# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_General _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef 'FcBpy.cif' _audit_creation_date 2011-10-07 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Shuhei Furukawa' _publ_contact_author_email shuhei.furukawa@icems.kyoto-u.ac.jp _publ_contact_author_fax +81-75-753-9820 _publ_contact_author_phone +81-75-753-9869 _publ_contact_author_address ; Institute for Integrated Cell-Material Sciences, Kyoto University iCeMS complex 2, Yoshida, Sakyo-ku, 606-8501 Kyoto, Japan ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Kenji Hirai' ; FIRST AUTHORS FOOTNOTES ; ; Department of Synthetic Chemistry and Biological Chemistry, Kyoto University, Katsura, Nishikyo-ku, Kyoto, 615-8510, Japan ; 'Hiromitsu Uehara' '' '' 'Susumu Kitagawa' '' '' 'Shuhei Furukawa' '' '' _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M., Polidori, G., and Camalli, M. (1994) J. Appl. Cryst., 27, 435. SIR92 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1998). REQAB. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data___Zn_Fcdc_bpy _database_code_depnum_ccdc_archive 'CCDC 852944' #TrackingRef 'FcBpy.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C22 H16 Fe N2 O4 Zn' _chemical_formula_moiety 'C22 H16 Fe N2 O4 Zn' _chemical_formula_weight 493.61 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 11.367(5) _cell_length_b 24.599(9) _cell_length_c 9.050(4) _cell_angle_alpha 90.0000 _cell_angle_beta 112.970(5) _cell_angle_gamma 90.0000 _cell_volume 2330.0(16) _cell_formula_units_Z 4 _cell_measurement_reflns_used 3925 _cell_measurement_theta_min 3.16 _cell_measurement_theta_max 27.46 _cell_measurement_temperature 223 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.020 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1000.00 _exptl_absorpt_coefficient_mu 1.679 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.567 _exptl_absorpt_correction_T_max 0.715 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 223 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 18720 _diffrn_reflns_av_R_equivalents 0.1048 _diffrn_reflns_theta_max 27.59 _diffrn_reflns_theta_full 27.59 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measured_fraction_theta_full 0.982 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5308 _reflns_number_gt 2538 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0763 _refine_ls_wR_factor_ref 0.2108 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5308 _refine_ls_number_parameters 271 _refine_ls_goodness_of_fit_ref 0.914 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0997P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.990 _refine_diff_density_min -0.630 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zn Zn 0.2839 1.4301 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.3463 0.8444 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.94123(7) 0.45214(3) 0.29939(9) 0.0345(3) Uani 1.0 4 d . . . Fe1 Fe 0.97543(11) 0.32205(4) -0.16912(13) 0.0490(4) Uani 1.0 4 d . . . O1 O 0.8622(5) 0.43022(18) 0.0490(6) 0.0511(13) Uani 1.0 4 d . . . O2 O 0.9255(5) 0.36162(18) 0.2157(7) 0.0517(13) Uani 1.0 4 d . . . O3 O 1.0085(5) 0.4229(2) -0.4726(6) 0.0572(14) Uani 1.0 4 d . . . O4 O 1.0783(5) 0.46770(18) -0.2390(7) 0.0508(13) Uani 1.0 4 d . . . N1 N 0.7530(5) 0.4519(2) 0.3019(7) 0.0426(14) Uani 1.0 4 d . . . N2 N 0.1306(5) 0.4506(2) 0.3063(7) 0.0410(14) Uani 1.0 4 d . . . C1 C 0.8834(7) 0.3810(3) 0.0776(9) 0.0451(18) Uani 1.0 4 d . . . C2 C 0.8518(7) 0.3428(3) -0.0613(9) 0.0439(17) Uani 1.0 4 d . . . C3 C 0.7984(7) 0.3573(3) -0.2282(10) 0.056(2) Uani 1.0 4 d . . . C4 C 0.7867(8) 0.3078(3) -0.3194(10) 0.060(3) Uani 1.0 4 d . . . C5 C 0.8368(8) 0.2648(3) -0.2081(10) 0.054(2) Uani 1.0 4 d . . . C6 C 0.8753(8) 0.2854(3) -0.0514(10) 0.056(2) Uani 1.0 4 d . . . C7 C 1.0544(6) 0.4252(3) -0.3231(9) 0.0372(16) Uani 1.0 4 d . . . C8 C 1.0895(7) 0.3724(3) -0.2357(9) 0.0408(16) Uani 1.0 4 d . . . C9 C 1.0829(8) 0.3209(3) -0.3045(10) 0.052(2) Uani 1.0 4 d . . . C10 C 1.1289(9) 0.2820(3) -0.1804(13) 0.078(3) Uani 1.0 4 d . . . C11 C 1.1649(9) 0.3099(4) -0.0323(11) 0.072(3) Uani 1.0 4 d . . . C12 C 1.1402(7) 0.3659(3) -0.0663(9) 0.0476(18) Uani 1.0 4 d . . . C13 C 0.6685(8) 0.4900(4) 0.2339(13) 0.087(4) Uani 1.0 4 d . . . C14 C 0.5478(8) 0.4905(4) 0.2329(15) 0.105(5) Uani 1.0 4 d . . . C15 C 0.5061(6) 0.4498(3) 0.3021(9) 0.0401(16) Uani 1.0 4 d . . . C16 C 0.5933(7) 0.4093(3) 0.3716(12) 0.070(3) Uani 1.0 4 d . . . C17 C 0.7136(7) 0.4131(3) 0.3693(11) 0.067(3) Uani 1.0 4 d . . . C18 C 0.3766(6) 0.4492(3) 0.3029(9) 0.0425(17) Uani 1.0 4 d . . . C19 C 0.2868(6) 0.4877(3) 0.2173(9) 0.0472(18) Uani 1.0 4 d . . . C20 C 0.1657(6) 0.4875(3) 0.2221(10) 0.0473(19) Uani 1.0 4 d . . . C21 C 0.2143(7) 0.4116(3) 0.3816(10) 0.057(3) Uani 1.0 4 d . . . C22 C 0.3349(7) 0.4090(3) 0.3798(11) 0.067(3) Uani 1.0 4 d . . . H3 H 0.7729 0.3943 -0.2727 0.0670 Uiso 1.0 4 calc R . . H4 H 0.7526 0.3047 -0.4378 0.0720 Uiso 1.0 4 calc R . . H5 H 0.8428 0.2263 -0.2364 0.0648 Uiso 1.0 4 calc R . . H6 H 0.9125 0.2639 0.0487 0.0674 Uiso 1.0 4 calc R . . H9 H 1.0507 0.3130 -0.4209 0.0624 Uiso 1.0 4 calc R . . H10 H 1.1354 0.2423 -0.1943 0.0939 Uiso 1.0 4 calc R . . H11 H 1.2007 0.2933 0.0758 0.0863 Uiso 1.0 4 calc R . . H12 H 1.1557 0.3954 0.0137 0.0571 Uiso 1.0 4 calc R . . H13 H 0.6922 0.5188 0.1828 0.1044 Uiso 1.0 4 calc R . . H14 H 0.4926 0.5195 0.1834 0.1259 Uiso 1.0 4 calc R . . H16 H 0.5713 0.3794 0.4202 0.0838 Uiso 1.0 4 calc R . . H17 H 0.7721 0.3854 0.4206 0.0805 Uiso 1.0 4 calc R . . H19 H 0.3076 0.5140 0.1559 0.0566 Uiso 1.0 4 calc R . . H20 H 0.1065 0.5143 0.1644 0.0568 Uiso 1.0 4 calc R . . H21 H 0.1899 0.3849 0.4382 0.0689 Uiso 1.0 4 calc R . . H22 H 0.3894 0.3800 0.4308 0.0808 Uiso 1.0 4 calc R . . 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 Zn1 0.0284(4) 0.0392(5) 0.0410(5) -0.0008(4) 0.0191(4) -0.0017(4) Fe1 0.0638(8) 0.0422(6) 0.0527(8) 0.0028(5) 0.0354(6) -0.0009(5) O1 0.063(4) 0.042(3) 0.057(4) 0.002(3) 0.032(3) -0.002(3) O2 0.061(4) 0.048(3) 0.055(4) -0.004(3) 0.033(3) -0.004(3) O3 0.056(4) 0.078(4) 0.037(3) -0.004(3) 0.017(3) 0.006(3) O4 0.044(3) 0.042(3) 0.074(4) -0.005(3) 0.031(3) -0.006(3) N1 0.034(3) 0.047(4) 0.054(4) -0.000(3) 0.025(3) 0.003(3) N2 0.030(3) 0.043(3) 0.056(4) -0.003(3) 0.023(3) 0.008(3) C1 0.049(5) 0.055(5) 0.043(5) 0.002(4) 0.032(4) 0.012(4) C2 0.051(5) 0.044(4) 0.047(5) -0.001(4) 0.029(4) -0.004(4) C3 0.053(5) 0.056(5) 0.070(6) 0.004(4) 0.036(5) 0.001(5) C4 0.069(6) 0.070(6) 0.047(5) -0.010(5) 0.029(5) -0.009(5) C5 0.081(6) 0.038(4) 0.055(5) -0.014(4) 0.039(5) -0.013(4) C6 0.075(6) 0.041(4) 0.070(6) 0.011(4) 0.048(5) 0.012(4) C7 0.020(3) 0.047(4) 0.053(5) -0.002(3) 0.023(4) 0.000(4) C8 0.038(4) 0.036(4) 0.050(5) 0.006(3) 0.019(4) -0.001(4) C9 0.073(6) 0.035(4) 0.057(5) 0.003(4) 0.034(5) 0.001(4) C10 0.113(8) 0.031(4) 0.123(9) 0.018(5) 0.082(8) 0.015(5) C11 0.082(7) 0.080(6) 0.057(6) 0.034(5) 0.031(5) 0.027(5) C12 0.044(5) 0.052(5) 0.046(5) 0.012(4) 0.017(4) 0.007(4) C13 0.034(5) 0.082(6) 0.157(10) 0.016(5) 0.050(6) 0.065(7) C14 0.049(6) 0.101(8) 0.187(13) 0.028(5) 0.070(7) 0.080(8) C15 0.029(4) 0.047(4) 0.051(5) 0.001(3) 0.023(4) 0.006(4) C16 0.042(5) 0.056(5) 0.127(9) 0.009(4) 0.050(6) 0.036(5) C17 0.038(5) 0.067(5) 0.110(8) 0.025(4) 0.044(5) 0.038(5) C18 0.032(4) 0.048(4) 0.056(5) -0.005(3) 0.026(4) 0.006(4) C19 0.031(4) 0.050(4) 0.063(6) 0.012(4) 0.021(4) 0.015(4) C20 0.031(4) 0.049(5) 0.069(6) 0.013(3) 0.026(4) 0.010(4) C21 0.041(5) 0.059(5) 0.079(6) 0.014(4) 0.031(5) 0.031(5) C22 0.038(5) 0.074(6) 0.098(7) 0.027(4) 0.035(5) 0.050(5) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Zn1 O1 2.155(5) yes . . Zn1 O3 2.031(6) yes . 1_556 Zn1 O4 2.035(5) yes . 3_765 Zn1 N1 2.149(7) yes . . Zn1 N2 2.129(6) yes . 1_655 Fe1 C2 2.063(9) yes . . Fe1 C3 2.061(8) yes . . Fe1 C4 2.073(8) yes . . Fe1 C5 2.039(8) yes . . Fe1 C6 2.047(10) yes . . Fe1 C8 2.047(8) yes . . Fe1 C9 2.040(11) yes . . Fe1 C10 2.041(11) yes . . Fe1 C11 2.045(9) yes . . Fe1 C12 2.044(7) yes . . O1 C1 1.242(9) yes . . O2 C1 1.246(9) yes . . O3 C7 1.247(9) yes . . O4 C7 1.259(9) yes . . N1 C13 1.312(10) yes . . N1 C17 1.302(11) yes . . N2 C20 1.343(11) yes . . N2 C21 1.334(9) yes . . C1 C2 1.497(11) yes . . C2 C3 1.436(11) yes . . C2 C6 1.433(10) yes . . C3 C4 1.449(12) yes . . C4 C5 1.417(11) yes . . C5 C6 1.405(12) yes . . C7 C8 1.491(9) yes . . C8 C9 1.401(10) yes . . C8 C12 1.421(11) yes . . C9 C10 1.412(12) yes . . C10 C11 1.418(14) yes . . C11 C12 1.416(11) yes . . C13 C14 1.368(14) yes . . C14 C15 1.362(14) yes . . C15 C16 1.372(10) yes . . C15 C18 1.475(11) yes . . C16 C17 1.379(13) yes . . C18 C19 1.386(9) yes . . C18 C22 1.394(12) yes . . C19 C20 1.395(11) yes . . C21 C22 1.379(13) yes . . C3 H3 0.990 no . . C4 H4 0.990 no . . C5 H5 0.990 no . . C6 H6 0.990 no . . C9 H9 0.990 no . . C10 H10 0.990 no . . C11 H11 0.990 no . . C12 H12 0.990 no . . C13 H13 0.940 no . . C14 H14 0.940 no . . C16 H16 0.940 no . . C17 H17 0.940 no . . C19 H19 0.940 no . . C20 H20 0.940 no . . C21 H21 0.940 no . . C22 H22 0.940 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 Zn1 O3 144.78(19) yes . . 1_556 O1 Zn1 O4 90.2(2) yes . . 3_765 O1 Zn1 N1 90.1(3) yes . . . O1 Zn1 N2 91.6(3) yes . . 1_655 O3 Zn1 O4 125.0(2) yes 1_556 . 3_765 O3 Zn1 N1 88.3(3) yes 1_556 . . O3 Zn1 N2 89.3(3) yes 1_556 . 1_655 O4 Zn1 N1 90.1(2) yes 3_765 . . O4 Zn1 N2 91.6(2) yes 3_765 . 1_655 N1 Zn1 N2 177.6(3) yes . . 1_655 C2 Fe1 C3 40.8(4) yes . . . C2 Fe1 C4 68.3(4) yes . . . C2 Fe1 C5 68.2(4) yes . . . C2 Fe1 C6 40.8(3) yes . . . C2 Fe1 C8 128.1(3) yes . . . C2 Fe1 C9 164.9(3) yes . . . C2 Fe1 C10 153.7(4) yes . . . C2 Fe1 C11 120.0(4) yes . . . C2 Fe1 C12 109.1(3) yes . . . C3 Fe1 C4 41.0(4) yes . . . C3 Fe1 C5 68.6(3) yes . . . C3 Fe1 C6 68.6(4) yes . . . C3 Fe1 C8 109.6(3) yes . . . C3 Fe1 C9 127.1(4) yes . . . C3 Fe1 C10 163.2(4) yes . . . C3 Fe1 C11 155.4(4) yes . . . C3 Fe1 C12 121.6(3) yes . . . C4 Fe1 C5 40.3(3) yes . . . C4 Fe1 C6 67.9(4) yes . . . C4 Fe1 C8 121.5(3) yes . . . C4 Fe1 C9 108.2(4) yes . . . C4 Fe1 C10 124.8(4) yes . . . C4 Fe1 C11 161.5(4) yes . . . C4 Fe1 C12 156.6(3) yes . . . C5 Fe1 C6 40.2(4) yes . . . C5 Fe1 C8 154.5(4) yes . . . C5 Fe1 C9 119.3(4) yes . . . C5 Fe1 C10 106.0(4) yes . . . C5 Fe1 C11 124.4(4) yes . . . C5 Fe1 C12 162.3(3) yes . . . C6 Fe1 C8 164.7(3) yes . . . C6 Fe1 C9 153.0(3) yes . . . C6 Fe1 C10 118.2(4) yes . . . C6 Fe1 C11 106.8(4) yes . . . C6 Fe1 C12 126.3(4) yes . . . C8 Fe1 C9 40.1(3) yes . . . C8 Fe1 C10 68.0(4) yes . . . C8 Fe1 C11 68.1(4) yes . . . C8 Fe1 C12 40.6(3) yes . . . C9 Fe1 C10 40.5(4) yes . . . C9 Fe1 C11 68.0(4) yes . . . C9 Fe1 C12 67.9(4) yes . . . C10 Fe1 C11 40.6(4) yes . . . C10 Fe1 C12 68.2(4) yes . . . C11 Fe1 C12 40.5(3) yes . . . Zn1 O1 C1 93.3(5) yes . . . Zn1 O3 C7 156.8(5) yes 1_554 . . Zn1 O4 C7 131.9(5) yes 3_765 . . Zn1 N1 C13 122.9(6) yes . . . Zn1 N1 C17 122.2(5) yes . . . C13 N1 C17 114.9(8) yes . . . Zn1 N2 C20 119.4(4) yes 1_455 . . Zn1 N2 C21 122.6(6) yes 1_455 . . C20 N2 C21 117.7(7) yes . . . O1 C1 O2 123.4(7) yes . . . O1 C1 C2 118.3(7) yes . . . O2 C1 C2 118.3(7) yes . . . Fe1 C2 C1 124.6(6) yes . . . Fe1 C2 C3 69.5(5) yes . . . Fe1 C2 C6 69.0(6) yes . . . C1 C2 C3 126.2(6) yes . . . C1 C2 C6 126.0(7) yes . . . C3 C2 C6 107.7(7) yes . . . Fe1 C3 C2 69.7(5) yes . . . Fe1 C3 C4 69.9(5) yes . . . C2 C3 C4 107.2(7) yes . . . Fe1 C4 C3 69.0(4) yes . . . Fe1 C4 C5 68.5(5) yes . . . C3 C4 C5 107.5(7) yes . . . Fe1 C5 C4 71.2(5) yes . . . Fe1 C5 C6 70.2(5) yes . . . C4 C5 C6 109.2(7) yes . . . Fe1 C6 C2 70.2(5) yes . . . Fe1 C6 C5 69.6(6) yes . . . C2 C6 C5 108.3(7) yes . . . O3 C7 O4 126.3(7) yes . . . O3 C7 C8 116.7(6) yes . . . O4 C7 C8 116.9(6) yes . . . Fe1 C8 C7 127.8(5) yes . . . Fe1 C8 C9 69.7(5) yes . . . Fe1 C8 C12 69.6(5) yes . . . C7 C8 C9 126.5(7) yes . . . C7 C8 C12 125.6(6) yes . . . C9 C8 C12 107.9(6) yes . . . Fe1 C9 C8 70.2(6) yes . . . Fe1 C9 C10 69.8(7) yes . . . C8 C9 C10 108.7(8) yes . . . Fe1 C10 C9 69.7(6) yes . . . Fe1 C10 C11 69.8(6) yes . . . C9 C10 C11 107.7(7) yes . . . Fe1 C11 C10 69.5(5) yes . . . Fe1 C11 C12 69.7(5) yes . . . C10 C11 C12 107.9(8) yes . . . Fe1 C12 C8 69.8(4) yes . . . Fe1 C12 C11 69.8(5) yes . . . C8 C12 C11 107.8(7) yes . . . N1 C13 C14 123.9(10) yes . . . C13 C14 C15 121.2(8) yes . . . C14 C15 C16 115.3(8) yes . . . C14 C15 C18 122.4(7) yes . . . C16 C15 C18 122.4(7) yes . . . C15 C16 C17 119.1(8) yes . . . N1 C17 C16 125.5(7) yes . . . C15 C18 C19 120.6(7) yes . . . C15 C18 C22 122.8(6) yes . . . C19 C18 C22 116.4(7) yes . . . C18 C19 C20 120.0(8) yes . . . N2 C20 C19 122.4(6) yes . . . N2 C21 C22 122.8(8) yes . . . C18 C22 C21 120.4(7) yes . . . Fe1 C3 H3 126.386 no . . . C2 C3 H3 126.398 no . . . C4 C3 H3 126.387 no . . . Fe1 C4 H4 126.217 no . . . C3 C4 H4 126.213 no . . . C5 C4 H4 126.223 no . . . Fe1 C5 H5 125.407 no . . . C4 C5 H5 125.403 no . . . C6 C5 H5 125.402 no . . . Fe1 C6 H6 125.834 no . . . C2 C6 H6 125.818 no . . . C5 C6 H6 125.835 no . . . Fe1 C9 H9 125.635 no . . . C8 C9 H9 125.638 no . . . C10 C9 H9 125.639 no . . . Fe1 C10 H10 126.166 no . . . C9 C10 H10 126.165 no . . . C11 C10 H10 126.164 no . . . Fe1 C11 H11 126.063 no . . . C10 C11 H11 126.054 no . . . C12 C11 H11 126.066 no . . . Fe1 C12 H12 126.090 no . . . C8 C12 H12 126.081 no . . . C11 C12 H12 126.090 no . . . N1 C13 H13 118.043 no . . . C14 C13 H13 118.029 no . . . C13 C14 H14 119.395 no . . . C15 C14 H14 119.388 no . . . C15 C16 H16 120.428 no . . . C17 C16 H16 120.431 no . . . N1 C17 H17 117.236 no . . . C16 C17 H17 117.248 no . . . C18 C19 H19 119.985 no . . . C20 C19 H19 119.994 no . . . N2 C20 H20 118.806 no . . . C19 C20 H20 118.802 no . . . N2 C21 H21 118.613 no . . . C22 C21 H21 118.629 no . . . C18 C22 H22 119.815 no . . . C21 C22 H22 119.804 no . . . 