# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # #_reflns_d_resolution_high 0.7105 # #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 9.4206 #_cell_length_b 9.0810 #_cell_length_c 16.3100 #_cell_angle_alpha 90.000 #_cell_angle_beta 98.140 #_cell_angle_gamma 90.000 # data_s3coi3 _shelx_title ' S3COI3 E#1301 for VL/MS.' _shelx_refln_list_code 4 _shelx_F_calc_maximum 483.28 _exptl_crystal_F_000 1074.00 _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 2500.38 2893.51 43.51 o 3 0 0 18361.75 19434.65 160.25 o 4 0 0 13052.88 13971.61 130.78 o 5 0 0 18938.99 19208.15 170.09 o 6 0 0 43.60 66.39 18.72 o 7 0 0 2355.71 2499.45 64.13 o 8 0 0 1088.55 1169.38 68.59 o 9 0 0 48666.49 49170.78 383.44 o 10 0 0 5699.52 5853.33 110.71 o 11 0 0 1197.80 1448.81 75.35 o 12 0 0 1261.44 1375.05 80.48 o 13 0 0 3.41 78.27 27.23 o 1 1 0 718.11 829.83 19.22 o 2 1 0 10.47 17.02 11.91 o 3 1 0 3559.78 3970.60 61.28 o 4 1 0 8916.63 9571.39 105.93 o 5 1 0 168.71 182.40 22.16 o 6 1 0 1089.32 1073.98 41.24 o 7 1 0 529.14 527.98 35.88 o 8 1 0 654.29 579.48 39.32 o 9 1 0 112.76 85.14 25.54 o 10 1 0 16.18 -5.11 23.82 o 11 1 0 0.16 -28.93 20.42 o 12 1 0 131.37 129.41 25.54 o 13 1 0 202.55 240.15 34.06 o 1 2 0 48004.96 46993.57 258.66 o 2 2 0 4061.41 4647.78 60.31 o 3 2 0 1330.21 1735.14 36.44 o 4 2 0 7794.92 8832.79 100.22 o 5 2 0 32813.36 34181.10 244.01 o 6 2 0 317.17 477.76 47.78 o 7 2 0 2359.79 2485.71 83.15 o 8 2 0 1981.10 1998.82 63.81 o 9 2 0 39875.30 39313.05 333.18 o 10 2 0 6377.26 6606.59 119.86 o 11 2 0 4.97 27.23 22.12 o 12 2 0 22.60 73.18 23.82 o 1 3 0 1140.37 1132.19 31.21 o 2 3 0 4826.06 5130.32 67.31 o 3 3 0 0.93 40.84 11.91 o 4 3 0 5986.28 6577.68 85.03 o 5 3 0 16953.15 17926.97 160.27 o 6 3 0 1597.22 1704.95 49.99 o 7 3 0 3047.56 3203.93 85.23 o 8 3 0 326.18 363.22 32.40 o 9 3 0 1012.51 987.84 47.94 o 10 3 0 463.64 445.27 40.94 o 11 3 0 5.43 -1.70 20.42 o 12 3 0 70.19 40.85 23.83 o 0 4 0 148646.94 149887.72 700.46 o 1 4 0 13913.18 13910.39 123.01 o 2 4 0 880.05 911.30 30.95 o 3 4 0 2661.69 3035.96 55.99 o 4 4 0 47.09 45.96 13.62 o 5 4 0 8195.02 8793.20 109.05 o 6 4 0 1577.72 1779.00 55.11 o 7 4 0 2840.36 2999.84 72.87 o 8 4 0 4770.20 4937.12 94.64 o 9 4 0 17679.95 17182.02 209.47 o 10 4 0 2864.77 2846.10 74.31 o 11 4 0 48.05 61.27 22.13 o 12 4 0 75.75 120.86 25.53 o 1 