# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dr44
_database_code_depnum_ccdc_archive 'CCDC 2517190'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H17 Fe N O'
_chemical_formula_sum            'C14 H17 Fe N O'
_chemical_formula_weight         271.13

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'

_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                   15.4561(7)
_cell_length_b                   10.0553(4)
_cell_length_c                   7.8796(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.080(2)
_cell_angle_gamma                90
_cell_volume                     1187.82(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      27.51

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.251
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.92
_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 PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            20474
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.439
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2718
_reflns_number_gt                2552
_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 vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (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)+(0.0250P)²+0.7263P] 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         2718
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.83709(2) 0.51497(2) 0.73940(2) 0.01202(7) Uani 1 1 d . . . . .
O1 O 0.51623(7) 0.48364(11) 0.26107(15) 0.0270(2) Uani 1 1 d . . . . .
N1 N 0.69133(7) 0.58922(10) 0.39007(14) 0.0145(2) Uani 1 1 d . . . . .
C1 C 0.77650(8) 0.60686(12) 0.50273(16) 0.0133(2) Uani 1 1 d . . . . .
C2 C 0.85617(8) 0.53816(13) 0.49283(16) 0.0148(2) Uani 1 1 d . . . . .
H2 H 0.860131 0.467836 0.414562 0.018 Uiso 1 1 calc R U . . .
C3 C 0.92875(9) 0.59371(13) 0.62114(17) 0.0174(3) Uani 1 1 d . . . . .
H3 H 0.989571 0.568097 0.641449 0.021 Uiso 1 1 calc R U . . .
C4 C 0.89399(9) 0.69404(13) 0.71310(17) 0.0181(3) Uani 1 1 d . . . . .
H4 H 0.927605 0.747071 0.805728 0.022 Uiso 1 1 calc R U . . .
C5 C 0.79980(9) 0.70138(12) 0.64219(16) 0.0162(2) Uani 1 1 d . . . . .
H5 H 0.759711 0.758861 0.680821 0.019 Uiso 1 1 calc R U . . .
C6 C 0.75009(10) 0.37722(14) 0.79361(19) 0.0229(3) Uani 1 1 d . . . . .
H6 H 0.692929 0.355477 0.722300 0.028 Uiso 1 1 calc R U . . .
C7 C 0.83232(10) 0.31578(13) 0.78728(19) 0.0233(3) Uani 1 1 d . . . . .
H7 H 0.839771 0.246374 0.710278 0.028 Uiso 1 1 calc R U . . .
C8 C 0.90117(10) 0.37672(14) 0.91653(19) 0.0232(3) Uani 1 1 d . . . . .
H8 H 0.962788 0.354907 0.941630 0.028 Uiso 1 1 calc R U . . .
C9 C 0.86178(11) 0.47585(14) 1.00150(18) 0.0226(3) Uani 1 1 d . . . . .
H9 H 0.892452 0.531999 1.093572 0.027 Uiso 1 1 calc R U . . .
C10 C 0.76870(10) 0.47666(14) 0.92530(19) 0.0230(3) Uani 1 1 d . . . . .
H10 H 0.726218 0.533782 0.956874 0.028 Uiso 1 1 calc R U . . .
C11 C 0.61736(9) 0.62908(14) 0.46576(19) 0.0210(3) Uani 1 1 d . . . . .
H11A H 0.625542 0.722677 0.505386 0.025 Uiso 1 1 calc R U . . .
H11B H 0.617123 0.572760 0.568708 0.025 Uiso 1 1 calc R U . . .
C12 C 0.52913(9) 0.61466(16) 0.3315(2) 0.0275(3) Uani 1 1 d . . . . .
H12A H 0.479884 0.636661 0.386820 0.033 Uiso 1 1 calc R U . . .
H12B H 0.527059 0.678764 0.235194 0.033 Uiso 1 1 calc R U . . .
C13 C 0.58686(9) 0.45293(16) 0.17992(19) 0.0235(3) Uani 1 1 d . . . . .
H13A H 0.586576 0.517702 0.085157 0.028 Uiso 1 1 calc R U . . .
H13B H 0.577159 0.363207 0.126969 0.028 Uiso 1 1 calc R U . . .
C14 C 0.67653(9) 0.45705(13) 0.31111(17) 0.0171(3) Uani 1 1 d . . . . .
H14A H 0.678117 0.389579 0.403313 0.021 Uiso 1 1 calc R U . . .
H14B H 0.724445 0.436039 0.251791 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
Fe1 C3 2.0358(13) . ?
Fe1 C4 2.0365(13) . ?
Fe1 C10 2.0407(13) . ?
Fe1 C7 2.0428(14) . ?
Fe1 C9 2.0451(13) . ?
Fe1 C6 2.0466(13) . ?
Fe1 C8 2.0467(13) . ?
Fe1 C2 2.0481(12) . ?
Fe1 C5 2.0535(12) . ?
Fe1 C1 2.0877(12) . ?
O1 C12 1.4245(19) . ?
O1 C13 1.4267(18) . ?
N1 C1 1.4084(16) . ?
N1 C14 1.4617(17) . ?
N1 C11 1.4681(16) . ?
C1 C2 1.4305(17) . ?
C1 C5 1.4311(17) . ?
C2 C3 1.4285(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.4215(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.4287(19) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.419(2) . ?
C6 C7 1.425(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.516(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5146(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 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
C3 Fe1 C4 40.86(5) . . ?
C3 Fe1 C10 160.32(6) . . ?
C4 Fe1 C10 123.50(6) . . ?
C3 Fe1 C7 121.75(6) . . ?
C4 Fe1 C7 157.16(6) . . ?
C10 Fe1 C7 68.53(6) . . ?
C3 Fe1 C9 123.87(6) . . ?
C4 Fe1 C9 107.08(6) . . ?
C10 Fe1 C9 40.61(6) . . ?
C7 Fe1 C9 68.35(6) . . ?
C3 Fe1 C6 157.58(6) . . ?
C4 Fe1 C6 160.32(6) . . ?
C10 Fe1 C6 40.63(6) . . ?
C7 Fe1 C6 40.78(6) . . ?
C9 Fe1 C6 68.27(6) . . ?
C3 Fe1 C8 107.52(6) . . ?
C4 Fe1 C8 121.37(6) . . ?
C10 Fe1 C8 68.38(6) . . ?
C7 Fe1 C8 40.65(6) . . ?
C9 Fe1 C8 40.55(6) . . ?
C6 Fe1 C8 68.38(6) . . ?
C3 Fe1 C2 40.95(5) . . ?
C4 Fe1 C2 68.74(5) . . ?
C10 Fe1 C2 157.17(6) . . ?
C7 Fe1 C2 107.87(5) . . ?
C9 Fe1 C2 160.96(6) . . ?
C6 Fe1 C2 121.91(6) . . ?
C8 Fe1 C2 124.52(6) . . ?
C3 Fe1 C5 68.76(5) . . ?
C4 Fe1 C5 40.89(5) . . ?
C10 Fe1 C5 107.02(5) . . ?
C7 Fe1 C5 160.79(6) . . ?
C9 Fe1 C5 121.25(5) . . ?
C6 Fe1 C5 123.82(6) . . ?
C8 Fe1 C5 156.87(6) . . ?
C2 Fe1 C5 68.56(5) . . ?
C3 Fe1 C1 68.28(5) . . ?
C4 Fe1 C1 68.21(5) . . ?
C10 Fe1 C1 121.78(5) . . ?
C7 Fe1 C1 124.78(5) . . ?
C9 Fe1 C1 156.95(6) . . ?
C6 Fe1 C1 108.13(5) . . ?
C8 Fe1 C1 161.30(6) . . ?
C2 Fe1 C1 40.46(5) . . ?
C5 Fe1 C1 40.42(5) . . ?
C12 O1 C13 108.95(11) . . ?
C1 N1 C14 114.10(10) . . ?
C1 N1 C11 114.23(10) . . ?
C14 N1 C11 111.37(10) . . ?
N1 C1 C2 126.14(11) . . ?
N1 C1 C5 126.13(11) . . ?
C2 C1 C5 107.66(11) . . ?
N1 C1 Fe1 130.89(9) . . ?
C2 C1 Fe1 68.28(7) . . ?
C5 C1 Fe1 68.50(7) . . ?
C3 C2 C1 108.11(11) . . ?
C3 C2 Fe1 69.06(7) . . ?
C1 C2 Fe1 71.26(7) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.3 . . ?
C4 C3 C2 108.01(11) . . ?
C4 C3 Fe1 69.59(7) . . ?
C2 C3 Fe1 69.99(7) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C3 C4 C5 108.23(11) . . ?
C3 C4 Fe1 69.54(7) . . ?
C5 C4 Fe1 70.20(7) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 107.95(11) . . ?
C4 C5 Fe1 68.91(7) . . ?
C1 C5 Fe1 71.07(7) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 125.6 . . ?
C10 C6 C7 107.89(13) . . ?
C10 C6 Fe1 69.46(8) . . ?
C7 C6 Fe1 69.47(8) . . ?
C10 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Fe1 C6 H6 126.6 . . ?
C8 C7 C6 107.87(13) . . ?
C8 C7 Fe1 69.82(8) . . ?
C6 C7 Fe1 69.75(8) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 107.99(13) . . ?
C9 C8 Fe1 69.66(8) . . ?
C7 C8 Fe1 69.53(8) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.4 . . ?
C10 C9 C8 108.19(13) . . ?
C10 C9 Fe1 69.53(8) . . ?
C8 C9 Fe1 69.79(8) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 126.3 . . ?
C9 C10 C6 108.06(13) . . ?
C9 C10 Fe1 69.86(8) . . ?
C6 C10 Fe1 69.91(8) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 125.8 . . ?
N1 C11 C12 110.33(12) . . ?
N1 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N1 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O1 C12 C11 112.16(12) . . ?
O1 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
O1 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O1 C13 C14 111.16(11) . . ?
O1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
O1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 C13 109.75(11) . . ?
N1 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
N1 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_dr57
_database_code_depnum_ccdc_archive 'CCDC 2517191'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 Br Fe N O'
_chemical_formula_sum            'C14 H16 Br Fe N O'
_chemical_formula_weight         350.04

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'

