# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_alf2_xx2 _shelx_title ' alf2 in P 21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 508.16 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.6793 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.7100 _cell_length_b 13.8717 _cell_length_c 5.6939 _cell_angle_alpha 90.000 _cell_angle_beta 109.155 _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 1 0 0 21150.79 22226.20 1686.93 o 2 0 0 959.75 1140.19 182.21 o 3 0 0 180010.17 200418.28 5214.85 o 4 0 0 9726.48 10636.25 555.85 o 5 0 0 8138.76 9639.53 762.53 o 6 0 0 20386.17 24137.67 866.00 o 7 0 0 4666.38 5994.08 364.31 o 8 0 0 23068.56 28422.67 1796.43 o 9 0 0 993.29 1561.82 516.71 o 10 0 0 460.97 455.39 151.26 o 1 1 0 13506.77 14900.59 311.61 o 2 1 0 26394.55 32334.95 839.98 o 3 1 0 32276.73 39400.09 773.08 o 4 1 0 118.02 136.99 45.72 o 5 1 0 37527.84 47859.92 904.60 o 6 1 0 89508.78 112001.20 2138.37 o 7 1 0 239.80 268.67 61.15 o 8 1 0 13186.17 14923.02 487.96 o 9 1 0 41004.04 45252.96 1237.63 o 10 1 0 219.20 73.86 88.28 o 0 2 0 22265.24 22565.75 776.24 o 1 2 0 9319.55 9944.48 217.99 o 2 2 0 6985.08 7215.52 168.76 o 3 2 0 8907.41 9832.96 332.04 o 4 2 0 5603.29 6284.85 260.76 o 5 2 0 6.16 71.48 22.12 o 6 2 0 265.00 336.24 70.12 o 7 2 0 15.01 82.96 53.28 o 8 2 0 386.60 581.25 62.75 o 9 2 0 58.69 222.19 144.01 o 10 2 0 515.72 553.43 86.41 o 1 3 0 13253.76 13424.88 323.14 o 2 3 0 1955.71 1857.66 76.49 o 3 3 0 16840.95 19541.08 943.67 o 4 3 0 6987.82 7342.83 289.87 o 5 3 0 3279.50 3462.58 288.95 o 6 3 0 14162.19 17639.94 727.96 o 7 3 0 4108.41 4836.11 240.52 o 8 3 0 332.60 385.18 85.94 o 9 3 0 9531.91 9570.47 618.13 o 10 3 0 704.10 781.26 106.64 o 0 4 0 236715.09 186547.64 5196.47 o 1 4 0 1209.79 1414.45 95.48 o 2 4 0 178.89 268.38 26.40 o 3 4 0 144435.39 169187.61 3153.19 o 4 4 0 6574.38 6952.62 239.11 o 5 4 0 9250.62 10376.00 468.15 o 6 4 0 19380.99 22418.54 1032.81 o 7 4 0 3219.54 3456.31 258.69 o 8 4 0 19410.55 18916.28 752.85 o 9 4 0 545.29 684.54 127.44 o 10 4 0 1314.84 1023.02 125.65 o 1 5 0 10893.24 10758.45 262.64 o 2 5 0 81144.16 83880.43 1595.62 o 3 5 0 60955.04 70209.09 1801.78 o 4 5 0 177.98 144.70 52.77 o 5 5 0 33142.32 37462.82 1064.92 o 6 5 0 85459.28 102140.48 3970.35 o 7 5 0 434.45 647.98 153.91 o 8 5 0 12649.53 12341.66 616.59 o 9 5 0 48528.82 48992.66 1527.93 o 0 6 0 72612.10 68293.82 1838.53 o 1 6 0 24447.49 25965.80 588.28 o 2 6 0 22852.37 23132.82 755.03 o 3 6 0 50540.02 54381.76 1052.11 