# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_201117NA_7_work3bis
_database_code_depnum_ccdc_archive 'CCDC 2072514'
loop_
_audit_author_name
_audit_author_address
'Andrea Cornia'
;University of Modena and Reggio Emilia
Italy
;
_audit_update_record             
;
2021-03-23 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_compound_source        synthesis
_chemical_formula_iupac          '[Fe4(C15H11N5)3Br2].2.3(CH2Cl2).(C4H10O)'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C45 H33 Br2 Fe4 N15,2.313(C H2 Cl2),0.995(C4 H10 O)'
_chemical_formula_sum            'C51.29 H47.58 Br2 Cl4.63 Fe4 N15 O'
_chemical_formula_weight         1437.22
_chemical_absolute_configuration ?

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'
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'
Br Br -0.2901 2.4595 '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'

_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                   19.6801(16)
_cell_length_b                   16.4420(14)
_cell_length_c                   18.6092(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.979(3)
_cell_angle_gamma                90
_cell_volume                     5817.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    8942
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.01

_exptl_crystal_preparation       
'vapor diffusion Et2O/CH2Cl2,Magnetic properties'
_exptl_crystal_description       prism
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             2884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.390
_exptl_absorpt_coefficient_mu    2.616
_shelx_estimated_absorpt_T_min   0.258
_shelx_estimated_absorpt_T_max   0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      115(2)
_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8APEX four-circle diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 66
_diffrn_standards_number         'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            61609
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         28.036
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14013
_reflns_number_gt                12717
_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.

 Only reflections pertaining to P21/c substructure (isomorphous to the 
 chlorido derivative) were used. The diffraction figure entails many 
 systematic-absence violations to space group P21/c and weak reflections 
 at half-integer reciprocal-lattice points (h+1/2, k+1/2, l+1/2). 
 These have an average intensity >20 times lower than substructure reflections. 
 Application of a commensurate modulation described by wave-vector 
 q = (1/2, 1/2, 1/2) yields: (a) triclinic space groups P1 or P-1 when starting 
 from P21/c or (b) space groups P1, P-1, C2, Cm or C2/m when starting from 
 ANY monoclinic space group. Since the structure of the chlorido derivative 
 has neither a twofold axis along y, nor a mirror plane normal to y, the 
 three centred monoclinic space groups can be excluded and the superstructure 
 is therefore triclinic.
;

_computing_data_collection       'APEX2 (Bruker-AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  
'WINGX publication routines v2014.1 (Farrugia, 2012)'
_refine_special_details          
; 
 Refinement on substructure reflections converged well and gave chemically sensible 
 results. Refinement in P-1 was also attempted, but proved very difficult due to the 
 four independent and partially disordered tetrairon(II) molecules in the asymmetric 
 unit and to the extensively disordered lattice solvent. The tetrairon(II) EMACs 
 in the triclinic structure conformed to P21/c symmetry (100-% fit on NON-H chemical 
 types with criteria 0.20 deg (Metric), 0.15 Ang (Rot), 0.05 Ang (Inv), 0.15 Ang (Transl) 
 in PLATON ADDSYM routine (Spek, 2015)). The observed superstructure is thus likely 
 to arise from a commensurate modulation of lattice solvent and was not further 
 investigated.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+39.9478P] 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         14013
_refine_ls_number_parameters     829
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1489
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.216
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT971_201117NA_7_work3bis 
;
PROBLEM: Check Calcd Resid. Dens. 1.94A From O2 2.66 eA-3
RESPONSE: This residual electron density peak is 
positioned close to disordered solvent molecules
and may reflect some additional unresolved disorder 
;
# end Validation Reply Form

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 0.54544(6) 0.07360(8) 0.29389(6) 0.0147(2) Uani 0.878(2) 1 d D . P . .
Fe1A Fe 0.5371(5) 0.0825(7) 0.2801(6) 0.0146(10) Uiso 0.122(2) 1 d D . P . .
Fe2 Fe 0.67217(4) 0.10395(5) 0.41836(5) 0.01395(17) Uani 0.878(2) 1 d . . P A .
Fe2A Fe 0.6626(3) 0.1238(4) 0.3941(4) 0.0146(10) Uiso 0.122(2) 1 d . . P A .
Fe3 Fe 0.80294(5) 0.15309(6) 0.52999(5) 0.01434(18) Uani 0.878(2) 1 d . . P . .
Fe3A Fe 0.7970(4) 0.1304(5) 0.5178(4) 0.0146(10) Uiso 0.122(2) 1 d . . P . .
Fe4 Fe 0.92919(8) 0.16826(11) 0.65616(7) 0.0163(2) Uani 0.878(2) 1 d D . P A .
Fe4A Fe 0.9200(7) 0.1662(10) 0.6431(6) 0.0146(10) Uiso 0.122(2) 1 d D . P A .
Br1 Br 0.44175(4) 0.04721(5) 0.18345(4) 0.02527(16) Uani 0.878(2) 1 d D . P A .
Br1A Br 0.4237(4) 0.0439(5) 0.1872(4) 0.0341(14) Uiso 0.122(2) 1 d D . P A .
Br2 Br 1.03795(4) 0.17883(5) 0.76177(4) 0.02425(15) Uani 0.878(2) 1 d D . P . .
Br2A Br 1.0186(4) 0.1964(4) 0.7548(4) 0.0341(14) Uiso 0.122(2) 1 d D . P . .
N1 N 0.48784(19) 0.1394(2) 0.3540(2) 0.0176(7) Uani 1 1 d . . . . .
N4 N 0.5776(2) 0.1010(2) 0.4516(2) 0.0199(7) Uani 1 1 d . . . . .
N7 N 0.67954(19) 0.0772(2) 0.53459(19) 0.0157(7) Uani 1 1 d . . . . .
N10 N 0.79283(18) 0.0644(2) 0.60342(19) 0.0153(7) Uani 1 1 d . . . . .
N13 N 0.90987(19) 0.0441(2) 0.6640(2) 0.0160(7) Uani 1 1 d . . . . .
C1 C 0.4249(2) 0.1763(3) 0.3255(3) 0.0227(9) Uani 1 1 d . . . . .
H1 H 0.4081 0.1802 0.2729 0.027 Uiso 1 1 calc R U . . .
C2 C 0.3845(3) 0.2082(3) 0.3682(3) 0.0284(10) Uani 1 1 d . . . . .
H2 H 0.3407 0.2335 0.3459 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4094(3) 0.2026(3) 0.4458(3) 0.0270(10) Uani 1 1 d . . . . .
H3 H 0.3821 0.2231 0.4771 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4737(2) 0.1669(3) 0.4761(3) 0.0229(9) Uani 1 1 d . . . . .
H4 H 0.4915 0.1639 0.5286 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5134(2) 0.1349(3) 0.4292(2) 0.0172(8) Uani 1 1 d . . . . .
C6 C 0.6088(2) 0.0746(3) 0.5230(2) 0.0177(8) Uani 1 1 d . . . . .
C7 C 0.5778(2) 0.0424(3) 0.5764(3) 0.0198(8) Uani 1 1 d . . . . .
H7 H 0.5282 0.0390 0.5678 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6227(2) 0.0156(3) 0.6425(3) 0.0208(9) Uani 1 1 d . . . . .
