# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2073921'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 Cl F3 Fe3 N O5 S'
_chemical_formula_weight         823.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9821(11)
_cell_length_b                   15.0395(12)
_cell_length_c                   14.8640(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.152(3)
_cell_angle_gamma                90
_cell_volume                     3094.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.3105
_cell_measurement_theta_max      26.398

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.606
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4454
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1850 (selected reflections only, before parameter refinement)
 R(int) =  0.0693 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41387
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.936
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6091
_reflns_number_gt                4686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+1.7824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6091
_refine_ls_number_parameters     441
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33899(3) 0.54873(3) 0.86751(3) 0.01461(13) Uani 1 1 d . . . . .
Fe2 Fe 0.22967(3) 0.43790(3) 0.77130(3) 0.01483(13) Uani 1 1 d . . . . .
Fe3 Fe 0.12869(3) 0.68352(3) 0.60231(3) 0.01551(14) Uani 1 1 d . . . . .
C1 C 0.3229(2) 0.4142(2) 0.6998(2) 0.0152(7) Uani 1 1 d . . . . .
N1 N 0.37458(19) 0.3531(2) 0.66759(19) 0.0166(6) Uani 1 1 d . . . . .
C2 C 0.2943(2) 0.5022(2) 0.6722(2) 0.0145(7) Uani 1 1 d . . . . .
H2 H 0.2547 0.5088 0.6111 0.017 Uiso 1 1 calc R U . . .
C3 C 0.2747(2) 0.5623(2) 0.7409(2) 0.0137(7) Uani 1 1 d . . . . .
C4 C 0.3731(3) 0.2602(3) 0.6992(3) 0.0255(8) Uani 1 1 d . . . . .
H4A H 0.3513 0.2585 0.7590 0.038 Uiso 1 1 calc R U . . .
H4B H 0.4382 0.2349 0.7037 0.038 Uiso 1 1 calc R U . . .
H4C H 0.3287 0.2253 0.6559 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4234(2) 0.3680(2) 0.5895(2) 0.0162(7) Uani 1 1 d . . . . .
C6 C 0.5239(2) 0.3742(2) 0.6006(2) 0.0205(8) Uani 1 1 d D . . . .
C7 C 0.5684(2) 0.3881(3) 0.5230(3) 0.0237(8) Uani 1 1 d . . . . .
H7 H 0.6367 0.3928 0.5288 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5145(3) 0.3949(3) 0.4389(3) 0.0261(9) Uani 1 1 d . . . . .
H8 H 0.5458 0.4062 0.3873 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4153(3) 0.3857(2) 0.4282(2) 0.0225(8) Uani 1 1 d . . . . .
H9 H 0.3785 0.3887 0.3694 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3698(2) 0.3719(2) 0.5042(2) 0.0202(8) Uani 1 1 d D . . . .
Cl1 Cl 0.24582(10) 0.36077(19) 0.4912(2) 0.0251(5) Uani 0.748(4) 1 d D . P A 1
C21 C 0.5801(16) 0.3704(18) 0.6942(11) 0.0284(14) Uani 0.748(4) 1 d D . P A 1
H21A H 0.6493 0.3756 0.6903 0.043 Uiso 0.748(4) 1 calc R U P A 1
H21B H 0.5601 0.4194 0.7308 0.043 Uiso 0.748(4) 1 calc R U P A 1
H21C H 0.5677 0.3136 0.7227 0.043 Uiso 0.748(4) 1 calc R U P A 1
Cl2 Cl 0.5943(10) 0.3639(12) 0.7026(8) 0.0284(14) Uani 0.252(4) 1 d D . P A 2
C31 C 0.2629(13) 0.352(3) 0.493(3) 0.0251(5) Uani 0.252(4) 1 d D . P A 2
H31A H 0.2358 0.3578 0.4283 0.038 Uiso 0.252(4) 1 calc R U P A 2
H31B H 0.2527 0.2914 0.5132 0.038 Uiso 0.252(4) 1 calc R U P A 2
H31C H 0.2307 0.3943 0.5287 0.038 Uiso 0.252(4) 1 calc R U P A 2
C11 C 0.4479(2) 0.5506(2) 0.8210(2) 0.0176(7) Uani 1 1 d . . . . .
C12 C 0.3396(2) 0.4224(3) 0.8692(2) 0.0178(7) Uani 1 1 d . . . . .
O11 O 0.51895(17) 0.55581(19) 0.79147(18) 0.0265(6) Uani 1 1 d . . . . .
O12 O 0.37950(18) 0.36283(18) 0.90739(17) 0.0243(6) Uani 1 1 d . . . . .
C101 C 0.3910(3) 0.5726(3) 1.0056(2) 0.0231(8) Uani 1 1 d . . . . .
H101 H 0.4488 0.5441 1.0415 0.028 Uiso 1 1 calc R U . . .
C102 C 0.3907(3) 0.6530(3) 0.9559(2) 0.0235(8) Uani 1 1 d . . . . .
H102 H 0.4483 0.6911 0.9507 0.028 Uiso 1 1 calc R U . . .
C103 C 0.2947(3) 0.6724(3) 0.9190(2) 0.0232(8) Uani 1 1 d . . . . .
H103 H 0.2725 0.7259 0.8819 0.028 Uiso 1 1 calc R U . . .
C104 C 0.2350(3) 0.6033(3) 0.9434(2) 0.0237(8) Uani 1 1 d . . . . .
H104 H 0.1632 0.5995 0.9275 0.028 Uiso 1 1 calc R U . . .
C105 C 0.2957(3) 0.5411(3) 0.9973(2) 0.0228(8) Uani 1 1 d . . . . .
H105 H 0.2737 0.4863 1.0264 0.027 Uiso 1 1 calc R U . . .
C201 C 0.0791(3) 0.4579(3) 0.7683(3) 0.0326(10) Uani 1 1 d . U . . .
H201 H 0.0442 0.5160 0.7600 0.039 Uiso 1 1 calc R U . . .
C202 C 0.1173(3) 0.4193(4) 0.8506(3) 0.0403(11) Uani 1 1 d . U . . .
H202 H 0.1143 0.4439 0.9126 0.048 Uiso 1 1 calc R U . . .
C203 C 0.1589(3) 0.3359(4) 0.8293(4) 0.0514(14) Uani 1 1 d . U . . .
H203 H 0.1895 0.2911 0.8742 0.062 Uiso 1 1 calc R U . . .
C204 C 0.1429(3) 0.3259(3) 0.7363(4) 0.0424(11) Uani 1 1 d . U . . .
H204 H 0.1608 0.2730 0.7015 0.051 Uiso 1 1 calc R U . . .
