# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_jty200615Fe1
_database_code_depnum_ccdc_archive 'CCDC 2110542'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H15 Fe N S'
_chemical_formula_sum            'C19 H15 Fe N S'
_chemical_formula_weight         345.23

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.7762(9)
_cell_length_b                   7.7571(7)
_cell_length_c                   35.821(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2994.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23270
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.592
_exptl_crystal_size_mid          0.531
_exptl_crystal_size_min          0.168
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4407
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.591
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            23270
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         31.935
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4603
_reflns_number_gt                3508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0277P)²+2.9862P] 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_number_reflns         4603
_refine_ls_number_parameters     199
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.064
_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 0.47509(3) 0.31934(4) 0.56827(2) 0.01862(9) Uani 1 1 d . U . . .
S1 S 0.53486(5) 0.39392(6) 0.68208(2) 0.01986(11) Uani 1 1 d . U . . .
N1 N 0.60843(18) 0.3233(2) 0.83174(5) 0.0268(4) Uani 1 1 d . U . . .
C1 C 0.59783(19) 0.4141(3) 0.60662(6) 0.0209(4) Uani 1 1 d . U . . .
C3 C 0.6093(2) 0.4661(3) 0.54318(6) 0.0292(5) Uani 1 1 d . U . . .
H3 H 0.6342 0.4597 0.5163 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6610(2) 0.3668(3) 0.57275(6) 0.0264(5) Uani 1 1 d . U . . .
H2 H 0.7290 0.2798 0.5704 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5073(2) 0.5424(3) 0.59723(6) 0.0233(4) Uani 1 1 d . U . . .
H5 H 0.4486 0.5993 0.6150 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5150(2) 0.5732(3) 0.55805(6) 0.0262(5) Uani 1 1 d . U . . .
H4 H 0.4622 0.6553 0.5435 0.031 Uiso 1 1 calc R U . . .
C6 C 0.62688(19) 0.3477(2) 0.64359(6) 0.0203(4) Uani 1 1 d . U . . .
C8 C 0.7345(2) 0.2228(3) 0.69279(6) 0.0243(4) Uani 1 1 d . U . . .
H8 H 0.7998 0.1597 0.7042 0.029 Uiso 1 1 calc R U . . .
C7 C 0.63748(18) 0.2921(2) 0.71237(6) 0.0183(4) Uani 1 1 d . U . . .
C9 C 0.7288(2) 0.2539(3) 0.65405(6) 0.0244(4) Uani 1 1 d . U . . .
H9 H 0.7895 0.2138 0.6369 0.029 Uiso 1 1 calc R U . . .
C10 C 0.62311(18) 0.2981(2) 0.75303(6) 0.0187(4) Uani 1 1 d . U . . .
C11 C 0.5271(2) 0.3875(3) 0.77062(6) 0.0228(4) Uani 1 1 d . U . . .
H11 H 0.4641 0.4411 0.7562 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5242(2) 0.3976(3) 0.80927(6) 0.0257(4) Uani 1 1 d . U . . .
H12 H 0.4587 0.4610 0.8205 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6989(2) 0.2343(3) 0.81452(6) 0.0278(5) Uani 1 1 d . U . . .
H13 H 0.7591 0.1784 0.8297 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7101(2) 0.2187(3) 0.77639(6) 0.0241(4) Uani 1 1 d . U . . .
H14 H 0.7766 0.1543 0.7660 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3935(2) 0.1070(3) 0.59199(6) 0.0280(5) Uani 1 1 d . U . . .
H15 H 0.4116 0.0597 0.6174 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4552(2) 0.0613(3) 0.55840(7) 0.0318(5) Uani 1 1 d . U . . .
H16 H 0.5242 -0.0243 0.5560 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4022(3) 0.1587(3) 0.52888(6) 0.0332(5) Uani 1 1 d . U . . .
H17 H 0.4272 0.1535 0.5020 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3074(2) 0.2643(3) 0.54414(6) 0.0300(5) Uani 1 1 d . U . . .
H18 H 0.2541 0.3470 0.5299 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3020(2) 0.2321(3) 0.58324(6) 0.0283(5) Uani 1 1 d . U . . .
H19 H 0.2444 0.2887 0.6014 0.034 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 C17 2.040(2) . ?
Fe1 C2 2.043(2) . ?
Fe1 C1 2.044(2) . ?
Fe1 C16 2.044(2) . ?
Fe1 C5 2.047(2) . ?
Fe1 C18 2.048(2) . ?
Fe1 C3 2.048(2) . ?
Fe1 C4 2.049(2) . ?
