data_I # 6317 At 15: _audit_creation_date "11-07-01" _audit_creation_method CRYSTALS _cell_length_a 9.8469(2) _cell_angle_alpha 90 _cell_length_b 5.32630(10) _cell_angle_beta 99.4638(10) _cell_length_c 13.2804(2) _cell_angle_gamma 90 # NOTE FO on scale of Fc, 1.15607 # 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 3 0 0 1534.44 1698.53 31.41 o 0.9897E-4 4 0 0 10.29 1.77 0.40 o 0.5591E+0 5 0 0 3249.98 3357.49 62.95 o 0.3758E-4 6 0 0 2290.10 2255.84 52.26 o 0.6947E-4 7 0 0 947.72 962.92 17.91 o 0.2927E-3 8 0 0 91.28 97.31 3.21 o 0.1928E-1 9 0 0 164.52 146.51 6.15 o 0.9528E-2 10 0 0 0.00 0.27 1.04 o 0.7684E+0 11 0 0 392.80 355.80 23.39 o 0.1736E-2 12 0 0 20.85 21.70 3.88 o 0.4404E-1 3 1 0 3684.61 3940.23 55.10 o 0.2824E-4 4 1 0 852.76 935.51 12.40 o 0.2791E-3 5 1 0 2536.49 2502.74 32.97 o 0.5934E-4 6 1 0 5.08 6.47 0.54 o 0.1341E+0 7 1 0 60.41 58.74 1.41 o 0.3157E-1 8 1 0 683.69 672.97 12.57 o 0.5582E-3 9 1 0 441.45 423.80 8.79 o 0.1332E-2 10 1 0 171.94 165.87 3.98 o 0.8532E-2 11 1 0 161.58 141.58 7.04 o 0.9858E-2 12 1 0 131.91 133.41 8.45 o 0.1269E-1 0 2 0 2465.98 2654.86 50.68 o 0.5029E-4 1 2 0 4501.28 4748.04 77.45 o 0.2228E-4 2 2 0 387.99 407.68 5.59 o 0.1450E-2 3 2 0 6.01 6.77 0.39 o 0.1149E+0 4 2 0 439.51 434.72 5.83 o 0.1318E-2 5 2 0 386.32 404.99 5.26 o 0.1460E-2 6 2 0 1273.76 1251.69 16.77 o 0.1815E-3 7 2 0 1333.63 1254.15 17.87 o 0.1698E-3 8 2 0 149.89 155.01 3.13 o 0.9693E-2 9 2 0 12.36 13.86 0.76 o 0.5326E-1 10 2 0 12.43 14.97 0.95 o 0.5039E-1 11 2 0 32.94 29.89 3.47 o 0.3932E-1 12 2 0 358.85 318.69 28.28 o 0.2107E-2 1 3 0 1098.74 1065.49 17.17 o 0.2362E-3 2 3 0 1279.44 1295.52 16.59 o 0.1736E-3 3 3 0 321.36 342.87 4.65 o 0.2032E-2 4 3 0 1407.07 1329.38 19.61 o 0.1547E-3 5 3 0 368.01 384.67 5.96 o 0.1624E-2 6 3 0 127.57 134.59 2.70 o 0.1220E-1 7 3 0 589.47 561.43 11.91 o 0.7555E-3 8 3 0 19.05 23.19 1.18 o 0.4139E-1 9 3 0 270.64 259.55 7.59 o 0.3564E-2 10 3 0 245.38 235.36 11.48 o 0.4330E-2 11 3 0 68.30 81.69 6.47 o 0.2053E-1 0 4 0 681.42 700.82 21.93 o 0.5156E-3 1 4 0 738.42 710.70 11.26 o 0.4895E-3 2 4 0 127.77 123.20 2.27 o 0.1412E-1 3 4 0 34.55 39.57 1.00 o 0.3537E-1 4 4 0 248.99 236.86 4.30 o 0.4238E-2 5 4 0 184.57 175.37 4.02 o 0.7561E-2 6 4 0 265.43 262.02 6.05 o 0.3648E-2 7 4 0 519.17 492.41 12.05 o 0.9715E-3 8 4 0 82.46 87.55 3.38 o 0.2178E-1 9 4 0 -0.74 0.04 1.01 o 0.7808E+0 10 4 0 