# Supplementary Material (ESI) for Dalton Transactions # This journal is The Royal Society of Chemistry, 2001 # CCDC Number: 186/2291 data_General _audit_creation_date 'Sun Jul 16 23:33:02 2000' _audit_creation_method 'by teXsan' _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 ' Yoshiteru Sakata' _publ_contact_author_address ; The Institute of Scientific and Industrial Research (ISIR), Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047, Japan ; _publ_contact_author_email ' sakata@sanken.osaka-u.ac.jp ' _publ_contact_author_fax ' +81-6-6879-8475 ' _publ_contact_author_phone ' +81-6-6879-8479 ' _publ_contact_letter ; Structure, Optical and Magnetic Behaviour of meso-Tetraphenylporphyrinatoiron(III) Tetracyanoethanide, [FeIIITPP]+[TCNE]- ; _publ_requested_journal ' Dalton Transactions' _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 ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _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_FeTPPTCNEPHCl #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C62 H38 Cl2 Fe N8 ' _chemical_formula_moiety '?' _chemical_formula_weight 1021.79 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 10.937(4) _cell_length_b 13.320(4) _cell_length_c 9.628(3) _cell_angle_alpha 97.17(3) _cell_angle_beta 114.87(2) _cell_angle_gamma 99.74(3) _cell_volume 1223.8(8) _cell_formula_units_Z 1 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11.0 _cell_measurement_theta_max 12.1 _cell_measurement_temperature 225.7 #------------------------------------------------------------------------------ _exptl_crystal_description 'unstable' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.580 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.080 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.386 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.468 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.921 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 5923 _diffrn_reflns_av_R_equivalents 0.014 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 1.0009 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.0009 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.01 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 0.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5625 _reflns_number_gt 4545 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0593 _refine_ls_wR_factor_ref 0.0908 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5625 _refine_ls_number_parameters 332 _refine_ls_goodness_of_fit_ref 1.852 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00093|Fo|^2^]' _refine_ls_shift/su_max 1.7503 _refine_diff_density_max 0.82 _refine_diff_density_min -1.39 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Fe' 'Fe' 0.346 0.844 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe(1) Fe 1.0000 