# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2260085'
loop_
_audit_author_name
_audit_author_address
'Jeanette Krause'
;University of Cincinnati
United States of America
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 Cl8 Fe2 N4 O5'
_chemical_formula_sum            'C40 H24 Cl8 Fe2 N4 O5'
_chemical_formula_weight         1035.93

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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.4118(3)
_cell_length_b                   13.9698(4)
_cell_length_c                   14.0458(4)
_cell_angle_alpha                83.8140(9)
_cell_angle_beta                 89.0383(9)
_cell_angle_gamma                78.4616(9)
_cell_volume                     1990.01(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9789
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.28

_exptl_crystal_description       tablet
_exptl_crystal_colour            'dark red-black'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    1.319
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   
'SADABS 2016/2 (L.Krause, et al. J. Appl. Cryst. (2015), 48, 3-10)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
; 
 loop, paratone 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Mo-microfocus 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon-II'
_diffrn_measurement_method       'ω-φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99839
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_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         2.593
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9901
_reflns_number_gt                8925
_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       'Bruker APEX3 v2019.37.2 (Bruker, 2019)'
_computing_cell_refinement       'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  
'SHELXL-2017/1 (Sheldrick, 2017, G.M. Sheldrick (2015) Acta Cryst., C71, 3-8)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'

_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)+(0.0292P)²+1.3120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9901
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.24094(2) 0.81517(2) 0.73391(2) 0.01643(5) Uani 1 1 d . . . . .
Fe2 Fe 0.38064(2) 0.57778(2) 0.69560(2) 0.01731(5) Uani 1 1 d . . . . .
Cl1 Cl 0.46387(5) 1.08136(3) 0.80194(3) 0.03698(10) Uani 1 1 d . . . . .
Cl2 Cl 0.20576(5) 1.06547(3) 1.13607(3) 0.03599(10) Uani 1 1 d . . . . .
Cl3 Cl -0.21760(4) 0.81548(3) 0.65652(3) 0.02765(9) Uani 1 1 d . . . . .
Cl4 Cl -0.07670(4) 0.91584(4) 0.29393(3) 0.03432(10) Uani 1 1 d . . . . .
Cl5 Cl 0.07889(5) 0.38219(4) 0.84288(4) 0.04896(15) Uani 1 1 d . . . . .
Cl6 Cl 0.46159(4) 0.24702(3) 1.10612(3) 0.03105(9) Uani 1 1 d . . . . .
Cl7 Cl 0.72208(4) 0.64304(3) 0.47108(3) 0.02888(9) Uani 1 1 d . . . . .
Cl8 Cl 0.32386(4) 0.74910(3) 0.21629(3) 0.02857(9) Uani 1 1 d . . . . .
O1 O 0.33668(10) 0.91365(8) 0.76368(7) 0.0196(2) Uani 1 1 d . . . . .
O2 O 0.05783(10) 0.82250(8) 0.70267(7) 0.0210(2) Uani 1 1 d . . . . .
O3 O 0.33227(11) 0.69277(8) 0.74154(8) 0.0238(2) Uani 1 1 d . . . . .
O4 O 0.27457(11) 0.48680(8) 0.74751(8) 0.0246(2) Uani 1 1 d . . . . .
O5 O 0.51712(10) 0.58273(8) 0.60211(8) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.17818(12) 0.83140(9) 0.87932(9) 0.0183(2) Uani 1 1 d . . . . .
N2 N 0.24165(12) 0.86226(9) 0.58189(9) 0.0175(2) Uani 1 1 d . . . . .
N3 N 0.51082(12) 0.49276(9) 0.81061(9) 0.0200(2) Uani 1 1 d . . . . .
N4 N 0.26319(12) 0.60490(9) 0.56377(9) 0.0180(2) Uani 1 1 d . . . . .
C1 C 0.31028(14) 0.94926(11) 0.84621(10) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.36027(16) 1.02562(11) 0.87686(11) 0.0234(3) Uani 1 1 d . . . . .
C3 C 0.33000(17) 1.05954(12) 0.96666(12) 0.0276(3) Uani 1 1 d . . . . .
H3A H 0.367846 1.111108 0.985512 0.033 Uiso 1 1 calc R U . . .
C4 C 0.24658(17) 1.01900(12) 1.02713(11) 0.0257(3) Uani 1 1 d . . . . .
