# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_sn_phsu
_database_code_depnum_ccdc_archive 'CCDC 2239172'
loop_
_audit_author_name
_audit_author_address
'Nagarajan S.'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_audit_creation_date             2023-01-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H25 Fe N O2'
_chemical_formula_sum            'C33 H25 Fe N O2'
_chemical_formula_weight         523.39
_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'
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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.5928(5)
_cell_length_b                   7.2752(2)
_cell_length_c                   39.3538(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4750.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      27.841
_cell_measurement_theta_min      2.406
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.3711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1376 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.8608.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            65548
_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         28.312
_diffrn_reflns_theta_min         2.407
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Quest (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Bruker QUEST Mo-IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5218
_reflns_number_total             5906
_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 (Bruker, 2016)'
_computing_data_collection       'APEX 4 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5906
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+5.0261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1143
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C24(H24),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_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
Fe1 Fe 0.08488(2) 0.61746(4) 0.91711(2) 0.01177(9) Uani 1 1 d . . . . .
O1 O 0.43660(9) 0.5469(3) 0.72225(4) 0.0311(4) Uani 1 1 d . . . . .
O2 O 0.49027(8) 0.6823(2) 0.67646(4) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.22239(9) 0.5313(2) 0.62923(4) 0.0138(3) Uani 1 1 d . . . . .
C1 C 0.02005(16) 0.4030(3) 0.89819(6) 0.0300(5) Uani 1 1 d . . . . .
H1 H 0.015946 0.365906 0.875114 0.036 Uiso 1 1 calc R U . . .
C2 C 0.07887(14) 0.3439(3) 0.92145(6) 0.0262(5) Uani 1 1 d . . . . .
H2 H 0.122516 0.263636 0.916567 0.031 Uiso 1 1 calc R U . . .
C3 C 0.06180(15) 0.4249(3) 0.95354(6) 0.0259(5) Uani 1 1 d . . . . .
H3 H 0.090671 0.405320 0.974072 0.031 Uiso 1 1 calc R U . . .
C4 C -0.00604(14) 0.5397(3) 0.94921(6) 0.0252(5) Uani 1 1 d . . . . .
H4 H -0.030388 0.613246 0.966321 0.030 Uiso 1 1 calc R U . . .
C5 C -0.03155(14) 0.5263(4) 0.91487(6) 0.0272(5) Uani 1 1 d . . . . .
H5 H -0.075746 0.589552 0.904941 0.033 Uiso 1 1 calc R U . . .
C6 C 0.14703(11) 0.7372(2) 0.87765(5) 0.0124(3) Uani 1 1 d . . . . .
C7 C 0.20082(11) 0.6783(3) 0.90403(5) 0.0142(4) Uani 1 1 d . . . . .
H7 H 0.243659 0.592778 0.901485 0.017 Uiso 1 1 calc R U . . .
C8 C 0.17912(12) 0.7698(3) 0.93466(5) 0.0163(4) Uani 1 1 d . . . . .
H8 H 0.205326 0.757038 0.955991 0.020 Uiso 1 1 calc R U . . .
C9 C 0.11141(13) 0.8837(3) 0.92779(5) 0.0166(4) Uani 1 1 d . . . . .
H9 H 0.084126 0.959256 0.943761 0.020 Uiso 1 1 calc R U . . .
C10 C 0.09168(12) 0.8645(3) 0.89270(5) 0.0149(4) Uani 1 1 d . . . . .
H10 H 0.049028 0.925692 0.881251 0.018 Uiso 1 1 calc R U . . .
C11 C 0.15123(11) 0.6855(3) 0.84149(5) 0.0119(3) Uani 1 1 d . . . . .
C12 C 0.09391(11) 0.7473(3) 0.81789(5) 0.0130(4) Uani 1 1 d . . . . .
H12 H 0.047722 0.811756 0.825738 0.016 Uiso 1 1 calc R U . . .
C13 C 0.10333(11) 0.7162(3) 0.78329(5) 0.0131(4) Uani 1 1 d . . . . .
H13 H 0.064138 0.761872 0.767851 0.016 Uiso 1 1 calc R U . . .
C14 C 0.16961(11) 0.6187(2) 0.77089(5) 0.0121(3) Uani 1 1 d . . . . .
C15 C 0.22437(11) 0.5466(3) 0.79458(5) 0.0135(4) Uani 1 1 d . . . . .
