data_I # 1188_CH2G in P-1 _audit_creation_date "11-10-02" _audit_creation_method CRYSTALS _cell_length_a 6.2022(4) _cell_angle_alpha 98.410(5) _cell_length_b 7.5220(4) _cell_angle_beta 94.425(5) _cell_length_c 24.7673(15) _cell_angle_gamma 94.200(5) # NOTE FO on scale of Fc, 0.12385 # 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 18.96 0.00 0.98 l 0.0000E+00 2 0 0 520.15 539.67 5.65 o 0.9115E-03 3 0 0 1.55 0.32 1.76 o 0.2891E+00 4 0 0 6.72 7.56 2.33 o 0.1093E+00 5 0 0 69.54 74.67 4.85 o 0.1343E-01 6 0 0 18.15 17.88 4.55 o 0.3287E-01 7 0 0 141.00 123.15 6.46 o 0.6563E-02 -7 1 0 15.78 15.09 2.61 o 0.6650E-01 -6 1 0 115.15 123.45 6.29 o 0.7138E-02 -5 1 0 168.96 166.84 10.66 o 0.3632E-02 -4 1 0 -5.59 0.80 2.68 o 0.1192E+00 -3 1 0 118.72 111.28 4.35 o 0.8965E-02 -2 1 0 98.62 101.26 3.87 o 0.1077E-01 -1 1 0 15316.85 16624.13 41.80 o 0.1335E-05 0 1 0 1402.24 0.00 6.09 l 0.0000E+00 1 1 0 156.42 162.54 1.90 o 0.6438E-02 2 1 0 1.83 0.05 0.73 o 0.1181E+01 3 1 0 3.80 1.46 1.82 o 0.2259E+00 4 1 0 29.55 29.04 2.76 o 0.4099E-01 5 1 0 -2.11 5.57 2.28 o 0.1341E+00 6 1 0 64.25 62.79 9.37 o 0.7674E-02 7 1 0 31.76 28.32 4.33 o 0.2800E-01 -7 2 0 114.20 110.97 6.06 o 0.7854E-02 -6 2 0 20.20 23.89 3.65 o 0.3856E-01 -5 2 0 41.98 43.36 4.64 o 0.2090E-01 -4 2 0 100.31 104.77 7.77 o 0.7075E-02 -3 2 0 750.41 661.25 9.51 o 0.5627E-03 -2 2 0 49.21 40.30 2.47 o 0.3062E-01 -1 2 0 9264.74 9154.50 22.00 o 0.4108E-05 0 2 0 3043.53 3004.62 10.48 o 0.3664E-04 1 2 0 2563.20 2459.10 15.79 o 0.5255E-04 2 2 0 209.39 181.46 3.84 o 0.4733E-02 3 2 0 30.99 28.14 4.04 o 0.3030E-01 4 2 0 228.20 260.30 11.36 o 0.2338E-02 5 2 0 43.32 42.28 3.58 o 0.2566E-01 6 2 0 162.52 164.22 13.90 o 0.2864E-02 7 2 0 -6.29 0.67 4.03 o 0.5701E-01 -7 3 0 33.30 31.52 4.10 o 0.2816E-01 -6 3 0 76.43 71.27 5.22 o 0.1278E-01 -5 3 0 10.11 12.59 2.64 o 0.7612E-01 -4 3 0 -1.62 0.00 3.10 o 0.1013E+00 -3 3 0 985.89 927.26 13.81 o 0.3138E-03 -2 3 0 709.95 630.90 8.42 o 0.6196E-03 -1 3 0 873.19 776.80 6.65 o 0.4369E-03 0 3 0 106.99 113.24 2.69 o 0.1033E-01 1 3 0 31.76 26.39 2.87 o 0.4101E-01 2 3 0 10.83 15.12 1.74 o 0.9696E-01 3 3 0 23.76 28.29 3.92 o 0.3268E-01 4 3 0 6.03 6.62 2.25 o 0.1201E+00 5 3 0 15.83 22.42 3.47 o 0.4324E-01 6 3 0 38.92 21.22 6.82 o 0.1614E-01 -7 4 0 7.05 7.70 2.06 o 0.1233E+00 -6 4 0 28.63 27.81 3.70 o 0.3359E-01 -5 4 0 12.39 16.51 2.08 o 0.8036E-01 -4 