#------------------------------------------------------------------------------ #$Date: 2023-09-20 03:49:23 +0200 (Wed, 20 Sep 2023) $ #$Revision: 286430 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022865.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022865 loop_ _publ_author_name 'Joekar, Delara' 'Hiscock, Lana K.' 'Dawe, Louise N.' _publ_section_title ; Synthesis, crystal structure, and Hirshfeld surface analysis of 3-ferrocenyl-1-(pyridin-2-yl)-1H-pyrazol-5-amine ; _journal_coeditor_code WM5693 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989023008101 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac '[Fe (C5 H5) (C13 H11 N4)]' _chemical_formula_moiety 'C18 H16 Fe N4' _chemical_formula_sum 'C18 H16 Fe N4' _chemical_formula_weight 344.20 _chemical_name_systematic ; 3-Ferrocenyl-1-(pyridin-2-yl)-1H-pyrazol-5-amine ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5-alpha (compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535) ; _cell_angle_alpha 90 _cell_angle_beta 92.878(12) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.349(8) _cell_length_b 6.894(3) _cell_length_c 12.173(5) _cell_measurement_reflns_used 7455 _cell_measurement_temperature 110.15 _cell_measurement_theta_max 24.68 _cell_measurement_theta_min 3.35 _cell_volume 1454.1(11) _computing_cell_refinement ; SAINT (Bruker, 2018) ; _computing_data_collection ; APEX2 (Bruker, 2012) ; _computing_data_reduction ; SAINT (Bruker, 2018) ; _computing_molecular_graphics ; Olex2 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 110.15 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1054 _diffrn_reflns_av_unetI/netI 0.0418 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 37974 _diffrn_reflns_theta_full 25.056 _diffrn_reflns_theta_max 25.056 _diffrn_reflns_theta_min 2.351 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.041 _exptl_absorpt_correction_T_max 0.9561 _exptl_absorpt_correction_T_min 0.8290 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.572 _exptl_crystal_description plate _exptl_crystal_F_000 712 _exptl_crystal_size_max 0.152 _exptl_crystal_size_mid 0.099 _exptl_crystal_size_min 0.037 _refine_diff_density_max 0.421 _refine_diff_density_min -0.316 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 216 _refine_ls_number_reflns 2578 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.015 _refine_ls_R_factor_all 0.0607 _refine_ls_R_factor_gt 0.0355 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+2.1580P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0687 _refine_ls_wR_factor_ref 0.0780 _reflns_number_gt 1877 _reflns_number_total 2578 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5693sup1.cif _cod_data_source_block I _cod_original_cell_volume 1454.0(11) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2022865 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.858 _shelx_estimated_absorpt_t_max 0.962 _shelx_hkl_file ; 2 0 0 -3.12 2.35 2 0 0 -1.44 1.58 2 0 0 1.54 1.96 -2 0 0 -0.88 1.53 -2 0 0 1.83 2.61 -2 0 0 2.37 2.26 -2 0 0 1.74 1.58 -2 0 0 0.64 2.59 -2 0 0 -2.42 1.84 2 0 0 0.30 1.32 2 0 0 2.46 2.39 2 0 0 -1.33 1.75 2 0 0 1.68 2.39 3 0 0 3120.48 91.07 -3 0 0 3149.17 89.27 3 0 0 3182.36 90.01 3 0 0 3085.73 88.87 -3 0 0 3176.75 87.39 3 0 0 3163.49 91.96 -3 0 0 3154.44 90.20 -3 0 0 3175.41 92.00 -3 0 0 3111.93 91.35 -3 0 0 3057.58 92.40 -4 0 0 5047.46 142.57 4 0 0 5085.07 146.69 4 0 0 5027.59 145.23 4 0 0 5004.58 146.14 -4 0 0 5009.17 146.87 -4 0 0 5173.69 140.23 -4 0 0 5121.20 145.51 4 0 0 5055.05 142.29 4 0 0 5096.73 143.44 -4 0 0 5147.68 144.05 -4 0 0 4906.43 145.82 5 0 0 376.44 20.18 5 0 0 335.84 20.69 5 0 0 330.14 17.96 -5 0 0 349.37 14.76 5 0 0 348.03 16.84 -5 0 0 352.22 18.67 5 0 0 355.52 20.47 -5 0 0 370.43 20.54 -5 0 0 368.13 20.56 -5 0 0 353.61 21.70 6 0 0 107.66 12.36 6 0 0 96.39 13.80 6 0 0 119.08 11.25 -6 0 0 90.97 13.37 -6 0 0 114.26 12.59 -6 0 0 108.38 15.41 6 0 0 79.76 12.61 -6 0 0 122.65 14.23 -6 0 0 111.89 8.63 6 0 0 120.25 15.58 -7 0 0 5.99 4.31 -7 0 0 -0.44 8.53 7 0 0 3.63 6.21 7 0 0 -6.54 7.07 -7 0 0 4.93 7.32 7 0 0 11.57 9.54 -7 0 0 14.88 9.31 -7 0 0 5.18 7.30 7 0 0 1.95 8.22 7 0 0 5.34 9.05 -8 0 0 2018.76 70.05 -8 0 0 2028.35 74.41 8 0 0 2031.98 66.88 8 0 0 2133.88 69.91 8 0 0 1982.02 73.51 -8 0 0 2052.91 62.55 8 0 0 2014.19 72.35 -8 0 0 2031.11 72.93 -8 0 0 2085.30 73.87 -9 0 0 50.13 13.43 -9 0 0 56.21 8.48 -9 0 0 42.85 12.84 9 0 0 39.19 13.59 -9 0 0 44.79 11.34 9 0 0 57.75 16.02 9 0 0 19.21 10.55 -9 0 0 51.65 14.29 9 0 0 39.17 9.86 -10 0 0 19.92 12.79 -10 0 0 30.13 13.25 -10 0 0 23.22 7.21 10 0 0 27.47 11.45 10 0 0 16.72 12.39 10 0 0 21.13 12.45 10 0 0 17.43 8.62 -10 0 0 18.01 12.06 -10 0 0 1.97 8.05 11 0 0 404.65 24.83 11 0 0 485.85 32.79 -11 0 0 447.45 32.53 -11 0 0 440.40 30.60 -11 0 0 437.45 21.41 -11 0 0 480.41 33.88 11 0 0 444.21 33.66 -11 0 0 441.95 28.20 11 0 0 509.67 29.69 -12 0 0 232.66 26.05 -12 0 0 214.73 25.17 12 0 0 223.32 27.60 12 0 0 249.07 20.04 -12 0 0 266.07 19.34 -12 0 0 234.63 25.34 -12 0 0 279.70 23.12 12 0 0 224.29 25.78 12 0 0 234.42 22.81 -12 0 0 241.61 15.89 -13 0 0 235.55 16.53 -13 0 0 248.55 20.03 13 0 0 202.79 19.46 13 0 0 206.16 25.16 -13 0 0 267.95 27.76 -13 0 0 241.21 23.53 13 0 0 207.95 28.49 -13 0 0 249.55 26.77 