H15 H 0.268013 0.473115 0.786874 0.016 Uiso 1 1 calc R U . . .
C16 C 0.21580(11) 0.5810(3) 0.82900(5) 0.0140(4) Uani 1 1 d . . . . .
H16 H 0.254393 0.532793 0.844450 0.017 Uiso 1 1 calc R U . . .
C17 C 0.18425(11) 0.5966(3) 0.73390(5) 0.0131(4) Uani 1 1 d . . . . .
C18 C 0.11932(11) 0.5783(3) 0.71055(5) 0.0154(4) Uani 1 1 d . . . . .
H18 H 0.065448 0.579689 0.718713 0.018 Uiso 1 1 calc R U . . .
C19 C 0.13336(11) 0.5586(3) 0.67650(5) 0.0162(4) Uani 1 1 d . . . . .
H19 H 0.089022 0.547049 0.661378 0.019 Uiso 1 1 calc R U . . .
C20 C 0.21295(11) 0.5551(3) 0.66337(5) 0.0137(4) Uani 1 1 d . . . . .
C21 C 0.27837(11) 0.5760(3) 0.68656(5) 0.0130(4) Uani 1 1 d . . . . .
C22 C 0.26174(11) 0.5969(3) 0.72157(5) 0.0138(4) Uani 1 1 d . . . . .
H22 H 0.305311 0.611496 0.736996 0.017 Uiso 1 1 calc R U . . .
C23 C 0.29640(11) 0.5310(3) 0.61658(5) 0.0140(4) Uani 1 1 d . . . . .
C24 C 0.36516(11) 0.5590(3) 0.63734(5) 0.0150(4) Uani 1 1 d . . . . .
H24 H 0.417200 0.564002 0.627318 0.018 Uiso 1 1 calc R U . . .
C25 C 0.35691(11) 0.5790(3) 0.67184(5) 0.0133(4) Uani 1 1 d . . . . .
C26 C 0.43027(11) 0.6008(3) 0.69355(5) 0.0157(4) Uani 1 1 d . . . . .
C27 C 0.56206(12) 0.7223(3) 0.69610(6) 0.0223(4) Uani 1 1 d . . . . .
H27A H 0.604219 0.769437 0.680997 0.033 Uiso 1 1 calc R U . . .
H27B H 0.581023 0.609717 0.707192 0.033 Uiso 1 1 calc R U . . .
H27C H 0.549470 0.814848 0.713406 0.033 Uiso 1 1 calc R U . . .
C28 C 0.30485(12) 0.4986(3) 0.57937(5) 0.0145(4) Uani 1 1 d . . . . .
C29 C 0.23848(12) 0.4367(3) 0.56088(5) 0.0170(4) Uani 1 1 d . . . . .
H29 H 0.188726 0.416135 0.572210 0.020 Uiso 1 1 calc R U . . .
C30 C 0.24397(13) 0.4046(3) 0.52624(5) 0.0197(4) Uani 1 1 d . . . . .
H30 H 0.197998 0.364078 0.513960 0.024 Uiso 1 1 calc R U . . .
C31 C 0.31676(13) 0.4319(3) 0.50946(5) 0.0206(4) Uani 1 1 d . . . . .
H31 H 0.321081 0.407390 0.485814 0.025 Uiso 1 1 calc R U . . .
C32 C 0.38294(13) 0.4950(3) 0.52750(5) 0.0246(5) Uani 1 1 d . . . . .
H32 H 0.432402 0.516397 0.515997 0.029 Uiso 1 1 calc R U . . .
C33 C 0.37772(13) 0.5274(3) 0.56217(5) 0.0221(4) Uani 1 1 d . . . . .
H33 H 0.423701 0.569234 0.574290 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.036(2) . ?
Fe1 C2 2.000(2) . ?
Fe1 C3 2.041(2) . ?
Fe1 C4 2.047(2) . ?
Fe1 C5 2.044(2) . ?
Fe1 C6 2.0577(18) . ?
Fe1 C7 2.0401(19) . ?
Fe1 C8 2.037(2) . ?
Fe1 C9 2.030(2) . ?
Fe1 C10 2.0406(19) . ?
O1 C26 1.200(3) . ?
O2 C26 1.340(2) . ?
O2 C27 1.450(2) . ?
N1 C20 1.363(2) . ?
N1 C23 1.325(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.405(4) . ?
C1 C5 1.403(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(3) . ?
C6 C10 1.433(3) . ?