4 0 181.80 190.89 10.85 o 0.3226E-02 -3 4 0 -3.47 0.91 3.14 o 0.9294E-01 -2 4 0 362.46 340.51 7.73 o 0.1747E-02 -1 4 0 387.01 350.93 7.60 o 0.1644E-02 0 4 0 340.36 328.56 6.79 o 0.1915E-02 1 4 0 95.91 89.81 3.56 o 0.1224E-01 2 4 0 101.53 93.84 4.99 o 0.1014E-01 3 4 0 149.50 128.74 7.39 o 0.5770E-02 4 4 0 -3.84 3.25 2.62 o 0.1164E+00 5 4 0 1.68 1.14 3.93 o 0.4640E-01 6 4 0 29.03 27.88 5.92 o 0.1952E-01 -6 5 0 51.99 57.81 3.67 o 0.2007E-01 -5 5 0 48.77 59.03 4.22 o 0.1856E-01 -4 5 0 166.00 170.14 5.70 o 0.5102E-02 -3 5 0 524.15 535.84 18.03 o 0.7217E-03 -2 5 0 30.41 37.17 4.05 o 0.2700E-01 -1 5 0 1396.72 1321.00 18.05 o 0.1638E-03 0 5 0 317.70 321.08 7.90 o 0.1966E-02 1 5 0 342.35 332.77 8.26 o 0.1811E-02 2 5 0 40.55 32.68 3.50 o 0.3013E-01 3 5 0 -1.63 0.53 1.93 o 0.2392E+00 4 5 0 8.46 6.67 3.02 o 0.7782E-01 5 5 0 1.59 1.99 3.24 o 0.7221E-01 -6 6 0 63.91 47.71 4.73 o 0.1769E-01 -5 6 0 11.24 9.25 2.44 o 0.8984E-01 -4 6 0 236.68 231.94 7.19 o 0.3119E-02 -3 6 0 19.39 20.84 3.03 o 0.4903E-01 -2 6 0 207.64 219.57 7.11 o 0.3472E-02 -1 6 0 0.86 2.81 1.14 o 0.6425E-01 0 6 0 594.76 603.60 11.75 o 0.6885E-03 1 6 0 300.70 320.59 10.98 o 0.1807E-02 2 6 0 -15.08 0.11 4.99 o 0.3636E-01 3 6 0 39.54 36.09 6.03 o 0.1706E-01 4 6 0 26.29 17.54 4.53 o 0.3150E-01 -5 7 0 72.61 63.55 3.60 o 0.1717E-01 -4 7 0 25.00 36.95 2.73 o 0.3736E-01 -3 7 0 99.40 83.79 5.53 o 0.1033E-01 -2 7 0 25.46 34.25 5.56 o 0.2039E-01 -1 7 0 181.35 198.19 9.03 o 0.3558E-02 0 7 0 29.07 29.76 3.46 o 0.3453E-01 1 7 0 4.73 2.56 5.34 o 0.3312E-01 2 7 0 0.32 0.24 4.94 o 0.4204E-03 3 7 0 1.66 4.77 4.47 o 0.1693E-01 4 7 0 9.86 12.46 4.11 o 0.4355E-01 -4 8 0 89.17 88.99 4.37 o 0.1172E-01 -3 8 0 -0.01 0.88 15.85 o 0.3960E-05 -2 8 0 6.96 6.27 3.14 o 0.7607E-01 -1 8 0 19.05 17.40 4.06 o 0.3818E-01 0 8 0 143.98 149.42 8.85 o 0.4705E-02 1 8 0 1.94 0.03 2.85 o 0.1183E+00 2 8 0 80.36 77.03 6.53 o 0.1016E-01 3 8 0 0.26 1.13 3.30 o 0.2114E-02 -1 9 0 67.43 60.02 6.52 o 0.1185E-01 0 9 0 76.76 66.35 5.04 o 0.1359E-01 0 -9 1 24.77 23.86 3.47 o 0.3903E-01 1 -9 1 -0.28 3.94 3.30 o 0.2092E-02 2 -9 1 2.56 5.99 2.53 o 0.1132E+00 -3 -8 1 14.44 14.22 2.85 o 0.6343E-01 -2 -8 1 11.69 11.61 3.65 o 0.5139E-01 -1 -8 1 87.19 84.23 7.29 o 0.8647E-02 0 -8 1 9.03 15.78 3.69 o 0.4813E-01 1 -8 1 118.01 134.81 8.35 o 0.5542E-02 2 -8 1 63.93 60.79 6.37 o 0.1223E-01 3 -8 1 -2.80 1.23 2.24 o 0.1693E+00 