13 0 0 247.51 24.50 -13 0 0 203.88 26.79 14 0 0 386.52 33.28 14 0 0 313.95 29.31 -14 0 0 318.75 32.02 14 0 0 310.70 25.15 -14 0 0 402.94 34.09 -14 0 0 349.44 28.95 -14 0 0 375.84 24.56 14 0 0 388.68 36.59 -14 0 0 392.01 34.31 -15 0 0 911.93 51.92 -15 0 0 887.52 53.88 -15 0 0 836.24 47.21 -15 0 0 793.77 40.20 15 0 0 925.87 48.45 15 0 0 789.99 49.83 -15 0 0 823.37 52.33 15 0 0 874.14 42.71 -16 0 0 275.70 29.46 -16 0 0 232.26 31.69 16 0 0 301.92 26.29 -16 0 0 235.07 30.89 16 0 0 252.05 35.70 -16 0 0 229.38 30.64 16 0 0 237.53 32.41 16 0 0 261.80 29.03 17 0 0 103.87 26.39 17 0 0 57.41 20.24 -17 0 0 36.83 19.07 -17 0 0 42.99 18.69 -17 0 0 63.91 23.02 18 0 0 132.04 31.43 -18 0 0 165.08 30.57 18 0 0 85.70 22.61 -18 0 0 81.49 22.31 -18 0 0 100.32 26.61 18 0 0 110.43 29.42 -19 0 0 114.67 26.50 19 0 0 128.63 31.32 19 0 0 137.97 33.71 -19 0 0 117.24 28.38 19 0 0 73.94 23.43 20 0 0 55.18 26.31 20 0 0 63.55 29.39 -20 0 0 103.60 28.74 0 -1 0 3.05 3.54 0 1 0 3.69 3.41 0 1 0 0.18 3.08 0 1 0 1.16 3.49 0 1 0 -3.65 3.20 1 -1 0 10.56 4.87 1 -1 0 11.25 3.28 -1 -1 0 10.89 4.00 -1 -1 0 14.40 4.38 -1 -1 0 14.03 4.21 1 -1 0 -0.42 2.54 -1 -1 0 8.94 3.29 -1 1 0 8.27 3.95 1 1 0 9.16 4.61 1 1 0 6.15 3.48 -1 1 0 14.81 4.50 1 1 0 3.58 2.86 1 1 0 10.84 4.53 -1 1 0 12.78 2.62 -1 1 0 16.94 5.05 -1 1 0 13.77 2.64 1 1 0 11.72 2.44 1 1 0 11.70 2.73 1 1 0 10.35 4.69 -1 1 0 20.74 4.42 -2 -1 0 2066.25 63.29 -2 -1 0 2074.09 59.17 2 -1 0 2091.77 60.73 -2 -1 0 2114.05 61.66 -2 -1 0 2149.91 60.99 2 -1 0 2005.45 59.37 2 -1 0 2102.43 63.19 -2 -1 0 2128.70 63.60 -2 1 0 1995.01 62.90 -2 1 0 2086.66 60.24 -2 1 0 2079.73 63.81 -2 1 0 2103.94 60.83 2 1 0 2057.74 60.85 2 1 0 2105.93 59.23 2 1 0 2022.76 60.57 2 1 0 2065.65 63.28 -2 1 0 2108.98 59.62 2 1 0 2006.30 60.71 2 1 0 2061.94 62.95 -2 1 0 2031.86 63.07 -2 1 0 2088.80 60.94 3 -1 0 1105.87 34.04 3 -1 0 1099.25 38.64 -3 -1 0 1145.92 37.14 -3 -1 0 1089.07 38.66 3 -1 0 1109.04 36.96 3 -1 0 1061.39 37.99 -3 -1 0 1086.25 38.47 -3 -1 0 1095.90 33.00 3 -1 0 1075.19 38.87 -3 -1 0 1084.06 38.91 3 1 0 1103.23 38.27 -3 1 0 1068.64 38.26 3 1 0 1091.11 37.05 -3 1 0 1122.27 37.11 -3 1 0 1113.03 39.66 -3 1 0 1085.15 37.76 3 1 0 1116.98 38.83 -3 1 0 1074.95 38.35 3 1 0 1082.13 36.10 3 1 0 1078.67 31.99 -3 1 0 1105.11 36.80 -3 1 0 1108.69 33.04 3 1 0 1121.28 37.00 -3 1 0 1099.33 34.77 3 1 0 1118.09 38.34 3 1 0 1104.01 37.53 3 1 0 1095.55 31.98 4 -1 0 327.41 19.20 -4 -1 0 326.26 17.74 4 -1 0 351.74 19.14 -4 -1 0 328.82 13.34 -4 -1 0 336.87 19.36 -4 -1 0 330.58 19.23 4 -1 0 344.76 15.11 -4 -1 0 335.97 18.72 4 -1 0 341.47 19.55 -4 -1 0 343.67 17.91 4 -1 0 335.14 18.15 -4 1 0 337.42 19.81 4 1 0 343.26 19.24 4 1 0 357.90 17.82 -4 1 0 355.83 17.98 -4 1 0 327.85 15.26 4 1 0 325.42 11.73 -4 1 0 365.08 18.70 -4 1 0 339.37 12.80 -4 1 0 329.54 19.31 4 1 0 329.26 18.76 -4 1 0 307.24 18.68 4 1 0 319.40 19.05 4 1 0 318.01 16.99 -5 -1 0 167.57 10.14 -5 -1 0 207.44 16.98 -5 -1 0 195.67 15.16 -5 -1 0 157.27 15.39 5 -1 0 171.56 11.92 5 -1 0 154.06 14.90 5 -1 0 174.87 16.10 5 -1 0 189.68 15.99 -5 -1 0 190.25 14.50 5 -1 0 153.04 14.70 -5 -1 0 169.53 14.56 -5 1 0 170.30 15.40 5 1 0 164.66 15.26 5 1 0 158.64 15.99 5 1 0 170.38 8.90 5 1 0 182.63 15.50 5 1 0 194.71 14.13 5 1 0 178.13 15.87 -5 1 0 191.06 15.42 -5 1 0 145.98 14.65 -5 1 0 195.62 14.31 5 1 0 163.86 13.89 -5 1 0 191.11 12.79 6 -1 0 294.71 19.58 -6 -1 0 285.12 20.90 6 -1 0 323.20 16.51 6 -1 0 267.58 20.10 -6 -1 0 252.67 18.27 6 -1 0 281.32 20.31 -6 -1 0 272.38 13.76 -6 -1 0 264.40 18.34 6 -1 0 269.53 20.04 -6 -1 0 267.68 18.87 -6 1 0 277.74 19.65 6 1 0 276.95 17.52 -6 1 0 290.15 16.17 -6 1 0 299.70 17.70 6 1 0 252.22 20.01 -6 1 0 282.88 10.80 -6 1 0 286.24 21.05 -6 1 0 296.42 20.29 6 1 0 237.14 19.41 -6 1 0 295.25 22.27 6 1 0 284.44 19.61 6 1 0 280.29 22.04 6 1 0 264.45 20.12 6 1 0 280.34 17.89 6 1 0 278.60 12.41 -7 -1 0 9.40 8.23 7 -1 0 11.33 8.19 7 -1 0 20.53 10.40 -7 -1 0 -4.95 7.13 -7 -1 0 8.13 5.57 7 -1 0 6.79 8.90 7 -1 0 2.06 6.37 7 -1 0 4.29 9.33 -7 -1 0 2.23 7.82 -7 -1 0 -2.68 7.61 -7 1 0 -2.23 3.21 7 1 0 -1.81 8.71 -7 1 0 4.63 6.04 -7 1 0 10.09 8.80 7 1 0 7.10 5.32 7 1 0 4.67 7.71 -7 1 0 9.82 9.23 -7 1 0 8.99 8.72 7 1 0 12.39 7.97 7 1 0 -3.98 9.55 -7 1 0 7.17 7.03 7 1 0 -7.20 7.85 7 1 0 -5.92 7.70 8 -1 0 649.38 31.82 8 -1 0 646.33 34.46 -8 -1 0 673.92 33.79 -8 -1 0 619.96 32.19 -8 -1 0 655.74 26.06 8 -1 0 628.68 34.56 -8 -1 0 607.25 32.59 -8 -1 0 607.93 34.42 8 -1 0 629.63 28.79 8 1 0 642.81 34.36 8 1 0 541.22 31.40 -8 1 0 662.41 29.42 8 1 0 663.96 25.01 -8 1 0 643.73 22.96 8 1 0 685.21 30.47 -8 1 0 671.13 29.38 -8 1 0 614.87 34.61 8 1 0 651.46 35.19 -8 1 0 633.12 34.15 8 1 0 699.33 32.97 -8 1 0 681.64 34.87 -9 -1 0 0.20 8.75 -9 -1 0 3.61 10.05 9 -1 0 -4.41 7.82 -9 -1 0 3.77 9.05 -9 -1 0 12.74 6.77 9 -1 0 -5.54 9.33 9 -1 0 -0.52 7.53 9 -1 0 2.90 10.44 -9 -1 0 -7.53 7.68 -9 1 0 2.59 4.39 -9 1 0 4.20 7.91 -9 1 0 4.08 9.70 -9 1 0 -7.70 8.58 9 1 0 14.86 10.49 9 1 0 8.32 11.62 9 1 0 -6.36 9.82 9 1 0 5.34 6.39 9 1 0 1.20 7.34 9 1 0 -2.71 9.65 -9 1 0 6.16 6.61 -9 1 0 13.91 9.93 -10 -1 0 165.62 22.41 10 -1 0 239.04 18.90 10 -1 0 218.01 19.80 10 -1 0 233.85 23.58 -10 -1 0 217.75 21.45 10 -1 0 219.58 23.76 -10 -1 0 187.41 20.99 -10 -1 0 218.41 22.24 10 1 0 204.16 18.99 -10 1 0 246.98 19.38 -10 