# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_alf2__xx1 _shelx_title ' alf2 in P 21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 492.49 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7697 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 7.7196 _cell_length_b 13.8856 _cell_length_c 5.6980 _cell_angle_alpha 90.000 _cell_angle_beta 109.174 _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 18622.57 6637.75 512.54 o 2 0 0 661.92 611.14 66.14 o 3 0 0 166943.50 183529.19 11582.83 o 4 0 0 8583.27 9963.71 778.87 o 5 0 0 7502.48 10032.03 555.00 o 6 0 0 16449.52 25423.31 1232.11 o 7 0 0 3706.67 5597.21 385.03 o 8 0 0 19330.66 32744.83 1897.81 o 9 0 0 728.71 988.71 268.13 o 1 1 0 12423.64 13164.59 503.58 o 2 1 0 23676.23 17475.58 1039.74 o 3 1 0 29068.96 20982.79 3051.52 o 4 1 0 43.27 45.24 25.91 o 5 1 0 31778.79 46074.72 1625.67 o 6 1 0 77223.45 119725.55 4064.41 o 7 1 0 222.22 365.92 96.33 o 8 1 0 10612.09 16496.94 759.47 o 9 1 0 31717.76 52224.95 2038.20 o 0 2 0 20407.21 21406.34 905.01 o 1 2 0 8859.77 9390.63 292.30 o 2 2 0 6594.81 5803.18 303.65 o 3 2 0 7819.56 6963.32 437.00 o 4 2 0 4736.41 3945.56 214.22 o 5 2 0 5.63 0.26 37.50 o 6 2 0 194.87 258.24 66.54 o 7 2 0 30.14 -8.04 65.99 o 8 2 0 304.21 431.41 108.74 o 9 2 0 59.51 17.00 109.27 o 1 3 0 12083.68 11482.35 392.37 o 2 3 0 1620.51 1631.23 82.25 o 3 3 0 15756.03 16778.49 504.19 o 4 3 0 5844.45 5236.42 264.59 o 5 3 0 2587.24 2806.65 286.56 o 6 3 0 11668.99 14617.36 2220.92 o 7 3 0 2929.05 4487.68 401.91 o 8 3 0 296.32 217.22 97.38 o 9 3 0 7444.49 10895.60 567.05 o 0 4 0 221087.81 176984.88 7353.52 o 1 4 0 1111.87 1069.67 46.55 o 2 4 0 166.53 225.20 25.50 o 3 4 0 131270.84 133647.00 3876.50 o 4 4 0 5678.05 5394.62 313.29 o 5 4 0 8291.01 8075.29 574.77 o 6 4 0 16007.12 18473.71 3289.75 o 7 4 0 2575.17 2878.12 359.73 o 8 4 0 15549.77 21407.51 1262.78 o 9 4 0 494.98 543.72 154.31 o 1 5 0 9547.57 9772.08 338.41 o 2 5 0 75569.61 80995.51 2643.75 o 3 5 0 54551.36 48570.25 3429.35 o 4 5 0 140.04 135.72 27.02 o 5 5 0 28737.72 27692.09 1095.57 o 6 5 0 74603.60 75703.70 14254.82 o 7 5 0 312.27 312.61 91.97 o 8 5 0 9420.53 9543.00 585.80 o 9 5 0 37100.47 48732.24 1974.71 o 0 6 0 67042.43 67333.63 3010.77 o 1 6 0 21940.71 21944.31 666.00 o 2 6 0 20272.73 13043.93 3749.13 o 3 6 0 45476.33 34365.87 5180.02 o 4 6 0 16925.21 17890.04 685.98 o 5 6 0 1394.17 1244.66 126.36 o 6 6 0 3931.81 4236.40 530.14 o 7 6 0 218.23 173.44 67.41 o 8 6 0 3953.66 3515.50 385.08 o 1 7 0 7050.41 6968.48 227.02 o 2 7 0 693.43 633.86 55.38 o 3 7 0 1351.36 1229.32 97.66 o 4 7 0 23621.88 23074.57 872.35 o 5 7 0 4857.21 5128.53 239.44 o 6 7 0 1534.91 1598.33 206.21 o 7 7 0 10445.03 11383.97 2180.03 o 8 7 0 4283.46 3315.11 418.31 o 0 8 0 22061.79 20530.63 881.86 o 1 8 0 5560.50 