data_2019793 _audit_creation_date 14-09-02 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 9.4272(2) _cell_length_b 7.0774(2) _cell_length_c 18.2519(4) _[local]_cod_data_source_file ps50391sup2.hkl _[local]_cod_data_source_block 1 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,y,z+1/2 x+1/2,-y,z -x,-y,z+1/2 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 1 -23 4.27 1.53 1.27 o 0.3773E+00 0 0 -22 61.57 44.43 4.16 o 0.3354E-01 2 0 -22 30.80 27.44 1.53 o 0.1358E+00 4 0 -22 10.63 8.08 1.50 o 0.1064E+00 1 1 -22 24.66 20.61 1.59 o 0.1647E+00 2 1 -22 -0.12 0.66 0.66 o 0.1663E+02 3 1 -22 9.13 6.41 1.62 o 0.1099E+00 0 2 -22 15.54 13.26 1.39 o 0.2612E+00 1 2 -22 18.19 17.24 1.51 o 0.2072E+00 2 2 -22 1.73 1.17 1.16 o 0.1071E+01 3 2 -22 8.78 7.98 1.27 o 0.1702E+00 0 3 -22 18.02 15.53 2.19 o 0.1391E+00 1 3 -22 1.04 0.08 1.04 o 0.2352E+01 2 0 -21 41.43 36.26 1.71 o 0.9051E-01 4 0 -21 1.62 1.57 0.81 o 0.1935E+01 1 1 -21 10.05 8.96 0.80 o 0.3012E+00 2 1 -21 1.96 2.72 0.51 o 0.2453E+01 3 1 -21 9.65 12.34 0.76 o 0.3051E+00 4 1 -21 2.81 2.34 0.58 o 0.1750E+01 5 1 -21 11.96 9.65 1.31 o 0.3297E+00 1 2 -21 13.01 12.88 1.05 o 0.3633E+00 2 2 -21 3.12 2.99 1.16 o 0.5738E+00 3 2 -21 4.77 4.34 0.64 o 0.8891E+00 4 2 -21 3.39 2.65 0.69 o 0.1160E+01 1 3 -21 0.81 0.59 0.58 o 0.6475E+01 2 3 -21 27.38 25.45 1.72 o 0.1335E+00 3 3 -21 12.53 10.89 1.23 o 0.3372E+00 0 0 -20 65.84 60.89 4.16 o 0.2890E-01 2 0 -20 6.35 5.68 0.76 o 0.5250E+00 4 0 -20 43.63 44.82 1.87 o 0.7248E-01 6 0 -20 5.31 4.38 1.50 o 0.2151E+00 0 1 -20 22.56 21.46 1.23 o 0.1998E+00 1 1 -20 14.77 13.46 0.69 o 0.4265E+00 2 1 -20 1.16 0.93 0.46 o 0.5399E+01 3 1 -20 20.12 17.89 0.81 o 0.2931E+00 4 1 -20 5.15 4.79 0.55 o 0.9375E+00 5 1 -20 7.89 7.54 0.91 o 0.3172E+00 6 1 -20 2.02 2.19 0.86 o 0.1385E+01 0 2 -20 3.27 3.25 0.62 o 0.1344E+01 1 2 -20 6.51 5.74 0.52 o 0.7719E+00 2 2 -20 6.35 5.74 0.54 o 0.7773E+00 3 2 -20 12.48 11.71 0.76 o 0.4725E+00 4 2 -20 12.97 12.31 0.93 o 0.3956E+00 5 2 -20 0.96 0.85 0.64 o 0.4595E+01 0 3 -20 15.19 16.01 1.35 o 0.2489E+00 1 3 -20 4.77 4.25 0.49 o 0.1169E+01 2 3 -20 8.09 7.26 0.71 o 0.4380E+00 3 3 -20 11.71 10.16 0.75 o 0.5307E+00 4 3 -20 14.04 10.26 1.43 o 0.2801E+00 0 4 -20 46.67 44.87 2.42 o 0.6012E-01 1 4 -20 26.82 22.95 1.08 o 0.1883E+00 2 4 -20 0.08 0.69 0.47 o 0.2022E+02 3 4 -20 3.03 3.20 0.57 o 0.1533E+01 2 0 -19 77.74 72.63 2.47 o 0.3255E-01 4 0 -19 15.07 14.73 0.94 o 