C5 C 0.19082(15) 0.94080(11) 1.00158(11) 0.0219(3) Uani 1 1 d . . . . .
C6 C 0.22451(14) 0.90742(11) 0.91130(10) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.10467(16) 0.89258(13) 1.05795(11) 0.0262(3) Uani 1 1 d . . . . .
H7A H 0.077267 0.913065 1.118674 0.031 Uiso 1 1 calc R U . . .
C8 C 0.06075(16) 0.81639(13) 1.02505(12) 0.0270(3) Uani 1 1 d . . . . .
H8A H 0.003647 0.783535 1.063625 0.032 Uiso 1 1 calc R U . . .
C9 C 0.09909(15) 0.78572(11) 0.93436(11) 0.0219(3) Uani 1 1 d . . . . .
C10 C 0.05236(17) 0.70164(12) 0.89731(12) 0.0274(3) Uani 1 1 d . . . . .
H10A H 0.123294 0.663615 0.862055 0.041 Uiso 1 1 calc R U . . .
H10B H -0.022854 0.727259 0.854491 0.041 Uiso 1 1 calc R U . . .
H10C H 0.026153 0.659200 0.951221 0.041 Uiso 1 1 calc R U . . .
C11 C 0.02427(14) 0.84375(10) 0.61200(10) 0.0177(3) Uani 1 1 d . . . . .
C12 C -0.09918(14) 0.84426(11) 0.57643(11) 0.0202(3) Uani 1 1 d . . . . .
C13 C -0.13042(15) 0.86735(11) 0.47857(11) 0.0223(3) Uani 1 1 d . . . . .
H13A H -0.215760 0.866212 0.456432 0.027 Uiso 1 1 calc R U . . .
C14 C -0.03766(15) 0.89147(11) 0.41522(11) 0.0220(3) Uani 1 1 d . . . . .
C15 C 0.09082(15) 0.89369(10) 0.44578(10) 0.0188(3) Uani 1 1 d . . . . .
C16 C 0.11987(14) 0.86775(10) 0.54410(10) 0.0170(3) Uani 1 1 d . . . . .
C17 C 0.19326(16) 0.91884(11) 0.38711(11) 0.0229(3) Uani 1 1 d . . . . .
H17A H 0.178193 0.939194 0.320810 0.027 Uiso 1 1 calc R U . . .
C18 C 0.31394(16) 0.91376(11) 0.42616(11) 0.0228(3) Uani 1 1 d . . . . .
H18A H 0.382607 0.930896 0.386687 0.027 Uiso 1 1 calc R U . . .
C19 C 0.33789(15) 0.88339(11) 0.52434(11) 0.0199(3) Uani 1 1 d . . . . .
C20 C 0.47138(15) 0.87283(13) 0.56734(12) 0.0271(3) Uani 1 1 d . . . . .
H20A H 0.500149 0.805622 0.597904 0.041 Uiso 1 1 calc R U . . .
H20B H 0.467917 0.919275 0.615317 0.041 Uiso 1 1 calc R U . . .
H20C H 0.533373 0.886676 0.516938 0.041 Uiso 1 1 calc R U . . .
C21 C 0.31248(15) 0.43542(11) 0.82946(11) 0.0219(3) Uani 1 1 d . . . . .
C22 C 0.23600(16) 0.38019(13) 0.88387(12) 0.0274(3) Uani 1 1 d . . . . .
C23 C 0.28161(17) 0.32277(12) 0.96958(12) 0.0283(3) Uani 1 1 d . . . . .
H23A H 0.226877 0.284917 1.004693 0.034 Uiso 1 1 calc R U . . .
C24 C 0.40498(17) 0.32157(11) 1.00226(11) 0.0245(3) Uani 1 1 d . . . . .
C25 C 0.48802(15) 0.37865(11) 0.95246(11) 0.0220(3) Uani 1 1 d . . . . .
C26 C 0.43973(15) 0.43513(11) 0.86599(11) 0.0199(3) Uani 1 1 d . . . . .
C27 C 0.61483(16) 0.38563(12) 0.98173(12) 0.0256(3) Uani 1 1 d . . . . .
H27A H 0.651041 0.351245 1.040297 0.031 Uiso 1 1 calc R U . . .
C28 C 0.68464(16) 0.44216(12) 0.92512(12) 0.0269(3) Uani 1 1 d . . . . .