C205 C 0.0961(3) 0.3999(3) 0.7002(3) 0.0341(10) Uani 1 1 d . U . . .
H205 H 0.0754 0.4102 0.6338 0.041 Uiso 1 1 calc R U . . .
C301 C 0.2281(2) 0.6471(2) 0.7119(2) 0.0147(7) Uani 1 1 d . . . . .
C302 C 0.1443(2) 0.6881(2) 0.7408(2) 0.0172(7) Uani 1 1 d . . . . .
H302 H 0.1002 0.6597 0.7798 0.021 Uiso 1 1 calc R U . . .
C303 C 0.1346(2) 0.7751(2) 0.7043(2) 0.0196(7) Uani 1 1 d . . . . .
H303 H 0.0824 0.8184 0.7131 0.023 Uiso 1 1 calc R U . . .
C304 C 0.2106(2) 0.7903(2) 0.6518(2) 0.0175(7) Uani 1 1 d . . . . .
H304 H 0.2215 0.8459 0.6177 0.021 Uiso 1 1 calc R U . . .
C305 C 0.2679(2) 0.7112(2) 0.6558(2) 0.0158(7) Uani 1 1 d . . . . .
H305 H 0.3259 0.7020 0.6245 0.019 Uiso 1 1 calc R U . . .
C311 C -0.0047(2) 0.7014(3) 0.5295(3) 0.0268(9) Uani 1 1 d . . . . .
H311 H -0.0543 0.7453 0.5433 0.032 Uiso 1 1 calc R U . . .
C312 C 0.0663(3) 0.7161(3) 0.4731(3) 0.0291(9) Uani 1 1 d . . . . .
H312 H 0.0765 0.7727 0.4403 0.035 Uiso 1 1 calc R U . . .
C313 C 0.1205(3) 0.6381(3) 0.4712(3) 0.0324(10) Uani 1 1 d . . . . .
H313 H 0.1764 0.6295 0.4369 0.039 Uiso 1 1 calc R U . . .
C314 C 0.0840(3) 0.5748(3) 0.5259(3) 0.0321(10) Uani 1 1 d . . . . .
H314 H 0.1086 0.5128 0.5369 0.039 Uiso 1 1 calc R U . . .
C315 C 0.0057(3) 0.6135(3) 0.5627(3) 0.0284(9) Uani 1 1 d . . . . .
H315 H -0.0355 0.5837 0.6036 0.034 Uiso 1 1 calc R U . . .
C401 C 0.8117(3) 0.5515(3) 0.7749(3) 0.0244(8) Uani 1 1 d . . . . .
F1 F 0.72677(16) 0.5181(2) 0.78870(18) 0.0455(7) Uani 1 1 d . . . . .
F2 F 0.85242(17) 0.49299(17) 0.72504(16) 0.0373(6) Uani 1 1 d . . . . .
F3 F 0.7926(2) 0.62392(19) 0.72384(17) 0.0487(7) Uani 1 1 d . . . . .
S1 S 0.88626(6) 0.57833(7) 0.88141(6) 0.0223(2) Uani 1 1 d . . . . .
O101 O 0.8995(2) 0.4931(2) 0.92499(19) 0.0345(7) Uani 1 1 d . . . . .
O102 O 0.82565(19) 0.6399(2) 0.92176(19) 0.0319(7) Uani 1 1 d . . . . .
O103 O 0.97102(19) 0.6165(2) 0.8524(2) 0.0346(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C11 1.759(3) . ?
Fe1 C12 1.901(4) . ?
Fe1 C3 1.977(3) . ?
Fe1 C105 2.106(3) . ?
Fe1 C102 2.107(4) . ?
Fe1 C101 2.109(4) . ?
Fe1 C104 2.127(3) . ?
Fe1 C103 2.136(4) . ?
Fe1 Fe2 2.5574(7) . ?
Fe2 C1 1.829(3) . ?
Fe2 C12 1.974(4) . ?
Fe2 C3 2.045(3) . ?
Fe2 C2 2.073(3) . ?
Fe2 C203 2.079(4) . ?
Fe2 C205 2.091(4) . ?
Fe2 C204 2.098(4) . ?
Fe2 C202 2.112(4) . ?
Fe2 C201 2.120(4) . ?
Fe3 C315 2.032(4) . ?
Fe3 C311 2.037(4) . ?
Fe3 C314 2.038(4) . ?
Fe3 C305 2.039(3) . ?
Fe3 C302 2.040(3) . ?
Fe3 C303 2.041(4) . ?
Fe3 C304 2.048(3) . ?
Fe3 C313 2.053(4) . ?
Fe3 C312 2.054(4) . ?
Fe3 C301 2.060(3) . ?
C1 N1 1.303(4) . ?
C1 C2 1.424(5) . ?
N1 C5 1.445(4) . ?
N1 C4 1.475(5) . ?
C2 C3 1.420(5) . ?
C2 H2 1.0000 . ?
C3 C301 1.468(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.379(5) . ?
C5 C6 1.396(4) . ?
C6 C7 1.402(5) . ?
C6 C21 1.499(13) . ?
C6 Cl2 1.692(10) . ?
C7 C8 1.368(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(5) . ?
C9 H9 0.9500 . ?
C10 C31 1.511(18) . ?
C10 Cl1 1.726(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C11 O11 1.145(4) . ?
C12 O12 1.160(4) . ?
C101 C105 1.403(5) . ?
C101 C102 1.416(5) . ?
C101 H101 1.0000 . ?
C102 C103 1.407(5) . ?
C102 H102 1.0000 . ?
C103 C104 1.412(5) . ?
C103 H103 1.0000 . ?
C104 C105 1.429(5) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C205 1.381(6) . ?
C201 C202 1.390(6) . ?
C201 H201 1.0000 . ?
C202 C203 1.437(7) . ?
C202 H202 1.0000 . ?
C203 C204 1.378(7) . ?
C203 H203 1.0000 . ?
C204 C205 1.363(7) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C301 C305 1.438(5) . ?
C301 C302 1.442(4) . ?
C302 C303 1.416(5) . ?
C302 H302 1.0000 . ?
C303 C304 1.423(5) . ?
C303 H303 1.0000 . ?
C304 C305 1.431(5) . ?
C304 H304 1.0000 . ?
C305 H305 1.0000 . ?
C311 C312 1.405(5) . ?
C311 C315 1.411(6) . ?
C311 H311 1.0000 . ?
C312 C313 1.399(6) . ?
C312 H312 1.0000 . ?
C313 C314 1.395(6) . ?
C313 H313 1.0000 . ?
C314 C315 1.417(6) . ?
C314 H314 1.0000 . ?
C315 H315 1.0000 . ?
