# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_dg4
_database_code_depnum_ccdc_archive 'CCDC 2433585'
loop_
_audit_author_name
_audit_author_address
'NIKHIL JI TIWARI'
;IIT Indore
India
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 Fe N S'
_chemical_formula_sum            'C34 H25 Fe N S'
_chemical_formula_weight         535.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H50 Fe2 N2 S2 '
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'
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'
S S 0.1246 0.1234 '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                   9.66270(10)
_cell_length_b                   9.70060(10)
_cell_length_c                   14.0506(2)
_cell_angle_alpha                80.7940(10)
_cell_angle_beta                 77.6050(10)
_cell_angle_gamma                85.9100(10)
_cell_volume                     1268.82(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5260
_cell_measurement_theta_min      2.1200
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40766
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.377
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  79.00   0.50    5.00    --   10.55  57.00  60.00  180
  2  ω    -15.00  48.00   0.50    5.00    --   10.55-102.00 -47.00  126
  3  ω    -23.00  46.00   0.50    5.00    --   10.55 -99.00 -60.00  138
  4  ω    -23.00  46.00   0.50    5.00    --   10.55 -99.00-120.00  138
  5  ω    -23.00  46.00   0.50    5.00    --   10.55 -99.00-180.00  138
  6  ω    -23.00  24.00   0.50    5.00    --  -11.09 -99.00 -90.00   94
  7  ω    -23.00  24.00   0.50    5.00    --  -11.09 -99.00-150.00   94
  8  ω    -23.00  24.00   0.50    5.00    --  -11.09 -99.00   0.00   94
  9  ω    -23.00  24.00   0.50    5.00    --  -11.09 -99.00  60.00   94
 10  ω     12.00  61.00   0.50    5.00    --   10.55-125.00 120.00   98
 11  ω     12.00  61.00   0.50    5.00    --   10.55-125.00 150.00   98
 12  ω    -23.00  24.00   0.50    5.00    --  -11.09 -99.00 120.00   94
 13  ω    -23.00  24.00   0.50    5.00    --  -11.09 -99.00  30.00   94
 14  ω    -23.00  24.00   0.50    5.00    --  -11.09 -99.00 150.00   94
 15  ω    -62.00   5.00   0.50    5.00    --   10.55 -19.00   0.00  134
 16  ω    -62.00   5.00   0.50    5.00    --   10.55 -19.00-120.00  134
 17  ω    -26.00  55.00   0.50    5.00    --  -11.09  37.00-180.00  162
 18  ω    -56.00  21.00   0.50    5.00    --   10.55 -37.00 -90.00  154
 19  ω    -58.00  38.00   0.50    5.00    --   10.55 -77.00 -30.00  192
 20  ω    -58.00  38.00   0.50    5.00    --   10.55 -77.00   0.00  192
 21  ω    -56.00  21.00   0.50    5.00    --   10.55 -37.00-150.00  154
 22  ω    -77.00   4.00   0.50    5.00    --  -11.09 -37.00  30.00  162
 23  ω    -62.00   5.00   0.50    5.00    --   10.55 -19.00  60.00  134
 24  ω    -77.00   4.00   0.50    5.00    --  -11.09 -37.00 150.00  162
 25  ω    -77.00   4.00   0.50    5.00    --  -11.09 -37.00 120.00  162
 26  ω    -83.00   5.00   0.50    5.00    --  -11.09 -19.00  30.00  176
 27  ω    -77.00 -48.00   0.50    5.00    --  -11.09 -37.00-120.00   58
 28  ω    -83.00   5.00   0.50    5.00    --  -11.09 -19.00 -60.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027260000
_diffrn_orient_matrix_UB_12      -0.0241917000
_diffrn_orient_matrix_UB_13      0.0499724000
_diffrn_orient_matrix_UB_21      -0.0556796000
_diffrn_orient_matrix_UB_22      -0.0455926000
_diffrn_orient_matrix_UB_23      0.0035018000
_diffrn_orient_matrix_UB_31      0.0504912000
_diffrn_orient_matrix_UB_32      -0.0532070000
_diffrn_orient_matrix_UB_33      -0.0149078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4207
_reflns_number_total             5493
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+0.3143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1267
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.15001(3) 0.35287(3) 0.15094(2) 0.05170(14) Uani 1 1 d . . . . .