0.3468E+00 6 0 -19 18.02 16.92 2.43 o 0.1187E+00 1 1 -19 69.58 69.63 1.39 o 0.4268E-01 2 1 -19 7.00 5.26 0.57 o 0.6894E+00 3 1 -19 16.54 15.27 0.70 o 0.3720E+00 4 1 -19 18.02 18.23 0.83 o 0.2960E+00 5 1 -19 20.22 17.03 1.16 o 0.2458E+00 6 1 -19 9.13 11.46 1.03 o 0.2141E+00 1 2 -19 3.93 4.40 0.43 o 0.1429E+01 2 2 -19 29.59 25.69 0.79 o 0.1852E+00 3 2 -19 43.72 44.34 1.29 o 0.8484E-01 4 2 -19 1.42 1.27 0.42 o 0.4755E+01 5 2 -19 46.98 39.72 2.14 o 0.7087E-01 6 2 -19 4.97 3.34 1.06 o 0.4275E+00 1 3 -19 10.90 11.04 0.48 o 0.4397E+00 2 3 -19 2.00 1.31 0.33 o 0.4428E+01 3 3 -19 2.24 2.15 0.45 o 0.2733E+01 4 3 -19 3.58 3.89 0.59 o 0.1226E+01 5 3 -19 2.86 2.32 0.64 o 0.1551E+01 1 4 -19 2.14 2.57 0.33 o 0.3199E+01 2 4 -19 11.75 13.03 0.65 o 0.4836E+00 3 4 -19 1.50 0.62 0.46 o 0.5124E+01 4 4 -19 13.31 14.18 0.85 o 0.3878E+00 1 5 -19 6.84 6.29 0.77 o 0.4761E+00 2 5 -19 3.89 3.30 0.74 o 0.9196E+00 0 0 -18 22.68 19.98 1.09 o 0.2251E+00 2 0 -18 5.01 3.84 0.65 o 0.8453E+00 4 0 -18 80.89 83.92 2.37 o 0.2867E-01 6 0 -18 18.83 15.93 2.54 o 0.1126E+00 0 1 -18 73.42 70.23 1.81 o 0.3937E-01 1 1 -18 20.78 18.72 0.63 o 0.2971E+00 2 1 -18 6.47 5.72 0.37 o 0.1061E+01 3 1 -18 21.27 19.06 0.76 o 0.2773E+00 4 1 -18 5.04 5.61 0.50 o 0.9740E+00 5 1 -18 9.10 9.49 0.72 o 0.3692E+00 6 1 -18 3.66 2.99 0.74 o 0.9842E+00 7 1 -18 0.84 0.75 0.48 o 0.7128E+01 0 2 -18 38.90 35.19 1.33 o 0.1081E+00 1 2 -18 80.24 79.45 1.55 o 0.3381E-01 2 2 -18 10.60 10.16 0.52 o 0.4412E+00 3 2 -18 86.19 85.98 1.86 o 0.2899E-01 4 2 -18 3.97 3.09 0.49 o 0.1486E+01 5 2 -18 15.57 17.31 0.93 o 0.3065E+00 6 2 -18 12.16 8.84 0.99 o 0.4504E+00 7 2 -18 32.52 27.77 1.64 o 0.1233E+00 0 3 -18 41.74 40.01 1.15 o 0.1001E+00 1 3 -18 -0.03 0.06 0.23 o 0.7494E+02 2 3 -18 0.28 0.41 0.22 o 0.2772E+02 3 3 -18 0.85 0.53 0.28 o 0.1243E+02 4 3 -18 26.76 28.81 0.88 o 0.1711E+00 5 3 -18 8.99 9.03 0.70 o 0.3860E+00 6 3 -18 3.32 2.97 0.62 o 0.1322E+01 0 4 -18 5.02 5.51 0.47 o 0.1051E+01 1 4 -18 12.54 10.47 0.49 o 0.6076E+00 2 4 -18 0.02 0.01 0.23 o 0.7494E+02 3 4 -18 3.28 3.05 0.37 o 0.2153E+01 4 4 -18 18.96 19.02 0.89 o 0.2729E+00 5 4 -18 11.41 9.49 0.85 o 0.2464E+00 0 5 -18 60.11 57.31 2.57 o 0.4383E-01 1 5 -18 5.70 5.83 0.58 o 0.7866E+00 2 5 -18 4.33 3.10 0.52 o 0.1298E+01 3 5 -18 8.20 7.12 0.72 o 0.4269E+00 2 0 -17 211.40 205.66 4.87 o 0.5534E-02 4 0 -17 20.30 18.37 1.01 o 0.2605E+00 6 0 -17 14.79 15.45 1.47 o 0.2353E+00 8 0 -17 61.74 