5034.13 183.19 o 2 8 0 15501.63 15750.90 514.94 o 3 8 0 29091.47 30064.45 1032.48 o 4 8 0 263.41 288.47 51.17 o 5 8 0 14509.53 14302.50 636.96 o 6 8 0 6587.71 6483.96 444.67 o 7 8 0 1475.73 1507.55 182.64 o 8 8 0 4606.21 4955.79 1304.58 o 1 9 0 19299.53 19243.91 651.23 o 2 9 0 17822.88 17982.67 584.56 o 3 9 0 25712.37 27466.60 1286.34 o 4 9 0 6991.71 6103.59 410.09 o 5 9 0 9638.40 8869.77 461.26 o 6 9 0 31596.78 31562.05 1267.61 o 7 9 0 1710.70 1738.74 317.37 o 8 9 0 1356.53 2071.66 574.87 o 0 10 0 72205.63 68375.74 3561.55 o 1 10 0 14296.94 11872.88 1411.86 o 2 10 0 6614.95 6532.14 357.98 o 3 10 0 35096.57 37171.63 2970.76 o 4 10 0 3591.93 3254.76 689.89 o 5 10 0 26.52 8.57 42.92 o 6 10 0 4550.44 4388.68 352.33 o 7 10 0 542.42 748.43 192.31 o 1 11 0 1639.11 1501.83 133.24 o 2 11 0 1407.86 1380.10 109.20 o 3 11 0 6822.06 7241.79 750.31 o 4 11 0 15789.99 13373.80 1177.25 o 5 11 0 11830.48 10653.72 702.97 o 6 11 0 9564.06 9072.09 425.78 o 7 11 0 15599.92 16360.12 707.05 o 0 12 0 212.13 145.36 58.98 o 1 12 0 24601.99 24714.37 949.97 o 2 12 0 30529.51 32316.63 1164.29 o 3 12 0 333.85 258.59 55.96 o 4 12 0 3766.85 3214.04 293.97 o 5 12 0 9064.05 8258.13 3101.01 o 6 12 0 1174.03 1119.80 322.97 o 7 12 0 507.07 600.51 141.89 o 1 13 0 12117.65 11797.09 603.76 o 2 13 0 1617.09 1639.93 115.54 o 3 13 0 2612.41 2638.06 429.67 o 4 13 0 18624.44 17084.22 2092.32 o 5 13 0 11.86 16.22 57.72 o 6 13 0 4065.18 3946.73 309.19 o 0 14 0 20764.76 19691.14 1094.81 o 1 14 0 71.91 88.41 42.41 o 2 14 0 499.82 614.52 144.90 o 3 14 0 12169.47 12293.96 1309.51 o 4 14 0 243.09 277.95 76.99 o 5 14 0 1917.84 1875.10 782.52 o 1 15 0 317.41 230.44 56.74 o 2 15 0 1754.82 1767.37 224.99 o 3 15 0 2553.04 2900.99 606.12 o 4 15 0 2761.38 2618.24 1996.63 o 5 15 0 4791.24 4951.95 3666.05 o 0 16 0 1003.42 929.32 175.11 o 1 16 0 16977.98 17687.86 836.32 o 2 16 0 15608.99 17185.93 781.84 o 3 16 0 744.34 698.99 179.11 o 4 16 0 4191.97 4721.00 821.45 o 1 17 0 6814.59 6726.92 631.44 o 2 17 0 62.91 104.84 51.49 o 3 17 0 72.38 119.68 188.61 o 0 18 0 1275.82 1474.22 185.52 o -9 1 1 159.77 214.16 119.37 o -8 1 1 11252.07 13516.40 1478.51 o -7 1 1 9223.33 11387.38 1521.26 o -6 1 1 3320.52 3316.30 534.21 o -5 1 1 181.19 209.27 48.21 o -4 1 1 9240.74 9584.87 318.09 o -3 1 1 7257.17 6877.58 207.97 o -2 1 1 31525.13 32053.35 853.74 o -1 1 1 4543.23 4666.40 141.24 o 0 1 1 15668.98 17587.06 469.82 o 1 1 1 98468.89 108972.10 2861.67 o 2 1 1 772.19 615.09 67.82 o 3 1 1 8075.47 5749.09 975.92 o 4 1 1 60680.40 76121.12 2344.04 o 5 1 1 830.01 1018.79 81.62 o 6 1 1 1212.40 1423.21 148.63 o 7 1 1 16126.33 25192.51 1042.19 o 8 1 1 43.95 178.33 108.47 o -9 2 1 1240.85 1600.49 182.75 o -8 2 1 45108.86 64825.88 2970.16 o -7 2 1 181.11 153.75 71.70 o -6 2 1 857.35 866.41 90.67 o -5 