data_2239472 _audit_creation_date 14-02-11 _audit_creation_method CRYSTALS _cell_angle_alpha 99.0734(8) _cell_angle_beta 90.1887(9) _cell_angle_gamma 116.4041(10) _cell_length_a 11.2102(3) _cell_length_b 11.5909(3) _cell_length_c 12.3569(4) _cod_data_source_file zs2286Isup2.hkl _cod_data_source_block I loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 0 174.03 167.32 3.90 o 0.8734E-02 3 0 0 1439.29 1562.43 32.52 o 0.2357E-04 4 0 0 2591.77 2544.99 51.75 o 0.9304E-05 5 0 0 184.95 172.36 4.49 o 0.7949E-02 6 0 0 825.64 838.55 16.65 o 0.1083E-03 7 0 0 405.91 400.67 9.22 o 0.8350E-03 8 0 0 1088.53 1059.79 24.73 o 0.6111E-04 9 0 0 32.16 29.21 3.06 o 0.8054E-02 10 0 0 0.05 6.01 2.12 < 0.0000E+00 11 0 0 7.65 0.45 4.31 < 0.0000E+00 12 0 0 0.51 0.00 5.54 < 0.0000E+00 13 0 0 20.69 0.40 20.89 < 0.0000E+00 -13 1 0 0.92 0.02 7.09 < 0.0000E+00 -12 1 0 2.46 8.66 8.12 < 0.0000E+00 -11 1 0 12.84 5.95 5.06 o 0.2053E-01 -10 1 0 42.76 51.13 3.80 o 0.9463E-02 -9 1 0 205.13 195.31 6.45 o 0.6216E-02 -8 1 0 323.11 351.26 8.34 o 0.1176E-02 -7 1 0 150.49 154.06 4.29 o 0.1003E-01 -6 1 0 186.46 179.54 5.33 o 0.7614E-02 -5 1 0 125.01 140.31 3.71 o 0.1125E-01 -4 1 0 190.14 166.95 4.65 o 0.7710E-02 -3 1 0 2012.45 2032.28 47.73 o 0.1379E-04 -2 1 0 6401.51 10202.54 462.28 o 0.3124E-06 1 1 0 1767.21 2871.91 41.44 o 0.4769E-05 2 1 0 3357.40 4080.57 59.24 o 0.3053E-05 3 1 0 5849.86 5872.20 148.74 o 0.1867E-05 4 1 0 1495.71 1533.77 27.99 o 0.2605E-04 5 1 0 50.74 36.35 2.04 o 0.7675E-02 6 1 0 346.71 329.71 7.84 o 0.1448E-02 7 1 0 159.45 142.98 4.84 o 0.1022E-01 8 1 0 605.56 645.66 15.78 o 0.2008E-03 9 1 0 103.84 114.26 4.80 o 0.1298E-01 10 1 0 41.24 31.23 4.77 o 0.7687E-02 11 1 0 11.47 2.67 7.36 < 0.0000E+00 12 1 0 18.33 2.34 10.35 < 0.0000E+00 -13 2 0 5.94 5.92 8.85 < 0.0000E+00 -12 2 0 13.25 9.18 6.20 o 0.1561E-01 -11 2 0 6.96 8.03 3.75 < 0.0000E+00 -10 2 0 48.75 44.14 4.07 o 0.8913E-02 -9 2 0 523.78 513.25 13.19 o 0.4008E-03 -8 2 0 118.80 124.20 4.94 o 0.1317E-01 -7 2 0 3.48 0.09 2.16 < 0.0000E+00 -6 2 0 2012.31 1905.30 44.37 o 0.1657E-04 -5 2 0 2235.22 2068.23 48.45 o 0.1381E-04 -4 2 0 3828.69 3845.47 77.94 o 0.4037E-05 -3 2 0 3304.67 3332.51 73.12 o 0.5121E-05 -2 2 0 47.26 61.61 1.39 o 0.1014E-01 -1 2 0 185.40 220.47 3.85 o 0.4008E-02 0 2 0 1013.33 1093.96 14.85 o 0.5088E-04 1 2 0 58.29 62.91 1.26 o 0.1113E-01 2 2 0 2920.93 3619.07 43.42 o 0.4047E-05 3 2 0 320.10 382.00 5.57 o 0.8577E-03 4 