H8 H 0.6033 -0.0055 0.6803 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6952(2) 0.0188(3) 0.6548(2) 0.0192(8) Uani 1 1 d . . . . .
H9 H 0.7253 0.0001 0.7003 0.023 Uiso 1 1 calc R U . . .
C10 C 0.7228(2) 0.0504(2) 0.5986(2) 0.0152(8) Uani 1 1 d . . . . .
C11 C 0.8440(2) 0.0122(3) 0.6410(2) 0.0165(8) Uani 1 1 d . . . . .
C12 C 0.8318(3) -0.0703(3) 0.6528(3) 0.0232(9) Uani 1 1 d . . . . .
H12 H 0.7858 -0.0921 0.6361 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8866(3) -0.1193(3) 0.6885(3) 0.0280(10) Uani 1 1 d . . . . .
H13 H 0.8782 -0.1749 0.6974 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9542(3) -0.0878(3) 0.7115(3) 0.0265(10) Uani 1 1 d . . . . .
H14 H 0.9929 -0.1210 0.7356 0.032 Uiso 1 1 calc R U . . .
C15 C 0.9633(2) -0.0062(3) 0.6981(2) 0.0209(9) Uani 1 1 d . . . . .
H15 H 1.0094 0.0159 0.7136 0.025 Uiso 1 1 calc R U . . .
N2 N 0.57361(19) -0.0460(2) 0.3200(2) 0.0180(7) Uani 1 1 d . . . . .
N5 N 0.68607(19) -0.0013(2) 0.3710(2) 0.0179(7) Uani 1 1 d . . . . .
N8 N 0.79288(19) 0.0510(2) 0.42823(19) 0.0156(7) Uani 1 1 d . . . . .
N11 N 0.8878(2) 0.1197(2) 0.4933(2) 0.0192(7) Uani 1 1 d . . . . .
N14 N 0.9752(2) 0.1953(3) 0.5697(2) 0.0221(8) Uani 1 1 d . . . . .
C16 C 0.5246(2) -0.1067(3) 0.3033(3) 0.0227(9) Uani 1 1 d . . . . .
H16 H 0.4775 -0.0927 0.2789 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5402(3) -0.1862(3) 0.3201(3) 0.0276(10) Uani 1 1 d . . . . .
H17 H 0.5046 -0.2266 0.3071 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6092(3) -0.2078(3) 0.3566(3) 0.0241(9) Uani 1 1 d . . . . .
H18 H 0.6212 -0.2628 0.3697 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6594(3) -0.1477(3) 0.3733(3) 0.0237(9) Uani 1 1 d . . . . .
H19 H 0.7067 -0.1611 0.3978 0.028 Uiso 1 1 calc R U . . .
C20 C 0.6409(2) -0.0662(3) 0.3540(2) 0.0186(8) Uani 1 1 d . . . . .
C21 C 0.7586(2) -0.0096(3) 0.3840(2) 0.0185(8) Uani 1 1 d . . . . .
C22 C 0.7948(3) -0.0658(3) 0.3522(3) 0.0298(11) Uani 1 1 d . . . . .
H22 H 0.7706 -0.1069 0.3196 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8677(3) -0.0598(4) 0.3697(4) 0.0391(14) Uani 1 1 d . . . . .
H23 H 0.8935 -0.0979 0.3489 0.047 Uiso 1 1 calc R U . . .
C24 C 0.9039(3) 0.0002(3) 0.4166(3) 0.0323(12) Uani 1 1 d . . . . .
H24 H 0.9538 0.0029 0.4294 0.039 Uiso 1 1 calc R U . . .
C25 C 0.8640(2) 0.0565(3) 0.4443(2) 0.0199(8) Uani 1 1 d . . . . .
C26 C 0.9518(2) 0.1562(3) 0.5034(3) 0.0226(9) Uani 1 1 d . . . . .
C27 C 0.9905(3) 0.1605(4) 0.4496(3) 0.0374(13) Uani 1 1 d . . . . .
H27 H 0.9756 0.1310 0.4044 0.045 Uiso 1 1 calc R U . . .
C28 C 1.0498(3) 0.2075(6) 0.4632(4) 0.058(2) Uani 1 1 d . . . . .
H28 H 1.0760 0.2113 0.4270 0.069 Uiso 1 1 calc R U . . .
C29 C 1.0718(4) 0.2499(6) 0.5299(4) 0.060(2) Uani 1 1 d . . . . .
H29 H 1.1121 0.2840 0.5395 0.072 Uiso 1 1 calc R U . . .
C30 C 1.0336(3) 0.2409(4) 0.5812(3) 0.0382(14) Uani 1 1 d . . . . .
H30 H 1.0492 0.2684 0.6275 0.046 Uiso 1 1 calc R U . . .
N3 N 0.6023(2) 0.1519(2) 0.2422(2) 0.0167(8) Uani 0.878(2) 1 d D . P A 1
N6 N 0.6629(2) 0.2052(2) 0.3559(2) 0.0167(8) Uani 0.878(2) 1 d D . P A 1
N9 N 0.7322(2) 0.2495(2) 0.4667(2) 0.0168(8) Uani 0.878(2) 1 d D . P A 1
N12 N 0.8016(2) 0.2663(3) 0.5804(2) 0.0184(8) Uani 0.878(2) 1 d D . P A 1
N15 N 0.8673(2) 0.2463(3) 0.6995(2) 0.0192(8) Uani 0.878(2) 1 d D . P A 1
C31 C 0.5878(3) 0.1506(3) 0.1668(3) 0.0199(10) Uani 0.878(2) 1 d D . P A 1
H31 H 0.5604 0.1069 0.1411 0.024 Uiso 0.878(2) 1 calc R U P A 1
C32 C 0.6104(3) 0.2088(3) 0.1256(3) 0.0231(11) Uani 0.878(2) 1 d D . P A 1
H32 H 0.5993 0.2056 0.0729 0.028 Uiso 0.878(2) 1 calc R U P A 1
C33 C 0.6503(3) 0.2729(3) 0.1639(3) 0.0253(12) Uani 0.878(2) 1 d D . P A 1
H33 H 0.6664 0.3147 0.1371 0.030 Uiso 0.878(2) 1 calc R U P A 1
C34 C 0.6662(3) 0.2759(3) 0.2399(3) 0.0228(10) Uani 0.878(2) 1 d D . P A 1
H34 H 0.6926 0.3202 0.2658 0.027 Uiso 0.878(2) 1 calc R U P A 1
C35 C 0.6432(3) 0.2128(3) 0.2800(3) 0.0163(9) Uani 0.878(2) 1 d D . P A 1
C36 C 0.6860(3) 0.2702(3) 0.4018(3) 0.0180(9) Uani 0.878(2) 1 d D . P A 1
C37 C 0.6602(3) 0.3502(3) 0.3914(3) 0.0255(11) Uani 0.878(2) 1 d D . P A 1
H37 H 0.6258 0.3650 0.3473 0.031 Uiso 0.878(2) 1 calc R U P A 1
C38 C 0.6859(3) 0.4067(3) 0.4464(3) 0.0324(13) Uani 0.878(2) 1 d D . P A 1
H38 H 0.6697 0.4613 0.4392 0.039 Uiso 0.878(2) 1 calc R U P A 1