H28A H 0.770398 0.445955 0.944263 0.032 Uiso 1 1 calc R U . . .
C29 C 0.63155(15) 0.49546(12) 0.83809(12) 0.0237(3) Uani 1 1 d . . . . .
C30 C 0.71147(17) 0.55426(14) 0.77489(13) 0.0308(4) Uani 1 1 d . . . . .
H30A H 0.654627 0.596958 0.726079 0.046 Uiso 0.5 1 calc R U P A 1
H30B H 0.780023 0.509685 0.743641 0.046 Uiso 0.5 1 calc R U P A 1
H30C H 0.752017 0.594576 0.813630 0.046 Uiso 0.5 1 calc R U P A 1
H30D H 0.796195 0.551270 0.805624 0.046 Uiso 0.5 1 calc R U P B 2
H30E H 0.664663 0.622767 0.764548 0.046 Uiso 0.5 1 calc R U P B 2
H30F H 0.725809 0.527182 0.713179 0.046 Uiso 0.5 1 calc R U P B 2
C31 C 0.47762(14) 0.61889(10) 0.51467(11) 0.0188(3) Uani 1 1 d . . . . .
C32 C 0.55903(14) 0.64913(11) 0.44336(11) 0.0207(3) Uani 1 1 d . . . . .
C33 C 0.51232(15) 0.68840(11) 0.35080(11) 0.0227(3) Uani 1 1 d . . . . .
H33A H 0.570409 0.709905 0.304145 0.027 Uiso 1 1 calc R U . . .
C34 C 0.38348(15) 0.69545(11) 0.32839(11) 0.0215(3) Uani 1 1 d . . . . .
C35 C 0.29433(15) 0.66434(10) 0.39663(11) 0.0191(3) Uani 1 1 d . . . . .
C36 C 0.34232(14) 0.62924(10) 0.48990(10) 0.0172(3) Uani 1 1 d . . . . .
C37 C 0.15997(15) 0.66705(11) 0.37983(11) 0.0224(3) Uani 1 1 d . . . . .
H37A H 0.123121 0.688239 0.317867 0.027 Uiso 1 1 calc R U . . .
C38 C 0.08377(15) 0.63892(11) 0.45350(12) 0.0223(3) Uani 1 1 d . . . . .
H38A H -0.005752 0.638589 0.441876 0.027 Uiso 1 1 calc R U . . .
C39 C 0.13603(14) 0.61032(11) 0.54668(11) 0.0200(3) Uani 1 1 d . . . . .
C40 C 0.04795(15) 0.58702(13) 0.62767(12) 0.0254(3) Uani 1 1 d . . . . .
H40A H 0.055248 0.627948 0.678990 0.038 Uiso 1 1 calc R U . . .
H40B H 0.073927 0.517530 0.652222 0.038 Uiso 1 1 calc R U . . .
H40C H -0.042928 0.600340 0.604752 0.038 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 O3 1.7757(11) . ?
Fe1 O1 1.9359(10) . ?
Fe1 O2 1.9438(10) . ?
Fe1 N1 2.1554(12) . ?
Fe1 N2 2.1658(12) . ?
Fe2 O3 1.7718(11) . ?
Fe2 O4 1.9239(11) . ?
Fe2 O5 1.9250(11) . ?
Fe2 N4 2.1924(12) . ?
Fe2 N3 2.2076(13) . ?
Cl1 C2 1.7316(16) . ?
Cl2 C4 1.7394(16) . ?
Cl3 C12 1.7325(16) . ?
Cl4 C14 1.7397(15) . ?
Cl5 C22 1.7372(17) . ?
Cl6 C24 1.7366(16) . ?
Cl7 C32 1.7315(15) . ?
Cl8 C34 1.7374(16) . ?
O1 C1 1.3137(18) . ?
O2 C11 1.3131(17) . ?
O4 C21 1.3114(18) . ?
O5 C31 1.3163(18) . ?
N1 C9 1.3287(19) . ?
N1 C6 1.3702(19) . ?
N2 C19 1.3359(19) . ?
N2 C16 1.3676(18) . ?
N3 C29 1.330(2) . ?
N3 C26 1.373(2) . ?
N4 C39 1.3352(19) . ?
N4 C36 1.3706(19) . ?
C1 C2 1.387(2) . ?