4 -8 1 26.54 25.14 2.90 o 0.4378E-01 -4 -7 1 32.29 18.11 5.15 o 0.2550E-01 -3 -7 1 62.14 67.79 8.75 o 0.8251E-02 -2 -7 1 24.07 29.64 7.62 o 0.1352E-01 -1 -7 1 16.66 9.17 5.45 o 0.2793E-01 0 -7 1 7.56 0.40 3.61 o 0.6942E-01 1 -7 1 115.63 125.95 7.38 o 0.6361E-02 2 -7 1 12.48 14.19 4.58 o 0.3544E-01 3 -7 1 217.65 209.61 8.04 o 0.3373E-02 4 -7 1 165.58 165.72 6.56 o 0.4947E-02 5 -7 1 33.57 30.60 3.12 o 0.3557E-01 -5 -6 1 26.42 26.39 5.38 o 0.2278E-01 -4 -6 1 19.75 14.53 3.96 o 0.4093E-01 -3 -6 1 42.66 59.53 6.34 o 0.1334E-01 -2 -6 1 4.60 4.86 2.74 o 0.1006E+00 -1 -6 1 -3.78 0.52 2.83 o 0.1139E+00 0 -6 1 1151.97 1095.16 16.06 o 0.2321E-03 1 -6 1 10.61 12.07 2.44 o 0.8294E-01 2 -6 1 153.48 160.15 5.80 o 0.5499E-02 3 -6 1 -0.44 0.50 1.75 o 0.2644E-01 4 -6 1 200.35 191.60 6.67 o 0.4049E-02 5 -6 1 22.67 16.45 2.72 o 0.5727E-01 6 -6 1 58.16 52.05 4.53 o 0.1804E-01 -5 -5 1 56.85 65.09 9.93 o 0.7126E-02 -4 -5 1 214.78 233.50 9.69 o 0.2844E-02 -3 -5 1 40.70 37.99 3.63 o 0.2731E-01 -2 -5 1 54.43 50.74 3.39 o 0.2239E-01 -1 -5 1 164.11 146.41 6.55 o 0.5454E-02 0 -5 1 39.86 30.44 3.14 o 0.3382E-01 1 -5 1 33.76 32.88 3.13 o 0.3424E-01 2 -5 1 54.93 56.68 5.83 o 0.1419E-01 3 -5 1 6.03 8.13 3.43 o 0.6406E-01 4 -5 1 -0.70 1.17 1.24 o 0.1024E+00 5 -5 1 2.04 3.08 2.36 o 0.1447E+00 6 -5 1 0.07 1.70 4.15 o 0.8414E-03 -6 -4 1 15.12 12.55 4.97 o 0.3147E-01 -5 -4 1 50.80 41.84 7.12 o 0.1276E-01 -4 -4 1 0.10 1.83 3.22 o 0.2314E-02 -3 -4 1 12.08 16.86 2.84 o 0.6164E-01 -2 -4 1 35.06 32.78 3.44 o 0.3170E-01 -1 -4 1 1076.20 909.38 10.08 o 0.3121E-03 0 -4 1 85.53 64.94 3.37 o 0.1632E-01 1 -4 1 845.83 824.18 10.93 o 0.4034E-03 2 -4 1 707.41 679.99 9.76 o 0.5635E-03 3 -4 1 355.45 343.49 9.39 o 0.1667E-02 4 -4 1 110.83 98.77 8.62 o 0.6465E-02 5 -4 1 100.99 99.48 4.75 o 0.1000E-01 6 -4 1 26.27 27.40 3.80 o 0.3353E-01 7 -4 1 18.87 14.06 2.89 o 0.5963E-01 -6 -3 1 59.61 75.79 8.96 o 0.7756E-02 -5 -3 1 134.03 138.59 7.74 o 0.5538E-02 -4 -3 1 240.76 235.48 9.62 o 0.2714E-02 -3 -3 1 646.93 595.83 11.80 o 0.6663E-03 -2 -3 1 1896.59 1644.60 13.57 o 0.1056E-03 -1 -3 1 2064.28 1975.60 12.04 o 0.8013E-04 0 -3 1 134.98 132.96 3.19 o 0.7911E-02 1 -3 1 2414.05 2213.14 12.52 o 0.6270E-04 2 -3 1 474.91 440.31 7.53 o 0.1169E-02 3 -3 1 25.29 29.49 2.79 o 0.4193E-01 4 -3 1 89.71 89.10 7.63 o 0.8025E-02 5 -3 1 75.24 75.54 4.78 o 0.1315E-01 6 -3 1 0.58 0.69 1.77 