2 0 56.58 50.04 2.55 o 0.9574E-02 5 2 0 133.13 125.78 4.00 o 0.1262E-01 6 2 0 22.53 26.31 2.53 o 0.8044E-02 7 2 0 76.81 83.43 3.24 o 0.1299E-01 8 2 0 49.16 43.22 3.35 o 0.8846E-02 9 2 0 -2.80 2.71 3.93 < 0.0000E+00 10 2 0 43.42 25.55 9.52 o 0.7192E-02 11 2 0 33.80 29.92 10.41 o 0.8026E-02 12 2 0 -5.12 8.61 13.93 < 0.0000E+00 -14 3 0 28.47 2.13 14.13 o 0.2632E-02 -13 3 0 -7.03 0.81 5.37 < 0.0000E+00 -12 3 0 30.04 24.68 6.13 o 0.7934E-02 -11 3 0 58.29 60.21 4.22 o 0.1111E-01 -10 3 0 78.90 84.50 3.60 o 0.1317E-01 -9 3 0 26.88 32.50 2.79 o 0.7990E-02 -8 3 0 45.52 54.61 2.94 o 0.9797E-02 -7 3 0 183.21 185.65 4.80 o 0.7507E-02 -6 3 0 441.34 464.18 9.54 o 0.5202E-03 -5 3 0 2918.97 2608.95 56.75 o 0.8553E-05 -4 3 0 205.60 198.85 4.11 o 0.6056E-02 -3 3 0 937.37 912.20 18.53 o 0.8670E-04 -2 3 0 195.36 220.96 3.97 o 0.4449E-02 -1 3 0 306.71 335.72 4.94 o 0.1333E-02 0 3 0 1645.75 1713.98 22.44 o 0.1955E-04 1 3 0 1182.67 1254.03 15.84 o 0.4049E-04 2 3 0 897.15 884.87 12.86 o 0.9527E-04 3 3 0 4720.79 4343.80 86.57 o 0.3544E-05 4 3 0 68.55 75.31 3.97 o 0.1227E-01 5 3 0 292.69 305.45 10.50 o 0.1836E-02 6 3 0 132.42 147.05 7.25 o 0.1001E-01 7 3 0 63.19 67.22 6.01 o 0.1173E-01 8 3 0 0.41 0.04 3.67 < 0.0000E+00 9 3 0 43.63 34.82 8.11 o 0.7950E-02 10 3 0 64.42 60.79 10.21 o 0.1111E-01 11 3 0 45.81 39.10 8.10 o 0.8434E-02 -14 4 0 6.66 3.54 9.31 < 0.0000E+00 -13 4 0 17.10 0.29 9.03 < 0.0000E+00 -12 4 0 -7.85 0.22 4.90 < 0.0000E+00 -11 4 0 2.10 2.25 3.34 < 0.0000E+00 -10 4 0 25.14 19.14 3.70 o 0.8446E-02 -9 4 0 26.78 28.47 2.60 o 0.8091E-02 -8 4 0 439.04 383.73 10.62 o 0.8478E-03 -7 4 0 1134.15 1033.44 24.98 o 0.6217E-04 -6 4 0 55.87 57.63 2.32 o 0.1084E-01 -5 4 0 2808.93 2522.37 50.73 o 0.9195E-05 -4 4 0 342.34 323.04 6.67 o 0.1494E-02 -3 4 0 26.75 22.31 1.43 o 0.8136E-02 -2 4 0 282.07 299.78 4.70 o 0.1888E-02 -1 4 0 0.35 1.95 0.59 < 0.0000E+00 0 4 0 88.43 93.18 1.86 o 0.1372E-01 1 4 0 39.97 31.20 1.43 o 0.7658E-02 2 4 0 57.58 50.03 1.86 o 0.9336E-02 3 4 0 68.89 64.88 2.59 o 0.1136E-01 4 4 0 185.72 168.30 5.48 o 0.7957E-02 5 4 0 130.47 132.15 5.94 o 0.1278E-01 6 4 0 95.31 71.79 6.35 o 0.1010E-01 7 4 0 13.65 33.17 5.08 o 0.7232E-02 8 4 0 54.55 58.54 6.07 o 0.1070E-01 9 4 0 5.33 11.13 6.71 < 0.0000E+00 10 4 0 10.31 8.33 6.54 < 0.0000E+00 -14 5 0 29.08 34.51 10.35 o 0.8119E-02 -13 5 0 -7.78 0.83 8.77 < 0.0000E+00 -12 5 0 -3.28 0.03 4.12 < 0.0000E+00 -11 5 0 -0.96 2.05 2.07 < 0.0000E+00 -10 5 0 100.26 107.25 4.58 o 0.1350E-01 -9 5 0 47.83 37.06 3.60 o 0.7927E-02 -8 5 0 67.59 62.24 3.43 o 0.1081E-01 -7 5 0 49.77 63.81 2.67 o 0.1038E-01 -6 5 0 1663.87 1631.12 38.16 o 0.2362E-04 -5 5 0 195.30 164.64 4.92 o 0.7397E-02 -4 5 0 1443.30 1472.09 27.36 o 0.2871E-04 -3 5 0 672.72 599.17 12.34 o 0.2383E-03 -2 5 0 100.07 80.42 2.18 o 0.1142E-01 -1 5 0 -1.13 0.07 1.67 < 0.0000E+00 0 5 0 1459.31 1480.92 18.21 o 0.2821E-04 1 5 0 51.54 46.57 1.72 o 0.8951E-02 2 5 0 17.68 24.51 1.60 o 0.7818E-02 3 5 0 895.89 959.80 14.30 o 0.7641E-04 4 5 0 8.65 2.20 3.73 o 0.2607E-02 5 5 0 -1.78 0.28 6.61 < 0.0000E+00 6 5 0 57.96 55.57 5.66 o 0.1054E-01 7 5 0 5.94 3.26 5.10 < 0.0000E+00 8 5 0 6.55 6.46 6.52 < 0.0000E+00 9 5 0 14.88 13.38 8.07 < 0.0000E+00 10 5 0 9.22 5.72 7.89 < 0.0000E+00 -14 6 0 12.08 5.51 7.75 < 0.0000E+00 -13 6 0 18.95 8.76 6.75 o 0.1514E-01 -12 6 0 16.39 16.55 6.55 o 0.9736E-02 -11 6 0 20.38 24.22 5.07 o 0.8037E-02 -10 6 0 36.56 51.36 5.00 o 0.9006E-02 -9 6 0 21.44 19.71 3.82 o 0.8621E-02 -8 6 0 51.07 49.80 4.03 o 0.9912E-02 -7 6 0 27.91 29.68 2.92 o 0.8111E-02 -6 6 0 158.58 144.24 4.56 o 0.1030E-01 -5 6 0 655.58 575.42 13.23 o 0.2648E-03 -4 6 0 1696.05 1507.98 28.11 o 0.2605E-04 -3 6 0 38.83 49.05 2.23 o 0.9063E-02 -2 6 0 664.56 596.25 10.10 o 0.2435E-03 -1 6 0 1.05 0.36 1.64 < 0.0000E+00 0 6 0 61.45 72.06 2.10 o 0.1156E-01 1 6 0 76.57 83.24 2.37 o 0.1305E-01 2 6 0 153.21 140.85 3.37 o 0.1079E-01 3 6 0 2.05 1.78 4.30 < 0.0000E+00 4 6 0 177.79 164.13 7.01 o 0.8565E-02 5 6 0 9.01 3.39 4.12 o 0.1102E-01 6 6 0 19.92 18.04 4.72 o 0.9013E-02 7 6 0 20.43 17.41 5.38 o 0.9074E-02 8 6 0 33.08 34.46 7.43 o 0.8360E-02 9 6 0 -1.50 1.16 16.87 < 0.0000E+00 -14 7 0 5.22 12.44 9.22 < 0.0000E+00 -13 7 0 -3.07 7.18 7.99 < 0.0000E+00 -12 7 0 26.42 17.23 8.40 o 0.8783E-02 -11 7 0 3.69 1.66 5.43 < 0.0000E+00 -10 7 0 186.18 168.08 9.68 o 0.7918E-02 -9 7 0 149.42 141.57 9.83 o 0.1119E-01 -8 7 0 357.89 355.24 10.66 o 0.1183E-02 -7 7 0 157.87 151.75 5.03 o 0.1035E-01 -6 7 0 233.09 255.43 6.26 o 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2.02 o 0.2019E-01 -1 8 0 587.81 563.08 10.77 o 0.3033E-03 0 8 0 606.62 619.91 11.46 o 0.2341E-03 1 8 0 85.97 93.72 3.09 o 0.1340E-01 2 8 0 118.51 137.11 4.24 o 0.1056E-01 3 8 0 83.61 73.72 3.74 o 0.1162E-01 4 8 0 53.66 42.99 7.28 o 0.8491E-02 5 8 0 68.21 63.69 8.26 o 0.1142E-01 6 8 0 19.19 23.45 6.54 o 0.8045E-02 7 8 0 0.72 0.19 8.00 < 