o 4 6 0 19462.46 22135.47 554.46 o 5 6 0 1409.45 1547.12 106.01 o 6 6 0 5108.18 4737.79 226.33 o 7 6 0 270.59 160.15 95.44 o 8 6 0 5006.06 4249.58 329.57 o 9 6 0 1872.52 2093.67 256.20 o 1 7 0 7904.85 8145.11 218.38 o 2 7 0 751.74 780.89 48.48 o 3 7 0 1491.54 1278.03 72.86 o 4 7 0 27401.91 28375.29 732.67 o 5 7 0 5744.42 5606.68 230.92 o 6 7 0 1729.17 1511.57 177.40 o 7 7 0 13592.31 13284.16 619.66 o 8 7 0 5346.64 5252.13 425.92 o 9 7 0 227.25 214.89 73.45 o 0 8 0 24638.19 25092.08 629.16 o 1 8 0 6200.26 5960.39 163.34 o 2 8 0 17466.72 17786.66 438.14 o 3 8 0 32684.69 30674.41 682.53 o 4 8 0 323.65 347.62 71.83 o 5 8 0 16987.74 17456.26 506.13 o 6 8 0 7655.85 7620.10 342.35 o 7 8 0 1856.56 1642.44 215.04 o 8 8 0 6401.09 5682.72 460.21 o 9 8 0 265.54 174.79 62.70 o 1 9 0 21469.29 21644.95 435.27 o 2 9 0 19663.39 20596.82 505.49 o 3 9 0 28168.63 28061.22 679.74 o 4 9 0 8312.69 7780.13 243.60 o 5 9 0 11205.77 11198.15 460.24 o 6 9 0 36835.03 37860.86 1037.20 o 7 9 0 1993.93 1836.84 221.71 o 8 9 0 1995.11 1467.25 212.43 o 9 9 0 24539.37 22431.46 898.06 o 0 10 0 78228.80 78107.45 1841.07 o 1 10 0 16400.23 16486.14 349.71 o 2 10 0 7590.86 7373.24 210.07 o 3 10 0 40341.05 37558.21 890.82 o 4 10 0 4276.29 3633.61 146.16 o 5 10 0 15.49 33.63 35.28 o 6 10 0 5839.89 5209.55 258.51 o 7 10 0 817.47 943.22 169.01 o 8 10 0 5195.13 4826.30 357.16 o 9 10 0 1490.91 662.91 244.16 o 1 11 0 1853.03 1839.63 88.75 o 2 11 0 1531.44 1606.13 83.43 o 3 11 0 7661.75 7137.15 428.29 o 4 11 0 18761.45 17520.99 517.82 o 5 11 0 14063.73 13205.73 437.10 o 6 11 0 11553.68 10854.04 544.52 o 7 11 0 19677.90 19567.69 738.20 o 8 11 0 11545.01 11374.43 720.74 o 0 12 0 235.52 305.78 58.62 o 1 12 0 28602.73 29413.78 637.53 o 2 12 0 35496.69 37688.75 744.18 o 3 12 0 383.18 404.22 50.91 o 4 12 0 4534.96 4300.27 200.77 o 5 12 0 11143.76 10659.35 508.95 o 6 12 0 1445.10 1213.28 171.84 o 7 12 0 720.36 605.96 109.80 o 8 12 0 1556.54 1652.64 147.19 o 1 13 0 13824.75 14669.72 362.73 o 2 13 0 1894.66 1955.20 95.90 o 3 13 0 2835.93 2709.06 125.68 o 4 13 0 22252.85 21211.53 646.91 o 5 13 0 22.11 50.48 36.92 o 6 13 0 4971.29 4415.48 226.49 o 7 13 0 16119.27 16733.75 1385.62 o 8 13 0 1080.51 1365.67 218.36 o 0 14 0 23646.83 23633.21 765.97 o 1 14 0 82.18 154.28 40.80 o 2 14 0 702.18 618.96 64.68 o 3 14 0 14209.44 13896.62 420.99 o 4 14 0 283.48 419.97 70.99 o 5 14 0 2155.19 2049.47 142.14 o 6 14 0 2332.77 2252.50 154.90 o 7 14 0 525.00 713.49 81.33 o 1 15 0 448.99 421.42 79.49 