# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_vv52
_database_code_depnum_ccdc_archive 'CCDC 2389173'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H13 Fe N O2 S'
_chemical_formula_sum            'C11 H13 Fe N O2 S'
_chemical_formula_weight         279.13

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7051(5)
_cell_length_b                   7.6440(2)
_cell_length_c                   10.7512(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.1750(10)
_cell_angle_gamma                90
_cell_volume                     1114.87(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.522
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            16058
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.003
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2524
_reflns_number_gt                2462
_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 vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0210P)²+0.8551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2524
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0498
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Fe Fe 0.17359(2) 0.47810(2) 0.67666(2) 0.01076(6) Uani 1 1 d . . . . .
S S 0.43608(2) 0.83932(4) 0.65598(3) 0.01177(8) Uani 1 1 d . . . . .
O1 O 0.51564(7) 0.87607(13) 0.75545(9) 0.0192(2) Uani 1 1 d . . . . .
O2 O 0.37594(7) 0.98177(12) 0.60321(10) 0.0203(2) Uani 1 1 d . . . . .
N N 0.36419(7) 0.69844(14) 0.71337(9) 0.0124(2) Uani 1 1 d . . . . .
H1N H 0.3962 0.6104 0.7402 0.022(4) Uiso 1 1 d R . . . .
C1 C 0.27236(9) 0.65825(16) 0.63667(11) 0.0124(2) Uani 1 1 d . . . . .
C2 C 0.25620(9) 0.53198(17) 0.53781(12) 0.0147(2) Uani 1 1 d . . . . .
H2 H 0.3046 0.4585 0.5099 0.018 Uiso 1 1 calc R U . . .
C3 C 0.15386(10) 0.53699(18) 0.48891(12) 0.0166(3) Uani 1 1 d . . . . .
H3 H 0.1218 0.4664 0.4227 0.020 Uiso 1 1 calc R U . . .
C4 C 0.10801(9) 0.66642(17) 0.55679(12) 0.0168(3) Uani 1 1 d . . . . .
H4 H 0.0401 0.6969 0.5433 0.020 Uiso 1 1 calc R U . . .
C5 C 0.18138(9) 0.74230(16) 0.64832(12) 0.0147(2) Uani 1 1 d . . . . .
H5 H 0.1714 0.8321 0.7063 0.018 Uiso 1 1 calc R U . . .
C6 C 0.22607(11) 0.3721(2) 0.84777(13) 0.0245(3) Uani 1 1 d . . . . .
H6 H 0.2829 0.4092 0.9025 0.029 Uiso 1 1 calc R U . . .
C7 C 0.22356(11) 0.24404(19) 0.75201(14) 0.0239(3) Uani 1 1 d . . . . .
H7 H 0.2784 0.1802 0.7310 0.029 Uiso 1 1 calc R U . . .
C8 C 0.12462(12) 0.22822(19) 0.69317(13) 0.0250(3) Uani 1 1 d . . . . .
H8 H 0.1016 0.1515 0.6258 0.030 Uiso 1 1 calc R U . . .
C9 C 0.06617(10) 0.3462(2) 0.75196(14) 0.0261(3) Uani 1 1 d . . . . .
H9 H -0.0029 0.3627 0.7310 0.031 Uiso 1 1 calc R U . . .
C10 C 0.12856(12) 0.4352(2) 0.84735(13) 0.0263(3) Uani 1 1 d . . . . .
H10 H 0.1087 0.5221 0.9017 0.032 Uiso 1 1 calc R U . . .
C11 C 0.48633(10) 0.73283(18) 0.53488(13) 0.0204(3) Uani 1 1 d . . . . .
H11A H 0.4332 0.7004 0.4679 0.031 Uiso 1 1 calc R U . . .
H11B H 0.5213 0.6272 0.5682 0.031 Uiso 1 1 calc R U . . .
H11C H 0.5325 0.8115 0.5010 0.031 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
Fe C1 2.0197(12) . ?
Fe C2 2.0398(13) . ?
Fe C8 2.0406(14) . ?
Fe C7 2.0417(14) . ?
Fe C10 2.0440(14) . ?
Fe C9 2.0441(14) . ?
Fe C6 2.0448(13) . ?
Fe C5 2.0474(13) . ?
Fe C3 2.0482(13) . ?
Fe C4 2.0522(12) . ?
S O2 1.4332(10) . ?
S O1 1.4422(9) . ?
S N 1.6383(10) . ?
S C11 1.7570(13) . ?
N C1 1.4363(15) . ?
N H1N 0.8328 . ?
C1 C5 1.4240(17) . ?
C1 C2 1.4295(17) . ?
C2 C3 1.4267(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.4271(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.4264(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.418(2) . ?
C6 C10 1.420(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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 Fe C2 41.23(5) . . ?
C1 Fe C8 153.56(6) . . ?
C2 Fe C8 118.44(6) . . ?
C1 Fe C7 119.00(5) . . ?
C2 Fe C7 106.11(6) . . ?
C8 Fe C7 40.64(6) . . ?
C1 Fe C10 126.70(6) . . ?
C2 Fe C10 163.60(6) . . ?
C8 Fe C10 68.09(6) . . ?
C7 Fe C10 68.30(6) . . ?
C1 Fe C9 164.34(6) . . ?
C2 Fe C9 153.56(6) . . ?
C8 Fe C9 40.50(6) . . ?
C7 Fe C9 68.31(6) . . ?
C10 Fe C9 40.44(6) . . ?
C1 Fe C6 107.51(5) . . ?
C2 Fe C6 125.28(6) . . ?
C8 Fe C6 68.22(6) . . ?
C7 Fe C6 40.60(6) . . ?
C10 Fe C6 40.65(6) . . ?
C9 Fe C6 68.24(6) . . ?
C1 Fe C5 40.98(5) . . ?
C2 Fe C5 69.26(5) . . ?
C8 Fe C5 163.94(6) . . ?
C7 Fe C5 154.39(6) . . ?
C10 Fe C5 108.70(6) . . ?
C9 Fe C5 126.96(6) . . ?
C6 Fe C5 120.36(6) . . ?
C1 Fe C3 68.83(5) . . ?
C2 Fe C3 40.85(5) . . ?
C8 Fe C3 107.00(6) . . ?
C7 Fe C3 124.99(6) . . ?
C10 Fe C3 154.91(6) . . ?
C9 Fe C3 119.81(6) . . ?
C6 Fe C3 162.54(6) . . ?
C5 Fe C3 68.83(5) . . ?
C1 Fe C4 68.59(5) . . ?
C2 Fe C4 68.77(5) . . ?
C8 Fe C4 126.23(6) . . ?
C7 Fe C4 162.96(6) . . ?
C10 Fe C4 121.01(6) . . ?
C9 Fe C4 108.60(5) . . ?
C6 Fe C4 155.43(6) . . ?
C5 Fe C4 40.72(5) . . ?
C3 Fe C4 40.73(5) . . ?
O2 S O1 118.50(6) . . ?
O2 S N 107.80(6) . . ?
O1 S N 106.29(5) . . ?
O2 S C11 108.82(7) . . ?
O1 S C11 107.76(6) . . ?
N S C11 107.14(6) . . ?
C1 N S 116.69(8) . . ?
C1 N H1N 113.7 . . ?
S N H1N 110.3 . . ?
C5 C1 C2 108.97(11) . . ?
C5 C1 N 124.04(11) . . ?
C2 C1 N 127.00(11) . . ?
C5 C1 Fe 70.55(7) . . ?
C2 C1 Fe 70.14(7) . . ?
N C1 Fe 125.64(8) . . ?
C3 C2 C1 107.22(11) . . ?
C3 C2 Fe 69.89(7) . . ?
C1 C2 Fe 68.63(7) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe C2 H2 126.7 . . ?
C2 C3 C4 108.15(11) . . ?
C2 C3 Fe 69.26(7) . . ?
C4 C3 Fe 69.79(7) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe C3 H3 126.6 . . ?
C5 C4 C3 108.43(11) . . ?
C5 C4 Fe 69.46(7) . . ?
C3 C4 Fe 69.48(7) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 126.9 . . ?
C1 C5 C4 107.22(11) . . ?
C1 C5 Fe 68.46(7) . . ?
C4 C5 Fe 69.82(7) . . ?
C1 C5 H5 126.4 . . ?
C4 C5 H5 126.4 . . ?
Fe C5 H5 126.9 . . ?
C7 C6 C10 107.85(13) . . ?
C7 C6 Fe 69.58(8) . . ?
C10 C6 Fe 69.65(8) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe C6 H6 126.3 . . ?
C6 C7 C8 107.81(13) . . ?
C6 C7 Fe 69.82(8) . . ?
C8 C7 Fe 69.64(8) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe C7 H7 126.0 . . ?
C9 C8 C7 108.23(13) . . ?
C9 C8 Fe 69.88(8) . . ?
C7 C8 Fe 69.72(8) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.1 . . ?
C10 C9 C8 107.99(13) . . ?
C10 C9 Fe 69.78(8) . . ?
C8 C9 Fe 69.62(8) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe C9 H9 126.2 . . ?
C9 C10 C6 108.11(13) . . ?
C9 C10 Fe 69.78(8) . . ?
C6 C10 Fe 69.71(8) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.1 . . ?
S C11 H11A 109.5 . . ?
S C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.050


####################################################################### 
# 
# 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_vv139
_database_code_depnum_ccdc_archive 'CCDC 2389177'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H19 Fe N O2 S'
_chemical_formula_sum            'C22 H19 Fe N O2 S'
_chemical_formula_weight         417.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.3913(8)
_cell_length_b                   14.5589(12)
_cell_length_c                   16.3593(17)
_cell_angle_alpha                67.187(7)
_cell_angle_beta                 88.963(7)
_cell_angle_gamma                73.568(7)
_cell_volume                     1757.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    411
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      60.59

