# 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_fe3
_database_code_depnum_ccdc_archive 'CCDC 2271237'
loop_
_audit_author_name
_audit_author_address
'Gamidi Rama Krishna'
;CSIR National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Fe N6, 2(Cl4 Fe), C H2 Cl2'
_chemical_formula_sum            'C31 H24 Cl10 Fe3 N6'
_chemical_formula_weight         1002.61
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.346(6)
_cell_length_b                   8.963(5)
_cell_length_c                   42.27(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.20(3)
_cell_angle_gamma                90
_cell_volume                     3909(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0831 after correction.
The Ratio of minimum to maximum transmission is 0.8058.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            111863
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6297
_reflns_number_total             8523
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+31.8547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.0321(6) 0.4579(7) 0.30728(14) 0.0222(13) Uani 1 1 d . . . . .
H1 H 0.112962 0.448135 0.298202 0.027 Uiso 1 1 calc R U . . .
C2 C -0.0769(6) 0.3965(7) 0.29128(16) 0.0286(14) Uani 1 1 d . . . . .
H2 H -0.069832 0.344296 0.271923 0.034 Uiso 1 1 calc R U . . .
C3 C -0.1958(7) 0.4121(8) 0.30375(16) 0.0313(15) Uani 1 1 d . . . . .
H3 H -0.271769 0.371893 0.292990 0.038 Uiso 1 1 calc R U . . .
C4 C -0.2024(6) 0.4864(8) 0.33182(16) 0.0314(15) Uani 1 1 d . . . . .
H4 H -0.283165 0.499346 0.340791 0.038 Uiso 1 1 calc R U . . .
C5 C -0.0897(6) 0.5423(7) 0.34698(15) 0.0243(13) Uani 1 1 d . . . . .
C6 C -0.0827(6) 0.6194(7) 0.37739(16) 0.0285(14) Uani 1 1 d . . . . .
H6 H -0.156612 0.638271 0.388852 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0675(6) 0.7329(7) 0.41673(15) 0.0279(14) Uani 1 1 d . . . . .
C8 C -0.0136(8) 0.7771(9) 0.43918(17) 0.0427(19) Uani 1 1 d . . . . .
H8 H -0.104559 0.762319 0.435940 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0405(8) 0.8450(9) 0.46712(18) 0.047(2) Uani 1 1 d . . . . .
H9 H -0.014884 0.877021 0.482758 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1714(8) 0.8658(9) 0.47216(17) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.204965 0.910406 0.491421 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2590(8) 0.8221(8) 0.44923(16) 0.0349(17) Uani 1 1 d . . . . .
C12 C 0.3955(8) 0.8382(8) 0.45231(17) 0.0400(19) Uani 1 1 d . . . . .
H12 H 0.436404 0.881937 0.470918 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4679(7) 0.7914(7) 0.42882(17) 0.0347(16) Uani 1 1 d . . . . .
H13 H 0.559544 0.801112 0.430763 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4042(7) 0.7277(7) 0.40133(16) 0.0284(14) Uani 1 1 d . . . . .
H14 H 0.455940 0.696651 0.384867 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2039(7) 0.7549(7) 0.42115(15) 0.0280(14) Uani 1 1 d . . . . .
C16 C 0.0864(7) 0.9244(7) 0.34189(17) 0.0308(15) Uani 1 1 d . . . . .
H16 H 0.023128 0.919424 0.357055 0.037 Uiso 1 1 calc R U . . .
C17 C 0.0937(7) 1.0532(8) 0.32322(17) 0.0371(17) Uani 1 1 d . . . . .
H17 H 0.037052 1.134889 0.325952 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1844(8) 1.0599(8) 0.30082(18) 0.0400(18) Uani 1 1 d . . . . .
H18 H 0.188926 1.145471 0.287692 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2677(7) 0.9435(8) 0.29755(16) 0.0336(16) Uani 1 1 d . . . . .
H19 H 0.332069 0.948060 0.282671 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2558(6) 0.8167(7) 0.31672(15) 0.0270(14) Uani 1 1 d . . . . .
C21 C 0.3356(6) 0.6865(7) 0.31524(15) 0.0268(14) Uani 1 1 d . . . . .
H21 H 0.403344 0.677466 0.301346 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3682(6) 0.4398(7) 0.33876(15) 0.0240(13) Uani 1 1 d . . . . .