2 1 179606.30 167085.88 11207.91 o -4 2 1 13818.20 13883.23 515.00 o -3 2 1 1647.64 1676.39 76.69 o -2 2 1 239276.44 213561.30 5589.64 o -1 2 1 17847.23 19863.43 565.22 o 0 2 1 4300.10 4884.17 144.58 o 1 2 1 60522.31 69182.64 2124.39 o 2 2 1 21896.05 22821.71 920.03 o 3 2 1 57425.32 65131.57 3764.03 o 4 2 1 1809.98 1839.24 170.25 o 5 2 1 4289.92 4914.80 219.46 o 6 2 1 42704.26 59161.88 1852.67 o 7 2 1 26439.68 39192.50 1407.07 o 8 2 1 622.03 631.35 140.65 o -9 3 1 25.22 -33.63 71.56 o -8 3 1 19442.47 26787.93 1577.75 o -7 3 1 22153.22 27183.35 1841.08 o -6 3 1 1905.01 1759.92 130.49 o -5 3 1 781.67 867.22 88.35 o -4 3 1 23212.95 21927.23 744.95 o -3 3 1 36252.69 36124.65 1102.58 o -2 3 1 52446.31 53066.88 1405.41 o -1 3 1 264.96 265.77 17.14 o 0 3 1 38660.51 43544.62 1221.58 o 1 3 1 216047.80 220392.52 6723.29 o 2 3 1 8186.79 9683.61 351.69 o 3 3 1 27783.07 30396.47 963.15 o 4 3 1 134530.67 143625.05 7114.83 o 5 3 1 2090.82 2229.44 157.94 o 6 3 1 2962.12 3607.60 261.86 o 7 3 1 30966.69 46152.16 2012.15 o 8 3 1 538.46 684.01 138.25 o -9 4 1 1493.08 1870.44 196.01 o -8 4 1 8361.92 10608.22 1460.40 o -7 4 1 8092.73 8420.20 786.00 o -6 4 1 8463.16 8022.45 482.78 o -5 4 1 27928.14 24150.85 1751.83 o -4 4 1 19291.12 19336.09 638.77 o -3 4 1 10550.36 10616.69 318.10 o -2 4 1 27767.93 28600.31 768.06 o -1 4 1 14128.68 14835.01 407.27 o 0 4 1 3772.18 3834.95 129.84 o 1 4 1 7412.30 7264.34 231.90 o 2 4 1 2285.44 2183.52 176.91 o 3 4 1 1796.33 1963.04 192.39 o 4 4 1 44.18 54.45 36.48 o 5 4 1 1067.18 1058.13 113.74 o 6 4 1 8801.23 10471.71 728.05 o 7 4 1 13572.31 18931.14 1326.94 o 8 4 1 4296.24 5609.95 359.71 o -9 5 1 5159.36 7073.74 580.17 o -8 5 1 189.08 102.26 78.58 o -7 5 1 858.59 809.69 143.98 o -6 5 1 4938.93 4582.43 351.81 o -5 5 1 581.06 518.07 63.15 o -4 5 1 1515.89 1478.59 92.33 o -3 5 1 77.38 56.18 18.14 o -2 5 1 2775.38 2613.91 101.54 o -1 5 1 18288.91 18031.12 493.39 o 0 5 1 1294.11 1347.37 60.76 o 1 5 1 267.14 259.14 23.70 o 2 5 1 24491.56 25540.92 872.86 o 3 5 1 3301.97 3207.41 338.88 o 4 5 1 3605.25 3161.78 315.28 o 5 5 1 4003.48 4003.73 223.52 o 6 5 1 3252.94 3280.67 259.93 o 7 5 1 2487.38 3425.09 359.93 o 8 5 1 486.08 557.71 120.23 o -9 6 1 19.70 7.39 71.39 o -8 6 1 21659.08 16035.18 1054.97 o -7 6 1 1642.01 1793.21 192.48 o -6 6 1 298.87 343.52 73.73 o -5 6 1 53179.16 51840.48 3051.07 o -4 6 1 233.84 218.26 27.96 o -3 6 1 9994.45 9922.36 314.74 o -2 6 1 88907.05 84316.39 2338.12 o -1 6 1 10267.29 10509.02 298.54 o 0 6 1 26818.29 28639.17 839.67 o 1 6 1 24055.76 25686.95 704.10 o 2 6 1 6246.63 5860.72 265.72 o 3 6 1 19025.95 16139.57 1502.24 o 4 6 1 77.17 43.07 35.96 o 5 6 1 7435.48 6501.97 601.58 o 6 6 1 14344.78 12780.52 657.40 o 7 6 1 8340.38 8229.67 797.80 o 8 6 1 4701.13 5959.86 633.93 o -9 7 1 714.16 