1 0 232.53 13.31 -10 1 0 184.93 22.73 -10 1 0 176.73 22.09 10 1 0 178.39 20.36 10 1 0 205.19 21.38 10 1 0 253.06 24.48 -10 1 0 177.28 15.97 -10 1 0 252.85 23.42 10 1 0 226.49 15.13 10 1 0 202.64 23.14 -11 -1 0 15.97 11.42 -11 -1 0 -10.05 8.90 11 -1 0 -2.40 12.18 11 -1 0 -5.49 8.55 -11 -1 0 -1.27 9.60 11 -1 0 16.43 9.76 11 -1 0 23.66 13.67 -11 -1 0 2.52 10.47 -11 1 0 21.69 11.97 11 1 0 24.44 12.57 -11 1 0 23.63 13.04 11 1 0 8.65 12.24 11 1 0 49.53 15.48 11 1 0 23.43 8.48 -11 1 0 -4.14 8.30 -11 1 0 6.05 10.66 11 1 0 42.30 17.41 -11 1 0 12.99 9.10 -11 1 0 13.64 6.20 12 -1 0 210.80 25.83 -12 -1 0 301.21 25.44 12 -1 0 282.12 24.38 -12 -1 0 259.12 27.94 -12 -1 0 263.41 26.92 12 -1 0 273.93 22.26 -12 -1 0 284.76 26.37 12 -1 0 290.45 29.08 -12 1 0 256.68 16.12 -12 1 0 256.94 22.02 -12 1 0 231.59 25.92 12 1 0 234.56 24.43 12 1 0 252.18 27.79 12 1 0 276.14 26.31 -12 1 0 261.61 27.50 -12 1 0 224.63 25.85 12 1 0 266.43 28.45 -12 1 0 239.03 19.28 12 1 0 289.83 18.86 13 -1 0 91.55 22.27 13 -1 0 91.40 22.07 -13 -1 0 61.88 16.76 13 -1 0 64.25 15.46 -13 -1 0 94.08 21.13 -13 -1 0 114.11 20.59 -13 -1 0 65.72 18.02 13 -1 0 93.31 17.75 -13 1 0 92.55 15.36 13 1 0 77.63 20.14 13 1 0 137.60 27.60 13 1 0 129.48 21.76 -13 1 0 73.08 19.67 -13 1 0 90.61 20.26 -13 1 0 97.04 21.92 -13 1 0 93.04 17.00 13 1 0 101.32 14.31 13 1 0 109.74 21.14 14 -1 0 20.96 15.54 -14 -1 0 9.45 14.12 14 -1 0 15.75 12.38 14 -1 0 13.66 11.80 -14 -1 0 -13.45 14.85 -14 -1 0 12.19 13.68 -14 -1 0 20.97 14.65 14 -1 0 -4.01 23.24 -14 1 0 -19.69 11.52 -14 1 0 0.73 11.38 14 1 0 12.30 14.67 14 1 0 15.32 13.65 14 1 0 12.27 16.16 -14 1 0 30.89 17.12 14 1 0 10.59 15.19 -14 1 0 14.90 10.59 -14 1 0 14.42 14.02 -15 -1 0 0.86 11.92 15 -1 0 1.22 12.35 15 -1 0 6.14 13.32 15 -1 0 32.26 19.25 -15 -1 0 11.49 15.95 -15 -1 0 2.17 13.19 -15 -1 0 0.90 8.96 15 1 0 17.18 17.02 15 1 0 -9.74 16.51 -15 1 0 8.25 13.25 -15 1 0 0.84 13.28 15 1 0 -20.84 10.94 15 1 0 5.14 14.60 -15 1 0 -15.32 13.22 -15 1 0 -5.16 13.31 -16 -1 0 14.07 11.28 16 -1 0 4.39 13.04 -16 -1 0 11.57 16.36 16 -1 0 21.02 16.68 16 -1 0 -8.25 16.98 -16 -1 0 21.77 16.16 -16 -1 0 17.90 18.13 16 1 0 11.30 18.54 -16 1 0 6.54 14.56 16 1 0 28.05 18.92 16 1 0 5.38 14.10 -16 1 0 -4.49 11.92 16 1 0 2.64 14.94 -16 1 0 21.20 17.23 -16 1 0 1.98 14.36 -17 -1 0 169.25 29.90 17 -1 0 165.64 25.41 17 -1 0 112.89 21.94 -17 -1 0 163.46 22.29 17 -1 0 179.41 33.84 -17 -1 0 204.72 28.01 -17 -1 0 184.47 32.95 -17 1 0 146.81 23.59 -17 1 0 105.73 24.49 17 1 0 310.33 40.00 -17 1 0 166.65 30.27 -17 1 0 129.00 28.38 17 1 0 93.80 24.93 17 1 0 195.32 31.52 -18 -1 0 0.47 17.79 18 -1 0 -10.25 17.39 18 -1 0 19.32 18.22 -18 -1 0 3.66 16.29 -18 -1 0 -1.21 17.81 18 -1 0 19.28 17.74 18 1 0 -17.10 22.04 -18 1 0 40.24 21.19 -18 1 0 14.69 17.45 18 1 0 -1.01 19.40 18 1 0 23.76 22.23 -18 1 0 18.93 19.08 -19 -1 0 8.99 18.14 -19 -1 0 40.67 21.60 19 -1 0 9.10 19.61 19 1 0 31.11 23.28 -19 1 0 21.87 19.92 19 1 0 -11.37 17.79 -20 -1 0 58.61 25.19 20 -1 0 22.41 24.32 -20 -1 0 55.09 24.19 20 1 0 36.02 25.55 20 1 0 60.79 26.26 -20 1 0 37.48 23.53 0 -2 0 87.34 11.43 0 2 0 83.12 10.84 0 2 0 112.46 12.68 0 2 0 106.73 11.59 0 2 0 80.50 11.26 1 -2 0 58.16 9.95 -1 -2 0 32.79 8.29 -1 -2 0 60.01 9.62 -1 2 0 61.09 11.14 1 2 0 81.71 11.61 1 2 0 51.62 4.74 -1 2 0 50.07 4.39 -1 2 0 57.97 9.83 -1 2 0 41.32 9.67 1 2 0 61.23 10.79 1 2 0 88.00 11.26 1 2 0 39.84 4.25 1 2 0 65.14 9.86 1 2 0 53.50 10.15 -1 2 0 53.41 4.55 -1 2 0 50.07 9.19 -2 -2 0 137.35 13.44 -2 -2 0 153.67 11.50 2 -2 0 160.28 13.66 2 -2 0 154.35 11.04 -2 -2 0 158.39 13.78 -2 -2 0 152.71 12.49 2 2 0 151.18 14.18 2 2 0 152.06 9.60 -2 2 0 157.23 9.07 2 2 0 158.06 13.72 -2 2 0 129.65 13.53 2 2 0 140.52 14.10 2 2 0 157.55 9.20 -2 2 0 154.84 12.70 -2 2 0 164.68 12.35 2 2 0 158.94 12.04 -2 2 0 139.64 8.93 -2 2 0 160.36 14.45 2 2 0 134.22 13.94 3 -2 0 31.18 9.83 3 -2 0 28.05 6.09 3 -2 0 33.45 10.30 -3 -2 0 22.72 7.99 -3 -2 0 33.84 8.17 -3 -2 0 41.05 10.50 -3 -2 0 35.34 7.34 -3 -2 0 34.55 9.72 3 2 0 29.23 9.98 3 2 0 32.68 10.14 -3 2 0 47.85 8.54 -3 2 0 41.27 6.97 -3 2 0 34.35 6.49 3 2 0 44.70 8.03 3 2 0 24.25 8.53 3 2 0 16.17 8.77 -3 2 0 30.93 9.09 3 2 0 36.55 7.43 -3 2 0 42.73 8.68 -3 2 0 25.29 9.51 3 2 0 29.73 6.31 3 2 0 33.75 7.96 4 -2 0 15.86 8.97 -4 -2 0 7.41 7.73 -4 -2 0 8.51 6.93 4 -2 0 0.89 8.63 -4 -2 0 3.63 4.96 4 -2 0 5.16 7.43 -4 -2 0 9.62 7.66 -4 -2 0 12.17 7.19 4 -2 0 8.70 5.25 -4 2 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413.37 30.39 6 -4 -2 409.57 25.95 6 -4 -2 447.23 22.56 -6 -4 2 389.85 31.73 6 4 -2 418.65 24.78 6 4 -2 418.75 31.93 -6 4 2 392.15 23.25 -6 4 2 386.97 22.62 6 4 -2 398.93 30.77 6 4 -2 362.27 24.35 -6 4 2 475.46 32.64 -6 4 2 391.62 31.14 -6 4 2 411.11 23.40 -5 -4 2 121.83 16.45 -5 -4 2 122.25 12.27 -5 -4 2 196.33 22.83 -5 -4 2 139.69 20.24 -5 -4 2 109.46 19.94 5 -4 -2 160.34 20.30 5 -4 -2 139.33 14.31 5 -4 -2 174.59 17.16 -5 4 2 175.99 20.88 -5 4 2 165.40 15.59 -5 4 2 155.01 13.53 5 4 -2 151.69 21.65 5 4 -2 138.95 14.80 5 4 -2 121.80 21.24 -5 4 2 154.87 13.40 -5 4 2 146.61 22.49 5 4 -2 154.92 22.65 5 4 -2 129.16 14.15 -4 -4 2 36.96 9.15 4 -4 -2 24.86 8.90 -4 -4 2 18.65 11.36 4 -4 -2 28.53 12.87 -4 -4 2 24.29 11.74 4 -4 -2 25.43 9.61 -4 -4 2 7.76 11.86 -4 -4 2 34.00 11.17 4 4 -2 37.46 13.17 4 4 -2 19.72 