C401 F2 1.330(4) . ?
C401 F1 1.331(4) . ?
C401 F3 1.333(5) . ?
C401 S1 1.813(4) . ?
S1 O101 1.436(3) . ?
S1 O103 1.437(3) . ?
S1 O102 1.442(3) . ?

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_3
_geom_angle_publ_flag
C11 Fe1 C12 91.10(15) . . ?
C11 Fe1 C3 85.81(14) . . ?
C12 Fe1 C3 96.67(15) . . ?
C11 Fe1 C105 137.56(15) . . ?
C12 Fe1 C105 86.29(15) . . ?
C3 Fe1 C105 136.59(14) . . ?
C11 Fe1 C102 89.61(15) . . ?
C12 Fe1 C102 137.38(15) . . ?
C3 Fe1 C102 125.86(15) . . ?
C105 Fe1 C102 65.59(15) . . ?
C11 Fe1 C101 100.42(15) . . ?
C12 Fe1 C101 99.07(15) . . ?
C3 Fe1 C101 162.92(15) . . ?
C105 Fe1 C101 38.91(14) . . ?
C102 Fe1 C101 39.26(15) . . ?
C11 Fe1 C104 153.71(16) . . ?
C12 Fe1 C104 112.39(15) . . ?
C3 Fe1 C104 102.25(13) . . ?
C105 Fe1 C104 39.45(14) . . ?
C102 Fe1 C104 65.27(15) . . ?
C101 Fe1 C104 65.50(14) . . ?
C11 Fe1 C103 115.95(16) . . ?
C12 Fe1 C103 150.10(14) . . ?
C3 Fe1 C103 97.75(14) . . ?
C105 Fe1 C103 65.37(15) . . ?
C102 Fe1 C103 38.72(14) . . ?
C101 Fe1 C103 65.20(14) . . ?
C104 Fe1 C103 38.68(15) . . ?
C11 Fe1 Fe2 105.85(12) . . ?
C12 Fe1 Fe2 49.95(11) . . ?
C3 Fe1 Fe2 51.71(10) . . ?
C105 Fe1 Fe2 104.50(11) . . ?
C102 Fe1 Fe2 163.51(10) . . ?
C101 Fe1 Fe2 138.74(11) . . ?
C104 Fe1 Fe2 98.57(11) . . ?
C103 Fe1 Fe2 125.95(10) . . ?
C1 Fe2 C12 82.00(13) . . ?
C1 Fe2 C3 77.46(14) . . ?
C12 Fe2 C3 92.25(14) . . ?
C1 Fe2 C2 42.24(14) . . ?
C12 Fe2 C2 101.90(13) . . ?
C3 Fe2 C2 40.34(13) . . ?
C1 Fe2 C203 121.2(2) . . ?
C12 Fe2 C203 88.49(17) . . ?
C3 Fe2 C203 161.2(2) . . ?
C2 Fe2 C203 157.0(2) . . ?
C1 Fe2 C205 108.19(15) . . ?
C12 Fe2 C205 152.41(17) . . ?
C3 Fe2 C205 114.78(16) . . ?
C2 Fe2 C205 102.50(15) . . ?
C203 Fe2 C205 64.17(18) . . ?
C1 Fe2 C204 97.72(16) . . ?
C12 Fe2 C204 116.75(19) . . ?
C3 Fe2 C204 149.90(18) . . ?
C2 Fe2 C204 119.55(17) . . ?
C203 Fe2 C204 38.5(2) . . ?
C205 Fe2 C204 37.96(19) . . ?
C1 Fe2 C202 161.08(19) . . ?
C12 Fe2 C202 97.84(16) . . ?
C3 Fe2 C202 121.38(17) . . ?
C2 Fe2 C202 153.11(18) . . ?
C203 Fe2 C202 40.1(2) . . ?
C205 Fe2 C202 64.14(16) . . ?
C204 Fe2 C202 65.32(18) . . ?
C1 Fe2 C201 143.32(16) . . ?
C12 Fe2 C201 134.35(15) . . ?
C3 Fe2 C201 101.60(14) . . ?
C2 Fe2 C201 116.77(15) . . ?
C203 Fe2 C201 65.40(17) . . ?
C205 Fe2 C201 38.29(16) . . ?
C204 Fe2 C201 64.61(17) . . ?
C202 Fe2 C201 38.34(17) . . ?
C1 Fe2 Fe1 91.89(11) . . ?
C12 Fe2 Fe1 47.48(11) . . ?
C3 Fe2 Fe1 49.36(9) . . ?
C2 Fe2 Fe1 78.87(10) . . ?
C203 Fe2 Fe1 122.09(17) . . ?
C205 Fe2 Fe1 151.75(13) . . ?
C204 Fe2 Fe1 160.20(16) . . ?
C202 Fe2 Fe1 101.97(12) . . ?
C201 Fe2 Fe1 115.61(12) . . ?
C315 Fe3 C311 40.59(16) . . ?
C315 Fe3 C314 40.77(16) . . ?
C311 Fe3 C314 67.94(16) . . ?
C315 Fe3 C305 160.28(16) . . ?
C311 Fe3 C305 158.75(16) . . ?
C314 Fe3 C305 125.57(15) . . ?
C315 Fe3 C302 105.95(15) . . ?
C311 Fe3 C302 119.38(14) . . ?
C314 Fe3 C302 124.75(17) . . ?
C305 Fe3 C302 68.89(13) . . ?
C315 Fe3 C303 120.54(15) . . ?
C311 Fe3 C303 104.06(15) . . ?
C314 Fe3 C303 158.80(17) . . ?
C305 Fe3 C303 68.70(13) . . ?
C302 Fe3 C303 40.61(14) . . ?
C315 Fe3 C304 156.63(16) . . ?
C311 Fe3 C304 120.70(15) . . ?
C314 Fe3 C304 160.26(16) . . ?
C305 Fe3 C304 41.00(13) . . ?
C302 Fe3 C304 68.70(14) . . ?
C303 Fe3 C304 40.72(13) . . ?
C315 Fe3 C313 67.78(15) . . ?
C311 Fe3 C313 67.40(15) . . ?
C314 Fe3 C313 39.88(18) . . ?
C305 Fe3 C313 111.10(14) . . ?
C302 Fe3 C313 162.31(17) . . ?
C303 Fe3 C313 156.97(17) . . ?
C304 Fe3 C313 123.71(16) . . ?
C315 Fe3 C312 67.84(15) . . ?
C311 Fe3 C312 40.17(15) . . ?
C314 Fe3 C312 67.30(17) . . ?
C305 Fe3 C312 124.88(14) . . ?
C302 Fe3 C312 155.00(16) . . ?
