# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2026

####################################################################### 
# 
# 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_VSC6_27082021_0m
_database_code_depnum_ccdc_archive 'CCDC 2113320'
loop_
_audit_author_name
_audit_author_address
'CHITHRA V S'
;VIT
India
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            INORGANIC
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H19 Fe N'
_chemical_formula_sum            'C25 H19 Fe N'
_chemical_formula_weight         389.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   5.8931(5)
_cell_length_b                   9.0671(7)
_cell_length_c                   34.256(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1830.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    5038
_cell_measurement_theta_min      2.3235
_cell_measurement_theta_max      28.1518

_exptl_crystal_description       Block
_exptl_crystal_colour            clear
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.832
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5573
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      304(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest XRD'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            16584
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         30.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5264
_reflns_number_gt                3430
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_max     0.962
_reflns_Friedel_fraction_full    0.996

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.2146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5264
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.57338(10) 0.77907(6) 0.68357(2) 0.04487(17) Uani 1 1 d . . . . .
N1 N 1.0407(7) 0.3088(4) 0.68766(12) 0.0749(11) Uani 1 1 d . . . . .
C1 C 0.7324(10) 0.9775(5) 0.68798(15) 0.0691(14) Uani 1 1 d . . . . .
H5 H 0.790347 1.017720 0.710870 0.083 Uiso 1 1 calc R U . . .
C2 C 0.8495(9) 0.8844(5) 0.66178(16) 0.0708(14) Uani 1 1 d . . . . .
H4 H 0.999142 0.853111 0.664289 0.085 Uiso 1 1 calc R U . . .
C3 C 0.7016(9) 0.8474(5) 0.63141(12) 0.0605(13) Uani 1 1 d . . . . .
H1 H 0.733963 0.786025 0.610380 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4962(8) 0.9195(4) 0.63846(12) 0.0571(12) Uani 1 1 d . . . . .
H2 H 0.368148 0.916010 0.622614 0.069 Uiso 1 1 calc R U . . .
C5 C 0.5161(9) 0.9979(5) 0.67343(13) 0.0632(13) Uani 1 1 d . . . . .
H3 H 0.402624 1.054300 0.684967 0.076 Uiso 1 1 calc R U . . .
C6 C 0.5245(7) 0.5545(4) 0.68417(12) 0.0464(9) Uani 1 1 d . . . . .
C7 C 0.3184(8) 0.6324(4) 0.69160(12) 0.0529(11) Uani 1 1 d . . . . .
H9 H 0.187429 0.627276 0.676527 0.063 Uiso 1 1 calc R U . . .
C8 C 0.3465(8) 0.7188(5) 0.72568(12) 0.0633(12) Uani 1 1 d . . . . .
H8 H 0.236766 0.778071 0.737276 0.076 Uiso 1 1 calc R U . . .
C9 C 0.5712(10) 0.6984(5) 0.73886(11) 0.0651(13) Uani 1 1 d . . . . .
H6 H 0.636030 0.743653 0.760519 0.078 Uiso 1 1 calc R U . . .
C10 C 0.6816(8) 0.5975(5) 0.71358(11) 0.0531(11) Uani 1 1 d . . . . .
H7 H 0.830781 0.565118 0.715837 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5472(8) 0.4595(4) 0.65047(11) 0.0466(9) Uani 1 1 d . . . . .
H10 H 0.432765 0.470224 0.631999 0.056 Uiso 1 1 calc R U . . .
C12 C 0.7058(7) 0.3581(4) 0.64123(11) 0.0460(10) Uani 1 1 d . . . . .
C13 C 0.7052(7) 0.2680(4) 0.60514(10) 0.0435(8) Uani 1 1 d . . . . .
C14 C 0.8844(8) 0.1774(4) 0.59537(12) 0.0536(11) Uani 1 1 d . . . . .
H19 H 1.009683 0.173064 0.611843 0.064 Uiso 1 1 calc R U . . .