0.0000E+00 -14 9 0 -10.04 5.58 15.57 < 0.0000E+00 -13 9 0 -12.90 12.30 14.54 < 0.0000E+00 -12 9 0 10.45 2.71 11.67 < 0.0000E+00 -11 9 0 5.12 6.93 8.81 < 0.0000E+00 -10 9 0 2.87 2.78 7.19 < 0.0000E+00 -9 9 0 188.91 186.38 8.07 o 0.7219E-02 -8 9 0 150.54 144.37 6.38 o 0.1108E-01 -7 9 0 2.53 6.78 3.95 < 0.0000E+00 -6 9 0 60.27 58.76 4.79 o 0.1088E-01 -5 9 0 6.91 4.08 3.82 < 0.0000E+00 -4 9 0 127.69 134.67 4.99 o 0.1185E-01 -3 9 0 2.82 1.89 3.26 < 0.0000E+00 -2 9 0 295.93 313.34 6.58 o 0.1648E-02 -1 9 0 126.58 123.18 4.19 o 0.1319E-01 0 9 0 371.04 344.43 9.04 o 0.1208E-02 1 9 0 296.05 307.09 8.41 o 0.1778E-02 2 9 0 12.86 22.95 3.11 o 0.7715E-02 3 9 0 25.47 18.03 6.39 o 0.8594E-02 4 9 0 2.66 0.67 6.04 < 0.0000E+00 5 9 0 13.25 6.77 7.43 < 0.0000E+00 6 9 0 12.49 29.02 8.91 < 0.0000E+00 -14 10 0 -2.25 0.06 12.90 < 0.0000E+00 -13 10 0 20.07 6.20 11.27 < 0.0000E+00 -12 10 0 4.71 10.10 8.81 < 0.0000E+00 -11 10 0 24.99 48.07 8.60 o 0.8085E-02 -10 10 0 11.88 14.16 11.27 < 0.0000E+00 -9 10 0 92.99 74.96 8.14 o 0.1079E-01 -8 10 0 7.48 0.36 4.79 < 0.0000E+00 -7 10 0 127.71 109.21 8.62 o 0.1201E-01 -6 10 0 226.64 226.14 9.80 o 0.4481E-02 -5 10 0 66.57 76.00 5.80 o 0.1205E-01 -4 10 0 117.57 118.63 6.05 o 0.1404E-01 -3 10 0 136.82 138.35 5.58 o 0.1232E-01 -2 10 0 121.05 120.80 4.75 o 0.1382E-01 -1 10 0 -0.05 1.63 2.29 < 0.0000E+00 0 10 0 73.48 74.98 4.97 o 0.1286E-01 1 10 0 109.85 114.71 7.62 o 0.1348E-01 2 10 0 69.50 57.15 7.21 o 0.9884E-02 3 10 0 35.09 30.63 7.02 o 0.8004E-02 4 10 0 11.61 1.77 9.76 < 0.0000E+00 5 10 0 0.72 6.78 7.90 < 0.0000E+00 -13 11 0 21.10 20.72 17.61 < 0.0000E+00 -12 11 0 17.41 22.70 11.67 < 0.0000E+00 -11 11 0 19.25 31.05 13.52 < 0.0000E+00 -10 11 0 3.38 2.66 6.23 < 0.0000E+00 -9 11 0 -1.33 0.01 8.54 < 0.0000E+00 -8 11 0 2.36 2.74 6.35 < 0.0000E+00 -7 11 0 101.49 104.65 7.17 o 0.1413E-01 -6 11 0 0.51 0.12 3.49 < 0.0000E+00 -5 11 0 133.13 144.45 9.55 o 0.1063E-01 -4 11 0 241.49 268.61 9.26 o 0.2448E-02 -3 11 0 -4.78 2.43 4.67 < 0.0000E+00 -2 11 0 245.58 245.77 8.85 o 0.3533E-02 -1 11 0 80.50 86.32 5.69 o 0.1326E-01 0 11 0 151.36 155.86 8.69 o 0.1001E-01 1 11 0 10.24 20.11 10.14 < 0.0000E+00 2 11 0 -11.57 1.76 9.85 < 0.0000E+00 3 11 0 73.39 62.64 10.96 o 0.1063E-01 -12 12 0 19.87 0.66 13.52 < 0.0000E+00 -11 12 0 2.77 4.88 8.41 < 0.0000E+00 -10 12 0 8.09 1.08 10.03 < 0.0000E+00 -9 12 0 81.42 86.98 10.29 o 0.1331E-01 -8 12 0 -0.41 9.90 4.32 < 0.0000E+00 -7 12 