Fe1 C15 2.051(2) . ?
Fe1 C19 2.056(2) . ?
S1 C6 1.735(2) . ?
S1 C7 1.739(2) . ?
N1 C12 1.344(3) . ?
N1 C13 1.345(3) . ?
C1 C5 1.433(3) . ?
C1 C2 1.439(3) . ?
C1 C6 1.455(3) . ?
C3 C4 1.417(3) . ?
C3 C2 1.423(3) . ?
C3 H3 1.0000 . ?
C2 H2 1.0000 . ?
C5 C4 1.426(3) . ?
C5 H5 1.0000 . ?
C4 H4 1.0000 . ?
C6 C9 1.369(3) . ?
C8 C7 1.369(3) . ?
C8 C9 1.410(3) . ?
C8 H8 0.9500 . ?
C7 C10 1.465(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C10 C14 1.399(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.377(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C19 1.419(3) . ?
C15 C16 1.420(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.420(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.419(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.424(3) . ?
C18 H18 1.0000 . ?
C19 H19 1.0000 . ?

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
C17 Fe1 C2 122.81(10) . . ?
C17 Fe1 C1 159.04(10) . . ?
C2 Fe1 C1 41.22(8) . . ?
C17 Fe1 C16 40.68(10) . . ?
C2 Fe1 C16 107.03(10) . . ?
C1 Fe1 C16 122.43(9) . . ?
C17 Fe1 C5 158.79(10) . . ?
C2 Fe1 C5 68.99(9) . . ?
C1 Fe1 C5 41.03(8) . . ?
C16 Fe1 C5 158.94(9) . . ?
C17 Fe1 C18 40.63(10) . . ?
C2 Fe1 C18 159.35(9) . . ?
C1 Fe1 C18 158.39(9) . . ?
C16 Fe1 C18 68.31(10) . . ?
C5 Fe1 C18 122.67(9) . . ?
C17 Fe1 C3 107.92(9) . . ?
C2 Fe1 C3 40.71(9) . . ?
C1 Fe1 C3 68.78(9) . . ?
C16 Fe1 C3 122.85(10) . . ?
C5 Fe1 C3 68.45(9) . . ?
C18 Fe1 C3 123.60(9) . . ?
C17 Fe1 C4 122.98(9) . . ?
C2 Fe1 C4 68.60(9) . . ?
C1 Fe1 C4 68.82(9) . . ?
C16 Fe1 C4 158.82(9) . . ?
C5 Fe1 C4 40.75(9) . . ?
C18 Fe1 C4 108.05(9) . . ?
C3 Fe1 C4 40.46(9) . . ?
C17 Fe1 C15 68.35(9) . . ?
C2 Fe1 C15 122.18(9) . . ?
C1 Fe1 C15 106.72(9) . . ?
C16 Fe1 C15 40.58(9) . . ?
C5 Fe1 C15 122.78(9) . . ?
C18 Fe1 C15 68.25(9) . . ?
C3 Fe1 C15 158.55(10) . . ?
C4 Fe1 C15 159.35(9) . . ?
C17 Fe1 C19 68.29(10) . . ?
C2 Fe1 C19 158.23(9) . . ?
C1 Fe1 C19 122.03(9) . . ?
C16 Fe1 C19 68.15(10) . . ?
C5 Fe1 C19 107.45(9) . . ?
C18 Fe1 C19 40.61(9) . . ?
C3 Fe1 C19 159.74(10) . . ?
C4 Fe1 C19 123.59(10) . . ?
C15 Fe1 C19 40.42(9) . . ?
C6 S1 C7 92.21(10) . . ?
C12 N1 C13 115.84(18) . . ?
C5 C1 C2 107.52(18) . . ?
C5 C1 C6 127.27(19) . . ?
C2 C1 C6 125.14(19) . . ?
C5 C1 Fe1 69.60(11) . . ?
C2 C1 Fe1 69.38(12) . . ?
C6 C1 Fe1 128.59(14) . . ?
C4 C3 C2 108.56(19) . . ?
C4 C3 Fe1 69.77(12) . . ?
C2 C3 Fe1 69.46(12) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 125.7 . . ?
C3 C2 C1 107.7(2) . . ?
C3 C2 Fe1 69.83(13) . . ?
C1 C2 Fe1 69.40(12) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 126.1 . . ?
C4 C5 C1 107.94(19) . . ?
C4 C5 Fe1 69.69(12) . . ?
C1 C5 Fe1 69.37(11) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C3 C4 C5 108.3(2) . . ?
C3 C4 Fe1 69.77(12) . . ?
C5 C4 Fe1 69.56(12) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.9 . . ?