C15 C 0.8832(8) 0.0931(4) 0.56183(12) 0.0544(11) Uani 1 1 d . . . . .
H11 H 1.007802 0.033533 0.556454 0.065 Uiso 1 1 calc R U . . .
C16 C 0.7035(7) 0.0942(4) 0.53597(11) 0.0453(9) Uani 1 1 d . . . . .
C17 C 0.6999(7) 0.0038(4) 0.49959(11) 0.0469(10) Uani 1 1 d . . . . .
C18 C 0.8662(9) -0.1013(5) 0.49190(14) 0.0728(14) Uani 1 1 d . . . . .
H12 H 0.982177 -0.116476 0.509865 0.087 Uiso 1 1 calc R U . . .
C19 C 0.8611(10) -0.1837(6) 0.45780(14) 0.0795(16) Uani 1 1 d . . . . .
H13 H 0.972637 -0.254299 0.453336 0.095 Uiso 1 1 calc R U . . .
C20 C 0.6949(10) -0.1624(5) 0.43080(13) 0.0696(14) Uani 1 1 d . . . . .
H14 H 0.694113 -0.216410 0.407717 0.084 Uiso 1 1 calc R U . . .
C21 C 0.5313(10) -0.0619(5) 0.43799(13) 0.0718(15) Uani 1 1 d . . . . .
H15 H 0.415804 -0.047887 0.419872 0.086 Uiso 1 1 calc R U . . .
C22 C 0.5332(9) 0.0204(5) 0.47188(13) 0.0638(13) Uani 1 1 d . . . . .
H16 H 0.418547 0.089022 0.476078 0.077 Uiso 1 1 calc R U . . .
C23 C 0.5232(8) 0.1855(5) 0.54587(13) 0.0642(13) Uani 1 1 d . . . . .
H17 H 0.398076 0.190048 0.529374 0.077 Uiso 1 1 calc R U . . .
C24 C 0.5241(7) 0.2694(5) 0.57932(13) 0.0623(12) Uani 1 1 d . . . . .
H18 H 0.399427 0.328841 0.584779 0.075 Uiso 1 1 calc R U . . .
C25 C 0.8919(8) 0.3323(4) 0.66752(12) 0.0525(10) 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
Fe1 C7 2.025(4) . ?
Fe1 C2 2.029(5) . ?
Fe1 C9 2.030(4) . ?
Fe1 C1 2.034(4) . ?
Fe1 C3 2.037(4) . ?
Fe1 C8 2.042(4) . ?
Fe1 C5 2.042(4) . ?
Fe1 C10 2.043(4) . ?
Fe1 C4 2.053(4) . ?
Fe1 C6 2.056(3) . ?
N1 C25 1.136(5) . ?
C1 C5 1.381(7) . ?
C1 C2 1.412(7) . ?
C1 H5 0.9300 . ?
C2 C3 1.398(7) . ?
C2 H4 0.9300 . ?
C3 C4 1.397(7) . ?
C3 H1 0.9300 . ?
C4 C5 1.397(6) . ?
C4 H2 0.9300 . ?
C5 H3 0.9300 . ?
C6 C10 1.423(6) . ?
C6 C7 1.428(6) . ?
C6 C11 1.447(5) . ?
C7 C8 1.415(6) . ?
C7 H9 0.9300 . ?
C8 C9 1.411(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.418(6) . ?
C9 H6 0.9300 . ?
C10 H7 0.9300 . ?
C11 C12 1.348(5) . ?
C11 H10 0.9300 . ?
C12 C25 1.438(6) . ?
C12 C13 1.482(5) . ?
C13 C14 1.379(5) . ?
C13 C24 1.386(5) . ?
C14 C15 1.380(5) . ?
C14 H19 0.9300 . ?
C15 C16 1.381(6) . ?
C15 H11 0.9300 . ?
C16 C23 1.389(6) . ?
C16 C17 1.492(5) . ?