4.48 4.11 1.83 o 0.3105E+0 1 5 0 113.14 117.89 2.61 o 0.1509E-1 2 5 0 383.31 355.57 6.87 o 0.1807E-2 3 5 0 100.97 97.85 2.32 o 0.1961E-1 4 5 0 236.56 223.81 4.87 o 0.4712E-2 5 5 0 344.48 341.77 8.61 o 0.2141E-2 6 5 0 29.27 38.29 1.61 o 0.3316E-1 7 5 0 1.47 2.42 1.15 o 0.1455E+1 8 5 0 31.07 33.09 2.74 o 0.3867E-1 0 6 0 479.54 449.80 14.56 o 0.1141E-2 1 6 0 19.11 18.68 0.99 o 0.4712E-1 2 6 0 57.27 56.34 2.08 o 0.3268E-1 3 6 0 1.27 2.17 1.67 o 0.1984E+1 4 6 0 16.31 18.14 1.54 o 0.4631E-1 5 6 0 39.29 42.75 2.79 o 0.3468E-1 6 6 0 63.35 71.51 4.83 o 0.2503E-1 -12 1 1 3.94 7.58 2.02 o 0.8934E-1 -11 1 1 54.13 53.50 2.81 o 0.3380E-1 -10 1 1 38.69 39.20 1.43 o 0.3775E-1 -9 1 1 8.95 9.12 0.84 o 0.7796E-1 -8 1 1 1.27 0.05 1.28 o 0.7178E+0 -7 1 1 71.70 66.00 1.71 o 0.2762E-1 -6 1 1 413.58 404.49 5.56 o 0.1503E-2 -5 1 1 3.34 3.42 0.33 o 0.5352E+0 -4 1 1 3.41 2.04 0.33 o 0.2091E+1 -3 1 1 5.01 4.89 0.28 o 0.2312E+0 -2 1 1 2991.97 3273.10 37.76 o 0.3587E-4 2 1 1 941.50 1021.87 14.04 o 0.2447E-3 3 1 1 267.64 289.71 4.32 o 0.2791E-2 4 1 1 0.47 1.28 0.31 o 0.7436E+0 5 1 1 188.85 193.58 3.04 o 0.6456E-2 6 1 1 155.03 163.85 2.51 o 0.8544E-2 7 1 1 1.27 1.41 0.94 o 0.8961E+0 8 1 1 138.13 137.52 2.95 o 0.1231E-1 9 1 1 71.84 68.02 1.86 o 0.2781E-1 10 1 1 160.18 164.13 5.26 o 0.8655E-2 11 1 1 105.58 102.48 5.65 o 0.1849E-1 12 1 1 -1.54 0.08 1.80 o 0.7058E+0 -12 2 1 -1.27 1.53 3.47 o 0.1436E+1 -11 2 1 3.41 4.84 1.78 o 0.2090E+0 -10 2 1 3.34 3.61 0.60 o 0.5132E+0 -9 2 1 169.07 171.78 3.46 o 0.8056E-2 -8 2 1 25.73 30.29 0.90 o 0.3780E-1 -7 2 1 20.31 16.65 0.72 o 0.4668E-1 -6 2 1 52.99 69.28 1.18 o 0.2306E-1 -5 2 1 188.25 169.64 2.69 o 0.7474E-2 -4 2 1 133.05 139.53 1.89 o 0.1151E-1 -3 2 1 1103.89 1106.41 14.08 o 0.2312E-3 -2 2 1 974.11 966.09 13.48 o 0.2903E-3 -1 2 1 420.66 435.61 6.05 o 0.1301E-2 0 2 1 1139.57 1224.49 17.11 o 0.1792E-3 1 2 1 208.76 193.99 3.51 o 0.6083E-2 2 2 1 937.22 967.92 14.25 o 0.2826E-3 3 2 1 162.99 158.12 2.46 o 0.9403E-2 4 2 1 251.80 226.88 3.64 o 0.4296E-2 5 2 1 1.94 3.38 0.33 o 0.5851E+0 6 2 1 550.51 550.29 8.30 o 0.8390E-3 7 2 1 0.13 0.36 0.25 o 0.7697E+0 8 2 1 10.56 10.15 0.57 o 0.6996E-1 9 2 1 11.23 11.18 0.76 o 0.6331E-1 10 2 1 26.60 27.92 1.34 o 0.4073E-1 11 2 1 47.25 51.86 4.38 o 0.3205E-1 -11 3 1 6.82 4.39 2.24 o 0.2731E+0 -10 3 1 7.15 8.42 1.47 o 0.8269E-1 -9 3 1 1.47 1.37 0.57 o 0.1129E+1 -8 3 1 1.60 2.15 