C39 C 0.7348(3) 0.3860(3) 0.5120(3) 0.0291(12) Uani 0.878(2) 1 d D . P A 1
H39 H 0.7535 0.4258 0.5489 0.035 Uiso 0.878(2) 1 calc R U P A 1
C40 C 0.7558(3) 0.3046(3) 0.5221(3) 0.0206(10) Uani 0.878(2) 1 d D . P A 1
C41 C 0.8163(3) 0.2908(3) 0.6528(3) 0.0192(10) Uani 0.878(2) 1 d D . P A 1
C42 C 0.7805(3) 0.3514(3) 0.6826(3) 0.0251(11) Uani 0.878(2) 1 d D . P A 1
H42 H 0.7475 0.3857 0.6501 0.030 Uiso 0.878(2) 1 calc R U P A 1
C43 C 0.7932(3) 0.3611(4) 0.7578(3) 0.0292(12) Uani 0.878(2) 1 d D . P A 1
H43 H 0.7686 0.4016 0.7775 0.035 Uiso 0.878(2) 1 calc R U P A 1
C44 C 0.8423(3) 0.3112(4) 0.8058(3) 0.0294(12) Uani 0.878(2) 1 d D . P A 1
H44 H 0.8502 0.3151 0.8583 0.035 Uiso 0.878(2) 1 calc R U P A 1
C45 C 0.8790(3) 0.2561(4) 0.7741(3) 0.0250(11) Uani 0.878(2) 1 d D . P A 1
H45 H 0.9140 0.2236 0.8060 0.030 Uiso 0.878(2) 1 calc R U P A 1
N3A N 0.5783(14) 0.1400(15) 0.2040(11) 0.019(3) Uiso 0.122(2) 1 d D . P A 2
N6A N 0.6499(18) 0.2026(15) 0.3063(10) 0.019(3) Uiso 0.122(2) 1 d D . P A 2
N9A N 0.7179(15) 0.2408(12) 0.4179(10) 0.019(3) Uiso 0.122(2) 1 d D . P A 2
N12A N 0.7883(13) 0.2516(12) 0.5333(9) 0.019(3) Uiso 0.122(2) 1 d D . P A 2
N15A N 0.8482(14) 0.2555(15) 0.6575(11) 0.019(3) Uiso 0.122(2) 1 d D . P A 2
C31A C 0.5552(18) 0.1284(19) 0.1294(12) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
H31A H 0.5216 0.0868 0.1117 0.031 Uiso 0.122(2) 1 calc R U P A 2
C32A C 0.5780(18) 0.174(2) 0.0783(11) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
H32A H 0.5623 0.1627 0.0266 0.031 Uiso 0.122(2) 1 calc R U P A 2
C33A C 0.6251(19) 0.237(2) 0.1052(12) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
H33A H 0.6409 0.2706 0.0713 0.031 Uiso 0.122(2) 1 calc R U P A 2
C34A C 0.649(2) 0.251(2) 0.1800(13) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
H34A H 0.6817 0.2930 0.1980 0.031 Uiso 0.122(2) 1 calc R U P A 2
C35A C 0.6239(17) 0.2019(18) 0.2308(10) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
C36A C 0.6847(18) 0.2653(13) 0.3478(11) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
C37A C 0.6908(18) 0.3463(13) 0.3265(12) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
H37A H 0.6691 0.3640 0.2773 0.031 Uiso 0.122(2) 1 calc R U P A 2
C38A C 0.7291(18) 0.3996(12) 0.3788(13) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
H38A H 0.7306 0.4555 0.3663 0.031 Uiso 0.122(2) 1 calc R U P A 2
C39A C 0.7655(18) 0.3736(13) 0.4491(13) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
H39A H 0.7946 0.4098 0.4834 0.031 Uiso 0.122(2) 1 calc R U P A 2
C40A C 0.7579(17) 0.2923(12) 0.4681(10) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
C41A C 0.800(2) 0.2900(19) 0.6006(10) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
C42A C 0.7661(17) 0.3634(16) 0.6118(12) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
H42A H 0.7353 0.3902 0.5708 0.031 Uiso 0.122(2) 1 calc R U P A 2
C43A C 0.7780(19) 0.3957(18) 0.6814(13) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
H43A H 0.7570 0.4459 0.6889 0.031 Uiso 0.122(2) 1 calc R U P A 2
C44A C 0.821(2) 0.354(2) 0.7418(12) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
H44A H 0.8240 0.3696 0.7917 0.031 Uiso 0.122(2) 1 calc R U P A 2
C45A C 0.8603(17) 0.2896(19) 0.7261(11) 0.026(2) Uiso 0.122(2) 1 d D . P A 2
H45A H 0.8972 0.2682 0.7650 0.031 Uiso 0.122(2) 1 calc R U P A 2
C46 C 0.5551(5) 0.5901(7) 0.6002(4) 0.047(3) Uani 0.692(3) 1 d D . P B 3
H46A H 0.5414 0.6451 0.6129 0.057 Uiso 0.692(3) 1 calc R U P B 3
H46B H 0.5192 0.5514 0.6082 0.057 Uiso 0.692(3) 1 calc R U P B 3
Cl1 Cl 0.5549(2) 0.5884(3) 0.5056(2) 0.0494(9) Uani 0.692(3) 1 d D . P B 3
Cl2 Cl 0.63612(19) 0.5651(2) 0.66034(16) 0.0578(9) Uani 0.692(3) 1 d D . P B 3
C46A C 0.517(2) 0.596(4) 0.5896(18) 0.049(2) Uiso 0.122(2) 1 d D . P A 4
H46C H 0.5129 0.5415 0.6109 0.059 Uiso 0.122(2) 1 calc R U P A 4
H46D H 0.5548 0.6258 0.6254 0.059 Uiso 0.122(2) 1 calc R U P A 4
Cl1A Cl 0.5411(19) 0.584(3) 0.506(2) 0.0646(13) Uiso 0.122(2) 1 d D . P A 4
Cl2A Cl 0.4384(9) 0.6476(11) 0.5791(10) 0.0646(13) Uiso 0.122(2) 1 d D . P A 4
C46B C 0.5823(12) 0.578(4) 0.6064(9) 0.049(2) Uiso 0.186(3) 1 d D . P C 5
H46E H 0.5654 0.6322 0.6170 0.059 Uiso 0.186(3) 1 calc R U P C 5
H46F H 0.5447 0.5380 0.6070 0.059 Uiso 0.186(3) 1 calc R U P C 5
Cl1B Cl 0.5978(7) 0.5789(8) 0.5179(6) 0.0646(13) Uiso 0.186(3) 1 d D . P C 5