S002 S 1.05742(8) 0.08407(8) 0.84462(5) 0.0722(2) Uani 1 1 d . . . . .
N003 N 0.90296(19) 0.1705(2) 0.67541(13) 0.0466(4) Uani 1 1 d . . . . .
C004 C 0.6052(2) 0.2545(2) 0.35751(15) 0.0422(5) Uani 1 1 d . . . . .
C005 C 0.6859(2) 0.2332(2) 0.43822(15) 0.0424(5) Uani 1 1 d . . . . .
C006 C 0.8301(2) 0.1930(2) 0.59397(16) 0.0449(5) Uani 1 1 d . . . . .
C007 C 1.0483(2) 0.2004(2) 0.65390(16) 0.0439(5) Uani 1 1 d . . . . .
C008 C 0.4471(2) 0.2955(2) 0.20671(16) 0.0474(5) Uani 1 1 d . . . . .
C009 C 1.1292(2) 0.1701(2) 0.72658(18) 0.0509(6) Uani 1 1 d . . . . .
C00A C 0.3638(2) 0.3170(3) 0.12859(16) 0.0538(6) Uani 1 1 d . . . . .
C00B C 0.8079(2) 0.0828(2) 0.55021(17) 0.0510(6) Uani 1 1 d . . . . .
H00B H 0.840667 -0.006463 0.572556 0.061 Uiso 1 1 calc R U . . .
C00C C 0.8172(2) 0.1669(2) 0.77131(16) 0.0463(5) Uani 1 1 d . . . . .
C00D C 0.7374(2) 0.1024(2) 0.47336(17) 0.0512(6) Uani 1 1 d . . . . .
H00D H 0.724075 0.025899 0.444392 0.061 Uiso 1 1 calc R U . . .
C00E C 0.5383(3) 0.1461(3) 0.33544(19) 0.0592(6) Uani 1 1 d . . . . .
H00E H 0.545236 0.057424 0.371216 0.071 Uiso 1 1 calc R U . . .
C00F C 0.7117(3) 0.3439(2) 0.48218(19) 0.0571(6) Uani 1 1 d . . . . .
H00F H 0.680454 0.433481 0.459230 0.068 Uiso 1 1 calc R U . . .
C00G C 0.8778(3) 0.1372(2) 0.85435(17) 0.0530(6) Uani 1 1 d . . . . .
C00H C 0.2974(3) 0.2136(3) 0.09459(18) 0.0608(6) Uani 1 1 d . . . . .
H00H H 0.300651 0.118116 0.116847 0.073 Uiso 1 1 calc R U . . .
C00I C 0.4616(3) 0.1656(3) 0.2619(2) 0.0642(7) Uani 1 1 d . . . . .
H00I H 0.418612 0.089718 0.249111 0.077 Uiso 1 1 calc R U . . .
C00J C 1.1159(2) 0.2568(2) 0.55992(18) 0.0531(6) Uani 1 1 d . . . . .
H00J H 1.064159 0.278684 0.510442 0.064 Uiso 1 1 calc R U . . .
C00K C 0.6713(3) 0.1901(3) 0.78650(19) 0.0589(6) Uani 1 1 d . . . . .
H00K H 0.628322 0.209392 0.732388 0.071 Uiso 1 1 calc R U . . .
C00L C 0.7943(3) 0.1375(3) 0.94791(19) 0.0691(8) Uani 1 1 d . . . . .
H00L H 0.836451 0.122541 1.002459 0.083 Uiso 1 1 calc R U . . .
C00M C 0.7822(3) 0.3253(2) 0.55886(19) 0.0585(6) Uani 1 1 d . . . . .
H00M H 0.797656 0.401728 0.587130 0.070 Uiso 1 1 calc R U . . .
C00N C 0.5908(3) 0.3839(3) 0.30235(19) 0.0580(6) Uani 1 1 d . . . . .
H00N H 0.633847 0.459754 0.315205 0.070 Uiso 1 1 calc R U . . .
C00O C 1.2600(3) 0.2810(3) 0.5388(2) 0.0642(7) Uani 1 1 d . . . . .
H00O H 1.304424 0.315900 0.474761 0.077 Uiso 1 1 calc R U . . .
C00P C 1.2716(3) 0.2007(3) 0.7044(2) 0.0678(7) Uani 1 1 d . . . . .
