# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 #TrackingRef 'web_deposit_cif_file_0_PatrickHerson_1322836140.am_3_9_54.cif' _audit_creation_date 11-11-30 _audit_creation_method CRYSTALS_ver_14.23 _oxford_structure_analysis_title 'am_3_9_54_0ma in P-1' _chemical_name_systematic ? _chemical_melting_point ? #looking for refcif # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ # The content below is held in the file 'script/refcif.dat'. This is a text # file which you may edit to reflect local conditions. # Items which need looking at are represented by a '?'. # Items for which there are choices are prefixed with 'choose from'. _publ_contact_letter ; Please consider this CIF submission for publication as a Short Format Paper in Acta Crystallographica E. ; _publ_contact_author_name 'Rodrigue Lescouezec' _publ_contact_author_address ; Institut Parisien de Chimie Moleculaire (IPCM) UMR CNRS 7201 Universite Pierre et Marie Curie-Paris6, 4 place Jussieu 75252 Paris cedex 05, France ; _publ_contact_author_phone '+33(0) 1 44273075' _publ_contact_author_fax '+33(0) 1 44273841' _publ_contact_author_email rodrigue.lescouezec@upmc.fr _publ_requested_category EO # choose from: FI FM FO CI CM CO AD _publ_requested_coeditor_name 'Prof William Clegg' _publ_section_title # Title of paper - generally just the systematic or trivial name ; Photomagnetic effect in a mixed-valence {FeII2FeIII2} cyanide-bridged molecular square. ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address _publ_author_footnote # Author 1 'A. Mondal' Mondal ; Institut Parisien de Chimie Moleculaire (IPCM) UMR CNRS 7201 Universite Pierre et Marie Curie-Paris6, 4 place Jussieu 75252 Paris cedex 05, France ; 'Y. Li' Li ; Institut Parisien de Chimie Moleculaire (IPCM) UMR CNRS 7201 Universite Pierre et Marie Curie-Paris6, 4 place Jussieu 75252 Paris cedex 05, France ; 'P. Herson' Herson ; Institut Parisien de Chimie Moleculaire (IPCM) UMR CNRS 7201 Universite Pierre et Marie Curie-Paris6, 4 place Jussieu 75252 Paris cedex 05, France ; 'M. Seuleiman' Seuleiman ; Institut Parisien de Chimie Moleculaire (IPCM) UMR CNRS 7201 Universite Pierre et Marie Curie-Paris6, 4 place Jussieu 75252 Paris cedex 05, France ; 'R. Lescouezec' Lescouezec ; Institut Parisien de Chimie Moleculaire (IPCM) UMR CNRS 7201 Universite Pierre et Marie Curie-Paris6, 4 place Jussieu 75252 Paris cedex 05, France ; M-L.Boillot Boillot ; Institut de Chimie Moleculaire et des Materiaux d'Orsay UMR 8182, Universite Paris-Sud, 11 rue George Clemenceau 91405 Orsay cedex, France ; 'E. Riviere' Riviere ; Institut de Chimie Moleculaire et des Materiaux d'Orsay UMR 8182, Universite Paris-Sud, 11 rue George Clemenceau 91405 Orsay cedex, France ; 'M. Julve' Julve ; Departament de Quimica Inorganica, Instituto de Ciencia Molecular (ICMOL), Universitat de Valencia, 46980 Paterna, Valencia, Spain ; _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_related_literature # Not in version 2.3.1 ############################################################### # Essential references (e.g. to the origin of the material studied, related # structural studies, and to information supporting the reported structure) # should be cited in this section, with appropriate very brief explanatory # text, for example `The synthesis of the complex is described by Jones # (2001). The anhydrous complex has essentially the same coordination # geometry (Smith, 2003).' In addition, all references included in the # supplementary materials, but not elsewhere in the published article, # should be given here. The simple text `For related literature, see:...' # may be used, but further details should be provided in the Comment # section, which forms part of the supplementary material. ############################################################### ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fig. ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints (Cooper et al, 2010). Cooper, R. I., Thompson, A. L. & Watkin, D. J. (2010). J. Appl. Cryst. 43, 1100-1107. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # Hand-made tables can be put in the cif. The number of columns # is set in the loop header. # The contants of each column can either be a piece of text # without any spaces (eg a number) or other text enclosed in " " # Remove the leading # in the following example #geom_extra_table_head_A #; #Table 2. #Molecular parameters deviating most from MOGUL averages #; # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 #_geom_extra_tableA_col_4 # #Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" #N5-C6-C4 129 124 "7 (\%)" #C3-O10-C2 105 109 "2 (\%)" #C6-O7 1.25 1.22 ".02 (\%A)" # data_1 _database_code_depnum_ccdc_archive 'CCDC 856634' #TrackingRef 'web_deposit_cif_file_0_PatrickHerson_1322836140.am_3_9_54.cif' _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. ; _refine_special_details ; ? ; #--------------------------------------------------------------- # _oxford_ data items, April 2010: # There is some uncertainty about the correct way of forming local data # names, e.g. # _atom_site_special_shape_oxford # or # _oxford_atom_site_special_shape # see: # http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace # A reserved prefix, e.g. foo, must be used in the following way # " If the data file contains items defined in a DDL1 dictionary, the # local data names assigned under the reserved prefix must contain it as # their first component, e.g. _foo_atom_site_my_item. " # However, this seems to say the opposite: # http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html # According to advice from the IUCr, CRYSTALS is correct #--------------------------------------------------------------- # End of 'script/refcif.dat' #end of refcif _cell_length_a 13.1932(4) _cell_length_b 13.2686(4) _cell_length_c 20.6938(8) _cell_angle_alpha 96.856(2) _cell_angle_beta 102.910(2) _cell_angle_gamma 113.8610(10) _cell_volume 3138.52(19) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 1 # Given Formula = C88 H132 B4 Fe6 N52 O26 # Dc = 1.44 Fooo = 1356.00 Mu = 7.62 M = 1356.34 # Found Formula = C88 H80 B4 Fe6 N52 O26 # Dc = 1.41 FOOO = 1356.00 Mu = 7.61 M = 1330.13 _chemical_formula_sum 'C88 H132 B4 Fe6 N52 O26' _chemical_formula_moiety 'C84 H80 B4 Fe6 N52 O4, 4(C H4 O), 18(H2 O)' _chemical_compound_source ? _chemical_formula_weight 2712.68 _cell_measurement_reflns_used 9924 _cell_measurement_theta_min 2.7 _cell_measurement_theta_max 30.3 _cell_measurement_temperature 200(2) _exptl_crystal_description stick _exptl_crystal_colour red _exptl_crystal_size_min 0.060 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_max 0.200 _exptl_crystal_density_diffrn 1.435 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1356 _exptl_absorpt_coefficient_mu 0.762 # Sheldrick geometric approximatio 0.94 0.96 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_absorpt_correction_T_min 0.94 _exptl_absorpt_correction_T_max 0.96 _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 200(2) _diffrn_reflns_number 68542 _reflns_number_total 18663 _diffrn_reflns_av_R_equivalents 0.018 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 18663 # Theoretical number of reflections is about 38003 _diffrn_reflns_theta_min 1.039 _diffrn_reflns_theta_max 30.413 _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 26.155 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _reflns_limit_h_min -18 _reflns_limit_h_max 18 _reflns_limit_k_min -18 _reflns_limit_k_max 18 _reflns_limit_l_min 0 _reflns_limit_l_max 29 _atom_sites_solution_primary Direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -1.12 _refine_diff_density_max 1.56 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 18373 _refine_ls_number_restraints 0 _refine_ls_number_parameters 729 _oxford_refine_ls_R_factor_ref 0.0734 _refine_ls_wR_factor_ref 0.1951 _refine_ls_goodness_of_fit_ref 0.9607 _refine_ls_shift/su_max 0.0004445 _refine_ls_shift/su_mean 0.0000136 # The values computed from all data _oxford_reflns_number_all 18619 _refine_ls_R_factor_all 0.0744 _refine_ls_wR_factor_all 0.1975 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 15100 _refine_ls_R_factor_gt 0.0633 _refine_ls_wR_factor_gt 0.1818 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment refu # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 11.9 18.3 8.58 2.08 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Siemens Industrial Automation, Inc (1996). SADABS: Area-Detector Absorption Correction;: Madison, WI. Bruker Analytical X-ray Systems, Inc., 2006. Apex2, Version 2 User Manual, M86-E01078, Madison, WI. Sheldrick, G. M. (2008). Acta Cryst A64, 112-122. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Fe1 Fe -0.14695(3) 0.10824(3) 0.090897(17) 0.0237 1.0000 Uani . . . . . . Fe2 Fe 0.25811(3) 0.24236(2) 0.081220(15) 0.0200 1.0000 Uani . . . . . . Fe3 Fe -0.07202(3) -0.29858(3) 0.397531(17) 0.0262 1.0000 Uani . . . . . . C1 C -0.19009(19) -0.02614(19) 0.02500(11) 0.0234 1.0000 Uani . . . . . . C2 C 0.0050(2) 0.16167(18) 0.08110(12) 0.0245 1.0000 Uani . . . . . . C3 C -0.1843(2) 0.1705(2) 0.01567(15) 0.0345 1.0000 Uani . . . . . . C4 C -0.0143(3) -0.2871(2) 0.31968(14) 0.0346 1.0000 Uani . . . . . . C5 C -0.1839(3) -0.2515(2) 0.35314(13) 0.0332 1.0000 Uani . . . . . . C6 C -0.1831(2) -0.4515(2) 0.35036(14) 0.0341 1.0000 Uani . . . . . . C7 C -0.0504(3) 0.3587(3) 0.1587(2) 0.0514 1.0000 Uani . . . . . . C8 C -0.0522(4) 0.4233(4) 0.2162(2) 0.0675 1.0000 Uani . . . . . . C9 C -0.1072(4) 0.3471(4) 0.2497(2) 0.0657 1.0000 Uani . . . . . . C10 C -0.0534(3) -0.0263(2) 0.17355(15) 0.0372 1.0000 Uani . . . . . . C11 C -0.0579(4) -0.0603(3) 0.23424(18) 0.0514 1.0000 Uani . . . . . . C12 C -0.1110(3) -0.0054(3) 0.26396(16) 0.0510 1.0000 Uani . . . . . . C13 C -0.4105(2) -0.0227(3) 0.05868(16) 0.0410 1.0000 Uani . . . . . . C14 C -0.4920(3) -0.0493(4) 0.0930(2) 0.0588 1.0000 Uani . . . . . . C15 C -0.4304(3) 0.0057(4) 0.1600(2) 0.0589 1.0000 Uani . . . . . . C16 C 0.1406(3) 0.3127(3) -0.03331(15) 0.0368 1.0000 Uani . . . . . . C17 C 0.1481(3) 0.3329(3) -0.09588(16) 0.0455 1.0000 Uani . . . . . . C18 C 0.2909(4) 0.3642(4) -0.16038(17) 0.0600 1.0000 Uani . . . . . . C19 C 0.3079(2) 0.3289(2) -0.04023(12) 0.0301 1.0000 Uani . . . . . . C20 C 0.4239(3) 0.3369(3) -0.02507(16) 0.0397 1.0000 Uani . . . . . . C21 C 0.4749(2) 0.3210(2) 0.04068(14) 0.0305 1.0000 Uani . . . . . . C22 C 0.6750(3) 0.3680(3) 0.0261(3) 0.0593 1.0000 Uani . . . . . . C23 C 0.6072(3) 0.3232(3) 0.1269(2) 0.0500 1.0000 Uani . . . . . . C24 C 0.5054(2) 0.2961(3) 0.14342(17) 0.0416 1.0000 Uani . . . . . . C25 C 0.3313(3) 0.4872(2) 0.14037(17) 0.0428 1.0000 Uani . . . . . . C26 C 0.3244(4) 0.5532(3) 0.1937(2) 0.0553 1.0000 Uani . . . . . . C27 C 0.2618(4) 0.5226(3) 0.29875(19) 0.0585 1.0000 Uani . . . . . . C28 C 0.2635(2) 0.3787(2) 0.20600(12) 0.0308 1.0000 Uani . . . . . . C29 C 0.2259(3) 0.2830(2) 0.23790(13) 0.0346 1.0000 Uani . . . . . . C30 C 0.2497(2) 0.1882(2) 0.21505(12) 0.0283 1.0000 Uani . . . . . . C31 C 0.2437(4) 0.1089(4) 0.32076(17) 0.0551 1.0000 Uani . . . . . . C32 C 0.2724(3) 0.0333(3) 0.21303(17) 0.0432 1.0000 Uani . . . . . . C33 C 0.2829(3) 0.0671(2) 0.15399(15) 0.0360 1.0000 Uani . . . . . . C34 C 0.0719(3) -0.0422(2) 0.42701(15) 0.0375 1.0000 Uani . . . . . . C35 C 0.1534(3) 0.0460(2) 0.4817(2) 0.0481 1.0000 Uani . . . . . . C36 C 0.1689(3) -0.0045(3) 0.53470(16) 0.0437 1.0000 Uani . . . . . . C37 C -0.2381(3) -0.3510(2) 0.48451(15) 0.0354 1.0000 Uani . . . . . . C38 C -0.2304(3) -0.3356(3) 0.55372(17) 0.0430 1.0000 Uani . . . . . . C39 C -0.1138(3) -0.2838(3) 0.58741(14) 0.0404 1.0000 Uani . . . . . . C40 C 0.0764(3) -0.4247(3) 0.42084(18) 0.0450 1.0000 Uani . . . . . . C41 C 0.1568(4) -0.4301(3) 0.4737(2) 0.0601 1.0000 Uani . . . . . . C42 C 0.1697(3) -0.3520(3) 0.53009(19) 0.0504 1.0000 Uani . . . . . . O1 O 0.4799(3) 0.3601(4) -0.06558(18) 0.0814 1.0000 Uani . . . . . . O2 O 0.1807(3) 0.2829(2) 0.28325(14) 0.0586 1.0000 Uani . . . . . . N1 N -0.21844(17) -0.10643(16) -0.01614(10) 0.0231 1.0000 Uani . . . . . . N2 N 0.09720(18) 0.19238(17) 0.07617(10) 0.0255 1.0000 Uani . . . . . . N3 N -0.2032(3) 0.2078(3) -0.03000(18) 0.0541 1.0000 Uani . . . . . . N4 N 0.0205(3) -0.2819(3) 0.27357(15) 0.0503 1.0000 Uani . . . . . . N5 N -0.2520(3) -0.2245(3) 0.32767(15) 0.0469 1.0000 Uani . . . . . . N6 N -0.2505(3) -0.5423(2) 0.32164(17) 