# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_ms_sr_feme4_1235_0m
_database_code_depnum_ccdc_archive 'CCDC 2429858'
loop_
_audit_author_name
_audit_author_address
'Muniappan Sankar'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2025-03-09 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_audit_creation_date             2024-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        Fe(III)ClTPPMe4
_chemical_formula_moiety         'C48 H36 Cl Fe N4'
_chemical_formula_sum            'C48 H36 Cl Fe N4'
_chemical_formula_weight         760.11
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5966(3)
_cell_length_b                   12.6443(3)
_cell_length_c                   14.8717(4)
_cell_angle_alpha                68.7250(10)
_cell_angle_beta                 70.7260(10)
_cell_angle_gamma                67.3450(10)
_cell_volume                     1828.74(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.162
_cell_measurement_theta_min      2.717
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0677 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.9536.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_preparation       'CHCl3 and Toluene mixture'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/Hexane'
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            111181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.206
_diffrn_reflns_theta_min         1.507
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8065
_reflns_number_total             8990
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+1.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00M(H00M), C00R(H00R), C00T(H00T), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C019(H019),
 C01A(H01d), C01B(H01e), C01D(H01i), C01E(H01j), C01G(H01n), C01I(H01r)
2.b Idealised Me refined as rotating group:
 C018(H01a,H01b,H01c), C01C(H01f,H01g,H01h), C01F(H01k,H01l,H01m), C01H(H01o,
 H01p,H01q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Fe01 Fe 0.37459(2) 0.33023(2) 0.71083(2) 0.01363(7) Uani 1 1 d . . . . .
Cl02 Cl 0.23931(4) 0.22291(3) 0.77085(3) 0.02257(9) Uani 1 1 d . . . . .
N003 N 0.44259(12) 0.30327(11) 0.83525(9) 0.0161(2) Uani 1 1 d . . . . .
N004 N 0.36456(12) 0.40328(11) 0.56120(9) 0.0157(2) Uani 1 1 d . . . . .
N005 N 0.26029(12) 0.49273(11) 0.73131(9) 0.0151(2) Uani 1 1 d . . . . .
N006 N 0.54405(12) 0.21107(11) 0.66618(9) 0.0156(2) Uani 1 1 d . . . . .
C007 C 0.62541(14) 0.12621(13) 0.72542(11) 0.0167(3) Uani 1 1 d . . . . .
C008 C 0.17283(14) 0.57273(13) 0.67473(11) 0.0160(3) Uani 1 1 d . . . . .
C009 C 0.62588(14) 0.12374(13) 0.81994(11) 0.0167(3) Uani 1 1 d . . . . .
C00A C 0.17785(14) 0.57929(13) 0.57798(11) 0.0160(3) Uani 1 1 d . . . . .
C00B C 0.71236(15) 0.03667(14) 0.67593(11) 0.0190(3) Uani 1 1 d . . . . .
H00B H 0.778537 -0.030574 0.700511 0.023 Uiso 1 1 calc R U . . .
C00C C 0.73799(15) 0.03392(13) 0.86149(11) 0.0186(3) Uani 1 1 d . . . . .
C00D C 0.22702(14) 0.53061(13) 0.97992(11) 0.0167(3) Uani 1 1 d . . . . .
C00E C 0.11265(15) 0.62947(13) 0.81417(11) 0.0183(3) Uani 1 1 d . . . . .
H00E H 0.070397 0.671290 0.863500 0.022 Uiso 1 1 calc R U . . .
C00F C 0.27460(14) 0.50557(13) 0.52208(11) 0.0165(3) Uani 1 1 d . . . . .
C00G C 0.53650(14) 0.20392(13) 0.87283(11) 0.0171(3) Uani 1 1 d . . . . .
C00H C 0.29493(15) 0.52296(14) 0.41650(11) 0.0192(3) Uani 1 1 d . . . . .
C00I C 0.22370(14) 0.52660(13) 0.81766(11) 0.0157(3) Uani 1 1 d . . . . .
C00J C 0.43533(15) 0.29516(14) 0.99592(11) 0.0190(3) Uani 1 1 d . . . . .
C00K C 0.57906(14) 0.17668(13) 0.58020(11) 0.0162(3) Uani 1 1 d . . . . .