o 2 15 0 1954.69 1973.10 161.32 o 3 15 0 2949.26 2906.13 586.06 o 4 15 0 3345.54 3039.70 276.64 o 5 15 0 5959.96 5220.41 230.65 o 6 15 0 6016.05 5993.36 268.95 o 7 15 0 6036.55 5595.96 328.88 o 0 16 0 1106.73 1080.42 200.85 o 1 16 0 20562.20 23895.53 776.54 o 2 16 0 18522.13 21205.95 677.78 o 3 16 0 877.20 1005.96 212.13 o 4 16 0 5417.33 5243.84 226.51 o 5 16 0 5935.63 5915.49 256.85 o 6 16 0 100.91 56.87 55.36 o 1 17 0 8132.62 9354.96 668.74 o 2 17 0 67.70 150.77 58.10 o 3 17 0 86.57 122.34 47.70 o 4 17 0 21375.87 23636.61 848.57 o 5 17 0 3286.05 3252.48 209.82 o 0 18 0 1584.40 1802.31 221.92 o 1 18 0 5538.61 6437.31 465.92 o 2 18 0 7522.19 8941.24 969.58 o 3 18 0 1670.23 1811.64 217.35 o 4 18 0 560.80 660.96 71.51 o 1 19 0 105.15 212.78 83.00 o 2 19 0 370.52 497.80 161.87 o 3 19 0 238.28 286.21 63.39 o -10 1 1 8316.55 8278.63 373.93 o -9 1 1 360.13 368.23 78.64 o -8 1 1 14504.60 15907.51 639.87 o -7 1 1 12020.91 13799.77 599.99 o -6 1 1 4392.23 4971.18 262.22 o -5 1 1 199.21 235.30 55.82 o -4 1 1 11078.96 13835.54 583.80 o -3 1 1 8669.17 9541.33 326.76 o -2 1 1 35293.02 36377.21 1472.66 o -1 1 1 4838.80 5064.60 95.03 o 0 1 1 16982.73 17066.57 291.07 o 1 1 1 104391.80 101030.92 1720.79 o 2 1 1 927.17 913.75 75.15 o 3 1 1 9006.01 9594.87 305.30 o 4 1 1 64777.21 79141.11 1533.23 o 5 1 1 777.04 905.64 100.31 o 6 1 1 1265.09 1353.15 124.81 o 7 1 1 19159.56 21181.98 545.63 o 8 1 1 65.48 89.48 39.35 o 9 1 1 2971.22 3499.61 159.59 o 10 1 1 1547.73 1534.01 183.19 o -10 2 1 3842.95 4372.70 248.05 o -9 2 1 1704.90 1729.67 186.99 o -8 2 1 60175.00 68955.84 1840.98 o -7 2 1 292.65 306.64 103.83 o -6 2 1 1272.03 1301.13 123.70 o -5 2 1 206616.00 243565.27 8863.18 o -4 2 1 16580.49 19634.77 894.26 o -3 2 1 1680.87 1860.87 127.17 o -2 2 1 258225.41 225915.72 5406.87 o -1 2 1 20032.49 20767.78 371.73 o 0 2 1 4751.76 4559.17 93.83 o 1 2 1 64569.63 65271.12 1125.44 o 2 2 1 23874.07 25887.94 547.20 o 3 2 1 59572.77 64923.10 2088.47 o 4 2 1 1863.97 1882.82 111.90 o 5 2 1 4661.12 4903.99 208.86 o 6 2 1 47780.14 56522.46 1166.48 o 7 2 1 29550.72 34886.09 800.06 o 8 2 1 734.07 679.74 174.99 o 9 2 1 25507.43 27943.81 1236.83 o -10 3 1 19251.06 18656.87 783.47 o -9 3 1 9.25 215.67 63.17 o -8 3 1 25352.76 27973.82 940.37 o -7 3 1 28091.27 33747.16 2164.05 o -6 3 1 2571.81 2542.71 147.55 o -5 3 1 783.06 1099.13 102.67 o -4 3 1 26006.13 28543.45 924.81 o -3 3 1 40592.87 42199.26 922.08 o -2 3 1 57962.26 58519.18 1211.25 o -1 3 1 294.57 253.59 18.48 