C303 Fe3 C312 120.03(17) . . ?
C304 Fe3 C312 106.89(15) . . ?
C313 Fe3 C312 39.84(17) . . ?
C315 Fe3 C301 122.66(15) . . ?
C311 Fe3 C301 156.84(15) . . ?
C314 Fe3 C301 110.27(15) . . ?
C305 Fe3 C301 41.07(13) . . ?
C302 Fe3 C301 41.18(12) . . ?
C303 Fe3 C301 68.95(14) . . ?
C304 Fe3 C301 69.18(14) . . ?
C313 Fe3 C301 127.08(15) . . ?
C312 Fe3 C301 162.35(14) . . ?
N1 C1 C2 134.2(3) . . ?
N1 C1 Fe2 146.0(3) . . ?
C2 C1 Fe2 78.07(19) . . ?
C1 N1 C5 122.4(3) . . ?
C1 N1 C4 121.2(3) . . ?
C5 N1 C4 115.6(3) . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 Fe2 68.77(18) . . ?
C1 C2 Fe2 59.69(17) . . ?
C3 C2 H2 116.8 . . ?
C1 C2 H2 116.8 . . ?
Fe2 C2 H2 116.8 . . ?
C2 C3 C301 117.7(3) . . ?
C2 C3 Fe1 120.7(2) . . ?
C301 C3 Fe1 119.5(2) . . ?
C2 C3 Fe2 70.9(2) . . ?
C301 C3 Fe2 136.2(2) . . ?
Fe1 C3 Fe2 78.93(12) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 120.8(3) . . ?
C10 C5 N1 119.3(3) . . ?
C6 C5 N1 119.9(3) . . ?
C5 C6 C7 118.0(3) . . ?
C5 C6 C21 119.6(10) . . ?
C7 C6 C21 122.4(10) . . ?
C5 C6 Cl2 123.2(6) . . ?
C7 C6 Cl2 118.8(6) . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C5 C10 C9 120.2(3) . . ?
C5 C10 C31 119.7(18) . . ?
C9 C10 C31 119.8(18) . . ?
C5 C10 Cl1 120.3(3) . . ?
C9 C10 Cl1 119.5(3) . . ?
C6 C21 H21A 109.5 . . ?
C6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C31 H31A 109.5 . . ?
C10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O11 C11 Fe1 177.0(3) . . ?
O12 C12 Fe1 141.1(3) . . ?
O12 C12 Fe2 136.3(3) . . ?
Fe1 C12 Fe2 82.58(15) . . ?
C105 C101 C102 108.0(3) . . ?
C105 C101 Fe1 70.4(2) . . ?
C102 C101 Fe1 70.3(2) . . ?
C105 C101 H101 126.0 . . ?
C102 C101 H101 126.0 . . ?
Fe1 C101 H101 126.0 . . ?
C103 C102 C101 108.2(3) . . ?
C103 C102 Fe1 71.8(2) . . ?
C101 C102 Fe1 70.4(2) . . ?
C103 C102 H102 125.9 . . ?
C101 C102 H102 125.9 . . ?
Fe1 C102 H102 125.9 . . ?
C102 C103 C104 108.2(3) . . ?
C102 C103 Fe1 69.5(2) . . ?
C104 C103 Fe1 70.3(2) . . ?
C102 C103 H103 125.9 . . ?
C104 C103 H103 125.9 . . ?
Fe1 C103 H103 125.9 . . ?
C103 C104 C105 107.5(3) . . ?
C103 C104 Fe1 71.01(19) . . ?
C105 C104 Fe1 69.45(19) . . ?
C103 C104 H104 126.2 . . ?
C105 C104 H104 126.2 . . ?
Fe1 C104 H104 126.2 . . ?
C101 C105 C104 108.0(3) . . ?
C101 C105 Fe1 70.7(2) . . ?
C104 C105 Fe1 71.09(19) . . ?
C101 C105 H105 126.0 . . ?
C104 C105 H105 126.0 . . ?
Fe1 C105 H105 126.0 . . ?
C205 C201 C202 107.3(4) . . ?
C205 C201 Fe2 69.7(2) . . ?
C202 C201 Fe2 70.5(2) . . ?
C205 C201 H201 126.3 . . ?
C202 C201 H201 126.3 . . ?
Fe2 C201 H201 126.3 . . ?
C201 C202 C203 106.7(4) . . ?
C201 C202 Fe2 71.1(2) . . ?
C203 C202 Fe2 68.7(2) . . ?
C201 C202 H202 126.6 . . ?
C203 C202 H202 126.6 . . ?
Fe2 C202 H202 126.6 . . ?
C204 C203 C202 107.6(4) . . ?
C204 C203 Fe2 71.5(3) . . ?
C202 C203 Fe2 71.2(2) . . ?
C204 C203 H203 126.1 . . ?
C202 C203 H203 126.1 . . ?
Fe2 C203 H203 126.1 . . ?
C205 C204 C203 107.8(4) . . ?
C205 C204 Fe2 70.7(2) . . ?
C203 C204 Fe2 70.0(3) . . ?
C205 C204 H204 126.1 . . ?
C203 C204 H204 126.1 . . ?
Fe2 C204 H204 126.1 . . ?
C204 C205 C201 110.5(4) . . ?
C204 C205 Fe2 71.3(3) . . ?
C201 C205 Fe2 72.0(2) . . ?
C204 C205 H205 124.7 . . ?
C201 C205 H205 124.7 . . ?
Fe2 C205 H205 124.7 . . ?
C305 C301 C302 106.5(3) . . ?
C305 C301 C3 124.1(3) . . ?
C302 C301 C3 129.0(3) . . ?
C305 C301 Fe3 68.66(19) . . ?
C302 C301 Fe3 68.67(18) . . ?
C3 C301 Fe3 133.2(2) . . ?
C303 C302 C301 108.6(3) . . ?
C303 C302 Fe3 69.7(2) . . ?
C301 C302 Fe3 70.15(18) . . ?
C303 C302 H302 125.7 . . ?
C301 C302 H302 125.7 . . ?
Fe3 C302 H302 125.7 . . ?
C302 C303 C304 108.7(3) . . ?
C302 C303 Fe3 69.7(2) . . ?
C304 C303 Fe3 69.9(2) . . ?
C302 C303 H303 125.7 . . ?
C304 C303 H303 125.7 . . ?
Fe3 C303 H303 125.7 . . ?
C303 C304 C305 107.5(3) . . ?
C303 C304 Fe3 69.4(2) . . ?
C305 C304 Fe3 69.15(19) . . ?
C303 C304 H304 126.2 . . ?
C305 C304 H304 126.2 . . ?
Fe3 C304 H304 126.2 . . ?