5 0 1973.15 1847.67 45.15 o 2 5 0 2984.64 3151.25 57.81 o 3 5 0 401.90 420.15 23.91 o 4 5 0 10424.98 10393.39 118.21 o 5 5 0 13565.36 13897.11 155.49 o 6 5 0 2302.47 2279.35 62.26 o 7 5 0 221.02 204.49 25.56 o 8 5 0 3685.04 3868.24 85.23 o 9 5 0 75.47 54.47 23.83 o 10 5 0 56.32 64.68 23.83 o 11 5 0 304.49 316.98 32.38 o 12 5 0 4.82 -37.44 18.72 o 0 6 0 62587.08 59816.46 369.76 o 1 6 0 2323.15 2264.24 52.09 o 2 6 0 369.13 358.46 25.60 o 3 6 0 342.17 283.25 22.18 o 4 6 0 4169.73 4255.84 91.26 o 5 6 0 9361.39 9249.94 132.25 o 6 6 0 670.83 620.42 35.89 o 7 6 0 18.61 137.84 23.82 o 8 6 0 2087.76 2281.66 67.16 o 9 6 0 8215.37 8558.24 138.52 o 10 6 0 173.66 206.07 28.95 o 11 6 0 305.09 287.99 30.67 o 1 7 0 4278.23 4042.76 79.06 o 2 7 0 188.17 332.28 27.26 o 3 7 0 1382.91 1529.51 49.84 o 4 7 0 8006.16 8031.51 123.73 o 5 7 0 6807.32 6903.66 124.29 o 6 7 0 2500.77 2408.29 67.38 o 7 7 0 30.67 42.55 20.42 o 8 7 0 1863.95 1916.60 60.16 o 9 7 0 724.03 790.80 42.70 o 10 7 0 28.51 42.55 22.12 o 0 8 0 22184.44 20539.61 210.06 o 1 8 0 41.76 40.85 18.72 o 2 8 0 929.98 969.11 42.81 o 3 8 0 858.17 850.42 39.36 o 4 8 0 4451.30 4642.55 89.18 o 5 8 0 10478.88 10668.85 151.69 o 6 8 0 2.83 56.15 18.72 o 7 8 0 478.81 518.63 34.12 o 8 8 0 81.66 39.15 20.43 o 9 8 0 5906.99 6580.54 127.83 o 10 8 0 1.03 110.60 25.52 o 1 9 0 1164.44 1004.30 46.27 o 2 9 0 297.75 282.98 27.27 o 3 9 0 4016.53 4151.01 102.77 o 4 9 0 3077.90 3148.19 77.93 o 5 9 0 2512.56 2681.20 84.54 o 6 9 0 2671.06 2870.19 88.02 o 7 9 0 29.54 6.81 18.72 o 8 9 0 340.12 400.55 32.38 o 9 9 0 1279.83 1328.51 83.89 o 0 10 0 11449.34 10857.77 168.27 o 1 10 0 98.10 73.21 23.84 o 2 10 0 4.76 -8.51 17.02 o 3 10 0 897.84 978.11 44.46 o 4 10 0 3156.03 3375.79 91.71 o 5 10 0 2048.91 2175.50 82.55 o 6 10 0 1881.53 1944.53 84.17 o 7 10 0 9.58 25.52 18.72 o 8 10 0 112.59 153.22 27.24 o 1 11 0 707.00 637.05 37.57 o 2 11 0 384.22 453.53 32.39 o 3 11 0 548.03 522.15 35.83 o 4 11 0 2608.12 2803.02 91.37 o 5 11 0 1028.42 1063.75 47.89 o 6 11 0 1150.48 1206.26 51.33 o 0 12 0 1972.77 1853.86 80.75 o 1 12 0 39.74 35.74 20.42 o 2 12 0 507.02 508.33 35.82 o 3 12 0 1133.59 1245.55 51.33 o 4 12 0 1703.41 1837.18 60.04 o -13 1 1 2535.35 3054.50 153.27 o -12 1 1 2478.96 2999.31 67.21 o -11 1 1 2183.99 2467.10 99.85 o -10 1 1 894.28 947.59 42.76 o -9 1 1 11709.63 