data_I # 1144_SH1 in P2(1)/n _audit_creation_date "11-07-25" _audit_creation_method CRYSTALS _cell_length_a 6.7013(3) _cell_angle_alpha 90 _cell_length_b 15.8951(7) _cell_angle_beta 93.181(4) _cell_length_c 17.3891(7) _cell_angle_gamma 90 # NOTE FO on scale of Fc, 0.29705 # 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 87930.11 95130.02 153.27 o 0.1053E-07 4 0 0 24732.46 28790.14 113.99 o 0.2017E-06 6 0 0 3645.48 3838.86 33.00 o 0.1043E-04 1 1 0 218.83 0.00 2.90 l 0.0000E+00 2 1 0 1687.21 1769.85 8.79 o 0.4422E-04 3 1 0 329.73 233.93 7.12 o 0.8687E-03 4 1 0 1397.74 991.95 16.21 o 0.9372E-04 5 1 0 10.27 13.38 2.00 o 0.2726E-01 6 1 0 108.28 114.22 4.20 o 0.2637E-02 7 1 0 8.44 5.47 1.95 o 0.4807E-01 8 1 0 131.06 131.71 4.49 o 0.2166E-02 0 2 0 17.37 0.00 0.82 l 0.0000E+00 1 2 0 1690.63 0.00 7.33 l 0.0000E+00 2 2 0 307.99 351.11 3.34 o 0.6486E-03 3 2 0 69.28 61.58 2.57 o 0.5104E-02 4 2 0 27.46 20.33 3.21 o 0.1383E-01 5 2 0 12.45 10.41 2.39 o 0.2851E-01 6 2 0 141.89 139.29 5.45 o 0.1963E-02 7 2 0 7.24 0.57 1.89 o 0.9231E-01 8 2 0 104.84 96.65 4.01 o 0.3001E-02 1 3 0 126.21 127.73 2.07 o 0.2351E-02 2 3 0 30.36 38.51 1.05 o 0.9982E-02 3 3 0 11.57 14.71 1.31 o 0.2641E-01 4 3 0 70.77 77.67 4.35 o 0.4069E-02 5 3 0 299.60 329.15 9.56 o 0.6587E-03 6 3 0 61.87 74.77 4.49 o 0.4330E-02 7 3 0 31.22 37.07 3.05 o 0.9323E-02 8 3 0 59.60 56.97 4.54 o 0.5260E-02 0 4 0 251.52 230.48 3.86 o 0.1043E-02 1 4 0 70.67 99.85 1.25 o 0.3574E-02 2 4 0 116.97 106.25 2.25 o 0.2789E-02 3 4 0 63.47 3.00 3.83 o 0.1289E-01 4 4 0 7.21 5.03 2.17 o 0.5043E-01 5 4 0 140.54 151.41 5.99 o 0.1832E-02 6 4 0 -0.43 0.85 1.09 o 0.1394E+00 7 4 0 3.19 1.29 2.13 o 0.1052E+00 8 4 0 26.81 29.22 2.95 o 0.1149E-01 1 5 0 1633.71 1673.63 6.96 o 0.4838E-04 2 5 0 620.82 655.01 6.51 o 0.2415E-03 3 5 0 11.96 11.21 1.70 o 0.3018E-01 4 5 0 57.92 52.07 3.57 o 0.5934E-02 5 5 0 79.20 84.62 4.60 o 0.3636E-02 6 5 0 26.78 31.83 4.18 o 0.9951E-02 7 5 0 7.19 9.30 2.23 o 0.3612E-01 0 6 0 324.14 305.65 5.24 o 0.7124E-03 1 6 0 23.85 29.67 1.71 o 0.1275E-01 2 6 0 24.02 36.98 2.07 o 0.1060E-01 3 6 0 152.33 160.88 5.57 o 0.1707E-02 4 6 0 235.30 240.84 7.84 