o 0.2543E-01 7 -3 1 8.20 7.45 2.16 o 0.1161E+00 -7 -2 1 10.70 9.60 4.40 o 0.4072E-01 -6 -2 1 0.67 3.35 2.49 o 0.6410E-02 -5 -2 1 5.23 7.72 2.25 o 0.1162E+00 -4 -2 1 54.27 47.71 4.85 o 0.1814E-01 -3 -2 1 32.70 25.01 3.36 o 0.3706E-01 -2 -2 1 2960.13 2693.05 13.36 o 0.4274E-04 -1 -2 1 652.80 664.39 7.15 o 0.6217E-03 0 -2 1 760.91 748.67 5.73 o 0.4993E-03 1 -2 1 518.45 475.49 5.85 o 0.1051E-02 2 -2 1 1.83 3.52 1.57 o 0.2522E+00 3 -2 1 81.82 81.98 3.39 o 0.1412E-01 4 -2 1 52.33 63.93 6.15 o 0.1290E-01 5 -2 1 29.71 31.62 4.42 o 0.2665E-01 6 -2 1 12.64 12.49 3.70 o 0.4927E-01 7 -2 1 3.32 6.33 2.42 o 0.1171E+00 -7 -1 1 7.57 4.21 4.79 o 0.3894E-01 -6 -1 1 -6.36 0.39 3.51 o 0.7393E-01 -5 -1 1 1.26 0.17 2.47 o 0.1573E+00 -4 -1 1 87.30 92.68 5.51 o 0.1016E-01 -3 -1 1 48.40 32.32 3.24 o 0.3026E-01 -2 -1 1 0.78 0.02 0.59 o 0.8056E+00 -1 -1 1 13027.88 14385.73 21.69 o 0.1801E-05 0 -1 1 2843.09 0.00 8.62 l 0.0000E+00 1 -1 1 7707.64 7922.10 29.25 o 0.5598E-05 2 -1 1 816.77 770.47 8.59 o 0.4536E-03 3 -1 1 749.14 738.71 9.25 o 0.4984E-03 4 -1 1 45.28 50.56 4.15 o 0.2083E-01 5 -1 1 65.14 67.12 5.51 o 0.1325E-01 6 -1 1 2.54 0.02 2.76 o 0.1246E+00 7 -1 1 33.64 38.26 3.88 o 0.2707E-01 -7 0 1 209.97 197.55 7.99 o 0.3598E-02 -6 0 1 8.47 12.41 3.23 o 0.6150E-01 -5 0 1 56.01 61.91 3.72 o 0.1868E-01 -4 0 1 17.54 22.09 2.49 o 0.5703E-01 -3 0 1 9.18 6.46 2.06 o 0.1251E+00 -2 0 1 3.95 5.57 1.16 o 0.2571E+00 -1 0 1 973.46 0.00 5.50 l 0.0000E+00 1 0 1 2295.09 0.00 9.29 l 0.0000E+00 2 0 1 411.81 426.99 4.32 o 0.1372E-02 3 0 1 137.02 121.89 4.85 o 0.7600E-02 4 0 1 262.39 264.52 6.92 o 0.2672E-02 5 0 1 1.59 0.34 2.19 o 0.1937E+00 6 0 1 6.49 8.64 4.10 o 0.4784E-01 7 0 1 11.41 9.06 2.85 o 0.7536E-01 -7 1 1 81.61 72.49 4.65 o 0.1335E-01 -6 1 1 42.80 45.06 4.69 o 0.2027E-01 -5 1 1 89.87 90.61 7.84 o 0.7749E-02 -4 1 1 19.71 23.74 3.06 o 0.4579E-01 -3 1 1 1.92 2.07 1.87 o 0.2218E+00 -2 1 1 2257.74 2187.75 13.76 o 0.6634E-04 -1 1 1 370.02 363.45 6.16 o 0.1680E-02 0 1 1 525.51 0.00 4.35 l 0.0000E+00 1 1 1 1.44 0.51 0.67 o 0.1175E+01 2 1 1 284.43 324.22 3.16 o 0.2292E-02 3 1 1 742.17 691.69 10.72 o 0.5318E-03 4 1 1 34.67 26.11 4.05 o 0.3029E-01 5 1 1 70.61 67.48 4.44 o 0.1500E-01 6 1 1 37.48 39.24 8.31 o 0.1083E-01 7 1 1 3.38 0.07 2.33 o 0.1666E+00 -7 2 1 157.82 136.04 6.98 o 0.5644E-02 -6 2 1 4.98 3.30 2.95 o 0.9373E-01 -5 2 1 140.45 140.48 7.91 