0.0000 1.0000 0.0164(1) Uani 1.00 d S . . Cl(1) Cl 0.9815(2) 0.7198(1) 0.6526(2) 0.0866(5) Uani 1.00 d . . . N(1) N 0.9499(2) 0.1350(2) 0.9605(3) 0.0207(5) Uani 1.00 d . . . N(2) N 1.2017(2) 0.0724(2) 1.1030(3) 0.0201(5) Uani 1.00 d . . . N(3) N 0.9914(2) 0.0213(2) 1.1930(3) 0.0209(5) Uani 1.00 d . . . N(4) N 0.7910(4) 0.1201(3) 1.4860(4) 0.0469(10) Uani 1.00 d . . . C(1) C 0.8186(3) 0.1518(2) 0.8918(3) 0.0236(7) Uani 1.00 d . . . C(2) C 0.8285(3) 0.2607(3) 0.8883(4) 0.0337(8) Uani 1.00 d . . . C(3) C 0.9637(3) 0.3089(2) 0.9533(4) 0.0348(8) Uani 1.00 d . . . C(4) C 1.0406(3) 0.2307(2) 0.9985(3) 0.0256(7) Uani 1.00 d . . . C(5) C 1.1847(3) 0.2516(2) 1.0738(4) 0.0273(7) Uani 1.00 d . . . C(6) C 1.2582(3) 0.1770(2) 1.1232(3) 0.0234(6) Uani 1.00 d . . . C(7) C 1.4071(3) 0.1979(3) 1.1961(4) 0.0305(7) Uani 1.00 d . . . C(8) C 1.4411(3) 0.1065(2) 1.2199(4) 0.0278(7) Uani 1.00 d . . . C(9) C 1.3132(3) 0.0283(2) 1.1615(3) 0.0224(6) Uani 1.00 d . . . C(10) C 1.3054(3) -0.0770(2) 1.1643(3) 0.0232(7) Uani 1.00 d . . . C(11) C 1.2646(3) 0.3618(2) 1.1030(4) 0.0351(8) Uani 1.00 d . . . C(12) C 1.3309(5) 0.4254(3) 1.2509(6) 0.055(1) Uani 1.00 d . . . C(13) C 1.4015(5) 0.5287(4) 1.2750(7) 0.067(1) Uani 1.00 d . . . C(14) C 1.4084(4) 0.5670(3) 1.1557(8) 0.067(1) Uani 1.00 d . . . C(15) C 1.3432(6) 0.5053(4) 1.0067(8) 0.071(2) Uani 1.00 d . . . C(16) C 1.2713(5) 0.4022(3) 0.9796(6) 0.054(1) Uani 1.00 d . . . C(17) C 1.4383(3) -0.1114(2) 1.2290(3) 0.0246(7) Uani 1.00 d . . . C(18) C 1.4926(3) -0.1326(3) 1.3780(4) 0.0330(8) Uani 1.00 d . . . C(19) C 1.6164(4) -0.1649(3) 1.4361(4) 0.0379(9) Uani 1.00 d . . . C(20) C 1.6850(3) -0.1766(3) 1.3457(4) 0.0348(8) Uani 1.00 d . . . C(21) C 1.6324(4) -0.1547(3) 1.1991(4) 0.0383(9) Uani 1.00 d . . . C(22) C 1.5093(3) -0.1226(3) 1.1400(4) 0.0336(8) Uani 1.00 d . . . C(23) C 0.9618(3) 0.0254(2) 1.4433(3) 0.0212(6) Uani 1.00 d . . . C(24) C 0.9777(3) 0.0245(2) 1.3054(3) 0.0208(6) Uani 1.00 d . . . C(25) C 0.8663(3) 0.0785(2) 1.4650(3) 0.0280(7) Uani 1.00 d . . . C(26) C 0.9037(6) 0.5886(4) 0.5855(7) 0.066(2) Uani 1.00 d . . . C(27) C 0.7775(6) 0.5558(5) 0.4484(8) 0.075(2) Uani 1.00 d . . . C(28) C 0.7135(7) 0.4484(5) 0.3975(8) 0.084(2) Uani 1.00 d . . . C(29) C 0.7689(7) 0.3796(5) 0.4785(9) 0.092(2) Uani 1.00 d . . . C(30) C 0.8964(7) 0.4129(5) 0.6082(8) 0.080(2) Uani 1.00 d . . . C(31) C 0.9641(6) 0.5172(5) 0.6658(6) 0.068(2) Uani 1.00 d . . . H(1) H 0.7529 0.2925 0.8475 0.0405 Uiso 1.00 calc . . . H(2) H 1.0020 0.3810 0.9670 0.0418 Uiso 1.00 calc . . . H(3) H 1.4701 0.2639 1.2228 0.0366 Uiso 1.00 calc . . . H(4) H 1.5323 0.0961 1.2665 0.0333 Uiso 1.00 calc . . . H(5) H 1.3286 0.3990 1.3372 0.0666 Uiso 1.00 calc . . . H(6) H 1.4452 0.5723 1.3773 0.0800 Uiso 1.00 calc . . . H(7) H 1.4584 0.6369 1.1740 0.0801 Uiso 1.00 calc . . . H(8) H 1.3472 0.5330 0.9219 0.0851 