0.0504 1.0000 Uani . . . . . . N7 N -0.1040(2) 0.2486(2) 0.15785(13) 0.0371 1.0000 Uani . . . . . . N8 N -0.1383(2) 0.2411(3) 0.21502(13) 0.0449 1.0000 Uani . . . . . . N9 N -0.10271(18) 0.04391(19) 0.16701(10) 0.0291 1.0000 Uani . . . . . . N10 N -0.1367(2) 0.0569(2) 0.22348(12) 0.0385 1.0000 Uani . . . . . . N11 N -0.30490(19) 0.0449(2) 0.10151(12) 0.0332 1.0000 Uani . . . . . . N12 N -0.3180(2) 0.0620(3) 0.16463(13) 0.0457 1.0000 Uani . . . . . . N13 N 0.23950(18) 0.30928(17) 0.00107(10) 0.0255 1.0000 Uani . . . . . . N14 N 0.2521(2) 0.3441(2) -0.10005(12) 0.0395 1.0000 Uani . . . . . . N15 N 0.42315(18) 0.29394(18) 0.08918(11) 0.0275 1.0000 Uani . . . . . . N16 N 0.5872(2) 0.3387(2) 0.06290(16) 0.0408 1.0000 Uani . . . . . . N17 N 0.29338(18) 0.37875(16) 0.14847(10) 0.0265 1.0000 Uani . . . . . . N18 N 0.2806(3) 0.4845(2) 0.23431(14) 0.0439 1.0000 Uani . . . . . . N19 N 0.26897(18) 0.16405(17) 0.15579(10) 0.0260 1.0000 Uani . . . . . . N20 N 0.2515(2) 0.1094(2) 0.25129(12) 0.0374 1.0000 Uani . . . . . . N21 N 0.0399(2) -0.14065(17) 0.44549(11) 0.0296 1.0000 Uani . . . . . . N22 N 0.1001(2) -0.11717(19) 0.51243(11) 0.0327 1.0000 Uani . . . . . . N23 N -0.1317(2) -0.31101(18) 0.47733(11) 0.0307 1.0000 Uani . . . . . . N24 N -0.0547(2) -0.2688(2) 0.54080(11) 0.0342 1.0000 Uani . . . . . . N25 N 0.0413(2) -0.34907(18) 0.44226(12) 0.0320 1.0000 Uani . . . . . . N26 N 0.1000(2) -0.3040(2) 0.51003(12) 0.0347 1.0000 Uani . . . . . . B1 B -0.2090(3) 0.1239(4) 0.22615(17) 0.0467 1.0000 Uani . . . . . . B2 B 0.0759(3) -0.2150(3) 0.54884(14) 0.0354 1.0000 Uani . . . . . . C50 C 0.3147(9) 0.8670(8) 0.4365(5) 0.128(3) 1.0000 Uiso . . . . . . C60 C 0.5340(15) 0.6070(15) 0.3527(9) 0.203(6) 1.0000 Uiso . . . . . . O50 O 0.4220(6) 0.8958(6) 0.4946(4) 0.140(2) 1.0000 Uiso . . . . . . O60 O 0.5266(14) 0.5134(13) 0.3042(8) 0.284(6) 1.0000 Uiso . . . . . . O100 O 0.1022(12) 0.6192(11) 0.0885(7) 0.243(5) 1.0000 Uiso . . . . . . O101 O 0.5520(8) 0.0960(7) 0.3646(4) 0.165(3) 1.0000 Uiso . . . . . . O102 O 0.5367(5) 0.2704(5) 0.3090(3) 0.1080(14) 1.0000 Uiso . . . . . . O103 O 0.4707(10) 0.3901(9) 0.3857(6) 0.210(4) 1.0000 Uiso . . . . . . O104 O 0.4717(17) 0.6228(17) 0.4947(10) 0.344(8) 1.0000 Uiso . . . . . . O105 O 0.5349(14) 0.7518(13) 0.3414(8) 0.279(6) 1.0000 Uiso . . . . . . O106 O 0.4368(6) 0.8749(6) 0.2836(4) 0.136(2) 1.0000 Uiso . . . . . . O107 O 0.5776(12) 0.8074(11) 0.2257(7) 0.253(5) 1.0000 Uiso . . . . . . O200 O 0.2138(7) 0.7456(7) 0.2256(4) 0.160(3) 1.0000 Uiso . . . . . . H1 H -0.2298 0.1248 0.2756 0.069(2) 1.0000 Uiso . . . . . . H2 H 0.1275 -0.1861 0.6018 0.069(2) 1.0000 Uiso . . . . . . H71 H -0.0158 0.3884 0.1246 0.069(2) 1.0000 Uiso . . . . . . H81 H -0.0210 0.5039 0.2291 0.069(2) 1.0000 Uiso . . . . . . H91 H -0.1223 0.3647 0.2916 0.069(2) 1.0000 Uiso . . . . . . H101 H -0.0205 -0.0493 0.1417 0.069(2) 1.0000 Uiso . . . . . . H111 H -0.0299 -0.1103 0.2516 0.069(2) 1.0000 Uiso . . . . . . H121 H -0.1266 -0.0107 0.3064 0.069(2) 1.0000 Uiso . . . . . . H131 H -0.4269 -0.0492 0.0110 0.069(2) 1.0000 Uiso . . . . . . H141 H -0.5734 -0.0959 0.0744 0.069(2) 1.0000 Uiso . . . . . . H151 H -0.4624 0.0041 0.1970 0.069(2) 1.0000 Uiso . . . . . . H161 H 0.0765 0.3027 -0.0166 0.069(2) 1.0000 Uiso . . . . . . H171 H 0.0901 0.3380 -0.1301 0.069(2) 1.0000 Uiso . . . . . . H181 H 0.3667 0.3694 -0.1523 0.069(2) 1.0000 Uiso . . . . . . H182 H 0.2920 0.4333 -0.1693 0.069(2) 1.0000 Uiso . . . . . . H183 H 0.2390 0.3036 -0.1985 0.069(2) 1.0000 Uiso . . . . . . H221 H 0.7456 0.3746 0.0545 0.069(2) 1.0000 Uiso . . . . . . H222 H 0.6869 0.4375 0.0138 0.069(2) 1.0000 Uiso . . . . . . H223 H 0.6481 0.3096 -0.0141 0.069(2) 1.0000 Uiso . . . . . . H231 H 0.6782 0.3302 0.1551 0.069(2) 1.0000 Uiso . . . . . . H241 H 0.4941 0.2809 0.1857 0.069(2) 1.0000 Uiso . . . . . . H251 H 0.3584 0.5128 0.1037 0.069(2) 1.0000 Uiso . . . . . . H261 H 0.3462 0.6322 0.2010 0.069(2) 1.0000 Uiso . . . . . . H271 H 0.2305 0.4597 0.3181 0.069(2) 1.0000 Uiso . . . . . . H272 H 0.3337 0.5779 0.3299 0.069(2) 1.0000 Uiso . . . . . . H273 H 0.2090 0.5549 0.2899 0.069(2) 1.0000 Uiso . . . . . . H311 H 