0.57 o 0.2265E+1 -7 3 1 7.62 9.04 0.67 o 0.7739E-1 -6 3 1 63.15 61.40 1.65 o 0.3066E-1 -5 3 1 60.34 56.43 1.56 o 0.3127E-1 -4 3 1 170.00 178.51 2.66 o 0.7358E-2 -3 3 1 153.50 153.70 2.41 o 0.1030E-1 -2 3 1 22.19 29.11 0.67 o 0.3731E-1 -1 3 1 -0.13 0.40 0.25 o 0.7671E+0 0 3 1 7.95 8.70 0.63 o 0.8393E-1 1 3 1 536.41 553.54 9.20 o 0.8132E-3 2 3 1 571.09 567.83 7.66 o 0.7864E-3 3 3 1 62.15 73.53 1.23 o 0.2387E-1 4 3 1 23.05 17.00 0.80 o 0.4431E-1 5 3 1 6.88 7.24 0.62 o 0.1090E+0 6 3 1 6.21 4.49 0.62 o 0.2674E+0 7 3 1 123.29 126.57 3.07 o 0.1368E-1 8 3 1 103.38 105.18 3.07 o 0.1810E-1 9 3 1 92.09 91.17 3.03 o 0.2188E-1 10 3 1 6.28 9.46 1.43 o 0.7075E-1 11 3 1 -2.94 0.54 2.84 o 0.6565E+0 -10 4 1 20.78 24.68 2.64 o 0.4008E-1 -9 4 1 -0.40 0.25 0.90 o 0.7689E+0 -8 4 1 142.47 144.23 4.73 o 0.1114E-1 -7 4 1 12.23 9.46 1.04 o 0.7072E-1 -6 4 1 49.52 51.11 1.75 o 0.3403E-1 -5 4 1 31.54 33.94 1.23 o 0.3845E-1 -4 4 1 120.89 122.11 2.46 o 0.1497E-1 -3 4 1 27.00 30.72 0.90 o 0.3854E-1 -2 4 1 248.86 240.03 3.79 o 0.4209E-2 -1 4 1 90.75 87.71 1.70 o 0.2227E-1 0 4 1 352.44 361.05 6.98 o 0.1909E-2 1 4 1 34.82 29.77 1.19 o 0.3789E-1 2 4 1 8.02 6.33 0.52 o 0.1227E+0 3 4 1 427.61 379.20 6.53 o 0.1488E-2 4 4 1 17.64 13.06 0.76 o 0.5288E-1 5 4 1 365.07 357.70 8.22 o 0.1928E-2 6 4 1 64.69 62.32 2.08 o 0.3015E-1 7 4 1 157.17 146.20 4.45 o 0.1017E-1 8 4 1 -0.94 1.14 0.74 o 0.7733E+0 9 4 1 40.03 52.42 3.02 o 0.2849E-1 10 4 1 23.52 22.21 3.77 o 0.4367E-1 -8 5 1 1.54 1.53 1.62 o 0.1610E+1 -7 5 1 3.27 2.73 1.15 o 0.1255E+1 -6 5 1 19.71 19.97 1.42 o 0.4647E-1 -5 5 1 450.74 417.02 9.84 o 0.1304E-2 -4 5 1 53.93 55.12 1.61 o 0.3279E-1 -3 5 1 53.66 55.34 1.47 o 0.3257E-1 -2 5 1 2.81 2.87 0.48 o 0.9693E+0 -1 5 1 50.12 51.07 1.42 o 0.3394E-1 0 5 1 92.69 85.85 2.35 o 0.2173E-1 1 5 1 420.40 383.14 8.61 o 0.1516E-2 2 5 1 298.71 285.82 6.66 o 0.2946E-2 3 5 1 79.39 74.06 1.89 o 0.2542E-1 4 5 1 20.85 23.30 0.99 o 0.4170E-1 5 5 1 31.47 36.53 1.52 o 0.3588E-1 6 5 1 50.65 52.65 1.99 o 0.3261E-1 7 5 1 81.59 82.77 3.93 o 0.2428E-1 8 5 1 164.66 162.77 11.59 o 0.9089E-2 -6 6 1 26.33 30.27 3.74 o 0.3841E-1 -5 6 1 2.47 2.70 1.65 o 0.1157E+1 -4 6 1 3.41 3.72 0.96 o 0.5235E+0 -3 6 1 83.93 79.07 3.65 o 0.2416E-1 -2 6 1 99.44 94.66 2.55 o 0.2001E-1 -1 6 1 211.77 207.04 7.29 o 0.5721E-2 0 6 1 117.14 104.26 3.78 o 0.1622E-1 1 6 1 10.69 10.05 0.95 o 0.7126E-1 2 6 1 26.26 