11.74 4 4 -2 23.54 11.59 -4 4 2 11.19 11.69 -4 4 2 24.37 6.78 -4 4 2 22.50 10.39 4 4 -2 10.58 6.69 4 4 -2 34.67 8.43 -4 4 2 19.83 9.25 -4 4 2 28.69 13.91 -4 4 2 22.89 6.34 -3 -4 2 494.20 31.87 -3 -4 2 380.66 30.56 -3 -4 2 497.60 33.32 -3 -4 2 439.66 24.51 -3 -4 2 502.45 29.78 3 -4 -2 506.31 27.22 3 -4 -2 475.18 28.18 3 -4 -2 471.59 32.04 -3 -4 2 463.98 23.18 -3 4 2 434.50 31.32 -3 4 2 498.08 31.33 -3 4 2 458.58 19.20 3 4 -2 427.74 30.21 -3 4 2 481.49 30.90 3 4 -2 497.86 22.91 3 4 -2 482.89 28.48 -3 4 2 494.84 27.63 3 4 -2 487.07 29.52 3 4 -2 449.96 21.91 3 4 -2 449.26 33.01 -2 -4 2 1532.63 59.54 -2 -4 2 1495.06 62.23 -2 -4 2 1530.34 52.25 2 -4 -2 1444.83 56.14 -2 -4 2 1475.92 54.89 2 -4 -2 1480.01 54.81 2 -4 -2 1479.30 57.54 2 -4 -2 1421.16 56.39 -2 -4 2 1515.66 62.06 2 4 -2 1485.08 48.94 2 4 -2 1521.54 49.14 -2 4 2 1447.81 43.86 2 4 -2 1489.94 64.10 2 4 -2 1494.49 59.75 2 4 -2 1450.81 58.30 2 4 -2 1512.79 61.29 -2 4 2 1397.77 56.77 -2 4 2 1392.00 60.61 -2 4 2 1491.49 43.87 -2 4 2 1478.91 60.36 -1 -4 2 27.27 13.12 -1 -4 2 12.30 9.08 -1 -4 2 41.28 13.85 1 -4 -2 13.32 9.16 1 -4 -2 10.03 8.71 -1 -4 2 42.48 10.30 1 -4 -2 13.99 8.83 1 -4 -2 18.22 9.30 -1 -4 2 20.88 11.72 -1 4 2 14.01 10.02 1 4 -2 1.96 9.45 1 4 -2 11.48 9.44 1 4 -2 20.64 6.21 -1 4 2 7.12 11.18 1 4 -2 3.59 9.82 -1 4 2 13.43 10.73 1 4 -2 21.31 6.29 1 4 -2 28.09 11.62 -1 4 2 8.40 9.20 0 -4 2 103.93 17.92 0 -4 -2 47.04 12.47 0 -4 -2 59.51 13.60 0 -4 -2 117.34 14.97 0 -4 2 97.15 16.21 0 -4 2 81.14 16.64 0 -4 -2 94.30 13.44 0 -4 2 117.65 19.15 0 -4 2 89.26 12.56 0 -4 -2 124.39 15.39 0 4 -2 77.22 9.35 0 4 2 77.70 15.77 0 4 2 90.27 17.05 0 4 2 108.57 19.06 0 4 2 109.54 18.01 0 4 -2 65.47 15.14 0 4 -2 90.11 17.58 0 4 -2 106.35 17.80 0 4 -2 99.91 15.88 0 4 -2 69.24 8.75 1 -4 2 2022.01 77.42 -1 -4 -2 2070.29 72.17 1 -4 2 2027.51 71.00 1 -4 2 2002.35 74.83 1 -4 2 2051.10 78.18 -1 -4 -2 2018.97 73.87 -1 -4 -2 2124.70 76.90 -1 -4 -2 2075.38 72.71 -1 4 -2 2090.35 63.50 -1 4 -2 2024.41 80.13 1 4 2 2114.50 76.07 1 4 2 1995.20 78.36 -1 4 -2 2075.05 76.66 -1 4 -2 2016.88 63.62 1 4 2 2127.30 76.55 -1 4 -2 2058.01 78.22 -1 4 -2 2058.79 72.23 1 4 2 1951.07 75.50 2 -4 2 1687.46 62.62 -2 -4 -2 1703.72 67.58 -2 -4 -2 1667.35 64.42 2 -4 2 1636.64 67.47 -2 -4 -2 1668.50 60.53 2 -4 2 1773.60 67.16 -2 -4 -2 1690.04 62.23 -2 -4 -2 1651.06 62.48 2 4 2 1581.42 49.65 -2 4 -2 1563.52 66.96 -2 4 -2 1683.91 54.62 2 4 2 1652.36 68.32 -2 4 -2 1693.45 61.01 2 4 2 1712.96 65.86 -2 4 -2 1680.00 54.39 2 4 2 1671.37 49.88 2 4 2 1679.32 66.13 2 4 2 1745.56 65.00 -2 4 -2 1528.02 67.98 -2 4 -2 1707.49 65.40 -3 -4 -2 107.02 18.46 -3 -4 -2 75.09 14.43 -3 -4 -2 122.50 17.15 -3 -4 -2 112.89 15.98 3 -4 2 114.31 20.23 3 -4 2 117.11 19.72 -3 -4 -2 98.12 14.33 3 -4 2 125.19 18.15 -3 4 -2 94.25 11.54 3 4 2 77.45 17.61 -3 4 -2 97.41 10.95 3 4 2 92.46 9.30 -3 4 -2 97.11 18.39 3 4 2 106.59 16.46 3 4 2 93.97 16.14 -3 4 -2 101.18 16.74 -3 4 -2 77.82 14.00 -3 4 -2 65.54 15.91 3 4 2 106.24 9.48 3 4 2 137.32 21.27 -4 -4 -2 263.74 25.30 -4 -4 -2 304.79 18.87 -4 -4 -2 291.57 20.43 4 -4 2 315.29 27.70 4 -4 2 283.84 16.20 -4 -4 -2 272.75 21.93 4 -4 2 281.92 25.93 -4 -4 -2 256.02 23.55 4 -4 2 303.16 24.39 -4 -4 -2 278.45 21.45 4 4 2 243.30 22.74 -4 4 -2 264.65 24.87 4 4 2 268.00 16.31 -4 4 -2 322.57 27.70 4 4 2 292.53 25.62 4 4 2 267.34 16.54 -4 4 -2 278.32 18.33 -4 4 -2 242.37 19.06 -4 4 -2 255.71 17.76 4 4 2 292.36 21.39 4 4 2 284.69 24.92 -4 4 -2 295.51 22.72 5 -4 2 408.49 31.33 -5 -4 -2 345.60 29.07 -5 -4 -2 378.71 20.31 5 -4 2 317.80 28.83 -5 -4 -2 357.96 28.54 -5 -4 -2 342.15 26.06 -5 -4 -2 399.00 26.54 -5 -4 -2 385.80 23.26 5 -4 2 387.43 18.18 5 -4 2 329.84 26.80 -5 4 -2 369.64 22.32 -5 4 -2 342.35 21.95 -5 4 -2 355.07 29.34 5 4 2 378.30 21.58 5 4 2 387.73 30.57 5 4 2 376.00 29.91 5 4 2 358.72 23.77 -5 4 -2 373.32 25.24 -5 4 -2 378.50 30.48 5 4 2 373.17 21.33 -6 -4 -2 403.86 28.01 -6 -4 -2 382.84 23.62 -6 -4 -2 350.19 18.81 6 -4 2 380.94 29.61 6 -4 2 373.20 16.75 6 -4 2 343.55 30.50 -6 -4 -2 357.36 29.51 -6 -4 -2 350.09 29.39 -6 -4 -2 389.92 28.27 -6 4 -2 366.65 29.86 6 4 2 329.47 22.14 6 4 2 375.26 30.71 -6 4 -2 316.83 23.95 -6 4 -2 387.78 23.93 6 4 2 337.23 22.60 6 4 2 352.55 22.48 -6 4 -2 340.45 30.56 -6 4 -2 369.84 23.64 6 4 2 353.39 29.76 -7 -4 -2 16.39 12.56 7 -4 2 25.25 14.35 -7 -4 -2 5.25 10.61 -7 -4 -2 34.54 13.05 -7 -4 -2 23.39 10.31 7 -4 2 9.92 12.41 -7 -4 -2 14.97 11.48 -7 4 -2 19.95 13.08 7 4 2 21.67 10.21 7 4 2 19.15 9.00 -7 4 -2 6.53 8.70 7 4 2 26.75 8.81 -7 4 -2 11.37 9.33 7 4 2 7.11 11.80 -7 4 -2 27.91 11.30 7 4 2 24.00 14.94 -7 4 -2 26.69 11.83 -7 4 -2 7.71 12.92 -8 -4 -2 21.57 14.49 -8 -4 -2 27.24 12.76 -8 -4 -2 8.53 10.20 8 -4 2 53.05 19.20 -8 -4 -2 11.18 12.61 -8 -4 -2 1.95 8.00 8 -4 2 39.61 16.72 8 4 2 1.00 11.68 8 4 2 4.36 11.75 8 4 2 4.97 10.59 8 4 2 -0.81 8.58 8 4 2 7.07 7.70 -8 4 -2 7.58 9.00 -8 4 -2 20.43 11.25 -8 4 -2 7.50 10.79 8 4 2 8.66 13.16 -8 4 -2 21.50 12.25 -8 4 -2 40.33 16.25 -9 -4 -2 409.07 27.09 9 -4 2 422.53 36.67 -9 -4 -2 427.90 34.44 -9 -4 -2 407.41 34.58 9 -4 2 369.91 34.11 -9 -4 -2 450.86 33.70 9 4 2 417.10 35.09 9 4 2 389.25 30.76 -9 4 -2 387.98 35.31 9 4 2 353.06 32.82 9 4 2 453.26 30.23 -9 4 -2 422.27 26.47 -9 4 -2 423.77 29.82 -9 4 -2 389.66 