Cl2B Cl 0.6568(9) 0.5531(12) 0.6757(8) 0.0646(13) Uiso 0.186(3) 1 d D . P C 5
C47 C 0.8402(6) 0.3910(8) 0.3971(6) 0.049(2) Uiso 0.477(5) 1 d D . P D 6
H47A H 0.8192 0.4266 0.4285 0.059 Uiso 0.477(5) 1 calc R U P D 6
H47B H 0.8061 0.3468 0.3776 0.059 Uiso 0.477(5) 1 calc R U P D 6
Cl3 Cl 0.85324(18) 0.4476(2) 0.32231(16) 0.0411(9) Uani 0.477(5) 1 d D . P D 6
Cl4 Cl 0.91671(18) 0.34864(18) 0.45171(16) 0.0415(9) Uani 0.477(5) 1 d D . P D
6
C48 C 0.8788(9) 0.5482(8) 0.5952(7) 0.049(2) Uiso 0.384(4) 1 d D . P E 8
H48A H 0.8995 0.5908 0.6318 0.059 Uiso 0.384(4) 1 calc R U P E 8
H48B H 0.8270 0.5549 0.5818 0.059 Uiso 0.384(4) 1 calc R U P E 8
Cl5 Cl 0.90960(19) 0.5605(2) 0.5149(2) 0.0355(10) Uani 0.384(4) 1 d D . P E 8
Cl6 Cl 0.9003(2) 0.4539(3) 0.6348(2) 0.0608(17) Uani 0.384(4) 1 d D . P E 8
C49 C 0.7541(13) 0.6235(8) 0.3349(8) 0.049(2) Uiso 0.301(5) 1 d D . P F 9
H49A H 0.7085 0.6020 0.3052 0.059 Uiso 0.301(5) 1 calc R U P F 9
H49B H 0.7906 0.5825 0.3337 0.059 Uiso 0.301(5) 1 calc R U P F 9
Cl7 Cl 0.7732(4) 0.7121(5) 0.2932(4) 0.0646(13) Uiso 0.301(5) 1 d D . P F 9
Cl8 Cl 0.7496(4) 0.6351(5) 0.4258(4) 0.0646(13) Uiso 0.301(5) 1 d D . P F 9
C50 C 0.7883(11) 0.5960(15) 0.651(2) 0.049(2) Uiso 0.151(4) 1 d D . P G 10
H50A H 0.8042 0.5558 0.6188 0.059 Uiso 0.151(4) 1 calc R U P G 10
H50B H 0.8232 0.5964 0.6996 0.059 Uiso 0.151(4) 1 calc R U P G 10
Cl9 Cl 0.7861(8) 0.6924(8) 0.6102(8) 0.0646(13) Uiso 0.151(4) 1 d D . P G 10
Cl10 Cl 0.7076(7) 0.5655(8) 0.6624(8) 0.0646(13) Uiso 0.151(4) 1 d D . P G 10
O1 O 0.7628(4) 0.6824(5) 0.4393(4) 0.0512(13) Uani 0.616(4) 1 d D . P E 11
C51 C 0.7510(5) 0.6287(6) 0.3772(5) 0.0512(13) Uani 0.616(4) 1 d D . P E 11
H51A H 0.7016 0.6098 0.3636 0.061 Uiso 0.616(4) 1 calc R U P E 11
H51B H 0.7821 0.5807 0.3896 0.061 Uiso 0.616(4) 1 calc R U P E 11
C52 C 0.7664(5) 0.6738(7) 0.3146(6) 0.0512(13) Uani 0.616(4) 1 d D . P E 11
H52A H 0.7587 0.6381 0.2710 0.077 Uiso 0.616(4) 1 calc R U P E 11
H52B H 0.7353 0.7211 0.3026 0.077 Uiso 0.616(4) 1 calc R U P E 11
H52C H 0.8155 0.6920 0.3285 0.077 Uiso 0.616(4) 1 calc R U P E 11
C53 C 0.7469(5) 0.6492(6) 0.5019(5) 0.0512(13) Uani 0.616(4) 1 d D . P E 11
H53A H 0.7683 0.5944 0.5111 0.061 Uiso 0.616(4) 1 calc R U P E 11
H53B H 0.6953 0.6427 0.4919 0.061 Uiso 0.616(4) 1 calc R U P E 11
C54 C 0.7726(5) 0.6999(7) 0.5706(6) 0.0512(13) Uani 0.616(4) 1 d D . P E 11
H54A H 0.7600 0.6735 0.6125 0.077 Uiso 0.616(4) 1 calc R U P E 11
H54B H 0.8239 0.7055 0.5816 0.077 Uiso 0.616(4) 1 calc R U P E 11
H54C H 0.7508 0.7538 0.5624 0.077 Uiso 0.616(4) 1 calc R U P E 11
O2 O 0.8884(7) 0.4683(9) 0.4644(7) 0.066(3) Uiso 0.379(10) 1 d D . P H 12
C55 C 0.9265(11) 0.4414(11) 0.5370(8) 0.066(3) Uiso 0.379(10) 1 d D . P H 12
H55A H 0.9689 0.4117 0.5324 0.079 Uiso 0.379(10) 1 calc R U P H 12
H55B H 0.8967 0.4025 0.5557 0.079 Uiso 0.379(10) 1 calc R U P H 12
C56 C 0.9486(11) 0.5062(12) 0.5924(10) 0.066(3) Uiso 0.379(10) 1 d D . P H 12
H56A H 0.9740 0.4823 0.6400 0.099 Uiso 0.379(10) 1 calc R U P H 12
H56B H 0.9794 0.5444 0.5755 0.099 Uiso 0.379(10) 1 calc R U P H 12
H56C H 0.9070 0.5352 0.5988 0.099 Uiso 0.379(10) 1 calc R U P H 12
C57 C 0.8850(12) 0.4099(12) 0.4087(9) 0.066(3) Uiso 0.379(10) 1 d D . P H 12
H57A H 0.8697 0.3580 0.4266 0.079 Uiso 0.379(10) 1 calc R U P H 12
H57B H 0.9333 0.4015 0.4037 0.079 Uiso 0.379(10) 1 calc R U P H 12
C58 C 0.8387(13) 0.4257(17) 0.3333(10) 0.066(3) Uiso 0.379(10) 1 d D . P H 12
H58A H 0.8418 0.3799 0.3006 0.099 Uiso 0.379(10) 1 calc R U P H 12
H58B H 0.7900 0.4319 0.3364 0.099 Uiso 0.379(10) 1 calc R U P H 12
H58C H 0.8539 0.4756 0.3133 0.099 Uiso 0.379(10) 1 calc R U P H 12


_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 N2 2.067(4) . ?
Fe1 N1 2.089(4) . ?
Fe1 N3 2.096(4) . ?
Fe1 N3A 2.23(2) . ?
Fe1 Br1 2.5314(11) . ?
Fe1 Fe2A 2.693(6) . ?
Fe1 Br1A 2.731(8) . ?
Fe1 Fe2 2.9747(12) . ?
Fe1A N3 1.979(12) . ?
Fe1A N3A 2.04(2) . ?
Fe1A N1 2.096(13) . ?
Fe1A N2 2.293(12) . ?
Fe1A Br1 2.313(9) . ?
Fe1A Br1A 2.525(8) . ?
Fe1A Fe2A 2.890(10) . ?
Fe2 Fe2A 0.550(7) . ?
Fe2 N5 1.993(4) . ?
Fe2 N6 2.011(4) . ?
Fe2 N4 2.108(4) . ?
Fe2 N7 2.175(4) . ?
Fe2 N9A 2.425(19) . ?
Fe2 Fe3A 2.701(8) . ?
Fe2 Fe3 2.9711(11) . ?
Fe2A N6 1.515(8) . ?
Fe2A N6A 2.05(2) . ?
Fe2A N5 2.176(7) . ?
Fe2A N9A 2.198(19) . ?
Fe2A N4 2.238(7) . ?
Fe2A C36 2.447(8) . ?