C9 C6 C1 127.54(19) . . ?
C9 C6 S1 110.53(15) . . ?
C1 C6 S1 121.80(15) . . ?
C7 C8 C9 113.80(19) . . ?
C7 C8 H8 123.1 . . ?
C9 C8 H8 123.1 . . ?
C8 C7 C10 127.05(18) . . ?
C8 C7 S1 110.13(15) . . ?
C10 C7 S1 122.58(15) . . ?
C6 C9 C8 113.28(19) . . ?
C6 C9 H9 123.4 . . ?
C8 C9 H9 123.4 . . ?
C11 C10 C14 116.44(19) . . ?
C11 C10 C7 122.89(18) . . ?
C14 C10 C7 120.62(18) . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N1 C12 C11 123.9(2) . . ?
N1 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
N1 C13 C14 124.3(2) . . ?
N1 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C13 C14 C10 119.7(2) . . ?
C13 C14 H14 120.1 . . ?
C10 C14 H14 120.1 . . ?
C19 C15 C16 108.0(2) . . ?
C19 C15 Fe1 69.96(12) . . ?
C16 C15 Fe1 69.44(13) . . ?
C19 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Fe1 C15 H15 126.0 . . ?
C17 C16 C15 108.1(2) . . ?
C17 C16 Fe1 69.50(13) . . ?
C15 C16 Fe1 69.98(12) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Fe1 C16 H16 126.0 . . ?
C18 C17 C16 108.1(2) . . ?
C18 C17 Fe1 69.99(12) . . ?
C16 C17 Fe1 69.81(13) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Fe1 C17 H17 126.0 . . ?
C17 C18 C19 107.9(2) . . ?
C17 C18 Fe1 69.38(13) . . ?
C19 C18 Fe1 69.99(13) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
Fe1 C18 H18 126.0 . . ?
C15 C19 C18 108.0(2) . . ?
C15 C19 Fe1 69.61(13) . . ?
C18 C19 Fe1 69.40(13) . . ?
C15 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Fe1 C19 H19 126.0 . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_jty200615Fe1_1
_database_code_depnum_ccdc_archive 'CCDC 2110543'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H17 Fe N'
_chemical_formula_sum            'C23 H17 Fe N'
_chemical_formula_weight         363.23

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   10.696(4)
_cell_length_b                   7.473(2)
_cell_length_c                   21.224(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.182(13)
_cell_angle_gamma                90
_cell_volume                     1692.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    50731
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.401
_exptl_crystal_size_min          0.256
_exptl_absorpt_coefficient_mu    0.895
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.866
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            50731
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         31.949
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10207
_reflns_number_gt                8477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_max     0.925
_reflns_Friedel_fraction_full    0.999

_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+0.6621P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.129(16)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         10207
_refine_ls_number_parameters     452
_refine_ls_number_restraints     565
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_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 0.36290(4) 0.48708(4) 0.88412(2) 0.01271(10) Uani 1 1 d . . . . .
N1 N 0.6981(2) 0.3595(3) 0.32862(11) 0.0236(5) Uani 1 1 d . . . . .
C1 C 0.4883(3) 0.3397(4) 0.83655(13) 0.0167(6) Uani 1 1 d . . . . .
N2 N 0.0621(2) 0.3535(3) 0.69973(11) 0.0226(5) Uani 1 1 d . . . . .
Fe2 Fe 0.13321(4) 0.51889(4) 0.11763(2) 0.01430(11) Uani 1 1 d . . . . .
C2 C 0.3965(3) 0.2265(4) 0.86198(16) 0.0211(7) Uani 1 1 d . . . . .
H2 H 0.337279 0.145373 0.837061 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4033(3) 0.2499(5) 0.92876(15) 0.0246(7) Uani 1 1 d . . . . .
H3 H 0.350063 0.187767 0.958820 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4981(3) 0.3775(5) 0.94506(15) 0.0262(7) Uani 1 1 d . . . . .
H4 H 0.523136 0.421322 0.988688 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5507(3) 0.4346(5) 0.88863(14) 0.0218(7) Uani 1 1 d . . . . .
H5 H 0.618967 0.525067 0.885798 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5177(2) 0.3504(3) 0.77009(12) 0.0146(5) Uani 1 1 d . . . . .
C8 C 0.6487(3) 0.4565(4) 0.68869(13) 0.0196(6) Uani 1 1 d . . . . .
H8 H 0.717528 0.526477 0.677093 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6179(3) 0.4536(4) 0.75123(13) 0.0183(5) Uani 1 1 d . . . . .
