# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' EL_ASSA7791 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 320.32 _exptl_crystal_F_000 858.00 _reflns_d_resolution_high 0.8300 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 7.9449 _cell_length_b 8.8911 _cell_length_c 9.5718 _cell_angle_alpha 90.000 _cell_angle_beta 100.917 _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 15471.29 11659.64 670.90 o 2 0 0 21177.04 19145.59 844.24 o 3 0 0 6670.84 6814.83 339.09 o 4 0 0 49389.12 50091.84 1813.06 o 5 0 0 9142.58 9256.47 318.63 o 6 0 0 19732.56 21873.57 805.23 o 7 0 0 15289.53 17902.63 662.58 o 8 0 0 294.78 329.66 44.10 o 9 0 0 1261.54 1377.28 92.62 o 1 1 0 735.20 802.04 31.23 o 2 1 0 573.25 626.25 23.62 o 3 1 0 6936.09 6686.05 179.29 o 4 1 0 6640.19 6720.26 171.05 o 5 1 0 880.74 1031.91 37.59 o 6 1 0 55.94 75.61 15.92 o 7 1 0 190.87 203.54 29.21 o 8 1 0 3614.06 4024.13 134.39 o 9 1 0 32.49 41.28 23.26 o 0 2 0 27616.30 26434.37 936.75 o 1 2 0 33954.02 33087.70 633.30 o 2 2 0 27625.30 24997.55 556.85 o 3 2 0 1756.83 1492.43 54.73 o 4 2 0 2075.62 1907.83 54.91 o 5 2 0 53820.92 53973.70 1464.57 o 6 2 0 29640.68 31476.16 863.73 o 7 2 0 12804.31 13794.65 388.39 o 8 2 0 394.19 397.55 29.22 o 9 2 0 1411.25 1696.86 72.97 o 1 3 0 472.74 428.96 10.17 o 2 3 0 20397.45 18941.82 383.70 o 3 3 0 10116.71 9846.55 222.23 o 4 3 0 3607.13 3443.35 91.63 o 5 3 0 1261.76 1292.14 46.31 o 6 3 0 2016.22 2202.87 71.31 o 7 3 0 225.81 268.76 25.59 o 8 3 0 1415.13 1502.57 60.52 o 9 3 0 2771.20 3239.56 110.18 o 0 4 0 11939.49 10561.33 301.60 o 1 4 0 36646.80 35065.30 738.13 o 2 4 0 10359.16 10396.33 189.58 o 3 4 0 5360.45 5127.25 103.78 o 4 4 0 2289.92 2138.60 70.10 o 5 4 0 48927.23 48256.88 1201.55 o 6 4 0 2750.85 2701.90 84.23 o 7 4 0 9236.12 9570.96 274.61 o 8 4 0 269.34 256.81 28.31 o 1 5 0 13231.33 13021.66 241.72 o 2 5 0 5952.71 5995.11 110.18 o 3 5 0 21011.01 20643.30 386.38 o 4 5 0 5577.44 5428.03 117.61 o 5 5 0 884.01 953.74 33.98 o 6 5 0 262.26 311.14 20.38 o 7 5 0 8681.01 8728.44 250.78 o 8 5 0 3820.54 4177.79 141.50 o 0 6 0 44598.31 42926.46 1039.31 o 1 6 0 4391.07 4306.63 81.35 o 2 6 0 6757.01 6758.20 107.91 o 3 6 0 1349.90 1310.31 33.43 o 4 6 0 4157.65 3957.80 86.65 o 5 6 0 5978.20 5557.89 143.02 o 6 6 0 2868.54 2801.73 73.40 o 7 6 0 4789.03 4866.72 