Fe3 N12A 1.65(2) . ?
Fe3 N11 2.036(4) . ?
Fe3 N10 2.042(4) . ?
Fe3 N12 2.087(4) . ?
Fe3 N9 2.234(4) . ?
Fe3 Fe4A 2.698(9) . ?
Fe3 Fe4 2.9551(12) . ?
Fe3A N10 1.946(9) . ?
Fe3A N11 1.963(9) . ?
Fe3A N12A 2.03(2) . ?
Fe3A N8 2.103(8) . ?
Fe3A N9 2.395(9) . ?
Fe3A C25 2.454(9) . ?
Fe3A Fe4A 2.954(11) . ?
Fe4 N15 2.071(5) . ?
Fe4 N14 2.088(4) . ?
Fe4 N13 2.088(4) . ?
Fe4 N15A 2.15(2) . ?
Fe4 Br2A 2.238(7) . ?
Fe4 Br2 2.5100(12) . ?
Fe4A N14 2.010(16) . ?
Fe4A N13 2.065(17) . ?
Fe4A N15A 2.10(3) . ?
Fe4A N15 2.116(16) . ?
Fe4A Br2A 2.499(8) . ?
Fe4A Br2 2.767(9) . ?
N1 C1 1.358(6) . ?
N1 C5 1.362(6) . ?
N4 C5 1.346(6) . ?
N4 C6 1.381(5) . ?
N7 C10 1.347(5) . ?
N7 C6 1.354(6) . ?
N10 C11 1.369(6) . ?
N10 C10 1.377(5) . ?
N13 C15 1.359(6) . ?
N13 C11 1.361(5) . ?
C1 C2 1.367(7) . ?
C2 C3 1.404(7) . ?
C3 C4 1.377(7) . ?
C4 C5 1.415(6) . ?
C6 C7 1.397(6) . ?
C7 C8 1.388(6) . ?
C8 C9 1.386(6) . ?
C9 C10 1.397(6) . ?
C11 C12 1.405(6) . ?
C12 C13 1.371(7) . ?
C13 C14 1.390(7) . ?
C14 C15 1.385(7) . ?
N2 C20 1.353(6) . ?
N2 C16 1.366(6) . ?
N5 C20 1.373(6) . ?
N5 C21 1.392(5) . ?
N8 C21 1.356(6) . ?
N8 C25 1.356(6) . ?
N11 C26 1.364(6) . ?
N11 C25 1.382(6) . ?
N14 C30 1.342(6) . ?
N14 C26 1.362(6) . ?
C16 C17 1.361(7) . ?
C17 C18 1.399(7) . ?
C18 C19 1.375(7) . ?
C19 C20 1.411(7) . ?
C21 C22 1.388(6) . ?
C22 C23 1.390(7) . ?
C23 C24 1.385(7) . ?
C24 C25 1.397(6) . ?
C26 C27 1.408(7) . ?
C27 C28 1.368(8) . ?
C28 C29 1.391(9) . ?
C29 C30 1.368(8) . ?
N3 C31 1.359(6) . ?
N3 C35 1.361(6) . ?
N6 C35 1.370(6) . ?
N6 C36 1.370(6) . ?
N9 C36 1.354(6) . ?
N9 C40 1.360(6) . ?
N12 C41 1.364(6) . ?
N12 C40 1.373(6) . ?
N15 C45 1.356(6) . ?
N15 C41 1.360(7) . ?
C31 C32 1.369(7) . ?
C32 C33 1.396(8) . ?
C33 C34 1.368(8) . ?
C34 C35 1.420(7) . ?
C36 C37 1.406(7) . ?
C37 C38 1.378(8) . ?
C38 C39 1.388(8) . ?
C39 C40 1.399(7) . ?
C41 C42 1.413(7) . ?
C42 C43 1.365(8) . ?
C43 C44 1.400(9) . ?
C44 C45 1.382(8) . ?
N3A C31A 1.359(11) . ?
N3A C35A 1.363(11) . ?
N6A C36A 1.361(11) . ?
N6A C35A 1.366(11) . ?
N9A C40A 1.353(11) . ?
N9A C36A 1.359(11) . ?
N12A C41A 1.368(11) . ?
N12A C40A 1.379(11) . ?
N15A C41A 1.355(11) . ?
N15A C45A 1.357(11) . ?
C31A C32A 1.371(12) . ?
C32A C33A 1.396(12) . ?
C33A C34A 1.368(12) . ?
C34A C35A 1.420(11) . ?
C36A C37A 1.405(11) . ?
C37A C38A 1.380(12) . ?
C38A C39A 1.387(12) . ?
C39A C40A 1.400(11) . ?
C41A C42A 1.416(12) . ?
C42A C43A 1.363(12) . ?
C43A C44A 1.402(13) . ?
C44A C45A 1.384(12) . ?
C46 Cl2 1.744(9) . ?
C46 Cl1 1.759(7) . ?
C46A Cl2A 1.733(11) . ?
C46A Cl1A 1.752(10) . ?
C46B Cl2B 1.732(11) . ?
C46B Cl1B 1.752(10) . ?
C47 Cl4 1.731(10) . ?
C47 Cl3 1.748(9) . ?
C48 Cl6 1.722(10) . ?
C48 Cl5 1.763(9) . ?
C49 Cl8 1.726(10) . ?
C49 Cl7 1.737(10) . ?
C50 Cl10 1.733(11) . ?
C50 Cl9 1.750(10) . ?
O1 C53 1.394(8) . ?
O1 C51 1.424(8) . ?
C51 C52 1.477(9) . ?
C53 C54 1.500(8) . ?
O2 C57 1.401(12) . ?
O2 C55 1.435(11) . ?
C55 C56 1.468(12) . ?
C57 C58 1.485(12) . ?

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
N2 Fe1 N1 121.12(15) . . ?
N2 Fe1 N3 123.32(16) . . ?
N1 Fe1 N3 110.87(16) . . ?
N2 Fe1 N3A 122.0(8) . . ?
N1 Fe1 N3A 116.8(8) . . ?
N2 Fe1 Br1 97.96(11) . . ?
N1 Fe1 Br1 95.07(11) . . ?
N3 Fe1 Br1 98.44(13) . . ?
N3A Fe1 Br1 78.7(6) . . ?
N2 Fe1 Fe2A 89.98(18) . . ?
N1 Fe1 Fe2A 87.48(17) . . ?
N3 Fe1 Fe2A 70.5(2) . . ?
N3A Fe1 Fe2A 90.4(6) . . ?
Br1 Fe1 Fe2A 168.80(15) . . ?
N2 Fe1 Br1A 97.6(2) . . ?
N1 Fe1 Br1A 89.2(2) . . ?
N3 Fe1 Br1A 104.4(2) . . ?
N3A Fe1 Br1A 85.0(6) . . ?
Br1 Fe1 Br1A 7.13(17) . . ?
Fe2A Fe1 Br1A 172.4(2) . . ?
N2 Fe1 Fe2 81.77(10) . . ?
N1 Fe1 Fe2 87.59(11) . . ?
N3 Fe1 Fe2 79.30(13) . . ?
N3A Fe1 Fe2 98.9(6) . . ?
Br1 Fe1 Fe2 177.01(6) . . ?
Fe2A Fe1 Fe2 9.56(15) . . ?