C17 C22 1.374(6) . ?
C17 C18 1.392(6) . ?
C18 C19 1.387(6) . ?
C18 H12 0.9300 . ?
C19 C20 1.361(7) . ?
C19 H13 0.9300 . ?
C20 C21 1.349(7) . ?
C20 H14 0.9300 . ?
C21 C22 1.380(6) . ?
C21 H15 0.9300 . ?
C22 H16 0.9300 . ?
C23 C24 1.375(6) . ?
C23 H17 0.9300 . ?
C24 H18 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
C7 Fe1 C2 162.54(19) . . ?
C7 Fe1 C9 68.41(19) . . ?
C2 Fe1 C9 121.2(2) . . ?
C7 Fe1 C1 155.8(2) . . ?
C2 Fe1 C1 40.68(19) . . ?
C9 Fe1 C1 104.6(2) . . ?
C7 Fe1 C3 126.45(19) . . ?
C2 Fe1 C3 40.23(19) . . ?
C9 Fe1 C3 158.5(2) . . ?
C1 Fe1 C3 67.99(19) . . ?
C7 Fe1 C8 40.73(17) . . ?
C2 Fe1 C8 155.7(2) . . ?
C9 Fe1 C8 40.56(19) . . ?
C1 Fe1 C8 119.1(2) . . ?
C3 Fe1 C8 160.8(2) . . ?
C7 Fe1 C5 122.6(2) . . ?
C2 Fe1 C5 67.2(2) . . ?
C9 Fe1 C5 120.51(18) . . ?
C1 Fe1 C5 39.6(2) . . ?
C3 Fe1 C5 67.45(18) . . ?
C8 Fe1 C5 105.8(2) . . ?
C7 Fe1 C10 68.55(19) . . ?
C2 Fe1 C10 108.3(2) . . ?
C9 Fe1 C10 40.74(17) . . ?
C1 Fe1 C10 122.1(2) . . ?
C3 Fe1 C10 124.8(2) . . ?
C8 Fe1 C10 68.5(2) . . ?
C5 Fe1 C10 156.93(18) . . ?
C7 Fe1 C4 110.18(18) . . ?
C2 Fe1 C4 67.0(2) . . ?
C9 Fe1 C4 157.51(19) . . ?
C1 Fe1 C4 67.01(19) . . ?
C3 Fe1 C4 39.94(18) . . ?
C8 Fe1 C4 123.5(2) . . ?
C5 Fe1 C4 39.90(17) . . ?
C10 Fe1 C4 161.37(17) . . ?
C7 Fe1 C6 40.94(17) . . ?
C2 Fe1 C6 125.58(19) . . ?
C9 Fe1 C6 68.48(16) . . ?
C1 Fe1 C6 160.0(2) . . ?
C3 Fe1 C6 111.21(17) . . ?
C8 Fe1 C6 68.65(18) . . ?
C5 Fe1 C6 160.11(19) . . ?
C10 Fe1 C6 40.62(16) . . ?
C4 Fe1 C6 126.20(17) . . ?
C5 C1 C2 107.6(5) . . ?
C5 C1 Fe1 70.5(3) . . ?
C2 C1 Fe1 69.5(3) . . ?
C5 C1 H5 126.2 . . ?
C2 C1 H5 126.2 . . ?
Fe1 C1 H5 125.4 . . ?
C3 C2 C1 108.1(5) . . ?
C3 C2 Fe1 70.2(3) . . ?
C1 C2 Fe1 69.8(3) . . ?
C3 C2 H4 125.9 . . ?
C1 C2 H4 125.9 . . ?
Fe1 C2 H4 125.6 . . ?
C4 C3 C2 107.4(4) . . ?
C4 C3 Fe1 70.7(2) . . ?
C2 C3 Fe1 69.6(3) . . ?
C4 C3 H1 126.3 . . ?
C2 C3 H1 126.3 . . ?
Fe1 C3 H1 125.0 . . ?