C23 C 0.4621(7) 0.3796(8) 0.32139(17) 0.0339(16) Uani 1 1 d . . . . .
H23 H 0.493605 0.433710 0.304222 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5114(7) 0.2371(8) 0.32921(19) 0.0389(18) Uani 1 1 d . . . . .
H24 H 0.576361 0.195301 0.317135 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4675(7) 0.1574(8) 0.35395(18) 0.0374(17) Uani 1 1 d . . . . .
H25 H 0.505677 0.063606 0.359404 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3671(6) 0.2119(7) 0.37137(16) 0.0290(15) Uani 1 1 d . . . . .
C27 C 0.3113(7) 0.1373(8) 0.39598(17) 0.0342(16) Uani 1 1 d . . . . .
H27 H 0.343359 0.041931 0.402444 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2129(7) 0.1982(7) 0.41073(16) 0.0325(16) Uani 1 1 d . . . . .
H28 H 0.174924 0.145597 0.427214 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1667(7) 0.3414(7) 0.40138(15) 0.0299(15) Uani 1 1 d . . . . .
H29 H 0.096450 0.383263 0.411623 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3174(6) 0.3562(7) 0.36304(15) 0.0236(13) Uani 1 1 d . . . . .
C31 C 0.2911(9) 0.4258(9) 0.4927(2) 0.050(2) Uani 1 1 d . . . . .
H31A H 0.204863 0.460514 0.484054 0.059 Uiso 1 1 calc R U . . .
H31B H 0.319905 0.491472 0.510697 0.059 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5881(2) 0.7141(3) 0.25726(5) 0.0563(6) Uani 1 1 d . . . . .
Cl2 Cl 0.7298(2) 1.0816(2) 0.26076(5) 0.0493(5) Uani 1 1 d . . . . .
Cl3 Cl 0.92495(17) 0.7693(2) 0.27584(4) 0.0364(4) Uani 1 1 d . . . . .
Cl4 Cl 0.6917(2) 0.8640(2) 0.33277(4) 0.0536(6) Uani 1 1 d . . . . .
Cl5 Cl 0.8625(2) 0.1735(2) 0.38437(5) 0.0537(6) Uani 1 1 d . . . . .
Cl6 Cl 0.63866(19) 0.4521(2) 0.40864(5) 0.0426(4) Uani 1 1 d . . . . .
Cl7 Cl 0.6612(3) 0.1004(3) 0.44836(6) 0.0683(7) Uani 1 1 d . . . . .
Cl8 Cl 0.92226(19) 0.3669(2) 0.45802(4) 0.0446(5) Uani 1 1 d . . . . .
Cl9 Cl 0.4010(2) 0.4388(2) 0.46330(5) 0.0506(5) Uani 1 1 d . . . . .
Cl10 Cl 0.2786(2) 0.2399(3) 0.50650(5) 0.0556(6) Uani 1 1 d . . . . .
Fe1 Fe 0.17172(8) 0.61761(9) 0.36188(2) 0.0198(2) Uani 1 1 d . . . . .
Fe2 Fe 0.73303(10) 0.85884(11) 0.28243(2) 0.0301(2) Uani 1 1 d . . . . .
Fe3 Fe 0.77066(11) 0.26981(12) 0.42472(3) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.0289(5) 0.5296(5) 0.33463(12) 0.0202(11) Uani 1 1 d . . . . .
N2 N 0.0343(5) 0.6602(6) 0.38749(12) 0.0261(12) Uani 1 1 d . . . . .
N3 N 0.2779(5) 0.7085(5) 0.39704(12) 0.0243(11) Uani 1 1 d . . . . .
N4 N 0.1656(5) 0.8088(6) 0.33893(12) 0.0263(12) Uani 1 1 d . . . . .
N5 N 0.3063(5) 0.5820(5) 0.33477(12) 0.0225(11) Uani 1 1 d . . . . .
N6 N 0.2188(5) 0.4192(6) 0.37862(12) 0.0254(12) 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
C1 H1 0.9500 . ?
C1 C2 1.385(9) . ?
C1 N1 1.325(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(9) . ?
C5 C6 1.457(9) . ?
C5 N1 1.373(8) . ?
C6 H6 0.9500 . ?
C6 N2 1.306(8) . ?
C7 C8 1.371(10) . ?
C7 C15 1.423(9) . ?