o 0 3 1 42658.30 41825.80 738.04 o 1 3 1 228882.22 205628.91 3434.36 o 2 3 1 8426.98 9473.65 450.47 o 3 3 1 30614.55 31789.86 1132.23 o 4 3 1 143332.02 152936.05 2651.76 o 5 3 1 2532.20 2622.20 172.45 o 6 3 1 3227.08 3680.39 189.97 o 7 3 1 36284.45 40929.64 906.35 o 8 3 1 673.59 642.21 92.10 o 9 3 1 2288.31 2341.98 219.77 o -10 4 1 196.94 377.05 176.28 o -9 4 1 2125.23 2225.89 367.48 o -8 4 1 11725.90 12076.88 525.31 o -7 4 1 9389.30 10310.17 408.83 o -6 4 1 10424.36 11743.45 529.55 o -5 4 1 33176.72 37211.23 855.20 o -4 4 1 22662.96 23385.97 600.27 o -3 4 1 11896.72 12976.39 335.59 o -2 4 1 31469.15 30889.71 596.83 o -1 4 1 15838.42 15701.97 318.48 o 0 4 1 4110.12 3784.93 96.64 o 1 4 1 7832.66 7372.53 182.58 o 2 4 1 2361.54 2426.36 174.36 o 3 4 1 2181.03 1951.24 229.13 o 4 4 1 47.98 93.69 38.71 o 5 4 1 1143.90 1166.23 126.08 o 6 4 1 9758.38 10618.59 352.89 o 7 4 1 15176.45 15891.12 630.94 o 8 4 1 4845.94 4937.32 327.47 o 9 4 1 7963.21 8192.74 425.53 o -10 5 1 10.21 163.88 52.91 o -9 5 1 7537.80 6906.98 422.45 o -8 5 1 238.62 178.49 92.93 o -7 5 1 1191.47 1121.03 118.93 o -6 5 1 6459.14 5778.44 270.28 o -5 5 1 662.73 864.60 121.62 o -4 5 1 2252.39 2226.30 116.08 o -3 5 1 96.55 102.59 33.51 o -2 5 1 3205.81 3151.21 97.92 o -1 5 1 20235.94 20005.39 404.79 o 0 5 1 1293.77 1241.29 49.44 o 1 5 1 323.76 372.31 55.17 o 2 5 1 26524.46 25788.24 646.88 o 3 5 1 3608.57 3458.23 348.46 o 4 5 1 3950.60 3820.38 158.49 o 5 5 1 4934.29 5449.53 265.86 o 6 5 1 3602.24 3440.48 273.40 o 7 5 1 2877.14 3043.20 231.92 o 8 5 1 538.37 466.40 114.11 o 9 5 1 1533.31 1523.78 188.88 o -10 6 1 4433.61 3914.58 263.08 o -9 6 1 36.74 259.66 87.20 o -8 6 1 28894.56 28621.30 1561.32 o -7 6 1 1954.62 1882.78 175.93 o -6 6 1 420.12 580.00 81.52 o -5 6 1 62801.48 59931.36 2760.20 o -4 6 1 287.02 420.38 52.41 o -3 6 1 11270.75 11548.83 282.22 o -2 6 1 97738.88 101531.40 1641.41 o -1 6 1 11188.25 11696.49 245.67 o 0 6 1 29079.67 27758.43 558.20 o 1 6 1 25551.35 25719.12 536.56 o 2 6 1 6623.82 5963.59 180.09 o 3 6 1 20771.19 20450.22 472.93 o 4 6 1 58.34 108.44 31.70 o 5 6 1 8505.26 8103.40 413.82 o 6 6 1 16170.67 16102.95 615.56 o 7 6 1 8898.62 9444.72 426.96 o 8 6 1 5643.77 6011.31 487.98 o 9 6 1 6882.52 6861.83 389.08 o -10 7 1 12408.34 11189.87 795.13 o -9 7 1 1135.59 1280.74 181.68 o -8 7 1 17152.27 17100.86 741.53 o -7 7 1 26416.55 25124.27 1466.26 o -6 7 1 4390.32 4492.43 244.45 o -5 7 1 399.04 483.74 76.41 o -4 7 1 17813.71 19028.50 589.72 o -3 7 1 23288.63 