835.71 182.15 o -8 7 1 13115.49 10759.01 972.30 o -7 7 1 20421.31 23001.19 2226.29 o -6 7 1 3470.95 3317.26 204.09 o -5 7 1 472.19 437.70 100.11 o -4 7 1 16072.79 16061.28 523.04 o -3 7 1 20763.13 20895.00 629.29 o -2 7 1 36629.41 34101.39 1224.50 o -1 7 1 2640.66 2489.29 88.41 o 0 7 1 30155.68 31077.64 1001.52 o 1 7 1 111679.16 110789.55 3146.11 o 2 7 1 39.57 89.07 29.20 o 3 7 1 12683.11 11662.95 959.09 o 4 7 1 99856.20 91943.20 4909.61 o 5 7 1 67.86 144.26 57.68 o 6 7 1 148.34 92.51 59.94 o 7 7 1 29796.77 31233.38 2135.43 o 8 7 1 165.37 236.00 99.68 o -8 8 1 14247.91 12921.57 699.37 o -7 8 1 4619.05 4670.92 422.78 o -6 8 1 8857.72 8281.09 472.75 o -5 8 1 51810.07 48664.77 2599.84 o -4 8 1 18501.82 19089.39 674.87 o -3 8 1 12278.55 12653.37 432.12 o -2 8 1 57029.56 53942.46 1638.17 o -1 8 1 22915.63 22963.42 789.89 o 0 8 1 2883.51 2782.86 115.49 o 1 8 1 12225.37 12082.14 401.41 o 2 8 1 5442.54 5685.21 317.88 o 3 8 1 4134.52 3739.03 379.67 o 4 8 1 3455.05 2933.58 520.09 o 5 8 1 1225.62 1118.86 162.36 o 6 8 1 15429.73 13832.28 776.21 o 7 8 1 13594.17 13460.72 1076.36 o -8 9 1 3683.59 3612.64 399.73 o -7 9 1 1832.59 1974.62 260.34 o -6 9 1 4576.45 4451.92 235.97 o -5 9 1 36.41 33.66 38.68 o -4 9 1 2362.59 1996.54 251.86 o -3 9 1 481.74 466.82 43.62 o -2 9 1 2546.76 2200.83 118.07 o -1 9 1 22409.41 21483.21 753.06 o 0 9 1 16561.09 16319.69 688.38 o 1 9 1 8637.24 9155.67 319.04 o 2 9 1 25509.09 25982.65 899.25 o 3 9 1 20726.96 16642.77 3068.53 o 4 9 1 7111.51 4255.17 1014.93 o 5 9 1 18107.39 14216.68 1475.36 o 6 9 1 11027.43 10941.63 741.53 o 7 9 1 728.54 725.10 231.57 o -8 10 1 3603.84 3023.42 550.21 o -7 10 1 7876.51 7728.61 579.85 o -6 10 1 7709.25 7854.78 469.04 o -5 10 1 4715.04 4640.09 328.27 o -4 10 1 9543.97 10097.21 425.41 o -3 10 1 29867.12 33047.61 1608.86 o -2 10 1 2774.82 2706.24 118.46 o -1 10 1 3888.06 3793.02 149.93 o 0 10 1 29763.52 29286.51 924.24 o 1 10 1 4000.78 3997.08 164.83 o 2 10 1 1757.96 1611.62 133.77 o 3 10 1 4306.12 4246.14 365.04 o 4 10 1 1214.12 786.29 138.08 o 5 10 1 13137.35 10685.19 1472.23 o 6 10 1 735.29 642.42 157.13 o 7 10 1 123.34 156.74 73.15 o -7 11 1 3869.56 4081.01 277.70 o -6 11 1 8172.09 8061.37 692.31 o -5 11 1 2.45 12.85 42.53 o -4 11 1 12649.91 12905.68 560.43 o -3 11 1 2630.38 2715.75 171.49 o -2 11 1 10003.94 9770.81 354.99 o -1 11 1 18182.49 18128.49 622.53 o 0 11 1 3800.28 3586.82 172.59 o 1 11 1 33872.68 33292.47 1377.46 o 2 11 1 12415.60 10917.00 901.77 o 3 11 1 35.26 16.14 32.29 o 4 11 1 23625.60 20711.06 1288.60 o 5 11 1 3538.79 3196.97 634.79 o 6 11 1 1878.10 1908.69 382.50 o -7 12 1 152.38 187.80 87.93 o -6 12 1 1227.05 1345.64 438.03 o -5 12 1 28196.44 24168.26 3057.22 o -4 12 1 3950.00 4104.83 717.43 o -3 12 1 871.02 912.73 88.62 o -2 12 1 25983.17 26906.15 