C1 C6 1.429(2) . ?
C2 C3 1.404(2) . ?
C3 C4 1.366(2) . ?
C4 C5 1.416(2) . ?
C5 C7 1.410(2) . ?
C5 C6 1.413(2) . ?
C7 C8 1.365(2) . ?
C8 C9 1.413(2) . ?
C9 C10 1.502(2) . ?
C11 C12 1.385(2) . ?
C11 C16 1.430(2) . ?
C12 C13 1.406(2) . ?
C13 C14 1.369(2) . ?
C14 C15 1.419(2) . ?
C15 C16 1.412(2) . ?
C15 C17 1.414(2) . ?
C17 C18 1.365(2) . ?
C18 C19 1.410(2) . ?
C19 C20 1.498(2) . ?
C21 C22 1.383(2) . ?
C21 C26 1.428(2) . ?
C22 C23 1.406(2) . ?
C23 C24 1.368(2) . ?
C24 C25 1.417(2) . ?
C25 C27 1.414(2) . ?
C25 C26 1.416(2) . ?
C27 C28 1.363(2) . ?
C28 C29 1.420(2) . ?
C29 C30 1.499(2) . ?
C31 C32 1.387(2) . ?
C31 C36 1.432(2) . ?
C32 C33 1.410(2) . ?
C33 C34 1.365(2) . ?
C34 C35 1.418(2) . ?
C35 C36 1.411(2) . ?
C35 C37 1.415(2) . ?
C37 C38 1.365(2) . ?
C38 C39 1.412(2) . ?
C39 C40 1.499(2) . ?

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
O3 Fe1 O1 115.72(5) . . ?
O3 Fe1 O2 111.98(5) . . ?
O1 Fe1 O2 132.22(5) . . ?
O3 Fe1 N1 103.07(5) . . ?
O1 Fe1 N1 80.03(5) . . ?
O2 Fe1 N1 86.93(4) . . ?
O3 Fe1 N2 102.88(5) . . ?
O1 Fe1 N2 92.32(4) . . ?
O2 Fe1 N2 79.70(4) . . ?
N1 Fe1 N2 153.73(5) . . ?
O3 Fe2 O4 111.01(5) . . ?
O3 Fe2 O5 110.57(5) . . ?
O4 Fe2 O5 138.28(5) . . ?
O3 Fe2 N4 100.28(5) . . ?
O4 Fe2 N4 89.34(5) . . ?
O5 Fe2 N4 80.09(5) . . ?
O3 Fe2 N3 101.72(5) . . ?
O4 Fe2 N3 79.41(5) . . ?
O5 Fe2 N3 95.50(5) . . ?
N4 Fe2 N3 157.69(5) . . ?
C1 O1 Fe1 116.39(9) . . ?
C11 O2 Fe1 116.78(9) . . ?
Fe2 O3 Fe1 151.68(7) . . ?
C21 O4 Fe2 116.94(10) . . ?
C31 O5 Fe2 115.73(9) . . ?
C9 N1 C6 119.87(13) . . ?
C9 N1 Fe1 130.51(10) . . ?
C6 N1 Fe1 109.43(9) . . ?
C19 N2 C16 119.28(13) . . ?
C19 N2 Fe1 131.02(10) . . ?
C16 N2 Fe1 109.69(9) . . ?
C29 N3 C26 119.07(13) . . ?
C29 N3 Fe2 132.78(11) . . ?
C26 N3 Fe2 107.77(9) . . ?
C39 N4 C36 119.14(13) . . ?
C39 N4 Fe2 132.95(10) . . ?
C36 N4 Fe2 107.58(9) . . ?
O1 C1 C2 124.98(14) . . ?
O1 C1 C6 119.08(13) . . ?
C2 C1 C6 115.94(14) . . ?
C1 C2 C3 122.38(15) . . ?
C1 C2 Cl1 119.00(12) . . ?
C3 C2 Cl1 118.63(12) . . ?
C4 C3 C2 120.52(15) . . ?
C3 C4 C5 120.89(14) . . ?
C3 C4 Cl2 119.63(13) . . ?
C5 C4 Cl2 119.47(13) . . ?
C7 C5 C6 116.61(14) . . ?
C7 C5 C4 126.13(15) . . ?
C6 C5 C4 117.26(14) . . ?
N1 C6 C5 122.55(14) . . ?