H00P H 1.323431 0.184641 0.754024 0.081 Uiso 1 1 calc R U . . .
C00Q C 0.5139(3) 0.4035(3) 0.22839(19) 0.0598(6) Uani 1 1 d . . . . .
H00Q H 0.507291 0.492096 0.192414 0.072 Uiso 1 1 calc R U . . .
C00R C 0.6506(4) 0.1597(3) 0.9607(2) 0.0793(9) Uani 1 1 d . . . . .
H00R H 0.594893 0.157440 1.023728 0.095 Uiso 1 1 calc R U . . .
C00S C 0.2255(3) 0.2809(4) 0.02111(19) 0.0774(9) Uani 1 1 d . . . . .
H00S H 0.173549 0.237427 -0.013351 0.093 Uiso 1 1 calc R U . . .
C00T C 1.3369(3) 0.2542(3) 0.6108(3) 0.0711(8) Uani 1 1 d . . . . .
H00T H 1.433011 0.272099 0.596436 0.085 Uiso 1 1 calc R U . . .
C00U C 0.5891(3) 0.1854(3) 0.8795(2) 0.0730(8) Uani 1 1 d . . . . .
H00U H 0.491322 0.199565 0.887735 0.088 Uiso 1 1 calc R U . . .
C00V C 0.3304(3) 0.4481(3) 0.0751(2) 0.0779(9) Uani 1 1 d . . . . .
H00V H 0.359038 0.534768 0.082093 0.093 Uiso 1 1 calc R U . . .
C00W C 0.0821(3) 0.3321(4) 0.2985(2) 0.0846(10) Uani 1 1 d . . . . .
H00W H 0.138617 0.304936 0.344628 0.101 Uiso 1 1 calc R U . . .
C00X C 0.0090(3) 0.2429(4) 0.2589(3) 0.0854(10) Uani 1 1 d . . . . .
H00X H 0.007716 0.146049 0.274552 0.102 Uiso 1 1 calc R U . . .
C00Y C -0.0615(3) 0.3252(4) 0.1920(3) 0.0920(11) Uani 1 1 d . . . . .
H00Y H -0.117539 0.292886 0.154638 0.110 Uiso 1 1 calc R U . . .
C00Z C 0.0551(4) 0.4684(4) 0.2565(3) 0.0950(11) Uani 1 1 d . . . . .
H00Z H 0.090083 0.548386 0.270083 0.114 Uiso 1 1 calc R U . . .
C010 C 0.2462(4) 0.4233(4) 0.0095(2) 0.0940(12) Uani 1 1 d . . . . .
H010 H 0.210314 0.491286 -0.034440 0.113 Uiso 1 1 calc R U . . .
C011 C -0.0333(4) 0.4648(4) 0.1907(3) 0.1017(12) Uani 1 1 d . . . . .
H011 H -0.067509 0.541774 0.152668 0.122 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 C00A 2.035(2) . ?
Fe01 C00H 2.016(3) . ?
Fe01 C00S 2.027(3) . ?
Fe01 C00V 2.036(3) . ?
Fe01 C00W 2.018(3) . ?
Fe01 C00X 2.025(3) . ?
Fe01 C00Y 2.026(3) . ?
Fe01 C00Z 2.025(3) . ?
Fe01 C010 2.036(3) . ?
Fe01 C011 2.031(3) . ?
S002 C009 1.753(3) . ?
S002 C00G 1.758(3) . ?
N003 C006 1.448(3) . ?
N003 C007 1.412(3) . ?
N003 C00C 1.419(3) . ?
C004 C005 1.489(3) . ?
C004 C00E 1.381(3) . ?
C004 C00N 1.381(3) . ?
C005 C00D 1.385(3) . ?
C005 C00F 1.383(3) . ?
C006 C00B 1.367(3) . ?
C006 C00M 1.384(3) . ?
C007 C009 1.398(3) . ?
C007 C00J 1.385(3) . ?
C008 C00A 1.476(3) . ?
C008 C00I 1.385(3) . ?
C008 C00Q 1.375(3) . ?
C009 C00P 1.386(3) . ?
C00A C00H 1.422(3) . ?
C00A C00V 1.423(4) . ?
C00B H00B 0.9300 . ?
C00B C00D 1.377(3) . ?