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43.81 25.67 -2 3 -13 102.73 31.26 2 3 13 110.41 29.92 2 3 13 121.08 31.04 2 3 13 76.40 26.24 -2 3 -13 113.99 33.35 -2 3 -13 58.90 24.42 3 -3 13 30.93 19.92 -3 -3 -13 49.11 24.87 3 -3 13 44.42 26.95 -3 -3 -13 64.29 23.56 3 -3 13 35.57 23.09 -3 -3 -13 46.92 22.07 -3 3 -13 103.83 28.93 3 3 13 46.51 22.93 -3 3 -13 87.84 30.24 -3 3 -13 50.55 26.54 -3 3 -13 95.66 31.27 3 3 13 98.52 29.05 3 3 13 26.75 20.79 -4 -3 -13 -18.74 14.58 -4 -3 -13 -10.24 16.36 4 -3 13 -9.24 16.53 -4 -3 -13 26.43 21.77 4 -3 13 -12.23 15.62 4 -3 13 22.15 22.87 4 3 13 18.01 22.21 4 3 13 -13.88 17.44 -4 3 -13 -0.88 22.09 -4 3 -13 -11.75 18.55 4 3 13 -6.35 15.17 -4 3 -13 -11.99 17.93 -4 3 -13 5.97 18.71 -6 0 14 -15.85 15.98 6 0 -14 16.36 21.31 6 0 -14 -11.81 19.37 6 0 -14 25.54 21.61 -6 0 14 -13.24 18.70 -5 0 14 136.57 34.99 5 0 -14 145.19 32.81 -5 0 14 167.12 34.71 5 0 -14 118.66 31.87 5 0 -14 181.92 34.79 4 0 -14 178.73 35.04 4 0 -14 121.47 32.90 -4 0 14 129.16 32.82 -4 0 14 161.31 35.29 3 0 -14 4.36 18.31 3 0 -14 -2.84 16.98 3 0 -14 7.06 20.38 -3 0 14 -14.99 18.89 -3 0 14 11.11 18.45 -2 0 14 40.83 26.19 2 0 -14 7.32 17.17 2 0 -14 35.86 22.11 2 0 -14 -3.55 16.01 -2 0 14 31.45 19.67 1 0 -14 83.24 24.49 1 0 -14 134.14 35.16 -1 0 14 96.19 29.11 1 0 -14 57.07 23.25 -1 0 14 47.51 26.02 0 0 -14 233.98 40.93 0 0 14 174.75 35.42 0 0 -14 252.94 38.67 0 0 14 198.49 38.41 0 0 -14 170.71 33.36 -1 0 -14 15.37 20.23 1 0 14 5.18 15.99 -1 0 -14 -12.96 16.43 -1 0 -14 21.61 19.91 1 0 14 23.09 22.76 2 0 14 -11.38 20.03 -2 0 -14 -0.08 16.52 -2 0 -14 -15.25 15.46 -2 0 -14 -8.96 15.15 2 0 14 -14.76 13.90 -3 0 -14 218.54 39.84 -3 0 -14 286.20 37.62 3 0 14 213.55 41.83 3 0 14 224.87 38.37 -3 0 -14 292.18 39.36 4 0 14 44.56 23.39 -4 0 -14 67.12 25.33 4 0 14 60.56 26.09 -4 0 -14 -11.31 18.00 4 0 14 45.06 24.35 -5 -1 14 -18.21 14.59 5 -1 -14 6.13 21.31 -5 -1 14 -3.69 20.60 5 -1 -14 -8.35 17.63 -5 -1 14 5.57 17.42 5 1 -14 -11.55 18.52 -5 1 14 -17.57 19.44 5 1 -14 5.69 19.99 -5 1 14 -13.89 17.17 -5 1 14 -4.41 18.15 5 1 -14 -6.22 19.10 4 -1 -14 -3.17 17.39 4 -1 -14 -25.67 16.78 -4 -1 14 22.86 19.69 -4 -1 14 -19.15 18.47 -4 1 14 2.55 19.55 -4 1 14 25.05 19.64 4 1 -14 9.51 20.29 -4 1 14 7.68 19.80 4 1 -14 -26.04 16.60 4 1 -14 -20.63 17.51 -4 1 14 10.47 21.99 3 -1 -14 98.47 29.34 -3 -1 14 115.72 30.78 -3 -1 14 79.09 27.83 3 -1 -14 39.45 21.83 3 1 -14 49.71 24.11 3 1 -14 44.33 20.27 -3 1 14 91.04 30.06 3 1 -14 61.10 28.01 3 1 -14 14.25 19.80 -3 1 14 75.80 27.48 -3 1 14 63.83 27.14 -3 1 14 163.52 35.83 -2 -1 14 76.86 28.10 -2 -1 14 76.79 27.49 2 -1 -14 41.36 21.36 2 -1 -14 103.18 29.69 2 1 -14 102.88 29.88 -2 1 14 52.87 23.36 2 1 -14 98.41 30.37 -2 1 14 84.99 28.89 -2 1 14 98.14 29.39 2 1 -14 75.18 26.01 2 1 -14 54.16 23.94 1 -1 -14 6.20 17.25 1 -1 -14 17.95 18.87 -1 -1 14 -5.35 20.77 -1 -1 14 17.98 19.76 1 -1 -14 1.55 18.87 1 1 -14 12.95 21.72 -1 1 14 5.31 18.70 -1 1 14 -11.07 17.41 -1 1 14 -3.08 18.51 1 1 -14 -5.61 16.37 1 1 -14 25.47 19.04 0 -1 14 -12.63 19.55 0 -1 -14 9.74 17.94 0 -1 -14 4.98 17.22 0 -1 14 -12.63 15.04 0 -1 -14 17.22 20.52 0 1 -14 22.10 20.53 0 1 -14 -26.24 15.58 0 1 14 15.92 21.88 0 1 -14 33.96 22.14 0 1 14 24.82 23.02 0 1 14 12.50 19.85 1 -1 14 13.35 20.14 -1 -1 -14 67.96 23.49 -1 -1 -14 72.66 23.25 1 -1 14 81.39 29.61 -1 -1 -14 62.76 25.96 1 1 14 73.23 30.84 -1 1 -14 38.11 22.55 1 1 14 84.38 26.09 -1 1 -14 40.88 24.47 1 1 14 54.77 27.60 -2 -1 -14 75.32 24.39 2 -1 14 70.57 27.77 -2 -1 -14 26.30 19.20 2 -1 14 34.96 23.30 -2 -1 -14 69.01 25.37 2 1 14 43.68 26.30 -2 1 -14 38.30 22.94 -2 1 -14 35.53 22.48 2 1 14 27.84 19.47 2 1 14 20.09 23.57 -3 -1 -14 -8.05 15.20 3 -1 14 6.37 21.60 -3 -1 -14 -6.70 14.00 3 -1 14 6.47 17.74 -3 -1 -14 39.00 21.31 3 1 14 -12.93 16.05 3 1 14 -12.45 14.59 -3 1 -14 5.76 18.87 -3 1 -14 -18.80 18.43 3 -2 -14 -6.93 15.79 3 -2 -14 2.28 18.70 2 -2 -14 -22.41 17.05 -2 -2 14 -20.99 17.36 2 -2 -14 -6.80 17.30 -2 -2 14 25.87 19.06 -2 -2 14 1.90 20.16 2 2 -14 -6.51 18.58 2 2 -14 11.10 21.39 -2 2 14 11.95 21.92 -2 2 14 -12.35 17.89 -2 2 14 11.91 18.32 -2 2 14 -18.71 18.58 2 2 -14 -30.52 15.28 2 2 -14 -1.09 22.79 -1 -2 14 -36.19 14.57 -1 -2 14 13.24 21.99 1 -2 -14 4.32 19.46 1 -2 -14 -3.08 16.02 -1 2 14 -12.29 17.19 -1 2 14 -9.54 14.46 -1 2 14 -0.33 19.45 1 2 -14 8.43 18.29 1 2 -14 27.55 19.53 1 2 -14 -33.19 18.42 -1 2 14 16.26 22.69 0 -2 -14 29.80 20.57 0 -2 14 -11.73 19.92 0 -2 14 5.49 19.76 0 -2 -14 13.94 19.83 0 2 -14 -22.62 16.39 0 2 14 -6.84 19.77 0 2 14 -10.34 18.17 0 2 14 4.37 16.98 0 2 14 -0.31 18.66 0 2 -14 27.35 24.46 0 2 -14 -8.66 16.86 -1 -2 -14 -18.18 17.84 -1 2 -14 15.48 20.04 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.9561 _exptl_absorpt_correction_T_min 0.8290 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71073 17.350 6.893 12.177 89.992 92.898 90.014 ) _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 66365 _shelx_res_file ; TITL 1.res in P2(1)/c 1.res created by SHELXL-2018/3 at 15:15:30 on 08-Aug-2023 REM Old TITL b23014_0m in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.095, Rweak 0.003, Alpha 0.035 REM 0.215 for 238 systematic absences, Orientation as input REM Formula found by SHELXT: C18 N4 Fe CELL 0.71073 17.3487 6.8937 12.1726 90 92.878 90 ZERR 4 0.0075 0.0034 0.0051 0 