# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_bertp2 _shelx_title ' Bertp1 in Pnam P2=2.627 GPa PADOVA' _shelx_refln_list_code 4 _shelx_F_calc_maximum 481.19 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7168 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, 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-1/2, y-1/2, z-1/2' 'x-1/2, -y-1/2, z' _cell_length_a 11.1825 _cell_length_b 13.7530 _cell_length_c 3.7359 _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 1355.79 1235.72 75.04 o 4 0 0 416.65 375.03 81.49 o 6 0 0 12336.88 12384.35 320.02 o 8 0 0 8793.71 8590.08 237.21 o 10 0 0 14593.29 22803.84 3430.47 o 12 0 0 8359.18 8566.97 430.81 o 14 0 0 178.14 287.05 243.58 o 2 1 0 1957.55 1880.47 48.88 o 3 1 0 52438.68 55616.36 988.54 o 4 1 0 274.17 270.79 37.82 o 5 1 0 2629.99 2825.47 94.65 o 6 1 0 286.24 234.28 54.58 o 7 1 0 22015.63 20409.60 339.75 o 8 1 0 8277.27 8077.91 239.59 o 9 1 0 1424.03 1472.47 143.10 o 10 1 0 8992.05 7976.05 224.80 o 11 1 0 93.76 344.69 154.89 o 12 1 0 383.42 382.22 126.50 o 13 1 0 2306.73 1917.19 188.52 o 14 1 0 295.91 334.78 178.91 o 15 1 0 3748.29 2930.90 270.97 o 3 2 0 576.24 666.93 82.05 o 4 2 0 537.20 526.79 52.94 o 5 2 0 52268.63 48825.76 2274.32 o 6 2 0 273.70 245.06 62.92 o 7 2 0 41672.62 38834.37 1382.42 o 8 2 0 8575.53 8185.44 273.82 o 9 2 0 4.50 177.04 81.98 o 10 2 0 11407.88 10222.13 333.34 o 12 2 0 2042.43 1604.63 265.96 o 13 2 0 936.96 912.83 181.12 o 14 2 0 1467.43 1014.56 217.11 o 15 2 0 10291.82 9611.71 970.30 o 4 3 0 2872.90 3006.38 237.79 o 5 3 0 8382.04 7917.32 264.81 o 6 3 0 1173.45 1019.59 144.10 o 7 3 0 1018.34 796.11 129.45 o 8 3 0 23739.80 22928.46 878.90 o 9 3 0 953.67 1087.80 172.72 o 10 3 0 6788.06 6825.34 492.13 o 11 3 0 1495.13 972.97 187.71 o 12 3 0 3674.51 3083.89 325.71 o 13 3 0 2.55 260.05 270.72 o 14 3 0 525.34 604.63 449.92 o 15 3 0 7.98 456.30 549.56 o 6 4 0 1745.00 1310.18 169.28 o 7 4 0 146.32 266.34 174.22 o 8 4 0 2732.67 2635.95 294.04 o 9 4 0 977.31 832.58 257.93 o 10 4 0 10978.92 8450.88 562.37 o 11 4 0 574.32 408.90 259.79 o 12 4 0 2713.70 2294.13 390.33 o 13 4 0 449.86 549.75 563.50 o 14 4 0 4575.93 4914.46 569.53 o 15 4 0 419.00 616.90 904.04 o 8 5 0 497.99 449.72 209.33 o 9 5 0 2467.39 2054.70 296.18 o 10 5 0 1199.49 827.86 259.78 o 11 5 0 37.85 255.11 283.95 o 12 5 0 501.32 400.17 377.14 o 13 5 0 