22684.96 506.98 o -2 7 1 41027.01 42358.97 732.91 o -1 7 1 3008.60 2815.85 75.83 o 0 7 1 32722.42 31946.99 603.89 o 1 7 1 118716.81 118686.93 2335.04 o 2 7 1 53.14 92.30 34.85 o 3 7 1 14064.03 13519.52 439.81 o 4 7 1 109612.45 112675.23 2305.46 o 5 7 1 96.38 150.36 40.10 o 6 7 1 162.95 203.49 74.18 o 7 7 1 34150.92 34881.74 1245.28 o 8 7 1 250.84 275.35 91.61 o 9 7 1 2284.81 2272.61 296.08 o -10 8 1 11.79 102.93 97.72 o -9 8 1 2923.72 2542.71 282.60 o -8 8 1 19563.64 18090.31 754.15 o -7 8 1 5970.71 5609.98 289.90 o -6 8 1 11317.09 10266.10 384.30 o -5 8 1 62183.48 61181.34 1484.69 o -4 8 1 21994.76 21465.77 659.89 o -3 8 1 13763.35 14020.42 564.79 o -2 8 1 64010.93 68393.61 1155.27 o -1 8 1 25486.98 24984.35 545.81 o 0 8 1 2951.02 2999.28 95.91 o 1 8 1 13348.79 12549.63 296.68 o 2 8 1 5890.09 5618.30 174.65 o 3 8 1 4549.69 4423.41 168.07 o 4 8 1 3490.78 3342.65 239.80 o 5 8 1 1360.64 1346.77 132.96 o 6 8 1 17632.93 17517.85 634.85 o 7 8 1 15265.27 15596.97 728.45 o 8 8 1 3330.36 3730.76 333.28 o -9 9 1 14147.65 12761.88 615.09 o -8 9 1 4924.28 4208.47 316.49 o -7 9 1 2184.66 2149.50 174.25 o -6 9 1 5830.66 5182.95 244.00 o -5 9 1 43.50 85.34 35.05 o -4 9 1 2813.09 2462.79 251.11 o -3 9 1 507.85 601.92 82.00 o -2 9 1 2712.43 2990.72 87.30 o -1 9 1 26140.44 24718.38 475.31 o 0 9 1 18886.96 17998.59 398.25 o 1 9 1 9473.29 9285.87 236.35 o 2 9 1 28500.76 28207.44 634.14 o 3 9 1 23094.09 21292.83 623.20 o 4 9 1 7625.38 6834.42 244.60 o 5 9 1 20615.86 21225.28 905.28 o 6 9 1 12726.22 14292.16 663.65 o 7 9 1 923.03 1045.74 172.74 o 8 9 1 1996.52 1754.39 319.82 o -9 10 1 1840.03 1791.24 251.15 o -8 10 1 4914.64 4534.90 291.22 o -7 10 1 10408.91 9387.24 382.95 o -6 10 1 10777.09 10105.97 374.10 o -5 10 1 5880.32 5693.47 319.31 o -4 10 1 11187.49 11133.48 437.92 o -3 10 1 34740.08 37508.45 1486.12 o -2 10 1 3128.53 3258.36 137.44 o -1 10 1 4542.93 4217.81 168.02 o 0 10 1 33009.04 31796.67 664.71 o 1 10 1 4489.54 4407.54 140.14 o 2 10 1 1850.18 1806.43 89.02 o 3 10 1 5103.59 4637.79 174.36 o 4 10 1 1447.34 1359.78 130.02 o 5 10 1 15518.23 15058.11 457.35 o 6 10 1 957.57 1106.72 174.15 o 7 10 1 92.75 102.89 72.74 o 8 10 1 15774.94 15291.65 724.13 o -8 11 1 3849.35 3512.64 240.50 o -7 11 1 4967.62 4304.55 248.10 o -6 11 1 10699.99 9620.74 358.26 o -5 11 1 3.80 43.83 29.77 o -4 11 1 14853.94 14803.40 429.17 o -3 11 1 2985.02 2892.47 150.49 o -2 11 1 11262.69 11978.30 296.41 o -1 11 1 20805.42 21972.97 486.38 o 0 11 1 4245.58 4129.80 