o 0.9849E-03 5 6 0 196.74 245.59 7.33 o 0.1045E-02 6 6 0 12.66 13.91 3.17 o 0.2179E-01 7 6 0 17.22 11.71 3.20 o 0.2169E-01 1 7 0 91.20 93.71 4.54 o 0.3223E-02 2 7 0 573.08 541.07 12.52 o 0.2966E-03 3 7 0 511.00 113.34 14.77 o 0.8266E-03 4 7 0 510.60 472.19 12.35 o 0.3578E-03 5 7 0 9.80 1.88 1.71 o 0.6764E-01 6 7 0 159.38 161.63 6.60 o 0.1633E-02 7 7 0 2.48 0.56 1.25 o 0.2159E+00 0 8 0 8987.52 6799.12 43.93 o 0.2756E-05 1 8 0 6906.91 6912.68 54.31 o 0.3237E-05 2 8 0 7442.23 6940.66 56.89 o 0.3065E-05 3 8 0 1510.31 1454.32 21.01 o 0.5862E-04 4 8 0 958.60 878.43 18.58 o 0.1326E-03 5 8 0 146.67 159.82 6.48 o 0.1717E-02 6 8 0 368.68 340.20 9.92 o 0.5792E-03 7 8 0 105.02 55.98 4.20 o 0.4260E-02 1 9 0 226.81 214.20 8.68 o 0.1090E-02 2 9 0 70.57 74.33 5.24 o 0.4050E-02 3 9 0 12.24 5.76 3.26 o 0.3164E-01 4 9 0 225.74 239.74 9.46 o 0.9749E-03 5 9 0 20.12 19.09 3.76 o 0.1506E-01 6 9 0 0.66 0.09 0.94 o 0.3016E+00 7 9 0 -0.31 0.99 0.98 o 0.1854E+00 0 10 0 322.33 342.60 13.87 o 0.5788E-03 1 10 0 441.30 458.07 13.10 o 0.3921E-03 2 10 0 26.26 30.46 3.62 o 0.1073E-01 3 10 0 269.35 291.92 11.60 o 0.7429E-03 4 10 0 13.57 17.12 1.93 o 0.2161E-01 5 10 0 139.63 159.85 8.92 o 0.1628E-02 6 10 0 52.66 46.13 5.09 o 0.6075E-02 1 11 0 52.15 60.32 4.89 o 0.5225E-02 2 11 0 0.66 3.87 1.53 o 0.2327E-01 3 11 0 78.67 82.62 5.53 o 0.3578E-02 4 11 0 120.99 117.66 6.40 o 0.2318E-02 5 11 0 247.02 268.76 11.58 o 0.8218E-03 6 11 0 17.72 18.07 3.10 o 0.1725E-01 0 12 0 17.94 19.58 4.28 o 0.1440E-01 1 12 0 469.44 531.88 15.19 o 0.3226E-03 2 12 0 63.47 81.49 5.92 o 0.3801E-02 3 12 0 223.60 242.95 7.46 o 0.1003E-02 4 12 0 24.73 16.34 3.37 o 0.1595E-01 5 12 0 81.12 88.83 6.58 o 0.3220E-02 6 12 0 8.20 9.77 1.51 o 0.3752E-01 1 13 0 86.67 93.30 7.02 o 0.3002E-02 2 13 0 35.58 40.95 3.01 o 0.8410E-02 3 13 0 69.18 38.65 4.89 o 0.6094E-02 4 13 0 30.17 40.48 4.24 o 0.8200E-02 5 13 0 24.87 28.22 3.56 o 0.1149E-01 6 13 0 30.76 15.46 3.03 o 0.1539E-01 0 14 0 1042.20 1035.05 24.36 o 0.1033E-03 1 14 0 38.84 62.35 2.78 o 0.6069E-02 2 14 0 163.83 219.16 7.53 o 0.1229E-02 3 14 0 96.61 100.89 4.61 o 0.2975E-02 4 14 0 178.28 205.40 6.98 o 0.1273E-02 