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    8.135
_shelx_estimated_absorpt_T_min   0.442
_shelx_estimated_absorpt_T_max   0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            14868
_diffrn_reflns_av_unetI/netI     0.1689
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.946
_diffrn_reflns_theta_max         66.638
_diffrn_reflns_theta_full        66.638
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             5971
_reflns_number_gt                2946
_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 vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0851P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5971
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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 0.40198(14) 0.87007(9) 0.93483(8) 0.0291(3) Uani 1 1 d . . . . .
S1 S 0.9333(2) 0.69630(16) 0.91499(13) 0.0329(5) Uani 1 1 d . . . . .
O1 O 0.9601(6) 0.7966(4) 0.8799(4) 0.0421(15) Uani 1 1 d . . . . .
O2 O 1.0333(6) 0.6148(4) 0.9942(4) 0.0427(15) Uani 1 1 d . . . . .
C1 C 0.3670(9) 0.9163(6) 0.8010(5) 0.035(2) Uani 1 1 d . . . . .
H1 H 0.261614 0.941865 0.766894 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4518(10) 0.9776(6) 0.8217(5) 0.035(2) Uani 1 1 d . . . . .
H2 H 0.413295 1.051304 0.802856 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6026(9) 0.9108(6) 0.8749(5) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.683348 0.931322 0.897932 0.040 Uiso 1 1 calc R U . . .
C3A C 0.6114(9) 0.8088(6) 0.8874(5) 0.0301(19) Uani 1 1 d . . . . .
N4 N 0.7390(7) 0.7135(4) 0.9380(4) 0.0295(15) Uani 1 1 d . . . . .
C5 C 0.6744(9) 0.6230(6) 0.9695(5) 0.0278(18) Uani 1 1 d . . . . .
H5A H 0.604056 0.625966 1.018246 0.033 Uiso 1 1 calc R U . . .
H5B H 0.769407 0.558179 0.994205 0.033 Uiso 1 1 calc R U . . .
C5A C 0.5718(9) 0.6190(6) 0.8959(5) 0.0283(18) Uani 1 1 d . . . . .
C6 C 0.5910(9) 0.5231(6) 0.8897(5) 0.0317(19) Uani 1 1 d . . . . .
H6 H 0.668186 0.461545 0.931391 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5010(9) 0.5171(6) 0.8250(5) 0.0326(19) Uani 1 1 d . . . . .
H7 H 0.516766 0.451540 0.821471 0.039 Uiso 1 1 calc R U . . .
C7A C 0.3842(9) 0.6071(6) 0.7631(5) 0.0309(19) Uani 1 1 d . . . . .
C8 C 0.2888(10) 0.5997(6) 0.6958(5) 0.036(2) Uani 1 1 d . . . . .
H8 H 0.307188 0.534301 0.691550 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1719(10) 0.6854(7) 0.6379(5) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.106429 0.679464 0.594509 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1478(10) 0.7826(6) 0.6422(5) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.066619 0.842505 0.601113 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2402(10) 0.7918(6) 0.7048(5) 0.035(2) Uani 1 1 d . . . . .
H11 H 0.222928 0.858605 0.705985 0.042 Uiso 1 1 calc R U . . .
C11A C 0.3608(9) 0.7045(6) 0.7681(5) 0.0309(19) Uani 1 1 d . . . . .
C11B C 0.4613(9) 0.7115(6) 0.8364(5) 0.0290(18) Uani 1 1 d . . . . .
C11C C 0.4665(9) 0.8109(6) 0.8397(5) 0.0285(18) Uani 1 1 d . . . . .
C12 C 0.1723(9) 0.8857(6) 0.9804(5) 0.0313(19) Uani 1 1 d . . . . .
H12 H 0.069279 0.907437 0.945078 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2501(9) 0.9526(6) 0.9982(5) 0.0311(19) Uani 1 1 d . . . . .
H13 H 0.207682 1.026332 0.978033 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4019(9) 0.8880(6) 1.0514(5) 0.0317(19) Uani 1 1 d . . . . .
H14 H 0.480862 0.911622 1.072425 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4179(9) 0.7826(6) 1.0686(5) 0.033(2) Uani 1 1 d . . . . .
H15 H 0.507432 0.723165 1.103231 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2742(9) 0.7830(6) 1.0240(5) 0.0323(19) Uani 1 1 d . . . . .
H16 H 0.250987 0.722900 1.023899 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9548(9) 0.6449(6) 0.8330(5) 0.038(2) Uani 1 1 d . . . . .
H17A H 0.883565 0.696263 0.778505 0.056 Uiso 1 1 calc R U . . .
H17B H 0.921192 0.580952 0.854578 0.056 Uiso 1 1 calc R U . . .
H17C H 1.071565 0.628752 0.820125 0.056 Uiso 1 1 calc R U . . .
Fe2 Fe -0.19329(16) 0.21446(11) 0.66340(9) 0.0430(4) Uani 1 1 d . . . . .
S2 S 0.1301(3) 0.30013(17) 0.79803(14) 0.0439(6) Uani 1 1 d . . . . .
O21 O 0.1763(7) 0.2058(4) 0.8759(4) 0.0510(16) Uani 1 1 d . . . . .
O22 O 0.2341(7) 0.3688(4) 0.7782(4) 0.0526(17) Uani 1 1 d . . . . .
C21 C -0.0238(10) 0.0817(6) 0.6659(5) 0.040(2) Uani 1 1 d . . . . .
H21 H -0.037640 0.046844 0.629249 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0822(10) 0.0637(7) 0.7504(5) 0.040(2) Uani 1 1 d . . . . .
H22 H -0.139527 0.014439 0.780797 0.048 Uiso 1 1 calc R U . . .
C23 C -0.0384(10) 0.1341(6) 0.7821(5) 0.040(2) Uani 1 1 d . . . . .
H23 H -0.061779 0.139510 0.837424 0.048 Uiso 1 1 calc R U . . .
C23A C 0.0462(10) 0.1941(7) 0.7157(6) 0.043(2) Uani 1 1 d . . . . .
N24 N 0.1214(8) 0.2708(5) 0.7137(5) 0.0422(18) Uani 1 1 d . . . . .
C25 C 0.1057(10) 0.3518(6) 0.6221(5) 0.045(2) Uani 1 1 d . . . . .
H25A H 0.172723 0.398082 0.621610 0.054 Uiso 1 1 calc R U . . .
H25B H -0.012498 0.395011 0.604224 0.054 Uiso 1 1 calc R U . . .
C25A C 0.1651(9) 0.3034(7) 0.5546(5) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.2342(9) 0.3603(7) 0.4787(5) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.244252 0.426335 0.471350 0.052 Uiso 1 1 calc R U . . .
C27A C 0.2791(9) 0.2197(7) 0.4293(5) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.2858(10) 0.3214(7) 0.4172(6) 0.048(2) Uani 1 1 d . . . . .
H27 H 0.326891 0.361637 0.365214 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3416(10) 0.1745(8) 0.3685(6) 0.051(3) Uani 1 1 d . . . . .
H28 H 0.383229 0.213821 0.316298 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3432(10) 0.0754(8) 0.3832(6) 0.053(3) Uani 1 1 d . . . . .
H29 H 0.382579 0.047004 0.340616 0.063 Uiso 1 1 calc R U . . .
C30 C 0.2871(10) 0.0158(7) 0.4607(6) 0.046(2) Uani 1 1 d . . . . .
H30 H 0.292837 -0.054317 0.472378 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2236(10) 0.0583(6) 0.5202(5) 0.040(2) Uani 1 1 d . . . . .
H31 H 0.184493 0.017018 0.572475 0.048 Uiso 1 1 calc R U . . .
C31A C 0.2146(9) 0.1614(7) 0.5062(5) 0.035(2) Uani 1 1 d . . . . .
C31B C 0.1467(10) 0.2085(7) 0.5654(5) 0.039(2) Uani 1 1 d . . . . .
C31C C 0.0584(9) 0.1595(6) 0.6436(5) 0.034(2) Uani 1 1 d . . . . .
C32 C -0.3662(10) 0.2625(7) 0.5585(6) 0.052(3) Uani 1 1 d . . . . .
H32 H -0.354320 0.237690 0.512283 0.063 Uiso 1 1 calc R U . . .
C33 C -0.4338(10) 0.2202(8) 0.6398(6) 0.058(3) Uani 1 1 d . . . . .
H33 H -0.477385 0.162550 0.658124 0.070 Uiso 1 1 calc R U . . .
C34 C -0.4237(11) 0.2806(9) 0.6880(7) 0.069(3) Uani 1 1 d . . . . .
H34 H -0.459723 0.268881 0.745544 0.083 Uiso 1 1 calc R U . . .
C35 C -0.3525(12) 0.3614(8) 0.6393(6) 0.061(3) Uani 1 1 d . . . . .
H35 H -0.332814 0.411756 0.657960 0.073 Uiso 1 1 calc R U . . .
C36 C -0.3175(10) 0.3519(7) 0.5586(6) 0.050(2) Uani 1 1 d . . . . .
H36 H -0.270275 0.395687 0.511866 0.060 Uiso 1 1 calc R U . . .
C37 C -0.0738(10) 0.3747(7) 0.8044(6) 0.054(3) Uani 1 1 d . . . . .
H37A H -0.152070 0.334707 0.808607 0.081 Uiso 1 1 calc R U . . .
H37B H -0.108012 0.439940 0.750927 0.081 Uiso 1 1 calc R U . . .
H37C H -0.073830 0.390806 0.857345 0.081 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 C3A 2.021(7) . ?
Fe1 C14 2.024(8) . ?
Fe1 C1 2.026(7) . ?
Fe1 C2 2.036(7) . ?
Fe1 C12 2.038(7) . ?
Fe1 C16 2.040(7) . ?
Fe1 C15 2.045(7) . ?
Fe1 C13 2.048(7) . ?
Fe1 C3 2.050(7) . ?
Fe1 C11C 2.050(7) . ?
S1 O1 1.429(5) . ?
S1 O2 1.441(5) . ?
S1 N4 1.638(6) . ?
S1 C17 1.757(8) . ?
C1 C11C 1.412(10) . ?
C1 C2 1.421(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.412(10) . ?
C2 H2 0.9500 . ?
C3 C3A 1.397(10) . ?
C3 H3 0.9500 . ?
C3A N4 1.435(9) . ?
C3A C11C 1.444(10) . ?
N4 C5 1.471(8) . ?
C5 C5A 1.522(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5A C11B 1.389(10) . ?
C5A C6 1.403(10) . ?
C6 C7 1.354(10) . ?
C6 H6 0.9500 . ?
C7 C7A 1.409(10) . ?
C7 H7 0.9500 . ?
C7A C11A 1.410(10) . ?
C7A C8 1.427(10) . ?
C8 C9 1.356(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(10) . ?
C10 H10 0.9500 . ?
C11 C11A 1.415(10) . ?
C11 H11 0.9500 . ?
C11A C11B 1.463(10) . ?
C11B C11C 1.482(10) . ?
C12 C16 1.396(10) . ?
C12 C13 1.429(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Fe2 C34 2.011(9) . ?
Fe2 C32 2.030(9) . ?
Fe2 C33 2.034(8) . ?
Fe2 C21 2.036(8) . ?
Fe2 C22 2.045(8) . ?
Fe2 C36 2.062(9) . ?
Fe2 C35 2.065(10) . ?
Fe2 C23 2.074(8) . ?
Fe2 C23A 2.094(8) . ?
Fe2 C31C 2.104(7) . ?
S2 O21 1.421(5) . ?
S2 O22 1.448(5) . ?
S2 N24 1.604(7) . ?
S2 C37 1.774(8) . ?
C21 C22 1.410(10) . ?
C21 C31C 1.416(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.446(11) . ?
C22 H22 0.9500 . ?
C23 C23A 1.426(10) . ?
C23 H23 0.9500 . ?
C23A N24 1.420(10) . ?
C23A C31C 1.442(11) . ?
N24 C25 1.484(9) . ?
C25 C25A 1.533(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25A C31B 1.377(10) . ?
C25A C26 1.417(10) . ?
C26 C27 1.346(11) . ?
C26 H26 0.9500 . ?
C27A C28 1.411(11) . ?
C27A C31A 1.416(10) . ?
C27A C27 1.433(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.363(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(11) . ?
C30 H30 0.9500 . ?
C31 C31A 1.407(11) . ?
C31 H31 0.9500 . ?
C31A C31B 1.416(11) . ?
C31B C31C 1.501(10) . ?
C32 C33 1.416(11) . ?
C32 C36 1.470(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.408(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.425(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
C3A Fe1 C14 123.6(3) . . ?
C3A Fe1 C1 68.8(3) . . ?
C14 Fe1 C1 156.5(3) . . ?
C3A Fe1 C2 67.9(3) . . ?
C14 Fe1 C2 120.8(3) . . ?
C1 Fe1 C2 40.9(3) . . ?
C3A Fe1 C12 159.0(3) . . ?
C14 Fe1 C12 68.4(3) . . ?
C1 Fe1 C12 107.3(3) . . ?
C2 Fe1 C12 123.6(3) . . ?
C3A Fe1 C16 124.0(3) . . ?
C14 Fe1 C16 68.0(3) . . ?
C1 Fe1 C16 124.5(3) . . ?
C2 Fe1 C16 160.5(3) . . ?
C12 Fe1 C16 40.0(3) . . ?
C3A Fe1 C15 108.3(3) . . ?
C14 Fe1 C15 40.7(3) . . ?
C1 Fe1 C15 161.2(3) . . ?
C2 Fe1 C15 156.7(3) . . ?
C12 Fe1 C15 68.3(3) . . ?
C16 Fe1 C15 40.6(3) . . ?
C3A Fe1 C13 159.0(3) . . ?
C14 Fe1 C13 40.6(3) . . ?
C1 Fe1 C13 121.0(3) . . ?
C2 Fe1 C13 106.4(3) . . ?
C12 Fe1 C13 41.0(3) . . ?
C16 Fe1 C13 68.0(3) . . ?
C15 Fe1 C13 68.5(3) . . ?
C3A Fe1 C3 40.1(3) . . ?
C14 Fe1 C3 106.7(3) . . ?
C1 Fe1 C3 68.8(3) . . ?
C2 Fe1 C3 40.4(3) . . ?
C12 Fe1 C3 159.5(3) . . ?
C16 Fe1 C3 158.4(3) . . ?
C15 Fe1 C3 121.8(3) . . ?
C13 Fe1 C3 122.5(3) . . ?
C3A Fe1 C11C 41.5(3) . . ?
C14 Fe1 C11C 161.4(3) . . ?
C1 Fe1 C11C 40.5(3) . . ?
C2 Fe1 C11C 68.3(3) . . ?
C12 Fe1 C11C 122.1(3) . . ?
C16 Fe1 C11C 109.1(3) . . ?
C15 Fe1 C11C 125.1(3) . . ?
C13 Fe1 C11C 157.1(3) . . ?
C3 Fe1 C11C 68.8(3) . . ?
O1 S1 O2 119.8(3) . . ?
O1 S1 N4 107.4(3) . . ?
O2 S1 N4 106.0(3) . . ?
O1 S1 C17 109.9(4) . . ?
O2 S1 C17 106.4(4) . . ?
N4 S1 C17 106.7(3) . . ?
C11C C1 C2 108.2(7) . . ?
C11C C1 Fe1 70.7(4) . . ?
C2 C1 Fe1 69.9(4) . . ?
C11C C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
Fe1 C1 H1 125.1 . . ?
C3 C2 C1 108.7(7) . . ?
C3 C2 Fe1 70.3(4) . . ?
C1 C2 Fe1 69.1(4) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 126.5 . . ?
C3A C3 C2 107.5(7) . . ?
C3A C3 Fe1 68.8(4) . . ?
C2 C3 Fe1 69.3(4) . . ?
C3A C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Fe1 C3 H3 127.2 . . ?
C3 C3A N4 128.5(7) . . ?
C3 C3A C11C 109.2(7) . . ?
N4 C3A C11C 122.3(7) . . ?
C3 C3A Fe1 71.0(4) . . ?
N4 C3A Fe1 124.9(5) . . ?
C11C C3A Fe1 70.3(4) . . ?
C3A N4 C5 112.0(6) . . ?
C3A N4 S1 120.9(5) . . ?
C5 N4 S1 118.7(5) . . ?
N4 C5 C5A 112.6(6) . . ?
N4 C5 H5A 109.1 . . ?
C5A C5 H5A 109.1 . . ?
N4 C5 H5B 109.1 . . ?
C5A C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C11B C5A C6 121.9(7) . . ?
C11B C5A C5 118.5(7) . . ?
C6 C5A C5 119.6(7) . . ?
C7 C6 C5A 121.0(7) . . ?
C7 C6 H6 119.5 . . ?
C5A C6 H6 119.5 . . ?
C6 C7 C7A 120.6(7) . . ?
C6 C7 H7 119.7 . . ?
C7A C7 H7 119.7 . . ?
C7 C7A C11A 119.8(7) . . ?
C7 C7A C8 120.1(8) . . ?
C11A C7A C8 120.1(7) . . ?
C9 C8 C7A 120.4(8) . . ?
C9 C8 H8 119.8 . . ?
C7A C8 H8 119.8 . . ?
C8 C9 C10 120.0(8) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.5(8) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C11A 121.8(8) . . ?
C10 C11 H11 119.1 . . ?
C11A C11 H11 119.1 . . ?
C7A C11A C11 117.2(7) . . ?
C7A C11A C11B 119.6(7) . . ?
C11 C11A C11B 123.2(7) . . ?
C5A C11B C11A 117.1(7) . . ?
C5A C11B C11C 118.2(7) . . ?
C11A C11B C11C 124.3(7) . . ?
C1 C11C C3A 106.4(7) . . ?
C1 C11C C11B 135.9(7) . . ?
C3A C11C C11B 117.5(7) . . ?
C1 C11C Fe1 68.8(4) . . ?
C3A C11C Fe1 68.1(4) . . ?
C11B C11C Fe1 130.9(5) . . ?
C16 C12 C13 108.0(7) . . ?
C16 C12 Fe1 70.1(4) . . ?
C13 C12 Fe1 69.9(4) . . ?
C16 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
Fe1 C12 H12 125.6 . . ?
C14 C13 C12 107.0(7) . . ?
C14 C13 Fe1 68.8(4) . . ?
C12 C13 Fe1 69.2(4) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
Fe1 C13 H13 127.1 . . ?
C13 C14 C15 109.1(7) . . ?
C13 C14 Fe1 70.6(4) . . ?
C15 C14 Fe1 70.4(4) . . ?
C13 C14 H14 125.4 . . ?
C15 C14 H14 125.4 . . ?
Fe1 C14 H14 125.1 . . ?
C14 C15 C16 106.7(7) . . ?
C14 C15 Fe1 68.8(4) . . ?
C16 C15 Fe1 69.5(4) . . ?
C14 C15 H15 126.7 . . ?
C16 C15 H15 126.7 . . ?
Fe1 C15 H15 126.5 . . ?
C12 C16 C15 109.2(7) . . ?
C12 C16 Fe1 69.9(4) . . ?
C15 C16 Fe1 69.9(4) . . ?
C12 C16 H16 125.4 . . ?
C15 C16 H16 125.4 . . ?
Fe1 C16 H16 126.4 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 Fe2 C32 68.0(4) . . ?
C34 Fe2 C33 40.7(4) . . ?
C32 Fe2 C33 40.8(3) . . ?
C34 Fe2 C21 146.8(4) . . ?
C32 Fe2 C21 106.3(4) . . ?
C33 Fe2 C21 113.2(4) . . ?
C34 Fe2 C22 115.1(4) . . ?
C32 Fe2 C22 126.4(4) . . ?
C33 Fe2 C22 104.2(4) . . ?
C21 Fe2 C22 40.4(3) . . ?
C34 Fe2 C36 67.3(4) . . ?
C32 Fe2 C36 42.1(3) . . ?
C33 Fe2 C36 69.3(4) . . ?
C21 Fe2 C36 131.3(3) . . ?
C22 Fe2 C36 167.8(4) . . ?
C34 Fe2 C35 40.9(4) . . ?
C32 Fe2 C35 69.2(4) . . ?
C33 Fe2 C35 69.6(4) . . ?
C21 Fe2 C35 170.0(3) . . ?
C22 Fe2 C35 149.4(4) . . ?
C36 Fe2 C35 39.5(3) . . ?
C34 Fe2 C23 109.3(4) . . ?
C32 Fe2 C23 166.0(4) . . ?
C33 Fe2 C23 128.3(3) . . ?
C21 Fe2 C23 68.0(3) . . ?
C22 Fe2 C23 41.1(3) . . ?
C36 Fe2 C23 150.9(4) . . ?
C35 Fe2 C23 118.5(4) . . ?
C34 Fe2 C23A 132.8(4) . . ?
C32 Fe2 C23A 151.2(3) . . ?
C33 Fe2 C23A 168.0(3) . . ?
C21 Fe2 C23A 67.6(4) . . ?
C22 Fe2 C23A 68.2(3) . . ?
C36 Fe2 C23A 119.8(3) . . ?
C35 Fe2 C23A 111.8(4) . . ?
C23 Fe2 C23A 40.0(3) . . ?
C34 Fe2 C31C 172.0(4) . . ?
C32 Fe2 C31C 116.9(3) . . ?
C33 Fe2 C31C 147.1(4) . . ?
C21 Fe2 C31C 40.0(3) . . ?
C22 Fe2 C31C 67.8(3) . . ?
C36 Fe2 C31C 111.6(3) . . ?
C35 Fe2 C31C 133.3(4) . . ?
C23 Fe2 C31C 67.5(3) . . ?
C23A Fe2 C31C 40.2(3) . . ?
O21 S2 O22 118.8(4) . . ?
O21 S2 N24 108.0(4) . . ?
O22 S2 N24 106.8(4) . . ?
O21 S2 C37 108.4(4) . . ?
O22 S2 C37 106.8(4) . . ?
N24 S2 C37 107.5(4) . . ?
C22 C21 C31C 110.0(8) . . ?
C22 C21 Fe2 70.1(5) . . ?
C31C C21 Fe2 72.6(5) . . ?
C22 C21 H21 125.0 . . ?
C31C C21 H21 125.0 . . ?
Fe2 C21 H21 123.8 . . ?
C21 C22 C23 107.1(7) . . ?
C21 C22 Fe2 69.4(5) . . ?
C23 C22 Fe2 70.5(4) . . ?
C21 C22 H22 126.4 . . ?
C23 C22 H22 126.4 . . ?
Fe2 C22 H22 125.2 . . ?
C23A C23 C22 107.8(8) . . ?
C23A C23 Fe2 70.8(5) . . ?
C22 C23 Fe2 68.4(4) . . ?
C23A C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
Fe2 C23 H23 126.3 . . ?
N24 C23A C23 131.6(8) . . ?
N24 C23A C31C 120.3(7) . . ?
C23 C23A C31C 108.0(7) . . ?
N24 C23A Fe2 129.1(6) . . ?
C23 C23A Fe2 69.2(4) . . ?
C31C C23A Fe2 70.3(4) . . ?
C23A N24 C25 111.5(7) . . ?
C23A N24 S2 121.3(6) . . ?
C25 N24 S2 119.9(6) . . ?
N24 C25 C25A 111.8(6) . . ?
N24 C25 H25A 109.3 . . ?
C25A C25 H25A 109.3 . . ?
N24 C25 H25B 109.3 . . ?
C25A C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C31B C25A C26 120.4(8) . . ?
C31B C25A C25 121.0(7) . . ?
C26 C25A C25 118.6(8) . . ?
C27 C26 C25A 120.5(9) . . ?
C27 C26 H26 119.7 . . ?
C25A C26 H26 119.7 . . ?
C28 C27A C31A 119.2(8) . . ?
C28 C27A C27 121.7(8) . . ?
C31A C27A C27 119.1(8) . . ?
C26 C27 C27A 120.5(8) . . ?
C26 C27 H27 119.7 . . ?
C27A C27 H27 119.7 . . ?
C29 C28 C27A 121.2(8) . . ?
C29 C28 H28 119.4 . . ?
C27A C28 H28 119.4 . . ?
C28 C29 C30 119.9(9) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 120.0(9) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C31A 121.9(8) . . ?
C30 C31 H31 119.0 . . ?
C31A C31 H31 119.0 . . ?
C31 C31A C27A 117.7(8) . . ?
C31 C31A C31B 123.4(8) . . ?
C27A C31A C31B 118.9(8) . . ?
C25A C31B C31A 119.9(7) . . ?
C25A C31B C31C 116.0(8) . . ?
C31A C31B C31C 124.0(8) . . ?
C21 C31C C23A 107.0(7) . . ?
C21 C31C C31B 134.1(8) . . ?
C23A C31C C31B 118.9(7) . . ?
C21 C31C Fe2 67.4(4) . . ?
C23A C31C Fe2 69.6(4) . . ?
C31B C31C Fe2 127.5(5) . . ?
C33 C32 C36 107.7(9) . . ?
C33 C32 Fe2 69.8(5) . . ?
C36 C32 Fe2 70.1(5) . . ?
C33 C32 H32 126.2 . . ?
C36 C32 H32 126.2 . . ?
Fe2 C32 H32 125.5 . . ?
C34 C33 C32 106.3(9) . . ?
C34 C33 Fe2 68.8(5) . . ?
C32 C33 Fe2 69.5(5) . . ?
C34 C33 H33 126.8 . . ?
C32 C33 H33 126.8 . . ?
Fe2 C33 H33 126.5 . . ?
C33 C34 C35 111.3(9) . . ?
C33 C34 Fe2 70.5(5) . . ?
C35 C34 Fe2 71.6(5) . . ?
C33 C34 H34 124.3 . . ?
C35 C34 H34 124.3 . . ?
Fe2 C34 H34 125.1 . . ?
C36 C35 C34 106.4(9) . . ?
C36 C35 Fe2 70.1(6) . . ?
C34 C35 Fe2 67.5(5) . . ?
C36 C35 H35 126.8 . . ?
C34 C35 H35 126.8 . . ?
Fe2 C35 H35 127.1 . . ?
C35 C36 C32 108.3(8) . . ?
C35 C36 Fe2 70.3(5) . . ?
C32 C36 Fe2 67.8(5) . . ?
C35 C36 H36 125.8 . . ?
C32 C36 H36 125.8 . . ?
Fe2 C36 H36 127.6 . . ?
S2 C37 H37A 109.5 . . ?
S2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
S2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_refine_diff_density_max         0.982
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.098


####################################################################### 
# 
# 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_vv137
_database_code_depnum_ccdc_archive 'CCDC 2389176'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 Br Fe N O2 S'
_chemical_formula_sum            'C22 H20 Br Fe N O2 S'
_chemical_formula_weight         498.21