H7 H 0.665770 0.522959 0.781788 0.022 Uiso 1 1 calc R U . . .
C9 C 0.5786(3) 0.3564(4) 0.64263(13) 0.0173(5) Uani 1 1 d . . . . .
C10 C 0.4789(3) 0.2539(4) 0.66108(15) 0.0193(6) Uani 1 1 d . . . . .
H10 H 0.430340 0.185962 0.630412 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4497(3) 0.2498(4) 0.72347(13) 0.0189(5) Uani 1 1 d . . . . .
H11 H 0.382100 0.177276 0.735006 0.023 Uiso 1 1 calc R U . . .
C12 C 0.6079(3) 0.3586(4) 0.57772(13) 0.0210(6) Uani 1 1 d . . . . .
C13 C 0.6292(3) 0.3579(4) 0.52324(13) 0.0213(6) Uani 1 1 d . . . . .
C14 C 0.6524(3) 0.3576(4) 0.45719(12) 0.0181(5) Uani 1 1 d . . . . .
C15 C 0.7586(3) 0.4405(4) 0.43621(13) 0.0210(6) Uani 1 1 d . . . . .
H15 H 0.817651 0.497400 0.465246 0.025 Uiso 1 1 calc R U . . .
C17 C 0.5970(3) 0.2809(4) 0.34983(15) 0.0247(7) Uani 1 1 d . . . . .
H17 H 0.540008 0.224065 0.319773 0.030 Uiso 1 1 calc R U . . .
C16 C 0.7763(3) 0.4381(4) 0.37236(14) 0.0214(6) Uani 1 1 d . . . . .
H16 H 0.848577 0.495951 0.358616 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5699(3) 0.2765(4) 0.41241(14) 0.0220(6) Uani 1 1 d . . . . .
H18 H 0.496177 0.219104 0.424597 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2869(3) 0.6864(4) 0.82619(15) 0.0216(7) Uani 1 1 d . . . . .
H19 H 0.312461 0.716586 0.783069 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1931(3) 0.5606(5) 0.84033(14) 0.0205(7) Uani 1 1 d . . . . .
H20 H 0.140991 0.487479 0.808906 0.025 Uiso 1 1 calc R U . . .
C21 C 0.1875(3) 0.5556(4) 0.90702(14) 0.0190(6) Uani 1 1 d . . . . .
H21 H 0.129931 0.479626 0.930741 0.023 Uiso 1 1 calc R U . . .
C22 C 0.2777(3) 0.6792(4) 0.93409(14) 0.0204(7) Uani 1 1 d . . . . .
H22 H 0.294713 0.705375 0.980127 0.024 Uiso 1 1 calc R U . . .
C23 C 0.3392(3) 0.7589(5) 0.88378(15) 0.0222(7) Uani 1 1 d . . . . .
H23 H 0.407639 0.850160 0.888385 0.027 Uiso 1 1 calc R U . . .
C101 C 0.2156(3) 0.3522(4) 0.18496(13) 0.0139(5) Uani 1 1 d . . . . .
C102 C 0.3087(3) 0.4595(4) 0.15729(14) 0.0166(6) Uani 1 1 d . . . . .
H102 H 0.367514 0.545180 0.180344 0.020 Uiso 1 1 calc R U . . .
C103 C 0.3019(3) 0.4236(5) 0.09119(14) 0.0197(7) Uani 1 1 d . . . . .
H103 H 0.354811 0.480723 0.059839 0.024 Uiso 1 1 calc R U . . .
C104 C 0.2057(3) 0.2970(4) 0.07713(14) 0.0200(6) Uani 1 1 d . . . . .
H104 H 0.179482 0.248115 0.034330 0.024 Uiso 1 1 calc R U . . .
C105 C 0.1518(3) 0.2526(4) 0.13451(14) 0.0174(6) Uani 1 1 d . . . . .
H105 H 0.081544 0.166259 0.138922 0.021 Uiso 1 1 calc R U . . .
C106 C 0.1901(2) 0.3518(3) 0.25228(12) 0.0142(5) Uani 1 1 d . . . . .
C107 C 0.0846(3) 0.2668(4) 0.27334(13) 0.0185(5) Uani 1 1 d . . . . .
H107 H 0.026824 0.209827 0.243690 0.022 Uiso 1 1 calc R U . . .
C108 C 0.0632(3) 0.2645(4) 0.33689(14) 0.0189(6) Uani 1 1 d . . . . .
H108 H -0.008813 0.204984 0.350253 0.023 Uiso 1 1 calc R U . . .
C109 C 0.1453(3) 0.3479(4) 0.38148(12) 0.0174(5) Uani 1 1 d . . . . .