C00L C 0.43481(14) 0.35155(13) 0.48434(10) 0.0165(3) Uani 1 1 d . . . . .
C00M C 0.68167(15) 0.06673(13) 0.58742(11) 0.0189(3) Uani 1 1 d . . . . .
H00M H 0.720829 0.023119 0.539249 0.023 Uiso 1 1 calc R U . . .
C00N C 0.58534(14) 0.18271(13) 0.41230(10) 0.0169(3) Uani 1 1 d . . . . .
C00O C 0.06839(15) 0.67096(13) 0.53375(11) 0.0181(3) Uani 1 1 d . . . . .
C00P C 0.38141(14) 0.36210(13) 0.90877(11) 0.0163(3) Uani 1 1 d . . . . .
C00Q C 0.52900(14) 0.24064(13) 0.49541(10) 0.0161(3) Uani 1 1 d . . . . .
C00R C 0.84193(15) 0.07058(14) 0.85066(11) 0.0212(3) Uani 1 1 d . . . . .
H00R H 0.842914 0.149394 0.813681 0.025 Uiso 1 1 calc R U . . .
C00S C 0.28112(14) 0.46900(13) 0.89924(11) 0.0158(3) Uani 1 1 d . . . . .
C00T C 0.07907(15) 0.65608(13) 0.72781(11) 0.0188(3) Uani 1 1 d . . . . .
H00T H 0.007181 0.718061 0.706287 0.023 Uiso 1 1 calc R U . . .
C00U C 0.52935(15) 0.19600(14) 0.97447(11) 0.0198(3) Uani 1 1 d . . . . .
C00V C 0.39395(15) 0.42783(14) 0.39312(11) 0.0188(3) Uani 1 1 d . . . . .
C00W C 0.69592(16) 0.07098(14) 0.26024(11) 0.0224(3) Uani 1 1 d . . . . .
H00W H 0.733504 0.032928 0.208366 0.027 Uiso 1 1 calc R U . . .
C00X C 0.76017(16) 0.13169(15) 0.27690(12) 0.0240(3) Uani 1 1 d . . . . .
H00X H 0.841648 0.136170 0.236025 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.52077(15) 0.12182(14) 0.39516(11) 0.0209(3) Uani 1 1 d . . . . .
H00Y H 0.438578 0.118491 0.435163 0.025 Uiso 1 1 calc R U . . .
C00Z C 0.70569(16) 0.18616(15) 0.35337(12) 0.0222(3) Uani 1 1 d . . . . .
H00Z H 0.751154 0.226213 0.365537 0.027 Uiso 1 1 calc R U . . .
C010 C 0.28209(16) 0.60956(15) 0.98179(12) 0.0238(3) Uani 1 1 d . . . . .
H010 H 0.354735 0.624332 0.931954 0.029 Uiso 1 1 calc R U . . .
C011 C 0.12289(16) 0.64874(15) 1.12810(12) 0.0235(3) Uani 1 1 d . . . . .
H011 H 0.087748 0.688837 1.178613 0.028 Uiso 1 1 calc R U . . .
C012 C 0.06654(17) 0.57201(15) 1.12560(12) 0.0244(3) Uani 1 1 d . . . . .
H012 H -0.007989 0.559612 1.174101 0.029 Uiso 1 1 calc R U . . .
C013 C 0.57657(17) 0.06567(15) 0.31931(12) 0.0232(3) Uani 1 1 d . . . . .
H013 H 0.532559 0.023548 0.308056 0.028 Uiso 1 1 calc R U . . .
C014 C 0.11904(16) 0.51268(15) 1.05184(12) 0.0220(3) Uani 1 1 d . . . . .
H014 H 0.080375 0.459275 1.050818 0.026 Uiso 1 1 calc R U . . .
C015 C -0.13096(17) 0.83502(16) 0.44320(13) 0.0287(4) Uani 1 1 d . . . . .
H015 H -0.197158 0.890215 0.410353 0.034 Uiso 1 1 calc R U . . .
C016 C 0.94432(16) -0.00770(16) 0.89377(13) 0.0275(4) Uani 1 1 d . . . . .
H016 H 1.013969 0.018389 0.887426 0.033 Uiso 1 1 calc R U . . .
C017 C -0.03478(18) 0.87165(15) 0.44708(13) 0.0284(4) Uani 1 1 d . . . . .