Uiso 1.00 calc . . . H(9) H 1.2269 0.3596 0.8766 0.0652 Uiso 1.00 calc . . . H(10) H 1.4454 -0.1250 1.4406 0.0396 Uiso 1.00 calc . . . H(11) H 1.6534 -0.1788 1.5383 0.0454 Uiso 1.00 calc . . . H(12) H 1.7683 -0.1997 1.3848 0.0418 Uiso 1.00 calc . . . H(13) H 1.6807 -0.1616 1.1376 0.0460 Uiso 1.00 calc . . . H(14) H 1.4736 -0.1082 1.0380 0.0403 Uiso 1.00 calc . . . H(15) H 0.7365 0.6045 0.3916 0.0900 Uiso 1.00 calc . . . H(16) H 0.6289 0.4241 0.3033 0.1007 Uiso 1.00 calc . . . H(17) H 0.7204 0.3081 0.4467 0.1106 Uiso 1.00 calc . . . H(18) H 0.9390 0.3627 0.6596 0.0964 Uiso 1.00 calc . . . H(19) H 1.0502 0.5394 0.7584 0.0821 Uiso 1.00 calc . . . 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 Fe(1) 0.0194(3) 0.0202(3) 0.0121(3) 0.0078(2) 0.0078(2) 0.0059(2) Cl(1) 0.120(1) 0.0533(7) 0.0852(10) 0.0073(8) 0.0531(10) 0.0086(7) N(1) 0.021(1) 0.022(1) 0.020(1) 0.0091(9) 0.0093(9) 0.0071(9) N(2) 0.022(1) 0.022(1) 0.019(1) 0.0088(9) 0.0091(9) 0.0071(8) N(3) 0.024(1) 0.022(1) 0.018(1) 0.0093(9) 0.0091(9) 0.0068(8) N(4) 0.048(2) 0.055(2) 0.052(2) 0.029(2) 0.029(2) 0.016(2) C(1) 0.025(1) 0.026(1) 0.024(1) 0.013(1) 0.011(1) 0.009(1) C(2) 0.031(2) 0.026(2) 0.045(2) 0.015(1) 0.015(1) 0.014(1) C(3) 0.031(2) 0.024(1) 0.047(2) 0.010(1) 0.014(1) 0.012(1) C(4) 0.027(1) 0.023(1) 0.029(1) 0.010(1) 0.013(1) 0.009(1) C(5) 0.028(1) 0.023(1) 0.030(1) 0.007(1) 0.012(1) 0.006(1) C(6) 0.021(1) 0.025(1) 0.022(1) 0.006(1) 0.008(1) 0.005(1) C(7) 0.024(1) 0.029(2) 0.033(2) 0.005(1) 0.009(1) 0.007(1) C(8) 0.021(1) 0.032(2) 0.028(1) 0.009(1) 0.008(1) 0.007(1) C(9) 0.022(1) 0.028(1) 0.019(1) 0.009(1) 0.009(1) 0.008(1) C(10) 0.023(1) 0.029(1) 0.021(1) 0.013(1) 0.010(1) 0.010(1) C(11) 0.025(1) 0.022(1) 0.053(2) 0.008(1) 0.013(1) 0.008(1) C(12) 0.052(2) 0.038(2) 0.058(3) 0.003(2) 0.013(2) 0.001(2) C(13) 0.053(3) 0.038(2) 0.081(3) 0.002(2) 0.015(2) -0.006(2) C(14) 0.036(2) 0.032(2) 0.119(5) 0.009(2) 0.024(3) 0.014(3) C(15) 0.069(3) 0.048(3) 0.111(5) 0.013(2) 0.052(3) 0.038(3) C(16) 0.061(3) 0.034(2) 0.071(3) 0.005(2) 0.036(2) 0.016(2) C(17) 0.022(1) 0.024(1) 0.028(1) 0.010(1) 0.010(1) 0.007(1) C(18) 0.032(2) 0.042(2) 0.028(1) 0.018(1) 0.013(1) 0.012(1) C(19) 0.032(2) 0.044(2) 0.033(2) 0.018(1) 0.007(1) 0.015(1) C(20) 0.023(1) 0.027(2) 0.049(2) 0.011(1) 0.010(1) 0.007(1) C(21) 0.034(2) 0.042(2) 0.047(2) 0.016(1) 0.024(2) 0.009(2) C(22) 0.034(2) 0.042(2) 0.032(2) 0.018(1) 0.018(1) 0.014(1) C(23) 0.024(1) 0.026(1) 0.016(1) 0.007(1) 0.010(1) 0.005(1) C(24) 0.024(1) 0.023(1) 0.016(1) 0.007(1) 0.0092(10) 0.0058(10) C(25) 0.031(1) 0.034(2) 0.024(1) 0.013(1) 0.014(1) 0.011(1) C(26) 0.080(4) 0.057(3) 0.070(3) 0.015(3) 0.043(3) 0.016(2) C(27) 0.072(3) 0.064(3) 0.084(4) 0.021(3) 0.027(3) 0.026(3) C(28) 0.071(4) 0.064(3) 0.100(5) 0.012(3) 0.026(3) 0.017(3) C(29) 0.090(4) 0.049(3) 0.103(5) 0.003(3) 0.015(4) 0.025(3) C(30) 0.097(4) 0.066(3) 0.098(4) 0.037(3) 0.051(4) 0.041(3) C(31) 0.078(3) 0.069(3) 0.065(3) 0.030(3) 0.032(3) 0.025(3) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe(1) N(1) 2.002(2) . . yes Fe(1) N(1) 2.002(2) . 