9513.75 9500.51 636.21 o 2 0 1 69.78 113.54 19.35 o 4 0 1 10279.68 9766.89 196.94 o 6 0 1 52053.39 51412.24 1744.68 o 10 0 1 4374.91 4166.00 268.99 o 12 0 1 21814.50 22200.72 867.30 o 14 0 1 946.54 903.89 206.17 o 0 1 1 63.53 92.96 22.25 o 1 1 1 8469.31 8077.09 147.44 o 2 1 1 14859.02 13735.04 198.80 o 3 1 1 55251.60 56785.32 792.48 o 4 1 1 20694.49 19748.93 623.40 o 5 1 1 147.61 168.78 22.46 o 6 1 1 725.46 672.51 37.57 o 7 1 1 9447.13 8893.34 136.58 o 8 1 1 891.06 913.79 78.22 o 9 1 1 23668.67 23511.52 484.26 o 10 1 1 655.44 611.79 95.35 o 11 1 1 502.15 529.59 96.53 o 12 1 1 7453.29 6496.92 178.97 o 13 1 1 2173.95 2267.04 159.80 o 14 1 1 3082.55 2784.28 174.68 o 15 1 1 43.99 706.86 406.68 o 1 2 1 37963.75 40568.87 1579.82 o 2 2 1 37267.77 41612.35 1286.26 o 3 2 1 8543.84 8224.24 255.93 o 4 2 1 16777.60 15780.04 402.37 o 5 2 1 10523.64 10326.84 250.53 o 7 2 1 8736.95 8564.67 183.61 o 8 2 1 39.26 191.00 60.55 o 9 2 1 5426.38 4924.74 142.66 o 10 2 1 33.23 150.54 91.21 o 11 2 1 5666.89 5041.40 178.92 o 12 2 1 1407.22 1277.95 126.73 o 13 2 1 3076.16 2706.25 163.80 o 14 2 1 0.02 323.87 148.64 o 4 3 1 35880.12 35570.56 3127.61 o 5 3 1 29589.77 29123.92 1116.81 o 6 3 1 8488.85 8433.89 289.36 o 7 3 1 82.48 188.55 47.71 o 8 3 1 8146.45 7948.42 293.96 o 9 3 1 309.40 425.31 80.62 o 10 3 1 760.34 693.58 118.76 o 11 3 1 381.16 359.11 140.79 o 12 3 1 2936.36 2470.81 308.22 o 13 3 1 383.30 518.90 178.20 o 14 3 1 10214.71 9383.71 443.83 o 5 4 1 9807.02 10422.34 558.32 o 6 4 1 14541.61 15550.00 649.18 o 7 4 1 10391.92 10423.80 1157.47 o 8 4 1 1724.92 14451.85 10720.42 o 9 4 1 316.06 272.32 140.28 o 10 4 1 2492.45 2056.08 573.30 o 11 4 1 8093.96 7773.66 871.17 o 12 4 1 178.17 422.61 257.22 o 13 4 1 3585.37 4565.15 836.14 o 14 4 1 264.52 671.88 348.10 o 11 5 1 372.48 832.33 353.99 o 0 0 2 231540.03 214398.64 8068.77 o 2 0 2 968.17 1045.24 49.32 o 4 0 2 233.40 354.86 46.61 o 6 0 2 7145.38 6819.32 186.84 o 8 0 2 5950.16 5807.48 199.02 o 10 0 2 10138.42 10129.11 426.53 o 12 0 2 6196.68 5916.14 304.62 o 14 0 2 152.25 490.60 353.45 o 1 1 2 47.30 109.85 26.08 o 2 1 2 1200.00 6610.03 1915.76 o 3 1 2 28464.68 30722.11 941.16 o 4 1 2 272.92 312.81 28.17 o 5 1 2 1607.54 1668.67 46.28 o 6 1 2 228.07 867.16 213.73 o 7 1 2 14058.94 13714.51 411.35 o 8 1 2 5516.62 11320.27 2597.86 o 9 1 2 995.62 1003.91 95.60 o 10 1 2 6232.54 