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 _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 Zn1 O3 C7 -179.7(9) no . . 1_556 1_556 O3 Zn1 O1 C1 -9.0(6) no 1_556 . . . O1 Zn1 O4 C7 178.3(5) no . . 3_765 3_765 O4 Zn1 O1 C1 173.8(4) no 3_765 . . . O1 Zn1 N1 C13 -73.1(5) no . . . . O1 Zn1 N1 C17 105.7(5) no . . . . N1 Zn1 O1 C1 -96.2(3) no . . . . O1 Zn1 N2 C20 66.5(4) no . . 1_655 1_655 O1 Zn1 N2 C21 -108.3(4) no . . 1_655 1_655 N2 Zn1 O1 C1 82.1(3) no 1_655 . . . O3 Zn1 O4 C7 0.2(7) no 1_556 . 3_765 3_765 O4 Zn1 O3 C7 -3.0(12) no 3_765 . 1_556 1_556 O3 Zn1 N1 C13 142.1(5) no 1_556 . . . O3 Zn1 N1 C17 -39.1(5) no 1_556 . . . N1 Zn1 O3 C7 -91.9(11) no . . 1_556 1_556 O3 Zn1 N2 C20 -148.7(4) no 1_556 . 1_655 1_655 O3 Zn1 N2 C21 36.5(4) no 1_556 . 1_655 1_655 N2 Zn1 O3 C7 88.5(11) no 1_655 . 1_556 1_556 O4 Zn1 N1 C13 17.1(5) no 3_765 . . . O4 Zn1 N1 C17 -164.1(5) no 3_765 . . . N1 Zn1 O4 C7 88.1(5) no . . 3_765 3_765 O4 Zn1 N2 C20 -23.7(4) no 3_765 . 1_655 1_655 O4 Zn1 N2 C21 161.5(4) no 3_765 . 1_655 1_655 N2 Zn1 O4 C7 -90.1(5) no 1_655 . 3_765 3_765 C2 Fe1 C3 C2 0.0(3) no . . . . C2 Fe1 C3 C4 -118.1(6) no . . . . C3 Fe1 C2 C1 -120.6(7) no . . . . C3 Fe1 C2 C3 0.0(4) no . . . . C3 Fe1 C2 C6 119.4(5) no . . . . C2 Fe1 C4 C3 38.3(4) no . . . . C2 Fe1 C4 C5 -81.5(4) no . . . . C4 Fe1 C2 C1 -159.1(6) no . . . . C4 Fe1 C2 C3 -38.5(3) no . . . . C4 Fe1 C2 C6 80.8(3) no . . . . C2 Fe1 C5 C4 81.7(4) no . . . . C2 Fe1 C5 C6 -37.8(3) no . . . . C5 Fe1 C2 C1 157.3(6) no . . . . C5 Fe1 C2 C3 -82.1(3) no . . . . C5 Fe1 C2 C6 37.3(3) no . . . . C2 Fe1 C6 C2 0.0(3) no . . . . C2 Fe1 C6 C5 119.4(5) no . . . . C6 Fe1 C2 C1 120.1(7) no . . . . C6 Fe1 C2 C3 -119.4(5) no . . . . C6 Fe1 C2 C6 0.0(3) no . . . . C2 Fe1 C8 C7 -45.8(7) no . . . . C2 Fe1 C8 C9 -166.8(3) no . . . . C2 Fe1 C8 C12 74.0(4) no . . . . C8 Fe1 C2 C1 -45.4(6) no . . . . C8 Fe1 C2 C3 75.1(4) no . . . . C8 Fe1 C2 C6 -165.5(3) no . . . . C2 Fe1 C10 C9 -170.2(5) no . . . . C2 Fe1 C10 C11 -51.5(8) no . . . . C10 Fe1 C2 C1 75.3(9) no . . . . C10 Fe1 C2 C3 -164.2(6) no . . . . C10 Fe1 C2 C6 -44.8(8) no . . . . C2 Fe1 C11 C10 156.4(3) no . . . . C2 Fe1 C11 C12 -84.5(5) no . . . . C11 Fe1 C2 C1 39.2(6) no . . . . C11 Fe1 C2 C3 159.8(3) no . . . . C11 Fe1 C2 C6 -80.8(4) no . . . . C2 Fe1 C12 C8 -126.8(3) no . . . . C2 Fe1 C12 C11 114.3(4) no . . . . C12 Fe1 C2 C1 -4.0(6) no . . . . C12 Fe1 C2 C3 116.6(3) no . . . . C12 Fe1 C2 C6 -124.0(3) no . . . . C3 Fe1 C4 C3 0.0(4) no . . . . C3 Fe1 C4 C5 -119.8(7) no . . . . C4 Fe1 C3 C2 118.1(6) no . . . . C4 Fe1 C3 C4 -0.0(4) no . . . . C3 Fe1 C5 C4 37.7(4) no . . . . C3 Fe1 C5 C6 -81.8(4) no . . . . C5 Fe1 C3 C2 81.0(4) no . . . . C5 Fe1 C3 C4 -37.1(4) no . . . . C3 Fe1 C6 C2 -37.7(3) no . . . . C3 Fe1 C6 C5 81.8(4) no . . . . C6 Fe1 C3 C2 37.7(3) no . . . . C6 Fe1 C3 C4 -80.4(4) no . . . . C3 Fe1 C8 C7 -3.7(7) no . . . . C3 Fe1 C8 C9 -124.8(3) no . . . . C3 Fe1 C8 C12 116.1(4) no . . . . C8 Fe1 C3 C2 -126.1(3) no . . . . C8 Fe1 C3 C4 115.8(4) no . . . . C3 Fe1 C9 C8 75.8(4) no . . . . C3 Fe1 C9 C10 -164.4(3) no . . . . C9 Fe1 C3 C2 -167.6(3) no . . . . C9 Fe1 C3 C4 74.3(5) no . . . . C3 Fe1 C11 C10 -170.8(7) no . . . . C3 Fe1 C11 C12 -51.6(11) no . . . . C11 Fe1 C3 C2 -46.0(10) no . . . . C11 Fe1 C3 C4 -164.1(8) no . . . . C3 Fe1 C12 C8 -83.6(5) no . . . . C3 Fe1 C12 C11 157.5(4) no . . . . C12 Fe1 C3 C2 -82.7(5) no . . . . C12 Fe1 C3 C4 159.2(4) no . . . . C4 Fe1 C5 C4 0.0(5) no . . . . C4 Fe1 C5 C6 -119.5(7) no . . . . C5 Fe1 C4 C3 119.8(7) no . . . . C5 Fe1 C4 C5 0.0(4) no . . . . C4 Fe1 C6 C2 -82.0(4) no . . . . C4 Fe1 C6 C5 37.4(3) no . . . . C6 Fe1 C4 C3 82.4(4) no . . . . C6 Fe1 C4 C5 -37.4(4) no . . . . C4 Fe1 C8 C7 40.1(7) no . . . . C4 Fe1 C8 C9 -80.9(4) no . . . . C4 Fe1 C8 C12 159.9(4) no . . . . C8 Fe1 C4 C3 -84.0(5) no . . . . C8 Fe1 C4 C5 156.2(4) no . . . . C4 Fe1 C9 C8 117.5(3) no . . . . C4 Fe1 C9 C10 -122.7(3) no . . . . C9 Fe1 C4 C3 -126.0(4) no . . . . C9 Fe1 C4 C5 114.1(4) no . . . . C4 Fe1 C10 C9 76.8(5) no . . . . C4 Fe1 C10 C11 -164.5(4) no . . . . C10 Fe1 C4 C3 -167.8(4) no . . . . C10 Fe1 C4 C5 72.4(6) no . . . . C4 Fe1 C12 C8 -47.5(11) no . . . . C4 Fe1 C12 C11 -166.5(8) no . . . . C12 Fe1 C4 C3 -49.7(12) no . . . . C12 Fe1 C4 C5 -169.6(8) no . . . . C5 Fe1 C6 C2 -119.4(5) no . . . . C5 Fe1 C6 C5 0.0(4) no . . . . C6 Fe1 C5 C4 119.5(6) no . . . . C6 Fe1 C5 C6 0.0(3) no . . . . C5 Fe1 C8 C7 77.5(9) no . . . . C5 Fe1 C8 C9 -43.5(8) no . . . . C5 Fe1 C8 C12 -162.7(6) no . . . . C8 Fe1 C5 C4 -53.2(9) no . . . . C8 Fe1 C5 C6 -172.7(5) no . . . . C5 Fe1 C9 C8 160.1(3) no . . . . C5 Fe1 C9 C10 -80.1(4) no . . . . C9 Fe1 C5 C4 -83.8(4) no . . . . C9 Fe1 C5 C6 156.7(3) no . . . . C5 Fe1 C10 C9 116.7(4) no . . . . C5 Fe1 C10 C11 -124.6(4) no . . . . C10 Fe1 C5 C4 -125.5(5) no . . . . C10 Fe1 C5 C6 115.0(4) no . . . . C5 Fe1 C11 C10 73.4(6) no . . . . C5 Fe1 C11 C12 -167.4(4) no . . . . C11 Fe1 C5 C4 -166.0(4) no . . . . C11 Fe1 C5 C6 74.5(6) no . . . . C6 Fe1 C9 C8 -165.6(5) no . . . . C6 Fe1 C9 C10 -45.9(7) no . . . . C9 Fe1 C6 C2 -168.8(5) no . . . . C9 Fe1 C6 C5 -49.4(7) no . . . . C6 Fe1 C10 C9 158.3(3) no . . . . C6 Fe1 C10 C11 -83.0(4) no . . . . C10 Fe1 C6 C2 159.2(4) no . . . . C10 Fe1 C6 C5 -81.4(4) no . . . . C6 Fe1 C11 C10 114.0(4) no . . . . C6 Fe1 C11 C12 -126.9(4) no . . . . C11 Fe1 C6 C2 116.8(4) no . . . . C11 Fe1 C6 C5 -123.8(4) no . . . . C6 Fe1 C12 C8 -169.1(3) no . . . . C6 Fe1 C12 C11 72.0(5) no . . . . C12 Fe1 C6 C2 76.6(4) no . . . . C12 Fe1 C6 C5 -164.0(3) no . . . . C8 Fe1 C9 C8 0.0(3) no . . . . C8 Fe1 C9 C10 119.7(5) no . . . . C9 Fe1 C8 C7 121.0(7) no . . . . C9 Fe1 C8 C9 0.0(3) no . . . . C9 Fe1 C8 C12 -119.2(5) no . . . . C8 Fe1 C10 C9 -37.1(3) no . . . . C8 Fe1 C10 C11 81.6(4) no . . . . C10 Fe1 C8 C7 158.5(7) no . . . . C10 Fe1 C8 C9 37.4(4) no . . . . C10 Fe1 C8 C12 -81.7(4) no . . . . C8 Fe1 C11 C10 -81.3(5) no . . . . C8 Fe1 C11 C12 37.9(4) no . . . . C11 Fe1 C8 C7 -157.6(7) no . . . . C11 Fe1 C8 C9 81.4(4) no . . . . C11 Fe1 C8 C12 -37.8(4) no . . . . C8 Fe1 C12 C8 0.0(3) no . . . . C8 Fe1 C12 C11 -118.9(6) no . . . . C12 Fe1 C8 C7 -119.8(8) no . . . . C12 Fe1 C8 C9 119.2(5) no . . . . C12 Fe1 C8 C12 0.0(4) no . . . . C9 Fe1 C10 C9 0.0(3) no . . . . C9 Fe1 C10 C11 118.7(6) no . . . . C10 Fe1 C9 C8 -119.7(6) no . . . . C10 Fe1 C9 C10 0.0(4) no . . . . C9 Fe1 C11 C10 -37.9(4) no . . . . C9 Fe1 C11 C12 81.3(5) no . . . . C11 Fe1 C9 C8 -81.7(4) no . . . . C11 Fe1 C9 C10 38.0(3) no . . . . C9 Fe1 C12 C8 37.4(3) no . . . . C9 Fe1 C12 C11 -81.6(4) no . . . . C12 Fe1 C9 C8 -37.9(3) no . . . . C12 Fe1 C9 C10 81.9(3) no . . . . C10 Fe1 C11 C10 0.0(5) no . . . . C10 Fe1 C11 C12 119.1(8) no . . . . C11 Fe1 C10 C9 -118.7(7) no . . . . C11 Fe1 C10 C11 0.0(5) no . . . . C10 Fe1 C12 C8 81.2(5) no . . . . C10 Fe1 C12 C11 -37.8(4) no . . . . C12 Fe1 C10 C9 -81.0(4) no . . . . C12 Fe1 C10 C11 37.7(4) no . . . . C11 Fe1 C12 C8 118.9(7) no . . . . C11 Fe1 C12 C11 0.0(5) no . . . . C12 Fe1 C11 C10 -119.1(8) no . . . . C12 Fe1 C11 C12 0.0(4) no . . . . Zn1 O1 C1 O2 5.5(8) no . . . . Zn1 O1 C1 C2 -177.0(6) no . . . . Zn1 O3 C7 O4 3.5(19) no 1_554 . . . Zn1 O3 C7 C8 -173.7(10) no 1_554 . . . Zn1 O4 C7 O3 -1.2(11) no 3_765 . . . Zn1 O4 C7 C8 175.9(4) no 3_765 . . . Zn1 N1 C13 C14 179.5(6) no . . . . Zn1 N1 C17 C16 -178.0(6) no . . . . C13 N1 C17 C16 0.9(12) no . . . . C17 N1 C13 C14 0.6(13) no . . . . Zn1 N2 C20 C19 -177.9(4) no 1_455 . . . Zn1 N2 C21 C22 176.8(5) no 1_455 . . . C20 N2 C21 C22 1.9(11) no . . . . C21 N2 C20 C19 -2.8(10) no . . . . O1 C1 C2 Fe1 88.9(8) no . . . . O1 C1 C2 C3 0.1(12) no . . . . O1 C1 C2 C6 176.7(7) no . . . . O2 C1 C2 Fe1 -93.5(9) no . . . . O2 C1 C2 C3 177.7(7) no . . . . O2 C1 C2 C6 -5.6(12) no . . . . Fe1 C2 C3 Fe1 0.00(3) no . . . . Fe1 C2 C3 C4 60.2(5) no . . . . Fe1 C2 C6 Fe1 -0.00(3) no . . . . Fe1 C2 C6 C5 -59.3(6) no . . . . C1 C2 C3 Fe1 118.5(8) no . . . . C1 C2 C3 C4 178.7(7) no . . . . C1 C2 C6 Fe1 -118.2(8) no . . . . C1 C2 C6 C5 -177.5(7) no . . . . C3 C2 C6 Fe1 59.0(6) no . . . . C3 C2 C6 C5 -0.3(9) no . . . . C6 C2 C3 Fe1 -58.6(6) no . . . . C6 C2 C3 C4 1.5(9) no . . . . Fe1 C3 C4 Fe1 0.00(4) no . . . . Fe1 C3 C4 C5 57.9(5) no . . . . C2 C3 C4 Fe1 -60.0(6) no . . . . C2 C3 C4 C5 -2.1(10) no . . . . Fe1 C4 C5 Fe1 0.00(4) no . . . . Fe1 C4 C5 C6 60.2(5) no . . . . C3 C4 C5 Fe1 -58.2(7) no . . . . C3 C4 C5 C6 2.0(10) no . . . . Fe1 C5 C6 Fe1 0.00(4) no . . . . Fe1 C5 C6 C2 59.7(5) no . . . . C4 C5 C6 Fe1 -60.8(7) no . . . . C4 C5 C6 C2 -1.0(10) no . . . . O3 C7 C8 Fe1 -87.7(9) no . . . . O3 C7 C8 C9 3.9(11) no . . . . O3 C7 C8 C12 -178.5(6) no . . . . O4 C7 C8 Fe1 94.8(7) no . . . . O4 C7 C8 C9 -173.6(6) no . . . . O4 C7 C8 C12 4.1(11) no . . . . Fe1 C8 C9 Fe1 0.00(3) no . . . . Fe1 C8 C9 C10 -59.4(6) no . . . . Fe1 C8 C12 Fe1 0.00(4) no . . . . Fe1 C8 C12 C11 59.6(5) no . . . . C7 C8 C9 Fe1 -122.7(8) no . . . . C7 C8 C9 C10 177.9(7) no . . . . C7 C8 C12 Fe1 122.6(8) no . . . . C7 C8 C12 C11 -177.8(7) no . . . . C9 C8 C12 Fe1 -59.4(6) no . . . . C9 C8 C12 C11 0.2(9) no . . . . C12 C8 C9 Fe1 59.3(6) no . . . . C12 C8 C9 C10 -0.0(9) no . . . . Fe1 C9 C10 Fe1 0.00(3) no . . . . Fe1 C9 C10 C11 -59.8(7) no . . . . C8 C9 C10 Fe1 59.6(7) no . . . . C8 C9 C10 C11 -0.1(11) no . . . . Fe1 C10 C11 Fe1 0.00(4) no . . . . Fe1 C10 C11 C12 -59.4(6) no . . . . C9 C10 C11 Fe1 59.7(7) no . . . . C9 C10 C11 C12 0.3(12) no . . . . Fe1 C11 C12 Fe1 0.00(5) no . . . . Fe1 C11 C12 C8 -59.6(5) no . . . . C10 C11 C12 Fe1 59.3(7) no . . . . C10 C11 C12 C8 -0.3(11) no . . . . N1 C13 C14 C15 -1.1(17) no . . . . C13 C14 C15 C16 0.2(14) no . . . . C13 C14 C15 C18 180.0(9) no . . . . C14 C15 C16 C17 1.2(12) no . . . . C14 C15 C18 C19 7.0(11) no . . . . C14 C15 C18 C22 -177.0(8) no . . . . C16 C15 C18 C19 -173.2(7) no . . . . C16 C15 C18 C22 2.8(11) no . . . . C18 C15 C16 C17 -178.6(7) no . . . . C15 C16 C17 N1 -1.9(14) no . . . . C15 C18 C19 C20 -178.5(6) no . . . . C15 C18 C22 C21 177.7(6) no . . . . C19 C18 C22 C21 -6.1(11) no . . . . C22 C18 C19 C20 5.2(10) no . . . . C18 C19 C20 N2 -0.8(11) no . . . . N2 C21 C22 C18 2.7(12) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Zn1 O2 2.336(5) no . . Zn1 O3 3.395(5) no . 3_765 O1 C3 2.935(10) no . . O1 C13 3.563(13) no . . O1 C19 3.092(8) no . 3_665 O1 C20 3.482(8) no . 1_655 O1 C20 3.099(10) no . 3_665 O2 O3 3.007(8) no . 1_556 O2 N1 3.253(9) no . . O2 N2 3.066(7) no . 1_655 O2 C5 3.421(9) no . 