2463.30 2390.15 84.36 o -2 7 -15 2178.23 2372.21 67.27 o -7 8 -15 397.80 470.51 63.80 o -4 8 -15 3415.41 3697.48 79.20 o -1 8 -15 627.87 634.62 62.71 o -6 9 -15 2855.41 3058.48 100.99 o -3 9 -15 2147.93 2380.62 70.92 o -8 10 -15 681.93 703.85 70.35 o -5 10 -15 1920.90 2165.75 94.06 o -2 10 -15 661.59 746.49 77.69 o -10 11 -15 216.20 145.86 88.08 o -7 11 -15 677.98 652.44 71.48 o -4 11 -15 460.52 471.69 78.82 o -1 11 -15 129.67 211.42 84.57 o -9 12 -15 751.30 832.01 95.86 o -6 12 -15 0.28 -30.23 60.67 o -3 12 -15 803.75 815.65 88.25 o -11 13 -15 1019.07 964.85 136.22 o -8 13 -15 867.83 845.70 86.23 o -5 13 -15 1063.82 1198.47 122.60 o -2 13 -15 553.25 673.11 100.96 o -10 14 -15 1471.57 1434.17 93.73 o -7 14 -15 723.97 617.26 75.46 o -4 14 -15 1474.47 1471.45 90.82 o -9 15 -15 760.97 680.07 112.83 o -6 15 -15 1175.80 1238.64 85.35 o -1 1 -14 13729.58 14236.54 295.35 o 0 2 -14 5736.24 6177.02 149.57 o -2 3 -14 5414.05 5273.48 88.17 o -4 4 -14 3651.01 3745.93 96.31 o -1 4 -14 112.81 86.23 40.91 o -3 5 -14 816.35 816.91 44.60 o 0 5 -14 2377.07 2425.68 96.46 o -5 6 -14 1662.28 1781.32 66.28 o -2 6 -14 1905.72 1979.40 58.19 o -7 7 -14 5482.44 5153.97 148.81 o -4 7 -14 2330.18 2320.42 80.45 o -1 7 -14 2427.16 2598.76 71.33 o -6 8 -14 1781.48 1917.94 92.09 o -3 8 -14 1788.80 1950.53 61.21 o 0 8 -14 830.79 730.64 99.86 o -8 9 -14 912.05 978.69 70.10 o -5 9 -14 813.07 869.22 56.46 o -2 9 -14 356.24 284.46 60.82 o -10 10 -14 1895.07 2059.15 119.46 o -7 10 -14 514.16 689.28 74.39 o -4 10 -14 477.54 386.31 57.91 o -1 10 -14 771.29 948.13 82.68 o -9 11 -14 770.22 816.52 88.38 o -6 11 -14 119.77 97.63 65.93 o -3 11 -14 174.05 250.78 65.20 o 0 11 -14 2683.50 2982.24 161.47 o -11 12 -14 1664.32 1823.87 126.36 o -8 12 -14 203.92 228.10 60.81 o -5 12 -14 51.76 62.82 63.45 o -2 12 -14 1370.95 1440.86 93.38 o -13 13 -14 1143.93 1154.56 214.06 o -10 13 -14 546.19 575.05 110.75 o -7 13 -14 38.21 -32.81 77.62 o -4 13 -14 567.66 601.10 71.76 o -1 13 -14 1768.92 2054.27 103.56 o -12 14 -14 808.67 860.53 141.68 o -9 14 -14 203.55 285.86 109.87 o -6 14 -14 129.41 155.75 77.35 o -3 14 -14 1002.94 1097.06 95.51 o 0 14 -14 222.87 157.82 159.41 o -11 15 -14 723.87 626.01 161.51 o -8 15 -14 35.28 -20.14 74.60 o -5 15 -14 895.00 933.95 85.51 o -2 15 -14 115.65 62.57 134.80 o -10 16 -14 409.15 469.87 75.62 o -7 16 -14 228.64 60.28 76.97 o -1 3 -13 473.39 509.21 40.80 o -3 4 -13 570.20 612.84 37.38 o -2 5 -13 3556.65 3738.27 70.88 o -4 6 -13 6998.73 7317.52 148.64 o -1 6 -13 2025.79 2265.70 60.20 o -6 7 -13 2421.31 2665.16 76.61 o -3 7 -13 5608.70 5775.13 106.15 o -5 8 -13 6359.20 6680.95 123.78 o -2 8 -13 3789.17 4012.45 80.96 o -7 9 -13 2591.49 2664.53 79.69 o -4 9 -13 4887.00 4998.58 101.68 o -1 9 -13 220.79 302.58 64.14 o -9 10 -13 97.09 112.13 64.47 o -6 10 -13 4521.20 4540.24 96.17 o -3 10 -13 1191.11 1118.88 64.98 o -8 11 -13 1911.55 2038.65 93.50 o -5 11 -13 633.88 615.06 75.63 o -2 11 -13 1194.13 1161.28 74.05 o -10 12 -13 1663.17 1396.19 104.35 o -7 12 -13 1052.67 958.90 65.66 o -4 12 -13 1619.09 1705.39 87.41 o -1 12 -13 143.92 130.67 77.89 o -12 