data_I # D:\DalamNegara\1341_C4 ACID\stru At 13: _audit_creation_date "12-06-04" _audit_creation_method CRYSTALS _cell_length_a 7.0937(7) _cell_angle_alpha 87.334(8) _cell_length_b 9.8687(10) _cell_angle_beta 73.475(8) _cell_length_c 11.2490(11) _cell_angle_gamma 75.174(8) loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' # NOTE FO on scale of Fc, 0.19414 # 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 1 0 0 288.59 0.00 3.33 l 0.0000E+00 2 0 0 789.39 746.44 8.90 o 0.3296E-03 3 0 0 167.91 121.27 2.09 o 0.5495E-02 4 0 0 61.21 57.88 1.61 o 0.1614E-01 5 0 0 35.25 38.83 1.53 o 0.2667E-01 6 0 0 13.89 13.54 1.08 o 0.8022E-01 7 0 0 1.14 0.06 0.70 o 0.1224E+01 8 0 0 49.24 36.59 2.86 o 0.2232E-01 -7 1 0 0.44 2.08 0.58 o 0.5660E+00 -6 1 0 605.49 620.71 6.74 o 0.4995E-03 -5 1 0 198.29 219.95 4.15 o 0.2831E-02 -4 1 0 182.30 186.95 2.90 o 0.3482E-02 -3 1 0 75.26 54.16 1.42 o 0.1533E-01 -2 1 0 1.12 0.05 0.35 o 0.2110E+01 -1 1 0 270.86 236.49 2.83 o 0.2232E-02 0 1 0 308.97 0.00 2.59 l 0.0000E+00 1 1 0 1288.71 0.00 10.99 l 0.0000E+00 2 1 0 1836.44 1925.53 17.97 o 0.6350E-04 3 1 0 5.24 1.66 0.45 o 0.4239E+00 4 1 0 111.57 69.18 2.33 o 0.1045E-01 5 1 0 59.87 63.80 2.28 o 0.1463E-01 6 1 0 0.79 0.39 0.32 o 0.1421E+01 7 1 0 61.52 57.25 2.36 o 0.1615E-01 8 1 0 1.29 2.51 0.65 o 0.4114E+00 -7 2 0 4.08 3.95 0.70 o 0.2831E+00 -6 2 0 157.87 161.26 3.75 o 0.4246E-02 -5 2 0 8.62 13.10 2.16 o 0.7475E-01 -4 2 0 12.95 20.25 0.95 o 0.6297E-01 -3 2 0 1061.74 1043.94 8.42 o 0.1832E-03 -2 2 0 131.96 137.35 1.80 o 0.5544E-02 -1 2 0 72.27 64.66 1.68 o 0.1336E-01 0 2 0 1.82 7.64 0.65 o 0.2072E+00 1 2 0 119.24 138.06 2.00 o 0.5634E-02 2 2 0 221.29 247.82 2.87 o 0.2330E-02 3 2 0 116.92 107.61 2.02 o 0.7538E-02 4 2 0 90.50 95.01 2.13 o 0.9108E-02 5 2 0 11.20 12.50 1.28 o 0.8898E-01 6 2 0 21.50 21.39 1.13 o 0.5203E-01 7 2 0 2.79 1.32 0.86 o 0.4832E+00 8 2 0 9.03 8.54 1.23 o 0.1200E+00 -7 3 0 3.40 3.41 0.96 o 0.2803E+00 -6 3 0 1.30 0.32 0.87 o 0.8017E+00 -5 3 0 283.52 286.72 5.20 o 0.1773E-02 -4 3 0 163.97 153.88 4.22 o 0.4161E-02 -3 3 0 58.44 61.68 1.97 o 0.1527E-01 -2 3 0 1400.63 1171.90 12.39 o 0.1334E-03 -1 3 0 515.43 476.27 5.17 o 0.7195E-03 