_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                   10.3806(5)
_cell_length_b                   9.2842(4)
_cell_length_c                   27.3337(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.979(2)
_cell_angle_gamma                90
_cell_volume                     2632.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    4.167
_shelx_estimated_absorpt_T_min   0.435
_shelx_estimated_absorpt_T_max   0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.55
_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            54119
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.963
_diffrn_reflns_theta_max         27.496
_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             6026
_reflns_number_gt                5896
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (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)+(0.0179P)²+1.7621P] 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         6026
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0427
_refine_ls_wR_factor_gt          0.0424
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Br1 Br 0.50447(2) 0.01063(2) 0.57905(2) 0.02217(4) Uani 1 1 d . . . . .
Fe1 Fe 0.55760(2) 0.38163(2) 0.59324(2) 0.01218(4) Uani 1 1 d . . . . .
O1 O 0.37726(10) 0.25934(10) 0.77883(3) 0.01963(19) Uani 1 1 d . . . . .
N1 N 0.37943(10) 0.39948(11) 0.68650(4) 0.0130(2) Uani 1 1 d . . . . .
C1 C 0.41083(11) 0.44527(13) 0.63972(4) 0.0130(2) Uani 1 1 d . . . . .
C2 C 0.49405(12) 0.56270(14) 0.62836(5) 0.0152(2) Uani 1 1 d . . . . .
H2 H 0.543894 0.618102 0.651288 0.018 Uiso 1 1 calc R U . . .
C3 C 0.48889(13) 0.58187(14) 0.57648(5) 0.0177(3) Uani 1 1 d . . . . .
H3 H 0.532885 0.654087 0.558957 0.021 Uiso 1 1 calc R U . . .
C4 C 0.40642(13) 0.47405(15) 0.55553(5) 0.0176(3) Uani 1 1 d . . . . .
H4 H 0.385722 0.461847 0.521658 0.021 Uiso 1 1 calc R U . . .
C5 C 0.36033(12) 0.38751(14) 0.59443(5) 0.0148(2) Uani 1 1 d . . . . .
H5 H 0.305682 0.305839 0.590876 0.018 Uiso 1 1 calc R U . . .
C6 C 0.61150(12) 0.17453(14) 0.58426(5) 0.0159(2) Uani 1 1 d . . . . .
C7 C 0.66619(12) 0.22775(15) 0.62910(5) 0.0179(3) Uani 1 1 d . . . . .
H7 H 0.653137 0.190251 0.660881 0.022 Uiso 1 1 calc R U . . .
C8 C 0.74438(13) 0.34816(15) 0.61723(6) 0.0225(3) Uani 1 1 d . . . . .
H8 H 0.792568 0.405914 0.639967 0.027 Uiso 1 1 calc R U . . .
C9 C 0.73800(13) 0.36718(16) 0.56557(6) 0.0234(3) Uani 1 1 d . . . . .
H9 H 0.781401 0.439682 0.547968 0.028 Uiso 1 1 calc R U . . .
C10 C 0.65554(13) 0.25919(15) 0.54465(5) 0.0199(3) Uani 1 1 d . . . . .
H10 H 0.634080 0.246136 0.510875 0.024 Uiso 1 1 calc R U . . .
C11 C 0.33748(13) 0.25004(14) 0.69047(5) 0.0168(2) Uani 1 1 d . . . . .
H11A H 0.411066 0.184764 0.685090 0.020 Uiso 1 1 calc R U . . .
H11B H 0.269648 0.229574 0.665068 0.020 Uiso 1 1 calc R U . . .
C12 C 0.28525(13) 0.22349(15) 0.74080(5) 0.0197(3) Uani 1 1 d . . . . .
H12A H 0.206462 0.281923 0.744638 0.024 Uiso 1 1 calc R U . . .
H12B H 0.261202 0.120748 0.743753 0.024 Uiso 1 1 calc R U . . .
C13 C 0.41327(14) 0.40712(14) 0.77500(5) 0.0189(3) Uani 1 1 d . . . . .
H13A H 0.476681 0.431164 0.801639 0.023 Uiso 1 1 calc R U . . .
H13B H 0.336359 0.468577 0.778898 0.023 Uiso 1 1 calc R U . . .
C14 C 0.47135(12) 0.43826(14) 0.72602(5) 0.0159(2) Uani 1 1 d . . . . .
H14A H 0.492987 0.541852 0.723797 0.019 Uiso 1 1 calc R U . . .
H14B H 0.551739 0.382122 0.722915 0.019 Uiso 1 1 calc R U . . .
Br2 Br -0.04701(2) 1.08702(2) 0.67688(2) 0.02715(4) Uani 1 1 d . . . . .
Fe2 Fe 0.08202(2) 0.74324(2) 0.65656(2) 0.01170(4) Uani 1 1 d . . . . .
O2 O -0.12304(10) 0.89111(11) 0.46942(4) 0.0242(2) Uani 1 1 d . . . . .
N2 N -0.08300(10) 0.72009(12) 0.55473(4) 0.0138(2) Uani 1 1 d . . . . .
C21 C -0.04276(12) 0.66497(13) 0.60031(5) 0.0133(2) Uani 1 1 d . . . . .
C22 C 0.06499(12) 0.57134(14) 0.60973(5) 0.0159(2) Uani 1 1 d . . . . .
H22 H 0.127136 0.544208 0.586745 0.019 Uiso 1 1 calc R U . . .
C23 C 0.06295(13) 0.52583(14) 0.65956(5) 0.0176(3) Uani 1 1 d . . . . .
H23 H 0.121767 0.460853 0.675251 0.021 Uiso 1 1 calc R U . . .
C24 C -0.04248(13) 0.59482(14) 0.68155(5) 0.0179(3) Uani 1 1 d . . . . .
H24 H -0.066288 0.584183 0.714604 0.021 Uiso 1 1 calc R U . . .
C25 C -0.10673(12) 0.68305(14) 0.64545(5) 0.0152(2) Uani 1 1 d . . . . .
H25 H -0.179154 0.743100 0.650525 0.018 Uiso 1 1 calc R U . . .
C26 C 0.08929(13) 0.95242(14) 0.67606(5) 0.0172(2) Uani 1 1 d . . . . .
C27 C 0.16842(13) 0.93147(14) 0.63530(5) 0.0189(3) Uani 1 1 d . . . . .
H27 H 0.160160 0.977895 0.604380 0.023 Uiso 1 1 calc R U . . .
C28 C 0.26263(13) 0.82708(16) 0.64996(6) 0.0247(3) Uani 1 1 d . . . . .
H28 H 0.328450 0.790468 0.630107 0.030 Uiso 1 1 calc R U . . .
C29 C 0.24177(14) 0.78676(16) 0.69927(6) 0.0258(3) Uani 1 1 d . . . . .
H29 H 0.291711 0.719310 0.717916 0.031 Uiso 1 1 calc R U . . .
C30 C 0.13342(15) 0.86450(15) 0.71600(5) 0.0218(3) Uani 1 1 d . . . . .
H30 H 0.097716 0.858874 0.747485 0.026 Uiso 1 1 calc R U . . .
C31 C -0.15924(14) 0.85267(15) 0.55597(5) 0.0194(3) Uani 1 1 d . . . . .
H31A H -0.103393 0.934432 0.566261 0.023 Uiso 1 1 calc R U . . .
H31B H -0.228110 0.842641 0.579908 0.023 Uiso 1 1 calc R U . . .
C32 C -0.21856(14) 0.88135(16) 0.50534(5) 0.0223(3) Uani 1 1 d . . . . .
H32A H -0.279314 0.802692 0.496408 0.027 Uiso 1 1 calc R U . . .
H32B H -0.267993 0.972493 0.505886 0.027 Uiso 1 1 calc R U . . .
C33 C -0.04798(15) 0.76323(17) 0.46864(5) 0.0237(3) Uani 1 1 d . . . . .
H33A H 0.019143 0.773487 0.444011 0.028 Uiso 1 1 calc R U . . .
H33B H -0.103999 0.681286 0.458676 0.028 Uiso 1 1 calc R U . . .
C34 C 0.01583(13) 0.73113(16) 0.51804(5) 0.0196(3) Uani 1 1 d . . . . .
H34A H 0.064402 0.639571 0.516500 0.024 Uiso 1 1 calc R U . . .
H34B H 0.077227 0.809007 0.527158 0.024 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 C6 1.8865(13) . ?
Fe1 C6 2.0199(13) . ?
Fe1 C4 2.0370(13) . ?
Fe1 C3 2.0377(13) . ?
Fe1 C10 2.0452(13) . ?
Fe1 C9 2.0481(13) . ?
Fe1 C7 2.0485(13) . ?
Fe1 C8 2.0489(13) . ?
Fe1 C5 2.0498(12) . ?
Fe1 C2 2.0560(13) . ?
Fe1 C1 2.1020(12) . ?
O1 C12 1.4266(16) . ?
O1 C13 1.4268(16) . ?
N1 C1 1.3966(16) . ?
N1 C11 1.4594(16) . ?
N1 C14 1.4615(16) . ?
C1 C5 1.4317(17) . ?
C1 C2 1.4317(18) . ?
C2 C3 1.4286(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.4284(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4215(19) . ?
C6 C10 1.4257(18) . ?
C7 C8 1.425(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.5162(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5151(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
Br2 C26 1.8884(13) . ?
Fe2 C26 2.0147(13) . ?
Fe2 C24 2.0240(13) . ?
Fe2 C23 2.0300(13) . ?
Fe2 C30 2.0329(13) . ?
Fe2 C29 2.0353(14) . ?
Fe2 C28 2.0437(14) . ?
Fe2 C22 2.0495(13) . ?
Fe2 C25 2.0500(13) . ?
Fe2 C27 2.0572(13) . ?
Fe2 C21 2.1052(12) . ?
O2 C33 1.4207(17) . ?
O2 C32 1.4222(17) . ?
N2 C21 1.3975(16) . ?
N2 C34 1.4628(16) . ?
N2 C31 1.4644(16) . ?
C21 C25 1.4310(17) . ?
C21 C22 1.4328(17) . ?
C22 C23 1.4269(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.4194(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.4298(18) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.4202(19) . ?
C26 C30 1.4260(18) . ?
C27 C28 1.4245(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.423(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.425(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.5187(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.5129(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 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
C6 Fe1 C4 123.46(6) . . ?
C6 Fe1 C3 159.63(5) . . ?
C4 Fe1 C3 40.92(6) . . ?
C6 Fe1 C10 41.06(5) . . ?
C4 Fe1 C10 107.29(6) . . ?
C3 Fe1 C10 122.62(5) . . ?
C6 Fe1 C9 68.41(5) . . ?
C4 Fe1 C9 122.62(6) . . ?
C3 Fe1 C9 107.11(6) . . ?
C10 Fe1 C9 40.75(6) . . ?
C6 Fe1 C7 40.89(5) . . ?
C4 Fe1 C7 159.63(6) . . ?
C3 Fe1 C7 157.89(6) . . ?
C10 Fe1 C7 69.23(6) . . ?
C9 Fe1 C7 68.65(6) . . ?
C6 Fe1 C8 68.38(5) . . ?
C4 Fe1 C8 158.40(6) . . ?
C3 Fe1 C8 122.03(6) . . ?
C10 Fe1 C8 68.74(6) . . ?
C9 Fe1 C8 40.63(6) . . ?
C7 Fe1 C8 40.72(5) . . ?
C6 Fe1 C5 107.96(5) . . ?
C4 Fe1 C5 40.91(5) . . ?
C3 Fe1 C5 68.73(5) . . ?
C10 Fe1 C5 122.99(6) . . ?
C9 Fe1 C5 159.11(6) . . ?
C7 Fe1 C5 122.99(5) . . ?
C8 Fe1 C5 159.02(6) . . ?
C6 Fe1 C2 158.41(5) . . ?
C4 Fe1 C2 68.77(5) . . ?
C3 Fe1 C2 40.85(5) . . ?
C10 Fe1 C2 158.82(5) . . ?
C9 Fe1 C2 122.56(6) . . ?
C7 Fe1 C2 121.80(5) . . ?
C8 Fe1 C2 106.85(6) . . ?
C5 Fe1 C2 68.53(5) . . ?
C6 Fe1 C1 123.41(5) . . ?
C4 Fe1 C1 68.01(5) . . ?
C3 Fe1 C1 67.92(5) . . ?
C10 Fe1 C1 159.34(5) . . ?
C9 Fe1 C1 158.86(6) . . ?
C7 Fe1 C1 107.77(5) . . ?
C8 Fe1 C1 123.15(6) . . ?
C5 Fe1 C1 40.32(5) . . ?
C2 Fe1 C1 40.26(5) . . ?
C12 O1 C13 109.96(10) . . ?
C1 N1 C11 115.92(10) . . ?
C1 N1 C14 115.77(10) . . ?
C11 N1 C14 111.60(10) . . ?
N1 C1 C5 125.98(11) . . ?
N1 C1 C2 126.29(11) . . ?
C5 C1 C2 107.66(11) . . ?
N1 C1 Fe1 131.66(9) . . ?
C5 C1 Fe1 67.88(7) . . ?
C2 C1 Fe1 68.14(7) . . ?
C3 C2 C1 107.93(11) . . ?
C3 C2 Fe1 68.89(7) . . ?
C1 C2 Fe1 71.60(7) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.1 . . ?
C4 C3 C2 108.23(11) . . ?
C4 C3 Fe1 69.51(7) . . ?
C2 C3 Fe1 70.26(7) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 107.95(11) . . ?
C3 C4 Fe1 69.56(7) . . ?
C5 C4 Fe1 70.03(7) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 108.12(11) . . ?
C4 C5 Fe1 69.06(7) . . ?
C1 C5 Fe1 71.80(7) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 124.8 . . ?
C7 C6 C10 109.52(12) . . ?
C7 C6 Br1 124.20(10) . . ?
C10 C6 Br1 126.21(10) . . ?
C7 C6 Fe1 70.63(7) . . ?
C10 C6 Fe1 70.42(7) . . ?
Br1 C6 Fe1 127.74(7) . . ?
C6 C7 C8 106.86(12) . . ?
C6 C7 Fe1 68.47(7) . . ?
C8 C7 Fe1 69.66(8) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 H7 126.6 . . ?
Fe1 C7 H7 126.8 . . ?
C9 C8 C7 108.42(13) . . ?
C9 C8 Fe1 69.65(8) . . ?
C7 C8 Fe1 69.62(7) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.5 . . ?
C8 C9 C10 108.52(12) . . ?
C8 C9 Fe1 69.72(8) . . ?
C10 C9 Fe1 69.52(7) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 126.6 . . ?
C9 C10 C6 106.69(12) . . ?
C9 C10 Fe1 69.73(8) . . ?
C6 C10 Fe1 68.52(7) . . ?
C9 C10 H10 126.7 . . ?
C6 C10 H10 126.7 . . ?
Fe1 C10 H10 126.6 . . ?
N1 C11 C12 109.82(11) . . ?
N1 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N1 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O1 C12 C11 111.83(11) . . ?
O1 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
O1 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
O1 C13 C14 111.19(11) . . ?
O1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
O1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 C13 109.67(11) . . ?
N1 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
N1 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C26 Fe2 C24 125.84(6) . . ?
C26 Fe2 C23 161.91(6) . . ?
C24 Fe2 C23 40.99(5) . . ?
C26 Fe2 C30 41.26(5) . . ?
C24 Fe2 C30 105.09(6) . . ?
C23 Fe2 C30 122.79(6) . . ?
C26 Fe2 C29 68.56(6) . . ?
C24 Fe2 C29 117.30(6) . . ?
C23 Fe2 C29 104.65(6) . . ?
C30 Fe2 C29 41.01(6) . . ?
C26 Fe2 C28 68.29(6) . . ?
C24 Fe2 C28 152.56(6) . . ?
C23 Fe2 C28 118.25(6) . . ?
C30 Fe2 C28 69.10(6) . . ?
C29 Fe2 C28 40.82(7) . . ?
C26 Fe2 C22 156.56(5) . . ?
C24 Fe2 C22 68.80(5) . . ?
C23 Fe2 C22 40.94(5) . . ?
C30 Fe2 C22 160.90(5) . . ?
C29 Fe2 C22 124.32(6) . . ?
C28 Fe2 C22 107.52(6) . . ?
C26 Fe2 C25 109.20(5) . . ?
C24 Fe2 C25 41.09(5) . . ?
C23 Fe2 C25 68.96(5) . . ?
C30 Fe2 C25 119.51(6) . . ?
C29 Fe2 C25 153.48(6) . . ?
C28 Fe2 C25 164.96(6) . . ?
C22 Fe2 C25 68.52(5) . . ?
C26 Fe2 C27 40.81(6) . . ?
C24 Fe2 C27 164.44(6) . . ?
C23 Fe2 C27 154.18(6) . . ?
C30 Fe2 C27 69.53(6) . . ?
C29 Fe2 C27 68.83(6) . . ?
C28 Fe2 C27 40.65(6) . . ?
C22 Fe2 C27 120.94(6) . . ?
C25 Fe2 C27 127.84(5) . . ?
C26 Fe2 C21 122.85(5) . . ?
C24 Fe2 C21 68.13(5) . . ?
C23 Fe2 C21 68.16(5) . . ?
C30 Fe2 C21 155.89(6) . . ?
C29 Fe2 C21 162.94(6) . . ?
C28 Fe2 C21 127.60(6) . . ?
C22 Fe2 C21 40.32(5) . . ?
C25 Fe2 C21 40.26(5) . . ?
C27 Fe2 C21 110.50(5) . . ?
C33 O2 C32 110.67(11) . . ?
C21 N2 C34 116.22(10) . . ?
C21 N2 C31 115.61(10) . . ?
C34 N2 C31 110.45(11) . . ?
N2 C21 C25 126.32(11) . . ?
N2 C21 C22 126.15(11) . . ?
C25 C21 C22 107.39(11) . . ?
N2 C21 Fe2 133.02(9) . . ?
C25 C21 Fe2 67.80(7) . . ?
C22 C21 Fe2 67.75(7) . . ?
C23 C22 C21 108.30(11) . . ?
C23 C22 Fe2 68.79(7) . . ?
C21 C22 Fe2 71.93(7) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
Fe2 C22 H22 125.0 . . ?
C24 C23 C22 107.92(11) . . ?
C24 C23 Fe2 69.28(7) . . ?
C22 C23 Fe2 70.26(7) . . ?
C24 C23 H23 126.0 . . ?
C22 C23 H23 126.0 . . ?
Fe2 C23 H23 126.0 . . ?
C23 C24 C25 108.32(11) . . ?
C23 C24 Fe2 69.73(7) . . ?
C25 C24 Fe2 70.43(7) . . ?
C23 C24 H24 125.8 . . ?
C25 C24 H24 125.8 . . ?
Fe2 C24 H24 125.6 . . ?
C24 C25 C21 107.97(11) . . ?
C24 C25 Fe2 68.48(7) . . ?
C21 C25 Fe2 71.94(7) . . ?
C24 C25 H25 126.0 . . ?
C21 C25 H25 126.0 . . ?
Fe2 C25 H25 125.1 . . ?
C27 C26 C30 110.06(12) . . ?
C27 C26 Br2 123.63(10) . . ?
C30 C26 Br2 126.21(11) . . ?
C27 C26 Fe2 71.20(8) . . ?
C30 C26 Fe2 70.06(8) . . ?
Br2 C26 Fe2 128.30(7) . . ?
C26 C27 C28 106.41(12) . . ?
C26 C27 Fe2 67.98(7) . . ?
C28 C27 Fe2 69.17(8) . . ?
C26 C27 H27 126.8 . . ?
C28 C27 H27 126.8 . . ?
Fe2 C27 H27 127.6 . . ?
C29 C28 C27 108.67(13) . . ?
C29 C28 Fe2 69.27(8) . . ?
C27 C28 Fe2 70.18(8) . . ?
C29 C28 H28 125.7 . . ?
C27 C28 H28 125.7 . . ?
Fe2 C28 H28 126.5 . . ?
C28 C29 C30 108.57(12) . . ?
C28 C29 Fe2 69.91(8) . . ?
C30 C29 Fe2 69.40(8) . . ?
C28 C29 H29 125.7 . . ?
C30 C29 H29 125.7 . . ?
Fe2 C29 H29 126.6 . . ?
C29 C30 C26 106.28(13) . . ?
C29 C30 Fe2 69.59(8) . . ?
C26 C30 Fe2 68.69(7) . . ?
C29 C30 H30 126.9 . . ?
C26 C30 H30 126.9 . . ?
Fe2 C30 H30 126.4 . . ?
N2 C31 C32 109.18(11) . . ?
N2 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
N2 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
O2 C32 C31 111.71(11) . . ?
O2 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
O2 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
O2 C33 C34 112.00(11) . . ?
O2 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
O2 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N2 C34 C33 109.26(11) . . ?
N2 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 . . ?
N2 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_dr79
_database_code_depnum_ccdc_archive 'CCDC 2517198'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Au Cl Fe N O P'
_chemical_formula_sum            'C26 H26 Au Cl Fe N O P'
_chemical_formula_weight         687.71

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'
Au Au -2.0133 8.8022 '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'
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'