5 14 0 99.38 102.38 3.61 o 0.2974E-02 1 15 0 2.29 5.14 1.54 o 0.7535E-01 2 15 0 14.68 16.16 2.46 o 0.2080E-01 3 15 0 25.53 0.61 4.41 o 0.2329E-01 4 15 0 48.89 39.48 3.49 o 0.7509E-02 5 15 0 0.14 1.10 1.54 o 0.4083E-01 0 16 0 869.88 903.73 24.53 o 0.1306E-03 1 16 0 327.90 420.37 8.39 o 0.5048E-03 2 16 0 266.82 312.28 9.02 o 0.7276E-03 3 16 0 403.46 408.26 14.56 o 0.4446E-03 4 16 0 92.40 89.76 4.05 o 0.3338E-02 1 17 0 7.68 6.18 1.76 o 0.4858E-01 2 17 0 131.27 130.17 5.85 o 0.2112E-02 3 17 0 29.20 33.59 3.76 o 0.9694E-02 0 18 0 2.33 5.15 1.97 o 0.6750E-01 1 18 0 6.45 4.22 2.69 o 0.4938E-01 2 18 0 28.81 33.86 3.70 o 0.9721E-02 -7 0 1 156.69 140.25 9.52 o 0.1687E-02 -5 0 1 296.73 325.99 14.63 o 0.6172E-03 -3 0 1 2174.12 2186.38 22.99 o 0.2902E-04 -1 0 1 94.93 0.00 3.59 l 0.0000E+00 1 0 1 1074.08 0.00 7.79 l 0.0000E+00 3 0 1 1298.29 1252.89 17.34 o 0.7640E-04 5 0 1 42.01 37.62 4.81 o 0.7572E-02 7 0 1 30.33 31.33 4.48 o 0.9475E-02 -8 1 1 744.57 780.94 15.56 o 0.1742E-03 -7 1 1 263.43 253.54 8.68 o 0.8855E-03 -6 1 1 3359.68 3377.07 19.97 o 0.1299E-04 -5 1 1 832.96 900.99 14.23 o 0.1422E-03 -4 1 1 9755.73 10449.48 41.08 o 0.1506E-05 -3 1 1 1222.16 1098.56 10.80 o 0.9360E-04 -2 1 1 35411.43 36579.36 42.48 o 0.1023E-06 -1 1 1 17600.57 0.00 34.68 l 0.0000E+00 0 1 1 11852.18 0.00 29.10 l 0.0000E+00 1 1 1 14935.55 0.00 26.86 l 0.0000E+00 2 1 1 5023.74 5012.75 13.47 o 0.6059E-05 3 1 1 6143.70 5795.91 28.87 o 0.4415E-05 4 1 1 162.92 89.21 6.98 o 0.2414E-02 5 1 1 707.43 706.01 14.38 o 0.2012E-03 6 1 1 24.40 25.26 3.73 o 0.1231E-01 7 1 1 178.04 195.33 7.13 o 0.1329E-02 8 1 1 7.68 0.29 3.38 o 0.5378E-01 -8 2 1 191.53 206.44 8.06 o 0.1209E-02 -7 2 1 54.40 53.34 4.08 o 0.5800E-02 -6 2 1 481.36 483.78 7.56 o 0.3717E-03 -5 2 1 151.97 162.86 6.15 o 0.1670E-02 -4 2 1 649.42 689.55 9.99 o 0.2199E-03 -3 2 1 55.63 44.97 2.39 o 0.6955E-02 -2 2 1 533.95 534.40 3.98 o 0.3252E-03 -1 2 1 0.65 0.13 0.25 o 0.1090E+01 0 2 1 14.50 0.00 0.57 l 0.0000E+00 1 2 1 256.44 279.16 3.52 o 0.8740E-03 2 2 1 289.40 265.80 2.83 o 0.8672E-03 3 2 1 1169.57 1217.54 11.99 o 0.8483E-04 4 2 1 170.05 135.47 6.12 o 0.1840E-02 5 2 1 17.87 18.36 