data_2239596 _cell_angle_alpha 90.000 _cell_angle_beta 107.868 _cell_angle_gamma 90.000 _cell_length_a 17.7458 _cell_length_b 4.0629 _cell_length_c 14.5745 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8011 _cod_data_source_file su2732Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KARTHI in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.28 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 0.28 1.64 0.23 o 2 0 0 1626.24 2618.37 29.38 o 3 0 0 1315.43 2239.80 28.31 o 4 0 0 4397.24 6978.70 89.56 o 5 0 0 853.00 1257.06 19.01 o 6 0 0 191.11 382.64 6.28 o 7 0 0 405.99 736.87 7.91 o 8 0 0 201.59 352.71 3.97 o 9 0 0 4174.44 7082.78 57.70 o 10 0 0 140.84 232.10 2.75 o 11 0 0 1127.64 2089.84 26.49 o 12 0 0 16.91 26.17 0.96 o 13 0 0 22.83 40.97 1.07 o 14 0 0 0.00 0.03 0.43 o 15 0 0 6.79 8.05 0.73 o 16 0 0 123.85 199.57 5.16 o 17 0 0 0.18 0.28 0.78 o 18 0 0 24.76 39.53 3.75 o 19 0 0 127.60 185.05 7.86 o 20 0 0 7.06 11.27 1.73 o 21 0 0 0.61 0.49 1.36 o 1 1 0 143.29 128.49 3.20 o 2 1 0 228.32 213.93 2.83 o 3 1 0 11294.85 10611.15 93.71 o 4 1 0 155.44 146.98 1.79 o 5 1 0 245.86 257.12 2.70 o 6 1 0 364.10 341.19 2.91 o 7 1 0 17.35 12.47 0.58 o 8 1 0 1202.08 1248.91 10.78 o 9 1 0 34.11 28.29 0.77 o 10 1 0 52.61 55.16 0.86 o 11 1 0 18.05 18.28 0.60 o 12 1 0 147.26 145.81 1.81 o 13 1 0 177.52 158.15 1.96 o 14 1 0 0.59 -0.07 0.39 o 15 1 0 38.65 32.31 1.17 o 16 1 0 23.42 20.09 0.99 o 17 1 0 17.70 13.98 1.02 o 18 1 0 0.02 -0.54 0.66 o 19 1 0 8.74 8.36 1.28 o 20 1 0 2.19 1.18 1.02 o 0 2 0 381.36 358.89 11.15 o 1 2 0 105.71 101.26 4.91 o 2 2 0 93.71 105.93 5.35 o 3 2 0 195.93 178.64 2.72 o 4 2 0 132.41 154.49 2.57 o 5 2 0 1088.09 1190.04 23.74 o 6 2 0 314.56 337.85 4.19 o 7 2 0 2.02 1.35 0.44 o 8 2 0 11.52 12.89 0.77 o 9 2 0 14.67 11.14 0.64 o 10 2 0 15.38 11.93 0.91 o 11 2 0 0.79 -0.13 0.35 o 12 2 0 8.29 8.53 0.65 o 13 2 0 47.83 50.75 1.60 o 14 2 0 30.26 27.02 1.66 o 15 2 0 0.38 -0.09 0.59 o 16 2 0 0.13 -0.44 0.59 o 17 2 0 0.41 -0.06 0.63 o 18 2 0 1.49 0.88 0.72 o 19 2 0 2.86 2.84 0.91 o 1 3 0 2.78 2.75 0.73 o 2 3 0 53.61 56.90 1.79 o 3 3 0 23.67 21.82 0.79 o 4 3 0 3.73 3.40 0.55 o 5 