_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                   15.1704(9)
_cell_length_b                   13.7789(8)
_cell_length_c                   11.3953(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.084(2)
_cell_angle_gamma                90
_cell_volume                     2381.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    6.961
_shelx_estimated_absorpt_T_min   0.384
_shelx_estimated_absorpt_T_max   0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(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            23927
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5473
_reflns_number_gt                5109
_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 vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (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)+(0.0116P)²+1.4194P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00180(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5473
_refine_ls_number_parameters     355
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0341
_refine_ls_wR_factor_gt          0.0332
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.110
_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
Au1 Au 0.23544(2) 0.48767(2) 0.14164(2) 0.01687(3) Uani 1 1 d . . . . .
Cl1 Cl 0.13727(4) 0.48039(4) -0.01165(5) 0.02819(12) Uani 1 1 d . . . . .
Fe1 Fe 0.22999(2) 0.38385(2) 0.51201(2) 0.02009(7) Uani 1 1 d . . . . .
P1 P 0.33403(3) 0.49729(4) 0.28866(5) 0.01651(10) Uani 1 1 d . . . . .
O1 O -0.04238(11) 0.25162(14) 0.22496(14) 0.0363(4) Uani 1 1 d . . . . .
N1 N 0.02963(11) 0.35449(14) 0.42195(15) 0.0236(4) Uani 1 1 d . . . . .
C1 C 0.09024(14) 0.39577(16) 0.50083(19) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.12022(14) 0.35394(19) 0.60899(18) 0.0298(5) Uani 1 1 d . . . . .
H2 H 0.105259 0.291385 0.637454 0.036 Uiso 1 1 calc R U . . .
C3 C 0.17647(16) 0.4223(2) 0.6668(2) 0.0390(6) Uani 1 1 d . . . . .
H3 H 0.203688 0.414338 0.741991 0.047 Uiso 1 1 calc R U . . .
C4 C 0.18473(18) 0.50407(19) 0.5930(3) 0.0402(7) Uani 1 1 d . . . . .
H4 H 0.219117 0.560280 0.609255 0.048 Uiso 1 1 calc R U . . .
C5 C 0.13267(16) 0.48740(16) 0.4904(2) 0.0312(5) Uani 1 1 d . . . . .
H5 H 0.127022 0.530307 0.425479 0.037 Uiso 1 1 calc R U . . .
C6 C 0.32496(12) 0.40047(14) 0.39140(17) 0.0178(4) Uani 1 1 d . . . . .
C7 C 0.27747(13) 0.31166(15) 0.36971(18) 0.0206(4) Uani 1 1 d . . . . .
H7 H 0.245669 0.295458 0.299808 0.025 Uiso 1 1 calc R U . . .
C8 C 0.28653(15) 0.25270(16) 0.4710(2) 0.0291(5) Uani 1 1 d . . . . .
H8 H 0.261429 0.190144 0.480900 0.035 Uiso 1 1 calc R U . . .
C9 C 0.33947(15) 0.30294(18) 0.5551(2) 0.0320(5) Uani 1 1 d . . . . .
H9 H 0.356212 0.279312 0.630574 0.038 Uiso 1 1 calc R U . . .
C10 C 0.36325(13) 0.39432(17) 0.50772(18) 0.0246(4) Uani 1 1 d . . . . .
H10 H 0.398092 0.442630 0.545844 0.029 Uiso 1 1 calc R U . . .
C11 C 0.44746(14) 0.49270(15) 0.23914(19) 0.0226(4) Uani 1 1 d . . . . .
C12A C 0.4872(3) 0.5796(3) 0.2016(4) 0.0322(11) Uani 0.628(8) 1 d . U P A 1
H12A H 0.456497 0.639615 0.205128 0.039 Uiso 0.628(8) 1 calc R U P A 1
C13A C 0.5727(3) 0.5752(4) 0.1591(5) 0.0420(13) Uani 0.628(8) 1 d . U P A 1
H13A H 0.599816 0.632837 0.131707 0.050 Uiso 0.628(8) 1 calc R U P A 1
C14 C 0.61881(17) 0.4887(2) 0.1559(2) 0.0410(7) Uani 1 1 d . . . . .
H14 H 0.675541 0.486134 0.122121 0.049 Uiso 1 1 calc R U . A 1
C15A C 0.5802(3) 0.4034(4) 0.2039(5) 0.0330(12) Uani 0.628(8) 1 d . U P A 1
H15A H 0.612478 0.344400 0.207654 0.040 Uiso 0.628(8) 1 calc R U P A 1
C16A C 0.4942(4) 0.4078(4) 0.2454(5) 0.0246(12) Uani 0.628(8) 1 d . U P A 1
H16A H 0.468085 0.351623 0.278142 0.029 Uiso 0.628(8) 1 calc R U P A 1
C12B C 0.4730(4) 0.5513(5) 0.1399(7) 0.0299(18) Uani 0.372(8) 1 d . U P A 2
H12B H 0.430210 0.590480 0.100754 0.036 Uiso 0.372(8) 1 calc R U P A 2
C13B C 0.5588(5) 0.5509(6) 0.1015(8) 0.0358(19) Uani 0.372(8) 1 d . U P A 2
H13B H 0.576350 0.592173 0.039358 0.043 Uiso 0.372(8) 1 calc R U P A 2
C15B C 0.5941(6) 0.4301(7) 0.2316(8) 0.033(2) Uani 0.372(8) 1 d . U P A 2
H15B H 0.636011 0.385418 0.262828 0.040 Uiso 0.372(8) 1 calc R U P A 2
C16B C 0.5077(7) 0.4265(7) 0.2732(8) 0.025(2) Uani 0.372(8) 1 d . U P A 2
H16B H 0.491659 0.376557 0.326203 0.030 Uiso 0.372(8) 1 calc R U P A 2
C17 C 0.32695(14) 0.61027(15) 0.36929(19) 0.0232(4) Uani 1 1 d . . . . .
C18 C 0.25184(14) 0.66818(16) 0.35941(18) 0.0230(4) Uani 1 1 d . . . . .
H18 H 0.206185 0.651073 0.305076 0.028 Uiso 1 1 calc R U . . .
C19 C 0.24317(17) 0.75045(17) 0.4281(2) 0.0325(5) Uani 1 1 d . . . . .
H19 H 0.194796 0.792672 0.412797 0.039 Uiso 1 1 calc R U . B 1
C20A C 0.2987(6) 0.7724(5) 0.5130(6) 0.0268(14) Uani 0.57(2) 1 d . U P C 1
H20A H 0.287080 0.825315 0.563935 0.032 Uiso 0.57(2) 1 calc R U P C 1
C21A C 0.3755(5) 0.7171(4) 0.5280(7) 0.0289(16) Uani 0.57(2) 1 d . U P C 1
H21A H 0.418783 0.735510 0.585059 0.035 Uiso 0.57(2) 1 calc R U P C 1
C22A C 0.3882(6) 0.6357(7) 0.4597(8) 0.0241(16) Uani 0.57(2) 1 d . U P C 1
H22A H 0.438579 0.596096 0.473554 0.029 Uiso 0.57(2) 1 calc R U P C 1
C20B C 0.3265(8) 0.7816(7) 0.4956(8) 0.030(2) Uani 0.43(2) 1 d . U P C 2
H20B H 0.326349 0.839842 0.540254 0.037 Uiso 0.43(2) 1 calc R U P C 2
C21B C 0.4011(7) 0.7263(6) 0.4923(10) 0.036(2) Uani 0.43(2) 1 d . U P C 2
H21B H 0.451848 0.745789 0.536255 0.044 Uiso 0.43(2) 1 calc R U P C 2
C22B C 0.4040(9) 0.6418(9) 0.4256(12) 0.030(2) Uani 0.43(2) 1 d . . P C 2
H22B H 0.457412 0.606445 0.418668 0.036 Uiso 0.43(2) 1 calc R U P C 2
C23 C 0.02692(16) 0.39755(18) 0.30455(19) 0.0320(5) Uani 1 1 d . . . . .
H23A H 0.083778 0.386008 0.265678 0.038 Uiso 1 1 calc R U . . .
H23B H 0.018225 0.468549 0.311009 0.038 Uiso 1 1 calc R U . . .
C24 C -0.04701(17) 0.3542(2) 0.2314(2) 0.0413(7) Uani 1 1 d . . . . .
H24A H -0.104074 0.372962 0.265510 0.050 Uiso 1 1 calc R U . . .
H24B H -0.045044 0.381287 0.151082 0.050 Uiso 1 1 calc R U . . .
C25 C -0.04555(16) 0.2118(2) 0.3402(2) 0.0383(6) Uani 1 1 d . . . . .
H25A H -0.042498 0.140161 0.335436 0.046 Uiso 1 1 calc R U . . .
H25B H -0.102316 0.229382 0.376038 0.046 Uiso 1 1 calc R U . . .
C26 C 0.02970(15) 0.24868(17) 0.4173(2) 0.0290(5) Uani 1 1 d . . . . .
H26A H 0.023911 0.222283 0.497588 0.035 Uiso 1 1 calc R U . . .
H26B H 0.086413 0.225738 0.385861 0.035 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
Au1 P1 2.2285(5) . ?
Au1 Cl1 2.2762(5) . ?
Fe1 C4 2.023(2) . ?
Fe1 C6 2.0229(19) . ?
Fe1 C3 2.027(2) . ?
Fe1 C10 2.028(2) . ?
Fe1 C7 2.045(2) . ?
Fe1 C9 2.052(2) . ?
Fe1 C2 2.058(2) . ?
Fe1 C8 2.058(2) . ?
Fe1 C5 2.064(2) . ?
Fe1 C1 2.128(2) . ?
P1 C6 1.782(2) . ?
P1 C17 1.812(2) . ?
P1 C11 1.822(2) . ?
O1 C24 1.416(3) . ?
O1 C25 1.425(3) . ?
N1 C1 1.395(3) . ?
N1 C26 1.459(3) . ?
N1 C23 1.463(3) . ?
C1 C5 1.423(3) . ?
C1 C2 1.427(3) . ?
C2 C3 1.424(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.439(3) . ?
C6 C10 1.440(3) . ?
C7 C8 1.416(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16B 1.344(10) . ?
C11 C16A 1.369(6) . ?
C11 C12A 1.411(4) . ?
C11 C12B 1.448(7) . ?
C12A C13A 1.394(6) . ?
C12A H12A 0.9500 . ?
C13A C14 1.382(6) . ?
C13A H13A 0.9500 . ?
C14 C15B 1.244(10) . ?
C14 C13B 1.387(8) . ?
C14 C15A 1.428(6) . ?
C14 H14 0.9500 . ?
C15A C16A 1.396(7) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C12B C13B 1.381(10) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C15B C16B 1.403(14) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17 C22B 1.393(12) . ?
C17 C18 1.394(3) . ?
C17 C22A 1.418(9) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20A 1.306(7) . ?
C19 C20B 1.529(11) . ?
C19 H19 0.9500 . ?
C20A C21A 1.400(8) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.381(10) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C20B C21B 1.366(11) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.391(14) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23 C24 1.508(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
P1 Au1 Cl1 178.40(2) . . ?
C4 Fe1 C6 118.00(9) . . ?
C4 Fe1 C3 40.85(12) . . ?
C6 Fe1 C3 149.78(9) . . ?
C4 Fe1 C10 107.45(10) . . ?
C6 Fe1 C10 41.63(8) . . ?
C3 Fe1 C10 114.73(9) . . ?
C4 Fe1 C7 152.61(10) . . ?
C6 Fe1 C7 41.43(8) . . ?
C3 Fe1 C7 166.04(10) . . ?
C10 Fe1 C7 69.47(9) . . ?
C4 Fe1 C9 128.02(12) . . ?
C6 Fe1 C9 68.92(8) . . ?
C3 Fe1 C9 105.64(10) . . ?
C10 Fe1 C9 40.70(9) . . ?
C7 Fe1 C9 68.27(9) . . ?
C4 Fe1 C2 68.52(10) . . ?
C6 Fe1 C2 169.00(9) . . ?
C3 Fe1 C2 40.82(9) . . ?
C10 Fe1 C2 147.60(9) . . ?
C7 Fe1 C2 129.00(9) . . ?
C9 Fe1 C2 114.98(9) . . ?
C4 Fe1 C8 165.79(11) . . ?
C6 Fe1 C8 68.88(8) . . ?
C3 Fe1 C8 127.09(11) . . ?
C10 Fe1 C8 68.72(9) . . ?
C7 Fe1 C8 40.36(8) . . ?
C9 Fe1 C8 40.40(10) . . ?
C2 Fe1 C8 106.93(10) . . ?
C4 Fe1 C5 40.55(11) . . ?
C6 Fe1 C5 110.96(9) . . ?
C3 Fe1 C5 68.01(11) . . ?
C10 Fe1 C5 131.21(9) . . ?
C7 Fe1 C5 120.24(9) . . ?
C9 Fe1 C5 167.86(10) . . ?
C2 Fe1 C5 67.55(10) . . ?
C8 Fe1 C5 151.64(10) . . ?
C4 Fe1 C1 67.52(10) . . ?
C6 Fe1 C1 132.24(8) . . ?
C3 Fe1 C1 67.47(9) . . ?
C10 Fe1 C1 170.22(9) . . ?
C7 Fe1 C1 110.83(8) . . ?
C9 Fe1 C1 149.00(9) . . ?
C2 Fe1 C1 39.83(8) . . ?
C8 Fe1 C1 118.25(9) . . ?
C5 Fe1 C1 39.65(9) . . ?
C6 P1 C17 107.70(10) . . ?
C6 P1 C11 105.23(9) . . ?
C17 P1 C11 104.61(10) . . ?
C6 P1 Au1 112.97(7) . . ?
C17 P1 Au1 112.76(7) . . ?
C11 P1 Au1 112.92(7) . . ?
C24 O1 C25 109.47(19) . . ?
C1 N1 C26 115.47(17) . . ?
C1 N1 C23 115.51(19) . . ?
C26 N1 C23 111.84(18) . . ?
N1 C1 C5 127.0(2) . . ?
N1 C1 C2 126.0(2) . . ?
C5 C1 C2 107.0(2) . . ?
N1 C1 Fe1 130.61(14) . . ?
C5 C1 Fe1 67.77(13) . . ?
C2 C1 Fe1 67.43(12) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 Fe1 68.42(12) . . ?
C1 C2 Fe1 72.74(12) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 124.5 . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 Fe1 69.42(13) . . ?
C2 C3 Fe1 70.76(12) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.5 . . ?
C3 C4 C5 107.9(2) . . ?
C3 C4 Fe1 69.73(14) . . ?
C5 C4 Fe1 71.31(13) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 124.5 . . ?
C4 C5 C1 108.7(2) . . ?
C4 C5 Fe1 68.14(14) . . ?
C1 C5 Fe1 72.57(13) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 125.2 . . ?
C7 C6 C10 107.46(18) . . ?
C7 C6 P1 124.64(15) . . ?
C10 C6 P1 127.89(16) . . ?
C7 C6 Fe1 70.11(11) . . ?
C10 C6 Fe1 69.39(11) . . ?
P1 C6 Fe1 126.58(10) . . ?
C8 C7 C6 107.90(19) . . ?
C8 C7 Fe1 70.31(12) . . ?
C6 C7 Fe1 68.46(11) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.7 . . ?
C7 C8 C9 108.4(2) . . ?
C7 C8 Fe1 69.33(12) . . ?
C9 C8 Fe1 69.58(13) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.9 . . ?
C8 C9 C10 108.70(19) . . ?
C8 C9 Fe1 70.02(13) . . ?
C10 C9 Fe1 68.75(12) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe1 C9 H9 127.2 . . ?
C9 C10 C6 107.5(2) . . ?
C9 C10 Fe1 70.55(13) . . ?
C6 C10 Fe1 68.98(11) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 125.8 . . ?
C16A C11 C12A 121.1(3) . . ?
C16B C11 C12B 114.4(5) . . ?
C16B C11 P1 125.1(5) . . ?
C16A C11 P1 120.4(3) . . ?
C12A C11 P1 118.4(2) . . ?
C12B C11 P1 119.4(3) . . ?
C13A C12A C11 118.3(4) . . ?
C13A C12A H12A 120.9 . . ?
C11 C12A H12A 120.9 . . ?
C14 C13A C12A 121.4(4) . . ?
C14 C13A H13A 119.3 . . ?
C12A C13A H13A 119.3 . . ?
C15B C14 C13B 120.4(6) . . ?
C13A C14 C15A 119.2(3) . . ?
C13A C14 H14 120.4 . . ?
C15A C14 H14 120.4 . . ?
C16A C15A C14 119.1(5) . . ?
C16A C15A H15A 120.4 . . ?
C14 C15A H15A 120.4 . . ?
C11 C16A C15A 120.4(5) . . ?
C11 C16A H16A 119.8 . . ?
C15A C16A H16A 119.8 . . ?
C13B C12B C11 120.9(6) . . ?
C13B C12B H12B 119.5 . . ?
C11 C12B H12B 119.5 . . ?
C12B C13B C14 118.3(6) . . ?
C12B C13B H13B 120.8 . . ?
C14 C13B H13B 120.8 . . ?
C14 C15B C16B 123.6(8) . . ?
C14 C15B H15B 118.2 . . ?
C16B C15B H15B 118.2 . . ?
C11 C16B C15B 120.8(8) . . ?
C11 C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
C22B C17 C18 122.4(5) . . ?
C18 C17 C22A 116.1(4) . . ?
C22B C17 P1 116.4(5) . . ?
C18 C17 P1 120.48(16) . . ?
C22A C17 P1 122.4(4) . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20A C19 C18 122.8(4) . . ?
C18 C19 C20B 115.3(4) . . ?
C20A C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20A C21A 119.2(5) . . ?
C19 C20A H20A 120.4 . . ?
C21A C20A H20A 120.4 . . ?
C22A C21A C20A 119.9(6) . . ?
C22A C21A H21A 120.1 . . ?
C20A C21A H21A 120.1 . . ?
C21A C22A C17 120.9(7) . . ?
C21A C22A H22A 119.5 . . ?
C17 C22A H22A 119.5 . . ?
C21B C20B C19 120.4(7) . . ?
C21B C20B H20B 119.8 . . ?
C19 C20B H20B 119.8 . . ?
C20B C21B C22B 121.2(8) . . ?
C20B C21B H21B 119.4 . . ?
C22B C21B H21B 119.4 . . ?
C21B C22B C17 118.5(9) . . ?
C21B C22B H22B 120.7 . . ?
C17 C22B H22B 120.7 . . ?
N1 C23 C24 110.6(2) . . ?
N1 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
O1 C24 C23 112.78(19) . . ?
O1 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
O1 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O1 C25 C26 111.5(2) . . ?
O1 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
O1 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
N1 C26 C25 110.8(2) . . ?
N1 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_dr95
_database_code_depnum_ccdc_archive 'CCDC 2517199'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38 Au Cl Fe N O P, C H Cl3'
_chemical_formula_sum            'C27 H39 Au Cl4 Fe N O P'
_chemical_formula_weight         819.18

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'
Au Au -2.0133 8.8022 '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'
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'

_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                   10.1180(3)
_cell_length_b                   23.6712(9)
_cell_length_c                   12.7592(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.5600(10)
_cell_angle_gamma                90
_cell_volume                     3004.14(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    5.792
_shelx_estimated_absorpt_T_min   0.236
_shelx_estimated_absorpt_T_max   0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.62
_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            47570
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6865
_reflns_number_gt                6773
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (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)+(0.0118P)²+5.5117P] 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         6865
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0170
_refine_ls_wR_factor_ref         0.0403
_refine_ls_wR_factor_gt          0.0402
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Au1 Au 0.72556(2) 0.73377(2) 0.58700(2) 0.01564(3) Uani 1 1 d . . . . .
Cl1 Cl 0.71303(7) 0.82722(2) 0.63095(5) 0.03037(13) Uani 1 1 d . . . . .
Fe1 Fe 0.77465(3) 0.69337(2) 0.28667(2) 0.01546(6) Uani 1 1 d . . . . .
P1 P 0.73886(5) 0.64429(2) 0.53475(4) 0.01386(10) Uani 1 1 d . . . . .
O1 O 0.71757(19) 0.65432(9) -0.14886(15) 0.0336(4) Uani 1 1 d . . . . .
N1 N 0.68894(19) 0.71705(8) 0.03594(15) 0.0210(4) Uani 1 1 d . . . . .
C1 C 0.6905(2) 0.73268(9) 0.14176(17) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.7900(2) 0.76713(9) 0.20579(18) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.870318 0.780621 0.185860 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7479(2) 0.77777(9) 0.30491(18) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.793869 0.800379 0.361581 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6255(2) 0.74866(10) 0.30361(18) 0.0211(4) Uani 1 1 d . . . . .
H4 H 0.575190 0.748335 0.359558 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5905(2) 0.71986(9) 0.20420(18) 0.0191(4) Uani 1 1 d . . . . .
H5 H 0.514161 0.696319 0.183168 0.023 Uiso 1 1 calc R U . . .
C6 C 0.8108(2) 0.64114(9) 0.41643(17) 0.0168(4) Uani 1 1 d . . . . .
C7 C 0.7685(2) 0.60875(9) 0.32116(18) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.691893 0.584827 0.306861 0.025 Uiso 1 1 calc R U . . .
C8 C 0.8612(3) 0.61875(10) 0.25188(19) 0.0256(5) Uani 1 1 d . . . . .
H8 H 0.857079 0.602676 0.183133 0.031 Uiso 1 1 calc R U . . .
C9 C 0.9609(2) 0.65680(11) 0.3029(2) 0.0267(5) Uani 1 1 d . . . . .
H9 H 1.035106 0.670411 0.274181 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9311(2) 0.67113(10) 0.40412(18) 0.0213(4) Uani 1 1 d . . . . .
H10 H 0.981354 0.696034 0.454690 0.026 Uiso 1 1 calc R U . . .
C11 C 0.8464(2) 0.59975(9) 0.63307(16) 0.0153(4) Uani 1 1 d . . . . .
H11 H 0.805233 0.598971 0.698561 0.018 Uiso 1 1 calc R U . . .
C12 C 0.9874(2) 0.62533(9) 0.66491(18) 0.0197(4) Uani 1 1 d . . . . .
H12A H 1.031233 0.627112 0.601680 0.024 Uiso 1 1 calc R U . . .
H12B H 0.980141 0.664319 0.691353 0.024 Uiso 1 1 calc R U . . .
C13 C 1.0731(2) 0.58984(10) 0.7516(2) 0.0251(5) Uani 1 1 d . . . . .
H13A H 1.164659 0.606112 0.768858 0.030 Uiso 1 1 calc R U . . .
H13B H 1.033454 0.590978 0.816938 0.030 Uiso 1 1 calc R U . . .
C14 C 1.0821(2) 0.52867(10) 0.7161(2) 0.0232(5) Uani 1 1 d . . . . .
H14A H 1.130767 0.527115 0.655534 0.028 Uiso 1 1 calc R U . . .
H14B H 1.133572 0.506309 0.775401 0.028 Uiso 1 1 calc R U . . .
C15 C 0.9426(2) 0.50296(9) 0.6824(2) 0.0233(5) Uani 1 1 d . . . . .
H15A H 0.898305 0.500222 0.745231 0.028 Uiso 1 1 calc R U . . .
H15B H 0.951357 0.464273 0.654974 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8554(2) 0.53841(9) 0.59623(18) 0.0202(4) Uani 1 1 d . . . . .
H16A H 0.763984 0.521968 0.579489 0.024 Uiso 1 1 calc R U . . .
H16B H 0.894209 0.537610 0.530436 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5754(2) 0.60799(9) 0.50735(16) 0.0160(4) Uani 1 1 d . . . . .
H17 H 0.589634 0.569409 0.479477 0.019 Uiso 1 1 calc R U . . .
C18 C 0.5232(2) 0.60126(10) 0.61249(17) 0.0213(4) Uani 1 1 d . . . . .
H18A H 0.588225 0.578574 0.662920 0.026 Uiso 1 1 calc R U . . .
H18B H 0.516384 0.638956 0.644676 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3856(2) 0.57246(11) 0.59556(19) 0.0253(5) Uani 1 1 d . . . . .
H19A H 0.394961 0.532890 0.572906 0.030 Uiso 1 1 calc R U . . .
H19B H 0.352434 0.571779 0.663890 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2833(2) 0.60273(11) 0.51181(19) 0.0239(5) Uani 1 1 d . . . . .
H20A H 0.197806 0.581354 0.499286 0.029 Uiso 1 1 calc R U . . .
H20B H 0.265347 0.640803 0.538094 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3354(2) 0.60814(10) 0.40757(18) 0.0230(5) Uani 1 1 d . . . . .
H21A H 0.269350 0.629387 0.355364 0.028 Uiso 1 1 calc R U . . .
H21B H 0.345214 0.570025 0.377976 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4710(2) 0.63857(9) 0.42419(18) 0.0193(4) Uani 1 1 d . . . . .
H22A H 0.459737 0.677766 0.448143 0.023 Uiso 1 1 calc R U . . .
H22B H 0.503594 0.640322 0.355664 0.023 Uiso 1 1 calc R U . . .
C23 C 0.8210(2) 0.70784(11) 0.00695(19) 0.0255(5) Uani 1 1 d . . . . .
H23A H 0.863702 0.674013 0.044372 0.031 Uiso 1 1 calc R U . . .
H23B H 0.879711 0.740765 0.029475 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8063(3) 0.69969(12) -0.1122(2) 0.0327(6) Uani 1 1 d . . . . .
H24A H 0.771363 0.734915 -0.149042 0.039 Uiso 1 1 calc R U . . .
H24B H 0.895633 0.691897 -0.130184 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5892(3) 0.66567(14) -0.1234(2) 0.0348(6) Uani 1 1 d . . . . .
H25A H 0.526740 0.634609 -0.150671 0.042 Uiso 1 1 calc R U . . .
H25B H 0.553069 0.701019 -0.159084 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5962(2) 0.67151(12) -0.00413(19) 0.0274(5) Uani 1 1 d . . . . .
H26A H 0.505788 0.679994 0.011055 0.033 Uiso 1 1 calc R U . . .
H26B H 0.627714 0.635633 0.031893 0.033 Uiso 1 1 calc R U . . .
C1S C 0.6960(5) 0.46248(15) -0.0758(3) 0.0690(12) Uani 1 1 d . . . . .
H1S H 0.750997 0.434884 -0.096962 0.083 Uiso 1 1 d R U . . .
Cl1S Cl 0.64517(12) 0.44574(5) 0.04095(8) 0.0710(3) Uani 1 1 d . . . . .
Cl2S Cl 0.5304(2) 0.44882(12) -0.17598(16) 0.0563(7) Uani 0.468(4) 1 d . . P .
.
Cl3S Cl 0.7289(2) 0.53254(7) -0.0938(2) 0.0505(7) Uani 0.468(4) 1 d . . P . .
Cl2D Cl 0.6008(5) 0.48655(18) -0.17767(19) 0.1177(18) Uani 0.532(4) 1 d . . P .
.
Cl3D Cl 0.8360(6) 0.51435(18) -0.0272(3) 0.153(3) Uani 0.532(4) 1 d . . 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
Au1 P1 2.2320(5) . ?
Au1 Cl1 2.2911(6) . ?
Fe1 C3 2.035(2) . ?
Fe1 C4 2.038(2) . ?
Fe1 C10 2.039(2) . ?
Fe1 C6 2.045(2) . ?
Fe1 C2 2.049(2) . ?
Fe1 C9 2.049(2) . ?
Fe1 C7 2.054(2) . ?
Fe1 C8 2.056(2) . ?
Fe1 C5 2.063(2) . ?
Fe1 C1 2.105(2) . ?
P1 C6 1.794(2) . ?
P1 C11 1.836(2) . ?
P1 C17 1.840(2) . ?
O1 C25 1.421(3) . ?
O1 C24 1.423(3) . ?
N1 C1 1.397(3) . ?
N1 C26 1.459(3) . ?
N1 C23 1.467(3) . ?
C1 C2 1.430(3) . ?
C1 C5 1.430(3) . ?
C2 C3 1.429(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.435(3) . ?
C6 C10 1.442(3) . ?
C7 C8 1.422(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.534(3) . ?
C11 C12 1.535(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.526(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.534(3) . ?
C17 C18 1.537(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.529(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.523(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.523(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.530(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.512(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.517(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C1S Cl2D 1.576(5) . ?
C1S Cl1S 1.709(4) . ?
C1S Cl3S 1.715(4) . ?
C1S Cl3D 1.891(6) . ?
C1S Cl2S 1.939(6) . ?
C1S H1S 0.9298 . ?
Cl2S Cl2D 1.145(5) . ?
Cl3S Cl3D 1.321(6) . ?
Cl3S Cl2D 1.871(5) . ?