12229.59 112.82 o -8 1 1 13907.88 14251.91 118.44 o -7 1 1 1024.36 1119.97 78.91 o -6 1 1 1015.78 1033.96 27.93 o -5 1 1 37326.45 35038.75 338.93 o -4 1 1 77216.65 75628.99 574.56 o -3 1 1 84248.97 82509.59 852.84 o -2 1 1 36337.19 37851.16 234.14 o -1 1 1 17813.07 18766.61 123.60 o 0 1 1 1494.07 1598.41 27.21 o 1 1 1 12708.74 15036.12 102.10 o 2 1 1 172.22 264.77 18.79 o 3 1 1 30927.70 32604.36 220.04 o 4 1 1 44899.93 44884.77 282.28 o 5 1 1 114001.12 108895.52 577.75 o 6 1 1 38022.16 36690.94 275.79 o 7 1 1 3857.93 4140.19 80.60 o 8 1 1 1604.44 1610.33 75.70 o 9 1 1 174.15 204.41 30.66 o 11 1 1 828.33 1080.15 71.78 o 12 1 1 3026.71 3532.10 86.36 o -13 2 1 53.23 63.03 17.17 o -12 2 1 879.29 962.91 47.85 o -11 2 1 190.91 224.84 72.39 o -10 2 1 199.98 146.12 21.29 o -9 2 1 940.25 948.29 33.82 o -8 2 1 8.20 64.48 20.42 o -7 2 1 1807.39 1805.28 56.93 o -6 2 1 2358.15 2221.82 39.90 o -5 2 1 9.67 1.13 8.96 o -4 2 1 596.63 667.60 24.00 o -3 2 1 22545.04 22915.60 119.27 o -2 2 1 31.50 23.84 11.92 o -1 2 1 2688.44 2933.30 52.35 o 0 2 1 9283.72 9529.87 86.67 o 1 2 1 3436.22 3491.98 49.39 o 2 2 1 490.45 630.03 24.03 o 3 2 1 305.99 403.35 20.51 o 4 2 1 2048.03 2389.01 48.79 o 5 2 1 1254.42 1395.47 41.35 o 6 2 1 2470.04 2581.89 60.81 o 7 2 1 962.62 1002.68 63.42 o 8 2 1 28.31 23.83 18.72 o 9 2 1 2889.73 3028.77 76.20 o 10 2 1 472.12 445.30 39.24 o 11 2 1 86.89 44.26 23.83 o 12 2 1 4.63 -5.10 20.42 o -12 3 1 644.71 699.31 30.73 o -11 3 1 523.86 581.46 26.46 o -10 3 1 1712.10 1651.37 56.69 o -9 3 1 9257.62 8978.73 97.06 o -8 3 1 5845.90 5722.65 73.68 o -7 3 1 1821.92 1654.80 50.01 o -6 3 1 3544.02 3341.45 50.14 o -5 3 1 20297.56 19406.15 166.21 o -4 3 1 97744.88 99516.53 375.26 o -3 3 1 29874.60 30575.06 218.00 o -2 3 1 20116.73 21705.53 161.24 o -1 3 1 254.64 263.15 17.09 o 0 3 1 57108.45 55851.36 320.12 o 2 3 1 1771.34 1793.54 43.62 o 3 3 1 5186.53 5322.97 77.75 o 4 3 1 17912.33 19203.19 160.08 o 5 3 1 66892.89 68784.80 405.01 o 6 3 1 29336.21 29409.80 240.05 o 7 3 1 1116.47 1137.29 46.31 o 8 3 1 516.78 505.38 35.85 o 9 3 1 296.71 274.44 32.39 o 10 3 1 1091.53 1167.52 56.49 o 11 3 1 35.41 57.86 22.12 o 12 3 1 559.19 564.77 39.24 o -12 4 1 1077.02 1177.33 40.20 o -11 4 1 193.89 193.62 19.63 o -10 4 1 625.13 648.30 27.69 o -9 4 1 2750.72 2648.05 53.75 o -8 4 1 439.93 372.28 