C110 C 0.2520(3) 0.4327(4) 0.36108(13) 0.0197(6) Uani 1 1 d . . . . .
H110 H 0.309721 0.489248 0.390865 0.024 Uiso 1 1 calc R U . . .
C111 C 0.2733(3) 0.4340(4) 0.29743(12) 0.0175(5) Uani 1 1 d . . . . .
H111 H 0.345930 0.491971 0.284129 0.021 Uiso 1 1 calc R U . . .
C112 C 0.1214(3) 0.3507(4) 0.44734(13) 0.0212(6) Uani 1 1 d . . . . .
C113 C 0.1004(3) 0.3568(4) 0.50203(13) 0.0212(6) Uani 1 1 d . . . . .
C114 C 0.0843(3) 0.3595(4) 0.56857(12) 0.0176(5) Uani 1 1 d . . . . .
C115 C -0.0235(3) 0.2930(4) 0.59372(13) 0.0222(6) Uani 1 1 d . . . . .
H115 H -0.091555 0.249254 0.566836 0.027 Uiso 1 1 calc R U . . .
C116 C -0.0289(3) 0.2923(5) 0.65884(15) 0.0234(7) Uani 1 1 d . . . . .
H116 H -0.102114 0.245144 0.675466 0.028 Uiso 1 1 calc R U . . .
C117 C 0.1633(3) 0.4204(4) 0.67507(13) 0.0218(6) Uani 1 1 d . . . . .
H117 H 0.228515 0.466628 0.703234 0.026 Uiso 1 1 calc R U . . .
C118 C 0.1792(3) 0.4267(4) 0.61080(13) 0.0204(6) Uani 1 1 d . . . . .
H118 H 0.253354 0.475822 0.595763 0.024 Uiso 1 1 calc R U . . .
C119 C 0.0806(4) 0.7632(5) 0.14875(19) 0.0390(10) Uani 1 1 d . . . . .
H119 H 0.125229 0.832416 0.183898 0.047 Uiso 1 1 calc R U . . .
C120 C 0.1047(4) 0.7743(6) 0.0856(2) 0.0418(10) Uani 1 1 d . . . . .
H120 H 0.168913 0.852827 0.067668 0.050 Uiso 1 1 calc R U . . .
C121 C 0.0244(4) 0.6561(7) 0.05137(16) 0.0416(11) Uani 1 1 d . . . . .
H121 H 0.019632 0.636166 0.004669 0.050 Uiso 1 1 calc R U . . .
C122 C -0.0516(3) 0.5725(5) 0.0954(2) 0.0387(10) Uani 1 1 d . . . . .
H122 H -0.119562 0.482841 0.085500 0.046 Uiso 1 1 calc R U . . .
C123 C -0.0139(4) 0.6423(6) 0.15548(17) 0.0339(9) Uani 1 1 d . . . . .
H123 H -0.049936 0.609446 0.196081 0.041 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 C21 2.038(3) . ?
Fe1 C22 2.039(3) . ?
Fe1 C4 2.040(3) . ?
Fe1 C5 2.042(3) . ?
Fe1 C3 2.042(3) . ?
Fe1 C2 2.041(3) . ?
Fe1 C23 2.047(3) . ?
Fe1 C20 2.053(3) . ?
Fe1 C1 2.056(3) . ?
Fe1 C19 2.061(3) . ?
N1 C17 1.337(4) . ?
N1 C16 1.339(4) . ?
C1 C2 1.431(4) . ?
C1 C5 1.436(4) . ?
C1 C6 1.469(4) . ?
N2 C117 1.333(4) . ?
N2 C116 1.337(4) . ?
Fe2 C119 2.035(4) . ?
Fe2 C105 2.029(3) . ?
Fe2 C121 2.036(4) . ?
Fe2 C123 2.039(3) . ?
Fe2 C122 2.038(3) . ?
Fe2 C120 2.041(4) . ?
Fe2 C101 2.046(3) . ?
Fe2 C104 2.046(3) . ?
Fe2 C102 2.049(3) . ?
Fe2 C103 2.056(3) . ?
C2 C3 1.425(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.417(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.425(5) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C11 1.403(4) . ?
C6 C7 1.403(4) . ?
C8 C7 1.391(4) . ?
C8 C9 1.403(4) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.392(4) . ?
C9 C12 1.435(4) . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.195(4) . ?
C13 C14 1.441(4) . ?
C14 C18 1.388(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.380(4) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C19 C23 1.415(4) . ?
C19 C20 1.422(5) . ?
C19 H19 1.0000 . ?