4_555 O2 C6 2.935(10) no . . O2 C17 3.457(12) no . . O2 C21 3.270(9) no . 1_655 O3 C9 2.886(9) no . . O3 C17 3.098(9) no . 1_554 O3 C21 3.114(12) no . 1_654 O4 C12 2.889(9) no . . O4 C13 3.044(11) no . 3_765 O4 C20 3.042(10) no . 3_665 N1 C1 3.422(12) no . . N1 C15 2.807(10) no . . N2 C1 3.251(8) no . 1_455 N2 C18 2.808(10) no . . C4 C6 3.511(13) no . 4_554 C5 C6 3.525(14) no . 4_554 C7 C13 3.598(11) no . 3_765 C13 C16 2.657(14) no . . C14 C17 2.624(12) no . . C14 C19 2.915(13) no . . C16 C22 2.966(13) no . . C19 C21 2.712(12) no . . C20 C22 2.706(10) no . . Zn1 H13 3.0789 no . . Zn1 H17 3.0405 no . . Zn1 H20 3.0241 no . 1_655 Zn1 H21 3.0885 no . 1_655 Fe1 H6 3.1747 no . 4_554 O1 H3 2.8252 no . . O1 H12 3.5777 no . . O1 H13 3.4310 no . . O1 H19 2.5004 no . 3_665 O1 H20 3.2880 no . 1_655 O1 H20 2.5017 no . 3_665 O2 H5 2.4633 no . 4_555 O2 H6 2.8121 no . . O2 H9 3.2580 no . 1_556 O2 H10 3.3724 no . 4_555 O2 H17 3.0566 no . . O2 H21 2.9482 no . 1_655 O3 H9 2.7537 no . . O3 H17 2.6421 no . 1_554 O3 H21 2.6615 no . 1_654 O4 H12 2.7568 no . . O4 H13 2.4777 no . 3_765 O4 H20 2.4836 no . 3_665 N1 H14 3.1939 no . . N1 H16 3.2121 no . . N2 H12 3.0864 no . 1_455 N2 H19 3.2361 no . . N2 H22 3.2174 no . . C1 H3 2.9377 no . . C1 H5 3.2586 no . 4_555 C1 H6 2.9222 no . . C1 H12 3.3825 no . . C1 H19 3.5032 no . 3_665 C1 H20 3.4131 no . 3_665 C2 H4 3.2798 no . . C2 H5 3.2560 no . . C2 H5 3.4322 no . 4_555 C2 H12 3.4989 no . . C3 H5 3.2680 no . . C3 H6 3.2725 no . . C3 H16 3.2666 no . 1_554 C3 H17 3.1502 no . 1_554 C3 H19 3.5377 no . 3_665 C3 H20 3.3154 no . 3_665 C4 H6 3.2541 no . . C4 H6 2.8133 no . 4_554 C4 H9 3.4670 no . . C4 H16 3.1858 no . 1_554 C4 H17 2.9839 no . 1_554 C5 H3 3.2680 no . . C5 H4 3.4143 no . 4_555 C5 H6 2.7494 no . 4_554 C5 H9 3.3767 no . 4_555 C5 H10 3.3924 no . . C6 H3 3.2742 no . . C6 H4 3.2543 no . . C6 H4 3.0056 no . 4_555 C6 H5 3.0284 no . 4_555 C6 H9 3.0651 no . 4_555 C6 H10 3.4919 no . 4_555 C6 H11 3.4242 no . . C7 H3 3.4877 no . . C7 H9 2.8919 no . . C7 H12 2.9009 no . . C7 H13 2.9925 no . 3_765 C7 H17 3.2901 no . 1_554 C7 H20 3.1104 no . 3_665 C7 H21 3.2593 no . 1_654 C8 H3 3.5236 no . . C8 H10 3.2407 no . . C8 H11 3.2489 no . . C8 H13 3.5529 no . 3_765 C8 H21 3.5688 no . 1_654 C9 H4 3.4896 no . . C9 H6 2.8033 no . 4_554 C9 H11 3.2411 no . . C9 H11 3.4620 no . 4_554 C9 H12 3.2366 no . . C9 H21 3.4046 no . 1_654 C10 H5 3.3797 no . . C10 H6 2.9370 no . 4_554 C10 H11 3.2194 no . 4_554 C10 H12 3.2474 no . . C11 H6 3.4194 no . . C11 H9 3.2402 no . . C11 H9 3.5885 no . 4_555 C11 H10 3.4527 no . 4_555 C12 H9 3.2371 no . . C12 H10 3.2474 no . . C13 H14 3.5036 no . 3_665 C13 H16 3.5952 no . . C13 H17 3.0532 no . . C14 H16 3.1728 no . . C14 H17 3.5641 no . . C14 H19 2.6053 no . . C15 H13 3.2102 no . . C15 H17 3.2053 no . . C15 H19 2.6472 no . . C15 H22 2.6960 no . . C16 H3 3.0882 no . 1_556 C16 H4 3.2312 no . 1_556 C16 H13 3.5965 no . . C16 H14 3.1686 no . . C16 H22 2.6730 no . . C17 H3 3.0764 no . 1_556 C17 H4 3.1235 no . 1_556 C17 H13 3.0565 no . . C17 H14 3.5630 no . . C18 H12 3.1272 no . 1_455 C18 H14 2.6478 no . . C18 H16 2.6730 no . . C18 H20 3.2483 no . . C18 H21 3.2462 no . . C19 H3 3.0666 no . 3_665 C19 H12 2.9383 no . 1_455 C19 H14 2.5955 no . . C19 H22 3.2189 no . . C20 H3 2.9836 no . 3_665 C20 H12 2.9230 no . 1_455 C20 H21 3.1402 no . . C21 H12 3.1557 no . 1_455 C21 H20 3.1397 no . . C22 H12 3.1582 no . 1_455 C22 H16 2.6677 no . . C22 H19 3.2214 no . . H3 H4 2.6210 no . . H3 H16 2.8525 no . 1_554 H3 H17 2.7807 no . 1_554 H3 H19 2.7938 no . 3_665 H3 H20 2.6185 no . 3_665 H4 H5 2.5756 no . . H4 H5 3.3317 no . 4_554 H4 H6 2.5187 no . 4_554 H4 H9 3.3386 no . . H4 H16 2.6847 no . 1_554 H4 H17 2.4190 no . 1_554 H5 H6 2.5586 no . . H5 H6 2.3817 no . 4_554 H5 H9 3.0671 no . 4_555 H5 H10 3.2210 no . . H5 H17 3.3313 no . 4_554 H6 H9 2.4062 no . 4_555 H6 H10 2.6927 no . 4_555 H6 H11 3.2691 no . . H9 H10 2.5731 no . . H9 H10 3.2808 no . 4_554 H9 H11 3.1285 no . 4_554 H9 H17 3.4208 no . 1_554 H9 H21 2.9710 no . 1_654 H10 H11 2.5849 no . . H10 H11 2.6176 no . 4_554 H10 H21 3.3205 no . 4_654 H11 H12 2.5817 no . . H12 H19 3.3784 no . 1_655 H12 H20 3.3649 no . 1_655 H12 H20 3.5597 no . 3_665 H13 H14 2.2715 no . . H13 H14 3.2944 no . 3_665 H13 H19 3.1701 no . 3_665 H14 H14 3.5227 no . 3_665 H14 H19 2.0235 no . . H16 H17 2.2862 no . . H16 H22 2.1065 no . . H19 H20 2.3175 no . . H20 H20 3.0960 no . 3_565 H21 H22 2.2975 no . . # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.477 0.250 0.056 283 58 2 0.523 0.750 0.046 283 57 _platon_squeeze_details ; ; #============================================================================== data___Zn_Fcdc_dpndi _database_code_depnum_ccdc_archive 'CCDC 852945' #TrackingRef 'FcNDI.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H20 Fe N4 O8 Zn' _chemical_formula_moiety 'C36 H20 Fe N4 O8 Zn' _chemical_formula_weight 757.80 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 8.940(5) _cell_length_b 12.349(6) _cell_length_c 15.288(8) _cell_angle_alpha 78.383(18) _cell_angle_beta 87.636(18) _cell_angle_gamma 87.59(2) _cell_volume 1650.9(15) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3979 _cell_measurement_theta_min 3.08 _cell_measurement_theta_max 27.42 _cell_measurement_temperature 223 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.524 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 768.00 _exptl_absorpt_coefficient_mu 1.225 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.631 _exptl_absorpt_correction_T_max 0.783 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 223 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 12959 _diffrn_reflns_av_R_equivalents 0.0718 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_max 0.949 _diffrn_measured_fraction_theta_full 0.949 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7192 _reflns_number_gt 3822 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0731 _refine_ls_wR_factor_ref 0.1885 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7192 _refine_ls_number_parameters 451 _refine_ls_goodness_of_fit_ref 0.936 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.570 _refine_diff_density_min -0.760 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.3463 0.8444 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zn Zn 0.2839 1.4301 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.31269(7) 0.39787(6) 0.48966(4) 0.0235(2) Uani 1.0 2 d . . . Fe1 Fe 0.17062(10) 0.78668(7) 0.63816(6) 0.0268(3) Uani 1.0 2 d . . . O1 O -0.1227(5) 0.6937(4) 0.4920(3) 0.0305(11) Uani 1.0 2 d . . . O2 O -0.2479(5) 0.7581(4) 0.5998(3) 0.0370(11) Uani 1.0 2 d . . . O3 O 0.2618(5) 0.5065(4) 0.5694(3) 0.0307(11) Uani 1.0 2 d . . . O4 O 0.4865(5) 0.5775(4) 0.5777(3) 0.0358(11) Uani 1.0 2 d . . . O5 O 0.2260(5) 0.7690(4) 0.0965(3) 0.0329(11) Uani 1.0 2 d . . . O6 O -0.2267(5) 0.6349(4) 0.2088(3) 0.0470(15) Uani 1.0 2 d . . . O7 O -0.1313(5) 1.1006(4) -0.2720(3) 0.0351(12) Uani 1.0 2 d . . . O8 O -0.5868(5) 0.9838(4) -0.1505(3) 0.0343(11) Uani 1.0 2 d . . . N1 N 0.2144(6) 0.5056(4) 0.3748(3) 0.0265(12) Uani 1.0 2 d . . . N2 N 0.0000(6) 0.7033(4) 0.1552(3) 0.0265(12) Uani 1.0 2 d . . . N3 N -0.3600(5) 1.0461(4) -0.2082(3) 0.0255(12) Uani 1.0 2 d . . . N4 N -0.5739(6) 1.2741(4) -0.4120(3) 0.0266(12) Uani 1.0 2 d . . . C1 C -0.1330(7) 0.7558(5) 0.5494(4) 0.0254(14) Uani 1.0 2 d . . . C2 C 0.3482(7) 0.5713(5) 0.5967(4) 0.0274(14) Uani 1.0 2 d . . . C3 C -0.0056(7) 0.8271(5) 0.5538(4) 0.0261(14) Uani 1.0 2 d . . . C4 C 0.1311(7) 0.8324(5) 0.5036(4) 0.0308(15) Uani 1.0 2 d . . . C5 C 0.2209(8) 0.9112(6) 0.5310(5) 0.0344(16) Uani 1.0 2 d . . . C6 C 0.1385(8) 0.9556(6) 0.5994(5) 0.0385(17) Uani 1.0 2 d . . . C7 C -0.0009(8) 0.9043(5) 0.6138(5) 0.0343(16) Uani 1.0 2 d . . . C8 C 0.2884(7) 0.6360(5) 0.6632(4) 0.0242(13) Uani 1.0 2 d . . . C9 C 0.3677(7) 0.7190(5) 0.6933(4) 0.0319(15) Uani 1.0 2 d . . . C10 C 0.2750(9) 0.7606(6) 0.7573(5) 0.0450(19) Uani 1.0 2 d . . . C11 C 0.1374(9) 0.7046(6) 0.7658(5) 0.0403(18) Uani 1.0 2 d . . . C12 C 0.1459(7) 0.6288(6) 0.7068(4) 0.0304(15) Uani 1.0 2 d . . . C13 C 0.2514(7) 0.4939(5) 0.2909(4) 0.0291(15) Uani 1.0 2 d . . . C14 C 0.1822(7) 0.5562(6) 0.2171(4) 0.0317(16) Uani 1.0 2 d . . . C15 C 0.0725(7) 0.6357(5) 0.2310(4) 0.0271(14) Uani 1.0 2 d . . . C16 C 0.0357(7) 0.6475(5) 0.3159(4) 0.0286(15) Uani 1.0 2 d . . . C17 C 0.1069(6) 0.5797(5) 0.3869(4) 0.0233(13) Uani 1.0 2 d . . . C18 C 0.0904(7) 0.7677(5) 0.0889(4) 0.0254(14) Uani 1.0 2 d . . . C19 C 0.0139(6) 0.8354(5) 0.0097(4) 0.0203(13) Uani 1.0 2 d . . . C20 C 0.0976(6) 0.8978(5) -0.0590(4) 0.0228(13) Uani 1.0 2 d . . . C21 C 0.0250(7) 0.9635(5) -0.1318(4) 0.0262(14) Uani 1.0 2 d . . . C22 C -0.1270(7) 0.9682(5) -0.1349(4) 0.0215(13) Uani 1.0 2 d . . . C23 C -0.2017(7) 1.0440(5) -0.2109(4) 0.0236(13) Uani 1.0 2 d . . . C24 C -0.2309(7) 0.7728(5) 0.0758(4) 0.0237(14) Uani 1.0 2 d . . . C25 C -0.4504(7) 0.9792(5) -0.1437(4) 0.0236(13) Uani 1.0 2 d . . . C26 C -0.3754(7) 0.9072(5) -0.0691(4) 0.0214(13) Uani 1.0 2 d . . . C27 C -0.4576(7) 0.8435(5) -0.0015(4) 0.0339(16) Uani 1.0 2 d . . . C28 C -0.3845(7) 0.7745(6) 0.0703(4) 0.0307(15) Uani 1.0 2 d . . . C29 C -0.1428(7) 0.8376(5) 0.0068(4) 0.0219(13) Uani 1.0 2 d . . . C30 C -0.2167(7) 0.9060(5) -0.0660(4) 0.0262(14) Uani 1.0 2 d . . . C31 C -0.1603(7) 0.6974(5) 0.1522(4) 0.0256(14) Uani 1.0 2 d . . . C32 C -0.4323(7) 1.1241(5) -0.2795(4) 0.0251(14) Uani 1.0 2 d . . . C33 C -0.4198(7) 1.2342(6) -0.2847(4) 0.0326(16) Uani 1.0 2 d . . . C34 C -0.4936(7) 1.3071(5) -0.3523(4) 0.0309(15) Uani 1.0 2 d . . . C35 C -0.5797(8) 1.1660(5) -0.4086(5) 0.0364(17) Uani 1.0 2 d . . . C36 C -0.5105(7) 1.0857(6) -0.3438(4) 0.0338(16) Uani 1.0 2 d . . . H4 H 0.1597 0.7885 0.4576 0.0370 Uiso 1.0 2 calc R . . H5 H 0.3227 0.9318 0.5073 0.0413 Uiso 1.0 2 calc R . . H6 H 0.1734 1.0120 0.6309 0.0462 Uiso 1.0 2 calc R . . H7 H -0.0812 0.9183 0.6570 0.0412 Uiso 1.0 2 calc R . . H9 H 0.4697 0.7433 0.6729 0.0383 Uiso 1.0 2 calc R . . H10 H 0.3010 0.8182 0.7902 0.0540 Uiso 1.0 2 calc R . . H11 H 0.0511 0.7160 0.8060 0.0484 Uiso 1.0 2 calc R . . H12 H 0.0662 0.5787 0.6985 0.0364 Uiso 1.0 2 calc R . . H13 H 0.3269 0.4415 0.2821 0.0349 Uiso 1.0 2 calc R . . H14 H 0.2084 0.5455 0.1592 0.0380 Uiso 1.0 2 calc R . . H16 H -0.0372 0.7009 0.3265 0.0344 Uiso 1.0 2 calc R . . H17 H 0.0783 0.5864 0.4454 0.0279 Uiso 1.0 2 calc R . . H20 H 0.2027 0.8962 -0.0569 0.0274 Uiso 1.0 2 calc R . . H21 H 0.0821 1.0048 -0.1790 0.0314 Uiso 1.0 2 calc R . . H27 H -0.5627 0.8458 -0.0030 0.0406 Uiso 1.0 2 calc R . . H28 H -0.4415 0.7291 0.1151 0.0368 Uiso 1.0 2 calc R . . H33 H -0.3629 1.2608 -0.2436 0.0391 Uiso 1.0 2 calc R . . H34 H -0.4856 1.3835 -0.3556 0.0370 Uiso 1.0 2 calc R . . H35 H -0.6335 1.1422 -0.4524 0.0437 Uiso 1.0 2 calc R . . H36 H -0.5162 1.0097 -0.3434 0.0406 Uiso 1.0 2 calc R . . 