185.48 o 1 7 0 9478.12 9452.69 158.27 o 2 7 0 14417.69 13723.70 242.39 o 3 7 0 19904.60 19454.86 365.94 o 4 7 0 11361.83 11270.53 244.66 o 5 7 0 1919.45 1960.24 51.15 o 6 7 0 149.33 135.10 20.58 o 7 7 0 3340.95 3561.52 168.82 o 0 8 0 6192.37 6029.11 150.50 o 1 8 0 48.57 111.89 17.25 o 2 8 0 1933.72 1982.56 48.89 o 3 8 0 73.00 76.03 11.66 o 4 8 0 530.46 483.55 42.41 o 5 8 0 1359.50 1423.21 55.29 o 6 8 0 3061.08 3057.47 120.70 o 1 9 0 1451.46 1436.93 48.90 o 2 9 0 28989.94 28066.00 639.58 o 3 9 0 6396.55 6464.05 179.14 o 4 9 0 9312.96 9029.03 256.71 o 5 9 0 1749.17 1749.62 65.88 o 0 10 0 1930.17 1848.15 83.74 o 1 10 0 13.39 36.45 22.57 o 2 10 0 0.43 5.67 11.37 o 3 10 0 1369.84 1340.87 66.54 o -9 1 1 9616.89 10181.24 347.61 o -8 1 1 21730.80 23817.93 662.09 o -7 1 1 7281.05 7691.86 223.12 o -6 1 1 8001.15 8082.64 231.78 o -5 1 1 18512.05 17898.12 508.00 o -4 1 1 16246.40 15406.60 352.56 o -3 1 1 68932.35 65703.50 1540.23 o -2 1 1 63380.97 65706.29 1725.34 o -1 1 1 10232.76 10981.62 265.65 o 0 1 1 502.14 452.06 10.59 o 1 1 1 12541.77 11961.24 803.05 o 2 1 1 81936.04 73683.34 2960.35 o 3 1 1 27708.82 25294.96 582.31 o 4 1 1 77247.73 73808.34 1937.93 o 5 1 1 310.27 334.04 17.74 o 6 1 1 36.14 67.75 14.43 o 7 1 1 11861.67 13331.93 376.20 o 8 1 1 11285.90 12559.02 357.23 o 9 1 1 9923.06 11382.63 393.11 o -9 2 1 550.85 629.13 41.86 o -8 2 1 422.13 439.97 30.59 o -7 2 1 2766.07 2932.59 94.93 o -6 2 1 563.41 616.27 30.20 o -5 2 1 807.81 810.54 31.03 o -4 2 1 5545.77 5256.04 129.26 o -3 2 1 8342.13 8535.29 205.09 o -2 2 1 449.88 476.12 16.59 o -1 2 1 8893.58 8852.77 159.45 o 0 2 1 10998.65 10762.90 245.58 o 1 2 1 1362.41 1273.49 36.54 o 2 2 1 6709.65 6021.58 180.04 o 3 2 1 3606.95 3406.34 85.14 o 4 2 1 1906.97 1865.12 58.09 o 5 2 1 88.46 145.95 26.43 o 6 2 1 12917.39 13796.95 472.74 o 7 2 1 308.11 354.35 28.10 o 8 2 1 266.96 332.73 28.74 o 9 2 1 62.46 78.07 26.29 o -9 3 1 3111.78 3512.83 114.44 o -8 3 1 18769.51 20305.73 655.57 o -7 3 1 3513.95 3560.27 131.36 o -6 3 1 134.72 124.36 17.95 o -5 3 1 213.01 323.72 28.77 o -4 3 1 13000.90 12577.55 326.77 o -3 3 1 60786.36 59408.70 1267.13 o -2 3 1 20143.93 20551.56 364.76 o -1 3 1 101497.05 98225.32 1637.74 o 0 3 1 550.02 511.61 12.34 o 1 3 1 10288.81 10371.72 182.62 o 2 3 1 41414.96 40770.99 741.35 o 3 3 1 53028.88 49146.52 