60.17 3.61 o 0.3267E-01 1 1 -17 48.22 47.22 0.91 o 0.8130E-01 2 1 -17 91.43 90.10 1.46 o 0.2762E-01 3 1 -17 20.03 20.56 0.67 o 0.2733E+00 4 1 -17 3.22 4.24 0.43 o 0.1723E+01 5 1 -17 82.96 86.50 2.08 o 0.2802E-01 6 1 -17 4.53 5.32 0.57 o 0.9669E+00 7 1 -17 6.75 9.09 0.67 o 0.4950E+00 8 1 -17 0.61 1.26 0.56 o 0.6204E+01 1 2 -17 348.48 366.50 4.95 o 0.2124E-02 2 2 -17 4.74 4.03 0.35 o 0.1528E+01 3 2 -17 11.87 12.55 0.59 o 0.5175E+00 4 2 -17 14.37 14.56 0.68 o 0.4110E+00 5 2 -17 59.03 57.77 1.52 o 0.5360E-01 6 2 -17 -0.21 0.05 0.34 o 0.5261E+02 7 2 -17 3.93 3.40 0.58 o 0.1219E+01 1 3 -17 6.66 5.48 0.35 o 0.1081E+01 2 3 -17 159.01 160.94 2.48 o 0.9736E-02 3 3 -17 7.31 7.92 0.41 o 0.7687E+00 4 3 -17 3.12 3.82 0.35 o 0.2010E+01 5 3 -17 9.43 7.83 0.52 o 0.5460E+00 6 3 -17 16.08 15.69 1.00 o 0.3135E+00 7 3 -17 0.90 0.93 0.53 o 0.5682E+01 1 4 -17 29.26 27.39 0.74 o 0.1753E+00 2 4 -17 65.45 59.51 1.18 o 0.5233E-01 3 4 -17 3.56 4.10 0.32 o 0.1953E+01 4 4 -17 1.26 1.24 0.33 o 0.5958E+01 5 4 -17 10.05 8.86 0.71 o 0.3491E+00 6 4 -17 13.38 12.91 0.95 o 0.3776E+00 1 5 -17 20.87 18.91 0.75 o 0.2739E+00 2 5 -17 4.29 5.00 0.47 o 0.1222E+01 3 5 -17 11.42 10.59 0.75 o 0.2772E+00 4 5 -17 2.50 2.97 0.50 o 0.2045E+01 1 6 -17 6.47 6.60 0.87 o 0.4176E+00 2 6 -17 11.21 9.22 1.20 o 0.1467E+00 0 0 -16 223.52 206.18 5.71 o 0.5030E-02 2 0 -16 564.57 559.12 9.28 o 0.8789E-03 4 0 -16 82.57 81.91 2.37 o 0.2883E-01 6 0 -16 7.28 5.80 0.68 o 0.5280E+00 8 0 -16 31.65 31.16 2.43 o 0.8354E-01 0 1 -16 35.88 33.84 0.88 o 0.1317E+00 1 1 -16 240.60 256.49 2.87 o 0.4307E-02 2 1 -16 45.43 43.22 0.80 o 0.9301E-01 3 1 -16 39.33 36.39 0.88 o 0.1163E+00 4 1 -16 28.63 28.84 0.99 o 0.1611E+00 5 1 -16 4.19 2.81 0.38 o 0.1882E+01 6 1 -16 16.87 15.83 0.84 o 0.3331E+00 7 1 -16 29.46 26.46 1.33 o 0.1492E+00 8 1 -16 6.90 8.09 0.86 o 0.3764E+00 0 2 -16 7.39 6.54 0.47 o 0.7587E+00 1 2 -16 107.55 103.35 1.63 o 0.2114E-01 2 2 -16 25.19 29.49 0.65 o 0.1811E+00 3 2 -16 81.22 86.18 1.77 o 0.2982E-01 4 2 -16 17.94 18.72 0.61 o 0.3191E+00 5 2 -16 17.69 19.36 0.70 o 0.3054E+00 6 2 -16 2.68 2.48 0.43 o 0.2405E+01 7 2 -16 26.66 24.33 1.31 o 0.1657E+00 8 2 -16 5.83 5.94 0.80 o 0.5157E+00 0 3 -16 12.06 10.66 0.55 o 0.5903E+00 1 3 -16 2.00 1.51 0.22 o 0.5307E+01 2 3 -16 6.00 6.04 0.31 o 0.1155E+01 3 3 -16 9.58 10.21 0.38 o 0.5740E+00 4 3 -16 40.82 40.29 0.95 o 0.1010E+00 5 3 -16 5.10 5.92 0.41 o 0.1097E+01 6 3 -16 39.64 36.34 