C00C C00G 1.396(3) . ?
C00C C00K 1.387(3) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00I 1.377(3) . ?
C00F H00F 0.9300 . ?
C00F C00M 1.376(3) . ?
C00G C00L 1.387(3) . ?
C00H H00H 0.9300 . ?
C00H C00S 1.415(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00O 1.389(3) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.371(4) . ?
C00L H00L 0.9300 . ?
C00L C00R 1.367(4) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.384(3) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.362(4) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.368(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00U 1.377(4) . ?
C00S H00S 0.9300 . ?
C00S C010 1.388(5) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C010 1.411(4) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.403(5) . ?
C00W C00Z 1.389(5) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.394(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.397(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.393(4) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?

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
C00A Fe01 C00V 40.92(11) . . ?
C00A Fe01 C010 68.53(11) . . ?
C00H Fe01 C00A 41.11(10) . . ?
C00H Fe01 C00S 40.97(11) . . ?
C00H Fe01 C00V 68.62(13) . . ?
C00H Fe01 C00W 118.48(13) . . ?
C00H Fe01 C00X 106.74(13) . . ?
C00H Fe01 C00Y 126.04(13) . . ?
C00H Fe01 C00Z 153.28(12) . . ?
C00H Fe01 C010 68.08(14) . . ?
C00H Fe01 C011 164.13(12) . . ?
C00S Fe01 C00A 68.98(10) . . ?
C00S Fe01 C00V 68.19(13) . . ?
C00S Fe01 C010 39.95(13) . . ?
C00S Fe01 C011 127.80(13) . . ?
C00W Fe01 C00A 105.42(11) . . ?
C00W Fe01 C00S 154.42(15) . . ?
C00W Fe01 C00V 124.75(13) . . ?
C00W Fe01 C00X 40.62(14) . . ?
C00W Fe01 C00Y 67.96(14) . . ?
C00W Fe01 C00Z 40.21(14) . . ?
C00W Fe01 C010 163.07(15) . . ?
C00W Fe01 C011 67.73(15) . . ?
C00X Fe01 C00A 124.11(13) . . ?
C00X Fe01 C00S 120.64(14) . . ?
C00X Fe01 C00V 161.77(13) . . ?
C00X Fe01 C00Y 40.27(14) . . ?
C00X Fe01 C010 155.78(15) . . ?
C00X Fe01 C011 67.70(16) . . ?
C00Y Fe01 C00A 162.15(14) . . ?
C00Y Fe01 C00S 109.39(13) . . ?
C00Y Fe01 C00V 156.36(15) . . ?
C00Y Fe01 C010 122.40(14) . . ?
C00Y Fe01 C011 40.28(14) . . ?
C00Z Fe01 C00A 118.74(12) . . ?
C00Z Fe01 C00S 164.46(15) . . ?
C00Z Fe01 C00V 107.99(15) . . ?
C00Z Fe01 C00X 67.76(15) . . ?
C00Z Fe01 C00Y 67.67(14) . . ?
C00Z Fe01 C010 127.57(17) . . ?
C00Z Fe01 C011 40.17(13) . . ?
C010 Fe01 C00V 40.55(11) . . ?
C011 Fe01 C00A 154.39(13) . . ?
C011 Fe01 C00V 121.33(16) . . ?
C011 Fe01 C010 110.48(17) . . ?
C009 S002 C00G 100.45(11) . . ?
C007 N003 C006 117.21(17) . . ?
C007 N003 C00C 122.54(18) . . ?
C00C N003 C006 116.73(17) . . ?
C00E C004 C005 121.6(2) . . ?
C00N C004 C005 121.84(19) . . ?
C00N C004 C00E 116.6(2) . . ?
C00D C005 C004 121.88(19) . . ?
C00F C005 C004 121.22(19) . . ?
C00F C005 C00D 116.9(2) . . ?
C00B C006 N003 120.1(2) . . ?
C00B C006 C00M 118.8(2) . . ?
C00M C006 N003 121.1(2) . . ?
C009 C007 N003 120.8(2) . . ?
C00J C007 N003 121.2(2) . . ?
C00J C007 C009 118.0(2) . . ?
C00I C008 C00A 121.7(2) . . ?
C00Q C008 C00A 121.6(2) . . ?