C304 C305 C301 108.7(3) . . ?
C304 C305 Fe3 69.84(19) . . ?
C301 C305 Fe3 70.27(18) . . ?
C304 C305 H305 125.6 . . ?
C301 C305 H305 125.6 . . ?
Fe3 C305 H305 125.6 . . ?
C312 C311 C315 108.1(3) . . ?
C312 C311 Fe3 70.5(2) . . ?
C315 C311 Fe3 69.5(2) . . ?
C312 C311 H311 125.9 . . ?
C315 C311 H311 125.9 . . ?
Fe3 C311 H311 125.9 . . ?
C313 C312 C311 108.1(4) . . ?
C313 C312 Fe3 70.1(2) . . ?
C311 C312 Fe3 69.3(2) . . ?
C313 C312 H312 126.0 . . ?
C311 C312 H312 126.0 . . ?
Fe3 C312 H312 126.0 . . ?
C314 C313 C312 108.4(3) . . ?
C314 C313 Fe3 69.5(2) . . ?
C312 C313 Fe3 70.1(2) . . ?
C314 C313 H313 125.8 . . ?
C312 C313 H313 125.8 . . ?
Fe3 C313 H313 125.8 . . ?
C313 C314 C315 108.2(4) . . ?
C313 C314 Fe3 70.7(2) . . ?
C315 C314 Fe3 69.4(2) . . ?
C313 C314 H314 125.9 . . ?
C315 C314 H314 125.9 . . ?
Fe3 C314 H314 125.9 . . ?
C311 C315 C314 107.2(3) . . ?
C311 C315 Fe3 69.9(2) . . ?
C314 C315 Fe3 69.8(2) . . ?
C311 C315 H315 126.4 . . ?
C314 C315 H315 126.4 . . ?
Fe3 C315 H315 126.4 . . ?
F2 C401 F1 107.3(3) . . ?
F2 C401 F3 106.9(3) . . ?
F1 C401 F3 106.6(3) . . ?
F2 C401 S1 113.3(3) . . ?
F1 C401 S1 111.4(3) . . ?
F3 C401 S1 111.1(3) . . ?
O101 S1 O103 115.63(18) . . ?
O101 S1 O102 115.56(17) . . ?
O103 S1 O102 115.27(18) . . ?
O101 S1 C401 102.50(19) . . ?
O103 S1 C401 102.91(17) . . ?
O102 S1 C401 101.94(17) . . ?

_refine_diff_density_max         1.045
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.129

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2073922'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Fe3 N2 O2'
_chemical_formula_weight         590.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9211(7)
_cell_length_b                   18.5237(13)
_cell_length_c                   13.2560(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.731(2)
_cell_angle_gamma                90
_cell_volume                     2427.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.199
_cell_measurement_theta_max      27.110

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.798
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5021
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1423 (selected reflections only, before parameter refinement)
 R(int) =  0.0762 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30955
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4770
_reflns_number_gt                4166
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0855P)²+2.4719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4770
_refine_ls_number_parameters     318
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.31553(4) 0.85082(2) 0.36599(3) 0.00911(14) Uani 1 1 d . . . . .
Fe2 Fe 0.57007(4) 0.83326(2) 0.38425(3) 0.00878(14) Uani 1 1 d . . . . .
Fe3 Fe 0.46417(4) 0.59473(2) 0.33165(3) 0.00934(14) Uani 1 1 d . . . . .
N1 N 0.5131(3) 0.89596(14) 0.1685(2) 0.0117(6) Uani 1 1 d . . . . .
N2 N 0.8396(3) 0.82792(15) 0.1886(2) 0.0177(6) Uani 1 1 d . . . . .
O11 O 0.2155(2) 0.88902(14) 0.16122(18) 0.0215(6) Uani 1 1 d . . . . .
O12 O 0.4742(2) 0.98198(12) 0.37315(17) 0.0152(5) Uani 1 1 d . . . . .
C11 C 0.2672(3) 0.87484(17) 0.2388(3) 0.0139(7) Uani 1 1 d . . . . .
C12 C 0.4623(3) 0.91873(17) 0.3703(2) 0.0103(6) Uani 1 1 d . . . . .
C3 C 0.4213(3) 0.76932(16) 0.3200(2) 0.0083(6) Uani 1 1 d . U . . .
C2 C 0.5281(3) 0.77509(16) 0.2561(2) 0.0097(6) Uani 1 1 d . . . . .
H2 H 0.5837 0.7307 0.2483 0.012 Uiso 1 1 calc R U . . .
C1 C 0.5885(3) 0.84300(16) 0.2303(2) 0.0105(6) Uani 1 1 d . . . . .
C4 C 0.5833(3) 0.96501(18) 0.1635(3) 0.0171(7) Uani 1 1 d . . . . .
H4A H 0.6173 0.9799 0.2319 0.026 Uiso 1 1 calc R U . . .
H4B H 0.5204 1.0016 0.1341 0.026 Uiso 1 1 calc R U . . .
H4C H 0.6592 0.9599 0.1212 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4778(4) 0.86850(19) 0.0662(2) 0.0168(7) Uani 1 1 d . . . . .
H5A H 0.5604 0.8621 0.0314 0.025 Uiso 1 1 calc R U . . .
H5B H 0.4181 0.9030 0.0286 0.025 Uiso 1 1 calc R U . . .
H5C H 0.4314 0.8220 0.0702 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7293(3) 0.83431(16) 0.2063(2) 0.0116(7) Uani 1 1 d . . . . .
C7 C 0.1087(3) 0.85571(18) 0.3877(3) 0.0159(7) Uani 1 1 d . . . . .
H7 H 0.0332 0.8578 0.3330 0.019 Uiso 1 1 calc R U . . .
C8 C 0.1620(3) 0.79213(18) 0.4354(3) 0.0167(7) Uani 1 1 d . . . . .
H8 H 0.1324 0.7416 0.4190 0.020 Uiso 1 1 calc R U . . .
C13 C 0.2631(3) 0.81285(19) 0.5104(3) 0.0168(7) Uani 1 1 d . . . . .
H13 H 0.3184 0.7795 0.5564 0.020 Uiso 1 1 calc R U . . .
C14 C 0.2720(4) 0.88988(19) 0.5105(3) 0.0175(7) Uani 1 1 d . . . . .
H14 H 0.3332 0.9199 0.5572 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1757(3) 0.91595(18) 0.4351(3) 0.0153(7) Uani 1 1 d . . . . .
H15 H 0.1558 0.9679 0.4194 0.018 Uiso 1 1 calc R U . . .
C21 C 0.6637(3) 0.76235(19) 0.4935(2) 0.0173(7) Uani 1 1 d . . . . .