62.28 o -7 4 1 341.30 386.16 26.44 o -6 4 1 278.65 229.78 18.09 o -5 4 1 2631.65 2645.62 52.20 o -4 4 1 5424.75 5479.30 80.49 o -3 4 1 10728.99 10996.45 199.30 o -2 4 1 3291.77 3476.53 60.09 o -1 4 1 8361.79 8755.77 99.41 o 0 4 1 26501.85 26346.26 186.24 o 1 4 1 1689.18 1915.10 41.71 o 2 4 1 6865.96 7163.05 86.21 o 3 4 1 1623.75 1677.08 41.54 o 4 4 1 1053.96 1223.60 37.81 o 5 4 1 773.11 887.18 35.97 o 6 4 1 2349.49 2613.31 65.81 o 7 4 1 4300.58 4376.91 85.82 o 8 4 1 947.63 845.60 42.79 o 9 4 1 2452.50 2616.28 96.64 o 10 4 1 2604.50 2724.57 72.47 o 11 4 1 311.14 255.64 32.38 o 12 4 1 19.53 25.53 23.82 o -12 5 1 1156.67 1318.72 45.34 o -11 5 1 1205.99 1307.57 53.92 o -10 5 1 2408.71 2289.93 62.04 o -9 5 1 9789.37 9419.14 210.78 o -8 5 1 596.62 495.64 81.97 o -7 5 1 1410.90 1363.70 36.90 o -6 5 1 486.78 500.36 24.15 o -5 5 1 4631.84 4486.25 64.33 o -4 5 1 42647.76 43183.00 278.80 o -3 5 1 23238.76 22853.64 186.42 o -2 5 1 18382.04 18054.52 159.21 o -1 5 1 13840.14 13864.35 135.30 o 0 5 1 18308.24 17951.28 156.46 o 1 5 1 482.24 417.27 23.94 o 2 5 1 6704.81 6648.46 86.93 o 3 5 1 2674.73 2677.22 55.78 o 4 5 1 1228.56 1239.52 41.26 o 5 5 1 61366.44 62749.52 401.59 o 6 5 1 9639.63 9847.46 139.69 o 7 5 1 312.93 305.20 28.99 o 8 5 1 92.01 182.17 25.54 o 9 5 1 1357.29 1256.74 53.15 o 10 5 1 5.12 25.52 22.12 o 11 5 1 1416.49 1463.37 80.54 o -11 6 1 251.59 342.69 22.79 o -10 6 1 3955.97 4104.54 68.95 o -9 6 1 811.42 763.97 29.44 o -8 6 1 3025.47 2960.04 114.26 o -7 6 1 191.81 205.78 19.63 o -6 6 1 189.98 172.35 16.87 o -5 6 1 7.20 4.46 31.48 o -4 6 1 3202.22 3201.32 125.49 o -3 6 1 9208.04 9117.26 193.45 o -2 6 1 1422.10 1462.18 44.78 o -1 6 1 10326.25 10019.30 124.01 o 0 6 1 9433.82 9160.78 110.39 o 1 6 1 21498.79 19944.01 179.91 o 2 6 1 47.72 28.94 15.32 o 3 6 1 145.16 146.51 18.74 o 4 6 1 4123.98 4044.68 85.95 o 5 6 1 265.76 349.48 28.98 o 6 6 1 2493.09 2590.47 67.44 o 7 6 1 435.76 336.11 30.71 o 8 6 1 104.79 137.91 25.54 o 9 6 1 4049.39 4224.33 106.04 o 10 6 1 1851.50 1949.46 61.83 o 11 6 1 696.24 715.37 40.98 o -11 7 1 93.86 118.05 18.40 o -10 7 1 2529.73 2515.69 51.69 o -9 7 1 2631.67 2644.55 51.82 o -8 7 1 476.53 462.64 55.45 o -7 7 1 6317.66 6250.31 143.70 o -6 7 1 4975.69 4970.59 79.77 o -5 7 1 2939.90 2766.27 50.87 o -4 7 1 14226.03 14286.56 134.96 o -3 7 1 11969.58 