C00Q C008 C00I 116.7(2) . . ?
C007 C009 S002 121.37(18) . . ?
C00P C009 S002 118.5(2) . . ?
C00P C009 C007 120.1(2) . . ?
C008 C00A Fe01 124.98(16) . . ?
C00H C00A Fe01 68.71(13) . . ?
C00H C00A C008 127.3(2) . . ?
C00H C00A C00V 106.7(2) . . ?
C00V C00A Fe01 69.57(15) . . ?
C00V C00A C008 125.9(2) . . ?
C006 C00B H00B 119.6 . . ?
C006 C00B C00D 120.7(2) . . ?
C00D C00B H00B 119.6 . . ?
C00G C00C N003 120.5(2) . . ?
C00K C00C N003 121.9(2) . . ?
C00K C00C C00G 117.6(2) . . ?
C005 C00D H00D 119.2 . . ?
C00B C00D C005 121.6(2) . . ?
C00B C00D H00D 119.2 . . ?
C004 C00E H00E 119.1 . . ?
C00I C00E C004 121.9(2) . . ?
C00I C00E H00E 119.1 . . ?
C005 C00F H00F 119.0 . . ?
C00M C00F C005 121.9(2) . . ?
C00M C00F H00F 119.0 . . ?
C00C C00G S002 121.32(18) . . ?
C00L C00G S002 118.1(2) . . ?
C00L C00G C00C 120.4(2) . . ?
Fe01 C00H H00H 125.6 . . ?
C00A C00H Fe01 70.18(15) . . ?
C00A C00H H00H 125.8 . . ?
C00S C00H Fe01 69.96(16) . . ?
C00S C00H C00A 108.3(3) . . ?
C00S C00H H00H 125.8 . . ?
C008 C00I H00I 119.2 . . ?
C00E C00I C008 121.5(2) . . ?
C00E C00I H00I 119.2 . . ?
C007 C00J H00J 119.6 . . ?
C007 C00J C00O 120.8(2) . . ?
C00O C00J H00J 119.6 . . ?
C00C C00K H00K 119.2 . . ?
C00U C00K C00C 121.5(3) . . ?
C00U C00K H00K 119.2 . . ?
C00G C00L H00L 119.7 . . ?
C00R C00L C00G 120.7(3) . . ?
C00R C00L H00L 119.7 . . ?
C006 C00M H00M 120.0 . . ?
C00F C00M C006 120.0(2) . . ?
C00F C00M H00M 120.0 . . ?
C004 C00N H00N 119.2 . . ?
C004 C00N C00Q 121.6(2) . . ?
C00Q C00N H00N 119.2 . . ?
C00J C00O H00O 119.7 . . ?
C00T C00O C00J 120.6(3) . . ?
C00T C00O H00O 119.7 . . ?
C009 C00P H00P 119.5 . . ?
C00T C00P C009 121.0(3) . . ?
C00T C00P H00P 119.5 . . ?
C008 C00Q C00N 121.7(2) . . ?
C008 C00Q H00Q 119.1 . . ?
C00N C00Q H00Q 119.1 . . ?
C00L C00R H00R 120.3 . . ?
C00L C00R C00U 119.4(3) . . ?
C00U C00R H00R 120.3 . . ?
Fe01 C00S H00S 126.2 . . ?
C00H C00S Fe01 69.07(14) . . ?
C00H C00S H00S 126.0 . . ?
C010 C00S Fe01 70.35(19) . . ?
C010 C00S C00H 108.0(2) . . ?
C010 C00S H00S 126.0 . . ?
C00O C00T C00P 119.5(2) . . ?
C00O C00T H00T 120.3 . . ?
C00P C00T H00T 120.3 . . ?
C00K C00U C00R 120.3(3) . . ?
C00K C00U H00U 119.8 . . ?
C00R C00U H00U 119.8 . . ?
Fe01 C00V H00V 126.3 . . ?
C00A C00V Fe01 69.51(14) . . ?
C00A C00V H00V 126.0 . . ?
C010 C00V Fe01 69.72(17) . . ?
C010 C00V C00A 107.9(3) . . ?
C010 C00V H00V 126.0 . . ?
Fe01 C00W H00W 125.4 . . ?
C00X C00W Fe01 69.97(17) . . ?
C00X C00W H00W 126.1 . . ?