H21 H 0.6422 0.7100 0.5013 0.021 Uiso 1 1 calc R U . . .
C22 C 0.7592(3) 0.79154(18) 0.4307(3) 0.0156(7) Uani 1 1 d . . . . .
H22 H 0.8184 0.7632 0.3878 0.019 Uiso 1 1 calc R U . . .
C23 C 0.7603(3) 0.86824(18) 0.4426(3) 0.0168(7) Uani 1 1 d . . . . .
H23 H 0.8203 0.9031 0.4102 0.020 Uiso 1 1 calc R U . . .
C24 C 0.6642(4) 0.88506(19) 0.5113(3) 0.0189(7) Uani 1 1 d . . . . .
H24 H 0.6426 0.9346 0.5352 0.023 Uiso 1 1 calc R U . . .
C25 C 0.6053(4) 0.8198(2) 0.5428(3) 0.0195(7) Uani 1 1 d . . . . .
H25 H 0.5342 0.8156 0.5918 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3725(3) 0.69525(17) 0.3355(2) 0.0100(6) Uani 1 1 d . . . . .
C32 C 0.3557(3) 0.65495(17) 0.4258(2) 0.0116(6) Uani 1 1 d . . . . .
H32 H 0.3870 0.6702 0.4963 0.014 Uiso 1 1 calc R U . . .
C33 C 0.2865(3) 0.58955(17) 0.3982(3) 0.0150(7) Uani 1 1 d . . . . .
H33 H 0.2605 0.5512 0.4460 0.018 Uiso 1 1 calc R U . . .
C34 C 0.2604(3) 0.58826(18) 0.2909(3) 0.0167(7) Uani 1 1 d . . . . .
H34 H 0.2133 0.5489 0.2501 0.020 Uiso 1 1 calc R U . . .
C35 C 0.3159(3) 0.65269(17) 0.2522(3) 0.0128(7) Uani 1 1 d . . . . .
H35 H 0.3146 0.6662 0.1791 0.015 Uiso 1 1 calc R U . . .
C36 C 0.6389(3) 0.56245(17) 0.4118(2) 0.0143(7) Uani 1 1 d . . . . .
H36 H 0.6656 0.5729 0.4848 0.017 Uiso 1 1 calc R U . . .
C37 C 0.5638(3) 0.50143(17) 0.3731(3) 0.0144(7) Uani 1 1 d . . . . .
H37 H 0.5284 0.4614 0.4141 0.017 Uiso 1 1 calc R U . . .
C38 C 0.5482(4) 0.50769(18) 0.2669(3) 0.0186(7) Uani 1 1 d . . . . .
H38 H 0.4990 0.4727 0.2196 0.022 Uiso 1 1 calc R U . . .
C39 C 0.6126(4) 0.57154(19) 0.2382(3) 0.0186(7) Uani 1 1 d . . . . .
H39 H 0.6178 0.5896 0.1676 0.022 Uiso 1 1 calc R U . . .
C40 C 0.6698(3) 0.60519(17) 0.3282(3) 0.0162(7) Uani 1 1 d . . . . .
H40 H 0.7214 0.6516 0.3319 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C11 1.771(3) . ?
Fe1 C12 1.922(3) . ?
Fe1 C3 1.964(3) . ?
Fe1 C7 2.097(3) . ?
Fe1 C15 2.104(3) . ?
Fe1 C14 2.125(3) . ?
Fe1 C8 2.140(3) . ?
Fe1 C13 2.144(3) . ?
Fe1 Fe2 2.5379(6) . ?
Fe2 C12 1.911(3) . ?
Fe2 C3 2.025(3) . ?
Fe2 C2 2.025(3) . ?
Fe2 C1 2.071(3) . ?
Fe2 C22 2.075(3) . ?
Fe2 C23 2.083(3) . ?
Fe2 C24 2.091(3) . ?
Fe2 C21 2.112(3) . ?
Fe2 C25 2.117(3) . ?
Fe3 C38 2.037(3) . ?
Fe3 C33 2.037(3) . ?
Fe3 C35 2.042(3) . ?
Fe3 C37 2.044(3) . ?
Fe3 C32 2.045(3) . ?
Fe3 C39 2.047(3) . ?
Fe3 C36 2.047(3) . ?
Fe3 C34 2.052(3) . ?
Fe3 C40 2.054(3) . ?
Fe3 C31 2.075(3) . ?
N1 C1 1.447(4) . ?
N1 C4 1.460(4) . ?
N1 C5 1.463(4) . ?
N2 C6 1.145(4) . ?
O11 C11 1.142(4) . ?
O12 C12 1.178(4) . ?
C3 C2 1.414(4) . ?
C3 C31 1.475(4) . ?
C2 C1 1.446(4) . ?
C2 H2 1.0000 . ?
C1 C6 1.467(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.418(5) . ?
C7 C15 1.418(5) . ?
C7 H7 1.0000 . ?
C8 C13 1.406(5) . ?
C8 H8 1.0000 . ?
C13 C14 1.430(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.410(5) . ?
C14 H14 1.0000 . ?
C15 H15 1.0000 . ?
C21 C25 1.399(5) . ?
C21 C22 1.419(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.429(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.407(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.421(5) . ?
C24 H24 1.0000 . ?
C25 H25 1.0000 . ?
C31 C35 1.433(4) . ?
C31 C32 1.433(4) . ?
C32 C33 1.426(5) . ?
C32 H32 1.0000 . ?
C33 C34 1.424(5) . ?
C33 H33 1.0000 . ?
C34 C35 1.428(5) . ?
C34 H34 1.0000 . ?
C35 H35 1.0000 . ?
C36 C40 1.417(5) . ?
C36 C37 1.426(5) . ?
C36 H36 1.0000 . ?
C37 C38 1.408(5) . ?
C37 H37 1.0000 . ?
C38 C39 1.412(5) . ?
C38 H38 1.0000 . ?
C39 C40 1.421(5) . ?
C39 H39 1.0000 . ?
C40 H40 1.0000 . ?

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_3
_geom_angle_publ_flag
C11 Fe1 C12 90.50(14) . . ?
C11 Fe1 C3 90.42(13) . . ?
C12 Fe1 C3 95.13(13) . . ?
C11 Fe1 C7 85.89(15) . . ?
C12 Fe1 C7 135.67(13) . . ?
C3 Fe1 C7 129.01(13) . . ?
C11 Fe1 C15 97.67(14) . . ?
C12 Fe1 C15 97.88(13) . . ?
C3 Fe1 C15 164.59(13) . . ?
C7 Fe1 C15 39.46(14) . . ?
C11 Fe1 C14 135.49(14) . . ?