H017 H -0.036236 0.952501 0.418297 0.034 Uiso 1 1 calc R U . . .
C018 C 0.59847(17) 0.09353(16) 1.04803(12) 0.0293(4) Uani 1 1 d . . . . .
H01A H 0.591060 0.019107 1.047562 0.044 Uiso 1 1 calc R U . . .
H01B H 0.560221 0.105559 1.114335 0.044 Uiso 1 1 calc R U . . .
H01C H 0.689111 0.089248 1.030050 0.044 Uiso 1 1 calc R U . . .
C019 C 0.94491(18) -0.12343(17) 0.94583(13) 0.0320(4) Uani 1 1 d . . . . .
H019 H 1.014104 -0.176308 0.976257 0.038 Uiso 1 1 calc R U . . .
C01A C 0.23093(17) 0.66716(16) 1.05671(13) 0.0275(4) Uani 1 1 d . . . . .
H01D H 0.270392 0.719333 1.058804 0.033 Uiso 1 1 calc R U . . .
C01B C -0.03111(17) 0.63622(15) 0.53312(13) 0.0266(3) Uani 1 1 d . . . . .
H01E H -0.031715 0.556147 0.564162 0.032 Uiso 1 1 calc R U . . .
C01C C 0.45103(18) 0.41222(15) 0.29058(12) 0.0272(4) Uani 1 1 d . . . . .
H01F H 0.427869 0.348347 0.285101 0.041 Uiso 1 1 calc R U . . .
H01G H 0.544513 0.391515 0.277346 0.041 Uiso 1 1 calc R U . . .
H01H H 0.417968 0.486620 0.242350 0.041 Uiso 1 1 calc R U . . .
C01D C 0.06400(17) 0.79006(14) 0.49312(13) 0.0247(3) Uani 1 1 d . . . . .
H01I H 0.128755 0.815873 0.496818 0.030 Uiso 1 1 calc R U . . .
C01E C -0.13028(18) 0.71795(17) 0.48726(15) 0.0315(4) Uani 1 1 d . . . . .
H01J H -0.197372 0.693137 0.486309 0.038 Uiso 1 1 calc R U . . .
C01F C 0.23014(18) 0.62838(16) 0.34323(12) 0.0288(4) Uani 1 1 d . . . . .
H01K H 0.140778 0.631251 0.355306 0.043 Uiso 1 1 calc R U . . .
H01L H 0.274498 0.621460 0.276029 0.043 Uiso 1 1 calc R U . . .
H01M H 0.232760 0.701416 0.350408 0.043 Uiso 1 1 calc R U . . .
C01G C 0.84442(19) -0.16210(16) 0.95353(13) 0.0329(4) Uani 1 1 d . . . . .
H01N H 0.845705 -0.242037 0.988107 0.040 Uiso 1 1 calc R U . . .
C01H C 0.39433(18) 0.32116(16) 1.09456(12) 0.0289(4) Uani 1 1 d . . . . .
H01O H 0.400528 0.399670 1.085517 0.043 Uiso 1 1 calc R U . . .
H01P H 0.450178 0.260370 1.138023 0.043 Uiso 1 1 calc R U . . .
H01Q H 0.305542 0.320409 1.124498 0.043 Uiso 1 1 calc R U . . .
C01I C 0.74162(17) -0.08421(15) 0.91077(13) 0.0274(4) Uani 1 1 d . . . . .
H01R H 0.673739 -0.111527 0.915144 0.033 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
Fe01 Cl02 2.2216(4) . ?
Fe01 N003 2.1119(12) . ?
Fe01 N004 2.1012(12) . ?
Fe01 N005 2.0399(12) . ?
Fe01 N006 2.0387(12) . ?
N003 C00G 1.3838(18) . ?
N003 C00P 1.3871(18) . ?
N004 C00F 1.3838(18) . ?
N004 C00L 1.3839(18) . ?
N005 C008 1.3839(18) . ?
N005 C00I 1.3828(18) . ?
N006 C007 1.3785(18) . ?
N006 C00K 1.3833(18) . ?
C007 C009 1.397(2) . ?
C007 C00B 1.441(2) . ?
C008 C00A 1.394(2) . ?
C008 C00T 1.439(2) . ?
C009 C00C 1.499(2) . ?
C009 C00G 1.397(2) . ?