1262.34 o 4 3 1 8038.39 7355.27 185.86 o 5 3 1 921.61 1061.56 47.93 o 6 3 1 128.32 181.72 34.37 o 7 3 1 13917.47 14711.63 413.03 o 8 3 1 4349.84 4789.35 149.12 o -8 4 1 84.52 119.49 27.81 o -7 4 1 3555.83 3777.37 126.32 o -6 4 1 6899.79 6936.25 302.72 o -5 4 1 21286.76 20931.10 493.00 o -4 4 1 7579.49 7292.79 151.05 o -3 4 1 598.83 603.78 16.39 o -2 4 1 11226.38 11427.64 189.51 o -1 4 1 7472.67 7261.50 120.55 o 0 4 1 21296.19 21273.12 381.32 o 1 4 1 9916.76 9944.43 153.75 o 2 4 1 501.44 506.73 13.06 o 3 4 1 1676.37 1742.63 42.65 o 4 4 1 5261.17 5158.88 105.64 o 5 4 1 3562.01 3508.32 104.58 o 6 4 1 2318.43 2518.41 82.49 o 7 4 1 7076.74 7463.52 229.57 o 8 4 1 198.44 214.56 27.27 o -8 5 1 5085.37 5363.53 242.94 o -7 5 1 8196.55 8057.23 244.44 o -6 5 1 6383.25 6156.25 135.44 o -5 5 1 4856.26 4863.80 141.77 o -4 5 1 14193.76 13529.93 259.57 o -3 5 1 40496.83 39469.97 662.96 o -2 5 1 8399.47 8233.15 140.89 o -1 5 1 3668.97 3592.08 61.21 o 0 5 1 9143.23 9077.50 154.96 o 1 5 1 160.19 193.82 5.80 o 2 5 1 30844.15 29959.91 563.62 o 3 5 1 4902.61 4902.88 137.34 o 4 5 1 9090.06 8979.32 183.06 o 5 5 1 5907.92 5926.90 140.60 o 6 5 1 17.27 44.92 16.09 o 7 5 1 4583.54 4859.79 161.60 o 8 5 1 3423.95 3704.71 165.76 o -7 6 1 1266.48 1356.27 72.44 o -6 6 1 15212.84 15252.51 397.72 o -5 6 1 7985.71 7992.53 177.82 o -4 6 1 180.14 226.10 21.12 o -3 6 1 10617.54 10429.67 178.89 o -2 6 1 3296.15 3341.57 60.13 o -1 6 1 16895.64 16755.40 275.11 o 0 6 1 9310.46 9223.37 153.63 o 1 6 1 52939.43 52099.19 861.51 o 2 6 1 2719.77 2788.18 52.54 o 3 6 1 187.30 203.77 9.76 o 4 6 1 3045.88 2943.35 67.41 o 5 6 1 30153.43 29606.29 685.32 o 6 6 1 4718.14 4848.21 217.96 o 7 6 1 2335.77 2333.96 98.51 o -7 7 1 62.47 60.73 18.13 o -6 7 1 801.33 785.17 31.14 o -5 7 1 1664.07 1613.74 49.50 o -4 7 1 106.29 150.93 15.95 o -3 7 1 6243.95 5962.75 110.34 o -2 7 1 1975.77 1962.26 41.73 o -1 7 1 6353.07 6192.93 104.38 o 0 7 1 901.33 918.96 18.80 o 1 7 1 2721.02 2792.07 48.44 o 2 7 1 11091.27 11112.47 197.13 o 3 7 1 5465.90 5344.26 105.03 o 4 7 1 14102.88 13933.27 299.79 o 5 7 1 3174.95 3183.58 73.65 o 6 7 1 24.43 38.26 14.01 o -6 8 1 9334.31 9273.70 314.02 o -5 8 1 8761.60 8550.29 262.46 o -4 8 1 14196.39 13146.30 364.40 o -3 8 1 2077.10 2099.39 54.92 o -2 8 1 2576.86 2606.39 61.37 o -1 8 1 16353.62 16335.13 