N1 C6 C1 114.44(13) . . ?
C5 C6 C1 123.01(14) . . ?
C8 C7 C5 119.83(15) . . ?
C7 C8 C9 120.89(15) . . ?
N1 C9 C8 120.24(15) . . ?
N1 C9 C10 118.18(14) . . ?
C8 C9 C10 121.59(14) . . ?
O2 C11 C12 124.26(13) . . ?
O2 C11 C16 118.98(13) . . ?
C12 C11 C16 116.76(13) . . ?
C11 C12 C13 122.19(14) . . ?
C11 C12 Cl3 118.10(12) . . ?
C13 C12 Cl3 119.71(11) . . ?
C14 C13 C12 119.90(14) . . ?
C13 C14 C15 121.54(14) . . ?
C13 C14 Cl4 119.15(12) . . ?
C15 C14 Cl4 119.27(12) . . ?
C16 C15 C17 116.62(13) . . ?
C16 C15 C14 117.09(14) . . ?
C17 C15 C14 126.29(14) . . ?
N2 C16 C15 122.87(13) . . ?
N2 C16 C11 114.64(13) . . ?
C15 C16 C11 122.48(13) . . ?
C18 C17 C15 119.69(14) . . ?
C17 C18 C19 120.81(14) . . ?
N2 C19 C18 120.64(14) . . ?
N2 C19 C20 117.90(14) . . ?
C18 C19 C20 121.45(14) . . ?
O4 C21 C22 123.75(14) . . ?
O4 C21 C26 119.25(14) . . ?
C22 C21 C26 117.00(14) . . ?
C21 C22 C23 122.31(15) . . ?
C21 C22 Cl5 117.95(12) . . ?
C23 C22 Cl5 119.74(13) . . ?
C24 C23 C22 119.82(15) . . ?
C23 C24 C25 121.42(14) . . ?
C23 C24 Cl6 119.14(13) . . ?
C25 C24 Cl6 119.43(12) . . ?
C27 C25 C26 116.57(15) . . ?
C27 C25 C24 125.98(14) . . ?
C26 C25 C24 117.44(14) . . ?
N3 C26 C25 123.16(14) . . ?
N3 C26 C21 114.88(13) . . ?
C25 C26 C21 121.95(14) . . ?
C28 C27 C25 119.40(15) . . ?
C27 C28 C29 121.23(15) . . ?
N3 C29 C28 120.51(15) . . ?
N3 C29 C30 118.93(14) . . ?
C28 C29 C30 120.55(14) . . ?
O5 C31 C32 124.15(14) . . ?
O5 C31 C36 119.18(13) . . ?
C32 C31 C36 116.67(14) . . ?
C31 C32 C33 122.29(14) . . ?
C31 C32 Cl7 118.50(12) . . ?
C33 C32 Cl7 119.15(12) . . ?
C34 C33 C32 119.86(14) . . ?
C33 C34 C35 121.36(14) . . ?
C33 C34 Cl8 119.99(12) . . ?
C35 C34 Cl8 118.57(12) . . ?
C36 C35 C37 116.81(14) . . ?
C36 C35 C34 117.63(13) . . ?
C37 C35 C34 125.55(14) . . ?
N4 C36 C35 122.84(13) . . ?
N4 C36 C31 115.07(13) . . ?
C35 C36 C31 122.08(13) . . ?
C38 C37 C35 119.38(14) . . ?
C37 C38 C39 120.99(14) . . ?
N4 C39 C38 120.65(14) . . ?
N4 C39 C40 119.49(14) . . ?
C38 C39 C40 119.86(13) . . ?

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
O4 Fe2 O3 Fe1 -94.53(15) . . . . ?
O5 Fe2 O3 Fe1 81.92(16) . . . . ?
N4 Fe2 O3 Fe1 -1.26(16) . . . . ?
N3 Fe2 O3 Fe1 -177.57(15) . . . . ?
O1 Fe1 O3 Fe2 -134.34(14) . . . . ?
O2 Fe1 O3 Fe2 48.59(16) . . . . ?
N1 Fe1 O3 Fe2 140.56(15) . . . . ?
N2 Fe1 O3 Fe2 -35.35(16) . . . . ?
Fe1 O1 C1 C2 -174.45(12) . . . . ?
Fe1 O1 C1 C6 5.96(17) . . . . ?