Br1A Fe1 Fe2 175.81(17) . . ?
N3 Fe1A N1 115.5(6) . . ?
N3A Fe1A N1 125.7(10) . . ?
N3 Fe1A N2 117.9(6) . . ?
N3A Fe1A N2 120.3(11) . . ?
N1 Fe1A N2 111.0(5) . . ?
N3 Fe1A Br1 109.8(5) . . ?
N3A Fe1A Br1 88.0(7) . . ?
N1 Fe1A Br1 101.7(4) . . ?
N2 Fe1A Br1 98.3(4) . . ?
N3 Fe1A Br1A 116.2(5) . . ?
N3A Fe1A Br1A 94.7(7) . . ?
N1 Fe1A Br1A 94.8(5) . . ?
N2 Fe1A Br1A 97.9(4) . . ?
Br1 Fe1A Br1A 7.57(18) . . ?
N3 Fe1A Fe2A 67.4(3) . . ?
N3A Fe1A Fe2A 89.0(7) . . ?
N1 Fe1A Fe2A 82.3(4) . . ?
N2 Fe1A Fe2A 80.9(3) . . ?
Br1 Fe1A Fe2A 176.0(6) . . ?
Br1A Fe1A Fe2A 176.2(6) . . ?
Fe2A Fe2 N5 102.2(7) . . ?
Fe2A Fe2 N6 22.0(7) . . ?
N5 Fe2 N6 117.75(17) . . ?
Fe2A Fe2 N4 96.4(7) . . ?
N5 Fe2 N4 110.01(15) . . ?
N6 Fe2 N4 103.51(16) . . ?
Fe2A Fe2 N7 149.0(7) . . ?
N5 Fe2 N7 106.41(15) . . ?
N6 Fe2 N7 135.64(15) . . ?
N4 Fe2 N7 62.62(14) . . ?
Fe2A Fe2 N9A 59.6(8) . . ?
N5 Fe2 N9A 135.3(8) . . ?
N4 Fe2 N9A 112.3(8) . . ?
N7 Fe2 N9A 105.2(5) . . ?
Fe2A Fe2 Fe3A 121.7(7) . . ?
N5 Fe2 Fe3A 103.8(2) . . ?
N6 Fe2 Fe3A 101.2(2) . . ?
N4 Fe2 Fe3A 121.17(19) . . ?
N7 Fe2 Fe3A 62.36(19) . . ?
N9A Fe2 Fe3A 65.2(5) . . ?
Fe2A Fe2 Fe3 117.7(7) . . ?
N5 Fe2 Fe3 110.63(11) . . ?
N6 Fe2 Fe3 96.43(12) . . ?
N4 Fe2 Fe3 118.14(11) . . ?
N7 Fe2 Fe3 62.40(10) . . ?
N9A Fe2 Fe3 59.7(5) . . ?
Fe3A Fe2 Fe3 6.93(16) . . ?
Fe2A Fe2 Fe1 54.5(7) . . ?
N5 Fe2 Fe1 72.13(11) . . ?
N6 Fe2 Fe1 75.88(12) . . ?
N4 Fe2 Fe1 66.34(10) . . ?
N7 Fe2 Fe1 124.56(10) . . ?
N9A Fe2 Fe1 113.0(4) . . ?
Fe3A Fe2 Fe1 172.49(17) . . ?
Fe3 Fe2 Fe1 172.08(4) . . ?
Fe2 Fe2A N6 150.2(9) . . ?
Fe2 Fe2A N6A 167.3(13) . . ?
Fe2 Fe2A N5 63.5(6) . . ?
N6 Fe2A N5 135.6(4) . . ?
N6A Fe2A N5 115.3(9) . . ?
Fe2 Fe2A N9A 107.9(8) . . ?
N6A Fe2A N9A 63.8(6) . . ?
N5 Fe2A N9A 138.4(9) . . ?
Fe2 Fe2A N4 69.4(6) . . ?
N6 Fe2A N4 117.8(4) . . ?
N6A Fe2A N4 122.4(11) . . ?
N5 Fe2A N4 99.1(3) . . ?
N9A Fe2A N4 116.3(9) . . ?
Fe2 Fe2A C36 121.2(7) . . ?
N6 Fe2A C36 30.3(2) . . ?
N5 Fe2A C36 153.5(3) . . ?
N4 Fe2A C36 106.9(3) . . ?
Fe2 Fe2A Fe1 115.9(7) . . ?
N6 Fe2A Fe1 93.0(3) . . ?
N6A Fe2A Fe1 74.7(7) . . ?
N5 Fe2A Fe1 76.2(2) . . ?
N9A Fe2A Fe1 134.3(6) . . ?
N4 Fe2A Fe1 70.62(19) . . ?
C36 Fe2A Fe1 117.2(3) . . ?
Fe2 Fe2A Fe1A 120.7(8) . . ?
N6 Fe2A Fe1A 88.2(4) . . ?
N6A Fe2A Fe1A 70.0(7) . . ?
N5 Fe2A Fe1A 79.5(3) . . ?
N9A Fe2A Fe1A 129.7(6) . . ?
N4 Fe2A Fe1A 73.1(3) . . ?
C36 Fe2A Fe1A 112.7(4) . . ?
Fe1 Fe2A Fe1A 4.8(2) . . ?
N12A Fe3 N11 116.3(10) . . ?
N12A Fe3 N10 128.9(8) . . ?
N11 Fe3 N10 105.18(15) . . ?
N11 Fe3 N12 119.84(17) . . ?
N10 Fe3 N12 108.70(16) . . ?
N11 Fe3 N9 117.89(15) . . ?
N10 Fe3 N9 134.77(15) . . ?
N12 Fe3 N9 61.71(16) . . ?
N12A Fe3 Fe4A 90.8(8) . . ?
N11 Fe3 Fe4A 71.0(4) . . ?
N10 Fe3 Fe4A 75.3(4) . . ?
N12 Fe3 Fe4A 71.6(4) . . ?
N9 Fe3 Fe4A 130.1(4) . . ?
N12A Fe3 Fe4 90.4(7) . . ?
N11 Fe3 Fe4 72.24(11) . . ?
N10 Fe3 Fe4 74.69(11) . . ?
N12 Fe3 Fe4 70.90(13) . . ?
N9 Fe3 Fe4 129.81(12) . . ?
Fe4A Fe3 Fe4 1.3(4) . . ?
N12A Fe3 Fe2 99.5(7) . . ?
N11 Fe3 Fe2 109.24(11) . . ?
N10 Fe3 Fe2 93.28(11) . . ?
N12 Fe3 Fe2 116.61(13) . . ?
N9 Fe3 Fe2 61.02(11) . . ?
Fe4A Fe3 Fe2 168.0(3) . . ?
Fe4 Fe3 Fe2 167.67(6) . . ?
N10 Fe3A N11 111.9(4) . . ?
N10 Fe3A N12A 114.1(7) . . ?
N11 Fe3A N12A 103.7(9) . . ?
N10 Fe3A N8 107.5(4) . . ?
N11 Fe3A N8 67.1(3) . . ?
N12A Fe3A N8 137.4(6) . . ?
N10 Fe3A N9 130.6(4) . . ?
N11 Fe3A N9 113.8(4) . . ?
N8 Fe3A N9 106.6(3) . . ?
N10 Fe3A C25 108.8(4) . . ?