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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9274(2)
_cell_length_b                   15.8153(3)
_cell_length_c                   11.2907(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.2590(10)
_cell_angle_gamma                90
_cell_volume                     1941.76(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    2.961
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            27579
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4451
_reflns_number_gt                4272
_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 vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0130P)²+1.4626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4451
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0426
_refine_ls_wR_factor_gt          0.0421
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_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
Br1 Br 0.24403(2) 0.56910(2) 0.72425(2) 0.02118(4) Uani 1 1 d . . . . .
Fe1 Fe 0.63232(2) 0.38913(2) 0.80081(2) 0.01115(5) Uani 1 1 d . . . . .
S1 S 0.33706(3) 0.21487(2) 0.65168(3) 0.01578(7) Uani 1 1 d . . . . .
O1 O 0.38191(10) 0.17195(6) 0.56819(11) 0.0252(2) Uani 1 1 d . . . . .
O2 O 0.20925(9) 0.20758(6) 0.62614(10) 0.0226(2) Uani 1 1 d . . . . .
N1 N 0.36523(10) 0.31565(7) 0.64569(11) 0.0140(2) Uani 1 1 d . . . . .
C1 C 0.47962(11) 0.34367(8) 0.64771(11) 0.0127(2) Uani 1 1 d . . . . .
C2 C 0.50358(12) 0.42936(8) 0.62572(12) 0.0144(2) Uani 1 1 d . . . . .
H2 H 0.449188 0.475830 0.612044 0.017 Uiso 1 1 calc R U . . .
C3 C 0.62435(12) 0.43258(9) 0.62801(12) 0.0162(3) Uani 1 1 d . . . . .
H3 H 0.664089 0.481601 0.615251 0.019 Uiso 1 1 calc R U . . .
C4 C 0.67448(12) 0.34951(9) 0.65274(12) 0.0164(3) Uani 1 1 d . . . . .
H4 H 0.753643 0.333566 0.659395 0.020 Uiso 1 1 calc R U . . .
C5 C 0.58576(12) 0.29419(8) 0.66587(12) 0.0149(2) Uani 1 1 d . . . . .
H5 H 0.595455 0.235257 0.683462 0.018 Uiso 1 1 calc R U . . .
C6 C 0.60221(13) 0.38235(9) 0.96640(12) 0.0179(3) Uani 1 1 d . . . . .
H6 H 0.530663 0.360792 0.973025 0.022 Uiso 1 1 calc R U . . .
C7 C 0.62208(13) 0.46789(9) 0.94012(13) 0.0193(3) Uani 1 1 d . . . . .
H7 H 0.566156 0.513419 0.926443 0.023 Uiso 1 1 calc R U . . .
C8 C 0.74019(13) 0.47316(9) 0.93797(13) 0.0204(3) Uani 1 1 d . . . . .
H8 H 0.776896 0.522813 0.922412 0.025 Uiso 1 1 calc R U . . .
C9 C 0.79399(13) 0.39096(9) 0.96322(13) 0.0207(3) Uani 1 1 d . . . . .
H9 H 0.872751 0.376189 0.967454 0.025 Uiso 1 1 calc R U . . .
C10 C 0.70867(13) 0.33490(9) 0.98096(12) 0.0190(3) Uani 1 1 d . . . . .
H10 H 0.720642 0.276146 0.999292 0.023 Uiso 1 1 calc R U . . .
C11 C 0.42381(15) 0.18205(11) 0.81284(16) 0.0301(3) Uani 1 1 d . . . . .
H11A H 0.412087 0.121262 0.820247 0.045 Uiso 1 1 calc R U . . .
H11B H 0.396500 0.212976 0.871456 0.045 Uiso 1 1 calc R U . . .
H11C H 0.511085 0.193657 0.836461 0.045 Uiso 1 1 calc R U . . .
C12 C 0.28897(12) 0.37925(8) 0.67303(12) 0.0150(2) Uani 1 1 d . . . . .
H12A H 0.342866 0.417820 0.741975 0.018 Uiso 1 1 calc R U . . .
H12B H 0.233609 0.350466 0.705744 0.018 Uiso 1 1 calc R U . . .
C13 C 0.21232(11) 0.43071(8) 0.55330(13) 0.0142(2) Uani 1 1 d . . . . .
C14 C 0.18272(11) 0.51404(8) 0.55963(12) 0.0145(2) Uani 1 1 d . . . . .
C15 C 0.10869(12) 0.56183(8) 0.44751(13) 0.0161(3) Uani 1 1 d . . . . .
C16 C 0.06696(12) 0.52061(9) 0.32470(13) 0.0193(3) Uani 1 1 d . . . . .
C17 C 0.09713(13) 0.43457(9) 0.31910(14) 0.0221(3) Uani 1 1 d . . . . .
H17 H 0.068544 0.406679 0.237443 0.026 Uiso 1 1 calc R U . . .
C18 C 0.16644(12) 0.39133(9) 0.42897(13) 0.0187(3) Uani 1 1 d . . . . .
H18 H 0.184694 0.333476 0.422652 0.022 Uiso 1 1 calc R U . . .
C19 C 0.07661(12) 0.64821(9) 0.45086(15) 0.0207(3) Uani 1 1 d . . . . .
H19 H 0.101781 0.676476 0.531958 0.025 Uiso 1 1 calc R U . . .
C20 C 0.00972(13) 0.69100(10) 0.33815(16) 0.0258(3) Uani 1 1 d . . . . .
H20 H -0.009804 0.748875 0.342072 0.031 Uiso 1 1 calc R U . . .
C21 C -0.03048(13) 0.65040(10) 0.21661(16) 0.0288(3) Uani 1 1 d . . . . .
H21 H -0.076331 0.680839 0.139159 0.035 Uiso 1 1 calc R U . . .
C22 C -0.00318(13) 0.56702(10) 0.21067(15) 0.0264(3) Uani 1 1 d . . . . .
H22 H -0.031729 0.539637 0.128621 0.032 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
Br1 C14 1.9055(13) . ?
Fe1 C4 2.0324(13) . ?
Fe1 C3 2.0336(13) . ?
Fe1 C9 2.0435(13) . ?
Fe1 C2 2.0436(12) . ?
Fe1 C10 2.0444(13) . ?
Fe1 C8 2.0451(13) . ?
Fe1 C6 2.0464(13) . ?
Fe1 C5 2.0467(13) . ?
Fe1 C7 2.0491(13) . ?
Fe1 C1 2.0579(12) . ?
S1 O1 1.4318(11) . ?
S1 O2 1.4349(10) . ?
S1 N1 1.6360(11) . ?
S1 C11 1.7618(15) . ?
N1 C1 1.4258(16) . ?
N1 C12 1.4715(16) . ?
C1 C2 1.4277(17) . ?
C1 C5 1.4296(17) . ?
C2 C3 1.4309(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.4229(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.4269(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4251(19) . ?
C6 C7 1.4256(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.5199(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.3739(18) . ?
C13 C18 1.4236(18) . ?
C14 C15 1.4265(18) . ?
C15 C19 1.4234(19) . ?
C15 C16 1.4242(19) . ?
C16 C17 1.415(2) . ?
C16 C22 1.418(2) . ?
C17 C18 1.359(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.371(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(2) . ?
C21 H21 0.9500 . ?
C22 H22 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
C4 Fe1 C3 40.97(5) . . ?
C4 Fe1 C9 106.34(6) . . ?
C3 Fe1 C9 120.74(6) . . ?
C4 Fe1 C2 69.01(5) . . ?
C3 Fe1 C2 41.09(5) . . ?
C9 Fe1 C2 157.01(6) . . ?
C4 Fe1 C10 121.97(6) . . ?
C3 Fe1 C10 157.28(6) . . ?
C9 Fe1 C10 40.79(6) . . ?
C2 Fe1 C10 160.65(5) . . ?
C4 Fe1 C8 122.14(6) . . ?
C3 Fe1 C8 105.89(5) . . ?
C9 Fe1 C8 40.82(6) . . ?
C2 Fe1 C8 121.27(5) . . ?
C10 Fe1 C8 68.58(6) . . ?
C4 Fe1 C6 158.58(6) . . ?
C3 Fe1 C6 159.66(6) . . ?
C9 Fe1 C6 68.66(6) . . ?
C2 Fe1 C6 123.77(5) . . ?
C10 Fe1 C6 40.78(5) . . ?
C8 Fe1 C6 68.54(6) . . ?
C4 Fe1 C5 40.95(5) . . ?
C3 Fe1 C5 69.04(5) . . ?
C9 Fe1 C5 123.08(6) . . ?
C2 Fe1 C5 69.03(5) . . ?
C10 Fe1 C5 107.85(6) . . ?
C8 Fe1 C5 159.12(6) . . ?
C6 Fe1 C5 123.08(5) . . ?
C4 Fe1 C7 158.71(6) . . ?
C3 Fe1 C7 122.48(6) . . ?
C9 Fe1 C7 68.56(6) . . ?
C2 Fe1 C7 107.17(5) . . ?
C10 Fe1 C7 68.53(6) . . ?
C8 Fe1 C7 40.63(6) . . ?
C6 Fe1 C7 40.74(5) . . ?
C5 Fe1 C7 159.05(5) . . ?
C4 Fe1 C1 68.54(5) . . ?
C3 Fe1 C1 68.64(5) . . ?
C9 Fe1 C1 160.36(6) . . ?
C2 Fe1 C1 40.74(5) . . ?
C10 Fe1 C1 124.60(5) . . ?
C8 Fe1 C1 158.03(6) . . ?
C6 Fe1 C1 108.79(5) . . ?
C5 Fe1 C1 40.77(5) . . ?
C7 Fe1 C1 123.08(5) . . ?
O1 S1 O2 118.88(6) . . ?
O1 S1 N1 107.22(6) . . ?
O2 S1 N1 106.82(6) . . ?
O1 S1 C11 108.70(8) . . ?
O2 S1 C11 107.97(7) . . ?
N1 S1 C11 106.64(7) . . ?
C1 N1 C12 117.01(10) . . ?
C1 N1 S1 120.91(9) . . ?
C12 N1 S1 120.14(9) . . ?
N1 C1 C2 123.42(11) . . ?
N1 C1 C5 128.12(11) . . ?
C2 C1 C5 108.41(11) . . ?
N1 C1 Fe1 129.26(9) . . ?
C2 C1 Fe1 69.09(7) . . ?
C5 C1 Fe1 69.19(7) . . ?
C1 C2 C3 107.61(11) . . ?
C1 C2 Fe1 70.17(7) . . ?
C3 C2 Fe1 69.08(7) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
Fe1 C2 H2 126.1 . . ?
C4 C3 C2 108.02(11) . . ?
C4 C3 Fe1 69.47(7) . . ?
C2 C3 Fe1 69.83(7) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.3 . . ?
C3 C4 C5 108.47(11) . . ?
C3 C4 Fe1 69.56(7) . . ?
C5 C4 Fe1 70.06(7) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C5 C1 107.47(11) . . ?
C4 C5 Fe1 68.99(7) . . ?
C1 C5 Fe1 70.04(7) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe1 C5 H5 126.3 . . ?
C10 C6 C7 107.90(12) . . ?
C10 C6 Fe1 69.54(7) . . ?
C7 C6 Fe1 69.73(7) . . ?
C10 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Fe1 C6 H6 126.2 . . ?
C8 C7 C6 108.05(12) . . ?
C8 C7 Fe1 69.53(8) . . ?
C6 C7 Fe1 69.53(7) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.5 . . ?
C7 C8 C9 108.12(12) . . ?
C7 C8 Fe1 69.84(8) . . ?
C9 C8 Fe1 69.53(8) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.3 . . ?
C10 C9 C8 107.86(12) . . ?
C10 C9 Fe1 69.64(8) . . ?
C8 C9 Fe1 69.65(8) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 108.07(12) . . ?
C9 C10 Fe1 69.57(7) . . ?
C6 C10 Fe1 69.69(7) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.4 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 112.16(10) . . ?
N1 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 117.91(12) . . ?
C14 C13 C12 122.74(12) . . ?
C18 C13 C12 119.33(11) . . ?
C13 C14 C15 122.73(12) . . ?
C13 C14 Br1 119.04(10) . . ?
C15 C14 Br1 118.23(10) . . ?
C19 C15 C16 118.36(13) . . ?
C19 C15 C14 124.06(13) . . ?
C16 C15 C14 117.57(12) . . ?
C17 C16 C22 121.53(13) . . ?
C17 C16 C15 119.34(12) . . ?
C22 C16 C15 119.13(13) . . ?
C18 C17 C16 120.88(13) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 121.54(13) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C20 C19 C15 120.62(14) . . ?
C20 C19 H19 119.7 . . ?
C15 C19 H19 119.7 . . ?
C19 C20 C21 120.97(14) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 119.67(14) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C16 121.23(15) . . ?
C21 C22 H22 119.4 . . ?
C16 C22 H22 119.4 . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.048


####################################################################### 
# 
# 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_vv170
_database_code_depnum_ccdc_archive 'CCDC 2389180'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Fe N O2 Ru S, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C30 H36 Cl4 F6 Fe N O2 P Ru S'
_chemical_formula_weight         918.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.3915(4)
_cell_length_b                   10.6510(5)
_cell_length_c                   18.0749(9)
_cell_angle_alpha                105.218(2)
_cell_angle_beta                 97.607(2)
_cell_angle_gamma                94.929(2)
_cell_volume                     1715.44(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9138
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.346
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            43822
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.997
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7831
_reflns_number_gt                7502
_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 vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0204P)²+1.1745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7831
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0470
_refine_ls_wR_factor_gt          0.0463
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.005
_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
Ru1 Ru 0.36311(2) 0.76207(2) 0.67941(2) 0.01094(3) Uani 1 1 d . . . . .
Fe1 Fe 0.39761(2) 0.41703(2) 0.84030(2) 0.01307(4) Uani 1 1 d . . . . .
S1 S 0.78007(4) 0.68248(3) 0.87646(2) 0.01858(7) Uani 1 1 d . . . . .
O2 O 0.75576(12) 0.75554(11) 0.95128(6) 0.0265(2) Uani 1 1 d . . . . .
O1 O 0.87516(11) 0.74205(12) 0.83626(7) 0.0286(2) Uani 1 1 d . . . . .
C1 C 0.25042(15) 0.54722(13) 0.84173(8) 0.0165(2) Uani 1 1 d . . . . .
H1 H 0.149364 0.526039 0.823332 0.020 Uiso 1 1 calc R U . . .
C2 C 0.32115(15) 0.55971(13) 0.91859(8) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.274611 0.548297 0.960367 0.022 Uiso 1 1 calc R U . . .
C3 C 0.47339(15) 0.59219(13) 0.92264(8) 0.0167(3) Uani 1 1 d . . . . .
H3 H 0.545655 0.605349 0.966952 0.020 Uiso 1 1 calc R U . . .
C3A C 0.49634(14) 0.60109(12) 0.84783(7) 0.0137(2) Uani 1 1 d . . . . .
N4 N 0.62140(11) 0.64306(11) 0.81983(6) 0.0145(2) Uani 1 1 d . . . . .
C5 C 0.62167(14) 0.58413(13) 0.73608(7) 0.0154(2) Uani 1 1 d . . . . .
H5A H 0.637346 0.490937 0.727100 0.019 Uiso 1 1 calc R U . . .
H5B H 0.702543 0.630181 0.719533 0.019 Uiso 1 1 calc R U . . .
C5A C 0.48063(13) 0.59298(12) 0.68796(7) 0.0128(2) Uani 1 1 d . . . . .
C6 C 0.47903(14) 0.60915(12) 0.61244(7) 0.0147(2) Uani 1 1 d . . . . .
H6 H 0.567376 0.618230 0.593003 0.018 Uiso 1 1 calc R U . . .
C7 C 0.34637(14) 0.61179(12) 0.56598(7) 0.0156(2) Uani 1 1 d . . . . .
H7 H 0.345508 0.623009 0.515496 0.019 Uiso 1 1 calc R U . . .
C8 C 0.21496(14) 0.59767(12) 0.59496(8) 0.0159(2) Uani 1 1 d . . . . .
H8 H 0.125749 0.598554 0.563558 0.019 Uiso 1 1 calc R U . . .
C9 C 0.21544(14) 0.58222(12) 0.67041(8) 0.0145(2) Uani 1 1 d . . . . .
H9 H 0.126866 0.574576 0.689831 0.017 Uiso 1 1 calc R U . . .
C9A C 0.34811(13) 0.57814(12) 0.71716(7) 0.0127(2) Uani 1 1 d . . . . .
C9B C 0.35943(14) 0.57242(12) 0.79738(7) 0.0132(2) Uani 1 1 d . . . . .
C10 C 0.27423(16) 0.23947(13) 0.79260(8) 0.0205(3) Uani 1 1 d . . . . .
H10 H 0.172288 0.225644 0.776483 0.025 Uiso 1 1 calc R U . . .
C11 C 0.34772(16) 0.24524(13) 0.86783(8) 0.0190(3) Uani 1 1 d . . . . .
H11 H 0.303477 0.236109 0.910768 0.023 Uiso 1 1 calc R U . . .
C12 C 0.49938(16) 0.26712(13) 0.86725(8) 0.0201(3) Uani 1 1 d . . . . .
H12 H 0.573990 0.275325 0.909835 0.024 Uiso 1 1 calc R U . . .
C13 C 0.51964(17) 0.27457(13) 0.79166(9) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.609922 0.288108 0.774835 0.026 Uiso 1 1 calc R U . . .
C14 C 0.38018(17) 0.25804(13) 0.74594(8) 0.0221(3) Uani 1 1 d . . . . .
H14 H 0.361236 0.259237 0.693202 0.026 Uiso 1 1 calc R U . . .
C15 C 0.84083(17) 0.53379(16) 0.88430(9) 0.0262(3) Uani 1 1 d . . . . .
H15A H 0.933051 0.552378 0.919959 0.039 Uiso 1 1 calc R U . . .
H15B H 0.854415 0.481234 0.833006 0.039 Uiso 1 1 calc R U . . .
H15C H 0.768818 0.485058 0.904305 0.039 Uiso 1 1 calc R U . . .
C16 C 0.40563(15) 0.92516(12) 0.78609(8) 0.0168(3) Uani 1 1 d . . . . .
C17 C 0.50855(14) 0.94319(12) 0.73662(8) 0.0162(2) Uani 1 1 d . . . . .
C18 C 0.43049(14) 0.95531(12) 0.66560(8) 0.0156(2) Uani 1 1 d . . . . .
C19 C 0.27936(14) 0.94447(12) 0.67116(8) 0.0150(2) Uani 1 1 d . . . . .
C20 C 0.26405(15) 0.92447(12) 0.74526(8) 0.0162(2) Uani 1 1 d . . . . .
C21 C 0.43860(19) 0.91685(14) 0.86796(8) 0.0260(3) Uani 1 1 d . . . . .
H21A H 0.426720 1.000424 0.903962 0.039 Uiso 1 1 calc R U . . .
H21B H 0.538537 0.898262 0.878408 0.039 Uiso 1 1 calc R U . . .
H21C H 0.372095 0.846425 0.875064 0.039 Uiso 1 1 calc R U . . .
C22 C 0.67009(16) 0.95633(15) 0.75671(10) 0.0268(3) Uani 1 1 d . . . . .
H22A H 0.711290 0.920716 0.709642 0.040 Uiso 1 1 calc R U . . .
H22B H 0.696326 0.907738 0.794581 0.040 Uiso 1 1 calc R U . . .
H22C H 0.708330 1.049151 0.779059 0.040 Uiso 1 1 calc R U . . .
C23 C 0.49571(18) 0.98419(14) 0.59987(9) 0.0251(3) Uani 1 1 d . . . . .
H23A H 0.515036 1.079350 0.608938 0.038 Uiso 1 1 calc R U . . .
H23B H 0.428241 0.946333 0.551191 0.038 Uiso 1 1 calc R U . . .
H23C H 0.586605 0.945824 0.596372 0.038 Uiso 1 1 calc R U . . .
C24 C 0.16021(16) 0.96222(14) 0.61236(9) 0.0239(3) Uani 1 1 d . . . . .
H24A H 0.068041 0.919091 0.618806 0.036 Uiso 1 1 calc R U . . .
H24B H 0.180454 0.923160 0.559968 0.036 Uiso 1 1 calc R U . . .
H24C H 0.154203 1.056021 0.619841 0.036 Uiso 1 1 calc R U . . .
C25 C 0.12562(17) 0.91340(15) 0.77693(10) 0.0268(3) Uani 1 1 d . . . . .
H25A H 0.105816 1.001042 0.804088 0.040 Uiso 1 1 calc R U . . .
H25B H 0.134272 0.859502 0.813301 0.040 Uiso 1 1 calc R U . . .
H25C H 0.046085 0.872405 0.734141 0.040 Uiso 1 1 calc R U . . .
P1 P 0.13009(4) 0.70530(4) 0.36180(2) 0.01907(7) Uani 1 1 d . . . . .
F1 F 0.29978(10) 0.69711(11) 0.38192(6) 0.0383(2) Uani 1 1 d . . . . .
F2 F 0.10412(12) 0.67076(14) 0.44004(6) 0.0473(3) Uani 1 1 d . . . . .
F3 F 0.10537(11) 0.55239(10) 0.31672(8) 0.0455(3) Uani 1 1 d . . . . .
F4 F 0.15578(14) 0.73818(14) 0.28360(7) 0.0526(3) Uani 1 1 d . . . . .
F5 F 0.15426(13) 0.85736(11) 0.40671(8) 0.0493(3) Uani 1 1 d . . . . .
F6 F -0.04000(10) 0.71145(10) 0.34222(6) 0.0325(2) Uani 1 1 d . . . . .
C1S C 0.81442(17) 0.77515(18) 0.50978(10) 0.0304(3) Uani 1 1 d . . . . .
H1S1 H 0.830675 0.871091 0.534060 0.037 Uiso 1 1 calc R U . . .
H1S2 H 0.881690 0.753712 0.471791 0.037 Uiso 1 1 calc R U . . .
Cl1S Cl 0.63421(4) 0.72930(3) 0.46104(2) 0.02367(7) Uani 1 1 d . . . . .
Cl2S Cl 0.85159(4) 0.69293(4) 0.58234(2) 0.03046(9) Uani 1 1 d . . . . .
C2S C 1.05794(16) 0.89432(15) 1.06299(9) 0.0244(3) Uani 1 1 d . . . . .
H2S1 H 0.961688 0.894805 1.033227 0.029 Uiso 1 1 calc R U . . .
H2S2 H 1.083486 0.979464 1.103297 0.029 Uiso 1 1 calc R U . . .
Cl3S Cl 1.04908(5) 0.76667(5) 1.10804(3) 0.03992(10) Uani 1 1 d . . . . .
Cl4S Cl 1.18699(6) 0.87619(5) 1.00012(3) 0.04462(11) 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
Ru1 C20 2.1824(13) . ?
Ru1 C17 2.1869(13) . ?
Ru1 C18 2.1879(13) . ?
Ru1 C19 2.1906(13) . ?
Ru1 C16 2.1939(13) . ?
Ru1 C6 2.2185(13) . ?
Ru1 C5A 2.2200(12) . ?
Ru1 C7 2.2223(13) . ?
Ru1 C9 2.2224(12) . ?
Ru1 C8 2.2243(13) . ?
Ru1 C9A 2.2367(12) . ?
Fe1 C1 2.0382(13) . ?
Fe1 C2 2.0384(13) . ?
Fe1 C14 2.0409(14) . ?
Fe1 C10 2.0409(14) . ?
Fe1 C9B 2.0425(13) . ?
Fe1 C11 2.0513(13) . ?
Fe1 C3A 2.0581(13) . ?
Fe1 C3 2.0581(13) . ?
Fe1 C12 2.0609(14) . ?
Fe1 C13 2.0625(14) . ?
S1 O1 1.4299(11) . ?
S1 O2 1.4305(11) . ?
S1 N4 1.6455(11) . ?
S1 C15 1.7623(16) . ?
C1 C2 1.4256(19) . ?
C1 C9B 1.4303(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.4294(19) . ?
C2 H2 0.9500 . ?
C3 C3A 1.4230(18) . ?
C3 H3 0.9500 . ?
C3A N4 1.4217(16) . ?
C3A C9B 1.4331(17) . ?
N4 C5 1.4792(16) . ?
C5 C5A 1.5097(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5A C6 1.4183(18) . ?
C5A C9A 1.4270(17) . ?
C6 C7 1.4141(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.4144(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.4153(18) . ?
C8 H8 0.9500 . ?
C9 C9A 1.4206(17) . ?
C9 H9 0.9500 . ?
C9A C9B 1.4576(17) . ?
C10 C14 1.420(2) . ?
C10 C11 1.4246(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.425(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.426(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.424(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C20 1.4312(19) . ?
C16 C17 1.4346(19) . ?
C16 C21 1.4987(19) . ?
C17 C18 1.4338(19) . ?
C17 C22 1.4980(19) . ?
C18 C19 1.4331(18) . ?
C18 C23 1.4944(19) . ?
C19 C20 1.4336(18) . ?
C19 C24 1.4981(19) . ?
C20 C25 1.4960(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
P1 F4 1.5857(11) . ?
P1 F5 1.5911(11) . ?
P1 F2 1.5950(10) . ?
P1 F3 1.5995(11) . ?
P1 F6 1.6005(10) . ?
P1 F1 1.6020(10) . ?
C1S Cl1S 1.7653(16) . ?
C1S Cl2S 1.7729(17) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl4S 1.7571(16) . ?
C2S Cl3S 1.7601(16) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