13 -13 613.45 583.63 125.11 o -9 13 -13 1807.07 1710.82 88.98 o -6 13 -13 913.29 975.77 68.94 o -3 13 -13 1274.01 1171.43 76.71 o -11 14 -13 2358.73 2258.69 162.02 o -8 14 -13 1231.08 1204.06 66.03 o -5 14 -13 3003.89 3173.11 100.76 o -2 14 -13 352.68 316.58 89.36 o -13 15 -13 957.03 1003.29 75.32 o -10 15 -13 1602.98 1628.65 78.38 o -7 15 -13 1094.57 1052.37 76.74 o -4 15 -13 1492.77 1545.78 91.84 o -1 15 -13 10.68 -47.91 91.35 o -12 16 -13 804.55 844.91 79.84 o -9 16 -13 434.88 450.66 77.76 o -6 16 -13 1080.19 1142.73 90.31 o -3 16 -13 212.60 292.87 94.93 o -8 17 -13 161.25 145.37 108.51 o 0 0 -12 42541.88 45790.52 1516.63 o -1 2 -12 28451.60 29670.25 347.43 o -3 3 -12 9931.14 10397.41 188.45 o 0 3 -12 5055.29 5129.29 126.90 o -2 4 -12 1068.96 1116.00 38.28 o -4 5 -12 1358.14 1326.03 55.28 o -1 5 -12 4509.89 4657.73 80.02 o -6 6 -12 7274.25 7807.70 187.26 o -3 6 -12 3266.81 3349.28 67.90 o 0 6 -12 9539.24 10172.33 222.20 o -5 7 -12 7797.79 8056.13 136.05 o -2 7 -12 6983.25 7471.58 114.96 o -7 8 -12 3412.53 3518.84 87.84 o -4 8 -12 2271.71 2516.78 69.62 o -1 8 -12 5603.13 5936.96 102.84 o -9 9 -12 371.60 297.91 83.26 o -6 9 -12 50.50 -37.72 65.18 o -3 9 -12 1685.44 1772.81 58.83 o 0 9 -12 562.77 609.66 100.55 o -8 10 -12 868.53 865.86 80.67 o -5 10 -12 257.35 248.53 55.19 o -2 10 -12 404.01 411.00 57.89 o -10 11 -12 2123.51 2384.50 115.02 o -7 11 -12 640.00 703.95 55.78 o -4 11 -12 244.54 229.70 54.05 o -1 11 -12 2350.37 2607.24 99.87 o -12 12 -12 1979.45 2101.88 211.78 o -9 12 -12 409.66 299.04 73.00 o -6 12 -12 432.15 417.33 61.17 o -3 12 -12 855.92 944.35 67.57 o 0 12 -12 3763.68 3896.61 177.67 o -11 13 -12 1405.33 1676.14 134.45 o -8 13 -12 552.52 511.42 68.42 o -5 13 -12 324.20 261.78 59.10 o -2 13 -12 2233.16 2346.41 113.73 o -13 14 -12 977.90 1084.54 70.95 o -10 14 -12 801.22 769.17 74.15 o -7 14 -12 67.79 77.19 58.47 o -4 14 -12 1070.31 1114.57 79.02 o -1 14 -12 840.50 747.75 91.18 o -15 15 -12 358.31 286.93 106.21 o -12 15 -12 767.90 871.10 71.43 o -9 15 -12 608.55 592.23 67.80 o -6 15 -12 291.28 493.81 116.56 o -3 15 -12 556.43 422.38 89.19 o 0 15 -12 259.79 349.55 132.04 o -14 16 -12 11.84 17.11 71.41 o -11 16 -12 1163.80 1339.22 84.66 o -8 16 -12 154.87 90.54 76.73 o -5 16 -12 739.00 754.30 86.49 o -2 16 -12 103.61 96.43 89.24 o -10 17 -12 578.26 759.80 126.87 o -7 17 -12 631.73 668.57 86.08 o -2 3 -11 478.79 508.35 27.42 o -1 4 -11 2044.49 2062.31 45.46 o -3 5 -11 8330.00 8663.55 135.98 o -5 6 -11 2258.25 2237.90 63.74 o -2 6 -11 12707.79 12952.29 162.99 o -4 7 -11 12855.04 13257.35 197.49 o -1 7 -11 2102.06 2267.32 65.92 o -6 8 -11 9326.72 9417.09 153.03 o -3 8 -11 9888.31 10311.17 137.38 o -8 9 -11 676.46 802.95 58.20 o -5 9 -11 7777.77 8042.28 123.81 o -2 9 -11 5435.04 5530.92 104.66 o -7 10 -11 2791.25 2902.59 88.28 o -4 10 -11 7467.52 7806.41 128.81 o -1 10 -11 844.09 852.37 94.64 o -9 11 -11 1223.10 1288.51 77.35 o -6 11 -11 2369.47 2429.86 75.54 o -3 11 -11 2484.87 2654.82 76.16 o -11 12 -11 674.52 719.33 104.52 o -8 12 -11 4072.26 4017.17 111.17 o -5 12 -11 823.35 873.53 58.33 o -2 12 -11 2823.68 