0 3 0 86.19 80.54 1.76 o 0.1049E-01 1 3 0 300.49 294.20 3.15 o 0.1715E-02 2 3 0 181.74 188.75 2.31 o 0.3485E-02 3 3 0 13.21 16.34 0.71 o 0.7916E-01 4 3 0 277.94 233.14 4.47 o 0.2224E-02 5 3 0 35.09 44.21 2.09 o 0.2231E-01 6 3 0 180.73 211.32 2.95 o 0.3100E-02 7 3 0 -0.55 0.04 0.69 o 0.8283E+00 8 3 0 10.90 12.19 1.28 o 0.9137E-01 -6 4 0 47.93 48.11 2.83 o 0.1924E-01 -5 4 0 4.06 6.47 0.95 o 0.1787E+00 -4 4 0 38.62 47.63 2.14 o 0.2068E-01 -3 4 0 42.42 38.78 1.62 o 0.2507E-01 -2 4 0 386.96 297.35 5.37 o 0.1364E-02 -1 4 0 587.07 498.81 5.98 o 0.6246E-03 0 4 0 447.83 440.79 5.95 o 0.8667E-03 1 4 0 10.16 6.73 0.60 o 0.1587E+00 2 4 0 1.30 2.24 0.35 o 0.6301E+00 3 4 0 240.58 211.76 2.90 o 0.2612E-02 4 4 0 47.20 48.02 1.86 o 0.2089E-01 5 4 0 26.39 31.10 1.58 o 0.3519E-01 6 4 0 72.40 75.13 1.97 o 0.1212E-01 7 4 0 142.80 158.66 4.00 o 0.4493E-02 8 4 0 1.87 0.77 0.88 o 0.6278E+00 -6 5 0 0.62 0.70 0.85 o 0.3076E+00 -5 5 0 17.02 21.15 1.59 o 0.5164E-01 -4 5 0 25.09 30.01 1.33 o 0.3730E-01 -3 5 0 42.85 47.87 1.72 o 0.2081E-01 -2 5 0 111.28 110.04 2.55 o 0.7100E-02 -1 5 0 19.90 20.23 1.08 o 0.5686E-01 0 5 0 160.68 166.73 3.38 o 0.3953E-02 1 5 0 105.54 71.12 2.56 o 0.1028E-01 2 5 0 63.04 59.18 1.40 o 0.1531E-01 3 5 0 35.49 44.31 1.24 o 0.2382E-01 4 5 0 46.71 52.88 2.23 o 0.1862E-01 5 5 0 0.37 0.27 0.53 o 0.1592E+01 6 5 0 0.41 0.26 0.69 o 0.9636E+00 7 5 0 31.25 32.98 1.62 o 0.3040E-01 8 5 0 4.32 3.87 0.95 o 0.2532E+00 -5 6 0 2.47 2.16 1.65 o 0.2197E+00 -4 6 0 48.27 42.06 2.90 o 0.1977E-01 -3 6 0 1.37 1.66 0.68 o 0.5849E+00 -2 6 0 0.77 1.08 0.38 o 0.8620E+00 -1 6 0 0.15 0.08 0.63 o 0.1533E+01 0 6 0 110.17 132.19 2.73 o 0.5913E-02 1 6 0 1.12 0.22 0.63 o 0.1144E+01 2 6 0 13.41 7.66 0.72 o 0.1162E+00 3 6 0 128.53 130.75 2.53 o 0.5680E-02 4 6 0 150.90 163.69 3.61 o 0.4279E-02 5 6 0 111.14 117.37 2.59 o 0.6735E-02 6 6 0 13.43 12.41 1.88 o 0.7203E-01 7 6 0 6.09 5.53 0.90 o 0.1758E+00 -5 7 0 10.49 4.90 1.84 o 0.1149E+00 -4 7 0 289.92 290.83 7.83 o 0.1680E-02 -3 7 0 182.24 192.70 5.00 o 0.3260E-02 -2 7 0 17.81 14.92 1.26 o 0.6646E-01 -1 7 0 103.94 119.58 3.40 o 0.6552E-02 0 7 0 22.49 23.77 1.26 o 0.4380E-01 1 7 0 187.44 198.76 4.02 o 