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
C20 Ru1 C17 64.06(5) . . ?
C20 Ru1 C18 64.11(5) . . ?
C17 Ru1 C18 38.26(5) . . ?
C20 Ru1 C19 38.27(5) . . ?
C17 Ru1 C19 63.94(5) . . ?
C18 Ru1 C19 38.21(5) . . ?
C20 Ru1 C16 38.18(5) . . ?
C17 Ru1 C16 38.23(5) . . ?
C18 Ru1 C16 63.99(5) . . ?
C19 Ru1 C16 63.86(5) . . ?
C20 Ru1 C6 175.23(5) . . ?
C17 Ru1 C6 111.41(5) . . ?
C18 Ru1 C6 111.52(5) . . ?
C19 Ru1 C6 139.27(5) . . ?
C16 Ru1 C6 138.99(5) . . ?
C20 Ru1 C5A 144.18(5) . . ?
C17 Ru1 C5A 108.58(5) . . ?
C18 Ru1 C5A 133.16(5) . . ?
C19 Ru1 C5A 171.32(5) . . ?
C16 Ru1 C5A 113.49(5) . . ?
C6 Ru1 C5A 37.27(5) . . ?
C20 Ru1 C7 144.81(5) . . ?
C17 Ru1 C7 133.47(5) . . ?
C18 Ru1 C7 109.18(5) . . ?
C19 Ru1 C7 114.20(5) . . ?
C16 Ru1 C7 171.69(5) . . ?
C6 Ru1 C7 37.14(5) . . ?
C5A Ru1 C7 67.12(5) . . ?
C20 Ru1 C9 105.46(5) . . ?
C17 Ru1 C9 157.24(5) . . ?
C18 Ru1 C9 157.74(5) . . ?
C19 Ru1 C9 121.46(5) . . ?
C16 Ru1 C9 121.07(5) . . ?
C6 Ru1 C9 79.30(5) . . ?
C5A Ru1 C9 67.17(5) . . ?
C7 Ru1 C9 67.10(5) . . ?
C20 Ru1 C8 117.12(5) . . ?
C17 Ru1 C8 165.33(5) . . ?
C18 Ru1 C8 127.61(5) . . ?
C19 Ru1 C8 107.22(5) . . ?
C16 Ru1 C8 150.68(5) . . ?
C6 Ru1 C8 66.82(5) . . ?
C5A Ru1 C8 79.10(5) . . ?
C7 Ru1 C8 37.09(5) . . ?
C9 Ru1 C8 37.12(5) . . ?
C20 Ru1 C9A 116.43(5) . . ?
C17 Ru1 C9A 126.81(5) . . ?
C18 Ru1 C9A 164.64(5) . . ?
C19 Ru1 C9A 150.45(5) . . ?
C16 Ru1 C9A 106.28(5) . . ?
C6 Ru1 C9A 67.19(5) . . ?
C5A Ru1 C9A 37.35(4) . . ?
C7 Ru1 C9A 79.32(5) . . ?
C9 Ru1 C9A 37.15(4) . . ?
C8 Ru1 C9A 66.86(5) . . ?
C1 Fe1 C2 40.94(5) . . ?
C1 Fe1 C14 119.16(6) . . ?
C2 Fe1 C14 155.13(6) . . ?
C1 Fe1 C10 103.30(6) . . ?
C2 Fe1 C10 119.46(6) . . ?
C14 Fe1 C10 40.72(6) . . ?
C1 Fe1 C9B 41.04(5) . . ?
C2 Fe1 C9B 68.71(5) . . ?
C14 Fe1 C9B 106.04(5) . . ?
C10 Fe1 C9B 120.40(5) . . ?
C1 Fe1 C11 120.38(6) . . ?
C2 Fe1 C11 106.33(6) . . ?
C14 Fe1 C11 68.42(6) . . ?
C10 Fe1 C11 40.75(5) . . ?
C9B Fe1 C11 156.75(6) . . ?
C1 Fe1 C3A 68.73(5) . . ?
C2 Fe1 C3A 68.13(5) . . ?
C14 Fe1 C3A 124.70(5) . . ?
C10 Fe1 C3A 158.78(5) . . ?
C9B Fe1 C3A 40.91(5) . . ?
C11 Fe1 C3A 160.22(5) . . ?
C1 Fe1 C3 69.14(5) . . ?
C2 Fe1 C3 40.84(5) . . ?
C14 Fe1 C3 161.99(6) . . ?
C10 Fe1 C3 156.91(6) . . ?
C9B Fe1 C3 68.93(5) . . ?
C11 Fe1 C3 123.06(5) . . ?
C3A Fe1 C3 40.45(5) . . ?
C1 Fe1 C12 158.44(6) . . ?
C2 Fe1 C12 124.52(6) . . ?
C14 Fe1 C12 68.21(6) . . ?
C10 Fe1 C12 68.34(6) . . ?
C9B Fe1 C12 160.33(6) . . ?
C11 Fe1 C12 40.56(6) . . ?
C3A Fe1 C12 125.82(6) . . ?
C3 Fe1 C12 110.39(6) . . ?
C1 Fe1 C13 156.75(6) . . ?
C2 Fe1 C13 162.07(6) . . ?
C14 Fe1 C13 40.60(6) . . ?
C10 Fe1 C13 68.38(6) . . ?
C9B Fe1 C13 123.11(5) . . ?
C11 Fe1 C13 68.26(6) . . ?
C3A Fe1 C13 110.84(6) . . ?
C3 Fe1 C13 126.66(6) . . ?
C12 Fe1 C13 40.45(6) . . ?
O1 S1 O2 119.23(7) . . ?
O1 S1 N4 106.59(6) . . ?
O2 S1 N4 106.93(6) . . ?
O1 S1 C15 108.40(8) . . ?
O2 S1 C15 108.62(7) . . ?
N4 S1 C15 106.37(7) . . ?
C2 C1 C9B 107.48(12) . . ?
C2 C1 Fe1 69.54(8) . . ?
C9B C1 Fe1 69.64(7) . . ?
C2 C1 H1 126.3 . . ?
C9B C1 H1 126.3 . . ?
Fe1 C1 H1 126.1 . . ?
C1 C2 C3 109.00(12) . . ?
C1 C2 Fe1 69.52(8) . . ?
C3 C2 Fe1 70.32(8) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
Fe1 C2 H2 126.2 . . ?
C3A C3 C2 107.12(12) . . ?
C3A C3 Fe1 69.77(7) . . ?
C2 C3 Fe1 68.84(8) . . ?
C3A C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
Fe1 C3 H3 126.5 . . ?
N4 C3A C3 132.16(12) . . ?
N4 C3A C9B 118.84(11) . . ?
C3 C3A C9B 108.68(11) . . ?
N4 C3A Fe1 131.75(9) . . ?
C3 C3A Fe1 69.78(7) . . ?
C9B C3A Fe1 68.96(7) . . ?
C3A N4 C5 114.78(10) . . ?
C3A N4 S1 120.77(9) . . ?
C5 N4 S1 116.74(9) . . ?
N4 C5 C5A 111.31(10) . . ?
N4 C5 H5A 109.4 . . ?
C5A C5 H5A 109.4 . . ?
N4 C5 H5B 109.4 . . ?
C5A C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5A C9A 120.09(11) . . ?
C6 C5A C5 120.14(11) . . ?
C9A C5A C5 119.69(11) . . ?
C6 C5A Ru1 71.31(7) . . ?
C9A C5A Ru1 71.96(7) . . ?
C5 C5A Ru1 131.96(9) . . ?
C7 C6 C5A 120.23(12) . . ?
C7 C6 Ru1 71.58(7) . . ?
C5A C6 Ru1 71.42(7) . . ?
C7 C6 H6 119.9 . . ?
C5A C6 H6 119.9 . . ?
Ru1 C6 H6 129.6 . . ?
C6 C7 C8 119.75(12) . . ?
C6 C7 Ru1 71.29(7) . . ?
C8 C7 Ru1 71.53(7) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
Ru1 C7 H7 129.4 . . ?
C7 C8 C9 120.47(12) . . ?
C7 C8 Ru1 71.38(7) . . ?
C9 C8 Ru1 71.37(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
Ru1 C8 H8 130.0 . . ?
C8 C9 C9A 120.13(12) . . ?
C8 C9 Ru1 71.52(7) . . ?
C9A C9 Ru1 71.97(7) . . ?
C8 C9 H9 119.9 . . ?
C9A C9 H9 119.9 . . ?
Ru1 C9 H9 128.9 . . ?
C9 C9A C5A 119.31(11) . . ?
C9 C9A C9B 123.61(11) . . ?
C5A C9A C9B 116.79(11) . . ?
C9 C9A Ru1 70.88(7) . . ?
C5A C9A Ru1 70.69(7) . . ?
C9B C9A Ru1 125.32(9) . . ?
C1 C9B C3A 107.72(11) . . ?
C1 C9B C9A 130.98(12) . . ?
C3A C9B C9A 121.23(11) . . ?
C1 C9B Fe1 69.32(7) . . ?
C3A C9B Fe1 70.13(7) . . ?
C9A C9B Fe1 128.26(9) . . ?
C14 C10 C11 107.96(13) . . ?
C14 C10 Fe1 69.64(8) . . ?
C11 C10 Fe1 70.02(8) . . ?
C14 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
Fe1 C10 H10 125.9 . . ?
C10 C11 C12 107.88(12) . . ?
C10 C11 Fe1 69.24(8) . . ?
C12 C11 Fe1 70.09(8) . . ?
C10 C11 H11 126.1 . . ?
C12 C11 H11 126.1 . . ?
Fe1 C11 H11 126.2 . . ?
C11 C12 C13 108.12(13) . . ?
C11 C12 Fe1 69.36(8) . . ?
C13 C12 Fe1 69.83(8) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
Fe1 C12 H12 126.4 . . ?
C14 C13 C12 107.66(13) . . ?
C14 C13 Fe1 68.88(8) . . ?
C12 C13 Fe1 69.71(8) . . ?
C14 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
Fe1 C13 H13 126.8 . . ?
C10 C14 C13 108.38(13) . . ?
C10 C14 Fe1 69.64(8) . . ?
C13 C14 Fe1 70.52(8) . . ?
C10 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Fe1 C14 H14 125.6 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 107.92(11) . . ?
C20 C16 C21 125.21(13) . . ?
C17 C16 C21 126.77(13) . . ?
C20 C16 Ru1 70.47(7) . . ?
C17 C16 Ru1 70.62(7) . . ?
C21 C16 Ru1 127.31(9) . . ?
C18 C17 C16 108.06(12) . . ?
C18 C17 C22 125.28(13) . . ?
C16 C17 C22 126.54(13) . . ?
C18 C17 Ru1 70.91(7) . . ?
C16 C17 Ru1 71.15(7) . . ?
C22 C17 Ru1 126.64(9) . . ?
C19 C18 C17 107.90(11) . . ?
C19 C18 C23 125.91(13) . . ?
C17 C18 C23 126.05(13) . . ?
C19 C18 Ru1 71.00(7) . . ?
C17 C18 Ru1 70.83(7) . . ?
C23 C18 Ru1 127.14(9) . . ?
C18 C19 C20 108.02(11) . . ?
C18 C19 C24 125.59(12) . . ?
C20 C19 C24 126.21(13) . . ?
C18 C19 Ru1 70.79(7) . . ?
C20 C19 Ru1 70.55(7) . . ?
C24 C19 Ru1 128.04(9) . . ?
C16 C20 C19 108.09(11) . . ?
C16 C20 C25 125.55(13) . . ?
C19 C20 C25 126.26(13) . . ?
C16 C20 Ru1 71.35(7) . . ?
C19 C20 Ru1 71.18(7) . . ?
C25 C20 Ru1 126.08(9) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F4 P1 F5 90.52(8) . . ?
F4 P1 F2 179.45(8) . . ?
F5 P1 F2 90.03(7) . . ?
F4 P1 F3 89.56(7) . . ?
F5 P1 F3 179.84(7) . . ?
F2 P1 F3 89.89(7) . . ?
F4 P1 F6 91.05(6) . . ?
F5 P1 F6 90.09(6) . . ?
F2 P1 F6 88.99(6) . . ?
F3 P1 F6 89.78(6) . . ?
F4 P1 F1 89.68(7) . . ?
F5 P1 F1 90.51(6) . . ?
F2 P1 F1 90.28(6) . . ?
F3 P1 F1 89.62(6) . . ?
F6 P1 F1 179.06(6) . . ?
Cl1S C1S Cl2S 111.19(9) . . ?
Cl1S C1S H1S1 109.4 . . ?
Cl2S C1S H1S1 109.4 . . ?
Cl1S C1S H1S2 109.4 . . ?
Cl2S C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 108.0 . . ?
Cl4S C2S Cl3S 111.45(9) . . ?
Cl4S C2S H2S1 109.3 . . ?
Cl3S C2S H2S1 109.3 . . ?
Cl4S C2S H2S2 109.3 . . ?
Cl3S C2S H2S2 109.3 . . ?
H2S1 C2S H2S2 108.0 . . ?

_refine_diff_density_max         0.618
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.054





#===END






####################################################################### 
# 
# 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_vv165
_database_code_depnum_ccdc_archive 'CCDC 2389178'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Br Fe N O2 S'
_chemical_formula_sum            'C26 H22 Br Fe N O2 S'
_chemical_formula_weight         548.26

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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6893(5)
_cell_length_b                   16.3022(6)
_cell_length_c                   11.2724(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.8680(10)
_cell_angle_gamma                90
_cell_volume                     2148.57(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.413
_cell_measurement_theta_max      29.98

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    2.684
_shelx_estimated_absorpt_T_min   0.399
_shelx_estimated_absorpt_T_max   0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            155310
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         30.001
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6250
_reflns_number_gt                5848
_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 vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0558P)²+1.3688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6250
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_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 0.33632(2) 0.61957(2) 0.63098(2) 0.02088(7) Uani 1 1 d . . . . .
Br1 Br 0.7071(2) 0.49387(18) 0.9645(3) 0.0522(5) Uani 0.647(8) 1 d . . P . .
Br2 Br 0.7399(2) 0.51487(11) 0.99169(12) 0.0326(3) Uani 0.353(8) 1 d . . P . .
S1 S 0.59621(3) 0.80733(2) 0.72791(4) 0.02333(8) Uani 1 1 d . . . . .
O1 O 0.55776(11) 0.84214(7) 0.60186(12) 0.0327(3) Uani 1 1 d . . . . .
O2 O 0.71298(11) 0.81829(8) 0.81454(14) 0.0373(3) Uani 1 1 d . . . . .
N1 N 0.57454(11) 0.70838(8) 0.71184(12) 0.0230(2) Uani 1 1 d . . . . .
C1 C 0.47584(12) 0.67433(9) 0.61377(13) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.37200(13) 0.71439(9) 0.53472(14) 0.0249(3) Uani 1 1 d . . . . .
H2 H 0.353358 0.770369 0.539728 0.030 Uiso 1 1 calc R U . . .
C3 C 0.30114(14) 0.65443(11) 0.44641(15) 0.0287(3) Uani 1 1 d . . . . .
H3 H 0.227533 0.664070 0.381350 0.034 Uiso 1 1 calc R U . . .
C4 C 0.35993(14) 0.57819(10) 0.47297(15) 0.0273(3) Uani 1 1 d . . . . .
H4 H 0.332067 0.528057 0.428990 0.033 Uiso 1 1 calc R U . . .
C5 C 0.46806(13) 0.58962(9) 0.57700(14) 0.0236(3) Uani 1 1 d . . . . .
H5 H 0.524427 0.548648 0.614834 0.028 Uiso 1 1 calc R U . . .
C6 C 0.34963(16) 0.63211(11) 0.81695(16) 0.0311(3) Uani 1 1 d . . . . .
H6 H 0.408746 0.660014 0.884207 0.037 Uiso 1 1 calc R U . . .
C7 C 0.34907(16) 0.54756(11) 0.78486(17) 0.0320(3) Uani 1 1 d . . . . .
H7 H 0.407807 0.509017 0.827399 0.038 Uiso 1 1 calc R U . . .
C8 C 0.24539(16) 0.53081(10) 0.67811(19) 0.0323(3) Uani 1 1 d . . . . .
H8 H 0.222877 0.479199 0.636851 0.039 Uiso 1 1 calc R U . . .
C9 C 0.18110(15) 0.60512(11) 0.64383(19) 0.0325(3) Uani 1 1 d . . . . .
H9 H 0.108371 0.611836 0.575715 0.039 Uiso 1 1 calc R U . . .
C10 C 0.24550(15) 0.66723(11) 0.72995(18) 0.0316(3) Uani 1 1 d . . . . .
H10 H 0.222904 0.722820 0.729570 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5093(2) 0.84432(13) 0.8048(2) 0.0420(4) Uani 1 1 d . . . . .
H11A H 0.523179 0.903118 0.821803 0.063 Uiso 1 1 calc R U . . .
H11B H 0.527305 0.815078 0.886261 0.063 Uiso 1 1 calc R U . . .
H11C H 0.428728 0.835452 0.749155 0.063 Uiso 1 1 calc R U . . .
C12 C 0.64232(13) 0.65289(9) 0.81651(14) 0.0233(3) Uani 1 1 d . . . . .
H12A H 0.590089 0.614574 0.834991 0.028 Uiso 1 1 calc R U . . .
H12B H 0.682699 0.685526 0.895256 0.028 Uiso 1 1 calc R U . . .
C13 C 0.72942(12) 0.60376(9) 0.78435(14) 0.0215(3) Uani 1 1 d . . . . .
C14 C 0.77727(12) 0.53212(9) 0.85047(14) 0.0222(3) Uani 1 1 d . . . . .
C15 C 0.86240(12) 0.48535(9) 0.82669(14) 0.0229(3) Uani 1 1 d . . . . .
C16 C 0.89374(13) 0.51701(10) 0.72647(16) 0.0264(3) Uani 1 1 d . . . . .
C17 C 0.84532(15) 0.58867(10) 0.65945(17) 0.0299(3) Uani 1 1 d . . . . .
H17 H 0.868534 0.608006 0.593841 0.036 Uiso 1 1 calc R U . . .
C18 C 0.76408(15) 0.63172(10) 0.68748(17) 0.0288(3) Uani 1 1 d . . . . .
H18 H 0.731669 0.680297 0.641110 0.035 Uiso 1 1 calc R U . . .
C19 C 0.91960(13) 0.41006(10) 0.89252(16) 0.0266(3) Uani 1 1 d . . . . .
C20 C 1.00116(16) 0.37221(12) 0.85232(19) 0.0358(4) Uani 1 1 d . . . . .
C21 C 1.02810(19) 0.40678(15) 0.7515(2) 0.0468(5) Uani 1 1 d . . . . .
H21 H 1.083037 0.380589 0.726291 0.056 Uiso 1 1 calc R U . . .
C22 C 0.97728(15) 0.47553(13) 0.69167(19) 0.0351(4) Uani 1 1 d . . . . .
H22 H 0.996894 0.497337 0.624792 0.042 Uiso 1 1 calc R U . . .
C23 C 0.9043(2) 0.37231(14) 0.9975(3) 0.0484(5) Uani 1 1 d . . . . .
H23 H 0.852120 0.396183 1.029297 0.058 Uiso 1 1 calc R U . . .
C24 C 0.9623(2) 0.30197(15) 1.0559(3) 0.0531(6) Uani 1 1 d . . . . .
H24 H 0.949211 0.278640 1.126162 0.064 Uiso 1 1 calc R U . . .
C25 C 1.03943(17) 0.26517(12) 1.0127(2) 0.0438(5) Uani 1 1 d . . . . .
H25 H 1.078628 0.216495 1.052023 0.053 Uiso 1 1 calc R U . . .
C26 C 1.05757(18) 0.29981(14) 0.9140(2) 0.0463(5) Uani 1 1 d . . . . .
H26 H 1.110424 0.274636 0.884431 0.056 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 C3 2.0320(16) . ?
Fe1 C4 2.0327(15) . ?
Fe1 C2 2.0381(15) . ?
Fe1 C10 2.0435(16) . ?
Fe1 C9 2.0439(17) . ?
Fe1 C8 2.0454(16) . ?
Fe1 C6 2.0469(16) . ?
Fe1 C5 2.0479(15) . ?
Fe1 C7 2.0481(16) . ?
Fe1 C1 2.0581(14) . ?
Br1 Br2 0.5337(16) . ?
Br1 C14 1.9295(17) . ?
Br2 C14 1.851(2) . ?
S1 O1 1.4283(13) . ?
S1 O2 1.4340(13) . ?
S1 N1 1.6347(13) . ?
S1 C11 1.7532(19) . ?
N1 C1 1.4223(18) . ?
N1 C12 1.4701(19) . ?
C1 C2 1.430(2) . ?
C1 C5 1.434(2) . ?
C2 C3 1.435(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.424(3) . ?
C6 C7 1.424(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.422(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.518(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.392(2) . ?
C13 C18 1.402(2) . ?
C14 C15 1.430(2) . ?
C15 C16 1.432(2) . ?
C15 C19 1.472(2) . ?
C16 C17 1.397(2) . ?
C16 C22 1.435(2) . ?
C17 C18 1.381(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C23 1.413(3) . ?
C19 C20 1.422(2) . ?
C20 C26 1.415(3) . ?
C20 C21 1.424(3) . ?
C21 C22 1.337(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.345(4) . ?
C25 H25 0.9500 . ?
C26 H26 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
C3 Fe1 C4 40.90(7) . . ?
C3 Fe1 C2 41.29(6) . . ?
C4 Fe1 C2 69.28(7) . . ?
C3 Fe1 C10 120.43(7) . . ?
C4 Fe1 C10 155.64(7) . . ?
C2 Fe1 C10 106.94(7) . . ?
C3 Fe1 C9 105.69(7) . . ?
C4 Fe1 C9 119.87(7) . . ?
C2 Fe1 C9 123.01(7) . . ?
C10 Fe1 C9 40.68(7) . . ?
C3 Fe1 C8 122.83(7) . . ?
C4 Fe1 C8 106.44(7) . . ?
C2 Fe1 C8 159.93(7) . . ?
C10 Fe1 C8 68.44(7) . . ?
C9 Fe1 C8 40.86(7) . . ?
C3 Fe1 C6 156.71(7) . . ?
C4 Fe1 C6 161.61(7) . . ?
C2 Fe1 C6 121.50(7) . . ?
C10 Fe1 C6 40.75(7) . . ?
C9 Fe1 C6 68.73(8) . . ?
C8 Fe1 C6 68.59(7) . . ?
C3 Fe1 C5 69.04(7) . . ?
C4 Fe1 C5 41.00(6) . . ?
C2 Fe1 C5 69.31(6) . . ?
C10 Fe1 C5 162.09(7) . . ?
C9 Fe1 C5 156.06(7) . . ?
C8 Fe1 C5 121.10(7) . . ?
C6 Fe1 C5 125.18(7) . . ?
C3 Fe1 C7 160.23(7) . . ?
C4 Fe1 C7 124.19(7) . . ?
C2 Fe1 C7 157.64(7) . . ?
C10 Fe1 C7 68.36(7) . . ?
C9 Fe1 C7 68.60(8) . . ?
C8 Fe1 C7 40.66(8) . . ?
C6 Fe1 C7 40.71(7) . . ?
C5 Fe1 C7 108.06(7) . . ?
C3 Fe1 C1 68.71(6) . . ?
C4 Fe1 C1 68.67(6) . . ?
C2 Fe1 C1 40.85(6) . . ?
C10 Fe1 C1 125.09(6) . . ?
C9 Fe1 C1 160.84(7) . . ?
C8 Fe1 C1 157.53(7) . . ?
C6 Fe1 C1 108.76(7) . . ?
C5 Fe1 C1 40.88(6) . . ?
C7 Fe1 C1 122.73(7) . . ?
Br2 Br1 C14 73.6(2) . . ?
Br1 Br2 C14 90.4(2) . . ?
O1 S1 O2 119.41(8) . . ?
O1 S1 N1 107.70(7) . . ?
O2 S1 N1 106.45(7) . . ?
O1 S1 C11 108.52(10) . . ?
O2 S1 C11 107.62(10) . . ?
N1 S1 C11 106.45(9) . . ?
C1 N1 C12 116.58(12) . . ?
C1 N1 S1 122.05(10) . . ?
C12 N1 S1 119.84(10) . . ?
N1 C1 C2 128.77(13) . . ?
N1 C1 C5 122.77(13) . . ?
C2 C1 C5 108.45(12) . . ?
N1 C1 Fe1 128.75(10) . . ?
C2 C1 Fe1 68.82(8) . . ?
C5 C1 Fe1 69.18(8) . . ?
C1 C2 C3 107.37(14) . . ?
C1 C2 Fe1 70.33(8) . . ?
C3 C2 Fe1 69.13(9) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
Fe1 C2 H2 125.8 . . ?
C4 C3 C2 108.28(14) . . ?
C4 C3 Fe1 69.58(9) . . ?
C2 C3 Fe1 69.58(8) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 126.6 . . ?
C3 C4 C5 108.49(13) . . ?
C3 C4 Fe1 69.52(9) . . ?
C5 C4 Fe1 70.07(8) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C5 C1 107.40(14) . . ?
C4 C5 Fe1 68.93(9) . . ?
C1 C5 Fe1 69.94(8) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe1 C5 H5 126.4 . . ?
C10 C6 C7 107.61(16) . . ?
C10 C6 Fe1 69.50(9) . . ?
C7 C6 Fe1 69.69(9) . . ?
C10 C6 H6 126.2 . . ?
C7 C6 H6 126.2 . . ?
Fe1 C6 H6 126.2 . . ?
C8 C7 C6 108.20(16) . . ?
C8 C7 Fe1 69.57(10) . . ?
C6 C7 Fe1 69.60(9) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.5 . . ?
C7 C8 C9 108.03(15) . . ?
C7 C8 Fe1 69.77(9) . . ?
C9 C8 Fe1 69.52(9) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.3 . . ?
C10 C9 C8 107.66(16) . . ?
C10 C9 Fe1 69.64(9) . . ?
C8 C9 Fe1 69.63(9) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 108.50(15) . . ?
C9 C10 Fe1 69.67(9) . . ?
C6 C10 Fe1 69.75(9) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 126.4 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 112.71(12) . . ?
N1 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 119.09(14) . . ?
C14 C13 C12 121.42(13) . . ?
C18 C13 C12 119.48(14) . . ?
C13 C14 C15 123.45(14) . . ?
C13 C14 Br2 112.56(11) . . ?
C15 C14 Br2 123.03(12) . . ?
C13 C14 Br1 114.19(11) . . ?
C15 C14 Br1 122.02(12) . . ?
Br2 C14 Br1 16.06(5) . . ?
C14 C15 C16 114.67(14) . . ?
C14 C15 C19 127.64(14) . . ?
C16 C15 C19 117.69(14) . . ?
C17 C16 C15 121.96(15) . . ?
C17 C16 C22 117.56(16) . . ?
C15 C16 C22 120.48(16) . . ?
C18 C17 C16 120.77(15) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 120.05(15) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C23 C19 C20 115.60(17) . . ?
C23 C19 C15 125.76(15) . . ?
C20 C19 C15 118.60(16) . . ?
C26 C20 C19 119.8(2) . . ?
C26 C20 C21 119.31(19) . . ?
C19 C20 C21 120.85(18) . . ?
C22 C21 C20 121.03(18) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C16 121.34(18) . . ?
C21 C22 H22 119.3 . . ?
C16 C22 H22 119.3 . . ?
C24 C23 C19 122.6(2) . . ?
C24 C23 H23 118.7 . . ?
C19 C23 H23 118.7 . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 118.66(19) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C20 122.7(2) . . ?
C25 C26 H26 118.7 . . ?
C20 C26 H26 118.7 . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.074