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 Zn1 0.0183(4) 0.0265(4) 0.0221(4) 0.0026(3) -0.0051(3) 0.0038(3) Fe1 0.0211(5) 0.0267(5) 0.0317(6) 0.0013(4) -0.0052(4) -0.0033(4) O1 0.028(3) 0.032(3) 0.032(3) -0.001(2) -0.0138(19) -0.005(2) O2 0.021(3) 0.045(3) 0.043(3) 0.001(3) -0.003(2) -0.004(3) O3 0.031(3) 0.035(3) 0.026(3) 0.004(2) -0.0124(19) -0.007(2) O4 0.018(3) 0.038(3) 0.043(3) 0.007(2) 0.0042(19) 0.010(3) O5 0.017(3) 0.041(3) 0.032(3) -0.002(2) -0.0077(18) 0.013(2) O6 0.025(3) 0.056(4) 0.041(3) -0.007(3) -0.002(2) 0.038(3) O7 0.025(3) 0.043(3) 0.029(3) 0.001(3) 0.0019(19) 0.011(3) O8 0.017(3) 0.040(3) 0.039(3) -0.001(2) -0.0102(19) 0.011(3) N1 0.025(3) 0.027(3) 0.026(3) -0.001(3) -0.006(3) 0.000(3) N2 0.022(3) 0.027(3) 0.025(3) 0.005(3) -0.005(2) 0.008(3) N3 0.014(3) 0.028(3) 0.027(3) 0.000(3) -0.006(2) 0.011(3) N4 0.026(3) 0.021(3) 0.028(3) -0.002(3) -0.010(3) 0.009(3) C1 0.025(4) 0.022(4) 0.025(4) 0.005(3) -0.011(3) 0.006(3) C2 0.031(4) 0.024(4) 0.023(4) 0.010(3) -0.007(3) 0.003(3) C3 0.021(4) 0.024(4) 0.033(4) 0.001(3) -0.011(3) -0.005(3) C4 0.029(4) 0.027(4) 0.033(4) 0.002(3) -0.004(3) 0.001(3) C5 0.028(4) 0.031(4) 0.043(4) -0.005(3) -0.002(3) -0.003(3) C6 0.038(5) 0.024(4) 0.053(5) -0.000(3) -0.008(4) -0.005(4) C7 0.028(4) 0.030(4) 0.044(4) 0.010(3) -0.001(3) -0.009(3) C8 0.023(4) 0.021(3) 0.025(4) 0.005(3) -0.009(3) 0.003(3) C9 0.021(4) 0.033(4) 0.040(4) 0.005(3) -0.015(3) -0.002(3) C10 0.045(5) 0.049(5) 0.043(5) 0.012(4) -0.021(4) -0.013(4) C11 0.046(5) 0.043(5) 0.030(4) 0.006(4) 0.002(4) -0.004(4) C12 0.027(4) 0.038(4) 0.025(4) -0.001(3) 0.001(3) -0.005(3) C13 0.024(4) 0.026(4) 0.037(4) 0.010(3) -0.006(3) -0.006(3) C14 0.030(4) 0.041(4) 0.019(4) 0.013(3) -0.001(3) 0.001(3) C15 0.022(4) 0.026(4) 0.026(4) 0.003(3) -0.004(3) 0.010(3) C16 0.017(3) 0.030(4) 0.033(4) 0.009(3) 0.003(3) 0.007(3) C17 0.017(3) 0.031(4) 0.021(3) 0.009(3) -0.000(3) -0.006(3) C18 0.021(3) 0.025(4) 0.026(4) 0.001(3) -0.005(3) 0.006(3) C19 0.007(3) 0.030(4) 0.022(3) 0.005(3) -0.005(3) -0.001(3) C20 0.011(3) 0.027(4) 0.027(4) -0.001(3) -0.006(3) 0.004(3) C21 0.026(4) 0.027(4) 0.018(3) -0.004(3) -0.000(3) 0.012(3) C22 0.016(3) 0.022(3) 0.024(3) 0.004(3) -0.007(3) 0.002(3) C23 0.024(4) 0.025(4) 0.020(3) -0.001(3) -0.009(3) -0.001(3) C24 0.022(3) 0.031(4) 0.014(3) 0.000(3) -0.003(3) 0.006(3) C25 0.019(3) 0.023(4) 0.027(4) 0.000(3) -0.008(3) 0.001(3) C26 0.019(3) 0.021(3) 0.021(3) 0.005(3) -0.003(3) 0.003(3) C27 0.021(4) 0.034(4) 0.038(4) 0.002(3) -0.003(3) 0.010(3) C28 0.019(4) 0.036(4) 0.031(4) -0.001(3) -0.003(3) 0.008(3) C29 0.017(3) 0.023(3) 0.022(3) -0.000(3) -0.006(3) 0.004(3) C30 0.023(4) 0.030(4) 0.022(4) -0.001(3) -0.003(3) 0.005(3) C31 0.017(3) 0.036(4) 0.017(3) 0.006(3) -0.003(3) 0.010(3) C32 0.028(4) 0.025(4) 0.017(3) -0.003(3) -0.004(3) 0.011(3) C33 0.025(4) 0.033(4) 0.039(4) -0.004(3) -0.016(3) -0.001(3) C34 0.034(4) 0.019(4) 0.037(4) -0.003(3) -0.014(3) 0.003(3) C35 0.042(5) 0.028(4) 0.038(4) -0.001(4) -0.023(4) 0.001(3) C36 0.036(4) 0.026(4) 0.035(4) 0.003(3) -0.019(3) 0.008(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Zn1 O1 2.058(5) yes . 2_566 Zn1 O3 2.014(5) yes . . Zn1 O4 2.036(5) yes . 2_666 Zn1 N1 2.172(5) yes . . Zn1 N4 2.167(5) yes . 1_646 Fe1 C3 2.058(6) yes . . Fe1 C4 2.061(7) yes . . Fe1 C5 2.058(6) yes . . Fe1 C6 2.061(7) yes . . Fe1 C7 2.059(7) yes . . Fe1 C8 2.073(6) yes . . Fe1 C9 2.057(7) yes . . Fe1 C10 2.042(8) yes . . Fe1 C11 2.026(7) yes . . Fe1 C12 2.036(6) yes . . O1 C1 1.275(8) yes . . O2 C1 1.262(8) yes . . O3 C2 1.275(8) yes . . O4 C2 1.260(8) yes . . O5 C18 1.224(8) yes . . O6 C31 1.193(7) yes . . O7 C23 1.219(7) yes . . O8 C25 1.227(7) yes . . N1 C13 1.346(8) yes . . N1 C17 1.332(8) yes . . N2 C15 1.445(7) yes . . N2 C18 1.405(7) yes . . N2 C31 1.442(8) yes . . N3 C23 1.414(8) yes . . N3 C25 1.404(7) yes . . N3 C32 1.454(7) yes . . N4 C34 1.319(9) yes . . N4 C35 1.329(8) yes . . C1 C3 1.481(9) yes . . C2 C8 1.484(9) yes . . C3 C4 1.413(9) yes . . C3 C7 1.451(10) yes . . C4 C5 1.423(10) yes . . C5 C6 1.439(10) yes . . C6 C7 1.410(10) yes . . C8 C9 1.430(10) yes . . C8 C12 1.411(9) yes . . C9 C10 1.417(10) yes . . C10 C11 1.425(11) yes . . C11 C12 1.422(10) yes . . C13 C14 1.383(8) yes . . C14 C15 1.399(9) yes . . C15 C16 1.361(9) yes . . C16 C17 1.389(8) yes . . C18 C19 1.498(8) yes . . C19 C20 1.384(7) yes . . C19 C29 1.402(8) yes . . C20 C21 1.404(8) yes . . C21 C22 1.360(9) yes . . C22 C23 1.498(8) yes . . C22 C30 1.414(8) yes . . C24 C28 1.378(9) yes . . C24 C29 1.420(8) yes . . C24 C31 1.484(8) yes . . C25 C26 1.465(8) yes . . C26 C27 1.373(8) yes . . C26 C30 1.421(8) yes . . C27 C28 1.412(8) yes . . C29 C30 1.423(8) yes . . C32 C33 1.355(9) yes . . C32 C36 1.397(10) yes . . C33 C34 1.395(9) yes . . C35 C36 1.398(9) yes . . C4 H4 0.990 no . . C5 H5 0.990 no . . C6 H6 0.990 no . . C7 H7 0.990 no . . C9 H9 0.990 no . . C10 H10 0.990 no . . C11 H11 0.990 no . . C12 H12 0.990 no . . C13 H13 0.940 no . . C14 H14 0.940 no . . C16 H16 0.940 no . . C17 H17 0.940 no . . C20 H20 0.940 no . . C21 H21 0.940 no . . C27 H27 0.940 no . . C28 H28 0.940 no . . C33 H33 0.940 no . . C34 H34 0.940 no . . C35 H35 0.940 no . . C36 H36 0.940 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 Zn1 O3 100.68(18) yes 2_566 . . O1 Zn1 O4 145.31(19) yes 2_566 . 2_666 O1 Zn1 N1 89.59(18) yes 2_566 . . O1 Zn1 N4 90.45(18) yes 2_566 . 1_646 O3 Zn1 O4 113.94(19) yes . . 2_666 O3 Zn1 N1 92.51(18) yes . . . O3 Zn1 N4 97.08(18) yes . . 1_646 O4 Zn1 N1 86.79(18) yes 2_666 . . O4 Zn1 N4 87.63(18) yes 2_666 . 1_646 N1 Zn1 N4 170.2(2) yes . . 1_646 C3 Fe1 C4 40.1(3) yes . . . C3 Fe1 C5 67.8(3) yes . . . C3 Fe1 C6 68.3(3) yes . . . C3 Fe1 C7 41.3(3) yes . . . C3 Fe1 C8 125.8(3) yes . . . C3 Fe1 C9 162.4(3) yes . . . C3 Fe1 C10 156.0(3) yes . . . C3 Fe1 C11 121.0(3) yes . . . C3 Fe1 C12 108.0(3) yes . . . C4 Fe1 C5 40.4(3) yes . . . C4 Fe1 C6 68.5(3) yes . . . C4 Fe1 C7 68.4(3) yes . . . C4 Fe1 C8 109.6(3) yes . . . C4 Fe1 C9 126.0(3) yes . . . C4 Fe1 C10 161.7(3) yes . . . C4 Fe1 C11 156.6(3) yes . . . C4 Fe1 C12 122.0(3) yes . . . C5 Fe1 C6 40.9(3) yes . . . C5 Fe1 C7 68.0(3) yes . . . C5 Fe1 C8 122.8(3) yes . . . C5 Fe1 C9 108.5(3) yes . . . C5 Fe1 C10 124.2(3) yes . . . C5 Fe1 C11 160.6(3) yes . . . C5 Fe1 C12 157.3(3) yes . . . C6 Fe1 C7 40.0(3) yes . . . C6 Fe1 C8 157.3(3) yes . . . C6 Fe1 C9 121.0(3) yes . . . C6 Fe1 C10 106.2(3) yes . . . C6 Fe1 C11 123.0(3) yes . . . C6 Fe1 C12 160.4(3) yes . . . C7 Fe1 C8 162.1(3) yes . . . C7 Fe1 C9 155.0(3) yes . . . C7 Fe1 C10 119.5(3) yes . . . C7 Fe1 C11 106.3(3) yes . . . C7 Fe1 C12 124.6(3) yes . . . C8 Fe1 C9 40.5(3) yes . . . C8 Fe1 C10 68.1(3) yes . . . C8 Fe1 C11 68.1(3) yes . . . C8 Fe1 C12 40.2(3) yes . . . C9 Fe1 C10 40.4(3) yes . . . C9 Fe1 C11 68.4(3) yes . . . C9 Fe1 C12 68.3(3) yes . . . C10 Fe1 C11 41.0(3) yes . . . C10 Fe1 C12 68.9(3) yes . . . C11 Fe1 C12 41.0(3) yes . . . Zn1 O1 C1 106.3(4) yes 2_566 . . Zn1 O3 C2 128.5(4) yes . . . Zn1 O4 C2 163.3(4) yes 2_666 . . Zn1 N1 C13 121.4(4) yes . . . Zn1 N1 C17 119.8(4) yes . . . C13 N1 C17 118.6(5) yes . . . C15 N2 C18 118.1(5) yes . . . C15 N2 C31 117.2(5) yes . . . C18 N2 C31 124.7(5) yes . . . C23 N3 C25 125.4(5) yes . . . C23 N3 C32 116.1(5) yes . . . C25 N3 C32 118.5(5) yes . . . Zn1 N4 C34 118.7(4) yes 1_464 . . Zn1 N4 C35 123.5(5) yes 1_464 . . C34 N4 C35 117.8(5) yes . . . O1 C1 O2 121.7(6) yes . . . O1 C1 C3 117.5(6) yes . . . O2 C1 C3 120.8(6) yes . . . O3 C2 O4 124.5(6) yes . . . O3 C2 C8 118.8(6) yes . . . O4 C2 C8 116.3(6) yes . . . Fe1 C3 C1 125.3(4) yes . . . Fe1 C3 C4 70.1(4) yes . . . Fe1 C3 C7 69.4(4) yes . . . C1 C3 C4 127.6(6) yes . . . C1 C3 C7 124.4(6) yes . . . C4 C3 C7 107.9(6) yes . . . Fe1 C4 C3 69.8(4) yes . . . Fe1 C4 C5 69.6(4) yes . . . C3 C4 C5 108.1(6) yes . . . Fe1 C5 C4 69.9(4) yes . . . Fe1 C5 C6 69.7(4) yes . . . C4 C5 C6 108.2(6) yes . . . Fe1 C6 C5 69.4(4) yes . . . Fe1 C6 C7 69.9(4) yes . . . C5 C6 C7 107.8(7) yes . . . Fe1 C7 C3 69.3(4) yes . . . Fe1 C7 C6 70.1(4) yes . . . C3 C7 C6 107.9(6) yes . . . Fe1 C8 C2 127.4(4) yes . . . Fe1 C8 C9 69.1(4) yes . . . Fe1 C8 C12 68.5(4) yes . . . C2 C8 C9 124.9(6) yes . . . C2 C8 C12 127.2(6) yes . . . C9 C8 C12 107.9(6) yes . . . Fe1 C9 C8 70.4(4) yes . . . Fe1 C9 C10 69.2(4) yes . . . C8 C9 C10 108.2(6) yes . . . Fe1 C10 C9 70.3(4) yes . . . Fe1 C10 C11 68.9(4) yes . . . C9 C10 C11 107.6(7) yes . . . Fe1 C11 C10 70.1(4) yes . . . Fe1 C11 C12 69.9(4) yes . . . C10 C11 C12 108.2(6) yes . . . Fe1 C12 C8 71.3(4) yes . . . Fe1 C12 C11 69.1(4) yes . . . C8 C12 C11 108.1(6) yes . . . N1 C13 C14 122.4(6) yes . . . C13 C14 C15 118.2(6) yes . . . N2 C15 C14 119.5(6) yes . . . N2 C15 C16 121.3(6) yes . . . C14 C15 C16 119.2(6) yes . . . C15 C16 C17 119.3(6) yes . . . N1 C17 C16 122.3(6) yes . . . O5 C18 N2 120.9(5) yes . . . O5 C18 C19 121.7(5) yes . . . N2 C18 C19 117.4(5) yes . . . C18 C19 C20 120.0(5) yes . . . C18 C19 C29 119.7(5) yes . . . C20 C19 C29 120.3(5) yes . . . C19 C20 C21 119.7(5) yes . . . C20 C21 C22 120.8(5) yes . . . C21 C22 C23 119.5(5) yes . . . C21 C22 C30 121.4(5) yes . . . C23 C22 C30 119.1(5) yes . . . O7 C23 N3 121.3(5) yes . . . O7 C23 C22 122.5(6) yes . . . N3 C23 C22 116.2(5) yes . . . C28 C24 C29 120.2(5) yes . . . C28 C24 C31 118.5(5) yes . . . C29 C24 C31 121.2(5) yes . . . O8 C25 N3 120.0(5) yes . . . O8 C25 C26 122.6(5) yes . . . N3 C25 C26 117.5(5) yes . . . C25 C26 C27 120.5(6) yes . . . C25 C26 C30 119.4(5) yes . . . C27 C26 C30 120.1(5) yes . . . C26 C27 C28 120.2(6) yes . . . C24 C28 C27 121.0(6) yes . . . C19 C29 C24 121.4(5) yes . . . C19 C29 C30 120.0(5) yes . . . C24 C29 C30 118.6(5) yes . . . C22 C30 C26 122.3(5) yes . . . C22 C30 C29 117.8(5) yes . . . C26 C30 C29 119.9(5) yes . . . O6 C31 N2 120.0(5) yes . . . O6 C31 C24 124.7(6) yes . . . N2 C31 C24 115.3(5) yes . . . N3 C32 C33 119.6(6) yes . . . N3 C32 C36 120.2(6) yes . . . C33 C32 C36 120.2(6) yes . . . C32 C33 C34 118.4(6) yes . . . N4 C34 C33 123.3(6) yes . . . N4 C35 C36 123.8(7) yes . . . C32 C36 C35 116.5(6) yes . . . Fe1 C4 H4 125.940 no . . . C3 C4 H4 125.937 no . . . C5 C4 H4 125.929 no . . . Fe1 C5 H5 125.874 no . . . C4 C5 H5 125.876 no . . . C6 C5 H5 125.876 no . . . Fe1 C6 H6 126.096 no . . . C5 C6 H6 126.092 no . . . C7 C6 H6 126.095 no . . . Fe1 C7 H7 126.064 no . . . C3 C7 H7 126.062 no . . . C6 C7 H7 126.064 no . . . Fe1 C9 H9 125.916 no . . . C8 C9 H9 125.917 no . . . C10 C9 H9 125.922 no . . . Fe1 C10 H10 126.193 no . . . C9 C10 H10 126.194 no . . . C11 C10 H10 126.195 no . . . Fe1 C11 H11 125.913 no . . . C10 C11 H11 125.914 no . . . C12 C11 H11 125.917 no . . . Fe1 C12 H12 125.938 no . . . C8 C12 H12 125.943 no . . . C11 C12 H12 125.943 no . . . N1 C13 H13 118.825 no . . . C14 C13 H13 118.819 no . . . C13 C14 H14 120.881 no . . . C15 C14 H14 120.874 no . . . C15 C16 H16 120.365 no . . . C17 C16 H16 120.355 no . . . N1 C17 H17 118.855 no . . . C16 C17 H17 118.843 no . . . C19 C20 H20 120.148 no . . . C21 C20 H20 120.158 no . . . C20 C21 H21 119.624 no . . . C22 C21 H21 119.617 no . . . C26 C27 H27 119.922 no . . . C28 C27 H27 119.918 no . . . C24 C28 H28 119.501 no . . . C27 C28 H28 119.514 no . . . C32 C33 H33 120.818 no . . . C34 C33 H33 120.827 no . . . N4 C34 H34 118.364 no . . . C33 C34 H34 118.349 no . . . N4 C35 H35 118.095 no . . . C36 C35 H35 118.100 no . . . C32 C36 H36 121.741 no . . . C35 C36 H36 121.759 no . . . 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 _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 Zn1 O3 C2 166.6(3) no 2_566 . . . O3 Zn1 O1 C1 171.0(3) no . . 2_566 2_566 O4 Zn1 O1 C1 -5.3(4) no 2_666 . 2_566 2_566 O1 Zn1 N1 C13 -99.7(4) no 2_566 . . . O1 Zn1 N1 C17 75.3(4) no 2_566 . . . N1 Zn1 O1 C1 78.5(3) no . . 2_566 2_566 O1 Zn1 N4 C34 -136.2(4) no 2_566 . 1_646 1_646 O1 Zn1 N4 C35 44.4(4) no 2_566 . 1_646 1_646 N4 Zn1 O1 C1 -91.7(3) no 1_646 . 2_566 2_566 O4 Zn1 O3 C2 -15.8(4) no 2_666 . . . O3 Zn1 N1 C13 159.7(4) no . . . . O3 Zn1 N1 C17 -25.4(4) no . . . . N1 Zn1 O3 C2 -103.4(4) no . . . . O3 Zn1 N4 C34 -35.3(4) no . . 1_646 1_646 O3 Zn1 N4 C35 145.2(4) no . . 1_646 1_646 N4 Zn1 O3 C2 74.8(4) no 1_646 . . . O4 Zn1 N1 C13 45.8(4) no 2_666 . . . O4 Zn1 N1 C17 -139.2(4) no 2_666 . . . O4 Zn1 N4 C34 78.5(4) no 2_666 . 1_646 1_646 O4 Zn1 N4 C35 -101.0(4) no 2_666 . 