5734.15 186.46 o 11 1 2 76.60 279.17 101.58 o 12 1 2 248.20 182.69 116.74 o 13 1 2 1699.17 1561.39 170.32 o 14 1 2 225.48 470.78 215.34 o 0 2 2 4840.33 4809.38 161.98 o 1 2 2 136.70 156.83 32.84 o 2 2 2 264.10 244.63 27.46 o 3 2 2 406.55 421.58 31.41 o 4 2 2 340.88 421.45 37.00 o 5 2 2 31471.28 32196.85 783.91 o 6 2 2 180.28 223.95 34.52 o 7 2 2 26846.91 26169.69 747.53 o 8 2 2 5631.39 5350.12 285.38 o 9 2 2 19.46 252.89 98.75 o 10 2 2 7955.54 7689.81 311.48 o 11 2 2 4621.97 4371.20 291.85 o 12 2 2 1513.83 1258.58 156.43 o 13 2 2 662.22 824.06 161.85 o 14 2 2 1074.36 977.01 319.17 o 1 3 2 5013.58 4937.20 269.82 o 2 3 2 19216.13 20127.33 1095.03 o 3 3 2 5347.78 5579.73 172.84 o 4 3 2 1734.99 1767.30 111.73 o 5 3 2 4743.49 4899.98 151.49 o 6 3 2 673.55 699.80 66.03 o 7 3 2 625.88 643.64 75.16 o 8 3 2 15600.51 15292.03 685.32 o 9 3 2 727.77 724.53 109.84 o 10 3 2 4747.16 4082.43 194.91 o 11 3 2 981.02 932.92 194.50 o 12 3 2 2607.90 3191.72 429.37 o 13 3 2 0.85 352.53 262.65 o 0 4 2 19062.83 22586.14 1714.47 o 1 4 2 13874.89 16370.28 1119.76 o 2 4 2 22526.15 25803.73 1536.44 o 3 4 2 2434.15 2454.62 215.27 o 4 4 2 282.26 290.91 135.56 o 5 4 2 40822.24 48027.69 6624.90 o 6 4 2 1050.62 1143.82 134.01 o 7 4 2 66.87 150.71 122.24 o 8 4 2 1829.90 1139.63 337.31 o 2 0 3 14.21 177.94 62.63 o 4 0 3 4517.15 4775.73 121.73 o 6 0 3 21375.20 22216.77 571.96 o 8 0 3 12.29 271.86 171.85 o 10 0 3 2206.50 2304.43 344.71 o 12 0 3 11751.89 11349.75 622.34 o 0 1 3 2.37 147.01 56.75 o 1 1 3 3016.50 2989.76 73.26 o 2 1 3 5235.33 7193.95 779.74 o 3 1 3 19851.66 20730.48 366.18 o 4 1 3 7944.94 7950.64 189.41 o 5 1 3 104.59 130.79 45.51 o 6 1 3 190.87 243.60 53.45 o 7 1 3 4700.84 4686.35 168.79 o 8 1 3 506.88 556.03 143.51 o 9 1 3 11325.48 11347.62 464.77 o 10 1 3 368.53 346.58 195.27 o 11 1 3 248.93 382.15 236.93 o 1 2 3 13600.74 14155.68 345.26 o 2 2 3 12170.57 12804.49 287.46 o 3 2 3 2553.83 2403.67 96.33 o 4 2 3 6241.18 5931.42 151.08 o 5 2 3 4228.98 4007.24 113.17 o 6 2 3 16.94 145.62 73.05 o 7 2 3 4014.54 4267.64 183.94 o 8 2 3 56.00 230.72 141.17 o 9 2 3 2534.46 2067.16 245.67 o 10 2 3 15.64 490.40 200.21 o 11 2 3 3072.36 2561.65 255.32 o 12 2 3 773.33 1108.87 726.13 o 0 3 3 2.71 212.01 92.39 o 2 3 3 20241.16 23702.68 1572.95 o 3 3 3 1298.18 1255.75 89.95 o 4 3 3 14164.69 15847.31 337.25 o 5 3 3 12458.82 13588.19 401.42 