C20 C21 1.422(4) . ?
C20 H20 1.0000 . ?
C21 C22 1.426(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.425(4) . ?
C22 H22 1.0000 . ?
C23 H23 1.0000 . ?
C101 C105 1.435(4) . ?
C101 C102 1.437(4) . ?
C101 C106 1.474(4) . ?
C102 C103 1.425(4) . ?
C102 H102 1.0000 . ?
C103 C104 1.414(5) . ?
C103 H103 1.0000 . ?
C104 C105 1.424(4) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C106 C107 1.397(4) . ?
C106 C111 1.401(4) . ?
C107 C108 1.385(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.391(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.401(4) . ?
C109 C112 1.439(4) . ?
C110 C111 1.386(4) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C113 1.199(4) . ?
C113 C114 1.435(4) . ?
C114 C115 1.397(4) . ?
C114 C118 1.397(4) . ?
C115 C116 1.388(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C118 1.388(4) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C123 1.371(6) . ?
C119 C120 1.385(6) . ?
C119 H119 1.0000 . ?
C120 C121 1.398(6) . ?
C120 H120 1.0000 . ?
C121 C122 1.427(6) . ?
C121 H121 1.0000 . ?
C122 C123 1.408(5) . ?
C122 H122 1.0000 . ?
C123 H123 1.0000 . ?

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
C21 Fe1 C22 40.95(13) . . ?
C21 Fe1 C4 124.91(13) . . ?
C22 Fe1 C4 106.02(13) . . ?
C21 Fe1 C5 163.10(12) . . ?
C22 Fe1 C5 125.88(13) . . ?
C4 Fe1 C5 40.86(13) . . ?
C21 Fe1 C3 105.98(13) . . ?
C22 Fe1 C3 117.24(13) . . ?
C4 Fe1 C3 40.62(15) . . ?
C5 Fe1 C3 68.73(14) . . ?
C21 Fe1 C2 118.39(13) . . ?
C22 Fe1 C2 152.18(13) . . ?
C4 Fe1 C2 68.56(14) . . ?
C5 Fe1 C2 68.81(14) . . ?
C3 Fe1 C2 40.85(13) . . ?
C21 Fe1 C23 68.61(13) . . ?
C22 Fe1 C23 40.81(12) . . ?
C4 Fe1 C23 118.85(15) . . ?
C5 Fe1 C23 108.17(15) . . ?
C3 Fe1 C23 152.30(14) . . ?
C2 Fe1 C23 165.85(13) . . ?
C21 Fe1 C20 40.67(12) . . ?
C22 Fe1 C20 68.48(13) . . ?
C4 Fe1 C20 163.12(14) . . ?
C5 Fe1 C20 155.09(12) . . ?
C3 Fe1 C20 126.35(15) . . ?
C2 Fe1 C20 108.40(14) . . ?
C23 Fe1 C20 68.15(14) . . ?
C21 Fe1 C1 153.73(13) . . ?
C22 Fe1 C1 164.72(13) . . ?
C4 Fe1 C1 68.81(12) . . ?
C5 Fe1 C1 41.02(12) . . ?
C3 Fe1 C1 68.85(12) . . ?
C2 Fe1 C1 40.89(12) . . ?
C23 Fe1 C1 127.93(13) . . ?
C20 Fe1 C1 120.53(12) . . ?
C21 Fe1 C19 68.30(13) . . ?
C22 Fe1 C19 68.25(13) . . ?
C4 Fe1 C19 154.04(15) . . ?
C5 Fe1 C19 120.72(13) . . ?
C3 Fe1 C19 164.94(15) . . ?
C2 Fe1 C19 128.36(14) . . ?
C23 Fe1 C19 40.29(13) . . ?
C20 Fe1 C19 40.45(13) . . ?
C1 Fe1 C19 109.71(13) . . ?
C17 N1 C16 116.0(3) . . ?
C2 C1 C5 107.1(3) . . ?
C2 C1 C6 126.5(3) . . ?
C5 C1 C6 126.3(3) . . ?
C2 C1 Fe1 68.98(18) . . ?
C5 C1 Fe1 68.94(17) . . ?
C6 C1 Fe1 129.4(2) . . ?
C117 N2 C116 116.6(3) . . ?
C119 Fe2 C105 148.06(15) . . ?
C119 Fe2 C121 67.33(16) . . ?
C105 Fe2 C121 131.27(17) . . ?
C119 Fe2 C123 39.33(17) . . ?
C105 Fe2 C123 116.29(15) . . ?
C121 Fe2 C123 68.00(14) . . ?
C119 Fe2 C122 67.18(16) . . ?
