data_I # D:\XcaliburData\1254_SB3M2B(1)\s At 11: _audit_creation_date "12-11-04" _audit_creation_method CRYSTALS _cell_length_a 16.3887(4) _cell_angle_alpha 90 _cell_length_b 8.3136(2) _cell_angle_beta 90.234(2) _cell_length_c 10.1404(3) _cell_angle_gamma 90 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x,y+1/2,-z+1/2' 'x,-y+1/2,z+1/2' # NOTE FO on scale of Fc, 0.15878 # Status flags: # o - used in refinement # < - excluded by I/sigmaI cutoff # l - excluded at low resolution # h - excluded at high resolution # x - excluded for another reason loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_refinement_weight 2 0 0 1499.49 0.00 9.71 l 0.0000E+00 3 0 0 20629.51 0.00 52.72 l 0.0000E+00 4 0 0 211.86 314.49 5.57 o 0.8770E-03 5 0 0 2723.49 2182.33 30.75 o 0.2873E-04 6 0 0 933.58 643.94 17.86 o 0.2076E-03 7 0 0 2121.06 1784.76 24.26 o 0.4327E-04 8 0 0 1326.05 933.57 26.89 o 0.1116E-03 9 0 0 5182.25 4842.25 57.17 o 0.7562E-05 10 0 0 86.28 48.57 8.71 o 0.4141E-02 11 0 0 1972.87 2081.26 40.92 o 0.3752E-04 12 0 0 3502.07 3766.54 57.52 o 0.1318E-04 13 0 0 526.66 562.36 24.01 o 0.2966E-03 14 0 0 1066.16 1129.10 28.62 o 0.1055E-03 15 0 0 1408.90 1628.47 33.74 o 0.6123E-04 16 0 0 5.15 1.95 5.54 o 0.2728E-01 17 0 0 172.55 195.59 15.40 o 0.1154E-02 18 0 0 117.65 112.21 12.32 o 0.1975E-02 19 0 0 6.46 9.92 5.29 o 0.2007E-01 20 0 0 637.61 526.80 30.29 o 0.2604E-03 1 1 0 651.02 0.00 7.47 l 0.0000E+00 2 1 0 1636.98 0.00 16.44 l 0.0000E+00 3 1 0 729.12 546.58 9.89 o 0.2939E-03 4 1 0 1878.80 1901.87 22.56 o 0.4387E-04 5 1 0 1018.36 1053.85 13.08 o 0.1237E-03 6 1 0 72.02 99.75 4.35 o 0.3479E-02 7 1 0 14823.84 14172.32 81.82 o 0.9535E-06 8 1 0 617.74 619.67 15.35 o 0.2725E-03 9 1 0 82.29 64.15 5.74 o 0.4278E-02 10 1 0 9.11 6.45 3.29 o 0.3510E-01 11 1 0 513.58 466.18 17.67 o 0.3773E-03 12 1 0 111.00 102.96 8.98 o 0.2494E-02 13 1 0 847.91 871.41 24.80 o 0.1572E-03 14 1 0 193.95 254.31 8.25 o 0.1074E-02 15 1 0 175.25 207.31 10.91 o 0.1286E-02 16 1 0 60.25 38.71 7.34 o 0.5798E-02 17 1 0 192.44 210.21 11.47 o 0.1213E-02 18 1 0 777.74 778.75 20.76 o 0.1926E-03 19 1 0 602.90 555.37 16.96 o 0.3139E-03 20 1 0 -1.87 1.42 6.42 o 0.8127E-02 0 2 0 1533.28 1678.45 17.75 o 0.5757E-04 1 2 0 4025.81 3708.30 21.48 o 0.1226E-04 2 2 0 1037.55 1076.72 13.74 o 0.1188E-03 3 2 0 5595.82 5471.72 28.08 o 0.6099E-05 4 2 0 1843.81 1704.11 16.42 o 0.5069E-04 5 2 0 57.33 53.10 3.28 o 0.6216E-02 6 2 0 578.08 617.07 17.18 o 0.2813E-03 7 2 0 450.48 460.50 16.33 o 0.4064E-03 8 2 0 230.55 214.89 10.14 o 