0.3121E-02 2 7 0 9.40 11.59 0.80 o 0.9994E-01 3 7 0 0.38 0.07 0.42 o 0.2229E+01 4 7 0 220.28 202.39 5.26 o 0.2795E-02 5 7 0 313.83 336.05 4.25 o 0.1449E-02 6 7 0 4.92 5.18 1.00 o 0.2016E+00 7 7 0 4.31 5.11 0.91 o 0.2141E+00 -4 8 0 2.72 3.16 1.66 o 0.1920E+00 -3 8 0 29.39 34.20 2.89 o 0.2664E-01 -2 8 0 111.79 118.95 3.92 o 0.6265E-02 -1 8 0 241.46 243.15 5.81 o 0.2198E-02 0 8 0 40.84 41.42 2.22 o 0.2278E-01 1 8 0 100.66 113.23 3.42 o 0.6992E-02 2 8 0 14.19 18.76 1.22 o 0.6077E-01 3 8 0 5.17 3.93 0.65 o 0.2618E+00 4 8 0 280.75 261.70 4.72 o 0.1967E-02 5 8 0 201.66 200.46 6.19 o 0.2773E-02 6 8 0 127.70 118.25 3.70 o 0.5985E-02 7 8 0 9.61 13.34 1.02 o 0.8992E-01 -3 9 0 2.73 3.91 4.53 o 0.4285E-01 -2 9 0 14.30 16.96 2.71 o 0.4720E-01 -1 9 0 323.55 329.60 8.17 o 0.1340E-02 0 9 0 119.48 120.65 3.90 o 0.5975E-02 1 9 0 10.77 9.63 1.11 o 0.1065E+00 2 9 0 0.60 1.62 0.56 o 0.6175E+00 3 9 0 8.83 13.18 1.28 o 0.8416E-01 4 9 0 67.22 64.92 5.41 o 0.1035E-01 5 9 0 1.77 1.05 1.99 o 0.1915E+00 6 9 0 1.91 2.13 1.13 o 0.3620E+00 -2 10 0 -1.46 0.97 3.31 o 0.6911E-01 -1 10 0 -0.51 1.97 1.29 o 0.7754E-01 0 10 0 132.91 144.46 4.60 o 0.4838E-02 1 10 0 93.64 91.82 4.00 o 0.8306E-02 2 10 0 105.53 103.86 6.34 o 0.6018E-02 3 10 0 55.02 57.25 4.78 o 0.1236E-01 4 10 0 15.74 14.52 2.75 o 0.4862E-01 5 10 0 18.33 14.24 1.82 o 0.6265E-01 6 10 0 -0.08 0.21 1.07 o 0.1887E+00 -1 11 0 5.29 2.49 2.43 o 0.1170E+00 0 11 0 14.22 9.70 2.05 o 0.7591E-01 1 11 0 1.54 1.61 1.38 o 0.3205E+00 2 11 0 0.47 3.64 1.12 o 0.4872E-01 3 11 0 67.68 76.26 4.59 o 0.9902E-02 4 11 0 25.21 22.81 2.80 o 0.3515E-01 5 11 0 5.68 2.19 1.56 o 0.1961E+00 -5 -11 1 11.11 12.75 1.58 o 0.8391E-01 -4 -11 1 2.99 0.00 1.62 o 0.2930E+00 -3 -11 1 25.18 25.44 3.00 o 0.3165E-01 -2 -11 1 18.31 21.58 2.78 o 0.3932E-01 -1 -11 1 7.71 3.69 2.08 o 0.1166E+00 0 -11 1 36.31 39.94 3.14 o 0.2221E-01 1 -11 1 11.71 9.01 2.98 o 0.5813E-01 -6 -10 1 3.11 1.42 1.16 o 0.3286E+00 -5 -10 1 6.02 3.34 1.29 o 0.1980E+00 -4 -10 1 3.38 7.46 1.91 o 0.1153E+00 -3 -10 1 0.06 1.29 3.92 o 0.1058E-02 -2 -10 1 8.18 12.17 2.23 o 0.7098E-01 -1 -10 1 58.56 62.96 4.74 o 0.1177E-01 0 -10 1 0.22 0.28 1.07 o 0.1821E+00 1 -10 1 -1.51 0.49 