359.36 o 0 8 1 30089.86 29179.77 569.79 o 1 8 1 2446.58 2558.59 58.54 o 2 8 1 5530.88 5623.09 129.45 o 3 8 1 70.64 81.25 12.35 o 4 8 1 4531.43 4519.84 127.80 o 5 8 1 4721.39 4757.23 134.80 o 6 8 1 12756.80 12900.80 458.07 o -5 9 1 1027.12 995.11 49.51 o -4 9 1 28.65 45.70 17.41 o -3 9 1 1830.41 1802.81 52.09 o -2 9 1 1032.35 961.09 40.49 o -1 9 1 588.08 627.60 24.60 o 0 9 1 401.56 398.07 19.67 o 1 9 1 5.74 6.88 15.99 o 2 9 1 1252.02 1164.65 43.38 o 3 9 1 108.81 136.60 15.49 o 4 9 1 342.10 338.92 29.75 o -3 10 1 35.21 50.36 14.25 o -2 10 1 1184.73 1190.55 41.84 o -1 10 1 7742.37 7535.00 201.30 o 0 10 1 17355.18 16688.54 485.45 o 1 10 1 6262.79 6032.06 155.49 o 2 10 1 6006.41 5927.88 168.49 o 3 10 1 562.50 603.11 31.27 o -9 0 2 5567.69 6178.53 284.24 o -8 0 2 543.15 554.76 52.26 o -7 0 2 39285.35 39313.63 1516.12 o -6 0 2 13474.46 11931.73 407.47 o -5 0 2 26144.93 24216.39 918.17 o -4 0 2 36712.13 37120.04 1132.06 o -3 0 2 10559.24 11166.78 377.31 o -2 0 2 10688.24 12159.88 509.17 o -1 0 2 67960.05 69446.47 2458.15 o 0 0 2 47822.45 52297.09 1312.84 o 1 0 2 41816.08 49987.35 2608.94 o 2 0 2 46524.48 48229.50 1413.03 o 3 0 2 1248.35 1314.21 51.64 o 4 0 2 33343.59 30706.39 987.73 o 5 0 2 24078.09 21249.04 707.61 o 6 0 2 45974.59 47866.51 1728.82 o 7 0 2 3480.37 3811.80 158.82 o 8 0 2 3463.42 3518.33 175.25 o -9 1 2 79.61 128.22 26.08 o -8 1 2 82.92 108.69 20.16 o -7 1 2 998.02 928.41 39.38 o -6 1 2 1041.60 968.97 33.61 o -5 1 2 2504.47 2402.11 79.54 o -4 1 2 239.83 264.05 12.75 o -3 1 2 9485.23 9558.53 253.31 o -2 1 2 608.93 690.27 18.57 o -1 1 2 4806.63 4830.42 115.23 o 0 1 2 18.21 4.98 2.15 o 1 1 2 35756.32 36818.25 1534.61 o 2 1 2 1022.38 1045.50 33.99 o 3 1 2 2192.51 2187.05 56.18 o 4 1 2 30.18 59.02 16.20 o 5 1 2 5046.49 4768.97 134.38 o 6 1 2 2195.97 2257.52 85.63 o 7 1 2 392.64 469.90 31.80 o 8 1 2 146.70 162.62 24.19 o -9 2 2 1889.02 1943.09 84.64 o -8 2 2 1586.38 1689.40 71.59 o -7 2 2 949.64 1035.97 72.28 o -6 2 2 45329.83 43470.09 1096.49 o -5 2 2 27817.90 26103.17 700.37 o -4 2 2 37941.24 37543.04 924.28 o -3 2 2 367.53 297.58 11.66 o -2 2 2 14533.07 15457.81 323.67 o -1 2 2 102606.76 103778.91 2397.30 o 0 2 2 35369.34 34847.15 593.08 o 1 2 2 72428.17 72939.91 1393.28 o 2 2 2 3581.92 3766.88 135.17 o 3 2 2 2.87 7.66 11.05 o 4 2 2 9425.17 8463.02 