C00Z C00W Fe01 70.18(19) . . ?
C00Z C00W H00W 126.1 . . ?
C00Z C00W C00X 107.9(3) . . ?
Fe01 C00X H00X 126.1 . . ?
C00W C00X Fe01 69.41(18) . . ?
C00W C00X H00X 126.1 . . ?
C00Y C00X Fe01 69.91(19) . . ?
C00Y C00X C00W 107.8(3) . . ?
C00Y C00X H00X 126.1 . . ?
Fe01 C00Y H00Y 125.8 . . ?
C00X C00Y Fe01 69.82(17) . . ?
C00X C00Y H00Y 126.0 . . ?
C00X C00Y C011 108.1(3) . . ?
C011 C00Y Fe01 70.04(19) . . ?
C011 C00Y H00Y 126.0 . . ?
Fe01 C00Z H00Z 126.0 . . ?
C00W C00Z Fe01 69.62(17) . . ?
C00W C00Z H00Z 125.8 . . ?
C00W C00Z C011 108.4(3) . . ?
C011 C00Z Fe01 70.15(19) . . ?
C011 C00Z H00Z 125.8 . . ?
Fe01 C010 H010 126.6 . . ?
C00S C010 Fe01 69.70(17) . . ?
C00S C010 C00V 108.9(3) . . ?
C00S C010 H010 125.5 . . ?
C00V C010 Fe01 69.73(16) . . ?
C00V C010 H010 125.5 . . ?
Fe01 C011 H011 126.2 . . ?
C00Y C011 Fe01 69.67(18) . . ?
C00Y C011 H011 126.0 . . ?
C00Z C011 Fe01 69.68(18) . . ?
C00Z C011 C00Y 107.9(3) . . ?
C00Z C011 H011 126.0 . . ?

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 C00A C00H C00S 59.78(18) . . . . ?
Fe01 C00A C00V C010 -59.3(2) . . . . ?
Fe01 C00H C00S C010 59.8(2) . . . . ?
Fe01 C00S C010 C00V 58.8(2) . . . . ?
Fe01 C00V C010 C00S -58.8(2) . . . . ?
Fe01 C00W C00X C00Y -59.6(2) . . . . ?
Fe01 C00W C00Z C011 59.7(3) . . . . ?
Fe01 C00X C00Y C011 -59.8(3) . . . . ?
Fe01 C00Y C011 C00Z -59.4(3) . . . . ?
Fe01 C00Z C011 C00Y 59.4(3) . . . . ?
S002 C009 C00P C00T 173.1(2) . . . . ?
S002 C00G C00L C00R -171.3(2) . . . . ?
N003 C006 C00B C00D 179.3(2) . . . . ?
N003 C006 C00M C00F -179.2(2) . . . . ?
N003 C007 C009 S002 4.2(3) . . . . ?
N003 C007 C009 C00P -179.6(2) . . . . ?
N003 C007 C00J C00O -177.7(2) . . . . ?
N003 C00C C00G S002 -7.3(3) . . . . ?
N003 C00C C00G C00L 178.2(2) . . . . ?
N003 C00C C00K C00U 179.5(2) . . . . ?
C004 C005 C00D C00B -177.9(2) . . . . ?
C004 C005 C00F C00M 178.0(2) . . . . ?
C004 C00E C00I C008 -0.4(4) . . . . ?
C004 C00N C00Q C008 0.6(4) . . . . ?
C005 C004 C00E C00I 178.9(2) . . . . ?
C005 C004 C00N C00Q -179.0(2) . . . . ?
C005 C00F C00M C006 0.3(4) . . . . ?
C006 N003 C007 C009 -174.4(2) . . . . ?
C006 N003 C007 C00J 3.8(3) . . . . ?
C006 N003 C00C C00G 176.0(2) . . . . ?
C006 N003 C00C C00K -2.9(3) . . . . ?
C006 C00B C00D C005 -0.5(4) . . . . ?
C007 N003 C006 C00B 99.4(2) . . . . ?
C007 N003 C006 C00M -80.5(3) . . . . ?
C007 N003 C00C C00G -25.8(3) . . . . ?
C007 N003 C00C C00K 155.3(2) . . . . ?
C007 C009 C00P C00T -3.3(4) . . . . ?
C007 C00J C00O C00T -2.2(4) . . . . ?