2_757 yes Fe(1) N(2) 1.996(2) . . yes Fe(1) N(2) 1.996(2) . 2_757 yes Fe(1) N(3) 1.889(2) . . yes Fe(1) N(3) 1.889(2) . 2_757 yes Cl(1) C(26) 1.717(6) . . yes N(1) C(1) 1.377(3) . . yes N(1) C(4) 1.375(4) . . yes N(2) C(6) 1.378(4) . . yes N(2) C(9) 1.378(3) . . yes N(3) C(24) 1.150(4) . . yes N(4) C(25) 1.138(4) . . yes C(1) C(2) 1.443(4) . . yes C(1) C(10) 1.385(4) . 2_757 yes C(2) C(3) 1.338(5) . . yes C(2) H(1) 0.950 . . no C(3) C(4) 1.442(4) . . yes C(3) H(2) 0.950 . . no C(4) C(5) 1.389(4) . . yes C(5) C(6) 1.388(4) . . yes C(5) C(11) 1.501(4) . . yes C(6) C(7) 1.434(4) . . yes C(7) C(8) 1.350(4) . . yes C(7) H(3) 0.950 . . no C(8) C(9) 1.434(4) . . yes C(8) H(4) 0.950 . . no C(9) C(10) 1.394(4) . . yes C(10) C(17) 1.498(4) . . yes C(11) C(12) 1.376(6) . . yes C(11) C(16) 1.388(6) . . yes C(12) C(13) 1.398(6) . . yes C(12) H(5) 0.950 . . no C(13) C(14) 1.339(8) . . yes C(13) H(6) 0.950 . . no C(14) C(15) 1.375(9) . . yes C(14) H(7) 0.950 . . no C(15) C(16) 1.395(6) . . yes C(15) H(8) 0.950 . . no C(16) H(9) 0.950 . . no C(17) C(18) 1.391(4) . . yes C(17) C(22) 1.389(4) . . yes C(18) C(19) 1.397(4) . . yes C(18) H(10) 0.950 . . no C(19) C(20) 1.378(5) . . yes C(19) H(11) 0.950 . . no C(20) C(21) 1.373(5) . . yes C(20) H(12) 0.950 . . no C(21) C(22) 1.390(4) . . yes C(21) H(13) 0.950 . . no C(22) H(14) 0.950 . . no C(23) C(23) 1.398(5) . 2_758 yes C(23) C(24) 1.409(4) . . yes C(23) C(25) 1.426(4) . . yes C(26) C(27) 1.399(8) . . yes C(26) C(31) 1.380(7) . . yes C(27) C(28) 1.406(8) . . yes C(27) H(15) 0.950 . . no C(28) C(29) 1.335(9) . . yes C(28) H(16) 0.950 . . no C(29) C(30) 1.375(9) . . yes C(29) H(17) 0.950 . . no C(30) C(31) 1.378(9) . . yes C(30) H(18) 0.950 . . no C(31) H(19) 0.950 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Fe(1) N(1) 180.0 . 1_555 2_757 yes N(1) Fe(1) N(2) 90.40(9) . 1_555 1_555 yes N(1) Fe(1) N(2) 89.60(9) . 1_555 2_757 yes N(1) Fe(1) N(3) 91.23(9) . 1_555 1_555 yes N(1) Fe(1) N(3) 88.77(9) . 1_555 2_757 yes N(1) Fe(1) N(2) 89.60(9) . 2_757 1_555 yes N(1) Fe(1) N(2) 90.40(9) . 2_757 2_757 yes N(1) Fe(1) N(3) 88.77(9) . 2_757 1_555 yes N(1) Fe(1) N(3) 91.23(9) . 2_757 2_757 yes N(2) Fe(1) N(2) 180.0 . 1_555 2_757 yes N(2) Fe(1) N(3) 91.91(10) . 1_555 1_555 yes N(2) Fe(1) N(3) 88.09(10) . 1_555 2_757 yes N(2) Fe(1) N(3) 88.09(10) . 2_757 1_555 yes N(2) Fe(1) N(3) 91.91(10) . 2_757 2_757 yes N(3) Fe(1) N(3) 180.0000(1) . 1_555 2_757 yes Fe(1) N(1) C(1) 127.4(2) . 1_555 1_555 yes Fe(1) N(1) C(4) 126.8(2) . 1_555 1_555 yes C(1) N(1) C(4) 105.8(2) . 1_555 1_555 yes Fe(1) N(2) C(6) 126.7(2) . 1_555 1_555 yes Fe(1) N(2) C(9) 127.6(2) . 