1_646 1_646 C3 Fe1 C4 C3 -0.0(3) no . . . . C3 Fe1 C4 C5 119.3(5) no . . . . C4 Fe1 C3 C1 122.6(7) no . . . . C4 Fe1 C3 C4 -0.0(3) no . . . . C4 Fe1 C3 C7 -119.1(5) no . . . . C3 Fe1 C5 C4 -37.3(3) no . . . . C3 Fe1 C5 C6 82.0(3) no . . . . C5 Fe1 C3 C1 160.2(6) no . . . . C5 Fe1 C3 C4 37.6(3) no . . . . C5 Fe1 C3 C7 -81.5(3) no . . . . C3 Fe1 C6 C5 -80.7(3) no . . . . C3 Fe1 C6 C7 38.4(3) no . . . . C6 Fe1 C3 C1 -155.5(6) no . . . . C6 Fe1 C3 C4 81.9(3) no . . . . C6 Fe1 C3 C7 -37.2(3) no . . . . C3 Fe1 C7 C3 0.0(3) no . . . . C3 Fe1 C7 C6 -119.1(5) no . . . . C7 Fe1 C3 C1 -118.3(6) no . . . . C7 Fe1 C3 C4 119.1(4) no . . . . C7 Fe1 C3 C7 0.0(3) no . . . . C3 Fe1 C8 C2 46.3(6) no . . . . C3 Fe1 C8 C9 164.9(3) no . . . . C3 Fe1 C8 C12 -74.8(4) no . . . . C8 Fe1 C3 C1 44.9(6) no . . . . C8 Fe1 C3 C4 -77.7(3) no . . . . C8 Fe1 C3 C7 163.2(2) no . . . . C3 Fe1 C10 C9 168.0(5) no . . . . C3 Fe1 C10 C11 49.1(8) no . . . . C10 Fe1 C3 C1 -74.5(9) no . . . . C10 Fe1 C3 C4 162.9(6) no . . . . C10 Fe1 C3 C7 43.8(8) no . . . . C3 Fe1 C11 C10 -159.0(3) no . . . . C3 Fe1 C11 C12 82.0(4) no . . . . C11 Fe1 C3 C1 -39.1(6) no . . . . C11 Fe1 C3 C4 -161.7(3) no . . . . C11 Fe1 C3 C7 79.2(4) no . . . . C3 Fe1 C12 C8 124.6(3) no . . . . C3 Fe1 C12 C11 -116.7(3) no . . . . C12 Fe1 C3 C1 4.0(6) no . . . . C12 Fe1 C3 C4 -118.6(3) no . . . . C12 Fe1 C3 C7 122.3(3) no . . . . C4 Fe1 C5 C4 0.0(3) no . . . . C4 Fe1 C5 C6 119.4(5) no . . . . C5 Fe1 C4 C3 -119.3(5) no . . . . C5 Fe1 C4 C5 0.0(3) no . . . . C4 Fe1 C6 C5 -37.4(3) no . . . . C4 Fe1 C6 C7 81.6(3) no . . . . C6 Fe1 C4 C3 -81.5(3) no . . . . C6 Fe1 C4 C5 37.8(3) no . . . . C4 Fe1 C7 C3 37.3(3) no . . . . C4 Fe1 C7 C6 -81.8(3) no . . . . C7 Fe1 C4 C3 -38.3(3) no . . . . C7 Fe1 C4 C5 81.0(3) no . . . . C4 Fe1 C8 C2 4.4(5) no . . . . C4 Fe1 C8 C9 123.0(3) no . . . . C4 Fe1 C8 C12 -116.8(3) no . . . . C8 Fe1 C4 C3 122.7(3) no . . . . C8 Fe1 C4 C5 -118.0(3) no . . . . C4 Fe1 C9 C8 -77.8(4) no . . . . C4 Fe1 C9 C10 162.9(3) no . . . . C9 Fe1 C4 C3 165.1(3) no . . . . C9 Fe1 C4 C5 -75.6(4) no . . . . C4 Fe1 C11 C10 170.4(6) no . . . . C4 Fe1 C11 C12 51.3(8) no . . . . C11 Fe1 C4 C3 42.7(8) no . . . . C11 Fe1 C4 C5 162.1(6) no . . . . C4 Fe1 C12 C8 82.7(4) no . . . . C4 Fe1 C12 C11 -158.6(3) no . . . . C12 Fe1 C4 C3 79.9(4) no . . . . C12 Fe1 C4 C5 -160.8(3) no . . . . C5 Fe1 C6 C5 0.0(3) no . . . . C5 Fe1 C6 C7 119.1(5) no . . . . C6 Fe1 C5 C4 -119.4(5) no . . . . C6 Fe1 C5 C6 0.0(3) no . . . . C5 Fe1 C7 C3 81.0(3) no . . . . C5 Fe1 C7 C6 -38.1(3) no . . . . C7 Fe1 C5 C4 -82.1(3) no . . . . C7 Fe1 C5 C6 37.3(3) no . . . . C5 Fe1 C8 C2 -38.6(6) no . . . . C5 Fe1 C8 C9 80.0(4) no . . . . C5 Fe1 C8 C12 -159.7(3) no . . . . C8 Fe1 C5 C4 81.9(4) no . . . . C8 Fe1 C5 C6 -158.7(3) no . . . . C5 Fe1 C9 C8 -119.2(3) no . . . . C5 Fe1 C9 C10 121.5(3) no . . . . C9 Fe1 C5 C4 124.3(3) no . . . . C9 Fe1 C5 C6 -116.3(3) no . . . . C5 Fe1 C10 C9 -78.1(4) no . . . . C5 Fe1 C10 C11 163.0(3) no . . . . C10 Fe1 C5 C4 166.4(3) no . . . . C10 Fe1 C5 C6 -74.3(4) no . . . . C5 Fe1 C12 C8 49.1(8) no . . . . C5 Fe1 C12 C11 167.8(6) no . . . . C12 Fe1 C5 C4 46.5(8) no . . . . C12 Fe1 C5 C6 165.8(6) no . . . . C6 Fe1 C7 C3 119.1(5) no . . . . C6 Fe1 C7 C6 0.0(4) no . . . . C7 Fe1 C6 C5 -119.1(6) no . . . . C7 Fe1 C6 C7 0.0(3) no . . . . C6 Fe1 C8 C2 -76.6(9) no . . . . C6 Fe1 C8 C9 42.0(8) no . . . . C6 Fe1 C8 C12 162.3(6) no . . . . C8 Fe1 C6 C5 52.2(8) no . . . . C8 Fe1 C6 C7 171.2(6) no . . . . C6 Fe1 C9 C8 -162.5(3) no . . . . C6 Fe1 C9 C10 78.2(4) no . . . . C9 Fe1 C6 C5 82.6(4) no . . . . C9 Fe1 C6 C7 -158.3(3) no . . . . C6 Fe1 C10 C9 -119.1(3) no . . . . C6 Fe1 C10 C11 122.0(3) no . . . . C10 Fe1 C6 C5 124.1(3) no . . . . C10 Fe1 C6 C7 -116.9(3) no . . . . C6 Fe1 C11 C10 -76.1(4) no . . . . C6 Fe1 C11 C12 164.9(3) no . . . . C11 Fe1 C6 C5 165.6(3) no . . . . C11 Fe1 C6 C7 -75.3(4) no . . . . C7 Fe1 C9 C8 163.2(5) no . . . . C7 Fe1 C9 C10 43.9(7) no . . . . C9 Fe1 C7 C3 167.8(5) no . . . . C9 Fe1 C7 C6 48.7(7) no . . . . C7 Fe1 C10 C9 -160.3(3) no . . . . C7 Fe1 C10 C11 80.8(4) no . . . . C10 Fe1 C7 C3 -161.1(3) no . . . . C10 Fe1 C7 C6 79.8(4) no . . . . C7 Fe1 C11 C10 -116.5(3) no . . . . C7 Fe1 C11 C12 124.4(3) no . . . . C11 Fe1 C7 C3 -118.6(3) no . . . . C11 Fe1 C7 C6 122.3(3) no . . . . C7 Fe1 C12 C8 167.2(3) no . . . . C7 Fe1 C12 C11 -74.1(4) no . . . . C12 Fe1 C7 C3 -77.6(4) no . . . . C12 Fe1 C7 C6 163.4(3) no . . . . C8 Fe1 C9 C8 -0.0(3) no . . . . C8 Fe1 C9 C10 -119.3(4) no . . . . C9 Fe1 C8 C2 -118.6(6) no . . . . C9 Fe1 C8 C9 0.0(3) no . . . . C9 Fe1 C8 C12 120.3(5) no . . . . C8 Fe1 C10 C9 37.6(3) no . . . . C8 Fe1 C10 C11 -81.2(3) no . . . . C10 Fe1 C8 C2 -156.1(6) no . . . . C10 Fe1 C8 C9 -37.6(3) no . . . . C10 Fe1 C8 C12 82.7(3) no . . . . C8 Fe1 C11 C10 81.5(3) no . . . . C8 Fe1 C11 C12 -37.6(3) no . . . . C11 Fe1 C8 C2 159.5(6) no . . . . C11 Fe1 C8 C9 -81.9(3) no . . . . C11 Fe1 C8 C12 38.3(3) no . . . . C8 Fe1 C12 C8 0.0(3) no . . . . C8 Fe1 C12 C11 118.7(5) no . . . . C12 Fe1 C8 C2 121.1(7) no . . . . C12 Fe1 C8 C9 -120.3(5) no . . . . C12 Fe1 C8 C12 0.0(3) no . . . . C9 Fe1 C10 C9 0.0(3) no . . . . C9 Fe1 C10 C11 -118.9(5) no . . . . C10 Fe1 C9 C8 119.3(5) no . . . . C10 Fe1 C9 C10 0.0(4) no . . . . C9 Fe1 C11 C10 37.7(3) no . . . . C9 Fe1 C11 C12 -81.4(4) no . . . . C11 Fe1 C9 C8 81.1(3) no . . . . C11 Fe1 C9 C10 -38.2(3) no . . . . C9 Fe1 C12 C8 -37.1(3) no . . . . C9 Fe1 C12 C11 81.6(3) no . . . . C12 Fe1 C9 C8 36.8(3) no . . . . C12 Fe1 C9 C10 -82.5(3) no . . . . C10 Fe1 C11 C10 0.0(4) no . . . . C10 Fe1 C11 C12 -119.0(6) no . . . . C11 Fe1 C10 C9 118.9(6) no . . . . C11 Fe1 C10 C11 0.0(3) no . . . . C10 Fe1 C12 C8 -80.7(4) no . . . . C10 Fe1 C12 C11 38.0(3) no . . . . C12 Fe1 C10 C9 80.9(4) no . . . . C12 Fe1 C10 C11 -37.9(3) no . . . . C11 Fe1 C12 C8 -118.7(5) no . . . . C11 Fe1 C12 C11 0.0(4) no . . . . C12 Fe1 C11 C10 119.0(5) no . . . . C12 Fe1 C11 C12 0.0(3) no . . . . Zn1 O1 C1 O2 -4.1(6) no 2_566 . . . Zn1 O1 C1 C3 177.0(3) no 2_566 . . . Zn1 O3 C2 O4 -0.5(8) no . . . . Zn1 O3 C2 C8 -173.6(3) no . . . . Zn1 N1 C13 C14 175.2(4) no . . . . Zn1 N1 C17 C16 -177.2(4) no . . . . C13 N1 C17 C16 -2.1(9) no . . . . C17 N1 C13 C14 0.2(9) no . . . . C15 N2 C18 O5 -2.3(9) no . . . . C15 N2 C18 C19 178.7(5) no . . . . C18 N2 C15 C14 -57.9(8) no . . . . C18 N2 C15 C16 122.3(6) no . . . . C15 N2 C31 O6 -3.2(9) no . . . . C15 N2 C31 C24 176.8(5) no . . . . C31 N2 C15 C14 120.5(6) no . . . . C31 N2 C15 C16 -59.3(8) no . . . . C18 N2 C31 O6 175.0(6) no . . . . C18 N2 C31 C24 -5.0(9) no . . . . C31 N2 C18 O5 179.5(6) no . . . . C31 N2 C18 C19 0.4(9) no . . . . C23 N3 C25 O8 -176.2(6) no . . . . C23 N3 C25 C26 4.9(9) no . . . . C25 N3 C23 O7 175.9(6) no . . . . C25 N3 C23 C22 -3.8(9) no . . . . C23 N3 C32 C33 -66.1(7) no . . . . C23 N3 C32 C36 112.1(6) no . . . . C32 N3 C23 O7 -3.5(9) no . . . . C32 N3 C23 C22 176.8(5) no . . . . C25 N3 C32 C33 114.4(6) no . . . . C25 N3 C32 C36 -67.4(7) no . . . . C32 N3 C25 O8 3.2(9) no . . . . C32 N3 C25 C26 -175.7(5) no . . . . Zn1 N4 C34 C33 178.1(4) no 1_464 . . . Zn1 N4 C35 C36 -178.0(4) no 1_464 . . . C34 N4 C35 C36 2.5(9) no . . . . C35 N4 C34 C33 -2.4(9) no . . . . O1 C1 C3 Fe1 -93.6(6) no . . . . O1 C1 C3 C4 -2.5(8) no . . . . O1 C1 C3 C7 178.5(5) no . . . . O2 C1 C3 Fe1 87.5(7) no . . . . O2 C1 C3 C4 178.6(5) no . . . . O2 C1 C3 C7 -0.4(8) no . . . . O3 C2 C8 Fe1 -84.7(7) no . . . . O3 C2 C8 C9 -173.9(5) no . . . . O3 C2 C8 C12 5.3(8) no . . . . O4 C2 C8 Fe1 101.6(6) no . . . . O4 C2 C8 C9 12.4(8) no . . . . O4 C2 C8 C12 -168.4(5) no . . . . Fe1 C3 C4 Fe1 0.00(3) no . . . . Fe1 C3 C4 C5 -59.3(4) no . . . . Fe1 C3 C7 Fe1 0.00(3) no . . . . Fe1 C3 C7 C6 59.7(4) no . . . . C1 C3 C4 Fe1 -119.8(6) no . . . . C1 C3 C4 C5 -179.1(5) no . . . . C1 C3 C7 Fe1 119.4(6) no . . . . C1 C3 C7 C6 179.1(5) no . . . . C4 C3 C7 Fe1 -59.7(4) no . . . . C4 C3 C7 C6 -0.0(6) no . . . . C7 C3 C4 Fe1 59.3(4) no . . . . C7 C3 C4 C5 -0.0(6) no . . . . Fe1 C4 C5 Fe1 0.00(3) no . . . . Fe1 C4 C5 C6 -59.4(4) no . . . . C3 C4 C5 Fe1 59.4(4) no . . . . C3 C4 C5 C6 0.0(6) no . . . . Fe1 C5 C6 Fe1 0.00(3) no . . . . Fe1 C5 C6 C7 -59.6(4) no . . . . C4 C5 C6 Fe1 59.5(5) no . . . . C4 C5 C6 C7 -0.0(7) no . . . . Fe1 C6 C7 Fe1 0.00(3) no . . . . Fe1 C6 C7 C3 -59.2(4) no . . . . C5 C6 C7 Fe1 59.3(5) no . . . . C5 C6 C7 C3 0.0(7) no . . . . Fe1 C8 C9 Fe1 -0.00(4) no . . . . Fe1 C8 C9 C10 59.1(4) no . . . . Fe1 C8 C12 Fe1 0.00(3) no . . . . Fe1 C8 C12 C11 -59.6(4) no . . . . C2 C8 C9 Fe1 121.7(6) no . . . . C2 C8 C9 C10 -179.1(5) no . . . . C2 C8 C12 Fe1 -121.3(6) no . . . . C2 C8 C12 C11 179.1(5) no . . . . C9 C8 C12 Fe1 58.0(4) no . . . . C9 C8 C12 C11 -1.6(6) no . . . . C12 C8 C9 Fe1 -57.6(4) no . . . . C12 C8 C9 C10 1.5(6) no . . . . Fe1 C9 C10 Fe1 0.00(3) no . . . . Fe1 C9 C10 C11 59.0(4) no . . . . C8 C9 C10 Fe1 -59.8(4) no . . . . C8 C9 C10 C11 -0.8(7) no . . . . Fe1 C10 C11 Fe1 0.00(3) no . . . . Fe1 C10 C11 C12 59.8(4) no . . . . C9 C10 C11 Fe1 -59.9(5) no . . . . C9 C10 C11 C12 -0.1(7) no . . . . Fe1 C11 C12 Fe1 0.00(3) no . . . . Fe1 C11 C12 C8 61.0(4) no . . . . C10 C11 C12 Fe1 -59.9(5) no . . . . C10 C11 C12 C8 1.1(7) no . . . . N1 C13 C14 C15 1.4(9) no . . . . C13 C14 C15 N2 179.0(5) no . . . . C13 C14 C15 C16 -1.2(9) no . . . . N2 C15 C16 C17 179.2(5) no . . . . C14 C15 C16 C17 -0.6(9) no . . . . C15 C16 C17 N1 2.3(9) no . . . . O5 C18 C19 C20 2.9(9) no . . . . O5 C18 C19 C29 -175.3(6) no . . . . N2 C18 C19 C20 -178.1(5) no . . . . N2 C18 C19 C29 3.7(9) no . . . . C18 C19 C20 C21 -178.2(5) no . . . . C18 C19 C29 C24 -2.9(9) no . . . . C18 C19 C29 C30 176.8(5) no . . . . C20 C19 C29 C24 178.9(5) no . . . . C20 C19 C29 C30 -1.3(9) no . . . . C29 C19 C20 C21 -0.0(9) no . . . . C19 C20 C21 C22 1.2(9) no . . . . C20 C21 C22 C23 176.6(5) no . . . . C20 C21 C22 C30 -1.1(9) no . . . . C21 C22 C23 O7 1.7(10) no . . . . C21 C22 C23 N3 -178.6(5) no . . . . C21 C22 C30 C26 -178.1(6) no . . . . C21 C22 C30 C29 -0.3(9) no . . . . C23 C22 C30 C26 4.2(9) no . . . . C23 C22 C30 C29 -177.9(5) no . . . . C30 C22 C23 O7 179.4(6) no . . . . C30 C22 C23 N3 -0.9(8) no . . . . C28 C24 C29 C19 -178.5(6) no . . . . C28 C24 C29 C30 1.8(9) no . . . . C29 C24 C28 C27 -2.6(10) no . . . . C28 C24 C31 O6 2.3(10) no . . . . C28 C24 C31 N2 -177.7(6) no . . . . C31 C24 C28 C27 -179.1(6) no . . . . C29 C24 C31 O6 -174.2(6) no . . . . C29 C24 C31 N2 5.8(9) no . . . . C31 C24 C29 C19 -2.1(9) no . . . . C31 C24 C29 C30 178.2(5) no . . . . O8 C25 C26 C27 -1.9(9) no . . . . O8 C25 C26 C30 179.8(6) no . . . . N3 C25 C26 C27 176.9(5) no . . . . N3 C25 C26 C30 -1.4(8) no . . . . C25 C26 C27 C28 -179.8(5) no . . . . C25 C26 C30 C22 -3.1(9) no . . . . C25 C26 C30 C29 179.1(5) no . . . . C27 C26 C30 C22 178.6(6) no . . . . C27 C26 C30 C29 0.8(9) no . . . . C30 C26 C27 C28 -1.5(10) no . . . . C26 C27 C28 C24 2.5(10) no . . . . C19 C29 C30 C22 1.5(9) no . . . . C19 C29 C30 C26 179.4(5) no . . . . C24 C29 C30 C22 -178.8(5) no . . . . C24 C29 C30 C26 -0.9(9) no . . . . N3 C32 C33 C34 -178.3(5) no . . . . N3 C32 C36 C35 178.5(5) no . . . . C33 C32 C36 C35 -3.4(9) no . . . . C36 C32 C33 C34 3.5(9) no . . . . C32 C33 C34 N4 -0.5(9) no . . . . N4 C35 C36 C32 0.4(9) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Zn1 O2 2.672(5) no . 2_566 Zn1 O4 3.288(5) no . . O1 C4 2.932(8) no . . O1 C16 3.133(8) no . . O1 C17 3.029(8) no . . O1 C17 3.509(7) no . 2_566 O1 C35 3.272(8) no . 2_475 O2 O4 3.398(7) no . 1_455 O2 N1 3.204(7) no . 2_566 O2 N4 3.441(7) no . 2_475 O2 C7 2.950(9) no . . O2 C13 3.223(7) no . 2_566 O2 C35 3.308(8) no . 2_475 O3 O6 3.496(6) no . 2_566 O3 C12 2.954(8) no . . O3 C16 3.529(7) no . 2_566 O3 C17 3.118(7) no . . O3 C17 3.503(8) no . 2_566 O3 C34 3.295(8) no . 1_646 O4 O4 3.333(7) no . 2_666 O4 C9 2.871(9) no . . O4 C13 3.132(8) no . 2_666 O4 C34 3.295(8) no . 1_646 O4 C34 3.452(8) no . 2_575 O5 O7 3.457(7) no . 2_575 O5 N3 3.396(7) no . 2_575 O5 C14 2.921(7) no . . O5 C15 2.723(7) no . . O5 C20 2.837(7) no . . O5 C22 3.484(8) no . 2_575 O5 C23 3.161(8) no . 2_575 O5 C27 3.226(8) no . 1_655 O5 C28 3.490(8) no . 1_655 O5 C33 3.412(8) no . 2_575 O6 C8 3.572(7) no . 2_566 O6 C12 3.313(8) no . 2_566 O6 C15 2.710(8) no . . O6 C16 2.943(8) no . . O6 C18 3.583(8) no . . O6 C28 2.831(7) no . . O6 C34 3.408(8) no . 2_475 O7 N2 3.548(7) no . 2_575 O7 C4 3.470(8) no . 2_575 O7 C7 3.404(9) no . 1_554 O7 C15 3.503(8) no . 2_575 O7 C16 3.193(8) no . 2_575 O7 C18 3.549(8) no . 2_575 O7 C21 2.828(7) no . . O7 C25 3.598(7) no . . O7 C32 2.699(8) no . . O7 C33 2.995(8) no . . O8 C20 3.220(7) no . 1_455 O8 C21 3.486(8) no . 1_455 O8 C23 3.597(8) no . . O8 C27 2.826(7) no . . O8 C27 3.499(9) no . 2_475 O8 C28 3.443(9) no . 2_475 O8 C32 2.721(7) no . . O8 C36 3.032(7) no . . N1 C1 3.303(8) no . 2_566 N1 C15 2.767(8) no . . N1 C34 3.435(9) no . 2_575 N2 C29 2.840(7) no . . N3 C30 2.809(7) no . . N4 C1 3.502(9) no . 2_475 N4 C32 2.764(7) no . . C1 C35 3.402(9) no . 2_475 C2 C34 3.455(9) no . 1_646 C3 C6 3.396(9) no . 2_576 C4 C7 3.558(9) no . 2_576 C5 C7 3.451(9) no . 2_576 C13 C16 2.718(9) no . . C14 C17 2.723(9) no . . C14 C18 3.037(8) no . . C14 C31 3.537(9) no . . C16 C18 3.513(8) no . . C16 C31 3.061(8) no . . C18 C22 3.503(9) no . 2_575 C18 C23 3.460(10) no . 2_575 C18 C24 2.885(9) no . . C19 C21 3.393(9) no . 