N11 Fe3A C25 34.24(19) . . ?
N12A Fe3A C25 130.0(8) . . ?
N8 Fe3A C25 33.51(18) . . ?
N9 Fe3A C25 119.4(3) . . ?
N10 Fe3A Fe2 104.4(3) . . ?
N11 Fe3A Fe2 123.2(4) . . ?
N12A Fe3A Fe2 99.3(7) . . ?
N8 Fe3A Fe2 61.0(2) . . ?
N9 Fe3A Fe2 64.1(2) . . ?
C25 Fe3A Fe2 93.6(3) . . ?
N10 Fe3A Fe4A 70.4(4) . . ?
N11 Fe3A Fe4A 65.9(4) . . ?
N12A Fe3A Fe4A 76.9(7) . . ?
N8 Fe3A Fe4A 127.2(5) . . ?
N9 Fe3A Fe4A 113.2(4) . . ?
C25 Fe3A Fe4A 95.1(4) . . ?
Fe2 Fe3A Fe4A 170.9(4) . . ?
N15 Fe4 N14 125.75(19) . . ?
N15 Fe4 N13 116.27(18) . . ?
N14 Fe4 N13 112.63(17) . . ?
N14 Fe4 N15A 109.7(7) . . ?
N13 Fe4 N15A 120.2(8) . . ?
N15 Fe4 Br2A 88.2(2) . . ?
N14 Fe4 Br2A 100.5(2) . . ?
N13 Fe4 Br2A 105.3(2) . . ?
N15A Fe4 Br2A 106.3(6) . . ?
N15 Fe4 Br2 96.91(13) . . ?
N14 Fe4 Br2 97.84(12) . . ?
N13 Fe4 Br2 98.45(12) . . ?
N15A Fe4 Br2 115.4(6) . . ?
Br2A Fe4 Br2 9.25(18) . . ?
N15 Fe4 Fe3 84.47(13) . . ?
N14 Fe4 Fe3 81.32(11) . . ?
N13 Fe4 Fe3 80.91(11) . . ?
N15A Fe4 Fe3 65.9(6) . . ?
Br2A Fe4 Fe3 172.0(2) . . ?
Br2 Fe4 Fe3 178.62(8) . . ?
N14 Fe4A N13 117.1(8) . . ?
N14 Fe4A N15A 114.8(11) . . ?
N13 Fe4A N15A 123.7(11) . . ?
N14 Fe4A N15 127.6(8) . . ?
N13 Fe4A N15 115.3(8) . . ?
N14 Fe4A Br2A 94.5(5) . . ?
N13 Fe4A Br2A 97.4(5) . . ?
N15A Fe4A Br2A 99.1(8) . . ?
N15 Fe4A Br2A 80.7(4) . . ?
N14 Fe4A Fe3 89.5(4) . . ?
N13 Fe4A Fe3 88.0(4) . . ?
N15A Fe4A Fe3 71.9(7) . . ?
N15 Fe4A Fe3 90.4(5) . . ?
Br2A Fe4A Fe3 170.9(7) . . ?
N14 Fe4A Br2 92.0(5) . . ?
N13 Fe4A Br2 91.4(4) . . ?
N15A Fe4A Br2 107.4(7) . . ?
N15 Fe4A Br2 88.6(4) . . ?
Br2A Fe4A Br2 8.40(16) . . ?
Fe3 Fe4A Br2 178.5(7) . . ?
N14 Fe4A Fe3A 89.3(4) . . ?
N13 Fe4A Fe3A 81.7(4) . . ?
N15A Fe4A Fe3A 78.4(7) . . ?
N15 Fe4A Fe3A 96.2(5) . . ?
Br2A Fe4A Fe3A 176.1(7) . . ?
Fe3 Fe4A Fe3A 7.16(15) . . ?
Br2 Fe4A Fe3A 172.8(7) . . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Fe1 126.0(3) . . ?
C5 N1 Fe1 114.5(3) . . ?
C1 N1 Fe1A 118.2(4) . . ?
C5 N1 Fe1A 122.7(4) . . ?
C5 N4 C6 125.2(4) . . ?
C5 N4 Fe2 136.8(3) . . ?
C6 N4 Fe2 94.8(3) . . ?
C5 N4 Fe2A 122.7(4) . . ?
C6 N4 Fe2A 108.2(3) . . ?
C10 N7 C6 121.3(4) . . ?
C10 N7 Fe2 144.1(3) . . ?
C6 N7 Fe2 92.7(3) . . ?
C11 N10 C10 121.3(4) . . ?
C11 N10 Fe3A 125.9(4) . . ?
C10 N10 Fe3A 107.0(4) . . ?
C11 N10 Fe3 127.1(3) . . ?
C10 N10 Fe3 110.2(3) . . ?
C15 N13 C11 118.2(4) . . ?
C15 N13 Fe4A 125.4(4) . . ?
C11 N13 Fe4A 116.5(4) . . ?
C15 N13 Fe4 119.6(3) . . ?
C11 N13 Fe4 122.0(3) . . ?
N1 C1 C2 123.6(4) . . ?
C1 C2 C3 118.2(4) . . ?
C4 C3 C2 119.3(4) . . ?
C3 C4 C5 120.1(4) . . ?
N4 C5 N1 114.1(4) . . ?
N4 C5 C4 126.0(4) . . ?
N1 C5 C4 119.9(4) . . ?
N7 C6 N4 109.0(4) . . ?
N7 C6 C7 121.3(4) . . ?
N4 C6 C7 129.5(4) . . ?
C8 C7 C6 117.1(4) . . ?
C9 C8 C7 121.8(4) . . ?
C8 C9 C10 118.3(4) . . ?
N7 C10 N10 113.4(4) . . ?
N7 C10 C9 120.2(4) . . ?
N10 C10 C9 126.1(4) . . ?
N13 C11 N10 115.7(4) . . ?
N13 C11 C12 120.6(4) . . ?
N10 C11 C12 123.6(4) . . ?
C13 C12 C11 120.0(4) . . ?
C12 C13 C14 120.0(4) . . ?
C15 C14 C13 117.6(4) . . ?
N13 C15 C14 123.6(4) . . ?
C20 N2 C16 118.4(4) . . ?
C20 N2 Fe1 120.9(3) . . ?
C16 N2 Fe1 120.7(3) . . ?
C20 N2 Fe1A 124.3(4) . . ?
C16 N2 Fe1A 117.1(4) . . ?
C20 N5 C21 122.6(4) . . ?
C20 N5 Fe2 128.5(3) . . ?
C21 N5 Fe2 105.1(3) . . ?
C20 N5 Fe2A 128.5(3) . . ?
C21 N5 Fe2A 108.6(3) . . ?
C21 N8 C25 120.4(4) . . ?
C21 N8 Fe3A 148.1(4) . . ?
C25 N8 Fe3A 87.6(3) . . ?
C26 N11 C25 124.4(4) . . ?
C26 N11 Fe3A 142.4(4) . . ?
C25 N11 Fe3A 92.7(3) . . ?
C26 N11 Fe3 130.1(3) . . ?
C25 N11 Fe3 104.9(3) . . ?
C30 N14 C26 119.0(4) . . ?
C30 N14 Fe4A 128.0(4) . . ?
C26 N14 Fe4A 112.8(4) . . ?