C7 N2 1.417(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.429(11) . ?
C11 C12 1.416(11) . ?
C11 C15 1.414(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.353(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.413(9) . ?
C14 H14 0.9500 . ?
C14 N3 1.317(8) . ?
C15 N3 1.383(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(10) . ?
C16 N4 1.332(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.406(9) . ?
C20 C21 1.434(9) . ?
C20 N4 1.373(8) . ?
C21 H21 0.9500 . ?
C21 N5 1.299(8) . ?
C22 C23 1.370(9) . ?
C22 C30 1.404(9) . ?
C22 N5 1.431(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.404(10) . ?
C26 C27 1.396(10) . ?
C26 C30 1.426(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.348(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.415(9) . ?
C29 H29 0.9500 . ?
C29 N6 1.334(8) . ?
C30 N6 1.375(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 Cl9 1.749(8) . ?
C31 Cl10 1.773(8) . ?
Cl1 Fe2 2.198(2) . ?
Cl2 Fe2 2.196(2) . ?
Cl3 Fe2 2.178(2) . ?
Cl4 Fe2 2.202(2) . ?
Cl5 Fe3 2.190(3) . ?
Cl6 Fe3 2.204(2) . ?
Cl7 Fe3 2.180(2) . ?
Cl8 Fe3 2.208(2) . ?
Fe1 N1 1.971(5) . ?
Fe1 N2 1.888(5) . ?
Fe1 N3 1.960(5) . ?
Fe1 N4 1.968(5) . ?
Fe1 N5 1.894(5) . ?
Fe1 N6 1.962(5) . ?

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
C2 C1 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(6) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(6) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 124.5(6) . . ?
N1 C5 C4 122.7(6) . . ?
N1 C5 C6 112.7(5) . . ?
C5 C6 H6 123.0 . . ?
N2 C6 C5 114.0(6) . . ?
N2 C6 H6 123.0 . . ?
C8 C7 C15 121.4(6) . . ?
C8 C7 N2 128.0(6) . . ?
N2 C7 C15 110.7(6) . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.7(7) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(7) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(7) . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 126.0(6) . . ?
C15 C11 C10 116.7(7) . . ?
C15 C11 C12 117.3(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(7) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 117.8 . . ?
N3 C14 C13 124.3(7) . . ?
N3 C14 H14 117.8 . . ?
C11 C15 C7 120.3(6) . . ?
N3 C15 C7 117.3(6) . . ?
N3 C15 C11 122.4(6) . . ?
C17 C16 H16 119.1 . . ?
N4 C16 H16 119.1 . . ?
N4 C16 C17 121.9(7) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(7) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.5(7) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 C21 123.9(6) . . ?
N4 C20 C19 121.9(6) . . ?
N4 C20 C21 114.2(5) . . ?
C20 C21 H21 123.3 . . ?
N5 C21 C20 113.4(6) . . ?
N5 C21 H21 123.3 . . ?
C23 C22 C30 120.0(6) . . ?
C23 C22 N5 128.1(6) . . ?
C30 C22 N5 111.9(5) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(7) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(7) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(7) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C30 117.0(6) . . ?
C27 C26 C25 125.9(6) . . ?
C27 C26 C30 117.2(6) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(6) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.3(6) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.0 . . ?
N6 C29 C28 122.0(6) . . ?
N6 C29 H29 119.0 . . ?
C22 C30 C26 121.1(6) . . ?
N6 C30 C22 117.5(5) . . ?
N6 C30 C26 121.4(6) . . ?
H31A C31 H31B 108.0 . . ?
Cl9 C31 H31A 109.4 . . ?
Cl9 C31 H31B 109.4 . . ?
Cl9 C31 Cl10 111.3(5) . . ?
Cl10 C31 H31A 109.4 . . ?
Cl10 C31 H31B 109.4 . . ?
N2 Fe1 N1 81.5(2) . . ?
N2 Fe1 N3 83.4(2) . . ?
N2 Fe1 N4 96.2(2) . . ?
N2 Fe1 N5 177.2(2) . . ?
N2 Fe1 N6 98.9(2) . . ?
N3 Fe1 N1 164.7(2) . . ?
N3 Fe1 N4 90.5(2) . . ?
N3 Fe1 N6 89.6(2) . . ?
N4 Fe1 N1 93.7(2) . . ?