o 0.5338E-02 -4 2 1 165.27 164.34 9.47 o 0.4044E-02 -3 2 1 0.93 0.01 1.02 o 0.2276E+00 -2 2 1 981.23 935.59 10.33 o 0.3199E-03 -1 2 1 4082.02 4041.15 13.50 o 0.2059E-04 0 2 1 94.00 102.86 2.32 o 0.1208E-01 1 2 1 293.96 313.96 3.55 o 0.2323E-02 2 2 1 10.47 10.11 1.46 o 0.1337E+00 3 2 1 407.09 351.69 12.95 o 0.1357E-02 4 2 1 869.56 822.36 21.31 o 0.3509E-03 5 2 1 165.31 182.78 6.38 o 0.4625E-02 6 2 1 63.70 73.97 9.50 o 0.7189E-02 7 2 1 8.29 4.90 2.60 o 0.1019E+00 -7 3 1 34.60 31.26 4.05 o 0.2836E-01 -6 3 1 4.68 5.37 2.38 o 0.1210E+00 -5 3 1 643.03 635.04 12.61 o 0.6170E-03 -4 3 1 75.57 71.23 6.99 o 0.1004E-01 -3 3 1 38.68 42.61 3.30 o 0.2772E-01 -2 3 1 2223.72 2062.97 14.69 o 0.7194E-04 -1 3 1 45.64 52.40 1.84 o 0.2847E-01 0 3 1 544.78 530.80 5.03 o 0.9104E-03 1 3 1 1338.49 1284.99 11.44 o 0.1798E-03 2 3 1 1939.93 1761.09 20.21 o 0.9382E-04 3 3 1 334.29 337.78 12.77 o 0.1541E-02 4 3 1 20.83 20.40 3.59 o 0.4127E-01 5 3 1 3.16 9.31 3.95 o 0.5168E-01 6 3 1 -10.17 0.12 4.95 o 0.3810E-01 -7 4 1 29.62 28.26 3.32 o 0.3637E-01 -6 4 1 93.17 99.23 5.92 o 0.9131E-02 -5 4 1 53.80 57.99 3.75 o 0.1961E-01 -4 4 1 12.65 9.30 4.08 o 0.4524E-01 -3 4 1 4.30 0.70 2.70 o 0.1217E+00 -2 4 1 23.82 18.83 2.59 o 0.5565E-01 -1 4 1 82.47 77.60 3.88 o 0.1393E-01 0 4 1 385.27 353.76 8.14 o 0.1613E-02 1 4 1 124.13 124.11 4.41 o 0.8059E-02 2 4 1 -2.84 0.73 2.16 o 0.1863E+00 3 4 1 410.94 388.92 11.80 o 0.1286E-02 4 4 1 121.68 137.22 7.34 o 0.5947E-02 5 4 1 181.97 232.49 11.24 o 0.2750E-02 6 4 1 13.91 15.73 4.29 o 0.3773E-01 -6 5 1 -2.13 0.99 1.92 o 0.2294E+00 -5 5 1 -1.56 4.28 2.51 o 0.1252E+00 -4 5 1 60.90 67.88 3.56 o 0.1752E-01 -3 5 1 22.37 21.45 4.93 o 0.2752E-01 -2 5 1 7.05 5.81 2.40 o 0.1122E+00 -1 5 1 267.29 270.30 8.34 o 0.2457E-02 0 5 1 707.78 682.54 11.64 o 0.5485E-03 1 5 1 2.44 1.14 1.61 o 0.2956E+00 2 5 1 117.53 118.84 6.54 o 0.7111E-02 3 5 1 210.00 217.58 7.25 o 0.3460E-02 4 5 1 65.17 84.68 5.44 o 0.1172E-01 5 5 1 23.32 28.51 6.19 o 0.1870E-01 -6 6 1 13.72 11.59 2.74 o 0.7143E-01 -5 6 1 -2.63 0.35 2.63 o 0.1335E+00 -4 6 1 32.96 34.81 3.27 o 0.3240E-01 -3 6 1 62.62 60.04 4.19 o 0.1722E-01 -2 6 1 51.10 52.01 3.28 o 0.2285E-01 -1 6 1 4.23 6.42 3.30 o 0.7241E-01 0 6 1 50.26 58.27 3.80 o 0.1979E-01 1 6 1 143.95 132.34 7.78 o 0.5558E-02 2 6 1 72.23 76.91 5.37 o 0.1219E-01 3 6 1 2.01 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