C008 C00A C00H Fe01 118.5(2) . . . . ?
C008 C00A C00H C00S 178.2(2) . . . . ?
C008 C00A C00V Fe01 -119.1(2) . . . . ?
C008 C00A C00V C010 -178.4(3) . . . . ?
C009 S002 C00G C00C 29.9(2) . . . . ?
C009 S002 C00G C00L -155.4(2) . . . . ?
C009 C007 C00J C00O 0.6(3) . . . . ?
C009 C00P C00T C00O 1.7(4) . . . . ?
C00A C008 C00I C00E -179.4(2) . . . . ?
C00A C008 C00Q C00N 179.3(2) . . . . ?
C00A C00H C00S Fe01 -59.92(17) . . . . ?
C00A C00H C00S C010 -0.1(3) . . . . ?
C00A C00V C010 Fe01 59.2(2) . . . . ?
C00A C00V C010 C00S 0.4(4) . . . . ?
C00B C006 C00M C00F 0.9(4) . . . . ?
C00C N003 C006 C00B -101.2(3) . . . . ?
C00C N003 C006 C00M 78.9(3) . . . . ?
C00C N003 C007 C009 27.5(3) . . . . ?
C00C N003 C007 C00J -154.3(2) . . . . ?
C00C C00G C00L C00R 3.4(4) . . . . ?
C00C C00K C00U C00R 1.2(4) . . . . ?
C00D C005 C00F C00M -1.5(4) . . . . ?
C00E C004 C005 C00D 21.4(3) . . . . ?
C00E C004 C005 C00F -158.1(2) . . . . ?
C00E C004 C00N C00Q -0.4(4) . . . . ?
C00F C005 C00D C00B 1.6(3) . . . . ?
C00G S002 C009 C007 -28.4(2) . . . . ?
C00G S002 C009 C00P 155.4(2) . . . . ?
C00G C00C C00K C00U 0.5(4) . . . . ?
C00G C00L C00R C00U -1.6(4) . . . . ?
C00H C00A C00V Fe01 58.89(17) . . . . ?
C00H C00A C00V C010 -0.4(3) . . . . ?
C00H C00S C010 Fe01 -59.0(2) . . . . ?
C00H C00S C010 C00V -0.2(4) . . . . ?
C00I C008 C00A Fe01 84.2(3) . . . . ?
C00I C008 C00A C00H -4.5(4) . . . . ?
C00I C008 C00A C00V 173.1(3) . . . . ?
C00I C008 C00Q C00N -0.6(4) . . . . ?
C00J C007 C009 S002 -174.14(17) . . . . ?
C00J C007 C009 C00P 2.1(3) . . . . ?
C00J C00O C00T C00P 1.1(4) . . . . ?
C00K C00C C00G S002 171.71(18) . . . . ?
C00K C00C C00G C00L -2.8(3) . . . . ?
C00L C00R C00U C00K -0.7(5) . . . . ?
C00M C006 C00B C00D -0.8(4) . . . . ?
C00N C004 C005 C00D -160.1(2) . . . . ?
C00N C004 C005 C00F 20.5(3) . . . . ?
C00N C004 C00E C00I 0.3(4) . . . . ?
C00Q C008 C00A Fe01 -95.7(3) . . . . ?
C00Q C008 C00A C00H 175.7(2) . . . . ?
C00Q C008 C00A C00V -6.8(4) . . . . ?
C00Q C008 C00I C00E 0.5(4) . . . . ?
C00V C00A C00H Fe01 -59.43(19) . . . . ?
C00V C00A C00H C00S 0.4(3) . . . . ?
C00W C00X C00Y Fe01 59.3(2) . . . . ?
C00W C00X C00Y C011 -0.5(4) . . . . ?
C00W C00Z C011 Fe01 -59.3(2) . . . . ?
C00W C00Z C011 C00Y 0.1(4) . . . . ?
C00X C00W C00Z Fe01 -60.1(2) . . . . ?
C00X C00W C00Z C011 -0.4(4) . . . . ?
C00X C00Y C011 Fe01 59.7(2) . . . . ?
C00X C00Y C011 C00Z 0.3(4) . . . . ?
C00Z C00W C00X Fe01 60.2(2) . . . . ?
C00Z C00W C00X C00Y 0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.681