C00A C00F 1.400(2) . ?
C00A C00O 1.5006(19) . ?
C00B H00B 0.9500 . ?
C00B C00M 1.359(2) . ?
C00C C00R 1.394(2) . ?
C00C C01I 1.396(2) . ?
C00D C00S 1.4984(19) . ?
C00D C010 1.389(2) . ?
C00D C014 1.386(2) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.435(2) . ?
C00E C00T 1.353(2) . ?
C00F C00H 1.454(2) . ?
C00G C00U 1.455(2) . ?
C00H C00V 1.365(2) . ?
C00H C01F 1.498(2) . ?
C00I C00S 1.401(2) . ?
C00J C00P 1.455(2) . ?
C00J C00U 1.368(2) . ?
C00J C01H 1.502(2) . ?
C00K C00M 1.436(2) . ?
C00K C00Q 1.401(2) . ?
C00L C00Q 1.399(2) . ?
C00L C00V 1.455(2) . ?
C00M H00M 0.9500 . ?
C00N C00Q 1.4989(19) . ?
C00N C00Y 1.390(2) . ?
C00N C00Z 1.389(2) . ?
C00O C01B 1.387(2) . ?
C00O C01D 1.392(2) . ?
C00P C00S 1.399(2) . ?
C00R H00R 0.9500 . ?
C00R C016 1.392(2) . ?
C00T H00T 0.9500 . ?
C00U C018 1.506(2) . ?
C00V C01C 1.501(2) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.381(2) . ?
C00W C013 1.385(2) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.388(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.393(2) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C01A 1.394(2) . ?
C011 H011 0.9500 . ?
C011 C012 1.378(2) . ?
C011 C01A 1.385(2) . ?
C012 H012 0.9500 . ?
C012 C014 1.393(2) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C017 1.386(3) . ?
C015 C01E 1.382(3) . ?
C016 H016 0.9500 . ?
C016 C019 1.384(3) . ?
C017 H017 0.9500 . ?
C017 C01D 1.393(2) . ?
C018 H01A 0.9800 . ?
C018 H01B 0.9800 . ?
C018 H01C 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01G 1.386(3) . ?
C01A H01D 0.9500 . ?
C01B H01E 0.9500 . ?
C01B C01E 1.395(2) . ?
C01C H01F 0.9800 . ?
C01C H01G 0.9800 . ?
C01C H01H 0.9800 . ?
C01D H01I 0.9500 . ?
C01E H01J 0.9500 . ?
C01F H01K 0.9800 . ?
C01F H01L 0.9800 . ?
C01F H01M 0.9800 . ?
C01G H01N 0.9500 . ?
C01G C01I 1.392(2) . ?
C01H H01O 0.9800 . ?
C01H H01P 0.9800 . ?
C01H H01Q 0.9800 . ?
C01I H01R 0.9500 . ?

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
N003 Fe01 Cl02 103.26(4) . . ?
N004 Fe01 Cl02 102.89(4) . . ?
N004 Fe01 N003 153.85(5) . . ?
N005 Fe01 Cl02 102.99(4) . . ?
N005 Fe01 N003 86.97(5) . . ?
N005 Fe01 N004 87.12(5) . . ?
N006 Fe01 Cl02 102.57(4) . . ?
N006 Fe01 N003 87.11(5) . . ?
N006 Fe01 N004 87.33(5) . . ?
N006 Fe01 N005 154.44(5) . . ?
C00G N003 Fe01 125.44(10) . . ?
C00G N003 C00P 105.91(12) . . ?
C00P N003 Fe01 126.56(10) . . ?
C00F N004 Fe01 126.53(10) . . ?
C00F N004 C00L 105.86(12) . . ?
C00L N004 Fe01 127.11(10) . . ?
C008 N005 Fe01 124.47(10) . . ?
C00I N005 Fe01 126.54(10) . . ?
C00I N005 C008 105.81(12) . . ?
C007 N006 Fe01 126.40(10) . . ?
C007 N006 C00K 105.94(12) . . ?
C00K N006 Fe01 125.13(10) . . ?
N006 C007 C009 126.51(13) . . ?
N006 C007 C00B 109.97(13) . . ?
C009 C007 C00B 123.51(13) . . ?
N005 C008 C00A 126.16(13) . . ?