2_575 C19 C22 2.785(8) no . . C19 C22 3.578(9) no . 2_575 C19 C31 2.920(8) no . . C20 C29 3.559(9) no . 2_575 C20 C30 2.814(8) no . . C20 C30 3.592(9) no . 2_575 C21 C29 2.787(8) no . . C22 C25 2.896(9) no . . C23 C26 2.904(8) no . . C23 C33 3.054(9) no . . C23 C36 3.456(9) no . . C24 C26 2.812(8) no . . C25 C27 3.472(10) no . 2_475 C25 C33 3.453(8) no . . C25 C36 3.135(8) no . . C27 C29 2.820(9) no . . C28 C30 2.796(8) no . . C33 C35 2.704(10) no . . C34 C36 2.721(10) no . . Zn1 H13 3.1086 no . . Zn1 H17 3.0564 no . . Zn1 H34 3.0059 no . 1_646 Zn1 H34 3.4271 no . 2_575 Zn1 H35 3.1245 no . 1_646 O1 H4 2.8132 no . . O1 H16 2.5985 no . . O1 H17 2.3591 no . . O1 H17 3.4089 no . 2_566 O1 H35 2.9096 no . 2_475 O2 H7 2.8192 no . . O2 H9 2.7172 no . 1_455 O2 H13 2.8434 no . 2_566 O2 H35 2.5859 no . 2_475 O3 H12 2.8351 no . . O3 H16 3.4130 no . 2_566 O3 H17 2.5735 no . . O3 H17 3.3269 no . 2_566 O3 H34 2.8190 no . 1_646 O4 H9 2.7378 no . . O4 H13 2.7384 no . 2_666 O4 H34 2.4149 no . 1_646 O4 H34 3.3322 no . 2_575 O5 H14 2.7423 no . . O5 H20 2.5577 no . . O5 H27 2.4731 no . 1_655 O5 H28 3.0083 no . 1_655 O5 H33 2.5593 no . 2_575 O6 H12 3.0609 no . 2_566 O6 H16 2.7805 no . . O6 H28 2.5418 no . . O6 H34 3.3274 no . 2_475 O7 H4 2.9080 no . 2_575 O7 H6 3.2995 no . 1_554 O7 H7 2.7024 no . 1_554 O7 H16 2.8908 no . 2_575 O7 H21 2.5332 no . . O7 H33 2.8845 no . . O8 H10 2.6472 no . 1_454 O8 H20 2.4666 no . 1_455 O8 H21 3.0025 no . 1_455 O8 H27 2.5489 no . . O8 H36 2.9476 no . . N1 H12 3.0907 no . 2_566 N1 H14 3.2348 no . . N1 H16 3.2225 no . . N1 H33 3.4463 no . 2_575 N1 H34 2.8115 no . 2_575 N2 H14 2.6321 no . . N2 H16 2.6204 no . . N3 H33 2.5962 no . . N3 H36 2.6631 no . . N4 H33 3.2269 no . . N4 H36 3.2480 no . . C1 H4 2.9216 no . . C1 H6 3.5735 no . 2_576 C1 H7 2.9018 no . . C1 H12 3.3383 no . . C1 H17 3.3505 no . . C1 H35 2.7250 no . 2_475 C2 H4 3.4894 no . . C2 H9 2.8887 no . . C2 H12 2.9148 no . . C2 H13 3.4909 no . 2_666 C2 H17 3.3842 no . . C2 H34 2.6906 no . 1_646 C3 H5 3.2506 no . . C3 H6 3.2720 no . . C3 H6 3.4666 no . 2_576 C3 H12 3.4540 no . . C4 H6 3.2738 no . . C4 H7 3.2699 no . . C4 H7 3.5556 no . 2_576 C4 H17 3.3887 no . . C5 H7 3.2605 no . . C5 H7 3.4491 no . 2_576 C5 H9 3.4857 no . . C5 H35 3.2442 no . 1_656 C5 H36 3.4983 no . 1_656 C6 H4 3.2749 no . . C6 H10 3.4123 no . . C6 H21 3.5721 no . 1_556 C6 H35 3.1019 no . 1_656 C6 H36 3.3719 no . 1_656 C7 H4 3.2738 no . . C7 H5 3.2566 no . . C7 H11 3.3946 no . . C8 H4 3.5323 no . . C8 H10 3.2625 no . . C8 H11 3.2487 no . . C9 H5 3.4862 no . . C9 H11 3.2497 no . . C9 H12 3.2544 no . . C9 H13 3.2946 no . 2_666 C10 H6 3.4181 no . . C10 H12 3.2618 no . . C10 H20 3.5998 no . 1_556 C11 H7 3.4078 no . . C11 H9 3.2506 no . . C12 H9 3.2521 no . . C12 H10 3.2624 no . . C13 H12 3.0017 no . 2_566 C13 H17 3.1497 no . . C13 H33 3.1630 no . 2_575 C13 H34 2.9498 no . 2_575 C14 H12 2.9304 no . 2_566 C14 H16 3.2361 no . . C14 H33 2.9337 no . 2_575 C15 H12 2.9542 no . 2_566 C15 H13 3.2353 no . . C15 H17 3.2139 no . . C15 H33 2.9722 no . 2_575 C16 H4 3.2922 no . . C16 H12 3.0266 no . 2_566 C16 H14 3.2336 no . . C16 H33 3.2514 no . 2_575 C17 H4 3.0515 no . . C17 H12 3.0623 no . 2_566 C17 H13 3.1476 no . . C17 H17 3.3681 no . 2_566 C17 H33 3.4839 no . 2_575 C17 H34 3.4362 no . 2_575 C18 H14 2.9080 no . . C18 H20 2.6494 no . . C18 H27 3.4453 no . 1_655 C18 H33 3.4244 no . 2_575 C19 H21 3.2554 no . . C20 H10 3.1628 no . 1_554 C20 H11 3.3894 no . 1_554 C20 H27 3.1934 no . 1_655 C21 H7 3.5578 no . 1_554 C21 H10 3.3132 no . 1_554 C21 H11 3.3751 no . 1_554 C22 H7 3.3662 no . 1_554 C22 H20 3.2464 no . . C23 H7 2.9310 no . 1_554 C23 H21 2.6095 no . . C23 H33 2.9489 no . . C24 H27 3.2699 no . . C25 H10 3.3590 no . 1_454 C25 H20 3.4372 no . 1_455 C25 H27 2.6238 no . . C25 H27 3.4219 no . 2_475 C25 H36 3.0789 no . . C26 H27 3.4624 no . 2_475 C26 H28 3.2552 no . . C27 H20 3.1928 no . 1_455 C28 H33 3.3811 no . 2_475 C29 H20 3.2660 no . . C29 H20 3.5377 no . 2_575 C29 H28 3.2729 no . . C30 H20 3.3777 no . 2_575 C30 H21 3.2639 no . . C30 H27 3.2717 no . . C31 H16 2.9339 no . . C31 H28 2.5957 no . . C32 H28 3.5085 no . 2_475 C32 H34 3.2027 no . . C32 H35 3.2244 no . . C33 H4 3.4952 no . 2_575 C33 H28 2.9363 no . 2_475 C33 H36 3.2408 no . . C34 H28 3.5894 no . 2_475 C34 H35 3.1109 no . . C35 H5 3.5472 no . 1_454 C35 H5 3.0376 no . 2_575 C35 H6 2.9387 no . 1_454 C35 H34 3.1141 no . . C36 H5 2.9918 no . 2_575 C36 H6 3.0678 no . 1_454 C36 H33 3.2412 no . . H4 H5 2.5840 no . . H4 H16 3.1012 no . . H4 H17 2.6730 no . . H5 H6 2.6022 no . . H5 H7 3.5552 no . 2_576 H5 H9 3.3465 no . . H5 H35 2.8348 no . 1_656 H5 H35 3.0271 no . 2_575 H5 H36 3.0790 no . 1_656 H5 H36 2.9677 no . 2_575 H6 H7 2.5764 no . . H6 H10 3.2570 no . . H6 H21 2.9706 no . 1_556 H6 H35 2.5332 no . 1_656 H6 H36 2.8162 no . 1_656 H7 H11 3.2407 no . . H7 H21 3.3266 no . 1_556 H9 H10 2.5825 no . . H9 H13 2.8485 no . 2_666 H9 H36 3.2557 no . 1_656 H10 H11 2.5906 no . . H10 H20 2.7981 no . 1_556 H10 H21 3.0565 no . 1_556 H10 H27 3.5192 no . 1_656 H10 H36 3.2467 no . 1_656 H11 H12 2.5842 no . . H12 H13 3.5299 no . 2_566 H12 H14 3.4127 no . 2_566 H12 H16 3.5709 no . 2_566 H12 H17 3.5966 no . 2_566 H13 H14 2.3191 no . . H13 H34 3.0529 no . 2_575 H14 H33 3.3112 no . 2_575 H16 H17 2.3174 no . . H17 H17 2.8153 no . 2_566 H20 H21 2.3407 no . . H20 H27 2.3011 no . 1_655 H27 H28 2.3439 no . . H28 H33 2.5943 no . 2_475 H33 H34 2.3232 no . . H35 H36 2.3355 no . . # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.031 0.500 0.000 254 62 _platon_squeeze_details ; ; #============================================================================== data___Zn_Fcdc_dpb _database_code_depnum_ccdc_archive 'CCDC 852946' #TrackingRef 'FcPhe.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H20 Fe N2 O4 Zn' _chemical_formula_moiety 'C28 H20 Fe N2 O4 Zn' _chemical_formula_weight 569.70 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.072(6) _cell_length_b 21.526(12) _cell_length_c 14.375(9) _cell_angle_alpha 90.0000 _cell_angle_beta 99.212(12) _cell_angle_gamma 90.0000 _cell_volume 2771(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6318 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 223 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.010 _exptl_crystal_size_mid 0.010 _exptl_crystal_size_min 0.010 _exptl_crystal_density_diffrn 1.365 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1160.00 _exptl_absorpt_coefficient_mu 1.422 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.402 _exptl_absorpt_correction_T_max 0.752 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 223 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 20495 _diffrn_reflns_av_R_equivalents 0.0997 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.967 _diffrn_measured_fraction_theta_full 0.967 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6166 _reflns_number_gt 3789 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0792 _refine_ls_wR_factor_ref 0.2253 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6166 _refine_ls_number_parameters 325 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1172P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.750 _refine_diff_density_min -1.000 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zn Zn 0.2839 1.4301 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.3463 0.8444 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.81863(6) 0.44509(3) 1.04358(4) 0.0316(2) Uani 1.0 4 d . . . Fe1 Fe 0.30057(9) 0.29746(3) 1.03174(6) 0.0363(3) Uani 1.0 4 d . . . O1 O 0.6364(4) 0.41001(17) 1.0922(3) 0.0384(9) Uani 1.0 4 d . . . O2 O 0.7298(5) 0.32184(19) 1.0461(4) 0.0578(12) Uani 1.0 4 d . . . O3 O 0.2163(4) 0.46214(16) 0.9424(3) 0.0383(9) Uani 1.0 4 d . . . O4 O 0.0047(4) 0.4282(2) 0.9848(3) 0.0466(10) Uani 1.0 4 d . . . N1 N 0.6893(5) 0.43935(19) 0.9045(3) 0.0318(10) Uani 1.0 4 d . . . N2 N -0.0500(5) 0.4356(2) 0.1814(4) 0.0365(10) Uani 1.0 4 d . . . C1 C 0.6313(6) 0.3506(3) 1.0801(4) 0.0361(12) Uani 1.0 4 d . . . C2 C 0.1261(6) 0.4188(3) 0.9569(4) 0.0309(11) Uani 1.0 4 d . . . C3 C 0.5033(6) 0.3174(3) 1.1116(4) 0.0361(12) Uani 1.0 4 d . . . C4 C 0.4776(7) 0.2512(3) 1.1088(5) 0.0462(15) Uani 1.0 4 d . . . C5 C 0.3419(8) 0.2413(3) 1.1484(5) 0.0511(16) Uani 1.0 4 d . . . C6 C 0.2870(7) 0.2998(3) 1.1723(5) 0.0482(15) Uani 1.0 4 d . . . C7 C 0.3842(7) 0.3465(3) 1.1515(4) 0.0405(13) Uani 1.0 4 d . . . C8 C 0.1694(6) 0.3533(3) 0.9377(4) 0.0333(11) Uani 1.0 4 d . . . C9 C 0.2955(7) 0.3335(3) 0.8992(4) 0.0409(13) Uani 1.0 4 d . . . C10 C 0.2928(8) 0.2667(3) 0.8978(5) 0.0538(17) Uani 1.0 4 d . . . C11 C 0.1621(8) 0.2471(3) 0.9316(6) 0.062(2) Uani 1.0 4 d . . . C12 C 0.0842(7) 0.3010(3) 0.9573(5) 0.0429(14) Uani 1.0 4 d . . . C13 C 0.7183(6) 0.3983(3) 0.8372(4) 0.0403(13) Uani 1.0 4 d . . . C14 C 0.6290(6) 0.3927(3) 0.7504(4) 0.0395(13) Uani 1.0 4 d . . . C15 C 0.5030(6) 0.4323(3) 0.7274(4) 0.0337(11) Uani 1.0 4 d . . . C16 C 0.4761(6) 0.4740(3) 0.7973(4) 0.0376(12) Uani 1.0 4 d . . . C17 C 0.5743(6) 0.4769(3) 0.8826(4) 0.0354(12) Uani 1.0 4 d . . . C18 C 0.4047(6) 0.4304(3) 0.6350(4) 0.0381(12) Uani 1.0 4 d . . . C19 C 0.4673(7) 0.4191(3) 0.5518(4) 0.0417(13) Uani 1.0 4 d . . . C20 C 0.3772(7) 0.4193(3) 0.4644(5) 0.0433(14) Uani 1.0 4 d . . . C21 C 0.2239(7) 0.4308(3) 0.4558(4) 0.0397(13) Uani 1.0 4 d . . . C22 C 0.1616(7) 0.4399(3) 0.5385(4) 0.0429(14) Uani 1.0 4 d . . . C23 C 0.2537(7) 0.4401(3) 0.6264(4) 0.0424(13) Uani 1.0 4 d . . . C24 C 0.1264(6) 0.4321(3) 0.3622(4) 0.0347(12) Uani 1.0 4 d . . . C25 C 0.1816(7) 0.4555(3) 0.2827(5) 0.0535(17) Uani 1.0 4 d . . . C26 C 0.0902(7) 0.4572(3) 0.1966(5) 0.0531(17) Uani 1.0 4 d . . . C27 C -0.1043(7) 0.4124(3) 0.2565(4) 0.0484(15) Uani 1.0 4 d . . . C28 C -0.0189(7) 0.4089(3) 0.3471(4) 0.0441(14) Uani 1.0 4 d . . . H1 H 0.5406 0.2191 1.0856 0.0554 Uiso 1.0 4 calc R . . H2 H 0.2943 0.2006 1.1559 0.0613 Uiso 1.0 4 calc R . . H3 H 0.1945 0.3066 1.1992 0.0579 Uiso 1.0 4 calc R . . H4 H 0.3723 0.3916 1.1612 0.0486 Uiso 1.0 4 calc R . . H5 H 0.3721 0.3605 0.8781 0.0491 Uiso 1.0 4 calc R . . H6 H 0.3670 0.2394 0.8748 0.0645 Uiso 1.0 4 calc R . . H7 H 0.1311 0.2034 0.9383 0.0744 Uiso 1.0 4 calc R . . H8 H -0.0096 0.3015 0.9843 0.0514 Uiso 1.0 4 calc R . . H9 H 0.8029 0.3726 0.8507 0.0483 Uiso 1.0 4 calc R . . H10 H 0.6514 0.3630 0.7068 0.0474 Uiso 1.0 4 calc R . . H11 H 0.3919 0.5001 0.7869 0.0451 Uiso 1.0 4 calc R . . H12 H 0.5575 0.5072 0.9267 0.0425 Uiso 1.0 4 calc R . . H13 H 0.5702 0.4115 0.5563 0.0500 Uiso 1.0 4 calc R . . H14 H 0.4198 0.4117 0.4101 0.0520 Uiso 1.0 4 calc R . . H15 H 0.0582 0.4460 0.5346 0.0515 Uiso 1.0 4 calc R . . H16 H 0.2111 0.4470 0.6809 0.0509 Uiso 1.0 4 calc R . . H17 H 0.2806 0.4697 0.2886 0.0641 Uiso 1.0 4 calc R . . H18 H 0.1284 0.4747 0.1454 0.0637 Uiso 1.0 4 calc R . . H19 H -0.2033 0.3979 0.2478 0.0581 Uiso 1.0 4 calc R . . H20 H -0.0595 0.3911 0.3971 0.0530 Uiso 1.0 4 calc R . . 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 Zn1 0.0317(4) 0.0277(4) 0.0341(4) 0.0002(3) 0.0016(3) 0.0004(3) Fe1 0.0354(5) 0.0253(4) 0.0480(6) -0.0010(3) 0.0055(4) 0.0028(4) O1 0.035(2) 0.039(2) 0.040(3) -0.0062(16) 0.0037(16) -0.0017(17) O2 0.044(3) 0.044(3) 0.087(4) 0.005(2) 0.017(3) -0.007(3) O3 0.043(2) 0.0273(18) 0.043(3) -0.0017(15) 0.0013(17) -0.0009(17) O4 0.030(2) 0.059(3) 0.052(3) 0.0116(17) 0.0100(18) -0.003(2) N1 0.035(3) 0.032(3) 0.028(3) 0.0018(17) 0.0029(18) 0.0006(18) N2 0.035(3) 0.035(3) 0.038(3) -0.0004(18) 0.003(2) 0.006(2) C1 0.037(3) 0.031(3) 0.037(3) 0.005(2) -0.002(3) 0.003(3) C2 0.036(3) 0.025(3) 0.027(3) 0.001(2) -0.008(2) 0.003(2) C3 0.031(3) 0.033(3) 0.042(4) 0.002(2) -0.001(3) 0.001(3) C4 0.042(4) 0.030(3) 0.063(4) -0.003(3) -0.001(3) 0.014(3) C5 0.056(4) 0.037(3) 0.058(4) -0.005(3) 0.002(3) 0.016(3) C6 0.039(3) 0.058(4) 0.048(4) -0.007(3) 0.006(3) 0.017(3) C7 0.043(3) 0.037(3) 0.040(4) -0.006(3) 0.002(3) -0.001(3) C8 0.037(3) 0.033(3) 0.028(3) -0.007(2) -0.002(2) -0.003(3) C9 0.044(3) 0.036(3) 0.044(4) 0.002(3) 0.011(3) -0.004(3) C10 0.052(4) 0.046(4) 0.062(5) 0.008(3) 0.004(3) -0.019(4) C11 0.062(5) 0.030(3) 0.085(5) -0.002(3) -0.015(4) -0.017(4) C12 0.040(3) 0.031(3) 0.052(4) -0.005(3) -0.010(3) 0.002(3) C13 0.037(3) 0.036(3) 0.043(4) 0.012(3) -0.005(3) -0.009(3) C14 0.036(3) 0.037(3) 0.046(4) 0.008(3) 0.007(3) -0.010(3) C15 0.034(3) 0.030(3) 0.035(3) -0.001(2) -0.001(3) -0.003(3) C16 0.034(3) 0.034(3) 0.043(4) 0.005(2) -0.002(3) 0.000(3) C17 0.039(3) 0.042(3) 0.023(3) 0.004(3) -0.002(2) 0.002(3) C18 0.040(3) 0.034(3) 0.038(3) -0.001(3) -0.002(3) -0.004(3) C19 0.039(3) 0.042(3) 0.041(4) 0.009(3) -0.003(3) -0.003(3) C20 0.040(3) 0.044(4) 0.044(4) -0.004(3) 0.002(3) -0.009(3) C21 0.039(3) 0.042(3) 0.037(4) -0.005(3) 0.002(3) 0.005(3) C22 0.042(3) 0.048(4) 0.036(4) 0.007(3) -0.002(3) 0.004(3) C23 0.042(3) 0.047(4) 0.038(4) 0.007(3) 0.006(3) 0.004(3) C24 0.037(3) 0.029(3) 0.035(3) 0.000(2) -0.003(3) -0.001(3) C25 0.043(4) 0.068(5) 0.043(4) -0.022(3) -0.013(3) 0.014(4) C26 0.045(4) 0.067(4) 0.044(4) -0.021(3) -0.005(3) 0.007(3) C27 0.035(3) 0.064(4) 0.043(4) -0.010(3) -0.004(3) 0.007(3) C28 0.039(3) 0.055(4) 0.035(3) -0.005(3) -0.002(3) 0.006(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Zn1 O1 2.040(4) yes . . Zn1 O3 2.037(4) yes . 