C12 Fe1 C14 87.73(14) . . ?
C3 Fe1 C14 134.04(13) . . ?
C7 Fe1 C14 65.66(14) . . ?
C15 Fe1 C14 38.95(13) . . ?
C11 Fe1 C8 112.96(14) . . ?
C12 Fe1 C8 152.19(13) . . ?
C3 Fe1 C8 99.23(13) . . ?
C7 Fe1 C8 39.09(13) . . ?
C15 Fe1 C8 65.55(13) . . ?
C14 Fe1 C8 65.21(14) . . ?
C11 Fe1 C13 149.98(14) . . ?
C12 Fe1 C13 115.32(13) . . ?
C3 Fe1 C13 101.56(13) . . ?
C7 Fe1 C13 65.12(13) . . ?
C15 Fe1 C13 65.30(13) . . ?
C14 Fe1 C13 39.13(14) . . ?
C8 Fe1 C13 38.33(14) . . ?
C11 Fe1 Fe2 108.20(11) . . ?
C12 Fe1 Fe2 48.35(9) . . ?
C3 Fe1 Fe2 51.56(9) . . ?
C7 Fe1 Fe2 165.82(10) . . ?
C15 Fe1 Fe2 135.93(10) . . ?
C14 Fe1 Fe2 103.43(10) . . ?
C8 Fe1 Fe2 129.19(9) . . ?
C13 Fe1 Fe2 100.71(9) . . ?
C12 Fe2 C3 93.50(13) . . ?
C12 Fe2 C2 106.53(12) . . ?
C3 Fe2 C2 40.86(12) . . ?
C12 Fe2 C1 85.77(12) . . ?
C3 Fe2 C1 75.94(12) . . ?
C2 Fe2 C1 41.33(12) . . ?
C12 Fe2 C22 145.31(13) . . ?
C3 Fe2 C22 121.14(13) . . ?
C2 Fe2 C22 99.75(13) . . ?
C1 Fe2 C22 100.01(13) . . ?
C12 Fe2 C23 105.12(13) . . ?
C3 Fe2 C23 160.89(13) . . ?
C2 Fe2 C23 126.46(14) . . ?
C1 Fe2 C23 100.83(14) . . ?
C22 Fe2 C23 40.20(13) . . ?
C12 Fe2 C24 84.67(13) . . ?
C3 Fe2 C24 150.36(14) . . ?
C2 Fe2 C24 165.26(14) . . ?
C1 Fe2 C24 133.14(14) . . ?
C22 Fe2 C24 66.35(13) . . ?
C23 Fe2 C24 39.39(14) . . ?
C12 Fe2 C21 142.43(13) . . ?
C3 Fe2 C21 100.88(12) . . ?
C2 Fe2 C21 107.00(13) . . ?
C1 Fe2 C21 131.29(13) . . ?
C22 Fe2 C21 39.59(14) . . ?
C23 Fe2 C21 66.75(13) . . ?
C24 Fe2 C21 65.88(13) . . ?
C12 Fe2 C25 103.85(13) . . ?
C3 Fe2 C25 113.81(13) . . ?
C2 Fe2 C25 140.86(13) . . ?
C1 Fe2 C25 165.37(13) . . ?
C22 Fe2 C25 65.81(14) . . ?
C23 Fe2 C25 66.27(14) . . ?
C24 Fe2 C25 39.46(14) . . ?
C21 Fe2 C25 38.64(14) . . ?
C12 Fe2 Fe1 48.72(10) . . ?
C3 Fe2 Fe1 49.43(9) . . ?
C2 Fe2 Fe1 81.60(9) . . ?
C1 Fe2 Fe1 93.60(9) . . ?
C22 Fe2 Fe1 160.78(10) . . ?
C23 Fe2 Fe1 149.26(10) . . ?
C24 Fe2 Fe1 113.14(10) . . ?
C21 Fe2 Fe1 121.52(10) . . ?
C25 Fe2 Fe1 101.03(10) . . ?
C38 Fe3 C33 122.94(14) . . ?
C38 Fe3 C35 120.09(14) . . ?
C33 Fe3 C35 68.66(13) . . ?
C38 Fe3 C37 40.37(13) . . ?
C33 Fe3 C37 105.09(13) . . ?
C35 Fe3 C37 153.54(13) . . ?
C38 Fe3 C32 160.58(14) . . ?
C33 Fe3 C32 40.88(13) . . ?
C35 Fe3 C32 68.62(13) . . ?
C37 Fe3 C32 124.35(13) . . ?
C38 Fe3 C39 40.45(14) . . ?
C33 Fe3 C39 160.68(15) . . ?
C35 Fe3 C39 108.78(14) . . ?
C37 Fe3 C39 68.21(13) . . ?
C32 Fe3 C39 157.66(14) . . ?
C38 Fe3 C36 68.22(13) . . ?
C33 Fe3 C36 119.17(13) . . ?
C35 Fe3 C36 164.73(13) . . ?
C37 Fe3 C36 40.80(13) . . ?
C32 Fe3 C36 107.93(13) . . ?
C39 Fe3 C36 68.40(13) . . ?
C38 Fe3 C34 105.75(14) . . ?
C33 Fe3 C34 40.75(14) . . ?
C35 Fe3 C34 40.82(13) . . ?
C37 Fe3 C34 117.74(13) . . ?
C32 Fe3 C34 68.66(14) . . ?
C39 Fe3 C34 124.83(14) . . ?
C36 Fe3 C34 153.28(14) . . ?
C38 Fe3 C40 67.88(14) . . ?
C33 Fe3 C40 155.60(15) . . ?
C35 Fe3 C40 127.84(14) . . ?
C37 Fe3 C40 68.06(13) . . ?
C32 Fe3 C40 122.39(13) . . ?
C39 Fe3 C40 40.56(14) . . ?
C36 Fe3 C40 40.42(13) . . ?
C34 Fe3 C40 163.42(15) . . ?
C38 Fe3 C31 156.38(13) . . ?
C33 Fe3 C31 68.60(13) . . ?
C35 Fe3 C31 40.72(12) . . ?
C37 Fe3 C31 162.88(13) . . ?
C32 Fe3 C31 40.70(12) . . ?
C39 Fe3 C31 122.81(14) . . ?
C36 Fe3 C31 127.14(13) . . ?
C34 Fe3 C31 68.57(13) . . ?
C40 Fe3 C31 110.74(13) . . ?
C1 N1 C4 113.2(3) . . ?
C1 N1 C5 111.3(3) . . ?
C4 N1 C5 109.9(3) . . ?
O11 C11 Fe1 169.1(3) . . ?
O12 C12 Fe2 140.1(3) . . ?