0.2473 0.0436 0.3330 0.069(2) 1.0000 Uiso . . . . . . H312 H 0.3065 0.1751 0.3517 0.069(2) 1.0000 Uiso . . . . . . H313 H 0.1723 0.1085 0.3230 0.069(2) 1.0000 Uiso . . . . . . H321 H 0.2784 -0.0313 0.2251 0.069(2) 1.0000 Uiso . . . . . . H331 H 0.2975 0.0293 0.1177 0.069(2) 1.0000 Uiso . . . . . . H341 H 0.0431 -0.0336 0.3827 0.069(2) 1.0000 Uiso . . . . . . H351 H 0.1901 0.1244 0.4824 0.069(2) 1.0000 Uiso . . . . . . H361 H 0.2201 0.0335 0.5794 0.069(2) 1.0000 Uiso . . . . . . H371 H -0.3085 -0.3847 0.4481 0.069(2) 1.0000 Uiso . . . . . . H381 H -0.2925 -0.3565 0.5732 0.069(2) 1.0000 Uiso . . . . . . H391 H -0.0799 -0.2621 0.6355 0.069(2) 1.0000 Uiso . . . . . . H401 H 0.0496 -0.4687 0.3755 0.069(2) 1.0000 Uiso . . . . . . H411 H 0.1949 -0.4772 0.4723 0.069(2) 1.0000 Uiso . . . . . . H421 H 0.2192 -0.3359 0.5749 0.069(2) 1.0000 Uiso . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.02026(15) 0.02342(15) 0.02466(16) -0.00207(11) 0.00513(11) 0.01004(12) Fe2 0.02127(15) 0.01966(14) 0.01826(14) 0.00286(10) 0.00717(11) 0.00800(11) Fe3 0.03205(18) 0.02339(16) 0.02186(15) 0.00225(11) 0.00736(12) 0.01235(13) C1 0.0234(9) 0.0247(9) 0.0210(9) 0.0036(7) 0.0055(7) 0.0108(8) C2 0.0243(9) 0.0216(9) 0.0253(9) 0.0013(7) 0.0063(8) 0.0097(8) C3 0.0312(12) 0.0270(11) 0.0408(13) 0.0007(9) 0.0034(10) 0.0145(9) C4 0.0402(13) 0.0331(12) 0.0313(12) 0.0047(9) 0.0106(10) 0.0178(10) C5 0.0405(13) 0.0334(12) 0.0257(10) 0.0052(9) 0.0105(9) 0.0167(10) C6 0.0351(12) 0.0315(12) 0.0328(12) 0.0010(9) 0.0101(10) 0.0137(10) C7 0.0498(18) 0.0337(14) 0.059(2) -0.0099(13) -0.0010(15) 0.0220(13) C8 0.072(3) 0.0458(19) 0.067(2) -0.0254(19) -0.008(2) 0.036(2) C9 0.058(2) 0.075(3) 0.052(2) -0.035(2) -0.0080(17) 0.044(2) C10 0.0401(14) 0.0343(12) 0.0353(13) 0.0068(10) 0.0069(11) 0.0173(11) C11 0.059(2) 0.0472(17) 0.0413(16) 0.0165(13) 0.0065(14) 0.0201(15) C12 0.0485(17) 0.0591(19) 0.0317(14) 0.0137(13) 0.0082(12) 0.0119(15) C13 0.0242(11) 0.0517(16) 0.0378(14) 0.0016(12) 0.0032(10) 0.0137(11) C14 0.0233(12) 0.081(3) 0.057(2) 0.0101(19) 0.0088(13) 0.0130(15) C15 0.0294(14) 0.095(3) 0.0497(18) 0.0121(19) 0.0184(13) 0.0236(17) C16 0.0367(13) 0.0401(13) 0.0351(13) 0.0142(11) 0.0092(10) 0.0178(11) C17 0.0473(16) 0.0480(16) 0.0348(14) 0.0187(12) 0.0028(12) 0.0177(13) C18 0.077(3) 0.067(2) 0.0275(14) 0.0196(14) 0.0205(15) 0.020(2) C19 0.0408(13) 0.0270(10) 0.0232(10) 0.0080(8) 0.0139(9) 0.0130(9) C20 0.0460(15) 0.0455(15) 0.0405(14) 0.0196(12) 0.0277(12) 0.0225(13) C21 0.0274(11) 0.0283(10) 0.0393(12) 0.0102(9) 0.0173(10) 0.0114(9) C22 0.0436(17) 0.056(2) 0.097(3) 0.025(2) 0.046(2) 0.0246(16) C23 0.0250(12) 0.0555(18) 0.066(2) 0.0202(16) 0.0097(13) 0.0148(12) C24 0.0265(12) 0.0508(16) 0.0432(15) 0.0164(13) 0.0060(10) 0.0138(11) C25 0.0617(19) 0.0234(11) 0.0436(15) 0.0064(10) 0.0261(14) 0.0142(12) C26 0.083(3) 0.0264(13) 0.0544(19) 0.0006(12) 0.0320(19) 0.0185(15) C27 0.080(3) 0.0523(19) 0.0425(17) -0.0084(14) 0.0259(17) 0.0307(19) C28 0.0356(12) 0.0293(11) 0.0238(10) -0.0004(8) 0.0108(9) 0.0119(9) C29 0.0402(13) 0.0381(13) 0.0248(10) 0.0048(9) 0.0154(10) 0.0145(11) C30 0.0277(10) 0.0299(11) 0.0234(10) 0.0080(8) 0.0089(8) 0.0080(9) C31 0.063(2) 0.069(2) 0.0334(14) 0.0265(15) 0.0193(14) 0.0228(18) C32 0.0544(17) 0.0409(14) 0.0421(15) 0.0206(12) 0.0143(13) 0.0256(14) C33 0.0445(14) 0.0329(12) 0.0356(13) 0.0118(10) 0.0126(11) 0.0208(11) C34 0.0442(14) 0.0282(11) 0.0400(14) 0.0105(10) 0.0128(11) 0.0153(11) C35 0.0515(18) 0.0250(12) 0.0593(19) 0.0036(12) 0.0168(15) 0.0103(12) C36 0.0457(16) 0.0307(12) 0.0407(15) -0.0058(11) 0.0107(12) 0.0087(11) C37 0.0410(13) 0.0297(11) 0.0388(13) 0.0085(10) 0.0179(11) 0.0158(10) C38 0.0581(18) 0.0380(14) 0.0445(15) 0.0130(12) 0.0300(14) 0.0241(13) C39 0.0574(18) 0.0410(14) 0.0290(12) 0.0127(10) 0.0223(12) 0.0219(13) C40 0.0472(16) 0.0326(13) 0.0536(18) -0.0011(12) 0.0107(14) 0.0217(12) C41 0.066(2) 0.0473(18) 0.078(3) 0.0133(18) 0.013(2) 0.0402(18) C42 0.0529(18) 0.0503(18) 0.0503(18) 0.0204(15) 0.0045(14) 0.0285(15) O1 0.076(2) 0.148(3) 0.072(2) 0.070(2) 0.0587(18) 0.069(2) O2 0.090(2) 0.0635(16) 0.0445(13) 0.0208(11) 0.0473(14) 0.0385(15) N1 0.0243(8) 0.0244(8) 