3_667 Zn1 O4 2.038(5) yes . 1_655 Zn1 N1 2.154(4) yes . . Zn1 N2 2.152(5) yes . 1_656 Fe1 C3 2.051(5) yes . . Fe1 C4 2.056(6) yes . . Fe1 C5 2.053(7) yes . . Fe1 C6 2.044(7) yes . . Fe1 C7 2.058(6) yes . . Fe1 C8 2.043(5) yes . . Fe1 C9 2.051(6) yes . . Fe1 C10 2.027(7) yes . . Fe1 C11 2.061(7) yes . . Fe1 C12 2.081(6) yes . . O1 C1 1.290(7) yes . . O2 C1 1.249(8) yes . . O3 C2 1.280(7) yes . . O4 C2 1.247(7) yes . . N1 C13 1.367(7) yes . . N1 C17 1.317(7) yes . . N2 C26 1.340(8) yes . . N2 C27 1.352(8) yes . . C1 C3 1.494(8) yes . . C2 C8 1.502(8) yes . . C3 C4 1.442(8) yes . . C3 C7 1.445(9) yes . . C4 C5 1.453(10) yes . . C5 C6 1.417(9) yes . . C6 C7 1.400(9) yes . . C8 C9 1.415(9) yes . . C8 C12 1.419(8) yes . . C9 C10 1.438(9) yes . . C10 C11 1.416(11) yes . . C11 C12 1.437(9) yes . . C13 C14 1.380(8) yes . . C14 C15 1.420(8) yes . . C15 C16 1.398(8) yes . . C15 C18 1.477(8) yes . . C16 C17 1.397(7) yes . . C18 C19 1.424(9) yes . . C18 C23 1.371(8) yes . . C19 C20 1.385(8) yes . . C20 C21 1.399(8) yes . . C21 C22 1.410(9) yes . . C21 C24 1.488(8) yes . . C22 C23 1.398(8) yes . . C24 C25 1.411(9) yes . . C24 C28 1.394(8) yes . . C25 C26 1.375(8) yes . . C27 C28 1.406(8) yes . . C4 H1 0.990 no . . C5 H2 0.990 no . . C6 H3 0.990 no . . C7 H4 0.990 no . . C9 H5 0.990 no . . C10 H6 0.990 no . . C11 H7 0.990 no . . C12 H8 0.990 no . . C13 H9 0.940 no . . C14 H10 0.940 no . . C16 H11 0.940 no . . C17 H12 0.940 no . . C19 H13 0.940 no . . C20 H14 0.940 no . . C22 H15 0.940 no . . C23 H16 0.940 no . . C25 H17 0.940 no . . C26 H18 0.940 no . . C27 H19 0.940 no . . C28 H20 0.940 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 Zn1 O3 100.47(16) yes . . 3_667 O1 Zn1 O4 147.85(17) yes . . 1_655 O1 Zn1 N1 86.90(16) yes . . . O1 Zn1 N2 90.53(16) yes . . 1_656 O3 Zn1 O4 111.59(17) yes 3_667 . 1_655 O3 Zn1 N1 94.48(15) yes 3_667 . . O3 Zn1 N2 94.24(16) yes 3_667 . 1_656 O4 Zn1 N1 88.22(17) yes 1_655 . . O4 Zn1 N2 89.50(17) yes 1_655 . 1_656 N1 Zn1 N2 171.23(17) yes . . 1_656 C3 Fe1 C4 41.1(2) yes . . . C3 Fe1 C5 68.7(3) yes . . . C3 Fe1 C6 68.4(3) yes . . . C3 Fe1 C7 41.2(3) yes . . . C3 Fe1 C8 128.5(2) yes . . . C3 Fe1 C9 109.0(3) yes . . . C3 Fe1 C10 119.4(3) yes . . . C3 Fe1 C11 153.2(3) yes . . . C3 Fe1 C12 165.3(2) yes . . . C4 Fe1 C5 41.4(3) yes . . . C4 Fe1 C6 69.2(3) yes . . . C4 Fe1 C7 69.3(3) yes . . . C4 Fe1 C8 164.4(3) yes . . . C4 Fe1 C9 125.7(3) yes . . . C4 Fe1 C10 105.0(3) yes . . . C4 Fe1 C11 117.3(3) yes . . . C4 Fe1 C12 152.3(3) yes . . . C5 Fe1 C6 40.5(3) yes . . . C5 Fe1 C7 67.9(3) yes . . . C5 Fe1 C8 153.9(3) yes . . . C5 Fe1 C9 162.9(3) yes . . . C5 Fe1 C10 123.9(3) yes . . . C5 Fe1 C11 105.8(3) yes . . . C5 Fe1 C12 118.4(3) yes . . . C6 Fe1 C7 39.9(3) yes . . . C6 Fe1 C8 121.2(3) yes . . . C6 Fe1 C9 155.9(3) yes . . . C6 Fe1 C10 161.6(3) yes . . . C6 Fe1 C11 125.2(3) yes . . . C6 Fe1 C12 107.8(3) yes . . . C7 Fe1 C8 110.5(3) yes . . . C7 Fe1 C9 122.3(3) yes . . . C7 Fe1 C10 156.1(3) yes . . . C7 Fe1 C11 163.0(3) yes . . . C7 Fe1 C12 127.0(3) yes . . . C8 Fe1 C9 40.4(3) yes . . . C8 Fe1 C10 68.6(3) yes . . . C8 Fe1 C11 67.8(3) yes . . . C8 Fe1 C12 40.3(3) yes . . . C9 Fe1 C10 41.3(3) yes . . . C9 Fe1 C11 68.2(3) yes . . . C9 Fe1 C12 68.3(3) yes . . . C10 Fe1 C11 40.5(3) yes . . . C10 Fe1 C12 68.7(3) yes . . . C11 Fe1 C12 40.6(3) yes . . . Zn1 O1 C1 109.5(4) yes . . . Zn1 O3 C2 125.8(4) yes 3_667 . . Zn1 O4 C2 174.2(4) yes 1_455 . . Zn1 N1 C13 123.8(4) yes . . . Zn1 N1 C17 118.6(4) yes . . . C13 N1 C17 117.6(5) yes . . . Zn1 N2 C26 119.3(4) yes 1_454 . . Zn1 N2 C27 123.5(4) yes 1_454 . . C26 N2 C27 117.1(5) yes . . . O1 C1 O2 122.1(5) yes . . . O1 C1 C3 116.5(5) yes . . . O2 C1 C3 121.3(5) yes . . . O3 C2 O4 123.7(5) yes . . . O3 C2 C8 117.5(5) yes . . . O4 C2 C8 118.8(5) yes . . . Fe1 C3 C1 126.9(4) yes . . . Fe1 C3 C4 69.6(3) yes . . . Fe1 C3 C7 69.7(3) yes . . . C1 C3 C4 126.5(5) yes . . . C1 C3 C7 125.4(5) yes . . . C4 C3 C7 108.1(5) yes . . . Fe1 C4 C3 69.3(3) yes . . . Fe1 C4 C5 69.2(4) yes . . . C3 C4 C5 106.2(5) yes . . . Fe1 C5 C4 69.4(4) yes . . . Fe1 C5 C6 69.4(4) yes . . . C4 C5 C6 108.4(6) yes . . . Fe1 C6 C5 70.1(4) yes . . . Fe1 C6 C7 70.5(4) yes . . . C5 C6 C7 109.2(6) yes . . . Fe1 C7 C3 69.2(3) yes . . . Fe1 C7 C6 69.5(4) yes . . . C3 C7 C6 108.1(5) yes . . . Fe1 C8 C2 125.0(4) yes . . . Fe1 C8 C9 70.1(3) yes . . . Fe1 C8 C12 71.3(3) yes . . . C2 C8 C9 127.4(5) yes . . . C2 C8 C12 122.8(5) yes . . . C9 C8 C12 109.8(5) yes . . . Fe1 C9 C8 69.5(4) yes . . . Fe1 C9 C10 68.5(4) yes . . . C8 C9 C10 107.1(6) yes . . . Fe1 C10 C9 70.3(4) yes . . . Fe1 C10 C11 71.0(4) yes . . . C9 C10 C11 107.8(6) yes . . . Fe1 C11 C10 68.5(4) yes . . . Fe1 C11 C12 70.5(4) yes . . . C10 C11 C12 108.7(6) yes . . . Fe1 C12 C8 68.4(3) yes . . . Fe1 C12 C11 69.0(4) yes . . . C8 C12 C11 106.5(6) yes . . . N1 C13 C14 122.9(5) yes . . . C13 C14 C15 119.6(5) yes . . . C14 C15 C16 116.3(5) yes . . . C14 C15 C18 122.7(5) yes . . . C16 C15 C18 120.9(5) yes . . . C15 C16 C17 119.9(5) yes . . . N1 C17 C16 123.5(5) yes . . . C15 C18 C19 119.6(5) yes . . . C15 C18 C23 121.8(6) yes . . . C19 C18 C23 118.5(5) yes . . . C18 C19 C20 120.3(6) yes . . . C19 C20 C21 121.0(6) yes . . . C20 C21 C22 118.5(5) yes . . . C20 C21 C24 121.5(6) yes . . . C22 C21 C24 120.0(5) yes . . . C21 C22 C23 120.0(6) yes . . . C18 C23 C22 121.7(6) yes . . . C21 C24 C25 120.2(5) yes . . . C21 C24 C28 123.0(5) yes . . . C25 C24 C28 116.8(5) yes . . . C24 C25 C26 119.8(6) yes . . . N2 C26 C25 123.9(6) yes . . . N2 C27 C28 122.8(6) yes . . . C24 C28 C27 119.5(6) yes . . . Fe1 C4 H1 126.914 no . . . C3 C4 H1 126.911 no . . . C5 C4 H1 126.922 no . . . Fe1 C5 H2 125.769 no . . . C4 C5 H2 125.769 no . . . C6 C5 H2 125.766 no . . . Fe1 C6 H3 125.416 no . . . C5 C6 H3 125.409 no . . . C7 C6 H3 125.419 no . . . Fe1 C7 H4 125.950 no . . . C3 C7 H4 125.950 no . . . C6 C7 H4 125.949 no . . . Fe1 C9 H5 126.450 no . . . C8 C9 H5 126.455 no . . . C10 C9 H5 126.452 no . . . Fe1 C10 H6 126.058 no . . . C9 C10 H6 126.048 no . . . C11 C10 H6 126.065 no . . . Fe1 C11 H7 125.623 no . . . C10 C11 H7 125.608 no . . . C12 C11 H7 125.628 no . . . Fe1 C12 H8 126.764 no . . . C8 C12 H8 126.769 no . . . C11 C12 H8 126.761 no . . . N1 C13 H9 118.530 no . . . C14 C13 H9 118.542 no . . . C13 C14 H10 120.207 no . . . C15 C14 H10 120.218 no . . . C15 C16 H11 120.034 no . . . C17 C16 H11 120.028 no . . . N1 C17 H12 118.266 no . . . C16 C17 H12 118.271 no . . . C18 C19 H13 119.865 no . . . C20 C19 H13 119.868 no . . . C19 C20 H14 119.502 no . . . C21 C20 H14 119.500 no . . . C21 C22 H15 120.006 no . . . C23 C22 H15 120.006 no . . . C18 C23 H16 119.175 no . . . C22 C23 H16 119.170 no . . . C24 C25 H17 120.084 no . . . C26 C25 H17 120.098 no . . . N2 C26 H18 118.069 no . . . C25 C26 H18 118.073 no . . . N2 C27 H19 118.585 no . . . C28 C27 H19 118.601 no . . . C24 C28 H20 120.263 no . . . C27 C28 H20 120.260 no . . . 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 _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 Zn1 O3 C2 174.3(3) no . . 3_667 3_667 O3 Zn1 O1 C1 173.8(2) no 3_667 . . . O4 Zn1 O1 C1 -1.9(4) no 1_655 . . . O1 Zn1 N1 C13 -110.5(4) no . . . . O1 Zn1 N1 C17 68.6(3) no . . . . N1 Zn1 O1 C1 79.8(3) no . . . . O1 Zn1 N2 C26 -174.9(3) no . . 1_656 1_656 O1 Zn1 N2 C27 0.6(4) no . . 1_656 1_656 N2 Zn1 O1 C1 -91.8(3) no 1_656 . . . O4 Zn1 O3 C2 -8.1(4) no 1_655 . 3_667 3_667 O3 Zn1 N1 C13 149.2(3) no 3_667 . . . O3 Zn1 N1 C17 -31.6(3) no 3_667 . . . N1 Zn1 O3 C2 -98.0(3) no . . 3_667 3_667 O3 Zn1 N2 C26 -74.3(3) no 3_667 . 1_656 1_656 O3 Zn1 N2 C27 101.1(4) no 3_667 . 1_656 1_656 N2 Zn1 O3 C2 83.0(3) no 1_656 . 3_667 3_667 O4 Zn1 N1 C13 37.7(4) no 1_655 . . . O4 Zn1 N1 C17 -143.2(3) no 1_655 . . . O4 Zn1 N2 C26 37.3(3) no 1_655 . 1_656 1_656 O4 Zn1 N2 C27 -147.3(4) no 1_655 . 1_656 1_656 C3 Fe1 C4 C3 0.0(3) no . . . . C3 Fe1 C4 C5 117.5(5) no . . . . C4 Fe1 C3 C1 120.9(6) no . . . . C4 Fe1 C3 C4 0.0(3) no . . . . C4 Fe1 C3 C7 -119.5(5) no . . . . C3 Fe1 C5 C4 -38.8(3) no . . . . C3 Fe1 C5 C6 81.4(3) no . . . . C5 Fe1 C3 C1 160.0(5) no . . . . C5 Fe1 C3 C4 39.0(3) no . . . . C5 Fe1 C3 C7 -80.4(3) no . . . . C3 Fe1 C6 C5 -82.0(3) no . . . . C3 Fe1 C6 C7 37.9(3) no . . . . C6 Fe1 C3 C1 -156.4(5) no . . . . C6 Fe1 C3 C4 82.7(3) no . . . . C6 Fe1 C3 C7 -36.8(3) no . . . . C3 Fe1 C7 C3 0.0(3) no . . . . C3 Fe1 C7 C6 -119.8(4) no . . . . C7 Fe1 C3 C1 -119.6(6) no . . . . C7 Fe1 C3 C4 119.5(4) no . . . . C7 Fe1 C3 C7 0.0(3) no . . . . C3 Fe1 C8 C2 -49.3(5) no . . . . C3 Fe1 C8 C9 73.0(4) no . . . . C3 Fe1 C8 C12 -166.8(3) no . . . . C8 Fe1 C3 C1 -43.0(5) no . . . . C8 Fe1 C3 C4 -163.9(3) no . . . . C8 Fe1 C3 C7 76.7(4) no . . . . C3 Fe1 C9 C8 -127.6(3) no . . . . C3 Fe1 C9 C10 113.3(3) no . . . . C9 Fe1 C3 C1 -2.0(5) no . . . . C9 Fe1 C3 C4 -122.9(3) no . . . . C9 Fe1 C3 C7 117.6(3) no . . . . C3 Fe1 C10 C9 -85.6(3) no . . . . C3 Fe1 C10 C11 156.5(2) no . . . . C10 Fe1 C3 C1 42.1(5) no . . . . C10 Fe1 C3 C4 -78.8(3) no . . . . C10 Fe1 C3 C7 161.7(3) no . . . . C3 Fe1 C11 C10 -50.4(7) no . . . . C3 Fe1 C11 C12 -170.8(4) no . . . . C11 Fe1 C3 C1 77.2(7) no . . . . C11 Fe1 C3 C4 -43.8(7) no . . . . C11 Fe1 C3 C7 -163.2(5) no . . . . C4 Fe1 C5 C4 0.0(3) no . . . . C4 Fe1 C5 C6 120.1(4) no . . . . C5 Fe1 C4 C3 -117.5(5) no . . . . C5 Fe1 C4 C5 0.0(3) no . . . . C4 Fe1 C6 C5 -37.7(3) no . . . . C4 Fe1 C6 C7 82.1(3) no . . . . C6 Fe1 C4 C3 -80.6(3) no . . . . C6 Fe1 C4 C5 36.9(3) no . . . . C4 Fe1 C7 C3 37.8(3) no . . . . C4 Fe1 C7 C6 -82.0(3) no . . . . C7 Fe1 C4 C3 -37.8(3) no . . . . C7 Fe1 C4 C5 79.7(3) no . . . . C4 Fe1 C9 C8 -170.5(2) no . . . . C4 Fe1 C9 C10 70.5(3) no . . . . C9 Fe1 C4 C3 77.7(4) no . . . . C9 Fe1 C4 C5 -164.8(2) no . . . . C4 Fe1 C10 C9 -127.5(3) no . . . . C4 Fe1 C10 C11 114.6(3) no . . . . C10 Fe1 C4 C3 117.8(3) no . . . . C10 Fe1 C4 C5 -124.7(3) no . . . . C4 Fe1 C11 C10 -81.1(4) no . . . . C4 Fe1 C11 C12 158.4(3) no . . . . C11 Fe1 C4 C3 159.5(3) no . . . . C11 Fe1 C4 C5 -83.0(4) no . . . . C4 Fe1 C12 C8 -163.4(5) no . . . . C4 Fe1 C12 C11 -44.8(7) no . . . . C12 Fe1 C4 C3 -169.5(5) no . . . . C12 Fe1 C4 C5 -52.0(7) no . . . . C5 Fe1 C6 C5 0.0(3) no . . . . C5 Fe1 C6 C7 119.9(5) no . . . . C6 Fe1 C5 C4 -120.1(5) no . . . . C6 Fe1 C5 C6 0.0(3) no . . . . C5 Fe1 C7 C3 82.4(3) no . . . . C5 Fe1 C7 C6 -37.4(3) no . . . . C7 Fe1 C5 C4 -83.2(3) no . . . . C7 Fe1 C5 C6 36.9(3) no . . . . C5 Fe1 C8 C2 75.1(7) no . . . . C5 Fe1 C8 C9 -162.5(5) no . . . . C5 Fe1 C8 C12 -42.4(6) no . . . . C8 Fe1 C5 C4 -174.9(4) no . . . . C8 Fe1 C5 C6 -54.8(6) no . . . . C5 Fe1 C10 C9 -168.5(3) no . . . . C5 Fe1 C10 C11 73.6(4) no . . . . C10 Fe1 C5 C4 73.1(4) no . . . . C10 Fe1 C5 C6 -166.7(3) no . . . . C5 Fe1 C11 C10 -124.2(3) no . . . . C5 Fe1 C11 C12 115.4(3) no . . . . C11 Fe1 C5 C4 113.5(3) no . . . . C11 Fe1 C5 C6 -126.3(3) no . . . . C5 Fe1 C12 C8 160.3(3) no . . . . C5 Fe1 C12 C11 -81.1(4) no . . . . C12 Fe1 C5 C4 155.4(3) no . . . . C12 Fe1 C5 C6 -84.4(3) no . . . . C6 Fe1 C7 C3 119.8(4) no . . . . C6 Fe1 C7 C6 0.0(3) no . . . . C7 Fe1 C6 C5 -119.9(5) no . . . . C7 