1_555 1_555 yes C(6) N(2) C(9) 105.6(2) . 1_555 1_555 yes Fe(1) N(3) C(24) 173.3(2) . 1_555 1_555 yes N(1) C(1) C(2) 109.7(3) . 1_555 1_555 yes N(1) C(1) C(10) 126.0(3) . 1_555 2_757 yes C(2) C(1) C(10) 124.2(3) . 1_555 2_757 yes C(1) C(2) C(3) 107.3(3) . 1_555 1_555 yes C(1) C(2) H(1) 126.3 . 1_555 1_555 no C(3) C(2) H(1) 126.3 . 1_555 1_555 no C(2) C(3) C(4) 107.2(3) . 1_555 1_555 yes C(2) C(3) H(2) 126.4 . 1_555 1_555 no C(4) C(3) H(2) 126.4 . 1_555 1_555 no N(1) C(4) C(3) 109.8(3) . 1_555 1_555 yes N(1) C(4) C(5) 126.0(3) . 1_555 1_555 yes C(3) C(4) C(5) 124.1(3) . 1_555 1_555 yes C(4) C(5) C(6) 124.0(3) . 1_555 1_555 yes C(4) C(5) C(11) 117.4(3) . 1_555 1_555 yes C(6) C(5) C(11) 118.6(3) . 1_555 1_555 yes N(2) C(6) C(5) 126.1(3) . 1_555 1_555 yes N(2) C(6) C(7) 109.9(2) . 1_555 1_555 yes C(5) C(6) C(7) 123.9(3) . 1_555 1_555 yes C(6) C(7) C(8) 107.3(3) . 1_555 1_555 yes C(6) C(7) H(3) 126.3 . 1_555 1_555 no C(8) C(7) H(3) 126.3 . 1_555 1_555 no C(7) C(8) C(9) 107.0(3) . 1_555 1_555 yes C(7) C(8) H(4) 126.5 . 1_555 1_555 no C(9) C(8) H(4) 126.5 . 1_555 1_555 no N(2) C(9) C(8) 110.1(3) . 1_555 1_555 yes N(2) C(9) C(10) 125.8(3) . 1_555 1_555 yes C(8) C(9) C(10) 124.1(3) . 1_555 1_555 yes C(1) C(10) C(9) 123.6(3) . 2_757 1_555 yes C(1) C(10) C(17) 118.2(3) . 2_757 1_555 yes C(9) C(10) C(17) 118.3(3) . 1_555 1_555 yes C(5) C(11) C(12) 121.3(4) . 1_555 1_555 yes C(5) C(11) C(16) 120.2(3) . 1_555 1_555 yes C(12) C(11) C(16) 118.5(4) . 1_555 1_555 yes C(11) C(12) C(13) 120.4(5) . 1_555 1_555 yes C(11) C(12) H(5) 119.8 . 1_555 1_555 no C(13) C(12) H(5) 119.8 . 1_555 1_555 no C(12) C(13) C(14) 120.8(5) . 1_555 1_555 yes C(12) C(13) H(6) 119.6 . 1_555 1_555 no C(14) C(13) H(6) 119.6 . 1_555 1_555 no C(13) C(14) C(15) 120.1(4) . 1_555 1_555 yes C(13) C(14) H(7) 120.0 . 1_555 1_555 no C(15) C(14) H(7) 120.0 . 1_555 1_555 no C(14) C(15) C(16) 120.1(5) . 1_555 1_555 yes C(14) C(15) H(8) 119.9 . 1_555 1_555 no C(16) C(15) H(8) 119.9 . 1_555 1_555 no C(11) C(16) C(15) 120.1(5) . 1_555 1_555 yes C(11) C(16) H(9) 120.0 . 1_555 1_555 no C(15) C(16) H(9) 120.0 . 1_555 1_555 no C(10) C(17) C(18) 121.0(3) . 1_555 1_555 yes C(10) C(17) C(22) 120.1(3) . 1_555 1_555 yes C(18) C(17) C(22) 118.9(3) . 1_555 1_555 yes C(17) C(18) C(19) 120.2(3) . 1_555 1_555 yes C(17) C(18) H(10) 119.9 . 1_555 1_555 no C(19) C(18) H(10) 119.9 . 1_555 1_555 no C(18) C(19) C(20) 120.3(3) . 1_555 1_555 yes C(18) C(19) H(11) 119.9 . 1_555 1_555 no C(20) C(19) H(11) 119.9 . 1_555 1_555 no C(19) C(20) C(21) 119.7(3) . 1_555 1_555 yes C(19) C(20) H(12) 120.1 . 1_555 1_555 no C(21) C(20) H(12) 120.1 . 1_555 1_555 no C(20) C(21) C(22) 120.6(3) . 1_555 1_555 yes C(20) C(21) H(13) 119.7 . 1_555 1_555 no C(22) C(21) H(13) 119.7 . 1_555 1_555 no C(17) C(22) C(21) 120.4(3) . 1_555 1_555 yes C(17) C(22) H(14) 119.8 . 