C30 N14 Fe4 121.3(3) . . ?
C26 N14 Fe4 119.0(3) . . ?
C17 C16 N2 123.1(4) . . ?
C16 C17 C18 119.2(4) . . ?
C19 C18 C17 118.5(4) . . ?
C18 C19 C20 120.2(4) . . ?
N2 C20 N5 114.5(4) . . ?
N2 C20 C19 120.6(4) . . ?
N5 C20 C19 124.8(4) . . ?
N8 C21 C22 121.2(4) . . ?
N8 C21 N5 111.1(4) . . ?
C22 C21 N5 127.4(4) . . ?
C21 C22 C23 117.7(4) . . ?
C24 C23 C22 122.0(5) . . ?
C23 C24 C25 117.2(4) . . ?
N8 C25 N11 110.5(4) . . ?
N8 C25 C24 121.4(4) . . ?
N11 C25 C24 127.9(4) . . ?
N8 C25 Fe3A 58.9(3) . . ?
N11 C25 Fe3A 53.1(3) . . ?
C24 C25 Fe3A 165.7(4) . . ?
N14 C26 N11 114.6(4) . . ?
N14 C26 C27 120.1(4) . . ?
N11 C26 C27 125.1(4) . . ?
C28 C27 C26 119.3(5) . . ?
C27 C28 C29 120.1(5) . . ?
C30 C29 C28 117.9(5) . . ?
N14 C30 C29 123.4(5) . . ?
C31 N3 C35 119.0(4) . . ?
C31 N3 Fe1A 112.1(4) . . ?
C35 N3 Fe1A 126.2(5) . . ?
C31 N3 Fe1 118.0(3) . . ?
C35 N3 Fe1 121.9(3) . . ?
C35 N6 C36 122.1(4) . . ?
C35 N6 Fe2A 122.0(4) . . ?
C36 N6 Fe2A 115.9(4) . . ?
C35 N6 Fe2 129.1(3) . . ?
C36 N6 Fe2 108.6(3) . . ?
C36 N9 C40 121.8(4) . . ?
C36 N9 Fe3 146.3(3) . . ?
C40 N9 Fe3 91.7(3) . . ?
C36 N9 Fe3A 136.5(4) . . ?
C40 N9 Fe3A 101.6(4) . . ?
C41 N12 C40 125.0(4) . . ?
C41 N12 Fe3 133.2(3) . . ?
C40 N12 Fe3 97.8(3) . . ?
C45 N15 C41 119.4(4) . . ?
C45 N15 Fe4 120.8(4) . . ?
C41 N15 Fe4 119.8(3) . . ?
C45 N15 Fe4A 127.4(5) . . ?
C41 N15 Fe4A 113.2(4) . . ?
N3 C31 C32 123.7(5) . . ?
C31 C32 C33 117.6(5) . . ?
C34 C33 C32 120.2(5) . . ?
C33 C34 C35 119.9(5) . . ?
N3 C35 N6 116.0(4) . . ?
N3 C35 C34 119.5(5) . . ?
N6 C35 C34 124.4(5) . . ?
N9 C36 N6 113.5(4) . . ?
N9 C36 C37 119.6(5) . . ?
N6 C36 C37 126.5(5) . . ?
N9 C36 Fe2A 83.0(3) . . ?
C37 C36 Fe2A 149.0(4) . . ?
C38 C37 C36 118.6(5) . . ?
C37 C38 C39 121.7(5) . . ?
C38 C39 C40 117.8(5) . . ?
N9 C40 N12 108.6(4) . . ?
N9 C40 C39 120.3(5) . . ?
N12 C40 C39 131.0(5) . . ?
N15 C41 N12 113.8(4) . . ?
N15 C41 C42 119.3(5) . . ?
N12 C41 C42 126.7(5) . . ?
C43 C42 C41 120.4(5) . . ?
C42 C43 C44 120.0(5) . . ?
C45 C44 C43 117.4(5) . . ?
N15 C45 C44 123.2(5) . . ?
C31A N3A C35A 119.5(12) . . ?
C31A N3A Fe1A 123.9(13) . . ?
C35A N3A Fe1A 115.8(13) . . ?
C31A N3A Fe1 127.8(12) . . ?
C35A N3A Fe1 112.5(12) . . ?
C36A N6A C35A 126.2(14) . . ?
C36A N6A Fe2A 94.9(11) . . ?
C35A N6A Fe2A 138.7(14) . . ?
C40A N9A C36A 121.8(12) . . ?
C40A N9A Fe2A 148.9(13) . . ?
C36A N9A Fe2A 88.6(10) . . ?
C40A N9A Fe2 136.8(11) . . ?
C36A N9A Fe2 101.0(10) . . ?
C41A N12A C40A 120.7(14) . . ?
C41A N12A Fe3 120.0(14) . . ?
C40A N12A Fe3 119.0(13) . . ?
C41A N12A Fe3A 125.8(15) . . ?
C40A N12A Fe3A 112.7(12) . . ?
C41A N15A C45A 118.7(12) . . ?
C41A N15A Fe4A 123.7(14) . . ?
C45A N15A Fe4A 116.6(13) . . ?
C41A N15A Fe4 130.3(15) . . ?
C45A N15A Fe4 109.6(13) . . ?
N3A C31A C32A 123.4(14) . . ?
C31A C32A C33A 117.5(13) . . ?
C34A C33A C32A 120.5(13) . . ?
C33A C34A C35A 119.9(13) . . ?
N3A C35A N6A 114.8(13) . . ?
N3A C35A C34A 119.1(12) . . ?
N6A C35A C34A 125.3(14) . . ?
N9A C36A N6A 111.5(12) . . ?
N9A C36A C37A 119.8(11) . . ?
N6A C36A C37A 128.6(13) . . ?
C38A C37A C36A 118.3(12) . . ?
C37A C38A C39A 121.6(13) . . ?
C38A C39A C40A 118.1(12) . . ?
N9A C40A N12A 110.3(12) . . ?
N9A C40A C39A 120.2(11) . . ?
N12A C40A C39A 129.5(13) . . ?
N15A C41A N12A 115.9(13) . . ?
N15A C41A C42A 120.2(12) . . ?
N12A C41A C42A 123.9(13) . . ?
C43A C42A C41A 120.0(13) . . ?
C42A C43A C44A 119.5(13) . . ?
C45A C44A C43A 117.4(13) . . ?
N15A C45A C44A 122.9(14) . . ?
Cl2 C46 Cl1 113.8(5) . . ?
Cl2A C46A Cl1A 113.1(11) . . ?
Cl2B C46B Cl1B 112.5(10) . . ?
Cl4 C47 Cl3 113.4(6) . . ?
Cl6 C48 Cl5 111.5(6) . . ?
Cl8 C49 Cl7 114.6(8) . . ?
Cl10 C50 Cl9 113.3(10) . . ?
C53 O1 C51 114.2(7) . . ?
O1 C51 C52 107.8(8) . . ?
O1 C53 C54 113.3(8) . . ?
C57 O2 C55 113.5(12) . . ?
O2 C55 C56 115.2(13) . . ?
O2 C57 C58 118.7(15) . . ?

_refine_diff_density_max         2.605
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.129



_exptl_crystal_recrystallization_method 'vapor diffusion Et2O/CH2Cl2'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