C3 C4 C5 108.3(4) . . ?
C3 C4 Fe1 69.4(2) . . ?
C5 C4 Fe1 69.6(2) . . ?
C3 C4 H2 125.9 . . ?
C5 C4 H2 125.9 . . ?
Fe1 C4 H2 126.7 . . ?
C1 C5 C4 108.6(4) . . ?
C1 C5 Fe1 69.9(3) . . ?
C4 C5 Fe1 70.5(2) . . ?
C1 C5 H3 125.7 . . ?
C4 C5 H3 125.7 . . ?
Fe1 C5 H3 125.5 . . ?
C10 C6 C7 107.0(4) . . ?
C10 C6 C11 131.9(4) . . ?
C7 C6 C11 121.0(4) . . ?
C10 C6 Fe1 69.2(2) . . ?
C7 C6 Fe1 68.3(2) . . ?
C11 C6 Fe1 124.7(3) . . ?
C8 C7 C6 108.7(4) . . ?
C8 C7 Fe1 70.3(2) . . ?
C6 C7 Fe1 70.7(2) . . ?
C8 C7 H9 125.6 . . ?
C6 C7 H9 125.6 . . ?
Fe1 C7 H9 125.0 . . ?
C9 C8 C7 107.5(4) . . ?
C9 C8 Fe1 69.3(2) . . ?
C7 C8 Fe1 69.0(2) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe1 C8 H8 127.0 . . ?
C8 C9 C10 108.7(4) . . ?
C8 C9 Fe1 70.2(2) . . ?
C10 C9 Fe1 70.1(2) . . ?
C8 C9 H6 125.7 . . ?
C10 C9 H6 125.7 . . ?
Fe1 C9 H6 125.6 . . ?
C9 C10 C6 108.1(4) . . ?
C9 C10 Fe1 69.2(2) . . ?
C6 C10 Fe1 70.2(2) . . ?
C9 C10 H7 126.0 . . ?
C6 C10 H7 126.0 . . ?
Fe1 C10 H7 126.3 . . ?
C12 C11 C6 131.1(4) . . ?
C12 C11 H10 114.4 . . ?
C6 C11 H10 114.4 . . ?
C11 C12 C25 119.5(4) . . ?
C11 C12 C13 124.8(4) . . ?
C25 C12 C13 115.7(4) . . ?
C14 C13 C24 116.1(4) . . ?
C14 C13 C12 121.9(3) . . ?
C24 C13 C12 121.9(4) . . ?
C13 C14 C15 121.9(4) . . ?
C13 C14 H19 119.1 . . ?
C15 C14 H19 119.1 . . ?
C14 C15 C16 122.3(4) . . ?
C14 C15 H11 118.9 . . ?
C16 C15 H11 118.9 . . ?
C15 C16 C23 115.7(4) . . ?
C15 C16 C17 122.9(4) . . ?
C23 C16 C17 121.4(4) . . ?
C22 C17 C18 116.6(4) . . ?
C22 C17 C16 121.8(4) . . ?
C18 C17 C16 121.6(4) . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H12 119.6 . . ?
C17 C18 H12 119.6 . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H13 119.6 . . ?
C18 C19 H13 119.6 . . ?
C21 C20 C19 119.1(5) . . ?
C21 C20 H14 120.5 . . ?
C19 C20 H14 120.5 . . ?
C20 C21 C22 120.9(5) . . ?
C20 C21 H15 119.6 . . ?
C22 C21 H15 119.6 . . ?
C17 C22 C21 121.8(4) . . ?
C17 C22 H16 119.1 . . ?
C21 C22 H16 119.1 . . ?
C24 C23 C16 122.0(4) . . ?
C24 C23 H17 119.0 . . ?
C16 C23 H17 119.0 . . ?
C23 C24 C13 122.0(4) . . ?
C23 C24 H18 119.0 . . ?
C13 C24 H18 119.0 . . ?