####################################################################### 
# 
# 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_vv172
_database_code_depnum_ccdc_archive 'CCDC 2389179'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 Fe N O2 S'
_chemical_formula_sum            'C26 H21 Fe N O2 S'
_chemical_formula_weight         467.35

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8319(3)
_cell_length_b                   9.5698(3)
_cell_length_c                   20.1927(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.2960(10)
_cell_angle_gamma                90
_cell_volume                     2059.45(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.858
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            36071
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4701
_reflns_number_gt                4586
_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 vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0261P)²+1.5837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4701
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.17032(2) 0.34072(2) 0.63927(2) 0.01272(6) Uani 1 1 d . . . . .
S1 S 0.36796(3) -0.05506(3) 0.59032(2) 0.01633(7) Uani 1 1 d . . . . .
O1 O 0.38565(11) -0.09473(11) 0.52417(5) 0.0277(2) Uani 1 1 d . . . . .
O2 O 0.28050(10) -0.13070(10) 0.62166(5) 0.0249(2) Uani 1 1 d . . . . .
C1 C 0.27935(11) 0.31757(13) 0.73118(6) 0.0138(2) Uani 1 1 d . . . . .
H1 H 0.299678 0.390184 0.763359 0.017 Uiso 1 1 calc R U . . .
C2 C 0.17238(11) 0.22774(13) 0.72484(6) 0.0149(2) Uani 1 1 d . . . . .
H2 H 0.111380 0.228623 0.753293 0.018 Uiso 1 1 calc R U . . .
C3 C 0.17203(11) 0.13681(13) 0.66903(6) 0.0140(2) Uani 1 1 d . . . . .
H3 H 0.110743 0.068031 0.652936 0.017 Uiso 1 1 calc R U . . .
C3A C 0.28143(11) 0.16898(12) 0.64202(6) 0.0130(2) Uani 1 1 d . . . . .
N4 N 0.32184(10) 0.10908(11) 0.58514(5) 0.0150(2) Uani 1 1 d . . . . .
C5 C 0.38929(13) 0.20966(14) 0.54906(6) 0.0185(3) Uani 1 1 d . . . . .
H5A H 0.326821 0.268198 0.519684 0.022 Uiso 1 1 calc R U . . .
H5B H 0.436723 0.156903 0.519663 0.022 Uiso 1 1 calc R U . . .
C5A C 0.47965(12) 0.30489(13) 0.59426(7) 0.0170(2) Uani 1 1 d . . . . .
C6 C 0.57204(13) 0.37187(15) 0.56478(7) 0.0216(3) Uani 1 1 d . . . . .
H6 H 0.584645 0.345290 0.521155 0.026 Uiso 1 1 calc R U . . .
C7 C 0.64387(13) 0.47567(15) 0.59922(8) 0.0233(3) Uani 1 1 d . . . . .
H7 H 0.699281 0.528146 0.577340 0.028 Uiso 1 1 calc R U . . .
C7A C 0.63625(12) 0.50518(14) 0.66666(7) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.71118(13) 0.61569(15) 0.70168(8) 0.0241(3) Uani 1 1 d . . . . .
H8 H 0.760405 0.672313 0.677792 0.029 Uiso 1 1 calc R U . . .
C9 C 0.71317(13) 0.64076(15) 0.76753(8) 0.0245(3) Uani 1 1 d . . . . .
H9 H 0.756472 0.720117 0.788308 0.029 Uiso 1 1 calc R U . . .
C9A C 0.65016(12) 0.54812(14) 0.80643(7) 0.0197(3) Uani 1 1 d . . . . .
C10 C 0.67097(13) 0.55917(15) 0.87725(8) 0.0237(3) Uani 1 1 d . . . . .
H10 H 0.718848 0.635158 0.898517 0.028 Uiso 1 1 calc R U . . .
C11 C 0.62325(13) 0.46202(16) 0.91603(7) 0.0240(3) Uani 1 1 d . . . . .
H11 H 0.636559 0.471657 0.963600 0.029 Uiso 1 1 calc R U . . .
C12 C 0.55472(13) 0.34858(14) 0.88457(7) 0.0202(3) Uani 1 1 d . . . . .
H12 H 0.523279 0.279668 0.911072 0.024 Uiso 1 1 calc R U . . .
C13 C 0.53256(12) 0.33625(13) 0.81524(7) 0.0162(2) Uani 1 1 d . . . . .
H13 H 0.487934 0.257213 0.794974 0.019 Uiso 1 1 calc R U . . .
C13A C 0.57444(11) 0.43788(13) 0.77383(7) 0.0157(2) Uani 1 1 d . . . . .
C13B C 0.55520(11) 0.42579(13) 0.70037(7) 0.0154(2) Uani 1 1 d . . . . .
C13C C 0.46502(11) 0.33635(12) 0.66020(6) 0.0143(2) Uani 1 1 d . . . . .
C13D C 0.35066(11) 0.27917(12) 0.68060(6) 0.0126(2) Uani 1 1 d . . . . .
C14 C 0.12858(14) 0.54902(14) 0.63011(8) 0.0245(3) Uani 1 1 d . . . . .
H14 H 0.161057 0.619909 0.661343 0.029 Uiso 1 1 calc R U . . .
C15 C 0.01776(14) 0.46946(16) 0.63090(8) 0.0272(3) Uani 1 1 d . . . . .
H15 H -0.036927 0.478001 0.662585 0.033 Uiso 1 1 calc R U . . .
C16 C 0.00366(14) 0.37484(16) 0.57568(8) 0.0278(3) Uani 1 1 d . . . . .
H16 H -0.062125 0.308834 0.563951 0.033 Uiso 1 1 calc R U . . .
C17 C 0.10501(15) 0.39656(16) 0.54139(7) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.119259 0.347420 0.502572 0.031 Uiso 1 1 calc R U . . .
C18 C 0.18166(14) 0.50425(15) 0.57489(7) 0.0240(3) Uani 1 1 d . . . . .
H18 H 0.255953 0.540062 0.562312 0.029 Uiso 1 1 calc R U . . .
C19 C 0.51490(16) -0.05892(19) 0.64397(10) 0.0390(4) Uani 1 1 d . . . . .
H19A H 0.507204 -0.018749 0.687685 0.058 Uiso 1 1 calc R U . . .
H19B H 0.575427 -0.004363 0.623955 0.058 Uiso 1 1 calc R U . . .
H19C H 0.543973 -0.155810 0.650160 0.058 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 2.0260(12) . ?
Fe1 C3A 2.0320(12) . ?
Fe1 C2 2.0350(12) . ?
Fe1 C3 2.0410(12) . ?
Fe1 C15 2.0438(14) . ?
Fe1 C14 2.0451(14) . ?
Fe1 C16 2.0459(14) . ?
Fe1 C17 2.0476(14) . ?
Fe1 C18 2.0522(14) . ?
Fe1 C13D 2.0680(12) . ?
S1 O2 1.4270(10) . ?
S1 O1 1.4340(10) . ?
S1 N4 1.6459(11) . ?
S1 C19 1.7584(16) . ?
C1 C2 1.4299(17) . ?
C1 C13D 1.4342(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.4233(17) . ?
C2 H2 0.9500 . ?
C3 C3A 1.4239(17) . ?
C3 H3 0.9500 . ?
C3A N4 1.4209(15) . ?
C3A C13D 1.4395(17) . ?
N4 C5 1.4770(16) . ?
C5 C5A 1.5173(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5A C13C 1.4015(18) . ?
C5A C6 1.4069(18) . ?
C6 C7 1.372(2) . ?
C6 H6 0.9500 . ?
C7 C7A 1.408(2) . ?
C7 H7 0.9500 . ?
C7A C13B 1.4229(18) . ?
C7A C8 1.4395(19) . ?
C8 C9 1.348(2) . ?
C8 H8 0.9500 . ?
C9 C9A 1.435(2) . ?
C9 H9 0.9500 . ?
C9A C10 1.411(2) . ?
C9A C13A 1.4234(17) . ?
C10 C11 1.374(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3825(19) . ?
C12 H12 0.9500 . ?
C13 C13A 1.4093(18) . ?
C13 H13 0.9500 . ?
C13A C13B 1.4653(18) . ?
C13B C13C 1.4357(17) . ?
C13C C13D 1.4785(16) . ?
C14 C18 1.409(2) . ?
C14 C15 1.424(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.423(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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 C3A 68.96(5) . . ?
C1 Fe1 C2 41.23(5) . . ?
C3A Fe1 C2 68.32(5) . . ?
C1 Fe1 C3 69.67(5) . . ?
C3A Fe1 C3 40.93(5) . . ?
C2 Fe1 C3 40.87(5) . . ?
C1 Fe1 C15 118.17(6) . . ?
C3A Fe1 C15 162.94(6) . . ?
C2 Fe1 C15 106.05(6) . . ?
C3 Fe1 C15 124.43(6) . . ?
C1 Fe1 C14 105.83(5) . . ?
C3A Fe1 C14 155.66(6) . . ?
C2 Fe1 C14 124.29(6) . . ?
C3 Fe1 C14 161.59(6) . . ?
C15 Fe1 C14 40.76(6) . . ?
C1 Fe1 C16 153.75(6) . . ?
C3A Fe1 C16 126.73(6) . . ?
C2 Fe1 C16 119.49(6) . . ?
C3 Fe1 C16 107.34(6) . . ?
C15 Fe1 C16 40.73(6) . . ?
C14 Fe1 C16 68.39(6) . . ?
C1 Fe1 C17 163.14(6) . . ?
C3A Fe1 C17 109.77(5) . . ?
C2 Fe1 C17 155.19(6) . . ?
C3 Fe1 C17 121.14(6) . . ?
C15 Fe1 C17 68.17(6) . . ?
C14 Fe1 C17 68.02(6) . . ?
C16 Fe1 C17 40.42(7) . . ?
C1 Fe1 C18 124.93(6) . . ?
C3A Fe1 C18 122.13(6) . . ?
C2 Fe1 C18 161.85(6) . . ?
C3 Fe1 C18 156.53(6) . . ?
C15 Fe1 C18 68.10(6) . . ?
C14 Fe1 C18 40.24(6) . . ?
C16 Fe1 C18 68.08(6) . . ?
C17 Fe1 C18 40.45(6) . . ?
C1 Fe1 C13D 41.00(5) . . ?
C3A Fe1 C13D 41.10(5) . . ?
C2 Fe1 C13D 68.89(5) . . ?
C3 Fe1 C13D 69.55(5) . . ?
C15 Fe1 C13D 153.71(6) . . ?
C14 Fe1 C13D 119.46(5) . . ?
C16 Fe1 C13D 164.28(6) . . ?
C17 Fe1 C13D 127.04(6) . . ?
C18 Fe1 C13D 108.28(5) . . ?
O2 S1 O1 119.25(7) . . ?
O2 S1 N4 107.11(6) . . ?
O1 S1 N4 106.45(6) . . ?
O2 S1 C19 108.40(8) . . ?
O1 S1 C19 108.14(8) . . ?
N4 S1 C19 106.87(7) . . ?
C2 C1 C13D 108.25(11) . . ?
C2 C1 Fe1 69.72(7) . . ?
C13D C1 Fe1 71.07(7) . . ?
C2 C1 H1 125.9 . . ?
C13D C1 H1 125.9 . . ?
Fe1 C1 H1 124.9 . . ?
C3 C2 C1 109.02(11) . . ?
C3 C2 Fe1 69.79(7) . . ?
C1 C2 Fe1 69.05(7) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe1 C2 H2 127.3 . . ?
C2 C3 C3A 106.65(11) . . ?
C2 C3 Fe1 69.34(7) . . ?
C3A C3 Fe1 69.20(7) . . ?
C2 C3 H3 126.7 . . ?
C3A C3 H3 126.7 . . ?
Fe1 C3 H3 126.3 . . ?
N4 C3A C3 128.32(11) . . ?
N4 C3A C13D 121.81(11) . . ?
C3 C3A C13D 109.86(11) . . ?
N4 C3A Fe1 124.81(8) . . ?
C3 C3A Fe1 69.88(7) . . ?
C13D C3A Fe1 70.79(7) . . ?
C3A N4 C5 112.76(10) . . ?
C3A N4 S1 117.88(8) . . ?
C5 N4 S1 118.81(9) . . ?
N4 C5 C5A 114.67(10) . . ?
N4 C5 H5A 108.6 . . ?
C5A C5 H5A 108.6 . . ?
N4 C5 H5B 108.6 . . ?
C5A C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C13C C5A C6 120.92(12) . . ?
C13C C5A C5 122.02(11) . . ?
C6 C5A C5 116.76(12) . . ?
C7 C6 C5A 119.82(13) . . ?
C7 C6 H6 120.1 . . ?
C5A C6 H6 120.1 . . ?
C6 C7 C7A 120.64(12) . . ?
C6 C7 H7 119.7 . . ?
C7A C7 H7 119.7 . . ?
C7 C7A C13B 120.24(12) . . ?
C7 C7A C8 119.81(13) . . ?
C13B C7A C8 119.95(13) . . ?
C9 C8 C7A 121.58(13) . . ?
C9 C8 H8 119.2 . . ?
C7A C8 H8 119.2 . . ?
C8 C9 C9A 120.32(13) . . ?
C8 C9 H9 119.8 . . ?
C9A C9 H9 119.8 . . ?
C10 C9A C13A 119.91(13) . . ?
C10 C9A C9 120.18(13) . . ?
C13A C9A C9 119.72(13) . . ?
C11 C10 C9A 121.22(13) . . ?
C11 C10 H10 119.4 . . ?
C9A C10 H10 119.4 . . ?
C10 C11 C12 119.23(13) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.47(13) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C13A 121.72(12) . . ?
C12 C13 H13 119.1 . . ?
C13A C13 H13 119.1 . . ?
C13 C13A C9A 117.20(12) . . ?
C13 C13A C13B 122.92(11) . . ?
C9A C13A C13B 119.52(12) . . ?
C7A C13B C13C 117.63(12) . . ?
C7A C13B C13A 116.99(12) . . ?
C13C C13B C13A 125.33(11) . . ?
C5A C13C C13B 118.93(11) . . ?
C5A C13C C13D 115.33(11) . . ?
C13B C13C C13D 125.63(11) . . ?
C1 C13D C3A 106.16(10) . . ?
C1 C13D C13C 133.50(11) . . ?
C3A C13D C13C 120.11(11) . . ?
C1 C13D Fe1 67.93(7) . . ?
C3A C13D Fe1 68.11(7) . . ?
C13C C13D Fe1 124.07(8) . . ?
C18 C14 C15 108.08(13) . . ?
C18 C14 Fe1 70.15(8) . . ?
C15 C14 Fe1 69.57(8) . . ?
C18 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Fe1 C14 H14 125.9 . . ?
C16 C15 C14 107.70(13) . . ?
C16 C15 Fe1 69.71(8) . . ?
C14 C15 Fe1 69.67(8) . . ?
C16 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
Fe1 C15 H15 126.0 . . ?
C17 C16 C15 107.83(13) . . ?
C17 C16 Fe1 69.86(8) . . ?
C15 C16 Fe1 69.56(8) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
Fe1 C16 H16 126.1 . . ?
C16 C17 C18 108.24(13) . . ?
C16 C17 Fe1 69.72(8) . . ?
C18 C17 Fe1 69.95(8) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Fe1 C17 H17 126.0 . . ?
C14 C18 C17 108.16(13) . . ?
C14 C18 Fe1 69.61(8) . . ?
C17 C18 Fe1 69.61(8) . . ?
C14 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
Fe1 C18 H18 126.4 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.049