C6 C11 1.473(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.423(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.426(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(3) . ?
C11 C16 1.403(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(3) . ?
C14 C15 1.404(3) . ?
C14 C17 1.484(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.423(3) . ?
C17 C22 1.374(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.418(3) . ?
C20 C21 1.426(3) . ?
C21 C22 1.413(3) . ?
C21 C25 1.426(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.418(3) . ?
C23 C28 1.490(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(3) . ?
C25 C26 1.495(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.395(3) . ?
C28 C33 1.402(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(3) . ?
C33 H33 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
C1 Fe1 C3 68.39(10) . . ?
C1 Fe1 C4 67.96(9) . . ?
C1 Fe1 C5 40.22(11) . . ?
C1 Fe1 C6 108.25(8) . . ?
C1 Fe1 C7 124.90(9) . . ?
C1 Fe1 C8 161.15(10) . . ?
C1 Fe1 C10 122.12(9) . . ?
C2 Fe1 C1 40.74(10) . . ?
C2 Fe1 C3 41.19(10) . . ?
C2 Fe1 C4 68.64(9) . . ?
C2 Fe1 C5 68.51(10) . . ?
C2 Fe1 C6 120.71(8) . . ?
C2 Fe1 C7 106.53(9) . . ?
C2 Fe1 C8 123.42(9) . . ?
C2 Fe1 C9 160.48(9) . . ?
C2 Fe1 C10 156.81(9) . . ?
C3 Fe1 C4 40.42(10) . . ?
C3 Fe1 C5 68.30(10) . . ?
C3 Fe1 C6 156.18(9) . . ?
C4 Fe1 C6 162.16(9) . . ?
C5 Fe1 C4 40.60(9) . . ?
C5 Fe1 C6 125.34(8) . . ?
C7 Fe1 C3 120.21(9) . . ?
C7 Fe1 C4 155.58(9) . . ?
C7 Fe1 C5 161.91(9) . . ?
C7 Fe1 C6 40.98(7) . . ?
C7 Fe1 C10 68.78(8) . . ?
C8 Fe1 C3 106.23(9) . . ?
C8 Fe1 C4 120.44(9) . . ?
C8 Fe1 C5 156.40(9) . . ?
C8 Fe1 C6 68.95(7) . . ?
C8 Fe1 C7 40.86(8) . . ?
C8 Fe1 C10 68.78(8) . . ?
C9 Fe1 C1 157.11(10) . . ?
C9 Fe1 C3 123.39(9) . . ?
C9 Fe1 C4 107.19(9) . . ?
C9 Fe1 C5 121.56(10) . . ?
C9 Fe1 C6 69.13(8) . . ?
C9 Fe1 C7 68.94(8) . . ?
C9 Fe1 C8 40.92(8) . . ?
C9 Fe1 C10 41.01(8) . . ?
C10 Fe1 C3 161.01(9) . . ?
C10 Fe1 C4 125.06(9) . . ?
C10 Fe1 C5 108.52(9) . . ?
C10 Fe1 C6 40.91(7) . . ?
C26 O2 C27 115.59(16) . . ?
C23 N1 C20 118.48(16) . . ?
Fe1 C1 H1 127.3 . . ?
C2 C1 Fe1 68.26(13) . . ?
C2 C1 H1 125.8 . . ?
C5 C1 Fe1 70.22(13) . . ?
C5 C1 H1 125.8 . . ?
C5 C1 C2 108.3(2) . . ?
Fe1 C2 H2 123.8 . . ?
C1 C2 Fe1 71.00(14) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 C3 108.3(2) . . ?
C3 C2 Fe1 70.95(13) . . ?
C3 C2 H2 125.9 . . ?
Fe1 C3 H3 127.3 . . ?
C2 C3 Fe1 67.86(13) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 Fe1 70.04(12) . . ?
C4 C3 C2 107.3(2) . . ?
C4 C3 H3 126.4 . . ?
Fe1 C4 H4 126.5 . . ?
C3 C4 Fe1 69.54(12) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.2(2) . . ?
C5 C4 Fe1 69.59(12) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 126.2 . . ?
C1 C5 Fe1 69.56(13) . . ?
C1 C5 C4 107.9(2) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Fe1 69.81(13) . . ?
C4 C5 H5 126.0 . . ?
C7 C6 Fe1 68.85(10) . . ?
C7 C6 C11 126.38(17) . . ?