1.23 o 0.4709E+00 2 -10 1 3.31 1.57 3.61 o 0.6690E-01 -6 -9 1 22.80 18.77 1.88 o 0.5085E-01 -5 -9 1 85.68 72.90 3.70 o 0.1053E-01 -4 -9 1 6.08 5.03 1.55 o 0.1409E+00 -3 -9 1 105.32 106.33 3.59 o 0.7104E-02 -2 -9 1 39.67 40.61 1.96 o 0.2372E-01 -1 -9 1 32.67 41.15 2.54 o 0.2356E-01 0 -9 1 440.82 432.90 7.89 o 0.8582E-03 1 -9 1 7.28 9.33 1.57 o 0.1027E+00 2 -9 1 10.38 8.64 1.47 o 0.1061E+00 3 -9 1 4.31 2.25 2.71 o 0.1026E+00 -7 -8 1 67.27 59.05 2.06 o 0.1523E-01 -6 -8 1 28.36 30.03 1.81 o 0.3546E-01 -5 -8 1 26.19 23.80 2.36 o 0.3600E-01 -4 -8 1 10.96 11.82 1.08 o 0.9206E-01 -3 -8 1 103.00 100.08 2.48 o 0.8032E-02 -2 -8 1 33.86 25.61 2.06 o 0.3483E-01 -1 -8 1 1.73 0.23 0.89 o 0.7528E+00 0 -8 1 8.97 11.18 2.25 o 0.7414E-01 1 -8 1 871.16 845.96 9.61 o 0.2729E-03 2 -8 1 303.70 296.18 5.69 o 0.1622E-02 3 -8 1 56.04 53.54 3.01 o 0.1593E-01 4 -8 1 23.17 22.86 2.99 o 0.3505E-01 -7 -7 1 45.30 36.62 2.38 o 0.2384E-01 -6 -7 1 37.59 32.83 2.11 o 0.2874E-01 -5 -7 1 274.87 290.08 4.67 o 0.1816E-02 -4 -7 1 236.01 235.60 3.56 o 0.2419E-02 -3 -7 1 0.48 0.77 0.41 o 0.1370E+01 -2 -7 1 -1.33 0.05 0.79 o 0.1024E+01 -1 -7 1 35.52 39.43 1.78 o 0.2640E-01 0 -7 1 18.21 20.10 1.48 o 0.5346E-01 1 -7 1 16.01 14.13 1.78 o 0.6380E-01 2 -7 1 636.34 648.74 7.00 o 0.4525E-03 3 -7 1 25.07 22.48 1.72 o 0.4198E-01 4 -7 1 15.53 6.05 3.47 o 0.5119E-01 5 -7 1 1.02 4.60 1.50 o 0.2125E+00 -7 -6 1 8.45 6.43 0.92 o 0.1534E+00 -6 -6 1 13.88 12.07 1.16 o 0.8648E-01 -5 -6 1 147.89 159.32 3.03 o 0.4466E-02 -4 -6 1 131.25 133.72 3.95 o 0.5284E-02 -3 -6 1 151.76 161.17 2.85 o 0.4451E-02 -2 -6 1 29.23 21.32 1.06 o 0.4406E-01 -1 -6 1 580.08 570.50 7.27 o 0.5476E-03 0 -6 1 23.74 32.82 1.54 o 0.3417E-01 1 -6 1 24.81 30.85 1.39 o 0.3642E-01 2 -6 1 40.42 47.82 1.67 o 0.2094E-01 3 -6 1 40.86 41.83 1.30 o 0.2446E-01 4 -6 1 20.44 20.62 2.53 o 0.4248E-01 5 -6 1 24.78 24.16 3.35 o 0.3178E-01 6 -6 1 18.83 12.86 2.03 o 0.6031E-01 -8 -5 1 7.19 5.99 1.30 o 0.1515E+00 -7 -5 1 14.77 20.07 1.40 o 0.5614E-01 -6 -5 1 3.99 5.69 0.73 o 0.2090E+00 -5 -5 1 2.51 2.96 0.79 o 0.3547E+00 -4 -5 1 464.26 463.07 9.46 o 0.7743E-03 -3 -5 1 402.82 442.28 4.34 o 0.9314E-03 -2 -5 1 155.43 137.12 