31.78 1.42 o 0.3653E-1 3 6 1 125.43 114.78 5.20 o 0.1466E-1 4 6 1 322.57 294.19 11.16 o 0.2581E-2 5 6 1 4.74 4.66 1.42 o 0.2560E+0 6 6 1 106.45 108.51 9.12 o 0.1697E-1 -12 0 2 134.19 125.11 11.89 o 0.1315E-1 -11 0 2 24.99 22.39 3.21 o 0.4255E-1 -10 0 2 337.33 320.14 10.83 o 0.2308E-2 -9 0 2 55.06 53.24 2.41 o 0.3322E-1 -8 0 2 176.95 163.17 4.81 o 0.8296E-2 -7 0 2 725.19 695.53 14.57 o 0.5064E-3 -6 0 2 80.86 86.29 1.74 o 0.2236E-1 -5 0 2 209.30 202.57 3.47 o 0.5927E-2 -4 0 2 1256.31 1296.31 21.12 o 0.1715E-3 -3 0 2 5986.60 6393.94 181.76 o 0.1442E-4 2 0 2 214.64 174.92 3.74 o 0.6004E-2 3 0 2 4992.25 5140.80 115.74 o 0.2075E-4 4 0 2 176.15 155.09 3.61 o 0.8478E-2 5 0 2 250.33 267.53 5.48 o 0.3295E-2 6 0 2 255.41 238.47 6.55 o 0.4075E-2 7 0 2 45.04 44.99 2.00 o 0.3660E-1 8 0 2 779.18 726.07 19.65 o 0.4490E-3 9 0 2 7.22 10.15 1.34 o 0.6634E-1 10 0 2 600.49 572.34 23.12 o 0.7300E-3 11 0 2 196.47 178.59 13.77 o 0.6852E-2 12 0 2 12.83 15.70 2.94 o 0.4939E-1 -12 1 2 15.90 17.23 2.41 o 0.4823E-1 -11 1 2 9.82 13.64 1.41 o 0.5237E-1 -10 1 2 28.07 34.42 1.35 o 0.3563E-1 -9 1 2 283.00 281.16 5.88 o 0.3194E-2 -8 1 2 215.71 199.68 3.65 o 0.5708E-2 -7 1 2 152.09 161.22 2.54 o 0.8804E-2 -6 1 2 251.53 260.54 3.74 o 0.3683E-2 -5 1 2 173.21 180.07 2.53 o 0.7561E-2 -4 1 2 224.13 228.25 3.07 o 0.4834E-2 -3 1 2 473.99 478.40 6.14 o 0.1104E-2 -2 1 2 3322.55 3395.06 42.35 o 0.3785E-4 -1 1 2 907.15 929.72 14.37 o 0.3096E-3 1 1 2 784.13 817.90 12.15 o 0.3819E-3 2 1 2 1602.13 1662.61 22.38 o 0.1119E-3 3 1 2 63.35 75.44 1.09 o 0.2316E-1 4 1 2 177.49 182.22 2.69 o 0.7427E-2 5 1 2 673.87 719.16 9.08 o 0.4723E-3 6 1 2 183.97 191.08 3.00 o 0.6593E-2 7 1 2 41.57 44.62 1.15 o 0.3517E-1 8 1 2 887.77 830.78 15.83 o 0.3513E-3 9 1 2 8.49 14.14 1.04 o 0.4921E-1 10 1 2 88.08 92.38 3.64 o 0.2076E-1 11 1 2 26.80 30.44 2.55 o 0.3858E-1 12 1 2 14.63 24.98 2.93 o 0.3613E-1 -12 2 2 0.00 2.08 1.53 o 0.1888E+1 -11 2 2 173.61 170.53 10.34 o 0.8300E-2 -10 2 2 99.77 98.43 3.10 o 0.1986E-1 -9 2 2 158.18 152.59 3.34 o 0.9930E-2 -8 2 2 4.34 6.12 0.54 o 0.1313E+0 -7 2 2 96.83 99.81 1.75 o 0.1917E-1 -6 2 2 12.10 12.17 0.57 o 0.5962E-1 -5 2 2 130.58 144.27 1.94 o 0.1027E-1 -4 2 2 1721.55 1767.76 20.94 o 0.1025E-3 -3 2 2 68.63 70.90 1.09 o 0.2780E-1 -2 2 2 37.82 51.03 0.80 o 0.2857E-1 -1 2 2 655.15 688.57 8.65 o 0.5213E-3 0 2 2 746.44 788.60 11.20 o 0.4018E-3 1 2 