0.012 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Fe N UNIT 72 64 4 16 EQIV $1 +X,0.5-Y,-0.5+Z L.S. 5 PLAN 20 SIZE 0.037 0.099 0.152 TEMP -163.15 CONF HTAB N4 N3_$1 HTAB N4 N1 BOND list 4 MORE -1 BOND $H HTAB fmap 2 acta REM REM REM WGHT 0.021600 2.158000 FVAR 0.40711 FE1 3 0.134662 0.630572 0.398936 11.00000 0.01708 0.01993 = 0.01629 0.00134 0.00189 0.00131 N1 4 0.508092 0.381138 0.177192 11.00000 0.02171 0.02545 = 0.01858 -0.00008 0.00645 0.00041 N2 4 0.386006 0.385797 0.249370 11.00000 0.01763 0.02245 = 0.01264 0.00165 0.00153 -0.00014 N3 4 0.340084 0.391917 0.339270 11.00000 0.01939 0.02307 = 0.01255 -0.00163 0.00464 0.00378 N4 4 0.372488 0.381050 0.050210 11.00000 0.02215 0.03332 = 0.01421 -0.00508 0.00291 -0.00296 H4A 2 0.346147 0.317565 0.000790 11.00000 0.02500 H4B 2 0.423138 0.377743 0.054307 11.00000 0.04718 C1 1 0.585378 0.377548 0.193913 11.00000 0.02113 0.02901 = 0.02539 -0.00028 0.00902 -0.00029 AFIX 43 H1 2 0.615939 0.377992 0.131304 11.00000 -1.20000 AFIX 0 C2 1 0.622608 0.373288 0.295983 11.00000 0.01735 0.03057 = 0.03213 -0.00262 0.00433 -0.00053 AFIX 43 H2 2 0.677358 0.370090 0.303644 11.00000 -1.20000 AFIX 0 C3 1 0.578605 0.373762 0.387167 11.00000 0.02374 0.02732 = 0.02290 0.00113 -0.00168 -0.00359 AFIX 43 H3 2 0.602776 0.371625 0.458937 11.00000 -1.20000 AFIX 0 C4 1 0.499405 0.377355 0.373463 11.00000 0.02008 0.02879 = 0.01722 0.00077 0.00270 -0.00051 AFIX 43 H4 2 0.467917 0.377177 0.435100 11.00000 -1.20000 AFIX 0 C5 1 0.466827 0.381252 0.266870 11.00000 0.01719 0.01328 = 0.01837 -0.00037 0.00202 0.00089 C6 1 0.341331 0.379087 0.151538 11.00000 0.01983 0.01812 = 0.01344 -0.00090 -0.00272 0.00086 C7 1 0.265668 0.380938 0.179939 11.00000 0.02025 0.02243 = 0.01525 -0.00264 -0.00362 0.00183 AFIX 43 H7 2 0.220986 0.377176 0.131562 11.00000 -1.20000 AFIX 0 C8 1 0.268118 0.389575 0.295720 11.00000 0.01794 0.01672 = 0.01625 -0.00084 0.00186 0.00144 C9 1 0.202617 0.395130 0.366450 11.00000 0.02070 0.01782 = 0.01670 -0.00177 0.00145 0.00066 C10 1 0.123908 0.358017 0.334721 11.00000 0.02142 0.02254 = 0.01738 -0.00064 -0.00078 -0.00264 AFIX 43 H10 2 0.104586 0.326560 0.262506 11.00000 -1.20000 AFIX 0 C11 1 0.078912 0.375668 0.428639 11.00000 0.01959 0.02143 = 0.02096 0.00233 0.00375 0.00035 AFIX 43 H11 2 0.024704 0.357569 0.430408 11.00000 -1.20000 AFIX 0 C12 1 0.129933 0.425445 0.519618 11.00000 0.02390 0.02102 = 0.01550 0.00149 0.00367 0.00117 AFIX 43 H12 2 0.115721 0.445806 0.593091 11.00000 -1.20000 AFIX 0 C13 1 0.205667 0.439326 0.481416 11.00000 0.02054 0.02055 = 0.01600 -0.00134 -0.00006 0.00157 AFIX 43 H13 2 0.250783 0.472386 0.524847 11.00000 -1.20000 AFIX 0 C14 1 0.165040 0.849370 0.297878 11.00000 0.03033 0.03008 = 0.04454 0.01669 0.01990 0.00821 AFIX 43 H14 2 0.199240 0.838866 0.239615 11.00000 -1.20000 AFIX 0 C15 1 0.084317 0.821005 0.288488 11.00000 0.02856 0.03830 = 0.02725 0.01594 0.00372 0.00779 AFIX 43 H15 2 0.054821 0.787232 0.223430 11.00000 -1.20000 AFIX 0 C16 1 0.055495 0.852069 0.393578 11.00000 0.02130 0.02594 = 0.03484 0.00880 0.00718 0.00419 AFIX 43 H16 2 0.002936 0.844053 0.411569 11.00000 -1.20000 AFIX 0 C17 1 0.118367 0.897048 0.467092 11.00000 0.03343 0.02003 = 0.03471 -0.00317 0.00387 0.00479 AFIX 43 H17 2 0.115362 0.923602 0.543339 11.00000 -1.20000 AFIX 0 C18 1 0.186518 0.896013 0.408423 11.00000 0.02469 0.02351 = 0.05614 0.00414 0.00351 -0.00340 AFIX 43 H18 2 0.237283 0.921796 0.437669 11.00000 -1.20000 AFIX 0 HKLF 4 REM 1.res in P2(1)/c REM wR2 = 0.0781, GooF = S = 1.015, Restrained GooF = 1.015 for all data REM R1 = 0.0355 for 1877 Fo > 4sig(Fo) and 0.0607 for all 2578 data REM 216 parameters refined using 0 restraints END WGHT 0.0216 2.1580 REM Instructions for potential hydrogen bonds HTAB N4 N3_$1 HTAB N4 N1 REM Highest difference peak 0.421, deepest hole -0.316, 1-sigma level 0.068 Q1 1 0.1341 1.1104 0.4011 11.00000 0.05 0.42 Q2 1 0.2337 0.3952 0.3380 11.00000 0.05 0.30 Q3 1 0.3577 0.3925 0.2997 11.00000 0.05 0.28 Q4 1 0.1006 0.4787 0.4561 11.00000 0.05 0.28 Q5 1 0.1984 0.4924 0.3992 11.00000 0.05 0.28 Q6 1 0.4040 0.2532 0.1233 11.00000 0.05 0.26 Q7 1 0.1162 0.3441 0.4811 11.00000 0.05 0.25 Q8 1 0.1777 0.3990 0.5227 11.00000 0.05 0.25 Q9 1 0.1604 0.6148 0.3192 11.00000 0.05 0.24 Q10 1 0.0587 0.7261 0.3859 11.00000 0.05 0.24 Q11 1 0.2099 0.3546 0.4214 11.00000 0.05 0.24 Q12 1 0.1553 0.5038 0.4872 11.00000 0.05 0.23 Q13 1 0.0997 0.7836 0.4521 11.00000 0.05 0.23 Q14 1 0.3626 0.1207 0.1278 11.00000 0.05 0.23 Q15 1 0.1394 0.9196 0.4177 11.00000 0.05 0.22 Q16 1 0.0867 0.6849 0.3032 11.00000 0.05 0.22 Q17 1 0.1693 0.3056 0.3599 11.00000 0.05 0.21 Q18 1 0.5103 0.5352 0.1244 11.00000 0.05 0.21 Q19 1 0.5771 0.5042 0.2123 11.00000 0.05 0.21 Q20 1 0.4360 0.4086 0.2606 11.00000 0.05 0.21 ; _shelx_res_checksum 58000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe1 0.13466(2) 0.63057(6) 0.39894(3) 0.01773(13) Uani d 1 . . N N1 0.50809(14) 0.3811(4) 0.17719(18) 0.0217(6) Uani d 1 . . N N2 0.38601(13) 0.3858(4) 0.24937(18) 0.0175(5) Uani d 1 . . N N3 0.34008(13) 0.3919(4) 0.33927(18) 0.0182(5) Uani d 1 . . N N4 0.37249(17) 0.3811(4) 0.0502(2) 0.0232(6) Uani d 1 . . H H4A 0.3461(18) 0.318(5) 0.001(3) 0.025(9) Uiso d 1 . . H H4B 0.423(2) 0.378(6) 0.054(3) 0.047(11) Uiso d 