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
P1 Au1 Cl1 176.71(2) . . ?
C3 Fe1 C4 40.62(10) . . ?
C3 Fe1 C10 105.72(10) . . ?
C4 Fe1 C10 125.28(9) . . ?
C3 Fe1 C6 120.58(9) . . ?
C4 Fe1 C6 109.17(9) . . ?
C10 Fe1 C6 41.35(8) . . ?
C3 Fe1 C2 40.96(9) . . ?
C4 Fe1 C2 68.42(10) . . ?
C10 Fe1 C2 118.03(9) . . ?
C6 Fe1 C2 154.73(9) . . ?
C3 Fe1 C9 122.83(11) . . ?
C4 Fe1 C9 160.93(11) . . ?
C10 Fe1 C9 40.66(9) . . ?
C6 Fe1 C9 68.78(9) . . ?
C2 Fe1 C9 104.93(10) . . ?
C3 Fe1 C7 157.33(9) . . ?
C4 Fe1 C7 123.44(10) . . ?
C10 Fe1 C7 68.95(9) . . ?
C6 Fe1 C7 40.97(9) . . ?
C2 Fe1 C7 161.29(9) . . ?
C9 Fe1 C7 68.29(10) . . ?
C3 Fe1 C8 159.89(10) . . ?
C4 Fe1 C8 158.03(10) . . ?
C10 Fe1 C8 68.47(10) . . ?
C6 Fe1 C8 68.61(9) . . ?
C2 Fe1 C8 123.30(10) . . ?
C9 Fe1 C8 40.43(11) . . ?
C7 Fe1 C8 40.48(9) . . ?
C3 Fe1 C5 68.48(9) . . ?
C4 Fe1 C5 40.70(9) . . ?
C10 Fe1 C5 163.80(9) . . ?
C6 Fe1 C5 127.42(9) . . ?
C2 Fe1 C5 68.21(9) . . ?
C9 Fe1 C5 155.23(10) . . ?
C7 Fe1 C5 110.22(9) . . ?
C8 Fe1 C5 122.13(10) . . ?
C3 Fe1 C1 68.01(9) . . ?
C4 Fe1 C1 67.74(9) . . ?
C10 Fe1 C1 153.39(9) . . ?
C6 Fe1 C1 164.12(9) . . ?
C2 Fe1 C1 40.25(9) . . ?
C9 Fe1 C1 119.47(9) . . ?
C7 Fe1 C1 126.57(9) . . ?
C8 Fe1 C1 108.06(9) . . ?
C5 Fe1 C1 40.12(9) . . ?
C6 P1 C11 105.66(10) . . ?
C6 P1 C17 108.07(10) . . ?
C11 P1 C17 105.15(9) . . ?
C6 P1 Au1 110.30(7) . . ?
C11 P1 Au1 113.68(7) . . ?
C17 P1 Au1 113.50(7) . . ?
C25 O1 C24 109.3(2) . . ?
C1 N1 C26 115.27(19) . . ?
C1 N1 C23 115.71(18) . . ?
C26 N1 C23 111.04(19) . . ?
N1 C1 C2 125.8(2) . . ?
N1 C1 C5 126.7(2) . . ?
C2 C1 C5 107.4(2) . . ?
N1 C1 Fe1 131.49(16) . . ?
C2 C1 Fe1 67.74(12) . . ?
C5 C1 Fe1 68.33(12) . . ?
C3 C2 C1 108.2(2) . . ?
C3 C2 Fe1 69.02(13) . . ?
C1 C2 Fe1 72.02(12) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 124.7 . . ?
C4 C3 C2 107.8(2) . . ?
C4 C3 Fe1 69.81(13) . . ?
C2 C3 Fe1 70.02(13) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 125.7 . . ?
C3 C4 C5 108.5(2) . . ?
C3 C4 Fe1 69.57(13) . . ?
C5 C4 Fe1 70.56(12) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 125.7 . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 Fe1 68.73(12) . . ?
C1 C5 Fe1 71.54(12) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 125.3 . . ?
C7 C6 C10 107.32(19) . . ?
C7 C6 P1 129.13(17) . . ?
C10 C6 P1 123.50(17) . . ?
C7 C6 Fe1 69.86(12) . . ?
C10 C6 Fe1 69.11(12) . . ?
P1 C6 Fe1 128.04(11) . . ?
C8 C7 C6 108.0(2) . . ?
C8 C7 Fe1 69.82(13) . . ?
C6 C7 Fe1 69.17(12) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.6 . . ?
C9 C8 C7 108.4(2) . . ?
C9 C8 Fe1 69.55(13) . . ?
C7 C8 Fe1 69.70(13) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.5 . . ?
C8 C9 C10 108.5(2) . . ?
C8 C9 Fe1 70.03(13) . . ?
C10 C9 Fe1 69.28(13) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.5 . . ?
C9 C10 C6 107.8(2) . . ?
C9 C10 Fe1 70.06(13) . . ?
C6 C10 Fe1 69.54(12) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 125.9 . . ?
C16 C11 C12 110.51(17) . . ?
C16 C11 P1 113.28(14) . . ?
C12 C11 P1 111.12(14) . . ?
C16 C11 H11 107.2 . . ?
C12 C11 H11 107.2 . . ?
P1 C11 H11 107.2 . . ?
C13 C12 C11 110.59(18) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.37(19) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 111.13(19) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.49(19) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 110.98(18) . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C11 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C22 C17 C18 110.47(18) . . ?
C22 C17 P1 113.05(15) . . ?
C18 C17 P1 108.86(14) . . ?
C22 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
P1 C17 H17 108.1 . . ?
C19 C18 C17 111.85(18) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 111.9(2) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 110.68(19) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.32(19) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 111.08(18) . . ?
C21 C22 H22A 109.4 . . ?
C17 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C17 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N1 C23 C24 110.2(2) . . ?
N1 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N1 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O1 C24 C23 111.5(2) . . ?
O1 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
O1 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
O1 C25 C26 111.7(2) . . ?
O1 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
O1 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
N1 C26 C25 109.1(2) . . ?
N1 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
N1 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
Cl2D C1S Cl1S 124.5(3) . . ?
Cl2D C1S Cl3S 69.2(3) . . ?
Cl1S C1S Cl3S 115.9(2) . . ?
Cl2D C1S Cl3D 110.1(3) . . ?
Cl1S C1S Cl3D 101.1(2) . . ?
Cl3S C1S Cl3D 42.6(2) . . ?
Cl2D C1S Cl2S 36.2(2) . . ?
Cl1S C1S Cl2S 100.0(3) . . ?
Cl3S C1S Cl2S 103.8(3) . . ?
Cl3D C1S Cl2S 146.0(3) . . ?
Cl2D C1S H1S 108.8 . . ?
Cl1S C1S H1S 112.5 . . ?
Cl3S C1S H1S 120.0 . . ?
Cl3D C1S H1S 95.7 . . ?
Cl2S C1S H1S 100.5 . . ?
Cl2D Cl2S C1S 54.35(19) . . ?
Cl3D Cl3S C1S 75.8(2) . . ?
Cl3D Cl3S Cl2D 125.4(2) . . ?
C1S Cl3S Cl2D 51.91(19) . . ?
Cl2S Cl2D C1S 89.5(3) . . ?
Cl2S Cl2D Cl3S 144.2(2) . . ?
C1S Cl2D Cl3S 58.9(2) . . ?
Cl3S Cl3D C1S 61.6(2) . . ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_dr801
_database_code_depnum_ccdc_archive 'CCDC 2517200'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Au Cl Fe N O3 P'
_chemical_formula_sum            'C22 H22 Au Cl Fe N O3 P'
_chemical_formula_weight         667.64

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'
Au Au -2.0133 8.8022 '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'
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'

_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                   8.8936(3)
_cell_length_b                   11.0024(3)
_cell_length_c                   22.6977(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.4100(10)
_cell_angle_gamma                90
_cell_volume                     2191.10(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    7.569
_shelx_estimated_absorpt_T_min   0.396
_shelx_estimated_absorpt_T_max   0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.62
_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            31993
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5023
_reflns_number_gt                4880
_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)+(0.0098P)²+2.4535P] 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         5023
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0144
_refine_ls_wR_factor_ref         0.0323
_refine_ls_wR_factor_gt          0.0320
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Au1 Au 0.39124(2) 0.60918(2) 0.41698(2) 0.01504(3) Uani 1 1 d . . . . .
Cl1 Cl 0.33568(6) 0.42368(4) 0.45384(2) 0.02024(10) Uani 1 1 d . . . . .
Fe1 Fe 0.78167(3) 0.71961(3) 0.33037(2) 0.01869(6) Uani 1 1 d . . . . .
P1 P 0.44642(6) 0.78492(4) 0.37756(2) 0.01517(10) Uani 1 1 d . . . . .
O1 O 0.83418(18) 0.28843(16) 0.45789(7) 0.0292(4) Uani 1 1 d . . . . .
O2 O 0.41145(18) 1.02645(13) 0.40246(7) 0.0241(3) Uani 1 1 d . . . . .
O3 O 0.3214(3) 0.70689(18) 0.26677(8) 0.0502(6) Uani 1 1 d . . . . .
N1 N 0.8140(2) 0.43208(17) 0.35262(8) 0.0201(4) Uani 1 1 d . . . . .
C1 C 0.8022(3) 0.5313(2) 0.31401(9) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.9254(3) 0.6004(2) 0.29772(10) 0.0271(5) Uani 1 1 d . . . . .
H2 H 1.030288 0.590262 0.313630 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8639(3) 0.6872(2) 0.25347(11) 0.0323(5) Uani 1 1 d . . . . .
H3 H 0.920861 0.742976 0.233971 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7027(3) 0.6756(2) 0.24370(10) 0.0311(5) Uani 1 1 d . . . . .
H4 H 0.633005 0.722438 0.216633 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6635(3) 0.5812(2) 0.28165(9) 0.0241(5) Uani 1 1 d . . . . .
H5 H 0.563144 0.555726 0.284929 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6446(2) 0.80941(18) 0.37899(9) 0.0176(4) Uani 1 1 d . . . . .
C7 C 0.7626(2) 0.74533(19) 0.41782(9) 0.0199(4) Uani 1 1 d . . . . .
H7 H 0.747753 0.683755 0.445651 0.024 Uiso 1 1 calc R U . . .
C8 C 0.9050(3) 0.7907(2) 0.40706(10) 0.0257(5) Uani 1 1 d . . . . .
H8 H 1.002370 0.764428 0.426407 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8770(3) 0.8822(2) 0.36239(11) 0.0280(5) Uani 1 1 d . . . . .
H9 H 0.952740 0.927509 0.346953 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7169(3) 0.89458(19) 0.34464(10) 0.0230(4) Uani 1 1 d . . . . .
H10 H 0.666817 0.949192 0.315411 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3763(2) 0.90864(18) 0.41595(9) 0.0178(4) Uani 1 1 d . . . . .
C12 C 0.3419(3) 1.0988(2) 0.43897(11) 0.0282(5) Uani 1 1 d . . . . .
H12 H 0.346826 1.185042 0.439554 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2659(3) 1.0321(2) 0.47381(10) 0.0264(5) Uani 1 1 d . . . . .
H13 H 0.208446 1.061648 0.502574 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2883(2) 0.9085(2) 0.45925(9) 0.0209(4) Uani 1 1 d . . . . .
H14 H 0.249018 0.839171 0.476567 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3553(2) 0.80655(19) 0.30172(9) 0.0185(4) Uani 1 1 d . . . . .
C18 C 0.2575(4) 0.7518(3) 0.21134(12) 0.0517(8) Uani 1 1 d . . . . .
H18 H 0.222912 0.702600 0.177443 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2506(3) 0.8705(3) 0.21148(11) 0.0388(6) Uani 1 1 d . . . . .
H19 H 0.210454 0.921520 0.178922 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3155(3) 0.9081(2) 0.27040(11) 0.0365(6) Uani 1 1 d . . . . .
H20 H 0.328041 0.989264 0.284620 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6805(2) 0.4073(2) 0.38050(10) 0.0230(4) Uani 1 1 d . . . . .
H23A H 0.588684 0.403178 0.349365 0.028 Uiso 1 1 calc R U . . .
H23B H 0.666217 0.474413 0.408131 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6991(3) 0.2889(2) 0.41454(11) 0.0280(5) Uani 1 1 d . . . . .
H24A H 0.609714 0.276031 0.434684 0.034 Uiso 1 1 calc R U . . .
H24B H 0.703043 0.221045 0.386195 0.034 Uiso 1 1 calc R U . . .
C25 C 0.9628(3) 0.3056(2) 0.42890(11) 0.0310(5) Uani 1 1 d . . . . .
H25A H 0.967671 0.238685 0.400105 0.037 Uiso 1 1 calc R U . . .
H25B H 1.057007 0.303002 0.458900 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9540(2) 0.4259(2) 0.39628(11) 0.0271(5) Uani 1 1 d . . . . .
H26A H 0.955918 0.493323 0.425284 0.032 Uiso 1 1 calc R U . . .
H26B H 1.043338 0.434822 0.375707 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
Au1 P1 2.2189(5) . ?
Au1 Cl1 2.2902(5) . ?
Fe1 C6 2.030(2) . ?
Fe1 C3 2.031(2) . ?
Fe1 C4 2.036(2) . ?
Fe1 C7 2.040(2) . ?
Fe1 C10 2.050(2) . ?
Fe1 C2 2.053(2) . ?
Fe1 C8 2.054(2) . ?
Fe1 C9 2.060(2) . ?
Fe1 C5 2.066(2) . ?
Fe1 C1 2.118(2) . ?
P1 C6 1.778(2) . ?
P1 C11 1.783(2) . ?
P1 C17 1.795(2) . ?
O1 C25 1.422(3) . ?
O1 C24 1.423(3) . ?
O2 C12 1.368(3) . ?
O2 C11 1.380(2) . ?
O3 C17 1.358(3) . ?
O3 C18 1.385(3) . ?
N1 C1 1.393(3) . ?
N1 C23 1.459(3) . ?
N1 C26 1.461(3) . ?
C1 C2 1.431(3) . ?
C1 C5 1.437(3) . ?
C2 C3 1.429(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.419(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C14 1.353(3) . ?
C12 C13 1.340(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.422(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C17 C20 1.340(3) . ?
C18 C19 1.307(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.428(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C23 C24 1.510(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.513(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
P1 Au1 Cl1 177.488(18) . . ?
C6 Fe1 C3 152.28(9) . . ?
C6 Fe1 C4 119.87(10) . . ?
C3 Fe1 C4 40.88(11) . . ?
C6 Fe1 C7 41.43(8) . . ?
C3 Fe1 C7 163.68(10) . . ?
C4 Fe1 C7 154.53(10) . . ?
C6 Fe1 C10 41.22(8) . . ?
C3 Fe1 C10 116.78(9) . . ?
C4 Fe1 C10 108.33(10) . . ?
C7 Fe1 C10 69.25(9) . . ?
C6 Fe1 C2 166.44(9) . . ?
C3 Fe1 C2 40.95(9) . . ?
C4 Fe1 C2 68.66(10) . . ?
C7 Fe1 C2 126.58(9) . . ?
C10 Fe1 C2 149.85(9) . . ?
C6 Fe1 C8 68.82(9) . . ?
C3 Fe1 C8 125.29(10) . . ?
C4 Fe1 C8 164.00(10) . . ?
C7 Fe1 C8 40.56(8) . . ?
C10 Fe1 C8 68.51(9) . . ?
C2 Fe1 C8 105.75(10) . . ?
C6 Fe1 C9 68.57(9) . . ?
C3 Fe1 C9 105.69(10) . . ?
C4 Fe1 C9 127.19(10) . . ?
C7 Fe1 C9 68.36(9) . . ?
C10 Fe1 C9 40.47(9) . . ?
C2 Fe1 C9 115.94(10) . . ?
C8 Fe1 C9 40.42(9) . . ?
C6 Fe1 C5 110.60(9) . . ?
C3 Fe1 C5 68.51(10) . . ?
C4 Fe1 C5 40.75(9) . . ?
C7 Fe1 C5 120.48(9) . . ?
C10 Fe1 C5 130.19(9) . . ?
C2 Fe1 C5 68.16(10) . . ?
C8 Fe1 C5 152.71(9) . . ?
C9 Fe1 C5 166.65(9) . . ?
C6 Fe1 C1 130.40(8) . . ?
C3 Fe1 C1 67.92(9) . . ?
C4 Fe1 C1 67.91(9) . . ?
C7 Fe1 C1 109.25(8) . . ?
C10 Fe1 C1 168.70(9) . . ?
C2 Fe1 C1 40.10(9) . . ?
C8 Fe1 C1 118.14(9) . . ?
C9 Fe1 C1 150.32(9) . . ?
C5 Fe1 C1 40.16(9) . . ?
C6 P1 C11 107.48(9) . . ?
C6 P1 C17 106.76(10) . . ?
C11 P1 C17 103.19(10) . . ?
C6 P1 Au1 114.12(7) . . ?
C11 P1 Au1 110.49(7) . . ?
C17 P1 Au1 114.04(7) . . ?
C25 O1 C24 109.35(17) . . ?
C12 O2 C11 105.71(17) . . ?
C17 O3 C18 105.1(2) . . ?
C1 N1 C23 115.86(17) . . ?
C1 N1 C26 115.54(19) . . ?
C23 N1 C26 111.15(17) . . ?
N1 C1 C2 126.6(2) . . ?
N1 C1 C5 126.2(2) . . ?
C2 C1 C5 107.1(2) . . ?
N1 C1 Fe1 131.01(15) . . ?
C2 C1 Fe1 67.51(12) . . ?
C5 C1 Fe1 67.97(12) . . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 Fe1 68.72(13) . . ?
C1 C2 Fe1 72.40(13) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 124.6 . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 Fe1 69.76(13) . . ?
C2 C3 Fe1 70.33(13) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 125.5 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Fe1 69.37(13) . . ?
C5 C4 Fe1 70.73(13) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.5 . . ?
C4 C5 C1 108.2(2) . . ?
C4 C5 Fe1 68.52(13) . . ?
C1 C5 Fe1 71.87(13) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.3 . . ?
C10 C6 C7 107.83(18) . . ?
C10 C6 P1 128.24(17) . . ?
C7 C6 P1 123.91(15) . . ?
C10 C6 Fe1 70.17(12) . . ?
C7 C6 Fe1 69.65(12) . . ?
P1 C6 Fe1 126.72(11) . . ?
C8 C7 C6 107.68(19) . . ?
C8 C7 Fe1 70.28(12) . . ?
C6 C7 Fe1 68.92(11) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 108.4(2) . . ?
C7 C8 Fe1 69.16(12) . . ?
C9 C8 Fe1 70.02(13) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.6 . . ?
C8 C9 C10 108.7(2) . . ?
C8 C9 Fe1 69.57(13) . . ?
C10 C9 Fe1 69.39(13) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 127.0 . . ?
C9 C10 C6 107.44(19) . . ?
C9 C10 Fe1 70.13(13) . . ?
C6 C10 Fe1 68.62(12) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe1 C10 H10 126.5 . . ?
C14 C11 O2 109.98(18) . . ?
C14 C11 P1 130.11(16) . . ?
O2 C11 P1 119.91(15) . . ?
C13 C12 O2 111.1(2) . . ?
C13 C12 H12 124.4 . . ?
O2 C12 H12 124.4 . . ?
C12 C13 C14 106.5(2) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
C11 C14 C13 106.68(19) . . ?
C11 C14 H14 126.7 . . ?
C13 C14 H14 126.7 . . ?
C20 C17 O3 110.4(2) . . ?
C20 C17 P1 131.14(18) . . ?
O3 C17 P1 118.38(16) . . ?
C19 C18 O3 111.5(2) . . ?
C19 C18 H18 124.2 . . ?
O3 C18 H18 124.2 . . ?
C18 C19 C20 106.2(2) . . ?
C18 C19 H19 126.9 . . ?
C20 C19 H19 126.9 . . ?
C17 C20 C19 106.6(2) . . ?
C17 C20 H20 126.7 . . ?
C19 C20 H20 126.7 . . ?
N1 C23 C24 110.74(18) . . ?
N1 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
O1 C24 C23 111.49(19) . . ?
O1 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
O1 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
O1 C25 C26 111.20(19) . . ?
O1 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O1 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C26 C25 110.0(2) . . ?
N1 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
N1 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_dr802
_database_code_depnum_ccdc_archive 'CCDC 2517205'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Fe N O3 P'
_chemical_formula_sum            'C22 H22 Fe N O3 P'
_chemical_formula_weight         435.22