Fe1 C6 C7 0.0(3) no . . . . C6 Fe1 C8 C2 36.8(5) no . . . . C6 Fe1 C8 C9 159.2(3) no . . . . C6 Fe1 C8 C12 -80.7(3) no . . . . C8 Fe1 C6 C5 155.1(2) no . . . . C8 Fe1 C6 C7 -85.0(3) no . . . . C6 Fe1 C9 C8 -48.2(7) no . . . . C6 Fe1 C9 C10 -167.2(5) no . . . . C9 Fe1 C6 C5 -170.4(5) no . . . . C9 Fe1 C6 C7 -50.6(7) no . . . . C6 Fe1 C11 C10 -164.0(3) no . . . . C6 Fe1 C11 C12 75.6(4) no . . . . C11 Fe1 C6 C5 71.6(4) no . . . . C11 Fe1 C6 C7 -168.5(3) no . . . . C6 Fe1 C12 C8 117.6(3) no . . . . C6 Fe1 C12 C11 -123.8(3) no . . . . C12 Fe1 C6 C5 113.1(3) no . . . . C12 Fe1 C6 C7 -127.0(3) no . . . . C7 Fe1 C8 C2 -6.2(5) no . . . . C7 Fe1 C8 C9 116.1(3) no . . . . C7 Fe1 C8 C12 -123.7(3) no . . . . C8 Fe1 C7 C3 -125.6(3) no . . . . C8 Fe1 C7 C6 114.6(3) no . . . . C7 Fe1 C9 C8 -84.1(3) no . . . . C7 Fe1 C9 C10 156.9(3) no . . . . C9 Fe1 C7 C3 -82.1(3) no . . . . C9 Fe1 C7 C6 158.1(3) no . . . . C7 Fe1 C10 C9 -55.0(7) no . . . . C7 Fe1 C10 C11 -172.8(5) no . . . . C10 Fe1 C7 C3 -42.4(7) no . . . . C10 Fe1 C7 C6 -162.2(5) no . . . . C7 Fe1 C12 C8 77.7(4) no . . . . C7 Fe1 C12 C11 -163.7(3) no . . . . C12 Fe1 C7 C3 -168.0(3) no . . . . C12 Fe1 C7 C6 72.3(4) no . . . . C8 Fe1 C9 C8 0.0(3) no . . . . C8 Fe1 C9 C10 -119.0(4) no . . . . C9 Fe1 C8 C2 -122.3(6) no . . . . C9 Fe1 C8 C9 0.0(3) no . . . . C9 Fe1 C8 C12 120.2(4) no . . . . C8 Fe1 C10 C9 37.5(3) no . . . . C8 Fe1 C10 C11 -80.4(3) no . . . . C10 Fe1 C8 C2 -160.6(5) no . . . . C10 Fe1 C8 C9 -38.3(3) no . . . . C10 Fe1 C8 C12 81.9(3) no . . . . C8 Fe1 C11 C10 82.6(3) no . . . . C8 Fe1 C11 C12 -37.8(3) no . . . . C11 Fe1 C8 C2 155.6(5) no . . . . C11 Fe1 C8 C9 -82.1(3) no . . . . C11 Fe1 C8 C12 38.1(3) no . . . . C8 Fe1 C12 C8 0.0(3) no . . . . C8 Fe1 C12 C11 118.6(5) no . . . . C12 Fe1 C8 C2 117.5(6) no . . . . C12 Fe1 C8 C9 -120.2(4) no . . . . C12 Fe1 C8 C12 0.0(3) no . . . . C9 Fe1 C10 C9 0.0(3) no . . . . C9 Fe1 C10 C11 -117.9(5) no . . . . C10 Fe1 C9 C8 119.0(5) no . . . . C10 Fe1 C9 C10 0.0(3) no . . . . C9 Fe1 C11 C10 38.9(3) no . . . . C9 Fe1 C11 C12 -81.5(3) no . . . . C11 Fe1 C9 C8 80.8(3) no . . . . C11 Fe1 C9 C10 -38.2(3) no . . . . C9 Fe1 C12 C8 -37.1(3) no . . . . C9 Fe1 C12 C11 81.5(3) no . . . . C12 Fe1 C9 C8 37.0(2) no . . . . C12 Fe1 C9 C10 -82.1(3) no . . . . C10 Fe1 C11 C10 0.0(3) no . . . . C10 Fe1 C11 C12 -120.4(5) no . . . . C11 Fe1 C10 C9 117.9(5) no . . . . C11 Fe1 C10 C11 0.0(3) no . . . . C10 Fe1 C12 C8 -81.6(3) no . . . . C10 Fe1 C12 C11 37.0(3) no . . . . C12 Fe1 C10 C9 80.9(3) no . . . . C12 Fe1 C10 C11 -37.0(3) no . . . . C11 Fe1 C12 C8 -118.6(5) no . . . . C11 Fe1 C12 C11 -0.0(4) no . . . . C12 Fe1 C11 C10 120.4(5) no . . . . C12 Fe1 C11 C12 -0.0(3) no . . . . Zn1 O1 C1 O2 2.2(6) no . . . . Zn1 O1 C1 C3 -179.7(3) no . . . . Zn1 O3 C2 O4 -2.3(7) no 3_667 . . . Zn1 O3 C2 C8 176.9(3) no 3_667 . . . Zn1 N1 C13 C14 176.0(3) no . . . . Zn1 N1 C17 C16 -174.9(4) no . . . . C13 N1 C17 C16 4.3(8) no . . . . C17 N1 C13 C14 -3.2(8) no . . . . Zn1 N2 C26 C25 177.7(4) no 1_454 . . . Zn1 N2 C27 C28 -177.2(4) no 1_454 . . . C26 N2 C27 C28 -1.6(9) no . . . . C27 N2 C26 C25 1.9(9) no . . . . O1 C1 C3 Fe1 91.9(6) no . . . . O1 C1 C3 C4 -177.3(4) no . . . . O1 C1 C3 C7 1.9(7) no . . . . O2 C1 C3 Fe1 -89.9(6) no . . . . O2 C1 C3 C4 0.9(8) no . . . . O2 C1 C3 C7 -179.9(5) no . . . . O3 C2 C8 Fe1 86.2(6) no . . . . O3 C2 C8 C9 -4.5(7) no . . . . O3 C2 C8 C12 175.4(4) no . . . . O4 C2 C8 Fe1 -94.6(6) no . . . . O4 C2 C8 C9 174.7(4) no . . . . O4 C2 C8 C12 -5.4(7) no . . . . Fe1 C3 C4 Fe1 0.00(3) no . . . . Fe1 C3 C4 C5 -59.7(3) no . . . . Fe1 C3 C7 Fe1 0.00(3) no . . . . Fe1 C3 C7 C6 58.8(3) no . . . . C1 C3 C4 Fe1 -121.5(6) no . . . . C1 C3 C4 C5 178.8(5) no . . . . C1 C3 C7 Fe1 121.5(5) no . . . . C1 C3 C7 C6 -179.7(5) no . . . . C4 C3 C7 Fe1 -59.2(4) no . . . . C4 C3 C7 C6 -0.4(6) no . . . . C7 C3 C4 Fe1 59.2(4) no . . . . C7 C3 C4 C5 -0.5(6) no . . . . Fe1 C4 C5 Fe1 0.00(3) no . . . . Fe1 C4 C5 C6 -58.6(4) no . . . . C3 C4 C5 Fe1 59.7(4) no . . . . C3 C4 C5 C6 1.1(6) no . . . . Fe1 C5 C6 Fe1 0.00(3) no . . . . Fe1 C5 C6 C7 -59.9(4) no . . . . C4 C5 C6 Fe1 58.6(4) no . . . . C4 C5 C6 C7 -1.4(7) no . . . . Fe1 C6 C7 Fe1 -0.00(3) no . . . . Fe1 C6 C7 C3 -58.6(3) no . . . . C5 C6 C7 Fe1 59.7(5) no . . . . C5 C6 C7 C3 1.1(6) no . . . . Fe1 C8 C9 Fe1 -0.00(3) no . . . . Fe1 C8 C9 C10 58.3(3) no . . . . Fe1 C8 C12 Fe1 0.00(3) no . . . . Fe1 C8 C12 C11 -58.7(3) no . . . . C2 C8 C9 Fe1 119.4(5) no . . . . C2 C8 C9 C10 177.7(4) no . . . . C2 C8 C12 Fe1 -120.1(5) no . . . . C2 C8 C12 C11 -178.8(4) no . . . . C9 C8 C12 Fe1 59.8(4) no . . . . C9 C8 C12 C11 1.1(6) no . . . . C12 C8 C9 Fe1 -60.5(4) no . . . . C12 C8 C9 C10 -2.2(6) no . . . . Fe1 C9 C10 Fe1 0.00(3) no . . . . Fe1 C9 C10 C11 61.4(4) no . . . . C8 C9 C10 Fe1 -58.9(4) no . . . . C8 C9 C10 C11 2.5(6) no . . . . Fe1 C10 C11 Fe1 -0.00(3) no . . . . Fe1 C10 C11 C12 59.1(4) no . . . . C9 C10 C11 Fe1 -60.9(4) no . . . . C9 C10 C11 C12 -1.8(7) no . . . . Fe1 C11 C12 Fe1 0.00(3) no . . . . Fe1 C11 C12 C8 58.4(4) no . . . . C10 C11 C12 Fe1 -57.9(5) no . . . . C10 C11 C12 C8 0.5(7) no . . . . N1 C13 C14 C15 1.9(8) no . . . . C13 C14 C15 C16 -1.5(8) no . . . . C13 C14 C15 C18 178.2(5) no . . . . C14 C15 C16 C17 2.6(8) no . . . . C14 C15 C18 C19 -36.5(8) no . . . . C14 C15 C18 C23 144.5(5) no . . . . C16 C15 C18 C19 143.3(5) no . . . . C16 C15 C18 C23 -35.8(8) no . . . . C18 C15 C16 C17 -177.1(5) no . . . . C15 C16 C17 N1 -4.2(9) no . . . . C15 C18 C19 C20 -177.8(5) no . . . . C15 C18 C23 C22 178.2(5) no . . . . C19 C18 C23 C22 -0.9(8) no . . . . C23 C18 C19 C20 1.3(8) no . . . . C18 C19 C20 C21 0.2(8) no . . . . C19 C20 C21 C22 -2.2(8) no . . . . C19 C20 C21 C24 179.0(5) no . . . . C20 C21 C22 C23 2.6(8) no . . . . C20 C21 C24 C25 -34.8(8) no . . . . C20 C21 C24 C28 142.7(6) no . . . . C22 C21 C24 C25 146.4(5) no . . . . C22 C21 C24 C28 -36.1(8) no . . . . C24 C21 C22 C23 -178.5(5) no . . . . C21 C22 C23 C18 -1.1(8) no . . . . C21 C24 C25 C26 -179.2(5) no . . . . C21 C24 C28 C27 179.5(5) no . . . . C25 C24 C28 C27 -2.9(8) no . . . . C28 C24 C25 C26 3.2(9) no . . . . C24 C25 C26 N2 -2.8(10) no . . . . N2 C27 C28 C24 2.3(9) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Zn1 O2 2.775(5) no . . Zn1 O4 3.222(5) no . 3_667 O1 C7 2.908(7) no . . O1 C16 3.213(7) no . 3_667 O1 C17 3.305(7) no . . O1 C17 3.152(7) no . 3_667 O1 C27 3.055(7) no . 1_656 O2 O4 3.598(7) no . 1_655 O2 N1 3.231(7) no . . O2 N2 3.539(6) no . 1_656 O2 C4 3.003(8) no . . O2 C13 3.411(8) no . . O3 C9 2.952(7) no . . O3 C16 3.398(8) no . . O3 C17 3.505(7) no . . O3 C17 3.183(6) no . 3_667 O3 C26 3.599(7) no . 3_566 O4 O4 3.124(7) no . 3_567 O4 C12 2.876(7) no . . O4 C13 3.147(7) no . 1_455 O4 C26 3.083(8) no . 1_556 O4 C26 3.592(8) no . 3_566 N1 C1 3.274(7) no . . N1 C15 2.825(7) no . . N1 C26 3.463(8) no . 3_666 N2 C1 3.532(7) no . 1_454 N2 C24 2.826(7) no . . C1 C27 3.465(8) no . 1_656 C6 C10 3.536(10) no . 4_555 C13 C16 2.723(8) no . . C14 C17 2.728(8) no . . C14 C19 3.046(8) no . . C16 C23 3.008(8) no . . C18 C21 2.823(8) no . . C19 C22 2.786(9) no . . C20 C23 2.777(9) no . . C20 C25 3.016(8) no . . C22 C28 3.043(8) no . . C25 C27 2.723(9) no . . C26 C28 2.725(9) no . . Zn1 H9 3.1646 no . . Zn1 H11 3.5317 no . 3_667 Zn1 H12 2.9920 no . . Zn1 H18 3.0220 no . 1_656 Zn1 H18 3.3185 no . 3_666 Zn1 H19 3.1426 no . 1_656 O1 H4 2.7650 no . . O1 H11 2.6417 no . 3_667 O1 H12 3.1634 no . . O1 H12 2.4875 no . 3_667 O1 H19 2.4787 no . 1_656 O2 H1 2.9107 no . . O2 H8 2.6918 no . 1_655 O2 H9 3.1821 no . . O2 H19 3.3004 no . 1_656 O3 H4 3.5743 no . . O3 H5 2.8387 no . . O3 H11 3.0566 no . . O3 H12 3.2860 no . . O3 H12 2.6368 no . 3_667 O3 H18 3.1583 no . 1_556 O3 H18 3.4578 no . 3_566 O4 H8 2.7315 no . . O4 H9 2.7145 no . 1_455 O4 H18 2.6008 no . 1_556 O4 H18 2.9334 no . 3_566 N1 H5 3.3102 no . . N1 H10 3.2520 no . . N1 H11 3.2226 no . . N1 H17 3.4423 no . 3_666 N1 H18 2.6554 no . 3_666 N2 H3 3.5370 no . 1_554 N2 H11 3.4931 no . 3_566 N2 H17 3.2298 no . . N2 H20 3.2592 no . . C1 H1 2.9537 no . . C1 H4 2.9218 no . . C1 H5 3.4382 no . . C1 H12 3.4996 no . 3_667 C1 H19 2.8184 no . 1_656 C2 H4 3.4433 no . . C2 H5 2.9414 no . . C2 H8 2.8646 no . . C2 H9 3.2373 no . 1_455 C2 H12 3.4694 no . 3_667 C2 H18 2.9623 no . 1_556 C2 H18 3.4145 no . 3_566 C3 H2 3.2724 no . . C3 H3 3.2589 no . . C3 H5 3.5024 no . . C3 H19 3.5009 no . 1_656 C4 H3 3.2827 no . . C4 H4 3.2925 no . . C4 H6 3.3620 no . . C4 H10 3.1326 no . 4_555 C5 H4 3.2504 no . . C5 H6 3.2528 no . 4_555 C5 H7 3.4055 no . . C5 H10 3.5885 no . 4_555 C6 H1 3.2848 no . . C6 H6 3.0063 no . 4_555 C6 H8 3.4952 no . . C7 H1 3.2963 no . . C7 H2 3.2478 no . . C7 H12 3.4129 no . 3_667 C7 H17 3.5209 no . 1_556 C7 H18 3.5982 no . 1_556 C8 H4 3.5346 no . . C8 H6 3.2507 no . . C8 H7 3.2445 no . . C8 H9 3.3854 no . 1_455 C9 H2 3.5710 no . 4_554 C9 H7 3.2625 no . . C9 H8 3.2739 no . . C10 H1 3.3840 no . . C10 H2 3.5493 no . 4_554 C10 H3 3.2582 no . 4_554 C10 H8 3.2751 no . . C11 H2 3.4063 no . . C11 H3 3.5909 no . 4_554 C11 H5 3.2632 no . . C11 H20 3.5810 no . 4_555 C12 H3 3.4634 no . . C12 H5 3.2731 no . . C12 H6 3.2746 no . . C12 H9 3.1607 no . 1_455 C13 H5 3.3858 no . . C13 H12 3.1448 no . . C13 H17 3.3692 no . 3_666 C13 H18 3.0594 no . 3_666 C14 H1 3.3829 no . 4_554 C14 H5 3.2635 no . . C14 H11 3.2555 no . . C14 H13 2.7850 no . . C14 H17 3.1463 no . 3_666 C15 H2 3.4920 no . 4_554 C15 H5 3.0518 no . . C15 H9 3.2630 no . . C15 H12 3.2572 no . . C15 H13 2.6643 no . . C15 H16 2.6449 no . . C15 H17 2.9158 no . 3_666 C16 H4 3.2180 no . 3_667 C16 H5 2.9253 no . . C16 H10 3.2535 no . . C16 H16 2.7616 no . . C16 H17 2.9557 no . 3_666 C17 H4 2.9562 no . 3_667 C17 H5 3.1000 no . . C17 H9 3.1391 no . . C17 H12 3.1793 no . 3_667 C17 H17 3.1850 no . 3_666 C17 H18 2.9780 no . 3_666 C18 H1 3.5570 no . 4_554 C18 H2 3.0224 no . 4_554 C18 H10 2.7268 no . . C18 H11 2.6673 no . . C18 H14 3.2828 no . . C18 H15 3.2593 no . . C19 H1 3.0688 no . 4_554 C19 H2 3.4771 no . 4_554 C19 H10 2.8313 no . . C19 H16 3.2543 no . . C20 H7 3.4414 no . 4_554 C20 H15 3.2653 no . . C20 H17 2.7614 no . . C21 H7 3.0084 no . 4_554 C21 H13 3.2679 no . . C21 H16 3.2756 no . . C21 H17 2.6728 no . . C21 H20 2.7125 no . . C22 H2 3.5774 no . 4_554 C22 H7 3.3992 no . 4_554 C22 H14 3.2641 no . . C22 H15 3.2312 no . 3_566 C22 H20 2.8213 no . . C23 H2 3.0712 no . 4_554 C23 H11 2.7634 no . . C23 H13 3.2505 no . . C24 H7 3.1147 no . 4_554 C24 H14 2.6772 no . . C24 H15 2.6667 no . . C24 H15 3.5615 no . 3_566 C24 H18 3.2502 no . . C24 H19 3.2583 no . . C25 H3 3.4292 no . 1_554 C25 H4 2.9827 no . 1_554 C25 H14 2.7644 no . . C25 H20 3.2495 no . . C26 H3 3.3759 no . 1_554 C26 H4 3.0362 no . 1_554 C26 H19 3.1453 no . . C27 H11 3.1984 no . 3_566 C27 H16 3.3458 no . 3_566 C27 H18 3.1441 no . . C28 H7 2.9752 no . 4_554 C28 H15 2.7914 no . . C28 H16 3.5495 no . 3_566 C28 H17 3.2458 no . . H1 H2 2.6264 no . . H1 H6 3.2124 no . . H1 H10 2.5712 no . 4_555 H1 H13 2.8598 no . 4_555 H2 H3 2.5689 no . . H2 H5 3.4209 no . 4_555 H2 H6 3.3682 no . 4_555 H2 H7 3.2409 no . . H2 H10 3.4848 no . 4_555 H2 H16 3.2979 no . 4_555 H3 H4 2.5554 no . . H3 H6 2.9214 no . 4_555 H3 H7 3.5797 no . 4_555 H3 H8 3.3403 no . . H4 H11 3.1716 no . 3_667 H4 H12 2.6458 no . 3_667 H4 H14 3.5605 no . 1_556 H4 H17 2.7125 no . 1_556 H4 H18 2.8255 no . 1_556 H5 H6 2.6086 no . . H5 H11 3.2943 no . . H5 H12 3.5945 no . . H5 H16 3.5075 no . . H6 H7 2.5754 no . . H6 H14 3.3135 no . 4_555 H7 H8 2.6060 no . . H7 H20 2.6756 no . 4_555 H8 H9 2.8075 no . 1_455 H9 H10 2.3021 no . . H9 H18 3.3432 no . 3_666 H10 H13 2.4083 no . . H11 H12 2.3140 no . . H11 H16 2.3488 no . . H11 H17 3.3847 no . 3_666 H11 H19 2.7794 no . 3_566 H12 H12 2.5152 no . 3_667 H12 H18 3.2084 no . 3_666 H13 H14 2.3161 no . . H13 H17 3.5185 no . 3_666 H14 H17 2.3448 no . . H15 H15 2.6789 no . 3_566 H15 H16 2.3267 no . . H15 H20 2.4024 no . . H16 H19 3.4965 no . 3_566 H17 H18 2.2895 no . . H19 H20 2.3302 no . . # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.173 0.250 0.044 299 69 2 0.172 0.750 0.315 299 69 _platon_squeeze_details ; ; #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================