N005 C008 C00T 109.81(12) . . ?
C00A C008 C00T 123.87(13) . . ?
C007 C009 C00C 115.81(13) . . ?
C007 C009 C00G 124.74(14) . . ?
C00G C009 C00C 119.24(13) . . ?
C008 C00A C00F 124.74(13) . . ?
C008 C00A C00O 116.08(13) . . ?
C00F C00A C00O 119.16(13) . . ?
C007 C00B H00B 126.5 . . ?
C00M C00B C007 106.93(13) . . ?
C00M C00B H00B 126.5 . . ?
C00R C00C C009 118.39(14) . . ?
C00R C00C C01I 119.10(14) . . ?
C01I C00C C009 122.50(15) . . ?
C010 C00D C00S 120.33(14) . . ?
C014 C00D C00S 120.60(14) . . ?
C014 C00D C010 119.04(14) . . ?
C00I C00E H00E 126.2 . . ?
C00T C00E H00E 126.2 . . ?
C00T C00E C00I 107.51(13) . . ?
N004 C00F C00A 123.94(13) . . ?
N004 C00F C00H 110.15(13) . . ?
C00A C00F C00H 125.91(13) . . ?
N003 C00G C009 124.59(13) . . ?
N003 C00G C00U 110.27(12) . . ?
C009 C00G C00U 125.14(14) . . ?
C00F C00H C01F 128.05(14) . . ?
C00V C00H C00F 106.86(13) . . ?
C00V C00H C01F 124.88(14) . . ?
N005 C00I C00E 109.78(12) . . ?
N005 C00I C00S 126.54(13) . . ?
C00S C00I C00E 123.65(13) . . ?
C00P C00J C01H 128.59(14) . . ?
C00U C00J C00P 106.97(13) . . ?
C00U C00J C01H 124.34(14) . . ?
N006 C00K C00M 109.83(12) . . ?
N006 C00K C00Q 126.34(13) . . ?
C00Q C00K C00M 123.74(13) . . ?
N004 C00L C00Q 123.84(13) . . ?
N004 C00L C00V 110.09(13) . . ?
C00Q C00L C00V 126.06(13) . . ?
C00B C00M C00K 107.27(13) . . ?
C00B C00M H00M 126.4 . . ?
C00K C00M H00M 126.4 . . ?
C00Y C00N C00Q 120.94(13) . . ?
C00Z C00N C00Q 119.82(14) . . ?
C00Z C00N C00Y 119.20(14) . . ?
C01B C00O C00A 119.23(14) . . ?
C01B C00O C01D 119.01(14) . . ?
C01D C00O C00A 121.76(14) . . ?
N003 C00P C00J 110.00(12) . . ?
N003 C00P C00S 123.96(13) . . ?
C00S C00P C00J 126.03(13) . . ?
C00K C00Q C00N 115.12(13) . . ?
C00L C00Q C00K 124.79(13) . . ?
C00L C00Q C00N 120.08(13) . . ?
C00C C00R H00R 119.8 . . ?
C016 C00R C00C 120.32(16) . . ?
C016 C00R H00R 119.8 . . ?
C00I C00S C00D 114.91(12) . . ?
C00P C00S C00D 120.17(13) . . ?
C00P C00S C00I 124.91(13) . . ?
C008 C00T H00T 126.5 . . ?
C00E C00T C008 107.03(13) . . ?
C00E C00T H00T 126.5 . . ?
C00G C00U C018 127.94(14) . . ?
C00J C00U C00G 106.73(13) . . ?
C00J C00U C018 124.95(14) . . ?
C00H C00V C00L 106.86(13) . . ?
C00H C00V C01C 124.83(14) . . ?
C00L C00V C01C 128.24(14) . . ?
C00X C00W H00W 120.1 . . ?
C00X C00W C013 119.87(14) . . ?
C013 C00W H00W 120.1 . . ?
C00W C00X H00X 120.0 . . ?
C00W C00X C00Z 119.97(15) . . ?
C00Z C00X H00X 120.0 . . ?
C00N C00Y H00Y 120.0 . . ?
C00N C00Y C013 119.99(15) . . ?
C013 C00Y H00Y 120.0 . . ?
C00N C00Z H00Z 119.7 . . ?
C00X C00Z C00N 120.67(15) . . ?