1033.65 o -1 12 1 4357.94 3890.55 237.24 o 0 12 1 483.09 423.78 48.61 o 1 12 1 6702.60 6499.83 260.49 o 2 12 1 2763.44 2524.92 183.29 o 3 12 1 3768.18 2713.85 453.13 o 4 12 1 781.81 540.33 81.15 o 5 12 1 380.03 369.43 98.61 o 6 12 1 7860.82 6925.70 593.59 o -6 13 1 1322.77 1384.58 562.81 o -5 13 1 196.72 210.29 73.59 o -4 13 1 289.86 236.46 72.49 o -3 13 1 648.19 797.00 85.64 o -2 13 1 3416.15 3273.60 292.45 o -1 13 1 7956.39 6948.81 355.98 o 0 13 1 11258.12 10691.64 419.52 o 1 13 1 11856.72 11932.18 499.24 o 2 13 1 17916.46 19088.91 904.99 o 3 13 1 15233.26 15078.74 1135.70 o 4 13 1 10977.71 10757.02 1621.71 o 5 13 1 9741.74 8311.79 975.57 o -6 14 1 15480.15 13801.54 2602.55 o -5 14 1 395.51 490.48 156.61 o -4 14 1 15530.23 17001.09 1230.85 o -3 14 1 24476.96 27051.31 1617.59 o -2 14 1 747.57 796.41 142.87 o -1 14 1 8413.81 8593.06 371.30 o 0 14 1 13374.06 12577.17 519.30 o 1 14 1 33.46 4.84 38.01 o 2 14 1 282.04 221.18 68.27 o 3 14 1 2609.81 2406.63 243.49 o 4 14 1 649.11 723.43 493.54 o 5 14 1 8863.67 8511.34 754.02 o -5 15 1 238.36 190.14 87.66 o -4 15 1 5266.00 5806.03 683.53 o -3 15 1 1063.92 1166.07 163.44 o -2 15 1 1200.22 1184.75 108.75 o -1 15 1 22547.11 22584.84 837.54 o 0 15 1 2602.80 2327.75 171.44 o 1 15 1 1122.92 1100.87 105.02 o 2 15 1 25834.52 26393.18 1516.05 o 3 15 1 6797.56 6988.58 897.28 o 4 15 1 1774.96 1763.19 332.84 o -4 16 1 842.27 1049.26 257.88 o -3 16 1 3253.37 3443.07 408.61 o -2 16 1 5613.49 5793.13 290.69 o -1 16 1 39.16 30.31 42.78 o 0 16 1 4024.25 3795.45 365.75 o 1 16 1 1900.85 1781.71 132.95 o 2 16 1 391.13 404.14 74.28 o 3 16 1 3862.33 4028.53 651.22 o -3 17 1 726.41 645.11 108.57 o -2 17 1 1295.23 1262.10 149.67 o -1 17 1 316.58 332.35 67.00 o 0 17 1 1043.05 973.97 116.06 o 1 17 1 2722.87 2489.26 163.54 o 2 17 1 1519.97 1500.43 161.34 o -10 0 2 44341.30 51419.88 4080.86 o -9 0 2 5898.61 4973.98 957.21 o -8 0 2 117.46 123.60 107.10 o -7 0 2 86605.54 73940.30 7092.39 o -6 0 2 14134.06 14164.40 746.67 o -5 0 2 2262.53 1899.01 152.45 o -4 0 2 53974.80 52008.08 2107.85 o -3 0 2 69294.88 68418.02 2983.90 o -2 0 2 27559.33 28890.48 1090.49 o -1 0 2 2614.98 2827.84 190.25 o 0 0 2 10499.51 11509.16 695.14 o 1 0 2 113620.17 121358.41 6448.86 o 2 0 2 68737.67 80995.99 3063.56 o 3 0 2 123.03 145.45 57.76 o 4 0 2 58302.70 75274.34 7383.06 o 5 0 2 91231.77 80488.95 4463.20 o 6 0 2 206.86 413.93 330.18 o 7 0 2 16431.65 18004.99 1527.30 o 8 0 2 40727.80 52444.05 6932.93 o -9 1 2 8050.22 5812.86 449.82 o -8 1 2 2291.76 2093.89 343.57 o -7 1 2 13196.46 11574.05 569.32 o -6 1 2 539.64 434.03 76.19 o -5 1 2 16085.44 15018.32 480.44 o -4 1 2 95938.98 92884.34 2645.21 o -3 1 2 4443.35 4568.59 154.16 o -2 1 2 17881.59 18470.56 538.34 o -1 1 2 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