119.13 o 1 11 1 37459.94 36349.12 764.78 o 2 11 1 13632.63 13422.07 349.88 o 3 11 1 59.63 133.85 44.22 o 4 11 1 25849.38 24062.86 606.94 o 5 11 1 4100.49 3920.63 218.21 o 6 11 1 2072.18 2228.46 236.39 o 7 11 1 12187.10 12415.01 618.95 o 8 11 1 303.66 206.97 103.65 o -8 12 1 12429.54 12847.80 715.22 o -7 12 1 225.54 188.54 38.14 o -6 12 1 1673.04 1543.44 158.13 o -5 12 1 34960.65 33825.77 838.80 o -4 12 1 4782.11 4583.39 351.41 o -3 12 1 943.12 976.59 71.31 o -2 12 1 29007.48 32280.25 1171.06 o -1 12 1 4900.66 5198.14 191.73 o 0 12 1 601.23 578.98 50.51 o 1 12 1 7708.85 7439.73 211.59 o 2 12 1 3075.71 3059.98 220.71 o 3 12 1 3890.86 3546.69 149.33 o 4 12 1 798.20 666.27 70.73 o 5 12 1 475.29 340.21 56.98 o 6 12 1 9355.49 9321.20 518.04 o 7 12 1 6021.04 6209.92 374.90 o -8 13 1 3914.82 3781.19 264.92 o -7 13 1 3179.01 3032.70 224.83 o -6 13 1 1682.59 1564.86 135.53 o -5 13 1 222.34 332.20 73.10 o -4 13 1 357.49 421.90 65.59 o -3 13 1 781.61 762.56 71.48 o -2 13 1 4109.90 4191.87 347.92 o -1 13 1 9248.27 9520.75 257.49 o 0 13 1 13013.98 13158.28 404.34 o 1 13 1 13089.83 13071.64 381.80 o 2 13 1 20681.48 20521.86 539.41 o 3 13 1 17505.26 17951.64 469.31 o 4 13 1 12352.09 11069.48 687.31 o 5 13 1 11278.94 10919.65 412.20 o 6 13 1 4554.22 4481.83 279.80 o 7 13 1 2407.69 2778.61 333.68 o -7 14 1 14091.53 14265.58 748.86 o -6 14 1 20806.39 22046.16 721.83 o -5 14 1 423.13 506.61 82.20 o -4 14 1 19204.02 21368.67 978.71 o -3 14 1 30166.90 33426.20 1830.46 o -2 14 1 854.92 875.56 98.94 o -1 14 1 9977.69 10195.86 277.75 o 0 14 1 15337.69 16169.08 513.10 o 1 14 1 38.47 57.13 19.93 o 2 14 1 332.51 356.50 99.53 o 3 14 1 3068.83 2963.61 134.47 o 4 14 1 743.85 691.44 93.24 o 5 14 1 10429.80 9889.16 492.32 o 6 14 1 638.64 609.36 140.31 o 7 14 1 2519.70 3088.61 311.43 o -7 15 1 245.00 224.78 126.87 o -6 15 1 8900.22 8975.36 455.92 o -5 15 1 303.24 361.95 129.50 o -4 15 1 6690.69 7286.44 363.89 o -3 15 1 1303.21 1374.28 360.20 o -2 15 1 1469.53 1411.40 137.24 o -1 15 1 26673.21 29078.97 942.08 o 0 15 1 3228.28 3254.37 130.09 o 1 15 1 1305.32 1215.16 120.56 o 2 15 1 30470.06 32285.26 745.07 o 3 15 1 8080.85 8361.54 342.50 o 4 15 1 1981.92 1816.74 158.39 o 5 15 1 10342.04 9661.50 376.25 o 6 15 1 5015.56 4417.52 291.47 o -6 16 1 2251.71 2238.56 190.53 o -5 16 1 4201.09 4196.63 266.26 o -4 16 1 1151.61 1380.56 184.63 o -3 16 1 4039.68 4949.73 275.60 o -2 16 1 6573.59 6927.10 680.07 o -1 16 1 36.00 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