11890.12 106.79 o -2 7 1 5061.84 5015.23 98.86 o -1 7 1 6566.62 6348.35 107.15 o 0 7 1 15179.15 14294.44 162.69 o 1 7 1 19.39 34.04 18.72 o 2 7 1 13877.01 13304.97 155.23 o 3 7 1 5140.64 5159.93 98.75 o 4 7 1 2914.65 2977.70 69.41 o 5 7 1 8395.93 8180.02 118.27 o 6 7 1 13176.63 13166.56 172.38 o 7 7 1 1502.84 1536.08 56.64 o 8 7 1 1764.17 1882.82 79.02 o 9 7 1 585.10 465.94 35.84 o 10 7 1 54.74 47.66 22.13 o -10 8 1 641.75 641.08 29.87 o -9 8 1 3346.02 3421.89 59.24 o -8 8 1 603.39 593.50 28.19 o -7 8 1 8.09 85.07 25.52 o -6 8 1 4.31 -17.96 16.17 o -5 8 1 64.11 71.32 17.87 o -4 8 1 4782.02 4734.55 66.90 o -3 8 1 1162.36 1145.80 53.15 o -2 8 1 684.24 644.44 37.61 o -1 8 1 3210.02 3112.15 85.19 o 0 8 1 10206.89 9635.85 138.12 o 1 8 1 8850.34 8230.15 129.72 o 2 8 1 2030.85 1962.60 58.64 o 3 8 1 920.53 931.19 59.91 o 4 8 1 388.70 347.97 30.70 o 5 8 1 508.87 626.38 39.26 o 6 8 1 599.18 667.59 37.56 o 7 8 1 322.29 317.05 28.98 o 8 8 1 1016.49 985.28 46.18 o 9 8 1 965.97 1070.29 47.87 o 10 8 1 2132.62 2408.04 94.53 o -9 9 1 1099.48 1148.59 43.32 o -8 9 1 57.69 68.08 15.95 o -7 9 1 1780.28 1922.83 43.66 o -6 9 1 961.89 963.86 61.57 o -5 9 1 59.49 34.93 27.23 o -4 9 1 3847.08 3706.56 61.49 o -3 9 1 6394.63 6195.81 78.65 o -2 9 1 2320.81 2144.85 63.85 o -1 9 1 8188.10 7388.01 132.15 o 0 9 1 2447.16 2328.39 65.64 o 1 9 1 0.70 5.10 18.72 o 2 9 1 8293.31 8254.37 133.91 o 3 9 1 1393.94 1437.70 53.18 o 4 9 1 326.19 317.09 30.69 o 5 9 1 2975.08 2952.39 86.48 o 6 9 1 2699.09 2578.73 88.03 o 7 9 1 284.16 262.43 27.27 o 8 9 1 2658.80 2916.83 96.54 o 9 9 1 55.63 34.04 22.13 o -8 10 1 324.98 330.83 52.83 o -7 10 1 257.81 244.32 20.85 o -6 10 1 73.16 80.64 36.60 o -5 10 1 1323.07 1280.59 35.72 o -4 10 1 346.39 368.51 22.90 o -3 10 1 1893.23 1781.63 40.71 o -2 10 1 155.50 144.76 22.14 o -1 10 1 455.68 438.44 32.41 o 0 10 1 5681.31 5420.16 119.39 o 1 10 1 4088.60 4052.11 104.44 o 2 10 1 1609.38 1617.28 66.96 o 3 10 1 95.56 85.12 22.13 o 4 10 1 1.82 37.44 20.42 o 5 10 1 42.92 68.08 20.42 o 6 10 1 562.43 882.22 68.26 o 7 10 1 104.06 131.09 23.83 o 8 10 1 101.71 171.94 27.24 o -6 11 1 216.43 179.89 18.07 o -5 11 1 13.47 31.22 25.53 o -4 11 1 312.23 311.09 22.90 o -3 11 1 1530.93 1566.12 38.80 o -2 11 1 10.41 -5.11 17.02 o -1 11 1 2578.64 2497.14 86.23 o 0 11 1 807.83 745.05 39.30 o 1 11 1 