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'
P P 0.1023 0.0942 '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                   9.3802(3)
_cell_length_b                   10.1241(4)
_cell_length_c                   10.3269(4)
_cell_angle_alpha                100.9380(10)
_cell_angle_beta                 93.1350(10)
_cell_angle_gamma                97.7120(10)
_cell_volume                     950.94(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      30.03

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.901
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.86
_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 PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            43924
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.071
_diffrn_reflns_theta_max         30.039
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5553
_reflns_number_gt                5454
_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    'SHELXLT-2014  (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0302P)²+0.3981P] 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         5553
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.45937(2) 0.26723(2) 0.64308(2) 0.01077(4) Uani 1 1 d . . . . .
P1 P 0.26540(2) 0.49223(2) 0.83964(2) 0.01133(5) Uani 1 1 d . . . . .
O1 O -0.04832(8) -0.01920(8) 0.83117(9) 0.02279(15) Uani 1 1 d . . . . .
O2 O 0.12121(8) 0.60351(8) 0.65372(7) 0.01999(14) Uani 1 1 d . . . . .
O3 O 0.53254(7) 0.62414(7) 0.92758(7) 0.01679(13) Uani 1 1 d . . . . .
N1 N 0.16278(8) 0.16871(8) 0.74756(8) 0.01345(14) Uani 1 1 d . . . . .
C1 C 0.24092(9) 0.23583(9) 0.65913(9) 0.01242(15) Uani 1 1 d . . . . .
C2 C 0.29548(9) 0.37927(9) 0.68866(9) 0.01171(15) Uani 1 1 d . . . . .
C3 C 0.36031(10) 0.41169(10) 0.57415(9) 0.01456(16) Uani 1 1 d . . . . .
H3 H 0.404492 0.499249 0.565244 0.017 Uiso 1 1 calc R U . . .
C4 C 0.34730(10) 0.29035(10) 0.47582(9) 0.01642(17) Uani 1 1 d . . . . .
H4 H 0.382396 0.282988 0.390567 0.020 Uiso 1 1 calc R U . . .
C5 C 0.27260(10) 0.18169(10) 0.52709(9) 0.01535(16) Uani 1 1 d . . . . .
H5 H 0.248230 0.089823 0.481746 0.018 Uiso 1 1 calc R U . . .
C6 C 0.56403(10) 0.19344(10) 0.78752(10) 0.01690(17) Uani 1 1 d . . . . .
H6 H 0.521860 0.162928 0.860175 0.020 Uiso 1 1 calc R U . . .
C7 C 0.62875(11) 0.32882(10) 0.78627(10) 0.01807(18) Uani 1 1 d . . . . .
H7 H 0.637152 0.404402 0.857971 0.022 Uiso 1 1 calc R U . . .
C8 C 0.67862(10) 0.33102(10) 0.65882(11) 0.01886(18) Uani 1 1 d . . . . .
H8 H 0.726148 0.408260 0.630586 0.023 Uiso 1 1 calc R U . . .
C9 C 0.64471(10) 0.19706(11) 0.58115(10) 0.01750(17) Uani 1 1 d . . . . .
H9 H 0.665730 0.169288 0.491975 0.021 Uiso 1 1 calc R U . . .
C10 C 0.57373(10) 0.11186(10) 0.66046(10) 0.01653(17) Uani 1 1 d . . . . .
H10 H 0.539028 0.017465 0.633466 0.020 Uiso 1 1 calc R U . . .
C11 C 0.11925(10) 0.56735(9) 0.77587(9) 0.01408(16) Uani 1 1 d . . . . .
C12 C -0.00750(12) 0.64842(11) 0.63117(11) 0.0223(2) Uani 1 1 d . . . . .
H12 H -0.035510 0.679208 0.553547 0.027 Uiso 1 1 calc R U . . .
C13 C -0.08881(11) 0.64303(11) 0.73374(12) 0.0227(2) Uani 1 1 d . . . . .
H13 H -0.181823 0.669456 0.742214 0.027 Uiso 1 1 calc R U . . .
C14 C -0.00759(10) 0.58972(10) 0.82735(10) 0.01842(18) Uani 1 1 d . . . . .
H14 H -0.036720 0.572990 0.910146 0.022 Uiso 1 1 calc R U . . .
C17 C 0.41041(10) 0.63324(9) 0.85168(9) 0.01295(15) Uani 1 1 d . . . . .
C18 C 0.62508(11) 0.74193(10) 0.93537(10) 0.01839(18) Uani 1 1 d . . . . .
H18 H 0.718277 0.761983 0.981496 0.022 Uiso 1 1 calc R U . . .
C19 C 0.56567(11) 0.82608(10) 0.86832(10) 0.01968(18) Uani 1 1 d . . . . .
H19 H 0.607959 0.914090 0.858981 0.024 Uiso 1 1 calc R U . . .
C20 C 0.42606(11) 0.75590(10) 0.81416(10) 0.01829(18) Uani 1 1 d . . . . .
H20 H 0.357435 0.788711 0.761966 0.022 Uiso 1 1 calc R U . . .
C23 C 0.00839(10) 0.18173(10) 0.73669(11) 0.01893(18) Uani 1 1 d . . . . .
H23A H -0.036221 0.133864 0.648239 0.023 Uiso 1 1 calc R U . . .
H23B H -0.003329 0.278860 0.747628 0.023 Uiso 1 1 calc R U . . .
C24 C -0.06509(11) 0.12037(11) 0.84312(12) 0.0235(2) Uani 1 1 d . . . . .
H24A H -0.023120 0.171605 0.931302 0.028 Uiso 1 1 calc R U . . .
H24B H -0.169157 0.128290 0.835930 0.028 Uiso 1 1 calc R U . . .
C25 C 0.10114(11) -0.03115(10) 0.84206(11) 0.02027(19) Uani 1 1 d . . . . .
H25A H 0.112390 -0.128079 0.834660 0.024 Uiso 1 1 calc R U . . .
H25B H 0.145158 0.018941 0.929980 0.024 Uiso 1 1 calc R U . . .
C26 C 0.17866(11) 0.02517(10) 0.73494(11) 0.01872(18) Uani 1 1 d . . . . .
H26A H 0.282236 0.015730 0.743892 0.022 Uiso 1 1 calc R U . . .
H26B H 0.137063 -0.026267 0.646714 0.022 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 C4 2.0406(9) . ?
Fe1 C10 2.0484(9) . ?
Fe1 C3 2.0486(9) . ?
Fe1 C6 2.0509(9) . ?
Fe1 C1 2.0518(9) . ?
Fe1 C2 2.0533(9) . ?
Fe1 C9 2.0535(9) . ?
Fe1 C5 2.0552(9) . ?
Fe1 C7 2.0559(9) . ?
Fe1 C8 2.0592(10) . ?
P1 C11 1.8063(9) . ?
P1 C2 1.8101(9) . ?
P1 C17 1.8157(9) . ?
O1 C25 1.4234(13) . ?
O1 C24 1.4256(13) . ?
O2 C12 1.3695(12) . ?
O2 C11 1.3789(11) . ?
O3 C18 1.3638(11) . ?
O3 C17 1.3758(11) . ?
N1 C1 1.4171(11) . ?
N1 C26 1.4626(12) . ?
N1 C23 1.4718(12) . ?
C1 C5 1.4326(12) . ?
C1 C2 1.4419(12) . ?
C2 C3 1.4312(12) . ?
C3 C4 1.4240(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.4269(14) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4253(14) . ?
C6 C10 1.4262(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.4238(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.4239(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.4253(14) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C14 1.3584(13) . ?
C12 C13 1.3438(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.4262(15) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C17 C20 1.3615(13) . ?
C18 C19 1.3509(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.4325(14) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C23 C24 1.5152(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5145(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
C4 Fe1 C10 126.28(4) . . ?
C4 Fe1 C3 40.76(4) . . ?
C10 Fe1 C3 164.47(4) . . ?
C4 Fe1 C6 165.51(4) . . ?
C10 Fe1 C6 40.72(4) . . ?
C3 Fe1 C6 153.30(4) . . ?
C4 Fe1 C1 68.75(4) . . ?
C10 Fe1 C1 118.17(4) . . ?
C3 Fe1 C1 68.75(4) . . ?
C6 Fe1 C1 109.71(4) . . ?
C4 Fe1 C2 68.88(4) . . ?
C10 Fe1 C2 152.99(4) . . ?
C3 Fe1 C2 40.84(3) . . ?
C6 Fe1 C2 120.10(4) . . ?
C1 Fe1 C2 41.13(3) . . ?
C4 Fe1 C9 105.52(4) . . ?
C10 Fe1 C9 40.67(4) . . ?
C3 Fe1 C9 126.67(4) . . ?
C6 Fe1 C9 68.34(4) . . ?
C1 Fe1 C9 150.51(4) . . ?
C2 Fe1 C9 165.83(4) . . ?
C4 Fe1 C5 40.77(4) . . ?
C10 Fe1 C5 106.81(4) . . ?
C3 Fe1 C5 68.60(4) . . ?
C6 Fe1 C5 128.76(4) . . ?
C1 Fe1 C5 40.83(4) . . ?
C2 Fe1 C5 68.97(4) . . ?
C9 Fe1 C5 115.90(4) . . ?
C4 Fe1 C7 150.92(4) . . ?
C10 Fe1 C7 68.37(4) . . ?
C3 Fe1 C7 118.98(4) . . ?
C6 Fe1 C7 40.61(4) . . ?
C1 Fe1 C7 130.67(4) . . ?
C2 Fe1 C7 109.99(4) . . ?
C9 Fe1 C7 68.18(4) . . ?
C5 Fe1 C7 168.01(4) . . ?
C4 Fe1 C8 116.23(4) . . ?
C10 Fe1 C8 68.33(4) . . ?
C3 Fe1 C8 107.59(4) . . ?
C6 Fe1 C8 68.27(4) . . ?
C1 Fe1 C8 168.37(4) . . ?
C2 Fe1 C8 129.06(4) . . ?
C9 Fe1 C8 40.51(4) . . ?
C5 Fe1 C8 149.39(4) . . ?
C7 Fe1 C8 40.48(4) . . ?
C11 P1 C2 98.69(4) . . ?
C11 P1 C17 99.09(4) . . ?
C2 P1 C17 102.74(4) . . ?
C25 O1 C24 109.64(8) . . ?
C12 O2 C11 106.56(8) . . ?
C18 O3 C17 107.26(7) . . ?
C1 N1 C26 114.28(7) . . ?
C1 N1 C23 111.99(7) . . ?
C26 N1 C23 109.39(7) . . ?
N1 C1 C5 128.65(8) . . ?
N1 C1 C2 123.22(8) . . ?
C5 C1 C2 108.03(8) . . ?
N1 C1 Fe1 129.17(6) . . ?
C5 C1 Fe1 69.71(5) . . ?
C2 C1 Fe1 69.49(5) . . ?
C3 C2 C1 107.37(8) . . ?
C3 C2 P1 129.03(7) . . ?
C1 C2 P1 123.31(7) . . ?
C3 C2 Fe1 69.40(5) . . ?
C1 C2 Fe1 69.38(5) . . ?
P1 C2 Fe1 131.12(5) . . ?
C4 C3 C2 108.37(8) . . ?
C4 C3 Fe1 69.32(5) . . ?
C2 C3 Fe1 69.76(5) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.7 . . ?
C3 C4 C5 108.42(8) . . ?
C3 C4 Fe1 69.92(5) . . ?
C5 C4 Fe1 70.16(5) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 125.7 . . ?
C4 C5 C1 107.81(8) . . ?
C4 C5 Fe1 69.07(5) . . ?
C1 C5 Fe1 69.46(5) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 126.9 . . ?
C7 C6 C10 107.95(9) . . ?
C7 C6 Fe1 69.88(5) . . ?
C10 C6 Fe1 69.55(5) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe1 C6 H6 126.1 . . ?
C8 C7 C6 108.09(9) . . ?
C8 C7 Fe1 69.88(5) . . ?
C6 C7 Fe1 69.50(5) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 107.96(9) . . ?
C7 C8 Fe1 69.64(5) . . ?
C9 C8 Fe1 69.53(5) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.4 . . ?
C8 C9 C10 108.12(9) . . ?
C8 C9 Fe1 69.96(5) . . ?
C10 C9 Fe1 69.48(5) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 107.89(9) . . ?
C9 C10 Fe1 69.86(5) . . ?
C6 C10 Fe1 69.73(5) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 125.9 . . ?
C14 C11 O2 109.23(8) . . ?
C14 C11 P1 129.62(8) . . ?
O2 C11 P1 121.01(7) . . ?
C13 C12 O2 110.80(9) . . ?
C13 C12 H12 124.6 . . ?
O2 C12 H12 124.6 . . ?
C12 C13 C14 106.28(9) . . ?
C12 C13 H13 126.9 . . ?
C14 C13 H13 126.9 . . ?
C11 C14 C13 107.13(9) . . ?
C11 C14 H14 126.4 . . ?
C13 C14 H14 126.4 . . ?
C20 C17 O3 109.09(8) . . ?
C20 C17 P1 135.83(7) . . ?
O3 C17 P1 114.74(6) . . ?
C19 C18 O3 110.51(9) . . ?
C19 C18 H18 124.7 . . ?
O3 C18 H18 124.7 . . ?
C18 C19 C20 106.17(9) . . ?
C18 C19 H19 126.9 . . ?
C20 C19 H19 126.9 . . ?
C17 C20 C19 106.97(9) . . ?
C17 C20 H20 126.5 . . ?
C19 C20 H20 126.5 . . ?
N1 C23 C24 109.01(8) . . ?
N1 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
N1 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O1 C24 C23 111.23(9) . . ?
O1 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
O1 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
O1 C25 C26 111.02(9) . . ?
O1 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O1 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C26 C25 109.04(8) . . ?
N1 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
N1 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.309
_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_dr800
_database_code_depnum_ccdc_archive 'CCDC 2517195'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Fe N O3 P'
_chemical_formula_sum            'C22 H22 Fe N O3 P'
_chemical_formula_weight         435.22