0.1110E-02 9 2 0 30.91 56.85 6.12 o 0.6045E-02 10 2 0 529.04 586.06 21.60 o 0.2897E-03 11 2 0 2.00 0.47 4.66 o 0.3302E-01 12 2 0 966.54 1131.85 32.32 o 0.1095E-03 13 2 0 30.25 32.58 6.24 o 0.8160E-02 14 2 0 510.29 593.80 12.55 o 0.3337E-03 15 2 0 77.01 90.78 5.91 o 0.3670E-02 16 2 0 40.61 45.27 6.32 o 0.6333E-02 17 2 0 85.43 87.04 7.85 o 0.3304E-02 18 2 0 29.06 21.88 4.89 o 0.1147E-01 19 2 0 141.94 126.94 9.43 o 0.2040E-02 1 3 0 357.72 291.44 6.80 o 0.7724E-03 2 3 0 132.52 157.04 4.40 o 0.1983E-02 3 3 0 284.12 271.45 6.74 o 0.8967E-03 4 3 0 2948.33 2975.94 26.51 o 0.1984E-04 5 3 0 4669.08 4603.96 36.43 o 0.8521E-05 6 3 0 267.42 270.73 9.68 o 0.9041E-03 7 3 0 6146.00 6753.81 64.90 o 0.4405E-05 8 3 0 1403.96 1553.24 23.65 o 0.6528E-04 9 3 0 403.47 415.19 13.70 o 0.4921E-03 10 3 0 184.21 135.26 11.65 o 0.1667E-02 11 3 0 100.73 107.52 8.06 o 0.2655E-02 12 3 0 36.20 26.71 5.11 o 0.9698E-02 13 3 0 504.15 554.37 12.60 o 0.3297E-03 14 3 0 6.68 1.41 3.35 o 0.5235E-01 15 3 0 16.41 9.33 3.80 o 0.2224E-01 16 3 0 468.19 468.03 19.73 o 0.4026E-03 17 3 0 459.03 417.67 15.64 o 0.4579E-03 18 3 0 620.79 584.62 19.17 o 0.2883E-03 19 3 0 1814.01 1487.96 53.02 o 0.5460E-04 0 4 0 6305.37 5261.94 99.94 o 0.5597E-05 1 4 0 2000.53 1790.97 25.17 o 0.4477E-04 2 4 0 1580.64 1391.46 22.83 o 0.6862E-04 3 4 0 62.18 44.05 5.44 o 0.5743E-02 4 4 0 13.25 13.69 3.78 o 0.2077E-01 5 4 0 570.60 505.70 17.21 o 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627.99 21.66 o 0.2526E-03 -12 5 4 230.93 218.35 13.92 o 0.1035E-02 -11 5 4 125.76 137.47 10.65 o 0.1928E-02 -10 5 4 253.97 293.50 13.09 o 0.8083E-03 -9 5 4 96.45 105.87 8.59 o 0.2696E-02 -8 5 4 18.17 26.04 4.58 o 0.1345E-01 -7 5 4 403.48 424.88 19.21 o 0.4460E-03 -6 5 4 290.67 354.50 16.34 o 0.6067E-03 -5 5 4 1002.83 1035.08 28.91 o 0.1184E-03 -4 5 4 33.85 20.29 5.88 o 0.9700E-02 -3 5 4 358.42 369.08 14.42 o 0.5566E-03 -2 5 4 1021.16 1081.67 23.43 o 0.1154E-03 -1 5 4 473.92 518.08 18.54 o 0.3525E-03 0 5 4 129.47 110.95 9.95 o 0.2217E-02 1 5 4 220.39 294.55 12.93 o 0.8520E-03 2 5 4 22.25 23.24 5.00 o 0.1129E-01 3 5 4 45.22 30.30 6.58 o 0.7168E-02 4 5 4 87.94 81.71 8.68 o 0.3130E-02 5 5 4 130.29 148.72 12.99 o 0.1593E-02 6 5 4 622.80 644.00 27.97 o 0.2320E-03 7 5 4 229.46 215.17 25.18 o 0.7049E-03 8 5 4 501.45 507.49 16.47 o 0.3569E-03 9 5 4 835.97 882.20 32.30 o 0.1447E-03 10 5 4 209.32 202.35 13.22 o 0.1136E-02 11 5 4 2.20 2.89 5.36 o 0.2027E-01 12 5 4 54.97 50.25 6.59 o 0.5487E-02 13 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