2.54 o 0.1826E-01 6 2 1 313.85 336.40 10.00 o 0.6299E-03 7 2 1 21.12 17.69 2.73 o 0.1729E-01 8 2 1 9.32 20.56 1.96 o 0.2065E-01 -8 3 1 16.32 15.21 2.50 o 0.2080E-01 -7 3 1 16.39 19.12 2.36 o 0.1839E-01 -6 3 1 69.87 60.78 3.28 o 0.5018E-02 -5 3 1 8.82 7.73 1.68 o 0.4185E-01 -4 3 1 251.71 278.55 6.88 o 0.8554E-03 -3 3 1 3.48 7.73 0.96 o 0.5622E-01 -2 3 1 385.41 399.40 3.62 o 0.5153E-03 -1 3 1 163.68 131.93 2.13 o 0.2045E-02 0 3 1 1267.65 0.00 6.13 l 0.0000E+00 1 3 1 1320.43 1346.54 8.64 o 0.7061E-04 2 3 1 282.67 311.41 3.40 o 0.7556E-03 3 3 1 585.80 539.41 9.78 o 0.2987E-03 4 3 1 10.79 9.22 2.58 o 0.3122E-01 5 3 1 541.39 578.72 12.86 o 0.2838E-03 6 3 1 -0.19 0.00 2.11 o 0.1271E-01 7 3 1 57.15 55.18 4.04 o 0.5596E-02 8 3 1 9.99 12.53 1.37 o 0.3024E-01 -8 4 1 31.55 34.24 3.17 o 0.9706E-02 -7 4 1 3.46 1.91 2.33 o 0.8521E-01 -6 4 1 242.46 242.92 12.03 o 0.8912E-03 -5 4 1 31.55 39.46 2.74 o 0.9070E-02 -4 4 1 190.30 202.97 5.57 o 0.1292E-02 -3 4 1 677.57 683.65 8.35 o 0.2186E-03 -2 4 1 1748.02 1794.41 8.94 o 0.4271E-04 -1 4 1 159.98 171.45 1.80 o 0.1667E-02 0 4 1 272.58 232.49 3.04 o 0.1006E-02 1 4 1 3725.90 3970.02 11.24 o 0.9863E-05 2 4 1 111.33 114.71 2.82 o 0.2671E-02 3 4 1 341.05 332.27 7.68 o 0.6324E-03 4 4 1 463.28 510.67 10.49 o 0.3524E-03 5 4 1 1.28 0.76 1.69 o 0.1896E+00 6 4 1 112.21 117.65 6.04 o 0.2411E-02 7 4 1 46.03 44.76 5.16 o 0.6435E-02 -7 5 1 13.55 6.99 3.28 o 0.2865E-01 -6 5 1 10.22 10.30 2.81 o 0.2863E-01 -5 5 1 10.06 9.98 2.11 o 0.3277E-01 -4 5 1 32.36 26.88 2.80 o 0.1154E-01 -3 5 1 37.74 35.02 2.26 o 0.9586E-02 -2 5 1 13.94 7.89 1.15 o 0.3655E-01 -1 5 1 189.32 214.46 2.37 o 0.1276E-02 0 5 1 0.61 0.04 0.25 o 0.1350E+01 1 5 1 172.70 184.53 3.04 o 0.1505E-02 2 5 1 50.74 45.80 2.45 o 0.7077E-02 3 5 1 332.97 280.49 8.02 o 0.7376E-03 4 5 1 55.02 53.78 4.23 o 0.5726E-02 5 5 1 57.83 50.56 4.38 o 0.5806E-02 6 5 1 11.13 8.15 2.81 o 0.3127E-01 7 5 1 52.83 42.30 5.44 o 0.6236E-02 -7 6 1 19.85 20.76 3.57 o 0.1475E-01 -6 6 1 88.22 82.29 7.20 o 0.3209E-02 -5 6 1 197.75 222.51 7.35 o 0.1138E-02 -4 6 1 72.28 81.27 5.25 o 0.3756E-02 -3 6 1 16.51 12.02 2.41 o 0.2389E-01 -2 6 1 1818.01 1883.18 