O1 C1 C2 C3 -178.98(15) . . . . ?
C6 C1 C2 C3 0.6(2) . . . . ?
O1 C1 C2 Cl1 1.0(2) . . . . ?
C6 C1 C2 Cl1 -179.41(11) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
Cl1 C2 C3 C4 178.65(13) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C2 C3 C4 Cl2 -177.56(13) . . . . ?
C3 C4 C5 C7 179.45(16) . . . . ?
Cl2 C4 C5 C7 -1.8(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
Cl2 C4 C5 C6 178.41(11) . . . . ?
C9 N1 C6 C5 -0.5(2) . . . . ?
Fe1 N1 C6 C5 174.90(11) . . . . ?
C9 N1 C6 C1 179.00(13) . . . . ?
Fe1 N1 C6 C1 -5.62(15) . . . . ?
C7 C5 C6 N1 -0.8(2) . . . . ?
C4 C5 C6 N1 179.07(14) . . . . ?
C7 C5 C6 C1 179.78(14) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
O1 C1 C6 N1 0.39(19) . . . . ?
C2 C1 C6 N1 -179.23(13) . . . . ?
O1 C1 C6 C5 179.88(13) . . . . ?
C2 C1 C6 C5 0.3(2) . . . . ?
C6 C5 C7 C8 1.4(2) . . . . ?
C4 C5 C7 C8 -178.43(16) . . . . ?
C5 C7 C8 C9 -0.8(2) . . . . ?
C6 N1 C9 C8 1.1(2) . . . . ?
Fe1 N1 C9 C8 -173.16(11) . . . . ?
C6 N1 C9 C10 -178.96(13) . . . . ?
Fe1 N1 C9 C10 6.8(2) . . . . ?
C7 C8 C9 N1 -0.5(2) . . . . ?
C7 C8 C9 C10 179.62(15) . . . . ?
Fe1 O2 C11 C12 174.67(11) . . . . ?
Fe1 O2 C11 C16 -5.04(17) . . . . ?
O2 C11 C12 C13 -179.87(14) . . . . ?
C16 C11 C12 C13 -0.2(2) . . . . ?
O2 C11 C12 Cl3 0.2(2) . . . . ?
C16 C11 C12 Cl3 179.96(11) . . . . ?
C11 C12 C13 C14 -0.8(2) . . . . ?
Cl3 C12 C13 C14 179.09(12) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C12 C13 C14 Cl4 177.90(12) . . . . ?
C13 C14 C15 C16 1.4(2) . . . . ?
Cl4 C14 C15 C16 -176.36(11) . . . . ?
C13 C14 C15 C17 -179.01(15) . . . . ?
Cl4 C14 C15 C17 3.2(2) . . . . ?
C19 N2 C16 C15 0.9(2) . . . . ?
Fe1 N2 C16 C15 -178.07(11) . . . . ?
C19 N2 C16 C11 -179.93(13) . . . . ?
Fe1 N2 C16 C11 1.10(15) . . . . ?
C17 C15 C16 N2 -2.9(2) . . . . ?
C14 C15 C16 N2 176.71(13) . . . . ?
C17 C15 C16 C11 177.97(13) . . . . ?
C14 C15 C16 C11 -2.4(2) . . . . ?
O2 C11 C16 N2 2.36(19) . . . . ?
C12 C11 C16 N2 -177.38(13) . . . . ?
O2 C11 C16 C15 -178.47(13) . . . . ?
C12 C11 C16 C15 1.8(2) . . . . ?
C16 C15 C17 C18 2.3(2) . . . . ?
C14 C15 C17 C18 -177.30(15) . . . . ?
C15 C17 C18 C19 0.2(2) . . . . ?
C16 N2 C19 C18 1.8(2) . . . . ?
Fe1 N2 C19 C18 -179.50(11) . . . . ?
C16 N2 C19 C20 -177.64(13) . . . . ?
Fe1 N2 C19 C20 1.1(2) . . . . ?
C17 C18 C19 N2 -2.4(2) . . . . ?
C17 C18 C19 C20 177.05(15) . . . . ?
Fe2 O4 C21 C22 168.38(13) . . . . ?
Fe2 O4 C21 C26 -11.77(19) . . . . ?
O4 C21 C22 C23 177.39(16) . . . . ?