0.0208(8) 0.0035(6) 0.0073(6) 0.0112(7) N2 0.0258(9) 0.0237(8) 0.0254(8) 0.0019(7) 0.0080(7) 0.0103(7) N3 0.0549(17) 0.0488(15) 0.0600(18) 0.0194(14) 0.0063(14) 0.0284(14) N4 0.0673(19) 0.0559(16) 0.0416(14) 0.0135(12) 0.0251(13) 0.0356(15) N5 0.0510(15) 0.0559(16) 0.0409(13) 0.0142(12) 0.0110(11) 0.0312(13) N6 0.0456(14) 0.0357(12) 0.0585(17) -0.0071(12) 0.0160(13) 0.0118(11) N7 0.0322(11) 0.0351(11) 0.0373(11) -0.0100(9) 0.0020(9) 0.0182(9) N8 0.0364(12) 0.0549(15) 0.0360(12) -0.0167(11) 0.0023(9) 0.0252(11) N9 0.0270(9) 0.0350(10) 0.0231(9) 0.0021(7) 0.0066(7) 0.0134(8) N10 0.0332(11) 0.0522(14) 0.0251(10) 0.0037(9) 0.0098(8) 0.0150(10) N11 0.0233(9) 0.0422(12) 0.0295(10) -0.0019(8) 0.0064(8) 0.0139(9) N12 0.0285(11) 0.0718(18) 0.0326(11) -0.0006(11) 0.0115(9) 0.0205(12) N13 0.0311(9) 0.0241(8) 0.0222(8) 0.0060(7) 0.0093(7) 0.0124(7) N14 0.0518(14) 0.0374(11) 0.0233(9) 0.0104(8) 0.0101(9) 0.0138(10) N15 0.0238(9) 0.0279(9) 0.0288(9) 0.0066(7) 0.0091(7) 0.0090(7) N16 0.0267(10) 0.0381(12) 0.0639(16) 0.0190(11) 0.0224(11) 0.0142(9) N17 0.0299(9) 0.0218(8) 0.0240(8) 0.0023(7) 0.0100(7) 0.0077(7) N18 0.0590(16) 0.0338(12) 0.0366(12) -0.0026(9) 0.0194(11) 0.0188(11) N19 0.0287(9) 0.0258(9) 0.0229(8) 0.0062(7) 0.0082(7) 0.0111(7) N20 0.0401(12) 0.0418(12) 0.0286(10) 0.0167(9) 0.0109(9) 0.0140(10) N21 0.0370(11) 0.0242(9) 0.0256(9) 0.0036(7) 0.0092(8) 0.0125(8) N22 0.0373(11) 0.0281(10) 0.0261(9) -0.0004(7) 0.0061(8) 0.0118(8) N23 0.0395(11) 0.0271(9) 0.0264(9) 0.0060(7) 0.0119(8) 0.0147(8) N24 0.0469(13) 0.0325(10) 0.0225(9) 0.0052(8) 0.0120(9) 0.0166(9) N25 0.0375(11) 0.0258(9) 0.0328(10) 0.0040(8) 0.0077(8) 0.0164(8) N26 0.0398(12) 0.0339(11) 0.0303(10) 0.0086(8) 0.0060(9) 0.0184(9) B1 0.0349(15) 0.073(2) 0.0291(14) -0.0037(14) 0.0100(12) 0.0252(16) B2 0.0434(16) 0.0384(14) 0.0216(11) 0.0051(10) 0.0062(10) 0.0177(12) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 . C1 . 1.901(2) yes Fe1 . C2 . 1.905(2) yes Fe1 . C3 . 1.909(3) yes Fe1 . N7 . 1.972(2) yes Fe1 . N9 . 1.966(2) yes Fe1 . N11 . 1.982(2) yes Fe2 . N1 2_555 1.9188(19) yes Fe2 . N2 . 1.924(2) yes Fe2 . N13 . 1.9864(19) yes Fe2 . N15 . 1.961(2) yes Fe2 . N17 . 1.9638(19) yes Fe2 . N19 . 1.971(2) yes Fe3 . C4 . 1.926(3) yes Fe3 . C5 . 1.920(3) yes Fe3 . C6 . 1.923(3) yes Fe3 . N21 . 1.975(2) yes Fe3 . N23 . 1.979(2) yes Fe3 . N25 . 1.970(2) yes C1 . N1 . 1.148(3) yes C2 . N2 . 1.149(3) yes C3 . N3 . 1.142(4) yes C4 . N4 . 1.146(4) yes C5 . N5 . 1.144(4) yes C6 . N6 . 1.150(4) yes C7 . C8 . 1.392(5) yes C7 . N7 . 1.337(4) yes C7 . H71 . 0.962 no C8 . C9 . 1.353(8) yes C8 . H81 . 0.954 no C9 . N8 . 1.350(4) yes C9 . H91 . 0.955 no C10 . C11 . 1.390(4) yes C10 . N9 . 1.338(4) yes C10 . H101 . 0.950 no C11 . C12 . 1.378(6) yes C11 . H111 . 0.949 no C12 . N10 . 1.328(5) yes C12 . H121 . 0.951 no C13 . C14 . 1.371(5) yes C13 . N11 . 1.333(3) yes C13 . H131 . 0.951 no C14 . C15 . 1.376(6) yes C14 . H141 . 0.951 no C15 . N12 . 1.338(4) yes C15 . H151 . 0.951 no C16 . C17 . 1.370(4) yes C16 . N13 . 1.361(3) yes C16 . H161 . 0.950 no C17 . N14 . 1.344(5) yes C17 . H171 . 0.950 no C18 . N14 . 1.465(4) yes C18 . H181 . 0.949 no C18 . H182 . 0.952 no C18 . H183 . 0.949 no C19 . C20 . 1.448(4) yes C19 . N13 . 1.349(3) yes C19 . N14 . 1.374(3) yes C20 . C21 . 1.457(4) yes C20 . O1 . 1.225(4) yes C21 . N15 . 1.340(3) yes C21 . N16 . 1.360(3) yes C22 . N16 . 1.473(4) yes C22 . H221 . 0.948 no C22 . H222 . 0.948 no C22 . H223 . 0.955 no C23 . C24 . 1.377(4) yes C23 . N16 . 1.347(5) yes C23 . H231 . 0.949 no C24 . N15 . 1.364(4) yes C24 . H241 . 0.951 no C25 . C26 . 1.368(4) yes C25 . N17 . 1.365(3) yes C25 . H251 . 0.951 no C26 . N18 . 1.358(5) yes C26 . H261 . 0.950 no C27 . N18 . 1.477(4) yes C27 . H271 . 0.950 no C27 . H272 . 0.951 no C27 . H273 . 0.951 no C28 . C29 . 1.460(4) yes C28 . N17 . 1.335(3) yes C28 . N18 . 1.362(3) yes C29 . C30 . 1.465(4) yes C29 . O2 . 1.219(3) yes C30 . N19 . 1.335(3) yes C30 . N20 . 1.363(3) yes C31 . N20 . 1.465(4) yes C31 . H311 . 0.947 no C31 . H312 . 0.952 no C31 . H313 . 0.952 no C32 . C33 . 1.367(4) yes C32 . N20 . 1.361(4) yes C32 . H321 . 0.950 no C33 . N19 . 