2 17.37 20.98 0.67 o 0.4266E-1 2 2 2 193.66 225.84 3.14 o 0.4225E-2 3 2 2 894.32 926.47 12.87 o 0.3066E-3 4 2 2 1134.76 1136.73 15.28 o 0.2203E-3 5 2 2 3.41 1.69 0.43 o 0.1600E+1 6 2 2 11.29 10.25 0.69 o 0.6841E-1 7 2 2 0.40 0.05 0.13 o 0.7645E+0 8 2 2 33.41 30.90 0.99 o 0.3921E-1 9 2 2 532.60 502.33 11.63 o 0.9272E-3 10 2 2 122.49 121.61 5.02 o 0.1490E-1 11 2 2 21.72 27.43 3.14 o 0.3801E-1 -11 3 2 -0.07 1.12 2.25 o 0.7263E+0 -10 3 2 16.04 22.02 1.38 o 0.4015E-1 -9 3 2 296.84 299.05 7.18 o 0.2773E-2 -8 3 2 336.00 320.92 7.04 o 0.2312E-2 -7 3 2 5.41 5.01 0.62 o 0.2175E+0 -6 3 2 202.28 205.84 3.54 o 0.5906E-2 -5 3 2 0.87 0.81 0.50 o 0.7770E+0 -4 3 2 460.29 451.27 6.77 o 0.1212E-2 -3 3 2 952.99 938.12 12.29 o 0.3025E-3 -2 3 2 403.42 431.20 5.16 o 0.1266E-2 -1 3 2 111.73 122.54 1.80 o 0.1355E-1 0 3 2 47.18 53.05 1.10 o 0.3189E-1 1 3 2 1727.16 1749.88 26.08 o 0.1049E-3 2 3 2 2.67 1.42 0.39 o 0.1040E+1 3 3 2 4.14 1.97 0.39 o 0.1828E+1 4 3 2 109.79 114.73 2.22 o 0.1604E-1 5 3 2 166.39 155.23 3.14 o 0.9226E-2 6 3 2 176.15 173.81 3.60 o 0.8076E-2 7 3 2 345.42 327.23 7.60 o 0.2199E-2 8 3 2 24.73 26.93 1.24 o 0.4089E-1 9 3 2 63.48 74.11 2.78 o 0.2325E-1 10 3 2 21.38 22.93 2.23 o 0.4294E-1 11 3 2 8.15 23.06 2.66 o 0.3403E-1 -10 4 2 25.93 28.44 3.33 o 0.4023E-1 -9 4 2 4.54 5.42 1.24 o 0.1698E+0 -8 4 2 14.30 12.71 1.26 o 0.5711E-1 -7 4 2 -0.53 0.40 0.61 o 0.7751E+0 -6 4 2 206.56 190.87 4.63 o 0.6189E-2 -5 4 2 89.61 81.98 2.28 o 0.2251E-1 -4 4 2 165.06 166.44 3.17 o 0.8820E-2 -3 4 2 155.37 153.72 2.65 o 0.1015E-1 -2 4 2 223.13 213.77 3.32 o 0.5252E-2 -1 4 2 4.41 4.09 0.43 o 0.3247E+0 0 4 2 217.52 216.13 4.56 o 0.5366E-2 1 4 2 1.67 0.00 0.57 o 0.6948E+0 2 4 2 130.18 119.07 2.78 o 0.1391E-1 3 4 2 533.00 514.15 8.49 o 0.9151E-3 4 4 2 322.30 309.06 5.39 o 0.2511E-2 5 4 2 15.37 21.24 0.82 o 0.4052E-1 6 4 2 38.42 37.60 1.42 o 0.3850E-1 7 4 2 0.94 1.03 0.58 o 0.7803E+0 8 4 2 54.46 58.96 2.67 o 0.2995E-1 9 4 2 113.60 118.88 7.02 o 0.1445E-1 -8 5 2 73.37 84.56 4.40 o 0.2068E-1 -7 5 2 51.05 54.13 2.65 o 0.3201E-1 -6 5 2 8.69 6.81 1.04 o 0.1141E+0 -5 5 2 74.84 76.35 2.45 o 0.2617E-1 -4 5 2 7.08 6.47 0.76 o 0.1242E+0 -3 5 2 1.07 0.59 0.96 o 0.7564E+0 -2 5 2 258.48 260.14 5.11 o 0.3689E-2 -1 5 2 104.31 94.35 2.86 o 0.1889E-1 0 5 2 10.16 8.66 1.08 o 0.8275E-1 1 5 2 213.91 217.22 5.26 o 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