1_555 1_555 no C(21) C(22) H(14) 119.8 . 1_555 1_555 no C(23) C(23) C(24) 120.5(3) . 2_758 1_555 yes C(23) C(23) C(25) 120.6(3) . 2_758 1_555 yes C(24) C(23) C(25) 118.9(2) . 1_555 1_555 yes N(3) C(24) C(23) 178.2(3) . 1_555 1_555 yes N(4) C(25) C(23) 178.2(3) . 1_555 1_555 yes Cl(1) C(26) C(27) 118.6(4) . 1_555 1_555 yes Cl(1) C(26) C(31) 120.6(5) . 1_555 1_555 yes C(27) C(26) C(31) 120.8(5) . 1_555 1_555 yes C(26) C(27) C(28) 117.8(5) . 1_555 1_555 yes C(26) C(27) H(15) 121.1 . 1_555 1_555 no C(28) C(27) H(15) 121.1 . 1_555 1_555 no C(27) C(28) C(29) 121.5(6) . 1_555 1_555 yes C(27) C(28) H(16) 119.2 . 1_555 1_555 no C(29) C(28) H(16) 119.3 . 1_555 1_555 no C(28) C(29) C(30) 119.6(6) . 1_555 1_555 yes C(28) C(29) H(17) 120.2 . 1_555 1_555 no C(30) C(29) H(17) 120.2 . 1_555 1_555 no C(29) C(30) C(31) 121.8(5) . 1_555 1_555 yes C(29) C(30) H(18) 119.1 . 1_555 1_555 no C(31) C(30) H(18) 119.1 . 1_555 1_555 no C(26) C(31) C(30) 118.3(5) . 1_555 1_555 yes C(26) C(31) H(19) 120.8 . 1_555 1_555 no C(30) C(31) H(19) 120.9 . 1_555 1_555 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Fe(1) N(1) C(1) C(2) 178.9(2) 1_555 1_555 1_555 1_555 yes Fe(1) N(1) C(1) C(10) -0.3(4) 1_555 1_555 1_555 2_757 yes Fe(1) N(1) C(4) C(3) -178.9(2) 1_555 1_555 1_555 1_555 yes Fe(1) N(1) C(4) C(5) -0.9(4) 1_555 1_555 1_555 1_555 yes Fe(1) N(1) C(1) C(2) -178.9(2) 1_555 2_757 2_757 2_757 yes Fe(1) N(1) C(1) C(10) 0.3(4) 1_555 2_757 2_757 1_555 yes Fe(1) N(1) C(4) C(3) 178.9(2) 1_555 2_757 2_757 2_757 yes Fe(1) N(1) C(4) C(5) 0.9(4) 1_555 2_757 2_757 2_757 yes Fe(1) N(2) C(6) C(5) -0.7(4) 1_555 1_555 1_555 1_555 yes Fe(1) N(2) C(6) C(7) -177.4(2) 1_555 1_555 1_555 1_555 yes Fe(1) N(2) C(9) C(8) 177.5(2) 1_555 1_555 1_555 1_555 yes Fe(1) N(2) C(9) C(10) -2.3(4) 1_555 1_555 1_555 1_555 yes Fe(1) N(2) C(6) C(5) 0.7(4) 1_555 2_757 2_757 2_757 yes Fe(1) N(2) C(6) C(7) 177.4(2) 1_555 2_757 2_757 2_757 yes Fe(1) N(2) C(9) C(8) -177.5(2) 1_555 2_757 2_757 2_757 yes Fe(1) N(2) C(9) C(10) 2.3(4) 1_555 2_757 2_757 2_757 yes Fe(1) N(3) C(24) C(23) 47(10) 1_555 1_555 1_555 1_555 yes Fe(1) N(3) C(24) C(23) -47(10) 1_555 2_757 2_757 2_757 yes Cl(1) C(26) C(27) C(28) -178.4(5) 1_555 1_555 1_555 1_555 yes Cl(1) C(26) C(31) C(30) 179.1(5) 1_555 1_555 1_555 1_555 yes N(1) Fe(1) N(2) C(6) -0.5(2) 1_555 1_555 1_555 1_555 yes N(1) Fe(1) N(2) C(9) -177.0(2) 1_555 1_555 1_555 1_555 yes N(1) Fe(1) N(2) C(6) -179.5(2) 1_555 1_555 2_757 2_757 yes N(1) Fe(1) N(2) C(9) -3.0(2) 1_555 1_555 2_757 2_757 yes N(1) Fe(1) N(3) C(24) 128(1) 1_555 1_555 1_555 1_555 yes N(1) Fe(1) N(3) C(24) 51(1) 1_555 1_555 2_757 2_757 yes N(1) C(1) C(2) C(3) 0.3(4) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(10) C(9) -1.6(5) 1_555 1_555 2_757 2_757 yes N(1) C(1) C(10) C(17) 177.3(3) 1_555 1_555 2_757 2_757 yes N(1) C(4) C(3) C(2) -0.2(4) 1_555 1_555 1_555 1_555 