C26 C21 C22 C23 -2.5(3) . . . . ?
O4 C21 C22 Cl5 -2.1(2) . . . . ?
C26 C21 C22 Cl5 178.10(12) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
Cl5 C22 C23 C24 -179.61(14) . . . . ?
C22 C23 C24 C25 1.2(3) . . . . ?
C22 C23 C24 Cl6 -177.86(14) . . . . ?
C23 C24 C25 C27 177.48(16) . . . . ?
Cl6 C24 C25 C27 -3.5(2) . . . . ?
C23 C24 C25 C26 -1.7(2) . . . . ?
Cl6 C24 C25 C26 177.40(11) . . . . ?
C29 N3 C26 C25 0.8(2) . . . . ?
Fe2 N3 C26 C25 -172.99(12) . . . . ?
C29 N3 C26 C21 -178.67(14) . . . . ?
Fe2 N3 C26 C21 7.52(15) . . . . ?
C27 C25 C26 N3 1.4(2) . . . . ?
C24 C25 C26 N3 -179.39(14) . . . . ?
C27 C25 C26 C21 -179.16(14) . . . . ?
C24 C25 C26 C21 0.1(2) . . . . ?
O4 C21 C26 N3 1.6(2) . . . . ?
C22 C21 C26 N3 -178.58(14) . . . . ?
O4 C21 C26 C25 -177.92(14) . . . . ?
C22 C21 C26 C25 1.9(2) . . . . ?
C26 C25 C27 C28 -2.3(2) . . . . ?
C24 C25 C27 C28 178.61(16) . . . . ?
C25 C27 C28 C29 1.1(2) . . . . ?
C26 N3 C29 C28 -2.1(2) . . . . ?
Fe2 N3 C29 C28 169.83(11) . . . . ?
C26 N3 C29 C30 176.83(14) . . . . ?
Fe2 N3 C29 C30 -11.2(2) . . . . ?
C27 C28 C29 N3 1.2(2) . . . . ?
C27 C28 C29 C30 -177.71(16) . . . . ?
Fe2 O5 C31 C32 164.73(12) . . . . ?
Fe2 O5 C31 C36 -14.71(17) . . . . ?
O5 C31 C32 C33 -179.36(14) . . . . ?
C36 C31 C32 C33 0.1(2) . . . . ?
O5 C31 C32 Cl7 -2.2(2) . . . . ?
C36 C31 C32 Cl7 177.30(11) . . . . ?
C31 C32 C33 C34 -1.6(2) . . . . ?
Cl7 C32 C33 C34 -178.75(12) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C32 C33 C34 Cl8 176.95(11) . . . . ?
C33 C34 C35 C36 2.4(2) . . . . ?
Cl8 C34 C35 C36 -174.34(11) . . . . ?
C33 C34 C35 C37 -178.83(15) . . . . ?
Cl8 C34 C35 C37 4.4(2) . . . . ?
C39 N4 C36 C35 3.0(2) . . . . ?
Fe2 N4 C36 C35 -171.18(11) . . . . ?
C39 N4 C36 C31 -178.57(13) . . . . ?
Fe2 N4 C36 C31 7.29(14) . . . . ?
C37 C35 C36 N4 -4.4(2) . . . . ?
C34 C35 C36 N4 174.44(13) . . . . ?
C37 C35 C36 C31 177.18(13) . . . . ?
C34 C35 C36 C31 -3.9(2) . . . . ?
O5 C31 C36 N4 3.70(19) . . . . ?
C32 C31 C36 N4 -175.78(13) . . . . ?
O5 C31 C36 C35 -177.81(13) . . . . ?
C32 C31 C36 C35 2.7(2) . . . . ?
C36 C35 C37 C38 1.8(2) . . . . ?
C34 C35 C37 C38 -176.98(15) . . . . ?
C35 C37 C38 C39 2.1(2) . . . . ?
C36 N4 C39 C38 1.2(2) . . . . ?
Fe2 N4 C39 C38 173.55(11) . . . . ?
C36 N4 C39 C40 -178.01(13) . . . . ?
Fe2 N4 C39 C40 -5.6(2) . . . . ?
C37 C38 C39 N4 -3.8(2) . . . . ?
C37 C38 C39 C40 175.45(15) . . . . ?

_refine_diff_density_max         0.653
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.057



#eof data_1 =====================================