16.21 o 0.3906E-04 -1 6 1 188.42 193.90 3.51 o 0.1382E-02 0 6 1 4197.99 3699.11 14.24 o 0.1003E-04 1 6 1 2437.91 2422.88 19.95 o 0.2396E-04 2 6 1 1069.80 1101.38 14.38 o 0.9940E-04 3 6 1 688.75 654.46 12.01 o 0.2236E-03 4 6 1 207.81 193.51 7.45 o 0.1255E-02 5 6 1 542.77 572.16 10.52 o 0.2910E-03 6 6 1 17.00 17.30 3.43 o 0.1729E-01 7 6 1 71.22 77.21 5.97 o 0.3801E-02 -7 7 1 845.53 677.29 19.18 o 0.1830E-03 -6 7 1 386.93 371.47 14.02 o 0.4974E-03 -5 7 1 1769.95 1905.88 19.00 o 0.3886E-04 -4 7 1 2111.15 2081.04 27.02 o 0.3109E-04 -3 7 1 6119.51 5997.97 58.09 o 0.4204E-05 -2 7 1 1406.19 1245.38 15.15 o 0.7369E-04 -1 7 1 8501.46 7851.93 30.13 o 0.2403E-05 0 7 1 154.39 156.09 3.91 o 0.1792E-02 1 7 1 3975.08 3695.73 32.96 o 0.1035E-04 2 7 1 972.26 1010.05 14.63 o 0.1155E-03 3 7 1 1655.64 1496.75 19.10 o 0.5379E-04 4 7 1 7.37 13.06 2.45 o 0.2821E-01 5 7 1 139.21 151.40 6.17 o 0.1833E-02 6 7 1 9.07 6.75 2.20 o 0.4069E-01 7 7 1 59.88 49.37 3.31 o 0.6107E-02 -7 8 1 4.41 4.28 1.92 o 0.6682E-01 -6 8 1 3.44 2.67 1.61 o 0.9822E-01 -5 8 1 204.57 234.42 7.56 o 0.1070E-02 -4 8 1 68.09 68.42 6.28 o 0.4107E-02 -3 8 1 291.43 214.75 12.17 o 0.9029E-03 -2 8 1 17.17 19.80 2.78 o 0.1713E-01 -1 8 1 800.53 827.93 11.93 o 0.1609E-03 0 8 1 70.97 55.21 3.45 o 0.5288E-02 1 8 1 201.78 193.46 9.54 o 0.1213E-02 2 8 1 5.34 4.04 1.81 o 0.6685E-01 3 8 1 95.86 51.65 5.29 o 0.4471E-02 4 8 1 110.14 110.73 6.05 o 0.2543E-02 5 8 1 54.93 46.26 5.72 o 0.5769E-02 6 8 1 69.38 62.85 4.26 o 0.4742E-02 7 8 1 44.19 45.48 2.73 o 0.7379E-02 -7 9 1 11.79 10.21 1.55 o 0.3259E-01 -6 9 1 139.77 123.84 5.90 o 0.2137E-02 -5 9 1 205.25 231.72 7.58 o 0.1079E-02 -4 9 1 278.59 263.78 10.41 o 0.8136E-03 -3 9 1 161.41 156.79 8.45 o 0.1595E-02 -2 9 1 383.55 362.43 11.87 o 0.5269E-03 -1 9 1 539.18 517.42 11.73 o 0.3207E-03 0 9 1 738.90 577.32 11.30 o 0.2434E-03 1 9 1 25.02 29.73 3.92 o 0.1082E-01 2 9 1 64.47 54.79 5.06 o 0.5140E-02 3 9 1 9.77 7.16 1.82 o 0.4104E-01 4 9 1 16.61 28.49 3.07 o 0.1308E-01 5 9 1 27.46 21.03 4.17 o 0.1245E-01 6 9 1 3.98 4.77 2.13 o 0.6074E-01 7 9 1 55.19 29.85 3.84 o 0.8164E-02 -6 10 1 53.92 48.35 5.19 o 0.5824E-02 -5 10 1 