1 . . C C1 0.58538(17) 0.3775(5) 0.1939(2) 0.0249(7) Uani d 1 . . H H1 0.615939 0.377992 0.131304 0.030 Uiso calc 1 . . C C2 0.62261(17) 0.3733(5) 0.2960(2) 0.0266(7) Uani d 1 . . H H2 0.677358 0.370090 0.303644 0.032 Uiso calc 1 . . C C3 0.57860(17) 0.3738(5) 0.3872(2) 0.0248(7) Uani d 1 . . H H3 0.602776 0.371625 0.458937 0.030 Uiso calc 1 . . C C4 0.49941(16) 0.3774(5) 0.3735(2) 0.0220(6) Uani d 1 . . H H4 0.467917 0.377177 0.435100 0.026 Uiso calc 1 . . C C5 0.46683(16) 0.3813(4) 0.2669(2) 0.0162(6) Uani d 1 . . C C6 0.34133(16) 0.3791(4) 0.1515(2) 0.0173(6) Uani d 1 . . C C7 0.26567(16) 0.3809(4) 0.1799(2) 0.0195(6) Uani d 1 . . H H7 0.220986 0.377176 0.131562 0.023 Uiso calc 1 . . C C8 0.26812(16) 0.3896(4) 0.2957(2) 0.0169(6) Uani d 1 . . C C9 0.20262(16) 0.3951(4) 0.3665(2) 0.0184(6) Uani d 1 . . C C10 0.12391(16) 0.3580(4) 0.3347(2) 0.0205(6) Uani d 1 . . H H10 0.104586 0.326560 0.262506 0.025 Uiso calc 1 . . C C11 0.07891(17) 0.3757(4) 0.4286(2) 0.0206(6) Uani d 1 . . H H11 0.024704 0.357569 0.430408 0.025 Uiso calc 1 . . C C12 0.12993(17) 0.4254(4) 0.5196(2) 0.0201(7) Uani d 1 . . H H12 0.115721 0.445806 0.593091 0.024 Uiso calc 1 . . C C13 0.20567(17) 0.4393(4) 0.4814(2) 0.0191(7) Uani d 1 . . H H13 0.250783 0.472386 0.524847 0.023 Uiso calc 1 . . C C14 0.16504(19) 0.8494(5) 0.2979(3) 0.0344(9) Uani d 1 . . H H14 0.199240 0.838866 0.239615 0.041 Uiso calc 1 . . C C15 0.08432(19) 0.8210(5) 0.2885(3) 0.0313(8) Uani d 1 . . H H15 0.054821 0.787232 0.223430 0.038 Uiso calc 1 . . C C16 0.05549(18) 0.8521(5) 0.3936(3) 0.0272(7) Uani d 1 . . H H16 0.002936 0.844053 0.411569 0.033 Uiso calc 1 . . C C17 0.11837(18) 0.8970(4) 0.4671(3) 0.0293(8) Uani d 1 . . H H17 0.115362 0.923602 0.543339 0.035 Uiso calc 1 . . C C18 0.18652(19) 0.8960(5) 0.4084(3) 0.0347(8) Uani d 1 . . H H18 0.237283 0.921796 0.437669 0.042 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0171(2) 0.0199(2) 0.0163(2) 0.0013(2) 0.00189(16) 0.0013(2) N1 0.0217(14) 0.0254(13) 0.0186(13) 0.0004(13) 0.0064(11) -0.0001(13) N2 0.0176(13) 0.0225(13) 0.0126(11) -0.0001(12) 0.0015(10) 0.0016(12) N3 0.0194(13) 0.0231(13) 0.0125(12) 0.0038(12) 0.0046(10) -0.0016(11) N4 0.0221(16) 0.0333(16) 0.0142(13) -0.0030(14) 0.0029(12) -0.0051(13) C1 0.0211(17) 0.0290(17) 0.0254(16) -0.0003(16) 0.0090(13) -0.0003(16) C2 0.0174(16) 0.0306(17) 0.0321(18) -0.0005(16) 0.0043(14) -0.0026(18) C3 0.0237(17) 0.0273(16) 0.0229(16) -0.0036(16) -0.0017(13) 0.0011(16) C4 0.0201(16) 0.0288(16) 0.0172(15) -0.0005(16) 0.0027(12) 0.0008(16) C5 0.0172(15) 0.0133(13) 0.0184(14) 0.0009(13) 0.0020(12) -0.0004(14) C6 0.0198(16) 0.0181(14) 0.0134(14) 0.0009(14) -0.0027(12) -0.0009(14) C7 0.0203(16) 0.0224(15) 0.0153(14) 0.0018(15) -0.0036(12) -0.0026(14) C8 0.0179(15) 0.0167(14) 0.0163(14) 0.0014(13) 0.0019(12) -0.0008(13) C9 0.0207(16) 0.0178(15) 0.0167(15) 0.0007(13) 0.0014(12) -0.0018(13) C10 0.0214(16) 0.0225(15) 0.0174(15) -0.0026(15) -0.0008(12) -0.0006(14) C11 0.0196(16) 0.0214(15) 0.0210(15) 0.0004(15) 0.0037(12) 0.0023(15) C12 0.0239(17) 0.0210(16) 0.0155(15) 0.0012(13) 0.0037(13) 0.0015(12) C13 0.0205(17) 0.0206(15) 0.0160(15) 0.0016(13) -0.0001(13) -0.0013(12) C14 0.030(2) 0.0301(19) 0.045(2) 0.0082(16) 0.0199(16) 0.0167(18) C15 0.0286(19) 0.038(2) 0.0273(18) 0.0078(16) 0.0037(15) 0.0159(15) C16 0.0213(17) 0.0259(17) 0.0348(18) 0.0042(15) 0.0072(14) 0.0088(16) C17 0.033(2) 0.0200(17) 0.0347(18) 0.0048(16) 0.0039(16) -0.0032(15) C18 0.0247(18) 0.0235(18) 0.056(2) -0.0034(16) 0.0035(17) 0.0041(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C14 Fe1 C13 . . 127.63(13) ? C14 Fe1 C18 . . 40.67(14) ? C13 Fe1 C18 . . 107.40(13) ? C14 Fe1 C10 . . 118.24(13) ? C13 Fe1 C10 . . 68.51(12) ? C18 Fe1 C10 . . 151.59(13) ? C14 Fe1 C17 . . 67.89(14) ? C13 Fe1 C17 . . 118.39(13) ? C18 Fe1 C17 . . 40.47(13) ? C10 Fe1 C17 . . 166.61(12) ? C14 Fe1 C15 . . 40.56(13) ? C13 Fe1 C15 . . 165.73(12) ? C18 Fe1 C15 . . 68.51(14) ? C10 Fe1 C15 . . 108.17(13) ? C17 Fe1 C15 . . 68.03(14) ? C14 Fe1 C12 . . 165.82(13) ? C13 Fe1 C12 . . 40.72(11) ? C18 Fe1 C12 . . 127.85(14) ? C10 Fe1 C12 . . 68.40(12) ? C17 Fe1 C12 . . 108.61(13) ? C15 Fe1 C12 . . 152.40(13) ? C14 Fe1 C11 . . 152.03(13) ? C13 Fe1 C11 . . 68.67(12) ? C18 Fe1 C11 . . 166.21(13) ? C10 Fe1 C11 . . 40.71(11) ? C17 Fe1 C11 . . 128.65(12) ? C15 Fe1 C11 . . 118.53(13) ? C12 Fe1 C11 . . 40.76(11) ? C14 Fe1 C16 . . 67.80(13) ? C13 Fe1 C16 . . 152.29(12) ? C18 Fe1 C16 . . 68.10(14) ? C10 Fe1 C16 . . 128.67(12) ? C17 Fe1 C16 . . 40.30(12) ? C15 Fe1 C16 . . 40.36(12) ? C12 Fe1 C16 . . 119.12(12) ? C11 Fe1 C16 . . 108.84(13) ? C14 Fe1 C9 . . 107.51(13) ? C13 Fe1 C9 . . 40.94(11) ? C18 Fe1 C9 . . 117.62(13) ? C10 Fe1 C9 . . 40.67(11) ? C17 Fe1 C9 . . 151.77(12) ? C15 Fe1 C9 . . 127.65(12) ? C12 Fe1 C9 . . 68.66(11) ? C11 Fe1 C9 . . 68.71(12) ? C16 Fe1 C9 . . 166.01(12) ? C5 N1 C1 . . 116.6(2) ? N3 N2 C6 . . 111.1(2) ? N3 N2 C5 . . 119.3(2) ? C6 N2 C5 . . 129.6(2) ? C8 N3 N2 . . 104.5(2) ? C6 N4 H4A . . 114(2) ? C6 N4 H4B . . 113(2) ? H4A N4 H4B . . 122(3) ? N1 C1 C2 . . 123.9(3) ? N1 C1 H1 . . 118.1 ? C2 C1 H1 . . 118.1 ? C1 C2 C3 . . 118.3(3) ? C1 C2 H2 . . 120.8 ? C3 C2 H2 . . 120.8 ? C4 C3 C2 . . 119.5(3) ? C4 C3 H3 . . 120.2 ? C2 C3 H3 . . 