770.44 753.43 41.00 o 2 11 1 1653.58 1760.81 75.51 o 3 11 1 532.82 476.04 34.12 o 4 11 1 58.40 42.55 18.72 o 5 11 1 1374.58 1401.30 78.80 o 6 11 1 174.22 151.57 27.25 o -4 12 1 216.43 205.31 19.27 o -3 12 1 426.12 376.53 22.91 o -2 12 1 17.07 -15.32 18.72 o -1 12 1 657.00 633.33 37.56 o 0 12 1 1410.25 1273.07 51.40 o 1 12 1 1633.32 1662.07 58.32 o 2 12 1 851.68 926.10 44.43 o 3 12 1 228.10 291.29 28.96 o 4 12 1 0.40 23.82 20.42 o -13 0 2 8699.93 10569.86 181.55 o -12 0 2 1558.09 1766.02 50.44 o -11 0 2 5.80 34.41 18.72 o -10 0 2 5.27 20.49 13.61 o -9 0 2 905.09 977.35 50.49 o -8 0 2 29652.80 30320.25 190.91 o -7 0 2 7522.54 7436.41 220.73 o -6 0 2 17426.21 17546.18 119.08 o -5 0 2 63.83 111.59 12.04 o -4 0 2 182333.41 166444.39 599.74 o -3 0 2 21105.75 20206.52 248.69 o -2 0 2 64.05 74.99 15.34 o -1 0 2 10115.28 10645.44 72.46 o 0 0 2 13.59 34.05 8.51 o 1 0 2 165357.06 176357.06 882.40 o 2 0 2 99621.25 99707.51 502.61 o 3 0 2 9487.44 9464.80 97.25 o 4 0 2 483.57 501.60 41.09 o 5 0 2 30575.42 29404.13 226.39 o 6 0 2 4157.52 4014.65 77.58 o 7 0 2 1746.37 1926.16 77.60 o 8 0 2 0.93 -30.63 15.31 o 9 0 2 49.05 49.36 23.83 o 10 0 2 33564.70 34751.13 324.33 o 11 0 2 3083.37 3269.99 83.00 o 12 0 2 1045.99 1310.19 78.68 o -13 1 2 23.49 -11.28 42.54 o -12 1 2 6.15 -17.94 14.29 o -11 1 2 1.26 -5.59 12.25 o -10 1 2 159.10 204.87 20.37 o -9 1 2 246.03 262.52 36.64 o -8 1 2 1213.49 1219.23 54.92 o -7 1 2 446.97 385.31 20.90 o -6 1 2 1540.53 1421.59 70.74 o -5 1 2 2479.70 2434.03 38.29 o -4 1 2 134.68 162.39 14.49 o -3 1 2 3918.30 4125.16 117.68 o -2 1 2 203.94 182.91 17.09 o -1 1 2 324.39 371.20 27.50 o 0 1 2 3.62 15.32 8.51 o 1 1 2 973.48 1172.52 26.21 o 2 1 2 2592.25 2798.61 55.47 o 3 1 2 431.32 519.01 23.98 o 4 1 2 375.88 357.27 23.93 o 5 1 2 337.82 361.98 25.61 o 6 1 2 4643.70 4817.96 83.16 o 7 1 2 730.10 674.16 39.35 o 8 1 2 956.35 1041.31 65.08 o 9 1 2 1334.73 1254.11 54.90 o 10 1 2 164.43 165.21 30.66 o 11 1 2 92.81 83.42 23.83 o 12 1 2 1.82 20.42 20.42 o -13 2 2 6983.86 8585.08 111.16 o -12 2 2 2529.02 3041.88 87.02 o -11 2 2 7.08 -13.32 26.38 o -10 2 2 791.85 756.18 31.36 o -9 2 2 3.67 -4.00 25.52 o -8 2 2 30183.46 27938.08 186.24 o -7 2 2 1273.80 1189.62 82.48 o -6 2 2 1609.31 1455.80 32.94 o -5 2 2 83.56 95.85 11.39 o 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