223.14 o 5 2 2 17749.06 18693.26 485.41 o 6 2 2 20088.09 21076.95 725.31 o 7 2 2 3847.01 4089.68 164.21 o 8 2 2 3968.34 4267.78 134.66 o -9 3 2 6573.99 7144.35 331.52 o -8 3 2 947.77 1034.56 69.36 o -7 3 2 4187.21 4202.73 196.72 o -6 3 2 22.89 37.52 14.36 o -5 3 2 5235.80 5393.91 143.45 o -4 3 2 1570.61 1568.85 41.10 o -3 3 2 7491.96 7458.94 136.92 o -2 3 2 5299.36 5336.24 98.18 o -1 3 2 5636.78 6051.88 107.48 o 0 3 2 920.30 813.81 16.12 o 1 3 2 2221.07 2218.67 41.51 o 2 3 2 10146.01 10055.62 225.57 o 3 3 2 4753.60 4723.71 139.55 o 4 3 2 8013.16 8133.19 237.95 o 5 3 2 2415.40 2474.04 112.51 o 6 3 2 83.05 91.84 17.91 o 7 3 2 2480.57 2676.12 93.96 o 8 3 2 3230.96 3543.78 116.25 o -8 4 2 3190.19 3488.88 189.68 o -7 4 2 1055.94 1092.88 49.53 o -6 4 2 34508.58 33255.40 837.73 o -5 4 2 7812.85 7474.46 155.79 o -4 4 2 11728.90 11686.84 218.27 o -3 4 2 1446.42 1502.10 28.88 o -2 4 2 9923.08 10173.54 172.73 o -1 4 2 14749.93 14500.19 256.44 o 0 4 2 43997.83 43977.63 712.84 o 1 4 2 54394.89 53809.48 1075.04 o 2 4 2 451.00 480.37 14.34 o 3 4 2 10018.08 10335.10 177.74 o 4 4 2 21039.86 21090.68 498.36 o 5 4 2 8091.82 8202.56 276.02 o 6 4 2 13282.97 14714.53 551.41 o 7 4 2 9394.54 10432.55 439.30 o 8 4 2 146.26 201.62 29.70 o -8 5 2 9951.75 10526.56 489.37 o -7 5 2 2697.57 2811.02 114.71 o -6 5 2 54.62 59.78 12.85 o -5 5 2 324.68 367.75 13.87 o -4 5 2 23363.58 23516.38 494.18 o -3 5 2 12084.71 12347.95 210.79 o -2 5 2 20007.01 20165.12 349.47 o -1 5 2 11095.52 10910.53 181.09 o 0 5 2 1912.58 1881.21 33.74 o 1 5 2 84.05 119.96 10.14 o 2 5 2 23251.60 23289.69 467.58 o 3 5 2 13423.12 13395.14 271.51 o 4 5 2 5742.68 5903.90 110.72 o 5 5 2 6122.78 6203.09 149.00 o 6 5 2 893.23 911.13 57.77 o 7 5 2 472.75 525.86 52.80 o -7 6 2 2587.34 2437.23 111.97 o -6 6 2 4729.48 4624.42 137.00 o -5 6 2 6790.03 6399.04 138.36 o -4 6 2 5291.32 5091.74 103.69 o -3 6 2 4.30 14.03 5.25 o -2 6 2 467.43 517.63 11.69 o -1 6 2 14273.41 14257.29 236.10 o 0 6 2 9791.46 9848.33 162.50 o 1 6 2 13798.20 13717.85 212.45 o 2 6 2 337.10 396.66 18.95 o 3 6 2 293.61 325.23 20.77 o 4 6 2 8079.07 8292.64 177.31 o 5 6 2 2218.71 2211.16 55.33 o 6 6 2 10855.63 10918.39 324.46 o 7 6 2 188.39 213.92 39.98 o -7 7 2 2711.84 2985.91 171.12 o -6 7 2 1404.80 1318.26 46.09 o -5 7 2 195.66 251.50 17.34 o -4 7 2 9592.94 