174.26 183.95 10.04 o 0.1313E-02 -4 10 1 11.17 11.54 1.71 o 0.3008E-01 -3 10 1 201.44 181.86 10.03 o 0.1257E-02 -2 10 1 322.76 372.65 11.63 o 0.5546E-03 -1 10 1 71.27 80.72 5.42 o 0.3770E-02 0 10 1 46.64 57.15 3.21 o 0.6043E-02 1 10 1 339.62 378.16 11.61 o 0.5352E-03 2 10 1 4.14 0.97 1.91 o 0.1123E+00 3 10 1 20.87 15.58 3.23 o 0.1763E-01 4 10 1 151.97 175.74 6.52 o 0.1560E-02 5 10 1 0.13 0.03 2.77 o 0.4237E-02 6 10 1 7.00 12.24 2.30 o 0.3037E-01 -6 11 1 -0.10 1.31 2.48 o 0.6476E-02 -5 11 1 23.65 29.30 3.87 o 0.1107E-01 -4 11 1 5.72 3.57 2.32 o 0.6074E-01 -3 11 1 66.87 59.32 6.07 o 0.4561E-02 -2 11 1 34.56 31.32 3.35 o 0.9921E-02 -1 11 1 41.32 30.59 4.39 o 0.8747E-02 0 11 1 -1.21 0.83 1.73 o 0.1845E+00 1 11 1 51.04 41.21 4.97 o 0.6611E-02 2 11 1 28.49 38.41 3.87 o 0.8874E-02 3 11 1 21.56 27.84 4.52 o 0.1104E-01 4 11 1 15.61 9.98 3.54 o 0.2272E-01 5 11 1 0.81 0.03 0.97 o 0.2838E+00 6 11 1 43.92 39.84 3.15 o 0.7887E-02 -6 12 1 62.76 59.19 4.94 o 0.4934E-02 -5 12 1 13.00 11.18 3.17 o 0.2421E-01 -4 12 1 134.76 122.16 6.76 o 0.2139E-02 -3 12 1 57.83 44.30 4.79 o 0.6137E-02 -2 12 1 -8.81 0.84 3.53 o 0.4644E-01 -1 12 1 62.39 68.35 5.49 o 0.4425E-02 0 12 1 13.28 18.17 2.25 o 0.2027E-01 1 12 1 1.66 2.58 2.07 o 0.9700E-01 2 12 1 14.03 18.15 2.96 o 0.1861E-01 3 12 1 284.77 277.09 8.42 o 0.7972E-03 4 12 1 93.20 70.40 7.63 o 0.3390E-02 5 12 1 36.61 30.64 4.53 o 0.8992E-02 6 12 1 75.91 70.01 4.97 o 0.4130E-02 -6 13 1 14.62 9.56 2.25 o 0.2858E-01 -5 13 1 71.67 69.14 5.78 o 0.4108E-02 -4 13 1 24.34 25.90 3.05 o 0.1275E-01 -3 13 1 255.40 273.63 9.11 o 0.8345E-03 -2 13 1 3.18 3.82 1.11 o 0.9425E-01 -1 13 1 45.43 50.99 4.68 o 0.6142E-02 0 13 1 324.68 340.02 11.45 o 0.6026E-03 1 13 1 1.07 1.61 1.53 o 0.1645E+00 2 13 1 58.73 72.76 3.87 o 0.4584E-02 3 13 1 86.89 69.95 5.37 o 0.3890E-02 4 13 1 2.06 0.22 2.55 o 0.1158E+00 5 13 1 46.80 48.37 3.25 o 0.6756E-02 6 13 1 3.25 2.91 1.02 o 0.1125E+00 -5 14 1 66.39 70.26 3.00 o 0.4636E-02 -4 14 1 12.94 4.39 2.37 o 0.4056E-01 -3 14 1 33.04 23.12 2.94 o 0.1234E-01 -2 14 1 1.75 0.46 1.58 o 0.2081E+00 -1 14 1 54.09 49.75 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