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'
P P 0.1023 0.0942 '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                   10.3068(4)
_cell_length_b                   8.2551(3)
_cell_length_c                   22.7564(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.5950(10)
_cell_angle_gamma                90
_cell_volume                     1936.09(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9712
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.885
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.83
_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            43568
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.976
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4418
_reflns_number_gt                4218
_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)+(0.0344P)²+0.8877P] 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         4418
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.20132(2) 0.25742(2) 0.31827(2) 0.01728(6) Uani 1 1 d . . . . .
P1 P 0.52895(3) 0.24906(3) 0.33716(2) 0.01753(8) Uani 1 1 d . . . . .
O1 O -0.08166(9) 0.65168(12) 0.47181(4) 0.0303(2) Uani 1 1 d . . . . .
O2 O 0.57349(8) 0.12699(11) 0.44864(4) 0.02306(18) Uani 1 1 d . . . . .
O3 O 0.49567(9) 0.47635(10) 0.42566(3) 0.02225(18) Uani 1 1 d . . . . .
N1 N 0.02295(9) 0.54816(12) 0.36296(4) 0.01929(19) Uani 1 1 d . . . . .
C1 C 0.08479(11) 0.46646(14) 0.31749(5) 0.0192(2) Uani 1 1 d . . . . .
C2 C 0.21252(11) 0.49954(14) 0.29685(5) 0.0216(2) Uani 1 1 d . . . . .
H2 H 0.271941 0.575064 0.313491 0.026 Uiso 1 1 calc R U . . .
C3 C 0.23529(14) 0.39972(16) 0.24702(5) 0.0284(3) Uani 1 1 d . . . . .
H3 H 0.312048 0.398506 0.224273 0.034 Uiso 1 1 calc R U . . .
C4 C 0.12400(14) 0.30253(18) 0.23716(5) 0.0311(3) Uani 1 1 d . . . . .
H4 H 0.112983 0.225130 0.206620 0.037 Uiso 1 1 calc R U . . .
C5 C 0.03144(12) 0.34116(16) 0.28106(5) 0.0256(3) Uani 1 1 d . . . . .
H5 H -0.051343 0.292254 0.285409 0.031 Uiso 1 1 calc R U . . .
C6 C 0.36951(11) 0.16924(13) 0.35353(5) 0.0174(2) Uani 1 1 d . . . . .
C7 C 0.30552(12) 0.04759(14) 0.31825(5) 0.0216(2) Uani 1 1 d . . . . .
H7 H 0.340574 -0.004398 0.284723 0.026 Uiso 1 1 calc R U . . .
C8 C 0.18086(12) 0.01883(15) 0.34229(5) 0.0247(2) Uani 1 1 d . . . . .
H8 H 0.118047 -0.055450 0.327601 0.030 Uiso 1 1 calc R U . . .
C9 C 0.16665(12) 0.12098(15) 0.39230(5) 0.0227(2) Uani 1 1 d . . . . .
H9 H 0.092552 0.126486 0.416710 0.027 Uiso 1 1 calc R U . . .
C10 C 0.28207(11) 0.21312(14) 0.39945(5) 0.0186(2) Uani 1 1 d . . . . .
H10 H 0.298516 0.290545 0.429497 0.022 Uiso 1 1 calc R U . . .
C11 C 0.62514(11) 0.14901(13) 0.39341(5) 0.0175(2) Uani 1 1 d . . . . .
C12 C 0.66477(12) 0.04663(15) 0.48131(5) 0.0244(2) Uani 1 1 d . . . . .
H12 H 0.654639 0.015768 0.521214 0.029 Uiso 1 1 calc R U . . .
C13 C 0.77082(12) 0.01724(15) 0.44927(6) 0.0249(2) Uani 1 1 d . . . . .
H13 H 0.847592 -0.036555 0.462004 0.030 Uiso 1 1 calc R U . . .
C14 C 0.74539(11) 0.08274(14) 0.39234(5) 0.0222(2) Uani 1 1 d . . . . .
H14 H 0.802172 0.080387 0.359737 0.027 Uiso 1 1 calc R U . . .
C17 C 0.52087(11) 0.45184(13) 0.36687(5) 0.0182(2) Uani 1 1 d . . . . .
C18 C 0.49096(12) 0.64033(14) 0.43404(5) 0.0242(2) Uani 1 1 d . . . . .
H18 H 0.475201 0.691369 0.470692 0.029 Uiso 1 1 calc R U . . .
C19 C 0.51163(12) 0.71935(15) 0.38340(6) 0.0247(2) Uani 1 1 d . . . . .
H19 H 0.512566 0.833338 0.377681 0.030 Uiso 1 1 calc R U . . .
C20 C 0.53193(12) 0.59761(14) 0.33991(5) 0.0229(2) Uani 1 1 d . . . . .
H20 H 0.549860 0.615416 0.299555 0.027 Uiso 1 1 calc R U . . .
C23 C -0.09239(12) 0.47106(16) 0.38715(6) 0.0277(3) Uani 1 1 d . . . . .
H23A H -0.066859 0.374596 0.410390 0.033 Uiso 1 1 calc R U . . .
H23B H -0.150611 0.435317 0.354797 0.033 Uiso 1 1 calc R U . . .
C24 C -0.16268(12) 0.59091(17) 0.42605(6) 0.0302(3) Uani 1 1 d . . . . .
H24A H -0.194340 0.682449 0.401725 0.036 Uiso 1 1 calc R U . . .
H24B H -0.239053 0.537202 0.443481 0.036 Uiso 1 1 calc R U . . .
C25 C 0.03105(13) 0.72417(17) 0.44811(6) 0.0293(3) Uani 1 1 d . . . . .
H25A H 0.087373 0.762798 0.480714 0.035 Uiso 1 1 calc R U . . .
H25B H 0.005276 0.819442 0.424288 0.035 Uiso 1 1 calc R U . . .
C26 C 0.10724(11) 0.60839(15) 0.41018(5) 0.0229(2) Uani 1 1 d . . . . .
H26A H 0.182977 0.664825 0.393305 0.027 Uiso 1 1 calc R U . . .
H26B H 0.139405 0.516659 0.434270 0.027 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 2.0354(12) . ?
Fe1 C6 2.0370(11) . ?
Fe1 C4 2.0372(12) . ?
Fe1 C7 2.0380(12) . ?
Fe1 C10 2.0511(11) . ?
Fe1 C8 2.0554(12) . ?
Fe1 C5 2.0567(12) . ?
Fe1 C2 2.0608(12) . ?
Fe1 C9 2.0609(11) . ?
Fe1 C1 2.1025(11) . ?
P1 C17 1.8076(11) . ?
P1 C11 1.8103(11) . ?
P1 C6 1.8128(12) . ?
O1 C25 1.4183(17) . ?
O1 C24 1.4197(17) . ?
O2 C12 1.3650(14) . ?
O2 C11 1.3820(13) . ?
O3 C18 1.3680(14) . ?
O3 C17 1.3804(13) . ?
N1 C1 1.3948(15) . ?
N1 C23 1.4611(15) . ?
N1 C26 1.4619(14) . ?
C1 C2 1.4287(16) . ?
C1 C5 1.4318(16) . ?
C2 C3 1.4230(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.4247(19) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4336(16) . ?
C6 C7 1.4412(15) . ?
C7 C8 1.4216(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.4252(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.4199(16) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C14 1.3552(16) . ?
C12 C13 1.3423(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.4255(17) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C17 C20 1.3560(16) . ?
C18 C19 1.3431(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.4275(17) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C23 C24 1.5167(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5131(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
C3 Fe1 C6 111.55(5) . . ?
C3 Fe1 C4 40.69(6) . . ?
C6 Fe1 C4 138.20(5) . . ?
C3 Fe1 C7 113.29(5) . . ?
C6 Fe1 C7 41.42(4) . . ?
C4 Fe1 C7 110.88(5) . . ?
C3 Fe1 C10 138.48(5) . . ?
C6 Fe1 C10 41.05(4) . . ?
C4 Fe1 C10 179.07(5) . . ?
C7 Fe1 C10 68.89(5) . . ?
C3 Fe1 C8 141.62(5) . . ?
C6 Fe1 C8 69.03(5) . . ?
C4 Fe1 C8 112.08(5) . . ?
C7 Fe1 C8 40.64(5) . . ?
C10 Fe1 C8 68.37(5) . . ?
C3 Fe1 C5 68.34(5) . . ?
C6 Fe1 C5 178.41(5) . . ?
C4 Fe1 C5 40.73(5) . . ?
C7 Fe1 C5 137.05(5) . . ?
C10 Fe1 C5 140.04(5) . . ?
C8 Fe1 C5 110.02(5) . . ?
C3 Fe1 C2 40.65(5) . . ?
C6 Fe1 C2 112.97(5) . . ?
C4 Fe1 C2 68.33(5) . . ?
C7 Fe1 C2 142.51(5) . . ?
C10 Fe1 C2 111.27(5) . . ?
C8 Fe1 C2 176.76(5) . . ?
C5 Fe1 C2 68.05(5) . . ?
C3 Fe1 C9 177.87(5) . . ?
C6 Fe1 C9 68.70(4) . . ?
C4 Fe1 C9 140.45(6) . . ?
C7 Fe1 C9 68.38(5) . . ?
C10 Fe1 C9 40.40(5) . . ?
C8 Fe1 C9 40.51(5) . . ?
C5 Fe1 C9 111.48(5) . . ?
C2 Fe1 C9 137.23(5) . . ?
C3 Fe1 C1 67.83(5) . . ?
C6 Fe1 C1 141.29(4) . . ?
C4 Fe1 C1 67.93(5) . . ?
C7 Fe1 C1 176.92(4) . . ?
C10 Fe1 C1 112.35(4) . . ?
C8 Fe1 C1 136.76(5) . . ?
C5 Fe1 C1 40.25(5) . . ?
C2 Fe1 C1 40.12(4) . . ?
C9 Fe1 C1 110.58(5) . . ?
C17 P1 C11 100.67(5) . . ?
C17 P1 C6 102.38(5) . . ?
C11 P1 C6 100.36(5) . . ?
C25 O1 C24 110.37(10) . . ?
C12 O2 C11 106.83(9) . . ?
C18 O3 C17 106.70(9) . . ?
C1 N1 C23 116.66(10) . . ?
C1 N1 C26 115.92(9) . . ?
C23 N1 C26 110.54(10) . . ?
N1 C1 C2 125.54(10) . . ?
N1 C1 C5 127.10(11) . . ?
C2 C1 C5 107.29(11) . . ?
N1 C1 Fe1 131.00(8) . . ?
C2 C1 Fe1 68.37(6) . . ?
C5 C1 Fe1 68.15(7) . . ?
C3 C2 C1 108.15(11) . . ?
C3 C2 Fe1 68.71(7) . . ?
C1 C2 Fe1 71.51(7) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.4 . . ?
C4 C3 C2 108.32(11) . . ?
C4 C3 Fe1 69.72(7) . . ?
C2 C3 Fe1 70.64(7) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 125.4 . . ?
C3 C4 C5 108.02(11) . . ?
C3 C4 Fe1 69.59(7) . . ?
C5 C4 Fe1 70.37(7) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 125.6 . . ?
C4 C5 C1 108.17(11) . . ?
C4 C5 Fe1 68.90(7) . . ?
C1 C5 Fe1 71.60(6) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.2 . . ?
C10 C6 C7 107.13(10) . . ?
C10 C6 P1 129.50(8) . . ?
C7 C6 P1 123.33(8) . . ?
C10 C6 Fe1 70.00(6) . . ?
C7 C6 Fe1 69.33(6) . . ?
P1 C6 Fe1 123.97(6) . . ?
C8 C7 C6 108.19(10) . . ?
C8 C7 Fe1 70.34(7) . . ?
C6 C7 Fe1 69.25(6) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.1 . . ?
C7 C8 C9 108.02(10) . . ?
C7 C8 Fe1 69.02(7) . . ?
C9 C8 Fe1 69.95(7) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.6 . . ?
C10 C9 C8 108.38(11) . . ?
C10 C9 Fe1 69.43(6) . . ?
C8 C9 Fe1 69.54(7) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 126.8 . . ?
C9 C10 C6 108.27(10) . . ?
C9 C10 Fe1 70.17(6) . . ?
C6 C10 Fe1 68.95(6) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 126.6 . . ?
C14 C11 O2 108.91(10) . . ?
C14 C11 P1 131.74(9) . . ?
O2 C11 P1 119.33(8) . . ?
C13 C12 O2 110.64(11) . . ?
C13 C12 H12 124.7 . . ?
O2 C12 H12 124.7 . . ?
C12 C13 C14 106.38(10) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
C11 C14 C13 107.25(10) . . ?
C11 C14 H14 126.4 . . ?
C13 C14 H14 126.4 . . ?
C20 C17 O3 109.02(10) . . ?
C20 C17 P1 130.41(9) . . ?
O3 C17 P1 120.53(8) . . ?
C19 C18 O3 110.78(11) . . ?
C19 C18 H18 124.6 . . ?
O3 C18 H18 124.6 . . ?
C18 C19 C20 106.18(11) . . ?
C18 C19 H19 126.9 . . ?
C20 C19 H19 126.9 . . ?
C17 C20 C19 107.31(10) . . ?
C17 C20 H20 126.3 . . ?
C19 C20 H20 126.3 . . ?
N1 C23 C24 109.34(10) . . ?
N1 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
N1 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
O1 C24 C23 112.19(10) . . ?
O1 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
O1 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O1 C25 C26 112.48(11) . . ?
O1 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
O1 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N1 C26 C25 109.04(10) . . ?
N1 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
N1 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_dr502
_database_code_depnum_ccdc_archive 'CCDC 2517207'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Au Cl Fe N O P'
_chemical_formula_sum            'C26 H26 Au Cl Fe N O P'
_chemical_formula_weight         687.71

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'
Au Au -2.0133 8.8022 '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'
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'

_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                   9.7338(5)
_cell_length_b                   13.0064(7)
_cell_length_c                   19.3567(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.267(2)
_cell_angle_gamma                90
_cell_volume                     2411.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9330
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    6.875
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
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            103640
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         30.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7038
_reflns_number_gt                6822
_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)+(0.0095P)²+2.2017P] 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         7038
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0141
_refine_ls_wR_factor_ref         0.0330
_refine_ls_wR_factor_gt          0.0327
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_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
Au1 Au 0.79824(2) 0.12213(2) 0.39547(2) 0.01827(2) Uani 1 1 d . . . . .
Cl1 Cl 0.92881(5) 0.02601(3) 0.33182(2) 0.02815(9) Uani 1 1 d . . . . .
Fe1 Fe 0.54734(2) 0.35242(2) 0.30451(2) 0.01833(4) Uani 1 1 d . . . . .
P1 P 0.67308(4) 0.22252(3) 0.45439(2) 0.01695(7) Uani 1 1 d . . . . .
O1 O 1.15909(13) 0.36782(11) 0.38279(8) 0.0314(3) Uani 1 1 d . . . . .
N1 N 0.86536(13) 0.36240(10) 0.37596(7) 0.0176(2) Uani 1 1 d . . . . .
C1 C 0.72533(16) 0.39454(12) 0.37207(8) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.62950(15) 0.34115(12) 0.40858(8) 0.0158(3) Uani 1 1 d . . . . .
C3 C 0.50130(17) 0.39848(13) 0.39861(8) 0.0200(3) Uani 1 1 d . . . . .
H3 H 0.419777 0.381372 0.416781 0.024 Uiso 1 1 calc R U . . .
C4 C 0.51881(18) 0.48560(13) 0.35651(9) 0.0226(3) Uani 1 1 d . . . . .
H4 H 0.450129 0.536671 0.341623 0.027 Uiso 1 1 calc R U . . .
C5 C 0.65588(17) 0.48387(12) 0.34029(9) 0.0209(3) Uani 1 1 d . . . . .
H5 H 0.694319 0.533440 0.313120 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5942(2) 0.2705(2) 0.22098(12) 0.0461(6) Uani 1 1 d . . . . .
H6 H 0.685381 0.256900 0.212109 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5177(2) 0.20868(17) 0.25961(12) 0.0384(5) Uani 1 1 d . . . . .
H7 H 0.548138 0.145163 0.281331 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3884(2) 0.25605(17) 0.26100(11) 0.0351(4) Uani 1 1 d . . . . .
H8 H 0.317031 0.230334 0.283987 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3830(2) 0.34733(18) 0.22280(11) 0.0381(5) Uani 1 1 d . . . . .
H9 H 0.307249 0.394485 0.215130 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5101(3) 0.3574(2) 0.19744(11) 0.0468(6) Uani 1 1 d . . . . .
H10 H 0.534726 0.412404 0.169710 0.056 Uiso 1 1 calc R U . . .
C11 C 0.77022(16) 0.26099(12) 0.53962(8) 0.0187(3) Uani 1 1 d . . . . .
C12 C 0.88210(17) 0.20091(13) 0.57159(9) 0.0225(3) Uani 1 1 d . . . . .
H12 H 0.902371 0.138148 0.550397 0.027 Uiso 1 1 calc R U . . .
C13 C 0.96438(19) 0.23214(14) 0.63435(10) 0.0272(4) Uani 1 1 d . . . . .
H13 H 1.040832 0.190959 0.655761 0.033 Uiso 1 1 calc R U . . .
C14 C 0.93461(19) 0.32364(14) 0.66566(9) 0.0261(3) Uani 1 1 d . . . . .
H14 H 0.990787 0.345045 0.708503 0.031 Uiso 1 1 calc R U . . .
C15 C 0.82272(19) 0.38391(13) 0.63438(9) 0.0238(3) Uani 1 1 d . . . . .
H15 H 0.801840 0.446111 0.656074 0.029 Uiso 1 1 calc R U . . .
C16 C 0.74142(18) 0.35312(13) 0.57134(9) 0.0215(3) Uani 1 1 d . . . . .
H16 H 0.665847 0.394928 0.549691 0.026 Uiso 1 1 calc R U . . .
C17 C 0.50774(17) 0.17026(13) 0.46888(9) 0.0219(3) Uani 1 1 d . . . . .
C18 C 0.44296(18) 0.20248(16) 0.52330(9) 0.0274(4) Uani 1 1 d . . . . .
H18 H 0.486936 0.252113 0.555930 0.033 Uiso 1 1 calc R U . . .
C19 C 0.31311(19) 0.16216(17) 0.53032(10) 0.0318(4) Uani 1 1 d . . . . .
H19 H 0.269811 0.183768 0.568136 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2477(2) 0.09140(16) 0.48282(12) 0.0330(4) Uani 1 1 d . . . . .
H20 H 0.158535 0.065351 0.487369 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3112(2) 0.05811(18) 0.42850(15) 0.0453(6) Uani 1 1 d . . . . .
H21 H 0.265874 0.009280 0.395636 0.054 Uiso 1 1 calc R U . . .
C22 C 0.4418(2) 0.09637(17) 0.42212(13) 0.0401(5) Uani 1 1 d . . . . .
H22 H 0.486552 0.071939 0.385530 0.048 Uiso 1 1 calc R U . . .
C23 C 0.92489(18) 0.37734(16) 0.31247(10) 0.0283(4) Uani 1 1 d . . . . .
H23A H 0.933758 0.451670 0.303167 0.034 Uiso 1 1 calc R U . . .
H23B H 0.863409 0.346071 0.271618 0.034 Uiso 1 1 calc R U . . .
C24 C 1.06754(19) 0.32665(18) 0.32366(12) 0.0358(5) Uani 1 1 d . . . . .
H24A H 1.056599 0.251865 0.330532 0.043 Uiso 1 1 calc R U . . .
H24B H 1.109495 0.336352 0.281139 0.043 Uiso 1 1 calc R U . . .
C25 C 1.09946(18) 0.35855(16) 0.44445(11) 0.0309(4) Uani 1 1 d . . . . .
H25A H 1.162852 0.390130 0.484512 0.037 Uiso 1 1 calc R U . . .
H25B H 1.089118 0.284858 0.455260 0.037 Uiso 1 1 calc R U . . .
C26 C 0.95819(16) 0.41045(14) 0.43548(9) 0.0218(3) Uani 1 1 d . . . . .
H26A H 0.918389 0.402613 0.478825 0.026 Uiso 1 1 calc R U . . .
H26B H 0.967983 0.484775 0.426449 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2327(4) . ?
Au1 Cl1 2.2922(4) . ?
Fe1 C2 2.0359(15) . ?
Fe1 C10 2.040(2) . ?
Fe1 C9 2.0405(19) . ?
Fe1 C3 2.0416(16) . ?
Fe1 C4 2.0471(17) . ?
Fe1 C1 2.0504(15) . ?
Fe1 C8 2.0517(19) . ?
Fe1 C6 2.0546(19) . ?
Fe1 C7 2.060(2) . ?
Fe1 C5 2.0636(17) . ?
P1 C2 1.7924(16) . ?
P1 C17 1.8143(17) . ?
P1 C11 1.8194(17) . ?
O1 C25 1.422(2) . ?
O1 C24 1.424(2) . ?
N1 C1 1.4147(19) . ?
N1 C23 1.462(2) . ?
N1 C26 1.471(2) . ?
C1 C5 1.427(2) . ?
C1 C2 1.445(2) . ?
C2 C3 1.437(2) . ?
C3 C4 1.424(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.400(4) . ?
C6 C10 1.423(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.393(2) . ?
C11 C16 1.397(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.386(2) . ?
C17 C22 1.396(3) . ?
C18 C19 1.397(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.517(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.514(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
P1 Au1 Cl1 177.176(16) . . ?
C2 Fe1 C10 167.09(9) . . ?
C2 Fe1 C9 151.65(8) . . ?
C10 Fe1 C9 40.61(10) . . ?
C2 Fe1 C3 41.27(6) . . ?
C10 Fe1 C3 150.37(9) . . ?
C9 Fe1 C3 115.76(8) . . ?
C2 Fe1 C4 68.79(6) . . ?
C10 Fe1 C4 117.20(9) . . ?
C9 Fe1 C4 104.61(8) . . ?
C3 Fe1 C4 40.75(6) . . ?
C2 Fe1 C1 41.40(6) . . ?
C10 Fe1 C1 128.04(9) . . ?
C9 Fe1 C1 163.67(8) . . ?
C3 Fe1 C1 69.36(6) . . ?
C4 Fe1 C1 68.51(6) . . ?
C2 Fe1 C8 119.78(8) . . ?
C10 Fe1 C8 67.55(10) . . ?
C9 Fe1 C8 39.85(9) . . ?
C3 Fe1 C8 106.03(8) . . ?
C4 Fe1 C8 124.08(8) . . ?
C1 Fe1 C8 156.16(8) . . ?
C2 Fe1 C6 129.66(9) . . ?
C10 Fe1 C6 40.66(11) . . ?
C9 Fe1 C6 68.07(9) . . ?
C3 Fe1 C6 165.73(10) . . ?
C4 Fe1 C6 153.44(10) . . ?
C1 Fe1 C6 111.07(7) . . ?
C8 Fe1 C6 67.49(9) . . ?
C2 Fe1 C7 110.66(8) . . ?
C10 Fe1 C7 67.32(10) . . ?
C9 Fe1 C7 67.18(9) . . ?
C3 Fe1 C7 127.31(9) . . ?
C4 Fe1 C7 162.60(9) . . ?
C1 Fe1 C7 123.39(7) . . ?
C8 Fe1 C7 39.99(8) . . ?
C6 Fe1 C7 39.77(10) . . ?
C2 Fe1 C5 68.91(6) . . ?
C10 Fe1 C5 107.58(9) . . ?
C9 Fe1 C5 124.81(8) . . ?
C3 Fe1 C5 68.78(7) . . ?
C4 Fe1 C5 40.54(6) . . ?
C1 Fe1 C5 40.60(6) . . ?
C8 Fe1 C5 161.34(8) . . ?
C6 Fe1 C5 121.44(8) . . ?
C7 Fe1 C5 156.68(8) . . ?
C2 P1 C17 105.11(7) . . ?
C2 P1 C11 104.52(7) . . ?
C17 P1 C11 107.14(8) . . ?
C2 P1 Au1 110.69(5) . . ?
C17 P1 Au1 116.08(6) . . ?
C11 P1 Au1 112.42(5) . . ?
C25 O1 C24 110.61(14) . . ?
C1 N1 C23 116.00(13) . . ?
C1 N1 C26 111.58(12) . . ?
C23 N1 C26 108.77(13) . . ?
N1 C1 C5 129.89(14) . . ?
N1 C1 C2 122.14(13) . . ?
C5 C1 C2 107.73(13) . . ?
N1 C1 Fe1 130.66(11) . . ?
C5 C1 Fe1 70.20(9) . . ?
C2 C1 Fe1 68.76(8) . . ?
C3 C2 C1 107.81(13) . . ?
C3 C2 P1 129.53(12) . . ?
C1 C2 P1 122.63(11) . . ?
C3 C2 Fe1 69.58(9) . . ?
C1 C2 Fe1 69.84(8) . . ?
P1 C2 Fe1 124.61(8) . . ?
C4 C3 C2 107.47(14) . . ?
C4 C3 Fe1 69.83(9) . . ?
C2 C3 Fe1 69.15(9) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Fe1 C3 H3 126.3 . . ?
C3 C4 C5 109.02(14) . . ?
C3 C4 Fe1 69.42(9) . . ?
C5 C4 Fe1 70.35(9) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 H4 125.5 . . ?
Fe1 C4 H4 126.3 . . ?
C4 C5 C1 107.96(14) . . ?
C4 C5 Fe1 69.11(10) . . ?
C1 C5 Fe1 69.20(9) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 127.2 . . ?
C7 C6 C10 107.28(19) . . ?
C7 C6 Fe1 70.33(12) . . ?
C10 C6 Fe1 69.13(12) . . ?
C7 C6 H6 126.4 . . ?
C10 C6 H6 126.4 . . ?
Fe1 C6 H6 125.8 . . ?
C6 C7 C8 108.8(2) . . ?
C6 C7 Fe1 69.90(12) . . ?
C8 C7 Fe1 69.68(11) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 H7 125.6 . . ?
Fe1 C7 H7 126.4 . . ?
C9 C8 C7 108.2(2) . . ?
C9 C8 Fe1 69.64(12) . . ?
C7 C8 Fe1 70.33(11) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 125.7 . . ?
C8 C9 C10 108.1(2) . . ?
C8 C9 Fe1 70.51(11) . . ?
C10 C9 Fe1 69.69(12) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 125.4 . . ?
C9 C10 C6 107.7(2) . . ?
C9 C10 Fe1 69.70(12) . . ?
C6 C10 Fe1 70.20(12) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 125.5 . . ?
C12 C11 C16 119.22(15) . . ?
C12 C11 P1 119.18(13) . . ?
C16 C11 P1 121.45(12) . . ?
C13 C12 C11 120.48(16) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.91(16) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.08(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.95(16) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.36(15) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C18 C17 C22 118.83(17) . . ?
C18 C17 P1 122.73(14) . . ?
C22 C17 P1 118.42(14) . . ?
C17 C18 C19 120.17(18) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.38(18) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.15(18) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.7(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
N1 C23 C24 108.18(16) . . ?
N1 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
N1 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
O1 C24 C23 112.15(15) . . ?
O1 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
O1 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O1 C25 C26 111.36(15) . . ?
O1 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O1 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C26 C25 108.61(14) . . ?
N1 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
N1 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.3 . . ?