9559.10 216.23 o -3 7 2 18852.92 18691.01 350.73 o -2 7 2 18846.61 18894.77 319.66 o -1 7 2 3819.64 3944.27 68.09 o 0 7 2 127.48 143.76 8.44 o 1 7 2 6338.89 6330.75 174.40 o 2 7 2 9692.58 9779.95 187.60 o 3 7 2 21479.46 22746.66 430.83 o 4 7 2 8310.41 8645.40 185.29 o 5 7 2 530.78 560.06 22.53 o 6 7 2 222.34 254.03 28.73 o -6 8 2 1915.94 1827.22 71.84 o -5 8 2 2221.29 2032.89 76.04 o -4 8 2 4507.80 4234.00 119.34 o -3 8 2 1237.59 1217.46 34.10 o -2 8 2 154.25 163.56 11.61 o -1 8 2 12634.73 12699.85 227.95 o 0 8 2 116.90 180.30 14.82 o 1 8 2 2286.79 2239.98 62.75 o 2 8 2 1378.45 1433.55 61.59 o 3 8 2 805.05 879.74 42.09 o 4 8 2 128.85 233.80 55.63 o 5 8 2 1015.74 1057.40 50.56 o -5 9 2 5938.05 5859.92 186.80 o -4 9 2 2075.77 2038.02 65.58 o -3 9 2 16160.85 15697.52 380.37 o -2 9 2 11146.35 11068.71 257.76 o -1 9 2 2008.08 1924.90 81.00 o 0 9 2 2075.93 2120.39 64.77 o 1 9 2 5029.85 4794.22 131.68 o 2 9 2 8723.41 8802.16 242.21 o 3 9 2 10921.18 11209.45 391.97 o 4 9 2 12144.04 12936.36 396.35 o -3 10 2 456.01 529.04 24.54 o -2 10 2 32.26 29.91 12.38 o -1 10 2 256.24 302.21 19.13 o 0 10 2 50.82 56.03 21.70 o 1 10 2 370.52 373.11 27.27 o 2 10 2 191.84 195.54 20.39 o -9 1 3 17880.31 18186.25 593.65 o -8 1 3 6632.78 6073.80 208.26 o -7 1 3 25852.12 22432.93 591.47 o -6 1 3 1166.91 1011.66 34.92 o -5 1 3 405.59 475.04 31.12 o -4 1 3 31762.48 33634.45 840.48 o -3 1 3 85426.20 92953.89 1748.68 o -2 1 3 45951.14 46486.18 1241.29 o -1 1 3 16814.96 17130.71 312.96 o 0 1 3 3670.14 3625.17 59.78 o 1 1 3 27613.73 28225.46 612.89 o 2 1 3 11001.67 10489.98 319.01 o 3 1 3 78323.80 78957.13 2017.59 o 4 1 3 8209.30 7437.24 196.45 o 5 1 3 7775.79 7139.94 205.47 o 6 1 3 680.40 806.31 80.22 o 7 1 3 7887.96 8231.38 303.78 o 8 1 3 9122.13 9987.08 289.72 o -9 2 3 3676.72 3759.67 155.06 o -8 2 3 1064.33 1079.57 61.19 o -7 2 3 2741.24 2441.99 84.61 o -6 2 3 5083.38 4738.85 133.73 o -5 2 3 9028.05 8941.74 215.30 o -4 2 3 801.46 853.45 21.33 o -3 2 3 2118.28 2196.47 43.71 o -2 2 3 884.20 1057.17 21.74 o -1 2 3 10842.08 10436.57 185.71 o 0 2 3 91.90 117.12 7.79 o 1 2 3 4650.62 4340.08 80.14 o 2 2 3 2737.85 2801.13 82.39 o 3 2 3 2153.42 2094.80 66.05 o 4 2 3 3849.16 3692.68 104.07 o 5 2 3 6402.34 6467.53 158.03 o 6 2 3 1690.05 1574.09 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