0 151.36 131.17 11.26 o 0.1077E-01 -6 12 0 51.72 39.66 8.59 o 0.8063E-02 -5 12 0 95.65 98.63 9.42 o 0.1408E-01 -4 12 0 27.34 20.79 7.75 o 0.8179E-02 -3 12 0 21.92 7.89 8.59 o 0.1592E-01 -2 12 0 19.97 16.32 6.68 o 0.9481E-02 -1 12 0 -2.46 4.57 6.49 < 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-14 1 10.86 3.43 7.48 < 0.0000E+00 5 -14 1 14.13 25.50 7.21 o 0.7551E-02 6 -14 1 20.79 24.43 9.02 o 0.8003E-02 7 -14 1 20.38 16.57 8.37 o 0.9277E-02 8 -14 1 47.31 45.79 10.00 o 0.9408E-02 9 -14 1 14.54 19.63 8.12 < 0.0000E+00 10 -14 1 18.64 13.23 10.20 < 0.0000E+00 0 -13 1 -2.66 21.19 14.13 < 0.0000E+00 1 -13 1 11.88 0.58 12.08 < 0.0000E+00 2 -13 1 95.34 81.44 9.72 o 0.1202E-01 3 -13 1 -0.10 4.09 5.91 < 0.0000E+00 4 -13 1 -22.84 1.12 8.24 < 0.0000E+00 5 -13 1 2.46 0.40 7.81 < 0.0000E+00 6 -13 1 2.77 0.41 7.90 < 0.0000E+00 7 -13 1 16.18 7.13 6.53 o 0.1837E-01 8 -13 1 4.92 1.04 6.89 < 0.0000E+00 9 -13 1 6.25 1.45 9.63 < 0.0000E+00 10 -13 1 -4.71 0.17 7.89 < 0.0000E+00 11 -13 1 4.20 0.03 7.89 < 0.0000E+00 12 -13 1 -2.25 3.34 13.52 < 0.0000E+00 -2 -12 1 4.10 0.78 20.28 < 0.0000E+00 -1 -12 1 59.60 41.81 15.77 o 0.7948E-02 0 -12 1 35.02 36.43 12.70 o 0.8497E-02 1 -12 1 3.69 13.00 7.07 < 0.0000E+00 2 -12 1 2.46 0.01 7.65 < 0.0000E+00 3 -12 1 68.21 59.07 7.68 o 0.1032E-01 4 -12 1 47.93 54.49 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6.86 6.76 < 0.0000E+00 4 -7 9 1.64 9.33 12.82 < 0.0000E+00 5 -7 9 3.89 7.23 3.98 < 0.0000E+00 6 -7 9 7.07 0.42 4.00 < 0.0000E+00 7 -7 9 251.01 260.84 11.62 o 0.2831E-02 8 -7 9 30.52 26.84 12.08 o 0.7990E-02 9 -7 9 7.58 11.89 8.81 < 0.0000E+00 10 -7 9 26.22 21.64 9.01 o 0.8224E-02 11 -7 9 28.27 2.86 14.13 o 0.5586E-02 12 -7 9 20.38 0.02 8.42 o 0.2078E-02 -7 -6 9 -8.81 2.83 8.33 < 0.0000E+00 -6 -6 9 -1.33 0.39 9.98 < 0.0000E+00 -5 -6 9 3.48 6.89 3.89 < 0.0000E+00 -4 -6 9 4.57 1.77 3.35 < 0.0000E+00 -3 -6 9 26.15 22.85 3.19 o 0.8160E-02 -2 -6 9 62.37 71.54 5.67 o 0.1165E-01 -1 -6 9 9.63 17.68 7.37 < 0.0000E+00 0 -6 9 3.07 4.17 5.94 < 0.0000E+00 1 -6 9 3.48 6.32 5.94 < 0.0000E+00 2 -6 9 21.30 15.30 6.35 o 0.9696E-02 3 -6 9 152.39 151.57 10.45 o 0.1082E-01 4 -6 9 71.89 80.37 8.40 o 0.1253E-01 5 -6 9 34.51 43.29 4.22 o 0.8617E-02 6 -6 9 239.23 262.94 16.59 o 0.2657E-02 7 -6 9 54.28 50.45 9.22 o 0.9935E-02 8 -6 9 53.25 79.16 8.19 o 0.1044E-01 9 -6 9 -7.17 22.44 10.45 < 0.0000E+00 10 -6 9 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