1.369(3) yes C33 . H331 . 0.951 no C34 . C35 . 1.389(4) yes C34 . N21 . 1.333(3) yes C34 . H341 . 0.950 no C35 . C36 . 1.371(5) yes C35 . H351 . 0.950 no C36 . N22 . 1.349(4) yes C36 . H361 . 0.949 no C37 . C38 . 1.397(4) yes C37 . N23 . 1.335(4) yes C37 . H371 . 0.949 no C38 . C39 . 1.369(5) yes C38 . H381 . 0.950 no C39 . N24 . 1.355(4) yes C39 . H391 . 0.950 no C40 . C41 . 1.374(5) yes C40 . N25 . 1.335(4) yes C40 . H401 . 0.949 no C41 . C42 . 1.394(6) yes C41 . H411 . 0.949 no C42 . N26 . 1.338(4) yes C42 . H421 . 0.949 no N7 . N8 . 1.358(4) yes N8 . B1 . 1.533(6) yes N9 . N10 . 1.358(3) yes N10 . B1 . 1.551(5) yes N11 . N12 . 1.360(3) yes N12 . B1 . 1.529(4) yes N21 . N22 . 1.361(3) yes N22 . B2 . 1.537(4) yes N23 . N24 . 1.356(3) yes N24 . B2 . 1.534(4) yes N25 . N26 . 1.365(3) yes N26 . B2 . 1.527(4) yes B1 . H1 . 1.116 no B2 . H2 . 1.080 no C50 . O50 . 1.513(11) yes C60 . O60 . 1.456(18) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 . Fe1 . C2 . 87.82(9) yes C1 . Fe1 . C3 . 86.53(10) yes C2 . Fe1 . C3 . 86.67(11) yes C1 . Fe1 . N7 . 178.83(10) yes C2 . Fe1 . N7 . 92.52(10) yes C3 . Fe1 . N7 . 92.37(11) yes C1 . Fe1 . N9 . 92.45(9) yes C2 . Fe1 . N9 . 90.96(9) yes C3 . Fe1 . N9 . 177.45(10) yes N7 . Fe1 . N9 . 88.66(10) yes C1 . Fe1 . N11 . 90.13(9) yes C2 . Fe1 . N11 . 176.97(10) yes C3 . Fe1 . N11 . 95.44(11) yes N7 . Fe1 . N11 . 89.57(10) yes N9 . Fe1 . N11 . 86.89(10) yes N1 2_555 Fe2 . N2 . 90.33(8) yes N1 2_555 Fe2 . N13 . 85.68(8) yes N2 . Fe2 . N13 . 91.65(9) yes N1 2_555 Fe2 . N15 . 90.65(8) yes N2 . Fe2 . N15 . 178.38(9) yes N13 . Fe2 . N15 . 89.71(9) yes N1 2_555 Fe2 . N17 . 177.95(8) yes N2 . Fe2 . N17 . 87.73(8) yes N13 . Fe2 . N17 . 95.05(8) yes N15 . Fe2 . N17 . 91.27(9) yes N1 2_555 Fe2 . N19 . 90.09(8) yes N2 . Fe2 . N19 . 86.76(9) yes N13 . Fe2 . N19 . 175.47(8) yes N15 . Fe2 . N19 . 91.94(9) yes N17 . Fe2 . N19 . 89.13(8) yes C4 . Fe3 . C5 . 88.26(12) yes C4 . Fe3 . C6 . 88.00(12) yes C5 . Fe3 . C6 . 87.21(12) yes C4 . Fe3 . N21 . 92.16(10) yes C5 . Fe3 . N21 . 91.79(10) yes C6 . Fe3 . N21 . 178.98(11) yes C4 . Fe3 . N23 . 179.78(10) yes C5 . Fe3 . N23 . 91.74(10) yes C6 . Fe3 . N23 . 91.77(10) yes N21 . Fe3 . N23 . 88.06(9) yes C4 . Fe3 . N25 . 91.60(11) yes C5 . Fe3 . N25 . 179.18(10) yes C6 . Fe3 . N25 . 91.98(11) yes N21 . Fe3 . N25 . 89.02(9) yes N23 . Fe3 . N25 . 88.39(10) yes Fe1 . C1 . N1 . 177.9(2) yes Fe1 . C2 . N2 . 178.4(2) yes Fe1 . C3 . N3 . 177.4(3) yes Fe3 . C4 . N4 . 178.7(3) yes Fe3 . C5 . N5 . 178.4(3) yes Fe3 . C6 . N6 . 179.0(3) yes C8 . C7 . N7 . 109.7(4) yes C8 . C7 . H71 . 125.4 no N7 . C7 . H71 . 124.9 no C7 . C8 . C9 . 105.0(3) yes C7 . C8 . H81 . 127.3 no C9 . C8 . H81 . 127.7 no C8 . C9 . N8 . 109.8(4) yes C8 . C9 . H91 . 125.7 no N8 . C9 . H91 . 124.6 no C11 . C10 . N9 . 109.3(3) yes C11 . C10 . H101 . 125.3 no N9 . C10 . H101 . 125.4 no C10 . C11 . C12 . 105.2(3) yes C10 . C11 . H111 . 127.3 no C12 . C11 . H111 . 127.4 no C11 . C12 . N10 . 108.7(3) yes C11 . C12 . H121 . 125.9 no N10 . C12 . H121 . 125.4 no C14 . C13 . N11 . 110.6(3) yes C14 . C13 . H131 . 124.7 no N11 . C13 . H131 . 124.7 no C13 . C14 . C15 . 105.0(3) yes C13 . C14 . H141 . 127.5 no C15 . C14 . H141 . 127.5 no C14 . C15 . N12 . 108.7(3) yes C14 . C15 . H151 . 125.7 no N12 . C15 . H151 . 125.6 no C17 . C16 . N13 . 109.2(3) yes C17 . C16 . H161 . 125.4 no N13 . C16 . H161 . 125.4 no C16 . C17 . N14 . 107.6(3) yes C16 . C17 . H171 . 126.2 no N14 . C17 . H171 . 126.2 no N14 . C18 . H181 . 109.5 no N14 . C18 . H182 . 109.3 no H181 . C18 . H182 . 109.4 no N14 . C18 . H183 . 109.6 no H181 . C18 . H183 . 109.6 no H182 . C18 . H183 . 109.4 no C20 . C19 . N13 . 126.8(2) yes C20 . C19 . N14 . 123.7(2) yes N13 . C19 . N14 . 109.5(2) yes C19 . C20 . C21 . 118.8(2) yes C19 . C20 . O1 . 121.0(3) yes C21 . C20 . O1 . 120.2(3) yes C20 . C21 . N15 . 126.5(2) yes C20 . C21 . N16 . 123.4(2) yes N15 . C21 . N16 . 110.1(2) yes N16 . C22 . H221 . 109.6 no N16 . C22 . H222 . 109.6 no H221 . C22 . H222 . 109.9 no N16 . C22 . H223 . 109.3 no H221 . C22 . H223 . 109.3 no H222 . C22 . H223 . 109.2 no C24 . C23 . N16 . 107.0(3) yes C24 . C23 . H231 . 