3 0 27.72 33.80 1.54 o 6 3 0 29.30 27.20 1.18 o 7 3 0 17.90 16.08 1.16 o 8 3 0 3.58 2.29 0.86 o 9 3 0 0.49 0.25 0.80 o 10 3 0 18.33 19.52 1.35 o 11 3 0 13.19 11.98 1.23 o 12 3 0 0.07 0.29 0.85 o 13 3 0 1.81 1.42 0.77 o 14 3 0 0.08 1.02 0.79 o 15 3 0 22.40 23.09 1.45 o 16 3 0 23.02 24.65 1.34 o 0 4 0 0.01 -0.14 0.98 o 1 4 0 3.35 1.98 0.80 o 2 4 0 0.00 -0.67 0.72 o 3 4 0 0.02 -0.38 0.63 o 4 4 0 0.07 -0.01 0.75 o 5 4 0 1.56 1.83 1.00 o 6 4 0 3.09 3.77 0.85 o 7 4 0 0.25 0.47 1.12 o 8 4 0 9.82 9.95 1.16 o 9 4 0 1.26 3.39 1.04 o 10 4 0 5.74 7.07 1.28 o 11 4 0 10.83 10.27 1.37 o 12 4 0 1.81 1.20 1.09 o 1 5 0 1.58 -0.09 1.69 o 2 5 0 5.43 8.63 1.91 o 3 5 0 1.31 0.78 1.26 o -20 1 1 20.26 16.78 1.57 o -19 1 1 6.13 5.38 1.16 o -18 1 1 12.37 8.83 1.16 o -17 1 1 8.16 5.91 0.68 o -16 1 1 149.59 133.65 2.14 o -15 1 1 25.75 23.80 0.89 o -14 1 1 0.91 0.16 0.44 o -13 1 1 18.50 19.47 0.88 o -12 1 1 14.76 11.91 0.54 o -11 1 1 313.19 327.32 2.93 o -10 1 1 124.49 120.41 1.31 o -9 1 1 5.25 2.28 0.23 o -8 1 1 638.38 695.59 5.59 o -7 1 1 36.37 32.28 0.55 o -6 1 1 1040.09 1019.22 8.32 o -5 1 1 17.32 15.04 0.44 o -4 1 1 6.60 6.33 0.32 o -3 1 1 74.99 78.81 2.22 o -2 1 1 8589.44 8046.83 82.34 o -1 1 1 7040.51 6599.39 73.25 o 0 1 1 1483.72 1430.09 16.36 o 1 1 1 366.39 341.85 3.59 o 2 1 1 287.12 277.99 4.10 o 3 1 1 7383.07 7113.94 77.27 o 4 1 1 1.97 0.42 0.26 o 5 1 1 374.13 364.43 3.44 o 6 1 1 7.62 10.73 0.55 o 7 1 1 128.28 146.68 2.19 o 8 1 1 194.99 209.06 2.03 o 9 1 1 335.17 357.25 3.35 o 10 1 1 46.80 46.50 0.89 o 11 1 1 181.44 181.14 2.14 o 12 1 1 65.06 62.82 1.19 o 13 1 1 13.91 17.77 0.78 o 14 1 1 5.63 5.26 0.77 o 15 1 1 7.34 5.35 0.61 o 16 1 1 2.73 2.62 0.58 o 17 1 1 88.37 78.72 2.41 o 18 1 1 3.62 3.94 0.88 o 19 1 1 8.31 7.20 1.26 o 20 1 1 0.04 -0.53 0.97 o -19 2 1 5.22 3.87 0.87 o -18 2 1 4.74 4.85 0.82 o -17 2 1 6.19 5.52 0.77 o -16 2 1 11.15 14.22 0.94 o -15 2 1 63.25 64.98 1.68 o -14 2 1 140.40 131.11 2.23 o -13 2 1 38.88 34.83 1.20 o -12 2 1 0.80 -0.04 0.43 o -11 2 1 0.74 0.16 0.39 o -10 2 1 30.96 29.60 1.15 o -9 2 1 89.01 88.78 1.67 o -8 2 1 262.85 268.96 3.16 o -7 2 1 13.11 11.95 0.66 o -6 2 1 419.58 