2.55 o 0.5104E-02 -1 -5 1 3798.59 3423.37 23.01 o 0.1860E-04 0 -5 1 -1.09 0.01 0.81 o 0.1074E+01 1 -5 1 111.89 123.31 3.48 o 0.6021E-02 2 -5 1 49.62 41.75 1.56 o 0.2239E-01 3 -5 1 89.78 83.27 2.46 o 0.9932E-02 4 -5 1 -0.68 0.00 0.63 o 0.7877E+00 5 -5 1 26.18 21.52 2.43 o 0.3964E-01 6 -5 1 17.97 17.40 2.62 o 0.4549E-01 -8 -4 1 12.89 13.23 1.22 o 0.7961E-01 -7 -4 1 151.65 181.62 5.03 o 0.3678E-02 -6 -4 1 110.99 120.02 2.84 o 0.6436E-02 -5 -4 1 2.56 5.02 0.74 o 0.2396E+00 -4 -4 1 19.74 19.03 1.54 o 0.5302E-01 -3 -4 1 28.33 22.36 1.02 o 0.4391E-01 -2 -4 1 1.13 3.49 0.49 o 0.3867E+00 -1 -4 1 188.88 160.22 2.79 o 0.4062E-02 0 -4 1 4.95 1.76 0.75 o 0.3950E+00 1 -4 1 373.72 293.28 5.59 o 0.1419E-02 2 -4 1 12.76 15.06 1.05 o 0.7637E-01 3 -4 1 0.13 0.83 0.86 o 0.3392E+00 4 -4 1 3.76 3.39 0.91 o 0.2827E+00 5 -4 1 13.17 10.68 1.08 o 0.9512E-01 6 -4 1 5.33 4.90 1.41 o 0.1788E+00 7 -4 1 11.17 9.95 1.67 o 0.8840E-01 -8 -3 1 0.95 0.78 0.43 o 0.7238E+00 -7 -3 1 19.83 16.51 1.99 o 0.5299E-01 -6 -3 1 34.57 37.83 1.54 o 0.2822E-01 -5 -3 1 1.01 0.41 0.70 o 0.1060E+01 -4 -3 1 10.08 8.52 0.97 o 0.1354E+00 -3 -3 1 22.00 24.87 0.98 o 0.4662E-01 -2 -3 1 321.52 296.36 2.89 o 0.1605E-02 -1 -3 1 4.71 0.13 0.61 o 0.6022E+00 0 -3 1 81.25 54.65 1.90 o 0.1479E-01 1 -3 1 425.88 389.64 5.06 o 0.1025E-02 2 -3 1 2140.88 1811.26 15.77 o 0.5924E-04 3 -3 1 15.93 13.27 1.25 o 0.7370E-01 4 -3 1 11.40 10.72 1.20 o 0.9500E-01 5 -3 1 60.26 67.07 1.87 o 0.1458E-01 6 -3 1 12.32 9.86 1.69 o 0.8616E-01 7 -3 1 5.59 3.48 0.83 o 0.2495E+00 -8 -2 1 4.76 2.77 0.95 o 0.3057E+00 -7 -2 1 1.50 3.68 1.17 o 0.2527E+00 -6 -2 1 14.57 18.32 1.14 o 0.6096E-01 -5 -2 1 2.45 3.40 0.75 o 0.3236E+00 -4 -2 1 8.35 6.99 0.89 o 0.1461E+00 -3 -2 1 212.06 243.91 2.96 o 0.2555E-02 -2 -2 1 362.69 322.93 3.47 o 0.1385E-02 -1 -2 1 91.33 92.76 2.27 o 0.8849E-02 0 -2 1 74.92 89.31 1.82 o 0.1013E-01 1 -2 1 210.30 182.38 2.65 o 0.3331E-02 2 -2 1 592.75 537.86 4.72 o 0.5870E-03 3 -2 1 782.74 741.87 6.62 o 0.3406E-03 4 -2 1 30.71 39.44 1.34 o 0.2864E-01 5 -2 1 1179.21 1192.26 14.86 o 0.1500E-03 6 -2 1 11.99 7.49 1.26 o 0.1139E+00 7 -2 1 0.46 0.88 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