####################################################################### 
# 
# 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_vv66
_database_code_depnum_ccdc_archive 'CCDC 2389175'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H17 Fe N O2 S, 0.25(C4 H8 O)'
_chemical_formula_sum            'C19 H19 Fe N O2.25 S'
_chemical_formula_weight         385.26

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7505(3)
_cell_length_b                   12.2238(2)
_cell_length_c                   17.1904(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.6050(10)
_cell_angle_gamma                90
_cell_volume                     3253.15(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9748
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.069
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            49254
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7452
_reflns_number_gt                7196
_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 vV6.2.14'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0298P)²+3.6818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7452
_refine_ls_number_parameters     450
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.67112(2) 0.23798(2) 0.79535(2) 0.01193(6) Uani 1 1 d . . . . .
S1 S 0.80783(2) 0.18406(3) 0.58636(2) 0.01399(8) Uani 1 1 d . . . . .
O1 O 0.72471(8) 0.20210(11) 0.53792(7) 0.0219(2) Uani 1 1 d . . . . .
O2 O 0.85427(8) 0.08610(10) 0.57518(7) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.68780(11) 0.39865(12) 0.77326(9) 0.0170(3) Uani 1 1 d . . . . .
H1 H 0.686640 0.456708 0.809793 0.020 Uiso 1 1 calc R U . . .
C2 C 0.61534(11) 0.35619(13) 0.71975(9) 0.0188(3) Uani 1 1 d . . . . .
H2 H 0.557720 0.382350 0.713936 0.023 Uiso 1 1 calc R U . . .
C3 C 0.64348(10) 0.26775(13) 0.67619(9) 0.0159(3) Uani 1 1 d . . . . .
H3 H 0.608381 0.224200 0.637162 0.019 Uiso 1 1 calc R U . . .
C3A C 0.73430(10) 0.25766(12) 0.70266(8) 0.0128(3) Uani 1 1 d . . . . .
N4 N 0.79374(8) 0.18232(10) 0.67888(7) 0.0127(2) Uani 1 1 d . . . . .
C5 C 0.87015(9) 0.16020(12) 0.74195(9) 0.0145(3) Uani 1 1 d . . . . .
H5A H 0.915416 0.124828 0.717604 0.017 Uiso 1 1 calc R U . . .
H5B H 0.853138 0.107793 0.780222 0.017 Uiso 1 1 calc R U . . .
C5A C 0.90826(10) 0.26093(13) 0.78656(9) 0.0157(3) Uani 1 1 d . . . . .
C6 C 0.99519(11) 0.26403(15) 0.82136(10) 0.0219(3) Uani 1 1 d . . . . .
H6 H 1.032487 0.206159 0.812394 0.026 Uiso 1 1 calc R U . . .
C7 C 1.02773(11) 0.35198(17) 0.86942(10) 0.0272(4) Uani 1 1 d . . . . .
H7 H 1.086691 0.352655 0.894680 0.033 Uiso 1 1 calc R U . . .
C8 C 0.97409(12) 0.43857(16) 0.88042(10) 0.0273(4) Uani 1 1 d . . . . .
H8 H 0.996838 0.499160 0.912156 0.033 Uiso 1 1 calc R U . . .
C9 C 0.88738(11) 0.43699(14) 0.84526(10) 0.0213(3) Uani 1 1 d . . . . .
H9 H 0.851097 0.496885 0.852267 0.026 Uiso 1 1 calc R U . . .
C9A C 0.85349(10) 0.34712(13) 0.79951(9) 0.0156(3) Uani 1 1 d . . . . .
C9B C 0.76261(10) 0.33839(12) 0.76225(9) 0.0139(3) Uani 1 1 d . . . . .
C10 C 0.65808(12) 0.23522(14) 0.91107(10) 0.0230(3) Uani 1 1 d . . . . .
H10 H 0.664248 0.296106 0.946002 0.028 Uiso 1 1 calc R U . . .
C11 C 0.58028(12) 0.20061(15) 0.86197(11) 0.0248(4) Uani 1 1 d . . . . .
H11 H 0.525243 0.234038 0.858384 0.030 Uiso 1 1 calc R U . . .
C12 C 0.59922(12) 0.10705(14) 0.81909(11) 0.0237(3) Uani 1 1 d . . . . .
H12 H 0.559044 0.067211 0.781613 0.028 Uiso 1 1 calc R U . . .
C13 C 0.68862(11) 0.08350(13) 0.84200(10) 0.0201(3) Uani 1 1 d . . . . .
H13 H 0.718712 0.025034 0.822764 0.024 Uiso 1 1 calc R U . . .
C14 C 0.72517(11) 0.16310(14) 0.89896(9) 0.0206(3) Uani 1 1 d . . . . .
H14 H 0.783985 0.167230 0.924352 0.025 Uiso 1 1 calc R U . . .
C15 C 0.87452(12) 0.29709(15) 0.57581(11) 0.0253(4) Uani 1 1 d . . . . .
H15A H 0.884817 0.300047 0.521337 0.038 Uiso 1 1 calc R U . . .
H15B H 0.929762 0.289354 0.612405 0.038 Uiso 1 1 calc R U . . .
H15C H 0.845993 0.364639 0.587828 0.038 Uiso 1 1 calc R U . . .
Fe2 Fe 0.19006(2) 0.50779(2) 0.65600(2) 0.01080(6) Uani 1 1 d . . . . .
S2 S 0.41809(2) 0.47989(3) 0.85900(2) 0.01256(8) Uani 1 1 d . . . . .
O21 O 0.46744(7) 0.49657(10) 0.79776(7) 0.0207(2) Uani 1 1 d . . . . .
O22 O 0.43202(7) 0.38263(9) 0.90643(7) 0.0185(2) Uani 1 1 d . . . . .
C21 C 0.20584(10) 0.67338(12) 0.66957(9) 0.0153(3) Uani 1 1 d . . . . .
H21 H 0.163717 0.727445 0.650782 0.018 Uiso 1 1 calc R U . . .
C22 C 0.26819(10) 0.62968(13) 0.62722(9) 0.0171(3) Uani 1 1 d . . . . .
H22 H 0.275239 0.651057 0.575662 0.020 Uiso 1 1 calc R U . . .
C23 C 0.31823(10) 0.54850(13) 0.67518(9) 0.0155(3) Uani 1 1 d . . . . .
H23 H 0.363321 0.505479 0.661115 0.019 Uiso 1 1 calc R U . . .
C23A C 0.28754(9) 0.54451(12) 0.74797(8) 0.0126(3) Uani 1 1 d . . . . .
N24 N 0.31578(8) 0.47749(11) 0.81530(7) 0.0127(2) Uani 1 1 d . . . . .
C25 C 0.24993(9) 0.46164(12) 0.86586(9) 0.0137(3) Uani 1 1 d . . . . .
H25A H 0.278819 0.433717 0.918123 0.016 Uiso 1 1 calc R U . . .
H25B H 0.208247 0.405318 0.841407 0.016 Uiso 1 1 calc R U . . .
C25A C 0.20081(9) 0.56488(12) 0.87808(9) 0.0131(3) Uani 1 1 d . . . . .
C26 C 0.17255(10) 0.58407(13) 0.94899(9) 0.0165(3) Uani 1 1 d . . . . .
H26 H 0.188911 0.535702 0.992416 0.020 Uiso 1 1 calc R U . . .
C27 C 0.12018(10) 0.67433(14) 0.95640(10) 0.0191(3) Uani 1 1 d . . . . .
H27 H 0.100960 0.687171 1.004842 0.023 Uiso 1 1 calc R U . . .
C28 C 0.09618(10) 0.74528(13) 0.89309(10) 0.0193(3) Uani 1 1 d . . . . .
H28 H 0.059391 0.805523 0.897904 0.023 Uiso 1 1 calc R U . . .
C29 C 0.12583(10) 0.72845(13) 0.82263(9) 0.0169(3) Uani 1 1 d . . . . .
H29 H 0.110178 0.777973 0.779801 0.020 Uiso 1 1 calc R U . . .
C29A C 0.17862(9) 0.63873(12) 0.81480(9) 0.0130(3) Uani 1 1 d . . . . .
C29B C 0.21820(9) 0.62110(12) 0.74542(8) 0.0128(3) Uani 1 1 d . . . . .
C30 C 0.06582(10) 0.48090(13) 0.59818(9) 0.0162(3) Uani 1 1 d . . . . .
H30 H 0.022973 0.535144 0.582144 0.019 Uiso 1 1 calc R U . . .
C31 C 0.12571(10) 0.44051(13) 0.55228(9) 0.0164(3) Uani 1 1 d . . . . .
H31 H 0.129745 0.463055 0.500202 0.020 Uiso 1 1 calc R U . . .
C32 C 0.17855(10) 0.36034(13) 0.59816(9) 0.0170(3) Uani 1 1 d . . . . .
H32 H 0.223945 0.320165 0.582015 0.020 Uiso 1 1 calc R U . . .
C33 C 0.15132(10) 0.35103(12) 0.67247(9) 0.0167(3) Uani 1 1 d . . . . .
H33 H 0.175401 0.303594 0.714556 0.020 Uiso 1 1 calc R U . . .
C34 C 0.08159(10) 0.42541(13) 0.67260(9) 0.0169(3) Uani 1 1 d . . . . .
H34 H 0.051018 0.436158 0.714748 0.020 Uiso 1 1 calc R U . . .
C35 C 0.43150(11) 0.59290(13) 0.92345(10) 0.0200(3) Uani 1 1 d . . . . .
H35A H 0.491997 0.597487 0.950120 0.030 Uiso 1 1 calc R U . . .
H35B H 0.394460 0.584137 0.963005 0.030 Uiso 1 1 calc R U . . .
H35C H 0.415528 0.660040 0.893118 0.030 Uiso 1 1 calc R U . . .
O1S_1 O 0.4716(3) 0.5182(3) 0.5775(2) 0.0562(9) Uani 0.5 1 d D U P . .
C1S_1 C 0.5551(7) 0.5411(18) 0.5549(10) 0.0529(15) Uani 0.5 1 d D U P . .
H1SA_1 H 0.598057 0.530604 0.604139 0.064 Uiso 0.5 1 d R U P . .
H1SB_1 H 0.556120 0.619762 0.541238 0.064 Uiso 0.5 1 d R U P . .
C2S_1 C 0.5588(6) 0.4587(14) 0.4913(8) 0.067(2) Uani 0.5 1 d D U P . .
H2SA_1 H 0.593049 0.393051 0.510725 0.081 Uiso 0.5 1 d R U P . .
H2SB_1 H 0.590020 0.504622 0.458432 0.081 Uiso 0.5 1 d R U P . .
C3S_1 C 0.4668(6) 0.4573(19) 0.4447(10) 0.0529(15) Uani 0.5 1 d D U P . .
H3SA_1 H 0.453952 0.471058 0.386988 0.064 Uiso 0.5 1 d R U P . .
H3SB_1 H 0.445960 0.384482 0.458016 0.064 Uiso 0.5 1 d R U P . .
C4S_1 C 0.4155(7) 0.5177(14) 0.4963(8) 0.067(2) Uani 0.5 1 d D U P . .
HS4A_1 H 0.446068 0.586012 0.487358 0.081 Uiso 0.5 1 d R U P . .
HS4B_1 H 0.352417 0.531216 0.485404 0.081 Uiso 0.5 1 d R U P . .


_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 2.0266(15) . ?
Fe1 C2 2.0319(16) . ?
Fe1 C10 2.0373(16) . ?
Fe1 C3A 2.0421(15) . ?
Fe1 C11 2.0422(16) . ?
Fe1 C14 2.0437(16) . ?
Fe1 C12 2.0447(16) . ?
Fe1 C3 2.0470(15) . ?
Fe1 C13 2.0503(16) . ?
Fe1 C9B 2.0515(15) . ?
S1 O1 1.4334(12) . ?
S1 O2 1.4345(12) . ?
S1 N4 1.6459(12) . ?
S1 C15 1.7650(17) . ?
C1 C2 1.425(2) . ?
C1 C9B 1.432(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.431(2) . ?
C2 H2 0.9500 . ?
C3 C3A 1.424(2) . ?
C3 H3 0.9500 . ?
C3A N4 1.4257(19) . ?
C3A C9B 1.433(2) . ?
N4 C5 1.4889(18) . ?
C5 C5A 1.515(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5A C6 1.390(2) . ?
C5A C9A 1.405(2) . ?
C6 C7 1.395(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C9A 1.398(2) . ?
C9 H9 0.9500 . ?
C9A C9B 1.460(2) . ?
C10 C11 1.419(3) . ?
C10 C14 1.421(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.422(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.420(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.425(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Fe2 C23A 2.0409(14) . ?
Fe2 C23 2.0462(15) . ?
Fe2 C33 2.0464(15) . ?
Fe2 C21 2.0474(15) . ?
Fe2 C34 2.0478(15) . ?
Fe2 C22 2.0502(16) . ?
Fe2 C32 2.0503(15) . ?
Fe2 C30 2.0516(15) . ?
Fe2 C31 2.0535(15) . ?
Fe2 C29B 2.0560(14) . ?
S2 O21 1.4337(12) . ?
S2 O22 1.4354(12) . ?
S2 N24 1.6482(12) . ?
S2 C35 1.7590(16) . ?
C21 C22 1.429(2) . ?
C21 C29B 1.433(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.431(2) . ?
C22 H22 0.9500 . ?
C23 C23A 1.423(2) . ?
C23 H23 0.9500 . ?
C23A N24 1.4210(18) . ?
C23A C29B 1.433(2) . ?
N24 C25 1.4834(18) . ?
C25 C25A 1.515(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25A C26 1.392(2) . ?
C25A C29A 1.407(2) . ?
C26 C27 1.397(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 C29A 1.398(2) . ?
C29 H29 0.9500 . ?
C29A C29B 1.460(2) . ?
C30 C31 1.425(2) . ?
C30 C34 1.429(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.426(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.425(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.426(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O1S_1 C3S_1 1.146(14) 3_666 ?
O1S_1 C2S_1 1.225(14) 3_666 ?
O1S_1 C1S_1 1.466(11) . ?
O1S_1 C4S_1 1.510(11) . ?
O1S_1 H2SB_1 1.087(10) 3_666 ?
C1S_1 C3S_1 0.347(18) 3_666 ?
C1S_1 C4S_1 1.29(3) 3_666 ?
C1S_1 C2S_1 1.495(11) . ?
C1S_1 C2S_1 1.823(16) 3_666 ?
C1S_1 H1SA_1 0.9900 . ?
C1S_1 H1SB_1 0.9900 . ?
C2S_1 C4S_1 0.51(2) 3_666 ?
C2S_1 C3S_1 1.521(13) . ?
C2S_1 C3S_1 1.61(3) 3_666 ?
C2S_1 H2SA_1 0.9900 . ?
C2S_1 H2SB_1 0.9900 . ?
C2S_1 HS4A_1 0.67(3) 3_666 ?
C3S_1 C4S_1 1.499(10) . ?
C3S_1 C4S_1 1.967(14) 3_666 ?
C3S_1 H3SA_1 0.9900 . ?
C3S_1 H3SB_1 0.9900 . ?
C4S_1 HS4A_1 0.9900 . ?
C4S_1 HS4B_1 0.9900 . ?