1.41 o 0.1013E+00 7 3 -16 0.46 0.06 0.45 o 0.1995E+02 0 4 -16 48.94 51.42 1.35 o 0.6624E-01 1 4 -16 19.23 18.06 0.55 o 0.3262E+00 2 4 -16 15.96 17.65 0.52 o 0.3692E+00 3 4 -16 9.78 9.56 0.46 o 0.5321E+00 4 4 -16 18.83 17.31 0.65 o 0.3305E+00 5 4 -16 14.49 12.84 0.74 o 0.4296E+00 6 4 -16 9.76 8.48 0.74 o 0.3472E+00 7 4 -16 1.39 0.83 0.62 o 0.3592E+01 0 5 -16 16.44 12.84 0.82 o 0.3986E+00 1 5 -16 30.22 29.39 0.82 o 0.1625E+00 2 5 -16 3.67 3.55 0.35 o 0.1974E+01 3 5 -16 33.37 32.05 1.01 o 0.1352E+00 4 5 -16 -0.25 0.04 0.33 o 0.4988E+02 5 5 -16 4.74 3.91 0.57 o 0.1015E+01 0 6 -16 1.66 0.81 0.68 o 0.2699E+01 1 6 -16 0.81 0.39 0.45 o 0.9633E+01 2 6 -16 2.81 2.23 0.50 o 0.2064E+01 3 6 -16 5.46 5.48 0.77 o 0.5920E+00 2 0 -15 360.26 370.30 5.57 o 0.2014E-02 4 0 -15 28.85 30.08 1.16 o 0.1468E+00 6 0 -15 54.87 51.12 2.26 o 0.5460E-01 8 0 -15 37.72 36.30 2.74 o 0.6595E-01 1 1 -15 120.59 113.88 1.45 o 0.1791E-01 2 1 -15 74.36 74.45 1.03 o 0.3954E-01 3 1 -15 90.04 90.17 1.60 o 0.2780E-01 4 1 -15 65.21 65.55 1.39 o 0.4670E-01 5 1 -15 189.60 202.45 3.41 o 0.6503E-02 6 1 -15 22.06 22.65 1.06 o 0.2069E+00 7 1 -15 45.86 50.47 1.76 o 0.6467E-01 8 1 -15 8.14 7.40 0.92 o 0.3037E+00 9 1 -15 16.92 16.74 1.38 o 0.2318E+00 1 2 -15 61.20 61.20 0.89 o 0.5623E-01 2 2 -15 23.19 26.45 0.54 o 0.2139E+00 3 2 -15 30.72 28.43 0.65 o 0.1709E+00 4 2 -15 7.71 7.84 0.37 o 0.7800E+00 5 2 -15 33.41 31.29 0.96 o 0.1420E+00 6 2 -15 5.89 5.17 0.57 o 0.8144E+00 7 2 -15 6.39 6.83 0.62 o 0.6369E+00 8 2 -15 16.46 14.82 1.28 o 0.2633E+00 1 3 -15 63.18 68.31 1.02 o 0.4784E-01 2 3 -15 61.69 64.32 1.03 o 0.5131E-01 3 3 -15 2.82 0.46 0.28 o 0.4775E+01 4 3 -15 26.87 28.78 0.74 o 0.1785E+00 5 3 -15 5.63 4.99 0.41 o 0.1154E+01 6 3 -15 30.54 28.57 0.97 o 0.1559E+00 7 3 -15 0.65 1.02 0.45 o 0.8381E+01 8 3 -15 3.64 2.78 0.76 o 0.9614E+00 1 4 -15 12.64 12.53 0.45 o 0.5426E+00 2 4 -15 39.83 40.94 0.87 o 0.1056E+00 3 4 -15 0.35 0.28 0.23 o 0.3274E+02 4 4 -15 6.84 6.70 0.42 o 0.8695E+00 5 4 -15 2.96 3.30 0.37 o 0.2103E+01 6 4 -15 14.51 16.87 0.77 o 0.3487E+00 7 4 -15 2.39 2.81 0.53 o 0.2019E+01 1 5 -15 51.43 51.86 1.12 o 0.7070E-01 2 5 -15 4.60 4.43 0.35 o 0.1515E+01 3 5 -15 9.87 10.57 0.49 o 0.4877E+00 4 5 -15 2.67 2.52 0.44 o 0.2317E+01 5 5 -15 30.25 27.48 1.09 o 0.1598E+00 6 5 -15 1.79 1.54 0.49 o 0.3253E+01 1 6 -15 5.41 4.42 0.56 o 0.9278E+00 2 6 -15 7.46 7.13 0.59 o 0.5846E+00 3 6 -15 7.41 6.58 0.61 o 0.5748E+00 