126.6 no N16 . C23 . H231 . 126.4 no C23 . C24 . N15 . 108.9(3) yes C23 . C24 . H241 . 125.6 no N15 . C24 . H241 . 125.5 no C26 . C25 . N17 . 109.0(3) yes C26 . C25 . H251 . 125.5 no N17 . C25 . H251 . 125.5 no C25 . C26 . N18 . 107.1(3) yes C25 . C26 . H261 . 126.5 no N18 . C26 . H261 . 126.4 no N18 . C27 . H271 . 109.5 no N18 . C27 . H272 . 109.6 no H271 . C27 . H272 . 109.5 no N18 . C27 . H273 . 109.5 no H271 . C27 . H273 . 109.4 no H272 . C27 . H273 . 109.3 no C29 . C28 . N17 . 126.2(2) yes C29 . C28 . N18 . 123.6(2) yes N17 . C28 . N18 . 110.1(2) yes C28 . C29 . C30 . 116.9(2) yes C28 . C29 . O2 . 122.1(3) yes C30 . C29 . O2 . 121.0(3) yes C29 . C30 . N19 . 125.8(2) yes C29 . C30 . N20 . 124.0(2) yes N19 . C30 . N20 . 110.2(2) yes N20 . C31 . H311 . 109.8 no N20 . C31 . H312 . 109.5 no H311 . C31 . H312 . 109.5 no N20 . C31 . H313 . 109.4 no H311 . C31 . H313 . 109.5 no H312 . C31 . H313 . 109.1 no C33 . C32 . N20 . 107.4(2) yes C33 . C32 . H321 . 126.3 no N20 . C32 . H321 . 126.4 no C32 . C33 . N19 . 108.7(3) yes C32 . C33 . H331 . 125.6 no N19 . C33 . H331 . 125.7 no C35 . C34 . N21 . 110.3(3) yes C35 . C34 . H341 . 124.9 no N21 . C34 . H341 . 124.7 no C34 . C35 . C36 . 105.0(3) yes C34 . C35 . H351 . 127.6 no C36 . C35 . H351 . 127.4 no C35 . C36 . N22 . 108.6(3) yes C35 . C36 . H361 . 125.6 no N22 . C36 . H361 . 125.8 no C38 . C37 . N23 . 109.8(3) yes C38 . C37 . H371 . 125.0 no N23 . C37 . H371 . 125.2 no C37 . C38 . C39 . 105.1(3) yes C37 . C38 . H381 . 127.5 no C39 . C38 . H381 . 127.4 no C38 . C39 . N24 . 108.7(3) yes C38 . C39 . H391 . 125.7 no N24 . C39 . H391 . 125.6 no C41 . C40 . N25 . 110.4(3) yes C41 . C40 . H401 . 124.8 no N25 . C40 . H401 . 124.8 no C40 . C41 . C42 . 105.1(3) yes C40 . C41 . H411 . 127.4 no C42 . C41 . H411 . 127.4 no C41 . C42 . N26 . 108.1(3) yes C41 . C42 . H421 . 125.9 no N26 . C42 . H421 . 126.0 no Fe2 2_555 N1 . C1 . 176.27(19) yes Fe2 . N2 . C2 . 171.8(2) yes C7 . N7 . Fe1 . 133.4(3) yes C7 . N7 . N8 . 107.3(3) yes Fe1 . N7 . N8 . 119.2(2) yes N7 . N8 . C9 . 108.2(4) yes N7 . N8 . B1 . 119.3(2) yes C9 . N8 . B1 . 132.3(3) yes C10 . N9 . Fe1 . 132.44(19) yes C10 . N9 . N10 . 107.2(2) yes Fe1 . N9 . N10 . 119.86(18) yes N9 . N10 . C12 . 109.6(3) yes N9 . N10 . B1 . 118.4(2) yes C12 . N10 . B1 . 131.4(3) yes C13 . N11 . Fe1 . 133.6(2) yes C13 . N11 . N12 . 106.7(2) yes Fe1 . N11 . N12 . 119.57(17) yes N11 . N12 . C15 . 109.1(3) yes N11 . N12 . B1 . 118.6(2) yes C15 . N12 . B1 . 131.8(3) yes C16 . N13 . C19 . 106.3(2) yes C16 . N13 . Fe2 . 125.64(18) yes C19 . N13 . Fe2 . 125.57(17) yes C18 . N14 . C19 . 129.0(3) yes C18 . N14 . C17 . 123.6(3) yes C19 . N14 . C17 . 107.4(2) yes C24 . N15 . C21 . 106.3(2) yes C24 . N15 . Fe2 . 125.76(19) yes C21 . N15 . Fe2 . 127.51(18) yes C22 . N16 . C21 . 128.5(3) yes C22 . N16 . C23 . 123.8(3) yes C21 . N16 . C23 . 107.7(2) yes C25 . N17 . C28 . 106.6(2) yes C25 . N17 . Fe2 . 127.34(18) yes C28 . N17 . Fe2 . 124.97(17) yes C27 . N18 . C28 . 127.9(3) yes C27 . N18 . C26 . 124.8(3) yes C28 . N18 . C26 . 107.3(2) yes C33 . N19 . C30 . 106.7(2) yes C33 . N19 . Fe2 . 127.10(17) yes C30 . N19 . Fe2 . 125.77(17) yes C31 . N20 . C30 . 128.0(3) yes C31 . N20 . C32 . 124.7(3) yes C30 . N20 . C32 . 107.1(2) yes C34 . N21 . Fe3 . 133.63(19) yes C34 . N21 . N22 . 106.8(2) yes Fe3 . N21 . N22 . 119.52(16) yes N21 . N22 . C36 . 109.2(2) yes N21 . N22 . B2 . 118.4(2) yes C36 . N22 . B2 . 132.3(2) yes C37 . N23 . Fe3 . 133.7(2) yes C37 . N23 . N24 . 107.4(2) yes Fe3 . N23 . N24 . 118.84(18) yes N23 . N24 . C39 . 109.0(2) yes N23 . N24 . B2 . 119.3(2) yes C39 . N24 . B2 . 131.7(2) yes C40 . N25 . Fe3 . 133.7(2) yes C40 . N25 . N26 . 106.9(2) yes Fe3 . N25 . N26 . 119.40(17) yes N25 . N26 . C42 . 109.4(3) yes N25 . N26 . B2 . 118.6(2) yes C42 . N26 . B2 . 131.9(3) yes N10 . B1 . N8 . 107.1(2) yes N10 . B1 . N12 . 106.1(3) yes N8 . B1 . N12 . 107.5(3) yes N10 . B1 . H1 . 108.3 no N8 . B1 . H1 . 115.0 no N12 . B1 . H1 . 112.4 no N22 . B2 . N24 . 106.6(2) yes N22 . B2 . N26 . 107.6(2) yes N24 . B2 . N26 . 107.2(2) yes N22 . B2 . H2 . 111.8 no N24 . B2 . H2 . 111.9 no N26 . B2 . H2 . 111.5 no