120.2 ? C3 C4 C5 . . 118.1(3) ? C3 C4 H4 . . 121.0 ? C5 C4 H4 . . 121.0 ? N1 C5 C4 . . 123.6(3) ? N1 C5 N2 . . 116.6(2) ? C4 C5 N2 . . 119.8(2) ? N4 C6 C7 . . 130.6(3) ? N4 C6 N2 . . 122.9(3) ? C7 C6 N2 . . 106.4(2) ? C6 C7 C8 . . 105.7(2) ? C6 C7 H7 . . 127.1 ? C8 C7 H7 . . 127.1 ? N3 C8 C7 . . 112.3(2) ? N3 C8 C9 . . 120.4(2) ? C7 C8 C9 . . 127.3(3) ? C10 C9 C13 . . 107.0(2) ? C10 C9 C8 . . 126.8(2) ? C13 C9 C8 . . 126.2(3) ? C10 C9 Fe1 . . 69.06(17) ? C13 C9 Fe1 . . 68.72(16) ? C8 C9 Fe1 . . 127.2(2) ? C11 C10 C9 . . 108.9(2) ? C11 C10 Fe1 . . 69.90(17) ? C9 C10 Fe1 . . 70.27(17) ? C11 C10 H10 . . 125.5 ? C9 C10 H10 . . 125.5 ? Fe1 C10 H10 . . 125.9 ? C10 C11 C12 . . 107.5(3) ? C10 C11 Fe1 . . 69.39(17) ? C12 C11 Fe1 . . 69.50(17) ? C10 C11 H11 . . 126.2 ? C12 C11 H11 . . 126.2 ? Fe1 C11 H11 . . 126.4 ? C13 C12 C11 . . 108.1(3) ? C13 C12 Fe1 . . 69.30(16) ? C11 C12 Fe1 . . 69.74(17) ? C13 C12 H12 . . 125.9 ? C11 C12 H12 . . 125.9 ? Fe1 C12 H12 . . 126.6 ? C12 C13 C9 . . 108.5(3) ? C12 C13 Fe1 . . 69.99(17) ? C9 C13 Fe1 . . 70.34(17) ? C12 C13 H13 . . 125.8 ? C9 C13 H13 . . 125.8 ? Fe1 C13 H13 . . 125.5 ? C15 C14 C18 . . 108.7(3) ? C15 C14 Fe1 . . 70.14(18) ? C18 C14 Fe1 . . 69.94(19) ? C15 C14 H14 . . 125.6 ? C18 C14 H14 . . 125.6 ? Fe1 C14 H14 . . 125.9 ? C14 C15 C16 . . 107.5(3) ? C14 C15 Fe1 . . 69.30(18) ? C16 C15 Fe1 . . 70.17(18) ? C14 C15 H15 . . 126.3 ? C16 C15 H15 . . 126.3 ? Fe1 C15 H15 . . 125.8 ? C17 C16 C15 . . 108.1(3) ? C17 C16 Fe1 . . 69.41(18) ? C15 C16 Fe1 . . 69.47(18) ? C17 C16 H16 . . 126.0 ? C15 C16 H16 . . 126.0 ? Fe1 C16 H16 . . 126.7 ? C16 C17 C18 . . 108.6(3) ? C16 C17 Fe1 . . 70.29(18) ? C18 C17 Fe1 . . 69.71(19) ? C16 C17 H17 . . 125.7 ? C18 C17 H17 . . 125.7 ? Fe1 C17 H17 . . 125.9 ? C17 C18 C14 . . 107.2(3) ? C17 C18 Fe1 . . 69.82(19) ? C14 C18 Fe1 . . 69.39(19) ? C17 C18 H18 . . 126.4 ? C14 C18 H18 . . 126.4 ? Fe1 C18 H18 . . 125.9 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 C14 . 2.033(3) ? Fe1 C13 . 2.035(3) ? Fe1 C18 . 2.040(3) ? Fe1 C10 . 2.040(3) ? Fe1 C17 . 2.041(3) ? Fe1 C15 . 2.044(3) ? Fe1 C12 . 2.044(3) ? Fe1 C11 . 2.047(3) ? Fe1 C16 . 2.053(3) ? Fe1 C9 . 2.056(3) ? N1 C5 . 1.335(3) ? N1 C1 . 1.346(4) ? N2 N3 . 1.386(3) ? N2 C6 . 1.389(3) ? N2 C5 . 1.408(3) ? N3 C8 . 1.332(3) ? N4 C6 . 1.371(3) ? N4 H4A . 0.86(3) ? N4 H4B . 0.88(4) ? C1 C2 . 1.372(4) ? C1 H1 . 0.9500 ? C2 C3 . 1.378(4) ? C2 H2 . 0.9500 ? C3 C4 . 1.376(4) ? C3 H3 . 0.9500 ? C4 C5 . 1.389(4) ? C4 H4 . 0.9500 ? C6 C7 . 1.374(4) ? C7 C8 . 1.409(4) ? C7 H7 . 0.9500 ? C8 C9 . 1.460(4) ? C9 C10 . 1.423(4) ? C9 C13 . 1.431(4) ? C10 C11 . 1.422(4) ? C10 H10 . 0.9500 ? C11 C12 . 1.425(4) ? C11 H11 . 0.9500 ? C12 C13 . 1.419(4) ? C12 H12 . 0.9500 ? C13 H13 . 0.9500 ? C14 C15 . 1.413(5) ? C14 C18 . 1.415(5) ? C14 H14 . 0.9500 ? C15 C16 . 1.413(4) ? C15 H15 . 0.9500 ? C16 C17 . 1.410(4) ? C16 H16 . 0.9500 ? C17 C18 . 1.412(5) ? C17 H17 . 0.9500 ? C18 H18 . 0.9500 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N4 H4A N3 4_565 0.86(3) 2.44(3) 3.210(4) 150(3) yes N4 H4B N1 . 0.88(4) 2.05(4) 2.749(4) 136(3) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C6 N2 N3 C8 . . . . -0.2(3) ? C5 N2 N3 C8 . . . . -178.3(3) ? C5 N1 C1 C2 . . . . 0.3(5) ? N1 C1 C2 C3 . . . . -0.4(5) ? C1 C2 C3 C4 . . . . 0.4(5) ? C2 C3 C4 C5 . . . . -0.3(5) ? C1 N1 C5 C4 . . . . -0.2(5) ? C1 N1 C5 N2 . . . . 179.8(3) ? C3 C4 C5 N1 . . . . 0.2(5) ? C3 C4 C5 N2 . . . . -179.7(3) ? N3 N2 C5 N1 . . . . -178.1(2) ? C6 N2 C5 N1 . . . . 4.1(5) ? N3 N2 C5 C4 . . . . 1.8(4) ? C6 N2 C5 C4 . . . . -175.9(3) ? N3 N2 C6 N4 . . . . 177.0(3) ? C5 N2 C6 N4 . . . . -5.1(5) ? N3 N2 C6 C7 . . . . 0.0(3) ? C5 N2 C6 C7 . . . . 177.9(3) ? N4 C6 C7 C8 . . . . -176.4(3) ? N2 C6 C7 C8 . . . . 0.2(3) ? N2 N3 C8 C7 . . . . 0.4(3) ? N2 N3 C8 C9 . . . . -179.8(3) ? C6 C7 C8 N3 . . . . -0.4(4) ? C6 C7 C8 C9 . . . . 179.8(3) ? N3 C8 C9 C10 . . . . -167.5(3) ? C7 C8 C9 C10 . . . . 12.2(5) ? N3 C8 C9 C13 . . . . 12.5(5) ? C7 C8 C9 C13 . . . . -167.7(3) ? N3 C8 C9 Fe1 . . . . 102.0(3) ? C7 C8 C9 Fe1 . . . . -78.2(4) ? C13 C9 C10 C11 . . . . -0.9(3) ? C8 C9 C10 C11 . . . . 179.1(3) ? Fe1 C9 C10 C11 . . . . -59.4(2) ? C13 C9 C10 Fe1 . . . . 58.5(2) ? C8 C9 C10 Fe1 . . . . -121.5(3) ? C9 C10 C11 C12 . . . . 0.4(3) ? Fe1 C10 C11 C12 . . . . -59.3(2) ? C9 C10 C11 Fe1 . . . . 59.6(2) ? C10 C11 C12 C13 . . . . 0.3(3) ? Fe1 C11 C12 C13 . . . . -58.9(2) ? C10 C11 C12 Fe1 . . . . 59.2(2) ? C11 C12 C13 C9 . . . . -0.9(3) ? Fe1 C12 C13 C9 . . . . -60.1(2) ? C11 C12 C13 Fe1 . . . . 59.1(2) ? C10 C9 C13 C12 . . . . 1.1(3) ? C8 C9 C13 C12 . . . . -178.9(3) ? Fe1 C9 C13 C12 . . . . 59.8(2) ? C10 C9 C13 Fe1 . . . . -58.7(2) ? C8 C9 C13 Fe1 . . . . 121.3(3) ? C18 C14 C15 C16 . . . . 0.6(4) ? Fe1 C14 C15 C16 . . . . 60.1(2) ? C18 C14 C15 Fe1 . . . . -59.5(2) ? C14 C15 C16 C17 . . . . -0.6(4) ? Fe1 C15 C16 C17 . . . . 58.9(2) ? C14 C15 C16 Fe1 . . . . -59.5(2) ? C15 C16 C17 C18 . . . . 0.5(4) ? Fe1 C16 C17 C18 . . . . 59.4(2) ? C15 C16 C17 Fe1 . . . . -58.9(2) ? C16 C17 C18 C14 . . . . -0.2(4) ? Fe1 C17 C18 C14 . . . . 59.6(2) ? C16 C17 C18 Fe1 . . . . -59.8(2) ? C15 C14 C18 C17 . . . . -0.3(4) ? Fe1 C14 C18 C17 . . . . -59.9(2) ? C15 C14 C18 Fe1 . . . . 59.6(2) ? _cod_database_fobs_code 2022865