N1 C25 C12 178.1(5) . . ?

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
C5 C1 C2 C3 -0.6(5) . . . . ?
Fe1 C1 C2 C3 60.0(3) . . . . ?
C5 C1 C2 Fe1 -60.5(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
Fe1 C2 C3 C4 60.9(3) . . . . ?
C1 C2 C3 Fe1 -59.8(3) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
Fe1 C3 C4 C5 58.9(3) . . . . ?
C2 C3 C4 Fe1 -60.2(3) . . . . ?
C2 C1 C5 C4 -0.2(5) . . . . ?
Fe1 C1 C5 C4 -60.1(3) . . . . ?
C2 C1 C5 Fe1 59.9(3) . . . . ?
C3 C4 C5 C1 0.9(5) . . . . ?
Fe1 C4 C5 C1 59.7(3) . . . . ?
C3 C4 C5 Fe1 -58.8(3) . . . . ?
C10 C6 C7 C8 -1.6(4) . . . . ?
C11 C6 C7 C8 -178.6(3) . . . . ?
Fe1 C6 C7 C8 -60.2(3) . . . . ?
C10 C6 C7 Fe1 58.6(3) . . . . ?
C11 C6 C7 Fe1 -118.4(3) . . . . ?
C6 C7 C8 C9 1.7(5) . . . . ?
Fe1 C7 C8 C9 -58.8(3) . . . . ?
C6 C7 C8 Fe1 60.5(3) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
Fe1 C8 C9 C10 -59.8(3) . . . . ?
C7 C8 C9 Fe1 58.6(3) . . . . ?
C8 C9 C10 C6 0.2(5) . . . . ?
Fe1 C9 C10 C6 -59.6(3) . . . . ?
C8 C9 C10 Fe1 59.8(3) . . . . ?
C7 C6 C10 C9 0.9(4) . . . . ?
C11 C6 C10 C9 177.4(4) . . . . ?
Fe1 C6 C10 C9 59.0(3) . . . . ?
C7 C6 C10 Fe1 -58.1(3) . . . . ?
C11 C6 C10 Fe1 118.4(4) . . . . ?
C10 C6 C11 C12 16.7(7) . . . . ?
C7 C6 C11 C12 -167.2(4) . . . . ?
Fe1 C6 C11 C12 109.0(4) . . . . ?
C6 C11 C12 C25 -0.3(6) . . . . ?
C6 C11 C12 C13 179.8(4) . . . . ?
C11 C12 C13 C14 173.0(4) . . . . ?
C25 C12 C13 C14 -7.0(5) . . . . ?
C11 C12 C13 C24 -7.2(6) . . . . ?
C25 C12 C13 C24 172.8(4) . . . . ?
C24 C13 C14 C15 0.0(6) . . . . ?
C12 C13 C14 C15 179.8(4) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C23 -0.1(6) . . . . ?
C14 C15 C16 C17 179.9(4) . . . . ?
C15 C16 C17 C22 -171.6(4) . . . . ?
C23 C16 C17 C22 8.5(6) . . . . ?
C15 C16 C17 C18 8.1(6) . . . . ?
C23 C16 C17 C18 -171.9(4) . . . . ?
C22 C17 C18 C19 0.1(7) . . . . ?
C16 C17 C18 C19 -179.5(4) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C18 C19 C20 C21 -1.4(8) . . . . ?
C19 C20 C21 C22 1.0(8) . . . . ?
C18 C17 C22 C21 -0.5(7) . . . . ?
C16 C17 C22 C21 179.2(4) . . . . ?
C20 C21 C22 C17 -0.1(8) . . . . ?
C15 C16 C23 C24 0.0(7) . . . . ?
C17 C16 C23 C24 180.0(4) . . . . ?
C16 C23 C24 C13 0.1(7) . . . . ?
C14 C13 C24 C23 -0.1(7) . . . . ?
C12 C13 C24 C23 -179.9(4) . . . . ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.052