C00X C00Z H00Z 119.7 . . ?
C00D C010 H010 120.0 . . ?
C00D C010 C01A 120.09(16) . . ?
C01A C010 H010 120.0 . . ?
C012 C011 H011 120.1 . . ?
C012 C011 C01A 119.76(15) . . ?
C01A C011 H011 120.1 . . ?
C011 C012 H012 120.0 . . ?
C011 C012 C014 119.90(16) . . ?
C014 C012 H012 120.0 . . ?
C00W C013 C00Y 120.28(15) . . ?
C00W C013 H013 119.9 . . ?
C00Y C013 H013 119.9 . . ?
C00D C014 C012 120.81(15) . . ?
C00D C014 H014 119.6 . . ?
C012 C014 H014 119.6 . . ?
C017 C015 H015 120.1 . . ?
C01E C015 H015 120.1 . . ?
C01E C015 C017 119.82(15) . . ?
C00R C016 H016 119.9 . . ?
C019 C016 C00R 120.16(17) . . ?
C019 C016 H016 119.9 . . ?
C015 C017 H017 120.0 . . ?
C015 C017 C01D 120.08(16) . . ?
C01D C017 H017 120.0 . . ?
C00U C018 H01A 109.5 . . ?
C00U C018 H01B 109.5 . . ?
C00U C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C016 C019 H019 120.0 . . ?
C016 C019 C01G 119.91(16) . . ?
C01G C019 H019 120.0 . . ?
C010 C01A H01D 119.8 . . ?
C011 C01A C010 120.37(16) . . ?
C011 C01A H01D 119.8 . . ?
C00O C01B H01E 119.7 . . ?
C00O C01B C01E 120.53(16) . . ?
C01E C01B H01E 119.7 . . ?
C00V C01C H01F 109.5 . . ?
C00V C01C H01G 109.5 . . ?
C00V C01C H01H 109.5 . . ?
H01F C01C H01G 109.5 . . ?
H01F C01C H01H 109.5 . . ?
H01G C01C H01H 109.5 . . ?
C00O C01D C017 120.39(16) . . ?
C00O C01D H01I 119.8 . . ?
C017 C01D H01I 119.8 . . ?
C015 C01E C01B 120.03(16) . . ?
C015 C01E H01J 120.0 . . ?
C01B C01E H01J 120.0 . . ?
C00H C01F H01K 109.5 . . ?
C00H C01F H01L 109.5 . . ?
C00H C01F H01M 109.5 . . ?
H01K C01F H01L 109.5 . . ?
H01K C01F H01M 109.5 . . ?
H01L C01F H01M 109.5 . . ?
C019 C01G H01N 119.9 . . ?
C019 C01G C01I 120.21(17) . . ?
C01I C01G H01N 119.9 . . ?
C00J C01H H01O 109.5 . . ?
C00J C01H H01P 109.5 . . ?
C00J C01H H01Q 109.5 . . ?
H01O C01H H01P 109.5 . . ?
H01O C01H H01Q 109.5 . . ?
H01P C01H H01Q 109.5 . . ?
C00C C01I H01R 119.9 . . ?
C01G C01I C00C 120.17(17) . . ?
C01G C01I H01R 119.9 . . ?

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
Fe01 N003 C00G C009 19.7(2) . . . . ?
Fe01 N003 C00G C00U -160.85(10) . . . . ?
Fe01 N003 C00P C00J 161.87(10) . . . . ?
Fe01 N003 C00P C00S -17.0(2) . . . . ?
Fe01 N004 C00F C00A 2.7(2) . . . . ?
Fe01 N004 C00F C00H -176.54(10) . . . . ?
Fe01 N004 C00L C00Q -2.2(2) . . . . ?
Fe01 N004 C00L C00V 176.50(10) . . . . ?
Fe01 N005 C008 C00A -24.7(2) . . . . ?
Fe01 N005 C008 C00T 159.74(10) . . . . ?
Fe01 N005 C00I C00E -160.79(10) . . . . ?
Fe01 N005 C00I C00S 17.1(2) . . . . ?
Fe01 N006 C007 C009 -17.4(2) . . . . ?
Fe01 N006 C007 C00B 162.18(10) . . . . ?
Fe01 N006 C00K C00M -161.23(10) . . . . ?
Fe01 N006 C00K C00Q 22.1(2) . . . . ?