C10 C6 Fe1 68.90(11) . . ?
C10 C6 C7 107.01(16) . . ?
C10 C6 C11 126.50(17) . . ?
C11 C6 Fe1 130.12(13) . . ?
Fe1 C7 H7 126.2 . . ?
C6 C7 Fe1 70.17(10) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 Fe1 69.46(11) . . ?
C8 C7 C6 108.41(17) . . ?
C8 C7 H7 125.8 . . ?
Fe1 C8 H8 126.7 . . ?
C7 C8 Fe1 69.67(11) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Fe1 69.27(11) . . ?
C9 C8 C7 108.14(17) . . ?
C9 C8 H8 125.9 . . ?
Fe1 C9 H9 125.9 . . ?
C8 C9 Fe1 69.81(11) . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C10 107.97(17) . . ?
C10 C9 Fe1 69.89(11) . . ?
C10 C9 H9 126.0 . . ?
Fe1 C10 H10 126.5 . . ?
C6 C10 Fe1 70.18(11) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 Fe1 69.10(11) . . ?
C9 C10 C6 108.46(17) . . ?
C9 C10 H10 125.8 . . ?
C12 C11 C6 121.67(16) . . ?
C16 C11 C6 120.86(16) . . ?
C16 C11 C12 117.35(16) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.34(17) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.92(17) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 117.87(17) . . ?
C13 C14 C17 121.78(17) . . ?
C15 C14 C17 120.32(16) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.06(17) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.26(17) . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C14 121.32(17) . . ?
C22 C17 C14 119.95(17) . . ?
C22 C17 C18 118.71(17) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.93(17) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.17(17) . . ?
C20 C19 H19 119.4 . . ?
N1 C20 C19 117.92(17) . . ?
N1 C20 C21 123.83(17) . . ?
C19 C20 C21 118.25(16) . . ?
C20 C21 C25 115.91(16) . . ?
C22 C21 C20 119.13(17) . . ?
C22 C21 C25 124.94(17) . . ?
C17 C22 C21 121.79(17) . . ?
C17 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
N1 C23 C24 121.93(17) . . ?
N1 C23 C28 117.18(17) . . ?
C24 C23 C28 120.89(17) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.33(17) . . ?
C25 C24 H24 119.8 . . ?
C21 C25 C26 120.88(16) . . ?
C24 C25 C21 119.43(17) . . ?
C24 C25 C26 119.68(17) . . ?
O1 C26 O2 123.50(18) . . ?
O1 C26 C25 125.03(18) . . ?
O2 C26 C25 111.42(16) . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C23 119.32(17) . . ?
C29 C28 C33 118.52(17) . . ?
C33 C28 C23 122.16(18) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.04(18) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.02(19) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.47(18) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.70(19) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(2) . . ?
C32 C33 H33 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
Fe1 C1 C2 C3 61.50(16) . . . . ?
Fe1 C1 C5 C4 -59.50(16) . . . . ?
Fe1 C2 C3 C4 59.18(15) . . . . ?
Fe1 C3 C4 C5 59.06(16) . . . . ?
Fe1 C4 C5 C1 59.34(15) . . . . ?
Fe1 C6 C7 C8 -59.13(13) . . . . ?
Fe1 C6 C10 C9 58.66(13) . . . . ?
Fe1 C6 C11 C12 86.2(2) . . . . ?
Fe1 C6 C11 C16 -97.6(2) . . . . ?
Fe1 C7 C8 C9 -58.76(14) . . . . ?
Fe1 C8 C9 C10 -59.71(14) . . . . ?
Fe1 C9 C10 C6 -59.33(13) . . . . ?
N1 C20 C21 C22 -178.97(18) . . . . ?
N1 C20 C21 C25 2.7(3) . . . . ?
N1 C23 C24 C25 3.1(3) . . . . ?
N1 C23 C28 C29 -11.9(3) . . . . ?
N1 C23 C28 C33 168.38(19) . . . . ?
C1 C2 C3 Fe1 -61.53(16) . . . . ?
C1 C2 C3 C4 -2.4(3) . . . . ?
C2 C1 C5 Fe1 57.72(16) . . . . ?
C2 C1 C5 C4 -1.8(3) . . . . ?
C2 C3 C4 Fe1 -57.81(15) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 Fe1 -59.03(16) . . . . ?
C3 C4 C5 C1 0.3(3) . . . . ?