o 6 3 3 3677.45 4191.05 434.26 o 7 3 3 15.52 275.38 177.01 o 8 3 3 3871.62 3225.70 445.92 o 10 3 3 516.83 186.26 318.70 o 11 3 3 203.46 631.53 319.63 o 12 3 3 1720.74 1765.95 702.32 o 1 4 3 6275.85 6899.12 204.23 o 2 4 3 869.89 897.26 122.03 o 3 4 3 185.20 346.15 92.59 o 4 4 3 2107.05 2122.22 119.59 o 5 4 3 4058.55 4564.00 223.91 o 6 4 3 6428.58 7598.87 370.78 o 7 4 3 4488.10 4895.69 292.12 o 11 4 3 4131.78 4752.82 872.01 o 0 5 3 756.89 686.46 228.73 o 1 5 3 7985.22 8751.33 582.26 o 2 5 3 964.52 896.01 171.27 o 3 5 3 3245.04 3067.19 811.33 o 4 5 3 1398.52 1126.00 187.54 o 5 5 3 2573.28 2570.72 246.85 o 6 5 3 379.25 379.04 349.29 o 2 0 4 447.70 704.56 196.36 o 4 0 4 15.87 240.43 111.38 o 6 0 4 1969.10 1892.33 172.12 o 8 0 4 2395.61 2339.46 545.56 o 10 0 4 4150.84 3519.83 720.87 o 1 1 4 46.47 323.37 84.83 o 2 1 4 373.10 545.75 99.47 o 3 1 4 7921.11 9085.99 227.58 o 4 1 4 30.42 271.47 99.13 o 5 1 4 608.39 660.24 95.53 o 6 1 4 128.27 288.57 114.00 o 7 1 4 4965.62 5254.19 229.18 o 8 1 4 2107.15 2514.76 404.69 o 9 1 4 378.99 214.67 341.91 o 0 2 4 1460.09 1690.71 258.64 o 1 2 4 34.88 280.21 106.37 o 2 2 4 60.08 349.82 113.90 o 3 2 4 184.18 435.09 107.56 o 4 2 4 54.31 3288.95 1131.90 o 5 2 4 10704.79 12708.09 427.42 o 6 2 4 55.85 286.17 133.81 o 7 2 4 9931.33 10624.54 329.22 o 8 2 4 2044.60 1907.32 316.82 o 9 2 4 41.90 136.19 496.69 o 1 3 4 1696.55 1783.22 139.32 o 2 3 4 5462.96 5931.97 359.87 o 3 3 4 1576.14 1185.59 182.29 o 4 3 4 653.43 665.69 228.23 o 5 3 4 1567.17 1910.09 198.92 o 6 3 4 203.10 385.85 156.82 o 7 3 4 201.44 374.79 187.84 o 8 3 4 5757.49 7314.78 752.23 o 9 3 4 335.88 754.19 521.76 o 0 4 4 5642.18 6236.85 616.65 o 1 4 4 3618.72 4626.98 293.80 o 2 4 4 8025.87 9704.12 367.07 o 3 4 4 962.58 692.42 252.72 o 4 4 4 98.17 689.65 413.29 o 5 4 4 13771.62 17426.42 671.82 o 6 4 4 334.59 252.79 333.00 o 7 4 4 9.70 397.18 265.65 o 8 4 4 727.77 871.56 761.56 o 1 5 4 89.40 280.92 172.33 o 2 5 4 6375.84 7941.22 477.21 o 3 5 4 5161.84 5618.49 372.27 o 4 5 4 4731.49 6058.73 483.16 o 2 0 5 15.94 417.40 273.45 o 4 0 5 1412.24 1527.88 469.92 o 0 1 5 10.57 477.85 248.30 o 1 1 5 741.54 775.16 177.51 o 2 1 5 1363.34 1173.78 259.40 o 3 1 5 5692.01 6878.99 641.50 o 4 1 5 2248.61 2628.22 535.76 o 1 2 5 3425.63 3385.71 527.44 o 2 2 5 3208.03 3190.31 686.39 o 3 2 5 536.42 660.68 618.00 o 4 2 5 1680.77 868.54 584.38 o