yes N(1) C(4) C(5) C(6) -0.6(5) 1_555 1_555 1_555 1_555 yes N(1) C(4) C(5) C(11) 179.4(3) 1_555 1_555 1_555 1_555 yes N(2) Fe(1) N(1) C(1) -177.9(2) 1_555 1_555 1_555 1_555 yes N(2) Fe(1) N(1) C(4) 1.2(2) 1_555 1_555 1_555 1_555 yes N(2) Fe(1) N(1) C(1) -2.1(2) 1_555 1_555 2_757 2_757 yes N(2) Fe(1) N(1) C(4) 178.8(2) 1_555 1_555 2_757 2_757 yes N(2) Fe(1) N(3) C(24) -140(1) 1_555 1_555 1_555 1_555 yes N(2) Fe(1) N(3) C(24) -39(1) 1_555 1_555 2_757 2_757 yes N(2) C(6) C(5) C(4) 1.5(5) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(5) C(11) -178.6(3) 1_555 1_555 1_555 1_555 yes N(2) C(6) C(7) C(8) 0.1(4) 1_555 1_555 1_555 1_555 yes N(2) C(9) C(8) C(7) -0.3(3) 1_555 1_555 1_555 1_555 yes N(2) C(9) C(10) C(1) -0.6(5) 1_555 1_555 1_555 2_757 yes N(2) C(9) C(10) C(17) 178.4(2) 1_555 1_555 1_555 1_555 yes N(3) Fe(1) N(1) C(1) -86.0(2) 1_555 1_555 1_555 1_555 yes N(3) Fe(1) N(1) C(4) 93.1(2) 1_555 1_555 1_555 1_555 yes N(3) Fe(1) N(1) C(1) -94.0(2) 1_555 1_555 2_757 2_757 yes N(3) Fe(1) N(1) C(4) 86.9(2) 1_555 1_555 2_757 2_757 yes N(3) Fe(1) N(2) C(6) -91.7(2) 1_555 1_555 1_555 1_555 yes N(3) Fe(1) N(2) C(9) 91.8(2) 1_555 1_555 1_555 1_555 yes N(3) Fe(1) N(2) C(6) -88.3(2) 1_555 1_555 2_757 2_757 yes N(3) Fe(1) N(2) C(9) 88.2(2) 1_555 1_555 2_757 2_757 yes N(3) C(24) C(23) C(23) 31(9) 1_555 1_555 1_555 2_758 yes N(3) C(24) C(23) C(25) -148(9) 1_555 1_555 1_555 1_555 yes N(4) C(25) C(23) C(23) 0(12) 1_555 1_555 1_555 2_758 yes N(4) C(25) C(23) C(24) 178(11) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(4) C(3) 0.3(3) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(4) C(5) 178.4(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -0.1(4) 1_555 1_555 1_555 1_555 yes C(1) C(10) C(9) C(8) -179.7(3) 1_555 2_757 2_757 2_757 yes C(1) C(10) C(17) C(18) 77.4(4) 1_555 2_757 2_757 2_757 yes C(1) C(10) C(17) C(22) -102.6(4) 1_555 2_757 2_757 2_757 yes C(2) C(1) N(1) C(4) -0.4(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(10) C(9) 179.3(3) 1_555 1_555 2_757 2_757 yes C(2) C(1) C(10) C(17) -1.7(4) 1_555 1_555 2_757 2_757 yes C(2) C(3) C(4) C(5) -178.2(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(10) 179.5(3) 1_555 1_555 1_555 2_757 yes C(3) C(4) C(5) C(6) 177.1(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(11) -2.8(5) 1_555 1_555 1_555 1_555 yes C(4) N(1) C(1) C(10) -179.6(3) 1_555 1_555 1_555 2_757 yes C(4) C(5) C(6) C(7) 177.8(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(11) C(12) 106.1(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(11) C(16) -73.0(4) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(2) C(9) 176.4(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) -176.7(3) 1_555 1_555 1_555 1_555 yes C(5) C(11) C(12) C(13) -178.3(4) 1_555 1_555 1_555 1_555 yes C(5) C(11) C(16) C(15) 178.7(4) 1_555 1_555 1_555 1_555 yes