C105 Fe2 C122 108.34(15) . . ?
C121 Fe2 C122 41.00(17) . . ?
C123 Fe2 C122 40.43(16) . . ?
C119 Fe2 C120 39.72(17) . . ?
C105 Fe2 C120 170.41(16) . . ?
C121 Fe2 C120 40.11(18) . . ?
C123 Fe2 C120 66.86(16) . . ?
C122 Fe2 C120 67.69(16) . . ?
C119 Fe2 C101 115.77(14) . . ?
C105 Fe2 C101 41.24(12) . . ?
C121 Fe2 C101 169.88(17) . . ?
C123 Fe2 C101 107.80(13) . . ?
C122 Fe2 C101 129.96(15) . . ?
C120 Fe2 C101 147.97(16) . . ?
C119 Fe2 C104 170.30(16) . . ?
C105 Fe2 C104 40.89(12) . . ?
C121 Fe2 C104 109.46(14) . . ?
C123 Fe2 C104 149.23(16) . . ?
C122 Fe2 C104 116.94(14) . . ?
C120 Fe2 C104 132.07(15) . . ?
C101 Fe2 C104 69.08(12) . . ?
C119 Fe2 C102 109.12(14) . . ?
C105 Fe2 C102 68.90(13) . . ?
C121 Fe2 C102 148.57(16) . . ?
C123 Fe2 C102 130.26(14) . . ?
C122 Fe2 C102 168.96(15) . . ?
C120 Fe2 C102 116.70(15) . . ?
C101 Fe2 C102 41.08(11) . . ?
C104 Fe2 C102 68.49(13) . . ?
C119 Fe2 C103 131.95(16) . . ?
C105 Fe2 C103 68.38(13) . . ?
C121 Fe2 C103 117.07(14) . . ?
C123 Fe2 C103 169.22(16) . . ?
C122 Fe2 C103 149.41(15) . . ?
C120 Fe2 C103 110.25(15) . . ?
C101 Fe2 C103 68.76(12) . . ?
C104 Fe2 C103 40.31(13) . . ?
C102 Fe2 C103 40.63(12) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 Fe1 69.6(2) . . ?
C1 C2 Fe1 70.13(18) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 125.8 . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 Fe1 69.6(2) . . ?
C2 C3 Fe1 69.57(19) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 Fe1 69.74(18) . . ?
C5 C4 Fe1 69.63(18) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 Fe1 69.51(18) . . ?
C1 C5 Fe1 70.04(17) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C11 C6 C7 117.4(2) . . ?
C11 C6 C1 120.8(3) . . ?
C7 C6 C1 121.7(2) . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 C12 120.1(3) . . ?
C8 C9 C12 121.3(3) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C6 121.5(3) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C13 C12 C9 178.2(3) . . ?
C12 C13 C14 178.9(3) . . ?
C18 C14 C15 117.8(3) . . ?
C18 C14 C13 121.4(3) . . ?
C15 C14 C13 120.8(3) . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
N1 C17 C18 124.5(3) . . ?
N1 C17 H17 117.8 . . ?
C18 C17 H17 117.8 . . ?
N1 C16 C15 124.2(3) . . ?
N1 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
C17 C18 C14 118.7(3) . . ?
C17 C18 H18 120.6 . . ?
C14 C18 H18 120.6 . . ?
C23 C19 C20 108.2(3) . . ?
C23 C19 Fe1 69.36(19) . . ?
C20 C19 Fe1 69.50(18) . . ?
C23 C19 H19 125.9 . . ?
C20 C19 H19 125.9 . . ?
Fe1 C19 H19 125.9 . . ?
C21 C20 C19 108.0(3) . . ?
C21 C20 Fe1 69.08(17) . . ?
C19 C20 Fe1 70.05(18) . . ?
C21 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
Fe1 C20 H20 126.0 . . ?
C20 C21 C22 107.9(3) . . ?
C20 C21 Fe1 70.25(17) . . ?
C22 C21 Fe1 69.57(17) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Fe1 C21 H21 126.0 . . ?
C23 C22 C21 107.7(3) . . ?
C23 C22 Fe1 69.92(18) . . ?
C21 C22 Fe1 69.48(18) . . ?
C23 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
Fe1 C22 H22 126.1 . . ?
C19 C23 C22 108.2(3) . . ?
C19 C23 Fe1 70.36(19) . . ?
C22 C23 Fe1 69.28(19) . . ?
C19 C23 H23 125.9 . . ?
C22 C23 H23 125.9 . . ?
Fe1 C23 H23 125.9 . . ?