458.99 8.25 o -5 2 1 11.61 9.56 0.93 o -4 2 1 13.52 14.12 0.66 o -3 2 1 32.71 36.52 0.93 o -2 2 1 695.72 664.67 9.55 o -1 2 1 117.62 124.27 6.08 o 0 2 1 51.93 56.77 2.06 o 1 2 1 832.86 830.87 10.33 o 2 2 1 421.04 433.39 10.23 o 3 2 1 1337.12 1358.37 15.23 o 4 2 1 176.35 180.63 5.09 o 5 2 1 673.97 676.98 6.63 o 6 2 1 58.89 60.15 2.01 o 7 2 1 423.95 413.18 4.80 o 8 2 1 30.71 27.23 0.96 o 9 2 1 4.38 3.95 0.43 o 10 2 1 5.20 5.15 1.11 o 11 2 1 14.95 13.61 0.68 o 12 2 1 24.83 26.63 0.96 o 13 2 1 27.11 26.76 1.87 o 14 2 1 327.46 319.87 4.00 o 15 2 1 5.13 3.74 0.69 o 16 2 1 14.12 15.05 0.99 o 17 2 1 19.39 19.74 1.12 o 18 2 1 11.08 9.11 0.93 o -17 3 1 0.12 -0.53 0.81 o -16 3 1 3.80 3.04 0.95 o -15 3 1 0.00 -0.76 0.76 o -14 3 1 1.65 0.13 0.77 o -13 3 1 16.72 13.08 1.10 o -12 3 1 8.48 7.46 1.13 o -11 3 1 107.66 106.10 2.97 o -10 3 1 0.71 0.62 0.85 o -9 3 1 5.75 3.56 0.90 o -8 3 1 8.33 7.62 0.98 o -7 3 1 85.12 83.29 2.21 o -6 3 1 57.44 58.76 1.48 o -5 3 1 0.20 -0.41 0.41 o -4 3 1 0.06 -0.44 0.44 o -3 3 1 32.56 35.60 1.10 o -2 3 1 0.56 0.25 0.61 o -1 3 1 68.77 66.48 2.07 o 0 3 1 2.58 1.34 0.71 o 1 3 1 16.17 18.99 1.27 o 2 3 1 45.96 46.16 1.76 o 3 3 1 0.00 -0.38 0.38 o 4 3 1 2.12 2.48 0.38 o 5 3 1 30.49 27.82 0.96 o 6 3 1 113.75 109.11 2.55 o 7 3 1 1.71 0.16 0.88 o 8 3 1 65.74 61.05 2.12 o 9 3 1 3.97 2.60 0.91 o 10 3 1 12.30 11.73 1.31 o 11 3 1 0.11 0.89 0.98 o 12 3 1 38.54 42.92 2.82 o 13 3 1 4.96 5.00 0.88 o 14 3 1 6.48 6.32 1.01 o 15 3 1 6.02 6.14 1.09 o 16 3 1 6.67 5.14 0.95 o -13 4 1 0.87 0.52 1.15 o -12 4 1 0.16 -0.80 0.98 o -11 4 1 0.00 0.40 1.00 o -10 4 1 8.68 6.59 1.19 o -9 4 1 14.38 16.87 1.38 o -8 4 1 0.25 0.22 0.87 o -7 4 1 0.10 0.72 0.81 o -6 4 1 2.45 3.11 0.86 o -5 4 1 2.74 3.93 1.00 o -4 4 1 2.56 2.23 0.89 o -3 4 1 4.44 4.57 1.06 o -2 4 1 28.57 29.26 1.55 o -1 4 1 11.39 11.93 1.14 o 0 4 1 2.08 3.57 0.90 o 1 4 1 8.85 6.54 1.27 o 2 4 1 2.43 3.00 0.98 o 3 4 1 0.24 -0.34 0.75 o 4 4 1 3.80 3.55 1.00 o 5 4 1 14.54 16.99 1.16 o 6 4 1 8.98 8.00 1.09 o 7 4 1 8.60 9.04 1.19 o 8 4 1 0.00 1.38 1.01 o 9 4 1 20.76 21.56 1.80 o 10 4 1 1.33 1.39 1.04 o 11 4 1 1.85 0.80 1.06 o 12 4 1 1.10 0.93 1.13 o -3 5 1 1.53 0.68 1.16 o -2 5 1 0.00 0.95 1.50 o -1 5 1 0.18 0.13 1.74 o 0 5 1 2.19 1.75 2.20 o 1 5 1 0.61 1.29 1.50 o 2 5 1 7.80 7.54 1.84 o -21 0 2 21.44 25.91 2.27 o -20 0 2 33.42 42.60 9.26 o -19 0 2 23.82 24.96 1.59 o -18 0 2 67.24 75.54 2.57 o -17 0 2 176.31 178.13 5.40 o -16 0 2 71.37 69.13 2.78 o -15 0 2 0.49 -0.45 0.56 o -14 0 2 79.44 85.67 3.73 o -13 0 2 25.14 27.77 0.94 o -12 0 2 33.78 42.55 1.23 o -11 0 2 155.56 164.82 5.22 o -10 0 2 1099.45 1206.87 19.79 o -9 0 2 76.74 92.62 2.58 o -8 0 2 93.92 97.65 2.20 o -7 0 2 109.06 122.92 2.45 o -6 0 2 37.99 27.85 0.60 o -5 0 2 5519.62 5303.02 48.77 o -4 0 2 46.53 58.25 0.85 o -3 0 2 3903.58 3563.18 35.44 o -2 0 2 244.78 211.81 2.51 o -1 0 2 293.46 263.06 2.63 o 0 0 2 150.39 141.05 1.42 o 1 0 2 10691.39 9420.22 77.82 o 2 0 2 3013.30 2794.97 22.88 o 3 0 2 248.54 229.19 2.30 o 4 0 2 6393.32 5815.15 58.32 o 5 0 2 446.12 459.89 4.71 o 6 0 2 882.78 850.66 8.36 o 7 0 2 302.50 337.39 4.08 o 8 0 2 384.12 422.19 4.59 o 9 0 2 121.52 131.86 1.92 o 10 0 2 119.82 118.06 1.92 o 11 0 2 390.75 369.58 4.34 o 12 0 2 97.50 94.72 2.38 o 13 0 2 0.48 0.58 0.41 o 14 0 2 11.22 9.67 0.81 o 15 0 2 140.04 145.61 4.47 o 16 0 2 47.58 49.74 2.08 o 17 0 2 45.14 45.73 2.10 o 18 0 2 6.44 4.31 1.49 o 19 0 2 0.44 -0.45 1.22 o 20 0 2 4.26 1.53 1.44 o -21 1 2 10.56 8.43 1.39 o -20 1 2 0.87 -0.26 0.92 o -19 1 2 12.80 12.10 1.16 o -18 1 2 0.84 0.63 0.62 o -17 1 2 49.35 47.86 1.30 o -16 1 2 75.95 64.33 1.50 o -15 1 2 1.86 1.95 0.62 o -14 1 2 0.18 -0.38 0.38 o -13 1 2 1.06 1.34 0.45 o -12 1 2 43.72 36.17 0.81 o -11 1 2 31.87 31.96 0.89 o -10 1 2 1.55 2.19 0.27 o -9 1 2 79.35 81.32 0.92 o -8 1 2 734.16 767.78 5.89 o -7 1 2 55.02 62.48 0.80 o -6 1 2 159.68 175.49 1.65 o -5 1 2 88.92 69.28 1.06 o -4 1 2 43.83 38.40 0.74 o -3 1 2 5119.75 4898.26 45.54 o -2 1 2 5731.15 5466.58 44.76 o -1 1 2 29.70 25.71 0.97 o 0 1 2 2307.58 2280.17 21.44 o 1 1 2 7693.37 7031.67 61.41 o 2 1 2 12.04 9.89 0.85 o 3 1 2 4531.76 4405.37 34.56 o 4 1 2 1.24 1.10 0.17 o 5 1 2 0.22 0.48 0.16 o 6 1 2 444.44 402.26 3.66 o 7 1 2 843.61 803.49 6.52 o 8 1 2 81.74 88.05 1.25 o 9 1 2 2.80 3.37 0.30 o 10 1 2 