2788.19 86.86 o -10 13 -11 3632.73 3591.27 114.74 o -7 13 -11 1029.74 1094.17 60.83 o -4 13 -11 5693.68 5914.17 117.13 o -1 13 -11 341.51 345.09 84.63 o -12 14 -11 1945.21 1850.51 78.46 o -9 14 -11 3342.63 3210.14 88.90 o -6 14 -11 3388.47 3487.56 90.86 o -3 14 -11 2753.83 2827.17 119.89 o -14 15 -11 216.29 143.07 66.65 o -11 15 -11 2144.32 2365.26 116.36 o -8 15 -11 688.86 724.63 68.33 o -5 15 -11 3192.15 3342.01 94.66 o -2 15 -11 409.81 366.72 84.20 o -13 16 -11 939.00 902.52 76.26 o -10 16 -11 1317.13 1460.18 96.77 o -7 16 -11 758.29 874.86 72.75 o -4 16 -11 1016.99 1022.12 86.31 o -1 16 -11 18.67 -1.74 96.91 o -12 17 -11 281.64 177.41 75.52 o -9 17 -11 54.84 -10.13 93.95 o -6 17 -11 197.01 207.09 119.32 o -3 17 -11 99.33 82.09 92.88 o -11 18 -11 7.77 -85.02 85.02 o -8 18 -11 0.10 -43.52 86.00 o 0 1 -10 31895.29 31631.95 459.31 o -2 2 -10 28500.80 27596.37 531.60 o -1 3 -10 9194.37 9347.77 104.54 o -3 4 -10 3037.21 3146.18 66.13 o 0 4 -10 3540.92 3588.44 73.60 o -5 5 -10 10811.65 10849.24 292.65 o -2 5 -10 3738.03 4027.25 68.82 o -4 6 -10 10348.29 10344.00 157.49 o -1 6 -10 10850.22 11199.38 143.04 o -6 7 -10 11821.80 12326.03 186.10 o -3 7 -10 11970.40 12190.19 166.77 o 0 7 -10 16001.31 16744.32 519.61 o -8 8 -10 5995.47 6131.82 162.33 o -5 8 -10 9815.60 9817.83 155.07 o -2 8 -10 12201.14 12424.31 160.36 o -7 9 -10 1826.12 1825.61 67.80 o -4 9 -10 4573.30 4738.61 87.15 o -1 9 -10 4733.94 4908.46 94.75 o -9 10 -10 1807.40 1904.64 75.27 o -6 10 -10 441.14 479.38 48.03 o -3 10 -10 565.61 608.23 55.67 o 0 10 -10 792.31 846.82 99.84 o -11 11 -10 4078.02 4269.80 223.17 o -8 11 -10 2113.86 2115.05 88.60 o -5 11 -10 35.48 4.23 60.38 o -2 11 -10 735.33 775.00 57.30 o -10 12 -10 1900.68 1834.35 73.41 o -7 12 -10 381.35 384.47 46.01 o -4 12 -10 248.06 295.12 51.92 o -1 12 -10 3496.11 3569.30 116.85 o -12 13 -10 1763.58 1945.13 72.04 o -9 13 -10 1099.35 1107.35 62.44 o -6 13 -10 85.11 80.51 50.84 o -3 13 -10 1811.29 1969.49 75.71 o 0 13 -10 2188.11 2144.09 141.95 o -14 14 -10 98.45 18.78 145.74 o -11 14 -10 1392.11 1462.70 74.47 o -8 14 -10 849.54 794.67 58.06 o -5 14 -10 316.87 390.62 63.56 o -2 14 -10 1230.57 1252.52 91.36 o -13 15 -10 285.91 301.39 82.99 o -10 15 -10 1979.54 2022.40 86.83 o -7 15 -10 294.27 367.84 63.90 o -4 15 -10 970.69 923.49 71.24 o -1 15 -10 124.40 28.32 97.95 o -15 16 -10 858.17 773.05 78.38 o -12 16 -10 1159.56 1230.90 99.28 o -9 16 -10 1014.60 1127.08 79.59 o -6 16 -10 912.02 1046.96 76.38 o -3 16 -10 41.40 114.40 88.59 o 0 16 -10 1326.83 1326.59 257.33 o -14 17 -10 113.32 25.46 88.42 o -11 17 -10 1465.60 1579.24 92.39 o -8 17 -10 500.30 351.46 79.89 o -5 17 -10 1218.11 1317.90 83.40 o -2 17 -10 881.69 936.09 113.73 o -13 18 -10 602.47 530.32 82.78 o -10 18 -10 858.14 956.36 93.03 o -7 18 -10 969.99 1158.76 96.13 o -1 2 -9 1532.04 1738.73 33.20 o -2 4 -9 4512.85 4740.66 72.88 o -4 5 -9 3780.06 3800.86 73.76 o -1 5 -9 5567.47 5659.27 74.27 o -3 6 -9 11263.17 11000.43 163.39 o -5 7 -9 15298.15 15566.25 224.48 o -2 7 -9 7706.43 7787.33 105.88 o -7 8 -9 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