C105 C101 C102 106.9(2) . . ?
C105 C101 C106 127.6(3) . . ?
C102 C101 C106 125.4(3) . . ?
C105 C101 Fe2 68.76(17) . . ?
C102 C101 Fe2 69.57(17) . . ?
C106 C101 Fe2 125.3(2) . . ?
C103 C102 C101 108.1(3) . . ?
C103 C102 Fe2 69.96(17) . . ?
C101 C102 Fe2 69.35(16) . . ?
C103 C102 H102 126.0 . . ?
C101 C102 H102 126.0 . . ?
Fe2 C102 H102 126.0 . . ?
C104 C103 C102 108.5(3) . . ?
C104 C103 Fe2 69.48(17) . . ?
C102 C103 Fe2 69.41(17) . . ?
C104 C103 H103 125.7 . . ?
C102 C103 H103 125.7 . . ?
Fe2 C103 H103 125.7 . . ?
C103 C104 C105 108.0(3) . . ?
C103 C104 Fe2 70.20(18) . . ?
C105 C104 Fe2 68.91(17) . . ?
C103 C104 H104 126.0 . . ?
C105 C104 H104 126.0 . . ?
Fe2 C104 H104 126.0 . . ?
C104 C105 C101 108.5(3) . . ?
C104 C105 Fe2 70.20(18) . . ?
C101 C105 Fe2 69.99(18) . . ?
C104 C105 H105 125.8 . . ?
C101 C105 H105 125.8 . . ?
Fe2 C105 H105 125.8 . . ?
C107 C106 C111 117.9(2) . . ?
C107 C106 C101 121.5(2) . . ?
C111 C106 C101 120.6(2) . . ?
C108 C107 C106 120.8(3) . . ?
C108 C107 H107 119.6 . . ?
C106 C107 H107 119.6 . . ?
C107 C108 C109 121.0(3) . . ?
C107 C108 H108 119.5 . . ?
C109 C108 H108 119.5 . . ?
C108 C109 C110 118.7(2) . . ?
C108 C109 C112 121.3(3) . . ?
C110 C109 C112 120.0(3) . . ?
C111 C110 C109 120.0(3) . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C111 C106 121.5(3) . . ?
C110 C111 H111 119.3 . . ?
C106 C111 H111 119.3 . . ?
C113 C112 C109 178.5(3) . . ?
C112 C113 C114 175.8(3) . . ?
C115 C114 C118 117.6(3) . . ?
C115 C114 C113 122.2(3) . . ?
C118 C114 C113 120.2(3) . . ?
C116 C115 C114 118.5(3) . . ?
C116 C115 H115 120.7 . . ?
C114 C115 H115 120.7 . . ?
N2 C116 C115 124.3(3) . . ?
N2 C116 H116 117.8 . . ?
C115 C116 H116 117.8 . . ?
N2 C117 C118 124.0(3) . . ?
N2 C117 H117 118.0 . . ?
C118 C117 H117 118.0 . . ?
C117 C118 C114 118.9(3) . . ?
C117 C118 H118 120.6 . . ?
C114 C118 H118 120.6 . . ?
C123 C119 C120 109.3(4) . . ?
C123 C119 Fe2 70.5(2) . . ?
C120 C119 Fe2 70.4(2) . . ?
C123 C119 H119 125.3 . . ?
C120 C119 H119 125.3 . . ?
Fe2 C119 H119 125.3 . . ?
C119 C120 C121 108.3(4) . . ?
C119 C120 Fe2 69.9(2) . . ?
C121 C120 Fe2 69.7(2) . . ?
C119 C120 H120 125.8 . . ?
C121 C120 H120 125.8 . . ?
Fe2 C120 H120 125.8 . . ?
C120 C121 C122 107.0(3) . . ?
C120 C121 Fe2 70.1(2) . . ?
C122 C121 Fe2 69.6(2) . . ?
C120 C121 H121 126.5 . . ?
C122 C121 H121 126.5 . . ?
Fe2 C121 H121 126.5 . . ?
C123 C122 C121 107.0(4) . . ?
C123 C122 Fe2 69.8(2) . . ?
C121 C122 Fe2 69.4(2) . . ?
C123 C122 H122 126.5 . . ?
C121 C122 H122 126.5 . . ?
Fe2 C122 H122 126.5 . . ?
C119 C123 C122 108.3(3) . . ?
C119 C123 Fe2 70.2(2) . . ?
C122 C123 Fe2 69.76(19) . . ?
C119 C123 H123 125.8 . . ?
C122 C123 H123 125.8 . . ?
Fe2 C123 H123 125.8 . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.079