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 C2 41.12(7) . . ?
C1 Fe1 C10 103.82(7) . . ?
C2 Fe1 C10 121.80(7) . . ?
C1 Fe1 C3A 68.97(6) . . ?
C2 Fe1 C3A 68.44(6) . . ?
C10 Fe1 C3A 156.20(7) . . ?
C1 Fe1 C11 116.76(7) . . ?
C2 Fe1 C11 104.64(7) . . ?
C10 Fe1 C11 40.69(8) . . ?
C3A Fe1 C11 162.97(7) . . ?
C1 Fe1 C14 123.35(7) . . ?
C2 Fe1 C14 159.66(7) . . ?
C10 Fe1 C14 40.74(7) . . ?
C3A Fe1 C14 123.24(6) . . ?
C11 Fe1 C14 68.50(7) . . ?
C1 Fe1 C12 153.07(7) . . ?
C2 Fe1 C12 119.61(7) . . ?
C10 Fe1 C12 68.48(7) . . ?
C3A Fe1 C12 127.96(7) . . ?
C11 Fe1 C12 40.71(7) . . ?
C14 Fe1 C12 68.45(7) . . ?
C1 Fe1 C3 69.59(6) . . ?
C2 Fe1 C3 41.08(6) . . ?
C10 Fe1 C3 159.88(7) . . ?
C3A Fe1 C3 40.77(6) . . ?
C11 Fe1 C3 123.99(7) . . ?
C14 Fe1 C3 158.36(7) . . ?
C12 Fe1 C3 108.37(7) . . ?
C1 Fe1 C13 162.39(7) . . ?
C2 Fe1 C13 156.39(7) . . ?
C10 Fe1 C13 68.49(6) . . ?
C3A Fe1 C13 111.34(6) . . ?
C11 Fe1 C13 68.42(7) . . ?
C14 Fe1 C13 40.73(7) . . ?
C12 Fe1 C13 40.58(7) . . ?
C3 Fe1 C13 122.93(7) . . ?
C1 Fe1 C9B 41.09(6) . . ?
C2 Fe1 C9B 68.91(6) . . ?
C10 Fe1 C9B 118.88(7) . . ?
C3A Fe1 C9B 40.99(6) . . ?
C11 Fe1 C9B 152.85(7) . . ?
C14 Fe1 C9B 107.97(6) . . ?
C12 Fe1 C9B 165.19(7) . . ?
C3 Fe1 C9B 69.33(6) . . ?
C13 Fe1 C9B 127.50(6) . . ?
O1 S1 O2 118.97(7) . . ?
O1 S1 N4 106.99(7) . . ?
O2 S1 N4 106.35(7) . . ?
O1 S1 C15 108.48(9) . . ?
O2 S1 C15 108.18(8) . . ?
N4 S1 C15 107.34(8) . . ?
C2 C1 C9B 107.94(13) . . ?
C2 C1 Fe1 69.64(9) . . ?
C9B C1 Fe1 70.38(8) . . ?
C2 C1 H1 126.0 . . ?
C9B C1 H1 126.0 . . ?
Fe1 C1 H1 125.5 . . ?
C1 C2 C3 108.94(14) . . ?
C1 C2 Fe1 69.24(9) . . ?
C3 C2 Fe1 70.03(9) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
Fe1 C2 H2 126.8 . . ?
C3A C3 C2 106.72(13) . . ?
C3A C3 Fe1 69.43(8) . . ?
C2 C3 Fe1 68.90(9) . . ?
C3A C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
Fe1 C3 H3 126.6 . . ?
C3 C3A N4 129.66(13) . . ?
C3 C3A C9B 109.32(13) . . ?
N4 C3A C9B 121.02(13) . . ?
C3 C3A Fe1 69.80(8) . . ?
N4 C3A Fe1 125.99(10) . . ?
C9B C3A Fe1 69.86(8) . . ?
C3A N4 C5 113.20(12) . . ?
C3A N4 S1 118.76(10) . . ?
C5 N4 S1 118.12(10) . . ?
N4 C5 C5A 114.38(12) . . ?
N4 C5 H5A 108.7 . . ?
C5A C5 H5A 108.7 . . ?
N4 C5 H5B 108.7 . . ?
C5A C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5A C9A 119.75(15) . . ?
C6 C5A C5 120.46(15) . . ?
C9A C5A C5 119.48(14) . . ?
C5A C6 C7 120.09(17) . . ?
C5A C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.11(16) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 120.30(16) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C9A 119.93(17) . . ?
C8 C9 H9 120.0 . . ?
C9A C9 H9 120.0 . . ?
C9 C9A C5A 119.75(15) . . ?
C9 C9A C9B 123.08(15) . . ?
C5A C9A C9B 117.16(13) . . ?
C1 C9B C3A 107.06(13) . . ?
C1 C9B C9A 131.96(14) . . ?
C3A C9B C9A 120.98(14) . . ?
C1 C9B Fe1 68.52(9) . . ?
C3A C9B Fe1 69.16(8) . . ?
C9A C9B Fe1 127.15(10) . . ?
C11 C10 C14 108.19(15) . . ?
C11 C10 Fe1 69.84(9) . . ?
C14 C10 Fe1 69.87(9) . . ?
C11 C10 H10 125.9 . . ?
C14 C10 H10 125.9 . . ?
Fe1 C10 H10 126.0 . . ?
C10 C11 C12 107.92(15) . . ?
C10 C11 Fe1 69.47(9) . . ?
C12 C11 Fe1 69.74(9) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
Fe1 C11 H11 126.3 . . ?
C13 C12 C11 108.13(15) . . ?
C13 C12 Fe1 69.92(9) . . ?
C11 C12 Fe1 69.55(10) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
Fe1 C12 H12 126.2 . . ?
C12 C13 C14 107.87(15) . . ?
C12 C13 Fe1 69.50(9) . . ?
C14 C13 Fe1 69.39(9) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
Fe1 C13 H13 126.6 . . ?
C10 C14 C13 107.89(15) . . ?
C10 C14 Fe1 69.39(9) . . ?
C13 C14 Fe1 69.89(9) . . ?
C10 C14 H14 126.1 . . ?
C13 C14 H14 126.1 . . ?
Fe1 C14 H14 126.2 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23A Fe2 C23 40.75(6) . . ?
C23A Fe2 C33 107.44(6) . . ?
C23 Fe2 C33 121.05(6) . . ?
C23A Fe2 C21 68.65(6) . . ?
C23 Fe2 C21 69.25(6) . . ?
C33 Fe2 C21 160.56(6) . . ?
C23A Fe2 C34 121.88(6) . . ?
C23 Fe2 C34 157.04(6) . . ?
C33 Fe2 C34 40.77(6) . . ?
C21 Fe2 C34 123.86(6) . . ?
C23A Fe2 C22 68.14(6) . . ?
C23 Fe2 C22 40.88(6) . . ?
C33 Fe2 C22 157.13(7) . . ?
C21 Fe2 C22 40.83(6) . . ?
C34 Fe2 C22 160.77(6) . . ?
C23A Fe2 C32 123.77(6) . . ?
C23 Fe2 C32 106.77(6) . . ?
C33 Fe2 C32 40.71(6) . . ?
C21 Fe2 C32 157.28(6) . . ?
C34 Fe2 C32 68.51(6) . . ?
C22 Fe2 C32 121.69(7) . . ?
C23A Fe2 C30 157.67(6) . . ?
C23 Fe2 C30 160.36(6) . . ?
C33 Fe2 C30 68.59(6) . . ?
C21 Fe2 C30 107.37(6) . . ?
C34 Fe2 C30 40.80(6) . . ?
C22 Fe2 C30 124.12(6) . . ?
C32 Fe2 C30 68.47(6) . . ?
C23A Fe2 C31 160.29(6) . . ?
C23 Fe2 C31 123.50(6) . . ?
C33 Fe2 C31 68.47(6) . . ?
C21 Fe2 C31 121.67(6) . . ?
C34 Fe2 C31 68.47(6) . . ?
C22 Fe2 C31 107.69(6) . . ?
C32 Fe2 C31 40.67(6) . . ?
C30 Fe2 C31 40.62(6) . . ?
C23A Fe2 C29B 40.95(6) . . ?
C23 Fe2 C29B 69.22(6) . . ?
C33 Fe2 C29B 123.79(6) . . ?
C21 Fe2 C29B 40.87(6) . . ?
C34 Fe2 C29B 107.32(6) . . ?
C22 Fe2 C29B 68.55(6) . . ?
C32 Fe2 C29B 160.47(6) . . ?
C30 Fe2 C29B 121.68(6) . . ?
C31 Fe2 C29B 157.36(6) . . ?
O21 S2 O22 119.21(7) . . ?
O21 S2 N24 106.54(7) . . ?
O22 S2 N24 106.18(7) . . ?
O21 S2 C35 109.41(8) . . ?
O22 S2 C35 107.74(7) . . ?
N24 S2 C35 107.16(7) . . ?
C22 C21 C29B 107.81(13) . . ?
C22 C21 Fe2 69.69(9) . . ?
C29B C21 Fe2 69.89(8) . . ?
C22 C21 H21 126.1 . . ?
C29B C21 H21 126.1 . . ?
Fe2 C21 H21 125.9 . . ?
C21 C22 C23 108.85(13) . . ?
C21 C22 Fe2 69.48(9) . . ?
C23 C22 Fe2 69.41(9) . . ?
C21 C22 H22 125.6 . . ?
C23 C22 H22 125.6 . . ?
Fe2 C22 H22 127.1 . . ?
C23A C23 C22 106.87(13) . . ?
C23A C23 Fe2 69.43(8) . . ?
C22 C23 Fe2 69.71(9) . . ?
C23A C23 H23 126.6 . . ?
C22 C23 H23 126.6 . . ?
Fe2 C23 H23 125.9 . . ?
N24 C23A C23 129.05(14) . . ?
N24 C23A C29B 121.61(13) . . ?
C23 C23A C29B 109.33(13) . . ?
N24 C23A Fe2 125.61(10) . . ?
C23 C23A Fe2 69.83(8) . . ?
C29B C23A Fe2 70.09(8) . . ?
C23A N24 C25 113.88(12) . . ?
C23A N24 S2 119.62(10) . . ?
C25 N24 S2 117.75(10) . . ?
N24 C25 C25A 113.72(12) . . ?
N24 C25 H25A 108.8 . . ?
C25A C25 H25A 108.8 . . ?
N24 C25 H25B 108.8 . . ?
C25A C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25A C29A 119.65(14) . . ?
C26 C25A C25 121.02(13) . . ?
C29A C25A C25 119.19(13) . . ?
C25A C26 C27 120.13(14) . . ?
C25A C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.12(14) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.22(15) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C29A 120.05(15) . . ?
C28 C29 H29 120.0 . . ?
C29A C29 H29 120.0 . . ?
C29 C29A C25A 119.77(14) . . ?
C29 C29A C29B 123.06(14) . . ?
C25A C29A C29B 117.01(13) . . ?
C21 C29B C23A 107.12(13) . . ?
C21 C29B C29A 132.12(14) . . ?
C23A C29B C29A 120.60(13) . . ?
C21 C29B Fe2 69.24(8) . . ?
C23A C29B Fe2 68.96(8) . . ?
C29A C29B Fe2 130.13(10) . . ?
C31 C30 C34 107.91(13) . . ?
C31 C30 Fe2 69.76(9) . . ?
C34 C30 Fe2 69.46(8) . . ?
C31 C30 H30 126.0 . . ?
C34 C30 H30 126.0 . . ?
Fe2 C30 H30 126.3 . . ?
C30 C31 C32 108.08(14) . . ?
C30 C31 Fe2 69.62(8) . . ?
C32 C31 Fe2 69.54(8) . . ?
C30 C31 H31 126.0 . . ?
C32 C31 H31 126.0 . . ?
Fe2 C31 H31 126.5 . . ?
C33 C32 C31 108.02(13) . . ?
C33 C32 Fe2 69.50(9) . . ?
C31 C32 Fe2 69.79(9) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
Fe2 C32 H32 126.3 . . ?
C32 C33 C34 108.03(13) . . ?
C32 C33 Fe2 69.80(9) . . ?
C34 C33 Fe2 69.67(9) . . ?
C32 C33 H33 126.0 . . ?
C34 C33 H33 126.0 . . ?
Fe2 C33 H33 126.1 . . ?
C33 C34 C30 107.96(14) . . ?
C33 C34 Fe2 69.56(9) . . ?
C30 C34 Fe2 69.74(9) . . ?
C33 C34 H34 126.0 . . ?
C30 C34 H34 126.0 . . ?
Fe2 C34 H34 126.2 . . ?
S2 C35 H35A 109.5 . . ?
S2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
S2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C3S_1 O1S_1 C2S_1 79.7(11) 3_666 3_666 ?
C3S_1 O1S_1 C1S_1 6(2) 3_666 . ?
C2S_1 O1S_1 C1S_1 84.8(10) 3_666 . ?
C3S_1 O1S_1 C4S_1 94.6(10) 3_666 . ?
C2S_1 O1S_1 C4S_1 18.0(13) 3_666 . ?
C1S_1 O1S_1 C4S_1 99.0(9) . . ?
C3S_1 O1S_1 H2SB_1 126.8(13) 3_666 3_666 ?
C2S_1 O1S_1 H2SB_1 50.3(5) 3_666 3_666 ?
C1S_1 O1S_1 H2SB_1 130.5(9) . 3_666 ?
C4S_1 O1S_1 H2SB_1 33.2(14) . 3_666 ?
C3S_1 C1S_1 C4S_1 122(5) 3_666 3_666 ?
C3S_1 C1S_1 O1S_1 20(7) 3_666 . ?
C4S_1 C1S_1 O1S_1 121.9(13) 3_666 . ?
C3S_1 C1S_1 C2S_1 103(5) 3_666 . ?
C4S_1 C1S_1 C2S_1 19.4(9) 3_666 . ?
O1S_1 C1S_1 C2S_1 102.8(11) . . ?
C3S_1 C1S_1 C2S_1 27(5) 3_666 3_666 ?
C4S_1 C1S_1 C2S_1 98.7(12) 3_666 3_666 ?
O1S_1 C1S_1 C2S_1 42.0(6) . 3_666 ?
C2S_1 C1S_1 C2S_1 81.3(11) . 3_666 ?
C3S_1 C1S_1 H1SA_1 121.0 3_666 . ?
C4S_1 C1S_1 H1SA_1 103.7 3_666 . ?
O1S_1 C1S_1 H1SA_1 104.7 . . ?
C2S_1 C1S_1 H1SA_1 115.2 . . ?
C2S_1 C1S_1 H1SA_1 146.6 3_666 . ?
C3S_1 C1S_1 H1SB_1 90.6 3_666 . ?
C4S_1 C1S_1 H1SB_1 110.9 3_666 . ?
O1S_1 C1S_1 H1SB_1 107.6 . . ?
C2S_1 C1S_1 H1SB_1 118.5 . . ?
C2S_1 C1S_1 H1SB_1 87.3 3_666 . ?
H1SA_1 C1S_1 H1SB_1 106.9 . . ?
C4S_1 C2S_1 O1S_1 114(4) 3_666 3_666 ?
C4S_1 C2S_1 C1S_1 57(3) 3_666 . ?
O1S_1 C2S_1 C1S_1 119.3(14) 3_666 . ?
C4S_1 C2S_1 C3S_1 146(4) 3_666 . ?
O1S_1 C2S_1 C3S_1 47.8(8) 3_666 . ?
C1S_1 C2S_1 C3S_1 103.4(8) . . ?
C4S_1 C2S_1 C3S_1 69(3) 3_666 3_666 ?
O1S_1 C2S_1 C3S_1 114.2(14) 3_666 3_666 ?
C1S_1 C2S_1 C3S_1 12.1(7) . 3_666 ?
C3S_1 C2S_1 C3S_1 91.9(7) . 3_666 ?
C4S_1 C2S_1 C1S_1 145(4) 3_666 3_666 ?
O1S_1 C2S_1 C1S_1 53.2(7) 3_666 3_666 ?
C1S_1 C2S_1 C1S_1 98.7(11) . 3_666 ?
C3S_1 C2S_1 C1S_1 5.9(10) . 3_666 ?
C3S_1 C2S_1 C1S_1 87.0(10) 3_666 3_666 ?
C4S_1 C2S_1 H2SA_1 88.6 3_666 . ?
O1S_1 C2S_1 H2SA_1 127.2 3_666 . ?
C1S_1 C2S_1 H2SA_1 113.1 . . ?
C3S_1 C2S_1 H2SA_1 125.2 . . ?
C3S_1 C2S_1 H2SA_1 118.5 3_666 . ?
C1S_1 C2S_1 H2SA_1 125.4 3_666 . ?
C4S_1 C2S_1 H2SB_1 58.6 3_666 . ?
O1S_1 C2S_1 H2SB_1 57.6 3_666 . ?
C1S_1 C2S_1 H2SB_1 97.2 . . ?
C3S_1 C2S_1 H2SB_1 103.3 . . ?
C3S_1 C2S_1 H2SB_1 104.0 3_666 . ?
C1S_1 C2S_1 H2SB_1 107.6 3_666 . ?
H2SA_1 C2S_1 H2SB_1 110.7 . . ?
C4S_1 C2S_1 HS4A_1 113(4) 3_666 3_666 ?
O1S_1 C2S_1 HS4A_1 131(2) 3_666 3_666 ?
C1S_1 C2S_1 HS4A_1 97(3) . 3_666 ?
C3S_1 C2S_1 HS4A_1 94.9(19) . 3_666 ?
C3S_1 C2S_1 HS4A_1 95(2) 3_666 3_666 ?
C1S_1 C2S_1 HS4A_1 92.2(16) 3_666 3_666 ?
H2SA_1 C2S_1 HS4A_1 42.7 . 3_666 ?
H2SB_1 C2S_1 HS4A_1 153.3 . 3_666 ?
C1S_1 C3S_1 O1S_1 154(9) 3_666 3_666 ?
C1S_1 C3S_1 C4S_1 47(5) 3_666 . ?
O1S_1 C3S_1 C4S_1 130.5(16) 3_666 . ?
C1S_1 C3S_1 C2S_1 147(6) 3_666 . ?
O1S_1 C3S_1 C2S_1 52.5(8) 3_666 . ?
C4S_1 C3S_1 C2S_1 104.4(8) . . ?
C1S_1 C3S_1 C2S_1 65(5) 3_666 3_666 ?
O1S_1 C3S_1 C2S_1 113.2(14) 3_666 3_666 ?
C4S_1 C3S_1 C2S_1 18.5(8) . 3_666 ?
C2S_1 C3S_1 C2S_1 88.1(7) . 3_666 ?
C1S_1 C3S_1 C4S_1 146(5) 3_666 3_666 ?
O1S_1 C3S_1 C4S_1 49.9(6) 3_666 3_666 ?
C4S_1 C3S_1 C4S_1 100.3(11) . 3_666 ?
C2S_1 C3S_1 C4S_1 8.3(11) . 3_666 ?
C2S_1 C3S_1 C4S_1 83.1(9) 3_666 3_666 ?
C1S_1 C3S_1 H3SA_1 89.4 3_666 . ?
O1S_1 C3S_1 H3SA_1 69.5 3_666 . ?
C4S_1 C3S_1 H3SA_1 118.4 . . ?
C2S_1 C3S_1 H3SA_1 121.7 . . ?
C2S_1 C3S_1 H3SA_1 123.1 3_666 . ?
C4S_1 C3S_1 H3SA_1 119.4 3_666 . ?
C1S_1 C3S_1 H3SB_1 70.8 3_666 . ?
O1S_1 C3S_1 H3SB_1 130.5 3_666 . ?
C4S_1 C3S_1 H3SB_1 93.9 . . ?
C2S_1 C3S_1 H3SB_1 102.3 . . ?
C2S_1 C3S_1 H3SB_1 106.3 3_666 . ?
C4S_1 C3S_1 H3SB_1 110.0 3_666 . ?
H3SA_1 C3S_1 H3SB_1 111.6 . . ?
C2S_1 C4S_1 C1S_1 104(3) 3_666 3_666 ?
C2S_1 C4S_1 C3S_1 93(3) 3_666 . ?
C1S_1 C4S_1 C3S_1 11.3(9) 3_666 . ?
C2S_1 C4S_1 O1S_1 48(3) 3_666 . ?
C1S_1 C4S_1 O1S_1 114.3(12) 3_666 . ?
C3S_1 C4S_1 O1S_1 105.1(9) . . ?
C2S_1 C4S_1 C3S_1 25(3) 3_666 3_666 ?
C1S_1 C4S_1 C3S_1 90.9(10) 3_666 3_666 ?
C3S_1 C4S_1 C3S_1 79.7(11) . 3_666 ?
O1S_1 C4S_1 C3S_1 35.5(6) . 3_666 ?
C2S_1 C4S_1 HS4A_1 38.5 3_666 . ?
C1S_1 C4S_1 HS4A_1 96.8 3_666 . ?
C3S_1 C4S_1 HS4A_1 89.6 . . ?
O1S_1 C4S_1 HS4A_1 85.5 . . ?
C3S_1 C4S_1 HS4A_1 60.6 3_666 . ?
C2S_1 C4S_1 HS4B_1 132.5 3_666 . ?
C1S_1 C4S_1 HS4B_1 116.1 3_666 . ?
C3S_1 C4S_1 HS4B_1 127.0 . . ?
O1S_1 C4S_1 HS4B_1 124.8 . . ?
C3S_1 C4S_1 HS4B_1 152.8 3_666 . ?
HS4A_1 C4S_1 HS4B_1 109.3 . . ?
C2S_1 C4S_1 H2SB_1 90(3) 3_666 3_666 ?
C1S_1 C4S_1 H2SB_1 124(3) 3_666 3_666 ?
C3S_1 C4S_1 H2SB_1 123(2) . 3_666 ?
O1S_1 C4S_1 H2SB_1 44.7(9) . 3_666 ?
C3S_1 C4S_1 H2SB_1 79.7(13) 3_666 3_666 ?
HS4A_1 C4S_1 H2SB_1 123.4 . 3_666 ?
HS4B_1 C4S_1 H2SB_1 87.6 . 3_666 ?

_refine_diff_density_max         1.025
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.061


####################################################################### 
# 
# 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_vv68
_database_code_depnum_ccdc_archive 'CCDC 2389174'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Br Fe N O2 S'
_chemical_formula_sum            'C18 H18 Br Fe N O2 S'
_chemical_formula_weight         448.15