C5 C1 C2 Fe1 -58.93(16) . . . . ?
C5 C1 C2 C3 2.6(3) . . . . ?
C6 C7 C8 Fe1 59.57(13) . . . . ?
C6 C7 C8 C9 0.8(2) . . . . ?
C6 C11 C12 C13 172.33(17) . . . . ?
C6 C11 C16 C15 -173.72(17) . . . . ?
C7 C6 C10 Fe1 -58.51(13) . . . . ?
C7 C6 C10 C9 0.2(2) . . . . ?
C7 C6 C11 C12 178.22(18) . . . . ?
C7 C6 C11 C16 -5.6(3) . . . . ?
C7 C8 C9 Fe1 59.02(14) . . . . ?
C7 C8 C9 C10 -0.7(2) . . . . ?
C8 C9 C10 Fe1 59.66(14) . . . . ?
C8 C9 C10 C6 0.3(2) . . . . ?
C10 C6 C7 Fe1 58.54(13) . . . . ?
C10 C6 C7 C8 -0.6(2) . . . . ?
C10 C6 C11 C12 -6.0(3) . . . . ?
C10 C6 C11 C16 170.18(18) . . . . ?
C11 C6 C7 Fe1 -124.98(19) . . . . ?
C11 C6 C7 C8 175.89(17) . . . . ?
C11 C6 C10 Fe1 125.02(18) . . . . ?
C11 C6 C10 C9 -176.32(18) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C12 C11 C16 C15 2.6(3) . . . . ?
C12 C13 C14 C15 2.7(3) . . . . ?
C12 C13 C14 C17 -175.09(17) . . . . ?
C13 C14 C15 C16 -4.0(3) . . . . ?
C13 C14 C17 C18 -34.8(3) . . . . ?
C13 C14 C17 C22 144.08(19) . . . . ?
C14 C15 C16 C11 1.4(3) . . . . ?
C14 C17 C18 C19 179.76(19) . . . . ?
C14 C17 C22 C21 179.92(17) . . . . ?
C15 C14 C17 C18 147.51(19) . . . . ?
C15 C14 C17 C22 -33.7(3) . . . . ?
C16 C11 C12 C13 -3.9(3) . . . . ?
C17 C14 C15 C16 173.78(18) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C17 C22 C21 -1.2(3) . . . . ?
C18 C19 C20 N1 178.68(19) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C19 C20 C21 C25 -177.52(18) . . . . ?
C20 N1 C23 C24 -1.5(3) . . . . ?
C20 N1 C23 C28 178.05(17) . . . . ?
C20 C21 C22 C17 0.4(3) . . . . ?
C20 C21 C25 C24 -1.1(3) . . . . ?
C20 C21 C25 C26 179.80(18) . . . . ?
C21 C25 C26 O1 31.1(3) . . . . ?
C21 C25 C26 O2 -151.52(18) . . . . ?
C22 C17 C18 C19 0.9(3) . . . . ?
C22 C21 C25 C24 -179.32(19) . . . . ?
C22 C21 C25 C26 1.6(3) . . . . ?
C23 N1 C20 C19 178.83(18) . . . . ?
C23 N1 C20 C21 -1.4(3) . . . . ?
C23 C24 C25 C21 -1.6(3) . . . . ?
C23 C24 C25 C26 177.53(18) . . . . ?
C23 C28 C29 C30 -179.91(19) . . . . ?
C23 C28 C33 C32 179.9(2) . . . . ?
C24 C23 C28 C29 167.67(19) . . . . ?
C24 C23 C28 C33 -12.0(3) . . . . ?
C24 C25 C26 O1 -148.0(2) . . . . ?
C24 C25 C26 O2 29.4(3) . . . . ?
C25 C21 C22 C17 178.52(19) . . . . ?
C27 O2 C26 O1 -7.0(3) . . . . ?
C27 O2 C26 C25 175.50(17) . . . . ?
C28 C23 C24 C25 -176.51(18) . . . . ?
C28 C29 C30 C31 0.8(3) . . . . ?
C29 C28 C33 C32 0.2(3) . . . . ?
C29 C30 C31 C32 -1.4(3) . . . . ?
C30 C31 C32 C33 1.4(3) . . . . ?
C31 C32 C33 C28 -0.8(4) . . . . ?
C33 C28 C29 C30 -0.2(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id SNB_221222_Q_PhSu
_olex2_submission_special_instructions 'No special instructions were received'