309.89 299.96 2.93 o 11 1 2 88.06 91.86 1.47 o 12 1 2 318.33 309.50 3.27 o 13 1 2 12.05 12.76 0.71 o 14 1 2 52.67 46.72 1.33 o 15 1 2 3.86 3.52 0.60 o 16 1 2 29.60 25.85 1.19 o 17 1 2 9.98 7.72 0.93 o 18 1 2 3.43 4.01 0.99 o 19 1 2 20.35 20.38 1.53 o -19 2 2 0.49 -0.68 0.68 o -18 2 2 5.39 6.89 0.87 o -17 2 2 19.34 20.30 1.22 o -16 2 2 60.06 59.62 2.25 o -15 2 2 0.84 0.29 0.55 o -14 2 2 0.83 0.70 0.54 o -13 2 2 17.02 12.40 0.80 o -12 2 2 1.31 0.58 0.46 o -11 2 2 11.13 12.31 0.87 o -10 2 2 0.54 0.31 0.36 o -9 2 2 0.05 0.09 0.48 o -8 2 2 64.07 78.10 1.29 o -7 2 2 150.95 141.48 1.99 o -6 2 2 172.34 157.30 2.16 o -5 2 2 578.89 609.32 6.03 o -4 2 2 564.35 566.89 5.93 o -3 2 2 330.16 330.18 5.91 o -2 2 2 47.96 42.55 1.66 o -1 2 2 44.10 48.19 1.46 o 0 2 2 35.96 45.55 1.43 o 1 2 2 118.58 110.28 2.18 o 2 2 2 182.18 181.67 2.73 o 3 2 2 489.62 525.70 5.35 o 4 2 2 1091.45 1104.37 9.72 o 5 2 2 26.44 26.63 1.06 o 6 2 2 699.21 705.11 6.62 o 7 2 2 26.76 27.31 1.12 o 8 2 2 0.09 0.37 0.35 o 9 2 2 28.16 25.41 0.89 o 10 2 2 60.11 61.12 1.26 o 11 2 2 3.66 4.06 0.52 o 12 2 2 24.93 25.45 0.98 o 13 2 2 20.05 23.20 1.24 o 14 2 2 68.07 68.71 3.82 o 15 2 2 0.05 -0.14 0.62 o 16 2 2 6.60 10.35 0.90 o 17 2 2 1.45 1.46 0.75 o 18 2 2 8.21 7.69 1.01 o -17 3 2 2.12 3.09 0.96 o -16 3 2 2.83 3.38 0.94 o -15 3 2 2.06 2.06 1.06 o -14 3 2 1.57 0.44 0.76 o -13 3 2 22.39 20.99 1.31 o -12 3 2 0.76 -0.12 0.92 o -11 3 2 4.66 3.56 1.04 o -10 3 2 55.70 55.83 2.76 o -9 3 2 60.83 56.61 2.24 o -8 3 2 3.84 3.03 1.09 o -7 3 2 33.66 35.62 3.24 o -6 3 2 0.01 -0.75 0.75 o -5 3 2 67.26 70.21 1.62 o -4 3 2 1.44 1.06 0.43 o -3 3 2 10.37 9.94 0.92 o -2 3 2 6.59 3.68 0.89 o -1 3 2 132.28 131.36 2.94 o 0 3 2 33.88 29.38 1.95 o 1 3 2 1.82 0.16 0.70 o 2 3 2 155.99 161.76 2.43 o 3 3 2 11.00 10.82 0.53 o 4 3 2 2.82 1.96 0.53 o 5 3 2 2.00 0.62 0.96 o 6 3 2 143.80 127.88 2.89 o 7 3 2 85.95 86.57 2.47 o 8 3 2 8.14 6.50 1.09 o 9 3 2 0.00 -0.83 0.83 o 10 3 2 5.53 5.51 1.14 o 11 3 2 17.93 18.09 1.56 o 12 3 2 42.48 41.99 1.76 o 13 3 2 9.89 7.44 1.08 o 14 3 2 7.80 6.08 1.09 o 15 3 2 0.10 0.34 0.76 o 16 3 2 6.85 8.06 1.76 o -13 4 2 2.70 2.02 1.18 o -12 4 2 