N003 C00G C00U C00J -3.52(18) . . . . ?
N003 C00G C00U C018 169.61(16) . . . . ?
N003 C00P C00S C00D -175.66(14) . . . . ?
N003 C00P C00S C00I 4.4(2) . . . . ?
N004 C00F C00H C00V 2.64(18) . . . . ?
N004 C00F C00H C01F -172.33(16) . . . . ?
N004 C00L C00Q C00K -10.8(2) . . . . ?
N004 C00L C00Q C00N 170.18(14) . . . . ?
N004 C00L C00V C00H -2.69(18) . . . . ?
N004 C00L C00V C01C 174.25(16) . . . . ?
N005 C008 C00A C00F -0.8(2) . . . . ?
N005 C008 C00A C00O 177.60(14) . . . . ?
N005 C008 C00T C00E 2.36(17) . . . . ?
N005 C00I C00S C00D 175.84(14) . . . . ?
N005 C00I C00S C00P -4.2(2) . . . . ?
N006 C007 C009 C00C -169.84(14) . . . . ?
N006 C007 C009 C00G 4.8(3) . . . . ?
N006 C007 C00B C00M -1.04(18) . . . . ?
N006 C00K C00M C00B -2.31(18) . . . . ?
N006 C00K C00Q C00L 0.5(3) . . . . ?
N006 C00K C00Q C00N 179.52(14) . . . . ?
C007 N006 C00K C00M 1.62(17) . . . . ?
C007 N006 C00K C00Q -175.03(15) . . . . ?
C007 C009 C00C C00R 95.46(17) . . . . ?
C007 C009 C00C C01I -84.88(19) . . . . ?
C007 C009 C00G N003 -6.4(3) . . . . ?
C007 C009 C00G C00U 174.29(15) . . . . ?
C007 C00B C00M C00K 1.97(17) . . . . ?
C008 N005 C00I C00E -0.42(16) . . . . ?
C008 N005 C00I C00S 177.45(14) . . . . ?
C008 C00A C00F N004 12.3(2) . . . . ?
C008 C00A C00F C00H -168.59(15) . . . . ?
C008 C00A C00O C01B -98.53(18) . . . . ?
C008 C00A C00O C01D 81.57(19) . . . . ?
C009 C007 C00B C00M 178.52(15) . . . . ?
C009 C00C C00R C016 175.72(14) . . . . ?
C009 C00C C01I C01G -175.84(15) . . . . ?
C009 C00G C00U C00J 175.89(15) . . . . ?
C009 C00G C00U C018 -11.0(3) . . . . ?
C00A C008 C00T C00E -173.29(15) . . . . ?
C00A C00F C00H C00V -176.55(15) . . . . ?
C00A C00F C00H C01F 8.5(3) . . . . ?
C00A C00O C01B C01E -176.13(16) . . . . ?
C00A C00O C01D C017 175.96(16) . . . . ?
C00B C007 C009 C00C 10.7(2) . . . . ?
C00B C007 C009 C00G -174.69(15) . . . . ?
C00C C009 C00G N003 168.07(14) . . . . ?
C00C C009 C00G C00U -11.3(2) . . . . ?
C00C C00R C016 C019 1.5(2) . . . . ?
C00D C010 C01A C011 -1.8(3) . . . . ?
C00E C00I C00S C00D -6.6(2) . . . . ?
C00E C00I C00S C00P 173.39(15) . . . . ?
C00F N004 C00L C00Q -174.49(14) . . . . ?
C00F N004 C00L C00V 4.25(17) . . . . ?
C00F C00A C00O C01B 79.96(19) . . . . ?
C00F C00A C00O C01D -99.94(18) . . . . ?
C00F C00H C00V C00L 0.03(17) . . . . ?
C00F C00H C00V C01C -177.05(15) . . . . ?
C00G N003 C00P C00J -2.28(17) . . . . ?
C00G N003 C00P C00S 178.81(14) . . . . ?
C00G C009 C00C C00R -79.48(19) . . . . ?
C00G C009 C00C C01I 100.18(19) . . . . ?
C00I N005 C008 C00A 174.38(14) . . . . ?
C00I N005 C008 C00T -1.15(16) . . . . ?
C00I C00E C00T C008 -2.52(17) . . . . ?