C(6) N(2) C(9) C(8) 0.4(3) 1_555 1_555 1_555 1_555 yes C(6) N(2) C(9) C(10) -179.4(3) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(11) C(12) -73.8(4) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(11) C(16) 107.1(4) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) 0.1(3) 1_555 1_555 1_555 1_555 yes C(7) C(6) N(2) C(9) -0.3(3) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(5) C(11) -2.3(5) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 179.5(3) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(17) -1.4(4) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(17) C(18) 103.6(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(17) C(22) -76.4(4) 1_555 1_555 1_555 1_555 yes C(10) C(17) C(18) C(19) 179.8(3) 1_555 1_555 1_555 1_555 yes C(10) C(17) C(22) C(21) -179.8(3) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -1.3(8) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) 0.4(7) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) -0.4(6) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 1.3(8) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) 0.8(6) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -0.9(8) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -0.4(5) 1_555 1_555 1_555 1_555 yes C(17) C(22) C(21) C(20) 0.5(6) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(22) C(21) 0.2(5) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 1.1(5) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(17) C(22) -0.2(5) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) -1.1(5) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(23) C(24) 180.0 1_555 1_555 2_758 2_758 yes C(24) C(23) C(23) C(25) 0.2(6) 1_555 1_555 2_758 2_758 yes C(25) C(23) C(23) C(25) 180.0 1_555 1_555 2_758 2_758 yes C(26) C(27) C(28) C(29) 1(1) 1_555 1_555 1_555 1_555 yes C(26) C(31) C(30) C(29) -2(1) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(31) C(30) -0.6(9) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) -4(1) 1_555 1_555 1_555 1_555 yes C(28) C(27) C(26) C(31) 1.3(9) 1_555 1_555 1_555 1_555 yes C(28) C(29) C(30) C(31) 5(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(1) C(24) 3.309(3) . 2_767 ? Cl(1) C(4) 3.459(3) . 2_767 ? Cl(1) C(25) 3.479(3) . 2_767 ? Cl(1) N(3) 3.492(3) . 2_767 ? N(4) C(29) 3.513(7) . 1_556 ? N(4) C(8) 3.556(4) . 1_455 ? C(3) C(30) 3.597(7) . . ? C(8) C(18) 3.584(4) . 2_858 ? C(12) C(26) 3.522(7) . 2_767 ? C(12) C(27) 3.557(9) . 2_767 ? C(13) C(28) 3.514(8) . 1_656 ? C(15) C(15) 3.51(1) . 2_867 ? C(20) C(23) 3.392(4) . 1_655 ? C(20) C(25) 3.410(5) . 1_655 ? C(20) C(23) 3.585(4) . 2_858 ? C(21) C(25) 3.545(5) . 1_655 ? C(21) C(23) 3.578(5) . 1_655 ? C(26) C(30) 3.420(9) . 2_766 ? C(26) C(31) 3.565(8) . 2_766 ? C(31) C(31) 3.59(1) . 2_766 ? #------------------------------------------------------------------------------