O12 C12 Fe1 136.5(3) . . ?
Fe2 C12 Fe1 82.94(13) . . ?
C2 C3 C31 115.1(3) . . ?
C2 C3 Fe1 125.0(2) . . ?
C31 C3 Fe1 118.8(2) . . ?
C2 C3 Fe2 69.59(17) . . ?
C31 C3 Fe2 136.2(2) . . ?
Fe1 C3 Fe2 79.01(11) . . ?
C3 C2 C1 123.6(3) . . ?
C3 C2 Fe2 69.55(17) . . ?
C1 C2 Fe2 71.03(17) . . ?
C3 C2 H2 116.6 . . ?
C1 C2 H2 116.6 . . ?
Fe2 C2 H2 116.6 . . ?
C2 C1 N1 121.2(3) . . ?
C2 C1 C6 112.1(3) . . ?
N1 C1 C6 114.1(3) . . ?
C2 C1 Fe2 67.64(17) . . ?
N1 C1 Fe2 122.3(2) . . ?
C6 C1 Fe2 111.5(2) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C1 179.3(4) . . ?
C8 C7 C15 108.2(3) . . ?
C8 C7 Fe1 72.08(19) . . ?
C15 C7 Fe1 70.54(19) . . ?
C8 C7 H7 125.9 . . ?
C15 C7 H7 125.9 . . ?
Fe1 C7 H7 125.9 . . ?
C13 C8 C7 107.9(3) . . ?
C13 C8 Fe1 71.00(19) . . ?
C7 C8 Fe1 68.83(19) . . ?
C13 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C13 C14 108.3(3) . . ?
C8 C13 Fe1 70.67(19) . . ?
C14 C13 Fe1 69.72(18) . . ?
C8 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
Fe1 C13 H13 125.9 . . ?
C15 C14 C13 107.6(3) . . ?
C15 C14 Fe1 69.73(19) . . ?
C13 C14 Fe1 71.16(19) . . ?
C15 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
Fe1 C14 H14 126.2 . . ?
C14 C15 C7 108.0(3) . . ?
C14 C15 Fe1 71.32(19) . . ?
C7 C15 Fe1 70.00(18) . . ?
C14 C15 H15 126.0 . . ?
C7 C15 H15 126.0 . . ?
Fe1 C15 H15 126.0 . . ?
C25 C21 C22 107.9(3) . . ?
C25 C21 Fe2 70.88(19) . . ?
C22 C21 Fe2 68.80(18) . . ?
C25 C21 H21 126.1 . . ?
C22 C21 H21 126.1 . . ?
Fe2 C21 H21 126.1 . . ?
C21 C22 C23 108.3(3) . . ?
C21 C22 Fe2 71.61(19) . . ?
C23 C22 Fe2 70.21(18) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Fe2 C22 H22 125.8 . . ?
C24 C23 C22 107.0(3) . . ?
C24 C23 Fe2 70.6(2) . . ?
C22 C23 Fe2 69.59(18) . . ?
C24 C23 H23 126.5 . . ?
C22 C23 H23 126.5 . . ?
Fe2 C23 H23 126.5 . . ?
C23 C24 C25 108.6(3) . . ?
C23 C24 Fe2 70.03(19) . . ?
C25 C24 Fe2 71.28(19) . . ?
C23 C24 H24 125.7 . . ?
C25 C24 H24 125.7 . . ?
Fe2 C24 H24 125.7 . . ?
C21 C25 C24 108.3(3) . . ?
C21 C25 Fe2 70.48(19) . . ?
C24 C25 Fe2 69.25(19) . . ?
C21 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
Fe2 C25 H25 125.9 . . ?
C35 C31 C32 107.0(3) . . ?
C35 C31 C3 121.1(3) . . ?
C32 C31 C3 131.5(3) . . ?
C35 C31 Fe3 68.40(17) . . ?
C32 C31 Fe3 68.54(17) . . ?
C3 C31 Fe3 133.0(2) . . ?
C33 C32 C31 108.3(3) . . ?
C33 C32 Fe3 69.26(18) . . ?
C31 C32 Fe3 70.76(18) . . ?
C33 C32 H32 125.8 . . ?
C31 C32 H32 125.8 . . ?
Fe3 C32 H32 125.8 . . ?
C34 C33 C32 108.4(3) . . ?
C34 C33 Fe3 70.19(19) . . ?
C32 C33 Fe3 69.86(18) . . ?
C34 C33 H33 125.8 . . ?
C32 C33 H33 125.8 . . ?
Fe3 C33 H33 125.8 . . ?
C33 C34 C35 107.5(3) . . ?
C33 C34 Fe3 69.06(19) . . ?
C35 C34 Fe3 69.20(19) . . ?
C33 C34 H34 126.2 . . ?
C35 C34 H34 126.2 . . ?
Fe3 C34 H34 126.2 . . ?
C34 C35 C31 108.7(3) . . ?
C34 C35 Fe3 69.98(18) . . ?
C31 C35 Fe3 70.87(18) . . ?
C34 C35 H35 125.6 . . ?
C31 C35 H35 125.6 . . ?
Fe3 C35 H35 125.6 . . ?
C40 C36 C37 107.6(3) . . ?
C40 C36 Fe3 70.06(19) . . ?
C37 C36 Fe3 69.50(18) . . ?
C40 C36 H36 126.2 . . ?
C37 C36 H36 126.2 . . ?
Fe3 C36 H36 126.2 . . ?
C38 C37 C36 107.8(3) . . ?
C38 C37 Fe3 69.54(18) . . ?
C36 C37 Fe3 69.71(18) . . ?
C38 C37 H37 126.1 . . ?
C36 C37 H37 126.1 . . ?
Fe3 C37 H37 126.1 . . ?
C37 C38 C39 108.9(3) . . ?
C37 C38 Fe3 70.09(18) . . ?
C39 C38 Fe3 70.16(19) . . ?
C37 C38 H38 125.6 . . ?
C39 C38 H38 125.6 . . ?
Fe3 C38 H38 125.6 . . ?
C38 C39 C40 107.4(3) . . ?
C38 C39 Fe3 69.39(19) . . ?
C40 C39 Fe3 69.99(19) . . ?
C38 C39 H39 126.3 . . ?
C40 C39 H39 126.3 . . ?
Fe3 C39 H39 126.3 . . ?
C36 C40 C39 108.3(3) . . ?
C36 C40 Fe3 69.52(19) . . ?
C39 C40 Fe3 69.45(19) . . ?
C36 C40 H40 125.8 . . ?
C39 C40 H40 125.8 . . ?
Fe3 C40 H40 125.8 . . ?

_refine_diff_density_max         1.742
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.133