0.10 0.08 1.00 o -11 4 2 8.76 10.04 1.43 o -10 4 2 44.89 47.33 2.06 o -9 4 2 22.26 25.01 1.56 o -8 4 2 1.24 0.12 0.95 o -7 4 2 2.82 3.22 1.24 o -6 4 2 45.63 47.98 2.29 o -5 4 2 1.66 1.59 1.20 o -4 4 2 0.53 -0.66 0.78 o -3 4 2 9.69 8.79 0.94 o -2 4 2 46.18 46.20 2.97 o -1 4 2 0.18 0.37 0.90 o 0 4 2 0.94 0.95 0.82 o 1 4 2 10.46 11.37 1.13 o 2 4 2 0.82 1.30 0.73 o 3 4 2 40.84 48.31 2.20 o 4 4 2 0.67 1.44 0.81 o 5 4 2 31.37 32.32 1.64 o 6 4 2 60.49 61.23 4.23 o 7 4 2 11.60 12.41 1.29 o 8 4 2 25.98 26.64 1.70 o 9 4 2 37.22 31.15 1.87 o 10 4 2 0.27 0.76 1.13 o 11 4 2 0.12 -0.53 1.11 o -3 5 2 0.33 -1.11 1.15 o -2 5 2 3.21 6.07 2.90 o -1 5 2 0.85 -0.59 2.14 o 0 5 2 1.30 0.33 3.12 o 1 5 2 0.06 -2.12 2.12 o -21 1 3 0.01 -0.65 0.96 o -20 1 3 0.66 1.04 0.99 o -19 1 3 48.92 52.64 2.19 o -18 1 3 14.89 16.43 1.00 o -17 1 3 2.92 2.21 0.58 o -16 1 3 105.89 100.15 1.83 o -15 1 3 3.25 0.91 0.51 o -14 1 3 30.85 27.08 1.01 o -13 1 3 26.66 29.65 0.83 o -12 1 3 196.08 198.60 2.03 o -11 1 3 32.44 38.70 0.72 o -10 1 3 141.63 132.81 1.44 o -9 1 3 47.81 40.33 0.83 o -8 1 3 215.90 210.79 2.11 o -7 1 3 7.10 6.06 0.40 o -6 1 3 686.16 625.24 5.53 o -5 1 3 47.66 53.93 0.79 o -4 1 3 46.30 41.26 0.62 o -3 1 3 650.74 632.07 6.29 o -2 1 3 142.77 129.03 1.70 o -1 1 3 693.89 645.47 6.41 o 0 1 3 1595.12 1532.88 14.58 o 1 1 3 12.49 11.80 0.42 o 2 1 3 175.18 159.79 1.61 o 3 1 3 23.33 29.67 0.57 o 4 1 3 187.38 176.21 1.88 o 5 1 3 295.43 266.43 2.53 o 6 1 3 112.56 101.39 1.29 o 7 1 3 24.73 22.80 0.58 o 8 1 3 14.26 13.78 0.43 o 9 1 3 5.58 6.40 0.39 o 10 1 3 21.82 19.04 0.65 o 11 1 3 11.15 7.55 0.53 o 12 1 3 208.69 199.99 2.76 o 13 1 3 48.80 47.88 1.31 o 14 1 3 0.15 -0.47 0.47 o 15 1 3 47.89 48.39 1.43 o 16 1 3 8.97 10.99 1.42 o 17 1 3 0.53 -0.08 0.75 o 18 1 3 6.20 5.16 1.09 o 19 1 3 0.00 -0.37 0.91 o -20 2 3 0.27 0.57 0.83 o -19 2 3 40.85 47.11 1.62 o -18 2 3 37.14 40.53 1.52 o -17 2 3 1.53 1.17 0.65 o -16 2 3 7.26 9.16 0.85 o -15 2 3 7.26 4.35 0.69 o -14 2 3 0.24 -0.18 0.50 o -13 2 3 124.35 114.02 2.05 o -12 2 3 86.59 86.47 1.80 o -11 2 3 82.75 82.50 1.68 o -10 2 3 0.28 0.31 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