4 6 -15 0.52 0.78 0.45 o 0.1036E+02 0 0 -14 347.10 376.05 6.47 o 0.2015E-02 2 0 -14 20.09 18.56 0.53 o 0.3156E+00 4 0 -14 739.16 766.15 17.44 o 0.4530E-03 6 0 -14 73.97 77.68 3.01 o 0.2937E-01 8 0 -14 6.70 8.82 1.28 o 0.2119E+00 0 1 -14 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27.38 28.84 1.01 o 0.1666E+00 2 8 9 18.39 18.40 0.85 o 0.2911E+00 3 8 9 20.35 16.84 0.94 o 0.2799E+00 0 0 10 2786.50 2657.47 70.32 o 0.3575E-04 2 0 10 74.28 77.20 1.44 o 0.3749E-01 4 0 10 576.08 604.56 11.04 o 0.7666E-03 6 0 10 145.09 139.90 2.80 o 0.1184E-01 8 0 10 166.01 174.35 3.04 o 0.8392E-02 10 0 10 4.25 1.30 0.64 o 0.1175E+01 0 1 10 47.32 37.90 0.95 o 0.1029E+00 1 1 10 462.95 443.54 5.93 o 0.1393E-02 2 1 10 120.64 117.13 1.53 o 0.1749E-01 3 1 10 242.77 232.89 2.70 o 0.4979E-02 4 1 10 114.18 112.46 1.74 o 0.1911E-01 5 1 10 121.07 126.69 1.65 o 0.1575E-01 6 1 10 46.25 43.79 0.77 o 0.9163E-01 7 1 10 13.13 11.15 0.42 o 0.5903E+00 8 1 10 25.82 26.75 0.59 o 0.2008E+00 9 1 10 8.33 10.58 0.41 o 0.6030E+00 10 1 10 6.99 6.62 0.55 o 0.6862E+00 0 2 10 33.89 36.86 0.61 o 0.1331E+00 1 2 10 717.85 724.93 8.15 o 0.5640E-03 2 2 10 269.68 236.94 2.78 o 0.4509E-02 3 2 10 177.58 188.79 2.30 o 0.7678E-02 4 2 10 15.84 15.78 0.37 o 0.4358E+00 5 2 10 165.37 169.33 2.09 o 0.9292E-02 6 2 10 37.48 34.46 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204.75 209.94 2.64 o 0.6141E-02 2 5 10 62.17 64.79 0.92 o 0.5104E-01 3 5 10 131.33 141.19 1.71 o 0.1326E-01 4 5 10 15.84 15.65 0.45 o 0.4146E+00 5 5 10 25.37 22.50 0.52 o 0.2423E+00 6 5 10 23.65 20.21 0.53 o 0.2735E+00 7 5 10 34.69 31.69 0.83 o 0.1412E+00 8 5 10 0.65 0.28 0.32 o 0.1695E+02 0 6 10 6.01 5.94 0.40 o 0.9994E+00 1 6 10 3.53 3.77 0.25 o 0.2234E+01 2 6 10 11.50 10.36 0.41 o 0.5032E+00 3 6 10 46.89 46.52 0.83 o 0.8530E-01 4 6 10 106.36 102.01 1.51 o 0.2201E-01 5 6 10 12.26 11.22 0.46 o 0.5878E+00 6 6 10 6.40 5.21 0.50 o 0.8412E+00 7 6 10 0.72 0.66 0.34 o 0.1072E+02 0 7 10 187.79 190.85 3.62 o 0.6890E-02 1 7 10 1.91 2.34 0.27 o 0.3939E+01 2 7 10 0.77 1.51 0.24 o 0.8017E+01 3 7 10 3.35 3.55 0.36 o 0.2078E+01 4 7 10 4.21 4.62 0.43 o 0.1338E+01 5 7 10 3.47 2.98 0.41 o 0.1946E+01 0 8 10 4.81 6.21 0.74 o 0.6612E+00 1 8 10 16.00 15.92 0.82 o 0.3419E+00 2 8 10 3.23 2.92 0.48 o 0.1791E+01 2 0 11 2645.50 2566.03 50.47 o 0.4168E-04 4 0 11 157.19 168.66 3.84 o 0.8711E-02 6 0 11 352.90 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