_refine_diff_density_max         0.913
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_dr302
_database_code_depnum_ccdc_archive 'CCDC 2517202'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Au Cl Fe N P S'
_chemical_formula_sum            'C26 H26 Au Cl Fe N P S'
_chemical_formula_weight         703.77

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'
Au Au -2.0133 8.8022 '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'
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'
P P 0.1023 0.0942 '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                   9.6322(2)
_cell_length_b                   19.2608(4)
_cell_length_c                   13.0816(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.4140(10)
_cell_angle_gamma                90
_cell_volume                     2394.26(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9710
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    7.008
_shelx_estimated_absorpt_T_min   0.244
_shelx_estimated_absorpt_T_max   0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_T_max  0.52
_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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            34644
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.899
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5468
_reflns_number_gt                5400
_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       'APEX3 v2019.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 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)+(0.0058P)²+3.1198P] 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         5468
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0145
_refine_ls_wR_factor_ref         0.0339
_refine_ls_wR_factor_gt          0.0338
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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
Au1 Au 0.13932(2) 0.34312(2) 0.23433(2) 0.01353(3) Uani 1 1 d . . . . .
Cl1 Cl -0.03151(5) 0.40905(2) 0.13843(4) 0.01985(9) Uani 1 1 d . . . . .
Fe1 Fe 0.23965(3) 0.35396(2) 0.56104(2) 0.01210(5) Uani 1 1 d . . . . .
P1 P 0.29787(5) 0.27838(2) 0.33602(4) 0.01182(9) Uani 1 1 d . . . . .
S1 S 0.36689(6) 0.38754(3) 1.01962(4) 0.02484(11) Uani 1 1 d . . . . .
N1 N 0.31917(16) 0.42968(8) 0.78136(12) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.2884(2) 0.43213(9) 0.67306(15) 0.0136(3) Uani 1 1 d . . . . .
C2 C 0.1520(2) 0.44190(10) 0.61226(15) 0.0155(4) Uani 1 1 d . . . . .
H2 H 0.065431 0.443613 0.638104 0.019 Uiso 1 1 calc R U . . .
C3 C 0.1683(2) 0.44866(10) 0.50587(15) 0.0184(4) Uani 1 1 d . . . . .
H3 H 0.095065 0.456446 0.448991 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3142(2) 0.44161(10) 0.50064(16) 0.0179(4) Uani 1 1 d . . . . .
H4 H 0.355253 0.443956 0.439458 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3879(2) 0.43044(10) 0.60280(15) 0.0156(4) Uani 1 1 d . . . . .
H5 H 0.486366 0.423108 0.621268 0.019 Uiso 1 1 calc R U . . .
C6 C 0.2564(2) 0.27368(9) 0.46389(14) 0.0134(3) Uani 1 1 d . . . . .
C7 C 0.3452(2) 0.26231(9) 0.56190(15) 0.0166(4) Uani 1 1 d . . . . .
H7 H 0.444609 0.257052 0.573091 0.020 Uiso 1 1 calc R U . . .
C8 C 0.2569(2) 0.26036(10) 0.63922(16) 0.0213(4) Uani 1 1 d . . . . .
H8 H 0.287569 0.253030 0.711186 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1159(2) 0.27116(11) 0.59114(17) 0.0228(4) Uani 1 1 d . . . . .
H9 H 0.036221 0.272778 0.625332 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1140(2) 0.27918(11) 0.48290(16) 0.0192(4) Uani 1 1 d . . . . .
H10 H 0.033006 0.286810 0.432114 0.023 Uiso 1 1 calc R U . . .
C11 C 0.29976(19) 0.18841(10) 0.29382(14) 0.0130(3) Uani 1 1 d . . . . .
C12 C 0.2707(2) 0.17298(10) 0.18809(15) 0.0153(4) Uani 1 1 d . . . . .
H12 H 0.249117 0.209329 0.138977 0.018 Uiso 1 1 calc R U . . .
C13 C 0.2733(2) 0.10452(11) 0.15460(16) 0.0178(4) Uani 1 1 d . . . . .
H13 H 0.254859 0.094109 0.082673 0.021 Uiso 1 1 calc R U . . .
C14 C 0.3032(2) 0.05129(10) 0.22698(16) 0.0177(4) Uani 1 1 d . . . . .
H14 H 0.304467 0.004489 0.204221 0.021 Uiso 1 1 calc R U . . .
C15 C 0.3310(2) 0.06623(10) 0.33209(16) 0.0172(4) Uani 1 1 d . . . . .
H15 H 0.350853 0.029669 0.381038 0.021 Uiso 1 1 calc R U . . .
C16 C 0.3298(2) 0.13466(10) 0.36594(15) 0.0149(4) Uani 1 1 d . . . . .
H16 H 0.349391 0.144872 0.437914 0.018 Uiso 1 1 calc R U . . .
C17 C 0.4786(2) 0.30799(10) 0.34619(14) 0.0140(3) Uani 1 1 d . . . . .
C18 C 0.5069(2) 0.36925(10) 0.29557(15) 0.0165(4) Uani 1 1 d . . . . .
H18 H 0.431904 0.394832 0.256722 0.020 Uiso 1 1 calc R U . . .
C19 C 0.6447(2) 0.39263(11) 0.30217(17) 0.0212(4) Uani 1 1 d . . . . .
H19 H 0.663986 0.433772 0.266948 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7538(2) 0.35597(11) 0.36004(17) 0.0216(4) Uani 1 1 d . . . . .
H20 H 0.847628 0.372644 0.365848 0.026 Uiso 1 1 calc R U . . .
C21 C 0.7266(2) 0.29465(11) 0.40986(16) 0.0188(4) Uani 1 1 d . . . . .
H21 H 0.801419 0.269252 0.449160 0.023 Uiso 1 1 calc R U . . .
C22 C 0.5883(2) 0.27096(10) 0.40143(15) 0.0158(4) Uani 1 1 d . . . . .
H22 H 0.569542 0.228761 0.434210 0.019 Uiso 1 1 calc R U . . .
C23 C 0.4438(2) 0.38879(11) 0.82408(15) 0.0187(4) Uani 1 1 d . . . . .
H23A H 0.519848 0.398069 0.783329 0.022 Uiso 1 1 calc R U . . .
H23B H 0.420436 0.338766 0.817604 0.022 Uiso 1 1 calc R U . . .
C24 C 0.4961(2) 0.40596(12) 0.93737(16) 0.0225(4) Uani 1 1 d . . . . .
H24A H 0.521280 0.455793 0.943418 0.027 Uiso 1 1 calc R U . . .
H24B H 0.582300 0.378741 0.961841 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2264(2) 0.43793(12) 0.94634(16) 0.0214(4) Uani 1 1 d . . . . .
H25A H 0.139690 0.431290 0.976657 0.026 Uiso 1 1 calc R U . . .
H25B H 0.251647 0.487759 0.952354 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1970(2) 0.41817(11) 0.83280(15) 0.0174(4) Uani 1 1 d . . . . .
H26A H 0.169931 0.368578 0.826507 0.021 Uiso 1 1 calc R U . . .
H26B H 0.116758 0.445924 0.797482 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
Au1 P1 2.2343(5) . ?
Au1 Cl1 2.2844(5) . ?
Fe1 C6 2.0245(18) . ?
Fe1 C7 2.0362(19) . ?
Fe1 C3 2.0390(19) . ?
Fe1 C4 2.0434(19) . ?
Fe1 C10 2.044(2) . ?
Fe1 C2 2.0535(19) . ?
Fe1 C5 2.0622(19) . ?
Fe1 C8 2.066(2) . ?
Fe1 C9 2.067(2) . ?
Fe1 C1 2.0999(19) . ?
P1 C6 1.7845(19) . ?
P1 C17 1.816(2) . ?
P1 C11 1.8196(19) . ?
S1 C25 1.807(2) . ?
S1 C24 1.808(2) . ?
N1 C1 1.400(2) . ?
N1 C26 1.465(2) . ?
N1 C23 1.468(2) . ?
C1 C2 1.433(3) . ?
C1 C5 1.433(2) . ?
C2 C3 1.432(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.437(3) . ?
C6 C10 1.437(3) . ?
C7 C8 1.425(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.397(3) . ?
C11 C16 1.399(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.377(3) . ?
C17 C18 1.402(3) . ?
C18 C19 1.391(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.522(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.514(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
P1 Au1 Cl1 176.356(17) . . ?
C6 Fe1 C7 41.45(7) . . ?
C6 Fe1 C3 121.19(8) . . ?
C7 Fe1 C3 156.42(8) . . ?
C6 Fe1 C4 108.61(8) . . ?
C7 Fe1 C4 120.77(8) . . ?
C3 Fe1 C4 40.84(8) . . ?
C6 Fe1 C10 41.36(7) . . ?
C7 Fe1 C10 69.28(8) . . ?
C3 Fe1 C10 108.41(9) . . ?
C4 Fe1 C10 127.26(8) . . ?
C6 Fe1 C2 156.07(8) . . ?
C7 Fe1 C2 160.90(8) . . ?
C3 Fe1 C2 40.96(8) . . ?
C4 Fe1 C2 68.53(8) . . ?
C10 Fe1 C2 120.20(8) . . ?
C6 Fe1 C5 126.08(7) . . ?
C7 Fe1 C5 107.11(8) . . ?
C3 Fe1 C5 68.49(8) . . ?
C4 Fe1 C5 40.57(8) . . ?
C10 Fe1 C5 164.45(8) . . ?
C2 Fe1 C5 68.18(8) . . ?
C6 Fe1 C8 68.67(8) . . ?
C7 Fe1 C8 40.64(8) . . ?
C3 Fe1 C8 161.99(8) . . ?
C4 Fe1 C8 155.16(9) . . ?
C10 Fe1 C8 68.03(9) . . ?
C2 Fe1 C8 124.22(8) . . ?
C5 Fe1 C8 119.74(9) . . ?
C6 Fe1 C9 68.78(8) . . ?
C7 Fe1 C9 68.48(8) . . ?
C3 Fe1 C9 125.89(9) . . ?
C4 Fe1 C9 163.97(9) . . ?
C10 Fe1 C9 40.45(8) . . ?
C2 Fe1 C9 107.07(8) . . ?
C5 Fe1 C9 153.71(8) . . ?
C8 Fe1 C9 40.06(9) . . ?
C6 Fe1 C1 162.55(8) . . ?
C7 Fe1 C1 124.29(8) . . ?
C3 Fe1 C1 68.25(8) . . ?
C4 Fe1 C1 67.97(7) . . ?
C10 Fe1 C1 154.23(8) . . ?
C2 Fe1 C1 40.33(7) . . ?
C5 Fe1 C1 40.27(7) . . ?
C8 Fe1 C1 106.83(8) . . ?
C9 Fe1 C1 119.35(8) . . ?
C6 P1 C17 107.82(9) . . ?
C6 P1 C11 104.54(9) . . ?
C17 P1 C11 105.32(8) . . ?
C6 P1 Au1 110.51(6) . . ?
C17 P1 Au1 114.97(6) . . ?
C11 P1 Au1 113.00(6) . . ?
C25 S1 C24 96.16(10) . . ?
C1 N1 C26 114.63(15) . . ?
C1 N1 C23 115.35(15) . . ?
C26 N1 C23 114.35(16) . . ?
N1 C1 C2 126.14(17) . . ?
N1 C1 C5 126.50(17) . . ?
C2 C1 C5 107.22(16) . . ?
N1 C1 Fe1 131.93(13) . . ?
C2 C1 Fe1 68.09(10) . . ?
C5 C1 Fe1 68.45(11) . . ?
C3 C2 C1 108.35(17) . . ?
C3 C2 Fe1 68.98(11) . . ?
C1 C2 Fe1 71.58(10) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 125.2 . . ?
C4 C3 C2 107.72(17) . . ?
C4 C3 Fe1 69.75(11) . . ?
C2 C3 Fe1 70.06(11) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 125.6 . . ?
C5 C4 C3 108.29(17) . . ?
C5 C4 Fe1 70.43(11) . . ?
C3 C4 Fe1 69.42(11) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 125.9 . . ?
C4 C5 C1 108.38(17) . . ?
C4 C5 Fe1 69.01(11) . . ?
C1 C5 Fe1 71.28(11) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.5 . . ?
C7 C6 C10 107.60(17) . . ?
C7 C6 P1 130.71(15) . . ?
C10 C6 P1 121.65(15) . . ?
C7 C6 Fe1 69.71(10) . . ?
C10 C6 Fe1 70.05(11) . . ?
P1 C6 Fe1 127.07(10) . . ?
C8 C7 C6 107.46(18) . . ?
C8 C7 Fe1 70.80(11) . . ?
C6 C7 Fe1 68.84(10) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe1 C7 H7 125.7 . . ?
C9 C8 C7 108.75(18) . . ?
C9 C8 Fe1 70.01(12) . . ?
C7 C8 Fe1 68.56(11) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe1 C8 H8 127.4 . . ?
C8 C9 C10 108.27(18) . . ?
C8 C9 Fe1 69.93(11) . . ?
C10 C9 Fe1 68.91(11) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.9 . . ?
C9 C10 C6 107.90(18) . . ?
C9 C10 Fe1 70.63(12) . . ?
C6 C10 Fe1 68.58(11) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.3 . . ?
C12 C11 C16 119.74(17) . . ?
C12 C11 P1 119.50(14) . . ?
C16 C11 P1 120.76(14) . . ?
C13 C12 C11 120.16(18) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.73(18) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.38(18) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.12(18) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 119.87(18) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C17 C18 119.47(18) . . ?
C22 C17 P1 121.32(14) . . ?
C18 C17 P1 119.21(15) . . ?
C19 C18 C17 120.04(19) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.03(19) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.22(19) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 120.84(19) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
N1 C23 C24 111.96(16) . . ?
N1 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N1 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 S1 112.75(15) . . ?
C23 C24 H24A 109.0 . . ?
S1 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
S1 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 S1 112.89(14) . . ?
C26 C25 H25A 109.0 . . ?
S1 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
S1 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N1 C26 C25 112.15(17) . . ?
N1 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
N1 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?

_refine_diff_density_max         0.769
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_dr84
_database_code_depnum_ccdc_archive 'CCDC 2517194'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38 Fe N O P'
_chemical_formula_sum            'C26 H38 Fe N O P'
_chemical_formula_weight         467.39

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'
P P 0.1023 0.0942 '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                   6.0188(5)
_cell_length_b                   10.3743(8)
_cell_length_c                   37.385(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.447(3)
_cell_angle_gamma                90
_cell_volume                     2334.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9497
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.48