N5 Fe1 N1 97.6(2) . . ?
N5 Fe1 N3 97.6(2) . . ?
N5 Fe1 N4 81.2(2) . . ?
N5 Fe1 N6 83.8(2) . . ?
N6 Fe1 N1 90.2(2) . . ?
N6 Fe1 N4 164.8(2) . . ?
Cl1 Fe2 Cl4 107.84(10) . . ?
Cl2 Fe2 Cl1 110.23(10) . . ?
Cl2 Fe2 Cl4 112.71(9) . . ?
Cl3 Fe2 Cl1 108.45(10) . . ?
Cl3 Fe2 Cl2 105.54(9) . . ?
Cl3 Fe2 Cl4 112.01(9) . . ?
Cl5 Fe3 Cl6 110.28(10) . . ?
Cl5 Fe3 Cl8 108.88(10) . . ?
Cl6 Fe3 Cl8 107.42(10) . . ?
Cl7 Fe3 Cl5 110.60(11) . . ?
Cl7 Fe3 Cl6 109.07(11) . . ?
Cl7 Fe3 Cl8 110.53(10) . . ?
C1 N1 C5 116.9(5) . . ?
C1 N1 Fe1 129.7(4) . . ?
C5 N1 Fe1 113.4(4) . . ?
C6 N2 C7 125.0(6) . . ?
C6 N2 Fe1 118.3(4) . . ?
C7 N2 Fe1 116.6(4) . . ?
C14 N3 C15 117.2(6) . . ?
C14 N3 Fe1 130.8(5) . . ?
C15 N3 Fe1 111.9(4) . . ?
C16 N4 C20 118.5(6) . . ?
C16 N4 Fe1 129.0(5) . . ?
C20 N4 Fe1 112.5(4) . . ?
C21 N5 C22 126.4(6) . . ?
C21 N5 Fe1 118.7(4) . . ?
C22 N5 Fe1 114.9(4) . . ?
C29 N6 C30 118.9(6) . . ?
C29 N6 Fe1 129.2(5) . . ?
C30 N6 Fe1 111.9(4) . . ?

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
C1 C2 C3 C4 -0.8(10) . . . . ?
C2 C1 N1 C5 -0.3(9) . . . . ?
C2 C1 N1 Fe1 177.4(5) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C3 C4 C5 C6 -178.1(6) . . . . ?
C3 C4 C5 N1 1.6(10) . . . . ?
C4 C5 C6 N2 178.8(6) . . . . ?
C4 C5 N1 C1 -1.1(9) . . . . ?
C4 C5 N1 Fe1 -179.2(5) . . . . ?
C5 C6 N2 C7 -178.1(6) . . . . ?
C5 C6 N2 Fe1 0.9(8) . . . . ?
C6 C5 N1 C1 178.6(5) . . . . ?
C6 C5 N1 Fe1 0.5(6) . . . . ?
C7 C8 C9 C10 -0.6(13) . . . . ?
C7 C15 N3 C14 -179.4(6) . . . . ?
C7 C15 N3 Fe1 -1.0(7) . . . . ?
C8 C7 C15 C11 0.7(10) . . . . ?
C8 C7 C15 N3 -179.1(6) . . . . ?
C8 C7 N2 C6 -1.9(11) . . . . ?
C8 C7 N2 Fe1 179.2(6) . . . . ?
C8 C9 C10 C11 1.1(13) . . . . ?
C9 C10 C11 C12 -179.7(8) . . . . ?
C9 C10 C11 C15 -0.6(11) . . . . ?
C10 C11 C12 C13 179.7(7) . . . . ?
C10 C11 C15 C7 -0.2(10) . . . . ?
C10 C11 C15 N3 179.6(6) . . . . ?
C11 C12 C13 C14 0.4(10) . . . . ?
C11 C15 N3 C14 0.8(9) . . . . ?
C11 C15 N3 Fe1 179.2(5) . . . . ?
C12 C11 C15 C7 178.9(6) . . . . ?
C12 C11 C15 N3 -1.3(10) . . . . ?
C12 C13 C14 N3 -1.0(10) . . . . ?
C13 C14 N3 C15 0.3(9) . . . . ?
C13 C14 N3 Fe1 -177.7(5) . . . . ?
C15 C7 C8 C9 -0.3(11) . . . . ?
C15 C7 N2 C6 177.1(6) . . . . ?