C00J C00P C00S C00D 5.6(2) . . . . ?
C00J C00P C00S C00I -174.35(15) . . . . ?
C00K N006 C007 C009 -179.92(15) . . . . ?
C00K N006 C007 C00B -0.38(17) . . . . ?
C00L N004 C00F C00A 174.98(14) . . . . ?
C00L N004 C00F C00H -4.23(17) . . . . ?
C00M C00K C00Q C00L -175.71(15) . . . . ?
C00M C00K C00Q C00N 3.3(2) . . . . ?
C00N C00Y C013 C00W -0.5(2) . . . . ?
C00O C00A C00F N004 -166.02(14) . . . . ?
C00O C00A C00F C00H 13.1(2) . . . . ?
C00O C01B C01E C015 -0.9(3) . . . . ?
C00P N003 C00G C009 -175.88(15) . . . . ?
C00P N003 C00G C00U 3.53(17) . . . . ?
C00P C00J C00U C00G 1.97(18) . . . . ?
C00P C00J C00U C018 -171.41(16) . . . . ?
C00Q C00K C00M C00B 174.44(15) . . . . ?
C00Q C00L C00V C00H 176.00(15) . . . . ?
C00Q C00L C00V C01C -7.0(3) . . . . ?
C00Q C00N C00Y C013 -178.12(14) . . . . ?
C00Q C00N C00Z C00X 179.15(15) . . . . ?
C00R C00C C01I C01G 3.8(2) . . . . ?
C00R C016 C019 C01G 1.2(3) . . . . ?
C00S C00D C010 C01A 179.63(15) . . . . ?
C00S C00D C014 C012 -178.41(14) . . . . ?
C00T C008 C00A C00F 174.14(15) . . . . ?
C00T C008 C00A C00O -7.5(2) . . . . ?
C00T C00E C00I N005 1.92(18) . . . . ?
C00T C00E C00I C00S -176.03(14) . . . . ?
C00U C00J C00P N003 0.13(18) . . . . ?
C00U C00J C00P C00S 179.02(15) . . . . ?
C00V C00L C00Q C00K 170.64(15) . . . . ?
C00V C00L C00Q C00N -8.4(2) . . . . ?
C00W C00X C00Z C00N -1.5(3) . . . . ?
C00X C00W C013 C00Y 0.3(2) . . . . ?
C00Y C00N C00Q C00K 100.88(17) . . . . ?
C00Y C00N C00Q C00L -80.03(19) . . . . ?
C00Y C00N C00Z C00X 1.3(2) . . . . ?
C00Z C00N C00Q C00K -76.93(18) . . . . ?
C00Z C00N C00Q C00L 102.16(18) . . . . ?
C00Z C00N C00Y C013 -0.3(2) . . . . ?
C010 C00D C00S C00I -93.34(18) . . . . ?
C010 C00D C00S C00P 86.69(19) . . . . ?
C010 C00D C014 C012 -0.5(2) . . . . ?
C011 C012 C014 C00D -0.6(3) . . . . ?
C012 C011 C01A C010 0.7(3) . . . . ?
C013 C00W C00X C00Z 0.7(2) . . . . ?
C014 C00D C00S C00I 84.58(18) . . . . ?
C014 C00D C00S C00P -95.39(18) . . . . ?
C014 C00D C010 C01A 1.7(2) . . . . ?
C015 C017 C01D C00O 1.3(3) . . . . ?
C016 C019 C01G C01I -1.3(3) . . . . ?
C017 C015 C01E C01B -1.8(3) . . . . ?
C019 C01G C01I C00C -1.2(3) . . . . ?
C01A C011 C012 C014 0.5(3) . . . . ?
C01B C00O C01D C017 -3.9(3) . . . . ?
C01D C00O C01B C01E 3.8(3) . . . . ?
C01E C015 C017 C01D 1.6(3) . . . . ?
C01F C00H C00V C00L 175.21(16) . . . . ?
C01F C00H C00V C01C -1.9(3) . . . . ?
C01H C00J C00P N003 -176.27(16) . . . . ?
C01H C00J C00P C00S 2.6(3) . . . . ?
C01H C00J C00U C00G 178.57(16) . . . . ?
C01H C00J C00U C018 5.2(3) . . . . ?
C01I C00C C00R C016 -3.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Heat-sensitive