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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.8457(10)
_cell_length_b                   11.9269(5)
_cell_length_c                   12.1075(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.159(2)
_cell_angle_gamma                90
_cell_volume                     3434.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9799
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    3.337
_shelx_estimated_absorpt_T_min   0.397
_shelx_estimated_absorpt_T_max   0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            54665
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.910
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7848
_reflns_number_gt                7445
_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 vV6.2.14'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0196P)²+2.0198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7848
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0462
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.004
_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
Br1 Br 0.60553(2) 0.92781(2) 0.52218(2) 0.02145(4) Uani 1 1 d . . . . .
Fe1 Fe 0.64458(2) 0.43263(2) 0.58757(2) 0.01385(5) Uani 1 1 d . . . . .
S1 S 0.69572(2) 0.57449(3) 0.28983(3) 0.01692(7) Uani 1 1 d . . . . .
O1 O 0.69932(5) 0.68224(9) 0.23831(9) 0.0270(2) Uani 1 1 d . . . . .
O2 O 0.68413(5) 0.47764(9) 0.22212(8) 0.0243(2) Uani 1 1 d . . . . .
N1 N 0.64580(5) 0.58531(9) 0.37567(10) 0.0155(2) Uani 1 1 d . . . . .
C1 C 0.62473(5) 0.48952(11) 0.42922(11) 0.0145(2) Uani 1 1 d . . . . .
C2 C 0.57650(6) 0.49225(12) 0.49277(11) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.554980 0.556687 0.508158 0.022 Uiso 1 1 calc R U . . .
C3 C 0.56656(6) 0.38063(13) 0.52886(12) 0.0215(3) Uani 1 1 d . . . . .
H3 H 0.537018 0.357607 0.572340 0.026 Uiso 1 1 calc R U . . .
C4 C 0.60842(6) 0.30980(12) 0.48861(12) 0.0187(3) Uani 1 1 d . . . . .
H4 H 0.611557 0.231234 0.500370 0.022 Uiso 1 1 calc R U . . .
C5 C 0.64505(6) 0.37685(11) 0.42736(11) 0.0153(3) Uani 1 1 d . . . . .
H5 H 0.676952 0.351238 0.392016 0.018 Uiso 1 1 calc R U . . .
C6 C 0.70012(6) 0.54296(13) 0.66766(12) 0.0217(3) Uani 1 1 d . . . . .
H6 H 0.713401 0.611447 0.639154 0.026 Uiso 1 1 calc R U . . .
C7 C 0.65141(7) 0.52946(15) 0.72694(13) 0.0279(3) Uani 1 1 d . . . . .
H7 H 0.626249 0.587376 0.744780 0.033 Uiso 1 1 calc R U . . .
C8 C 0.64674(7) 0.41446(16) 0.75500(12) 0.0292(3) Uani 1 1 d . . . . .
H8 H 0.618054 0.382064 0.795197 0.035 Uiso 1 1 calc R U . . .
C9 C 0.69261(7) 0.35613(13) 0.71233(12) 0.0240(3) Uani 1 1 d . . . . .
H9 H 0.699885 0.277995 0.718711 0.029 Uiso 1 1 calc R U . . .
C10 C 0.72556(6) 0.43595(12) 0.65846(12) 0.0193(3) Uani 1 1 d . . . . .
H10 H 0.758811 0.420399 0.622530 0.023 Uiso 1 1 calc R U . . .
C11 C 0.75841(6) 0.55091(12) 0.37214(14) 0.0224(3) Uani 1 1 d . . . . .
H11A H 0.756462 0.477991 0.408968 0.034 Uiso 1 1 calc R U . . .
H11B H 0.763480 0.610170 0.428047 0.034 Uiso 1 1 calc R U . . .
H11C H 0.790247 0.551435 0.325293 0.034 Uiso 1 1 calc R U . . .
C12 C 0.63419(6) 0.69611(11) 0.42173(11) 0.0161(3) Uani 1 1 d . . . . .
H12A H 0.666368 0.746376 0.410855 0.019 Uiso 1 1 calc R U . . .
H12B H 0.630793 0.688670 0.502411 0.019 Uiso 1 1 calc R U . . .
C13 C 0.58086(5) 0.74922(11) 0.36914(11) 0.0148(2) Uani 1 1 d . . . . .
C14 C 0.56238(6) 0.85218(12) 0.40656(11) 0.0172(3) Uani 1 1 d . . . . .
C15 C 0.51457(7) 0.90452(13) 0.35868(13) 0.0248(3) Uani 1 1 d . . . . .
H15 H 0.502623 0.974398 0.386419 0.030 Uiso 1 1 calc R U . . .
C16 C 0.48451(7) 0.85384(14) 0.27014(14) 0.0288(3) Uani 1 1 d . . . . .
H16 H 0.451603 0.888584 0.237029 0.035 Uiso 1 1 calc R U . . .
C17 C 0.50257(6) 0.75231(14) 0.23002(13) 0.0251(3) Uani 1 1 d . . . . .
H17 H 0.482384 0.718071 0.168436 0.030 Uiso 1 1 calc R U . . .
C18 C 0.55011(6) 0.70037(12) 0.27952(12) 0.0188(3) Uani 1 1 d . . . . .
H18 H 0.561847 0.630336 0.251769 0.023 Uiso 1 1 calc R U . . .
Br2 Br 0.90257(2) 0.03743(2) 0.12177(2) 0.02077(4) Uani 1 1 d . . . . .
Fe2 Fe 0.86440(2) -0.11739(2) 0.53769(2) 0.01364(5) Uani 1 1 d . . . . .
S2 S 0.79466(2) 0.20367(3) 0.50377(3) 0.01502(7) Uani 1 1 d . . . . .
O3 O 0.80795(4) 0.23466(9) 0.61677(9) 0.0221(2) Uani 1 1 d . . . . .
O4 O 0.78272(4) 0.28901(8) 0.42206(9) 0.0232(2) Uani 1 1 d . . . . .
N2 N 0.84878(5) 0.13395(9) 0.46266(9) 0.0136(2) Uani 1 1 d . . . . .
C21 C 0.87717(5) 0.05402(11) 0.53320(11) 0.0137(2) Uani 1 1 d . . . . .
C22 C 0.92617(6) -0.00541(11) 0.50541(12) 0.0171(3) Uani 1 1 d . . . . .
H22 H 0.943974 0.000409 0.437949 0.021 Uiso 1 1 calc R U . . .
C23 C 0.94359(6) -0.07521(12) 0.59746(13) 0.0215(3) Uani 1 1 d . . . . .
H23 H 0.975266 -0.123725 0.602165 0.026 Uiso 1 1 calc R U . . .
C24 C 0.90546(6) -0.05956(12) 0.68047(12) 0.0209(3) Uani 1 1 d . . . . .
H24 H 0.907277 -0.095773 0.750522 0.025 Uiso 1 1 calc R U . . .
C25 C 0.86387(6) 0.01969(11) 0.64127(11) 0.0167(3) Uani 1 1 d . . . . .
H25 H 0.832991 0.044994 0.679938 0.020 Uiso 1 1 calc R U . . .
C26 C 0.80070(6) -0.15930(12) 0.42110(12) 0.0192(3) Uani 1 1 d . . . . .
H26 H 0.779767 -0.109447 0.372788 0.023 Uiso 1 1 calc R U . . .
C27 C 0.85174(6) -0.21431(12) 0.39900(12) 0.0209(3) Uani 1 1 d . . . . .
H27 H 0.870886 -0.207189 0.333224 0.025 Uiso 1 1 calc R U . . .
C28 C 0.86911(6) -0.28154(12) 0.49193(13) 0.0236(3) Uani 1 1 d . . . . .
H28 H 0.901774 -0.327302 0.499265 0.028 Uiso 1 1 calc R U . . .
C29 C 0.82889(7) -0.26821(12) 0.57218(13) 0.0235(3) Uani 1 1 d . . . . .
H29 H 0.829975 -0.303675 0.642566 0.028 Uiso 1 1 calc R U . . .
C30 C 0.78676(6) -0.19256(12) 0.52871(12) 0.0211(3) Uani 1 1 d . . . . .
H30 H 0.754898 -0.168449 0.565095 0.025 Uiso 1 1 calc R U . . .
C31 C 0.73790(6) 0.10958(13) 0.49906(12) 0.0203(3) Uani 1 1 d . . . . .
H31A H 0.747935 0.044325 0.545556 0.031 Uiso 1 1 calc R U . . .
H31B H 0.729076 0.085089 0.422504 0.031 Uiso 1 1 calc R U . . .
H31C H 0.705009 0.146818 0.526483 0.031 Uiso 1 1 calc R U . . .
C32 C 0.85499(5) 0.12374(11) 0.34307(11) 0.0140(2) Uani 1 1 d . . . . .
H32A H 0.820396 0.151847 0.302049 0.017 Uiso 1 1 calc R U . . .
H32B H 0.859182 0.043556 0.324206 0.017 Uiso 1 1 calc R U . . .
C33 C 0.90513(5) 0.18815(11) 0.30598(11) 0.0136(2) Uani 1 1 d . . . . .
C34 C 0.93021(6) 0.16109(11) 0.20924(11) 0.0162(3) Uani 1 1 d . . . . .
C35 C 0.97481(6) 0.22225(13) 0.17247(12) 0.0214(3) Uani 1 1 d . . . . .
H35 H 0.991090 0.201735 0.106057 0.026 Uiso 1 1 calc R U . . .
C36 C 0.99524(6) 0.31330(13) 0.23359(13) 0.0239(3) Uani 1 1 d . . . . .
H36 H 1.025798 0.355642 0.209416 0.029 Uiso 1 1 calc R U . . .
C37 C 0.97105(6) 0.34269(12) 0.33026(13) 0.0215(3) Uani 1 1 d . . . . .
H37 H 0.984976 0.405420 0.372125 0.026 Uiso 1 1 calc R U . . .
C38 C 0.92651(6) 0.28068(11) 0.36604(12) 0.0175(3) Uani 1 1 d . . . . .
H38 H 0.910309 0.301518 0.432449 0.021 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
Br1 C14 1.9034(14) . ?
Fe1 C8 2.0356(15) . ?
Fe1 C3 2.0394(14) . ?
Fe1 C7 2.0415(15) . ?
Fe1 C9 2.0433(14) . ?
Fe1 C4 2.0433(14) . ?
Fe1 C2 2.0466(13) . ?
Fe1 C5 2.0515(13) . ?
Fe1 C10 2.0558(14) . ?
Fe1 C1 2.0564(13) . ?
Fe1 C6 2.0591(14) . ?
S1 O2 1.4317(11) . ?
S1 O1 1.4338(11) . ?
S1 N1 1.6412(12) . ?
S1 C11 1.7582(15) . ?
N1 C1 1.4231(17) . ?
N1 C12 1.4685(17) . ?
C1 C5 1.4292(18) . ?
C1 C2 1.4298(19) . ?
C2 C3 1.426(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.4304(19) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.418(2) . ?
C6 C10 1.421(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.419(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.5187(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.3916(19) . ?
C13 C18 1.3924(19) . ?
C14 C15 1.3890(19) . ?
C15 C16 1.385(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Br2 C34 1.9052(14) . ?
Fe2 C23 2.0356(14) . ?
Fe2 C28 2.0400(14) . ?
Fe2 C27 2.0430(14) . ?
Fe2 C24 2.0438(14) . ?
Fe2 C29 2.0442(14) . ?
Fe2 C22 2.0468(13) . ?
Fe2 C30 2.0529(14) . ?
Fe2 C26 2.0588(14) . ?
Fe2 C25 2.0611(14) . ?
Fe2 C21 2.0682(13) . ?
S2 O3 1.4303(10) . ?
S2 O4 1.4335(10) . ?
S2 N2 1.6425(11) . ?
S2 C31 1.7560(14) . ?
N2 C21 1.4186(16) . ?
N2 C32 1.4712(16) . ?
C21 C22 1.4277(18) . ?
C21 C25 1.4285(19) . ?
C22 C23 1.4284(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.416(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.4262(19) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C30 1.424(2) . ?
C26 C27 1.425(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.419(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.423(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.423(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.5164(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.3911(19) . ?
C33 C38 1.3974(18) . ?
C34 C35 1.389(2) . ?
C35 C36 1.383(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(2) . ?
C37 H37 0.9500 . ?
C38 H38 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
C8 Fe1 C3 105.75(6) . . ?
C8 Fe1 C7 40.75(7) . . ?
C3 Fe1 C7 118.44(7) . . ?
C8 Fe1 C9 40.88(7) . . ?
C3 Fe1 C9 124.76(6) . . ?
C7 Fe1 C9 68.58(6) . . ?
C8 Fe1 C4 119.13(7) . . ?
C3 Fe1 C4 40.72(6) . . ?
C7 Fe1 C4 153.54(7) . . ?
C9 Fe1 C4 107.66(6) . . ?
C8 Fe1 C2 123.87(6) . . ?
C3 Fe1 C2 40.86(6) . . ?
C7 Fe1 C2 106.23(6) . . ?
C9 Fe1 C2 161.64(6) . . ?
C4 Fe1 C2 68.68(6) . . ?
C8 Fe1 C5 154.91(7) . . ?
C3 Fe1 C5 68.85(6) . . ?
C7 Fe1 C5 163.62(6) . . ?
C9 Fe1 C5 120.86(6) . . ?
C4 Fe1 C5 40.89(5) . . ?
C2 Fe1 C5 68.95(5) . . ?
C8 Fe1 C10 68.35(6) . . ?
C3 Fe1 C10 163.10(6) . . ?
C7 Fe1 C10 68.15(6) . . ?
C9 Fe1 C10 40.61(6) . . ?
C4 Fe1 C10 127.03(6) . . ?
C2 Fe1 C10 155.55(6) . . ?
C5 Fe1 C10 109.36(6) . . ?
C8 Fe1 C1 162.01(6) . . ?
C3 Fe1 C1 68.46(5) . . ?
C7 Fe1 C1 125.67(6) . . ?
C9 Fe1 C1 156.25(6) . . ?
C4 Fe1 C1 68.35(5) . . ?
C2 Fe1 C1 40.79(5) . . ?
C5 Fe1 C1 40.72(5) . . ?
C10 Fe1 C1 121.91(6) . . ?
C8 Fe1 C6 68.29(7) . . ?
C3 Fe1 C6 153.88(6) . . ?
C7 Fe1 C6 40.46(7) . . ?
C9 Fe1 C6 68.30(6) . . ?
C4 Fe1 C6 164.57(6) . . ?
C2 Fe1 C6 119.94(6) . . ?
C5 Fe1 C6 127.24(6) . . ?
C10 Fe1 C6 40.40(6) . . ?
C1 Fe1 C6 108.96(6) . . ?
O2 S1 O1 119.29(7) . . ?
O2 S1 N1 107.89(6) . . ?
O1 S1 N1 105.90(6) . . ?
O2 S1 C11 108.45(7) . . ?
O1 S1 C11 108.34(7) . . ?
N1 S1 C11 106.24(7) . . ?
C1 N1 C12 117.84(11) . . ?
C1 N1 S1 121.44(9) . . ?
C12 N1 S1 118.46(9) . . ?
N1 C1 C5 128.06(12) . . ?
N1 C1 C2 123.45(12) . . ?
C5 C1 C2 108.46(12) . . ?
N1 C1 Fe1 128.66(9) . . ?
C5 C1 Fe1 69.46(7) . . ?
C2 C1 Fe1 69.24(7) . . ?
C3 C2 C1 107.56(12) . . ?
C3 C2 Fe1 69.30(8) . . ?
C1 C2 Fe1 69.98(7) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 126.1 . . ?
C4 C3 C2 108.26(12) . . ?
C4 C3 Fe1 69.79(8) . . ?
C2 C3 Fe1 69.84(8) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 126.1 . . ?
C3 C4 C5 108.43(12) . . ?
C3 C4 Fe1 69.49(8) . . ?
C5 C4 Fe1 69.86(8) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 126.4 . . ?
C1 C5 C4 107.28(12) . . ?
C1 C5 Fe1 69.83(7) . . ?
C4 C5 Fe1 69.25(8) . . ?
C1 C5 H5 126.4 . . ?
C4 C5 H5 126.4 . . ?
Fe1 C5 H5 126.1 . . ?
C7 C6 C10 107.92(14) . . ?
C7 C6 Fe1 69.10(9) . . ?
C10 C6 Fe1 69.67(8) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe1 C6 H6 126.8 . . ?
C6 C7 C8 108.19(14) . . ?
C6 C7 Fe1 70.44(8) . . ?
C8 C7 Fe1 69.40(9) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 125.8 . . ?
C7 C8 C9 108.04(14) . . ?
C7 C8 Fe1 69.85(9) . . ?
C9 C8 Fe1 69.85(8) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 125.9 . . ?
C10 C9 C8 107.67(14) . . ?
C10 C9 Fe1 70.17(8) . . ?
C8 C9 Fe1 69.27(8) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe1 C9 H9 126.0 . . ?
C6 C10 C9 108.19(13) . . ?
C6 C10 Fe1 69.92(8) . . ?
C9 C10 Fe1 69.22(8) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe1 C10 H10 126.5 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 113.03(11) . . ?
N1 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 117.49(12) . . ?
C14 C13 C12 120.45(12) . . ?
C18 C13 C12 121.99(12) . . ?
C15 C14 C13 122.04(13) . . ?
C15 C14 Br1 118.52(11) . . ?
C13 C14 Br1 119.38(10) . . ?
C16 C15 C14 119.35(14) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.77(14) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.23(14) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.11(14) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C23 Fe2 C28 105.42(6) . . ?
C23 Fe2 C27 120.67(6) . . ?
C28 Fe2 C27 40.66(6) . . ?
C23 Fe2 C24 40.61(6) . . ?
C28 Fe2 C24 121.41(6) . . ?
C27 Fe2 C24 156.83(6) . . ?
C23 Fe2 C29 122.16(6) . . ?
C28 Fe2 C29 40.78(6) . . ?
C27 Fe2 C29 68.36(6) . . ?
C24 Fe2 C29 107.72(6) . . ?
C23 Fe2 C22 40.96(5) . . ?
C28 Fe2 C22 121.32(6) . . ?
C27 Fe2 C22 106.13(6) . . ?
C24 Fe2 C22 68.53(6) . . ?
C29 Fe2 C22 158.09(6) . . ?
C23 Fe2 C30 159.47(6) . . ?
C28 Fe2 C30 68.51(6) . . ?
C27 Fe2 C30 68.31(6) . . ?
C24 Fe2 C30 124.55(6) . . ?
C29 Fe2 C30 40.63(6) . . ?
C22 Fe2 C30 159.00(6) . . ?
C23 Fe2 C26 157.36(6) . . ?
C28 Fe2 C26 68.48(6) . . ?
C27 Fe2 C26 40.66(6) . . ?
C24 Fe2 C26 161.12(6) . . ?
C29 Fe2 C26 68.31(6) . . ?
C22 Fe2 C26 122.20(6) . . ?
C30 Fe2 C26 40.53(6) . . ?
C23 Fe2 C25 68.54(6) . . ?
C28 Fe2 C25 158.34(6) . . ?
C27 Fe2 C25 160.37(6) . . ?
C24 Fe2 C25 40.66(5) . . ?
C29 Fe2 C25 123.56(6) . . ?
C22 Fe2 C25 68.58(6) . . ?
C30 Fe2 C25 109.47(6) . . ?
C26 Fe2 C25 124.96(6) . . ?
C23 Fe2 C21 68.32(5) . . ?
C28 Fe2 C21 158.50(6) . . ?
C27 Fe2 C21 123.43(6) . . ?
C24 Fe2 C21 68.06(5) . . ?
C29 Fe2 C21 159.91(6) . . ?
C22 Fe2 C21 40.60(5) . . ?
C30 Fe2 C21 124.34(6) . . ?
C26 Fe2 C21 108.94(5) . . ?
C25 Fe2 C21 40.48(5) . . ?
O3 S2 O4 119.72(7) . . ?
O3 S2 N2 107.23(6) . . ?
O4 S2 N2 105.75(6) . . ?
O3 S2 C31 108.24(7) . . ?
O4 S2 C31 108.50(7) . . ?
N2 S2 C31 106.70(6) . . ?
C21 N2 C32 117.33(10) . . ?
C21 N2 S2 120.59(9) . . ?
C32 N2 S2 118.52(9) . . ?
N2 C21 C22 123.70(12) . . ?
N2 C21 C25 128.04(12) . . ?
C22 C21 C25 108.26(12) . . ?
N2 C21 Fe2 127.98(9) . . ?
C22 C21 Fe2 68.90(7) . . ?
C25 C21 Fe2 69.49(7) . . ?
C21 C22 C23 107.58(13) . . ?
C21 C22 Fe2 70.51(7) . . ?
C23 C22 Fe2 69.10(8) . . ?
C21 C22 H22 126.2 . . ?
C23 C22 H22 126.2 . . ?
Fe2 C22 H22 125.8 . . ?
C24 C23 C22 108.17(12) . . ?
C24 C23 Fe2 70.01(8) . . ?
C22 C23 Fe2 69.94(8) . . ?
C24 C23 H23 125.9 . . ?
C22 C23 H23 125.9 . . ?
Fe2 C23 H23 125.7 . . ?
C23 C24 C25 108.55(12) . . ?
C23 C24 Fe2 69.39(8) . . ?
C25 C24 Fe2 70.32(8) . . ?
C23 C24 H24 125.7 . . ?
C25 C24 H24 125.7 . . ?
Fe2 C24 H24 126.1 . . ?
C24 C25 C21 107.43(12) . . ?
C24 C25 Fe2 69.02(8) . . ?
C21 C25 Fe2 70.03(8) . . ?
C24 C25 H25 126.3 . . ?
C21 C25 H25 126.3 . . ?
Fe2 C25 H25 126.2 . . ?
C30 C26 C27 107.62(13) . . ?
C30 C26 Fe2 69.51(8) . . ?
C27 C26 Fe2 69.07(8) . . ?
C30 C26 H26 126.2 . . ?
C27 C26 H26 126.2 . . ?
Fe2 C26 H26 126.8 . . ?
C28 C27 C26 108.39(13) . . ?
C28 C27 Fe2 69.55(8) . . ?
C26 C27 Fe2 70.27(8) . . ?
C28 C27 H27 125.8 . . ?
C26 C27 H27 125.8 . . ?
Fe2 C27 H27 125.9 . . ?
C27 C28 C29 107.82(13) . . ?
C27 C28 Fe2 69.78(8) . . ?
C29 C28 Fe2 69.77(8) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
Fe2 C28 H28 125.9 . . ?
C30 C29 C28 108.12(13) . . ?
C30 C29 Fe2 70.01(8) . . ?
C28 C29 Fe2 69.45(8) . . ?
C30 C29 H29 125.9 . . ?
C28 C29 H29 125.9 . . ?
Fe2 C29 H29 126.2 . . ?
C29 C30 C26 108.04(13) . . ?
C29 C30 Fe2 69.36(8) . . ?
C26 C30 Fe2 69.96(8) . . ?
C29 C30 H30 126.0 . . ?
C26 C30 H30 126.0 . . ?
Fe2 C30 H30 126.3 . . ?
S2 C31 H31A 109.5 . . ?
S2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C33 112.79(10) . . ?
N2 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
N2 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C38 117.29(12) . . ?
C34 C33 C32 121.88(12) . . ?
C38 C33 C32 120.78(12) . . ?
C35 C34 C33 122.26(13) . . ?
C35 C34 Br2 118.06(11) . . ?
C33 C34 Br2 119.68(10) . . ?
C36 C35 C34 119.28(14) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 119.87(13) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.19(13) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 121.10(13) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.052