C15 C7 N2 Fe1 -1.9(7) . . . . ?
C15 C11 C12 C13 0.6(10) . . . . ?
C16 C17 C18 C19 -1.6(11) . . . . ?
C17 C16 N4 C20 -0.6(10) . . . . ?
C17 C16 N4 Fe1 -179.2(5) . . . . ?
C17 C18 C19 C20 1.9(11) . . . . ?
C18 C19 C20 C21 179.0(6) . . . . ?
C18 C19 C20 N4 -1.6(10) . . . . ?
C19 C20 C21 N5 -179.0(6) . . . . ?
C19 C20 N4 C16 0.9(9) . . . . ?
C19 C20 N4 Fe1 179.7(5) . . . . ?
C20 C21 N5 C22 -180.0(5) . . . . ?
C20 C21 N5 Fe1 -1.6(7) . . . . ?
C21 C20 N4 C16 -179.6(6) . . . . ?
C21 C20 N4 Fe1 -0.8(7) . . . . ?
C22 C23 C24 C25 -0.2(11) . . . . ?
C22 C30 N6 C29 178.7(6) . . . . ?
C22 C30 N6 Fe1 0.5(7) . . . . ?
C23 C22 C30 C26 3.8(9) . . . . ?
C23 C22 C30 N6 -176.8(6) . . . . ?
C23 C22 N5 C21 -6.0(10) . . . . ?
C23 C22 N5 Fe1 175.6(6) . . . . ?
C23 C24 C25 C26 3.2(11) . . . . ?
C24 C25 C26 C27 177.0(7) . . . . ?
C24 C25 C26 C30 -2.7(10) . . . . ?
C25 C26 C27 C28 -178.4(7) . . . . ?
C25 C26 C30 C22 -0.8(9) . . . . ?
C25 C26 C30 N6 179.8(6) . . . . ?
C26 C27 C28 C29 -1.0(11) . . . . ?
C26 C30 N6 C29 -1.9(9) . . . . ?
C26 C30 N6 Fe1 180.0(5) . . . . ?
C27 C26 C30 C22 179.5(6) . . . . ?
C27 C26 C30 N6 0.1(9) . . . . ?
C27 C28 C29 N6 -0.9(10) . . . . ?
C28 C29 N6 C30 2.3(9) . . . . ?
C28 C29 N6 Fe1 -179.9(5) . . . . ?
C30 C22 C23 C24 -3.3(10) . . . . ?
C30 C22 N5 C21 176.8(6) . . . . ?
C30 C22 N5 Fe1 -1.6(6) . . . . ?
C30 C26 C27 C28 1.3(10) . . . . ?
N1 C1 C2 C3 1.3(10) . . . . ?
N1 C5 C6 N2 -0.9(8) . . . . ?
N1 Fe1 N2 C6 -0.5(5) . . . . ?
N1 Fe1 N2 C7 178.5(5) . . . . ?
N1 Fe1 N5 C21 93.6(5) . . . . ?
N1 Fe1 N5 C22 -87.9(4) . . . . ?
N2 C7 C8 C9 178.5(7) . . . . ?
N2 C7 C15 C11 -178.3(6) . . . . ?
N2 C7 C15 N3 1.9(8) . . . . ?
N3 Fe1 N2 C6 -177.9(5) . . . . ?
N3 Fe1 N2 C7 1.1(4) . . . . ?
N3 Fe1 N5 C21 -88.3(5) . . . . ?
N3 Fe1 N5 C22 90.2(4) . . . . ?
N4 C16 C17 C18 0.9(11) . . . . ?
N4 C20 C21 N5 1.5(8) . . . . ?
N4 Fe1 N2 C6 92.3(5) . . . . ?
N4 Fe1 N2 C7 -88.6(5) . . . . ?
N4 Fe1 N5 C21 1.0(5) . . . . ?
N4 Fe1 N5 C22 179.5(4) . . . . ?
N5 C22 C23 C24 179.8(6) . . . . ?
N5 C22 C30 C26 -178.8(5) . . . . ?
N5 C22 C30 N6 0.6(8) . . . . ?
N6 Fe1 N2 C6 -89.4(5) . . . . ?
N6 Fe1 N2 C7 89.7(5) . . . . ?
N6 Fe1 N5 C21 -177.0(5) . . . . ?
N6 Fe1 N5 C22 1.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