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.733
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            26872
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5346
_reflns_number_gt                5026
_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 vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0088P)²+3.3193P] 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         5346
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_restrained_S_all      1.210
_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 0.59934(5) 0.33896(3) 0.31753(2) 0.01364(8) Uani 1 1 d . . . . .
P1 P 0.48787(8) 0.44398(5) 0.40444(2) 0.01569(11) Uani 1 1 d . . . . .
O1 O 0.3567(2) 0.41447(14) 0.17661(4) 0.0225(3) Uani 1 1 d . . . . .
N1 N 0.4243(3) 0.26310(16) 0.23953(4) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.4799(3) 0.22714(18) 0.27491(5) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.3341(3) 0.22281(19) 0.30490(5) 0.0188(4) Uani 1 1 d . . . . .
H2 H 0.1827 0.2486 0.3049 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4551(4) 0.17305(19) 0.33478(5) 0.0218(4) Uani 1 1 d . . . . .
H3 H 0.3975 0.1587 0.3580 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6765(4) 0.14862(19) 0.32385(5) 0.0214(4) Uani 1 1 d . . . . .
H4 H 0.7928 0.1150 0.3384 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6930(3) 0.18370(19) 0.28701(5) 0.0183(4) Uani 1 1 d . . . . .
H5 H 0.8235 0.1790 0.2729 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5988(3) 0.46871(18) 0.35967(5) 0.0147(4) Uani 1 1 d . . . . .
C7 C 0.8198(3) 0.45270(19) 0.34607(5) 0.0172(4) Uani 1 1 d . . . . .
H7 H 0.9454 0.4243 0.3595 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8187(3) 0.48658(19) 0.30911(5) 0.0199(4) Uani 1 1 d . . . . .
H8 H 0.9433 0.4845 0.2937 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5985(4) 0.52410(18) 0.29933(5) 0.0189(4) Uani 1 1 d . . . . .
H9 H 0.5510 0.5525 0.2764 0.023 Uiso 1 1 calc R U . . .
C10 C 0.4627(3) 0.51135(18) 0.33014(5) 0.0171(4) Uani 1 1 d . . . . .
H10 H 0.3077 0.5282 0.3310 0.021 Uiso 1 1 calc R U . . .
C11 C 0.4694(3) 0.61364(19) 0.42091(5) 0.0166(4) Uani 1 1 d . . . . .
H11 H 0.4166 0.6084 0.4462 0.020 Uiso 1 1 calc R U . . .
C12 C 0.6828(3) 0.6940(2) 0.42183(6) 0.0223(4) Uani 1 1 d . . . . .
H12A H 0.7411 0.7029 0.3973 0.027 Uiso 1 1 calc R U . . .
H12B H 0.7965 0.6493 0.4365 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6385(4) 0.8281(2) 0.43752(7) 0.0306(5) Uani 1 1 d . . . . .
H13A H 0.5909 0.8192 0.4627 0.037 Uiso 1 1 calc R U . . .
H13B H 0.7775 0.8790 0.4373 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4588(4) 0.8995(2) 0.41625(7) 0.0305(5) Uani 1 1 d . . . . .
H14A H 0.4287 0.9836 0.4277 0.037 Uiso 1 1 calc R U . . .
H14B H 0.5124 0.9162 0.3917 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2459(4) 0.8215(2) 0.41442(6) 0.0240(4) Uani 1 1 d . . . . .
H15A H 0.1370 0.8662 0.3988 0.029 Uiso 1 1 calc R U . . .
H15B H 0.1815 0.8150 0.4386 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2879(3) 0.6862(2) 0.39983(6) 0.0218(4) Uani 1 1 d . . . . .
H16A H 0.3327 0.6927 0.3745 0.026 Uiso 1 1 calc R U . . .
H16B H 0.1480 0.6361 0.4007 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7362(3) 0.37990(19) 0.42852(5) 0.0177(4) Uani 1 1 d . . . . .
H17 H 0.8689 0.4317 0.4214 0.021 Uiso 1 1 calc R U . . .
C18 C 0.7751(4) 0.2386(2) 0.41779(6) 0.0242(4) Uani 1 1 d . . . . .
H18A H 0.6409 0.1875 0.4234 0.029 Uiso 1 1 calc R U . . .
H18B H 0.7991 0.2338 0.3917 0.029 Uiso 1 1 calc R U . . .
C19 C 0.9752(4) 0.1805(2) 0.43724(6) 0.0286(5) Uani 1 1 d . . . . .
H19A H 1.1119 0.2259 0.4298 0.034 Uiso 1 1 calc R U . . .
H19B H 0.9902 0.0886 0.4305 0.034 Uiso 1 1 calc R U . . .
C20 C 0.9501(5) 0.1913(2) 0.47779(7) 0.0352(6) Uani 1 1 d . . . . .
H20A H 0.8227 0.1383 0.4856 0.042 Uiso 1 1 calc R U . . .
H20B H 1.0858 0.1582 0.4898 0.042 Uiso 1 1 calc R U . . .
C21 C 0.9127(4) 0.3313(2) 0.48836(6) 0.0304(5) Uani 1 1 d . . . . .
H21A H 1.0458 0.3825 0.4822 0.036 Uiso 1 1 calc R U . . .
H21B H 0.8921 0.3366 0.5146 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7095(4) 0.3888(2) 0.46948(5) 0.0240(4) Uani 1 1 d . . . . .
H22A H 0.6921 0.4802 0.4766 0.029 Uiso 1 1 calc R U . . .
H22B H 0.5743 0.3416 0.4768 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2326(3) 0.3498(2) 0.23579(5) 0.0189(4) Uani 1 1 d . . . . .
H23A H 0.2687 0.4346 0.2465 0.023 Uiso 1 1 calc R U . . .
H23B H 0.1041 0.3134 0.2487 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1733(3) 0.3665(2) 0.19669(6) 0.0211(4) Uani 1 1 d . . . . .
H24A H 0.1258 0.2825 0.1867 0.025 Uiso 1 1 calc R U . . .
H24B H 0.0470 0.4271 0.1944 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5382(3) 0.3269(2) 0.17968(5) 0.0202(4) Uani 1 1 d . . . . .
H25A H 0.6646 0.3595 0.1655 0.024 Uiso 1 1 calc R U . . .
H25B H 0.4937 0.2422 0.1698 0.024 Uiso 1 1 calc R U . . .
C26 C 0.6106(3) 0.31049(19) 0.21821(5) 0.0167(4) Uani 1 1 d . . . . .
H26A H 0.7354 0.2485 0.2196 0.020 Uiso 1 1 calc R U . . .
H26B H 0.6627 0.3941 0.2279 0.020 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 C10 2.0255(19) . ?
Fe1 C3 2.035(2) . ?
Fe1 C9 2.0377(19) . ?
Fe1 C4 2.042(2) . ?
Fe1 C8 2.048(2) . ?
Fe1 C2 2.052(2) . ?
Fe1 C5 2.055(2) . ?
Fe1 C7 2.0661(19) . ?
Fe1 C6 2.0722(18) . ?
Fe1 C1 2.0938(19) . ?
P1 C6 1.8245(19) . ?
P1 C17 1.862(2) . ?
P1 C11 1.868(2) . ?
O1 C25 1.424(2) . ?
O1 C24 1.430(2) . ?
N1 C1 1.412(2) . ?
N1 C26 1.466(2) . ?
N1 C23 1.469(2) . ?
C1 C5 1.429(3) . ?
C1 C2 1.430(3) . ?
C2 C3 1.426(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.438(3) . ?
C6 C10 1.439(3) . ?
C7 C8 1.426(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.531(3) . ?
C11 C16 1.538(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.534(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.517(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.538(3) . ?
C17 C22 1.544(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.527(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.529(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.523(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.512(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.511(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
C10 Fe1 C3 119.88(8) . . ?
C10 Fe1 C9 41.02(8) . . ?
C3 Fe1 C9 154.59(9) . . ?
C10 Fe1 C4 156.84(8) . . ?
C3 Fe1 C4 40.75(9) . . ?
C9 Fe1 C4 161.83(9) . . ?
C10 Fe1 C8 68.84(8) . . ?
C3 Fe1 C8 163.40(9) . . ?
C9 Fe1 C8 40.86(8) . . ?
C4 Fe1 C8 126.48(9) . . ?
C10 Fe1 C2 104.80(8) . . ?
C3 Fe1 C2 40.83(8) . . ?
C9 Fe1 C2 118.47(8) . . ?
C4 Fe1 C2 68.57(9) . . ?
C8 Fe1 C2 154.81(8) . . ?
C10 Fe1 C5 159.18(8) . . ?
C3 Fe1 C5 68.44(8) . . ?
C9 Fe1 C5 123.58(8) . . ?
C4 Fe1 C5 40.82(8) . . ?
C8 Fe1 C5 108.70(8) . . ?
C2 Fe1 C5 68.18(8) . . ?
C10 Fe1 C7 68.64(8) . . ?
C3 Fe1 C7 126.39(8) . . ?
C9 Fe1 C7 68.53(8) . . ?
C4 Fe1 C7 110.37(8) . . ?
C8 Fe1 C7 40.55(8) . . ?
C2 Fe1 C7 161.70(8) . . ?
C5 Fe1 C7 123.81(8) . . ?
C10 Fe1 C6 41.10(8) . . ?
C3 Fe1 C6 107.78(8) . . ?
C9 Fe1 C6 69.00(8) . . ?
C4 Fe1 C6 122.82(8) . . ?
C8 Fe1 C6 68.66(8) . . ?
C2 Fe1 C6 123.40(8) . . ?
C5 Fe1 C6 158.96(8) . . ?
C7 Fe1 C6 40.65(7) . . ?
C10 Fe1 C1 121.92(8) . . ?
C3 Fe1 C1 68.15(8) . . ?
C9 Fe1 C1 105.55(8) . . ?
C4 Fe1 C1 68.20(8) . . ?
C8 Fe1 C1 121.01(8) . . ?
C2 Fe1 C1 40.34(7) . . ?
C5 Fe1 C1 40.29(8) . . ?
C7 Fe1 C1 157.62(8) . . ?
C6 Fe1 C1 159.38(8) . . ?
C6 P1 C17 101.29(9) . . ?
C6 P1 C11 101.14(9) . . ?
C17 P1 C11 103.10(9) . . ?
C25 O1 C24 109.29(15) . . ?
C1 N1 C26 114.92(15) . . ?
C1 N1 C23 115.54(16) . . ?
C26 N1 C23 110.29(15) . . ?
N1 C1 C5 125.82(17) . . ?
N1 C1 C2 126.89(18) . . ?
C5 C1 C2 107.26(17) . . ?
N1 C1 Fe1 130.09(13) . . ?
C5 C1 Fe1 68.41(11) . . ?
C2 C1 Fe1 68.27(11) . . ?
C3 C2 C1 108.23(18) . . ?
C3 C2 Fe1 68.93(11) . . ?
C1 C2 Fe1 71.39(11) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.4 . . ?
C4 C3 C2 108.30(18) . . ?
C4 C3 Fe1 69.89(12) . . ?
C2 C3 Fe1 70.24(11) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 125.6 . . ?
C3 C4 C5 107.72(18) . . ?
C3 C4 Fe1 69.36(12) . . ?
C5 C4 Fe1 70.10(11) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 108.45(18) . . ?
C4 C5 Fe1 69.08(11) . . ?
C1 C5 Fe1 71.30(11) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.4 . . ?
C7 C6 C10 106.65(17) . . ?
C7 C6 P1 130.87(15) . . ?
C10 C6 P1 122.47(14) . . ?
C7 C6 Fe1 69.45(11) . . ?
C10 C6 Fe1 67.71(10) . . ?
P1 C6 Fe1 127.50(10) . . ?
C8 C7 C6 108.50(17) . . ?
C8 C7 Fe1 69.05(11) . . ?
C6 C7 Fe1 69.90(11) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 126.9 . . ?
C7 C8 C9 108.22(17) . . ?
C7 C8 Fe1 70.40(11) . . ?
C9 C8 Fe1 69.18(11) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.1 . . ?
C10 C9 C8 107.79(17) . . ?
C10 C9 Fe1 69.03(11) . . ?
C8 C9 Fe1 69.96(11) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 126.5 . . ?
C9 C10 C6 108.81(17) . . ?
C9 C10 Fe1 69.95(11) . . ?
C6 C10 Fe1 71.19(11) . . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.6 . . ?
Fe1 C10 H10 124.9 . . ?
C12 C11 C16 109.70(17) . . ?
C12 C11 P1 117.90(14) . . ?
C16 C11 P1 109.62(14) . . ?
C12 C11 H11 106.3 . . ?
C16 C11 H11 106.3 . . ?
P1 C11 H11 106.3 . . ?
C11 C12 C13 110.73(17) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.41(19) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 111.02(19) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.37(18) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 112.67(17) . . ?
C15 C16 H16A 109.1 . . ?
C11 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C11 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 109.47(17) . . ?
C18 C17 P1 109.71(14) . . ?
C22 C17 P1 111.63(14) . . ?
C18 C17 H17 108.7 . . ?
C22 C17 H17 108.7 . . ?
P1 C17 H17 108.7 . . ?
C19 C18 C17 111.92(18) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 111.1(2) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 110.06(19) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 111.9(2) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C17 110.18(18) . . ?
C21 C22 H22A 109.6 . . ?
C17 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C17 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N1 C23 C24 109.97(16) . . ?
N1 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
N1 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O1 C24 C23 111.73(16) . . ?
O1 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
O1 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
O1 C25 C26 111.36(16) . . ?
O1 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O1 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C26 C25 109.87(16) . . ?
N1 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
N1 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_dr1169
_database_code_depnum_ccdc_archive 'CCDC 2522540'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H20 Fe N O, B F4'
_chemical_formula_sum            'C15 H20 B F4 Fe N O'
_chemical_formula_weight         372.98

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'
B B 0.0013 0.0007 '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'

_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                   8.3381(5)
_cell_length_b                   9.6955(5)
_cell_length_c                   18.8996(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.750(2)
_cell_angle_gamma                90
_cell_volume                     1527.75(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9727
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.30

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.032
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.887
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS Diamond II'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_reflns_number            34808
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3780
_reflns_number_gt                3730
_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 v8.5.5.6'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019 (Sheldrick, 2019)'
_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)+4.8626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasic'
_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         3780
_refine_ls_number_parameters     237
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.208
_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 0.26142(4) 0.46218(3) 0.24494(2) 0.01201(10) Uani 1 1 d . . . . .
O1 O 0.3432(3) 0.3669(2) -0.05855(9) 0.0233(4) Uani 1 1 d . . . . .
N1 N 0.2670(2) 0.3338(2) 0.09020(10) 0.0120(4) Uani 1 1 d . . . . .
C1 C 0.3331(3) 0.3480(2) 0.16274(11) 0.0111(4) Uani 1 1 d . . . . .
C2 C 0.4596(3) 0.4394(2) 0.18359(12) 0.0140(4) Uani 1 1 d . . . . .
H2 H 0.508506 0.507915 0.155121 0.017 Uiso 1 1 calc R U . . .
C3 C 0.4979(3) 0.4077(3) 0.25541(13) 0.0169(5) Uani 1 1 d . . . . .
H3 H 0.576909 0.452820 0.283732 0.020 Uiso 1 1 calc R U . . .
C4 C 0.3984(3) 0.2972(3) 0.27770(13) 0.0174(5) Uani 1 1 d . . . . .
H4 H 0.400140 0.256084 0.323324 0.021 Uiso 1 1 calc R U . . .
C5 C 0.2956(3) 0.2585(2) 0.22024(12) 0.0148(4) Uani 1 1 d . . . . .
H5 H 0.217573 0.187083 0.220166 0.018 Uiso 1 1 calc R U . . .
C6 C 0.0611(3) 0.5747(3) 0.21891(14) 0.0206(5) Uani 1 1 d . . . . .
H6 H 0.004282 0.571936 0.175042 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1891(3) 0.6637(3) 0.23613(15) 0.0210(5) Uani 1 1 d . . . . .
H7 H 0.234058 0.731225 0.205811 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2393(3) 0.6353(3) 0.30633(15) 0.0252(6) Uani 1 1 d . . . . .
H8 H 0.323681 0.680584 0.331354 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1430(4) 0.5286(3) 0.33283(14) 0.0292(6) Uani 1 1 d . . . . .
H9 H 0.150914 0.489349 0.378797 0.035 Uiso 1 1 calc R U . . .
C10 C 0.0317(3) 0.4897(3) 0.27873(17) 0.0282(6) Uani 1 1 d . . . . .
H10 H -0.047720 0.419733 0.281948 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3776(3) 0.2372(2) 0.05014(12) 0.0162(5) Uani 1 1 d . . . . .
H11A H 0.489712 0.269383 0.055668 0.019 Uiso 1 1 calc R U . . .
H11B H 0.370509 0.143438 0.070565 0.019 Uiso 1 1 calc R U . . .
C12 C 0.3334(4) 0.2317(3) -0.02776(13) 0.0222(5) Uani 1 1 d . . . . .
H12A H 0.407131 0.168368 -0.052442 0.027 Uiso 1 1 calc R U . . .
H12B H 0.222904 0.195570 -0.033611 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2303(3) 0.4556(3) -0.02607(13) 0.0208(5) Uani 1 1 d . . . . .
H13A H 0.121054 0.417338 -0.032705 0.025 Uiso 1 1 calc R U . . .
H13B H 0.233269 0.547244 -0.049161 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2662(3) 0.4719(2) 0.05249(12) 0.0152(4) Uani 1 1 d . . . . .
H14A H 0.372023 0.516737 0.058985 0.018 Uiso 1 1 calc R U . . .
H14B H 0.184224 0.532413 0.073785 0.018 Uiso 1 1 calc R U . . .
C15 C 0.0997(3) 0.2750(3) 0.09318(13) 0.0178(5) Uani 1 1 d . . . . .
H15A H 0.104676 0.179845 0.110603 0.027 Uiso 1 1 calc R U . . .
H15B H 0.051071 0.276110 0.045702 0.027 Uiso 1 1 calc R U . . .
H15C H 0.034744 0.330760 0.125183 0.027 Uiso 1 1 calc R U . . .
B1 B 0.2031(5) 0.8460(4) 0.05072(19) 0.0351(8) Uani 1 1 d . . . . .
F1 F 0.0734(2) 0.76708(18) 0.07081(10) 0.0323(4) Uani 1 1 d . . . . .
F2 F 0.2977(5) 0.8856(5) 0.10063(18) 0.0575(15) Uani 0.603(5) 1 d . U P A 1
F3 F 0.1221(6) 0.9729(3) 0.0240(2) 0.0549(13) Uani 0.603(5) 1 d . . P A 1
F4 F 0.2589(4) 0.7847(3) -0.01024(19) 0.0251(7) Uani 0.603(5) 1 d . . P A 1
F1A F 0.3466(5) 0.7691(5) 0.0918(2) 0.0315(13) Uani 0.397(5) 1 d . . P A 2
F2A F 0.2114(9) 0.9626(7) 0.0863(5) 0.074(2) Uani 0.397(5) 1 d . U P A 2
F3A F 0.2707(12) 0.8566(14) -0.0102(5) 0.088(3) Uani 0.397(5) 1 d . U P A 2


_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 2.005(2) . ?
Fe1 C2 2.043(2) . ?
Fe1 C10 2.045(3) . ?
Fe1 C9 2.047(3) . ?
Fe1 C3 2.049(2) . ?
Fe1 C6 2.050(2) . ?
Fe1 C8 2.050(3) . ?
Fe1 C5 2.050(2) . ?
Fe1 C7 2.051(3) . ?
Fe1 C4 2.056(2) . ?
O1 C13 1.421(3) . ?
O1 C12 1.437(3) . ?
N1 C1 1.477(3) . ?
N1 C15 1.508(3) . ?
N1 C14 1.517(3) . ?
N1 C11 1.522(3) . ?
C1 C5 1.429(3) . ?
C1 C2 1.429(3) . ?
C2 C3 1.424(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.408(4) . ?
C6 C10 1.423(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.413(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.514(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.519(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
B1 F2 1.281(5) . ?
B1 F3A 1.293(9) . ?
B1 F2A 1.316(7) . ?
B1 F4 1.382(5) . ?
B1 F1 1.382(4) . ?
B1 F3 1.488(5) . ?
B1 F1A 1.602(6) . ?

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 41.34(9) . . ?
C1 Fe1 C10 127.15(11) . . ?
C2 Fe1 C10 163.62(12) . . ?
C1 Fe1 C9 162.57(12) . . ?
C2 Fe1 C9 153.72(12) . . ?
C10 Fe1 C9 40.70(13) . . ?
C1 Fe1 C3 68.67(9) . . ?
C2 Fe1 C3 40.74(9) . . ?
C10 Fe1 C3 155.23(12) . . ?
C9 Fe1 C3 118.46(11) . . ?
C1 Fe1 C6 110.99(10) . . ?
C2 Fe1 C6 125.73(10) . . ?
C10 Fe1 C6 40.69(11) . . ?
C9 Fe1 C6 68.11(11) . . ?
C3 Fe1 C6 160.20(11) . . ?
C1 Fe1 C8 156.99(11) . . ?
C2 Fe1 C8 119.28(11) . . ?
C10 Fe1 C8 67.97(12) . . ?
C9 Fe1 C8 40.13(12) . . ?
C3 Fe1 C8 104.48(11) . . ?
C6 Fe1 C8 67.72(11) . . ?
C1 Fe1 C5 41.24(9) . . ?
C2 Fe1 C5 69.56(9) . . ?
C10 Fe1 C5 109.29(10) . . ?
C9 Fe1 C5 123.90(11) . . ?
C3 Fe1 C5 68.71(10) . . ?
C6 Fe1 C5 125.00(10) . . ?
C8 Fe1 C5 158.64(11) . . ?
C1 Fe1 C7 123.59(10) . . ?
C2 Fe1 C7 107.21(10) . . ?
C10 Fe1 C7 68.02(11) . . ?
C9 Fe1 C7 67.78(11) . . ?
C3 Fe1 C7 122.34(11) . . ?
C6 Fe1 C7 40.15(11) . . ?
C8 Fe1 C7 40.31(11) . . ?
C5 Fe1 C7 160.21(10) . . ?
C1 Fe1 C4 68.53(9) . . ?
C2 Fe1 C4 68.70(10) . . ?
C10 Fe1 C4 121.75(11) . . ?
C9 Fe1 C4 105.79(10) . . ?
C3 Fe1 C4 40.54(10) . . ?
C6 Fe1 C4 159.09(11) . . ?
C8 Fe1 C4 121.34(11) . . ?
C5 Fe1 C4 40.61(9) . . ?
C7 Fe1 C4 157.98(11) . . ?
C13 O1 C12 109.61(19) . . ?
C1 N1 C15 109.55(17) . . ?
C1 N1 C14 110.64(17) . . ?
C15 N1 C14 110.66(18) . . ?
C1 N1 C11 107.34(17) . . ?
C15 N1 C11 110.64(18) . . ?
C14 N1 C11 107.94(17) . . ?
C5 C1 C2 109.6(2) . . ?
C5 C1 N1 124.5(2) . . ?
C2 C1 N1 125.4(2) . . ?
C5 C1 Fe1 71.10(13) . . ?
C2 C1 Fe1 70.76(13) . . ?
N1 C1 Fe1 131.26(15) . . ?
C3 C2 C1 106.5(2) . . ?
C3 C2 Fe1 69.85(14) . . ?
C1 C2 Fe1 67.90(13) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
Fe1 C2 H2 127.0 . . ?
C4 C3 C2 108.7(2) . . ?
C4 C3 Fe1 70.01(14) . . ?
C2 C3 Fe1 69.41(13) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 126.5 . . ?
C3 C4 C5 108.7(2) . . ?
C3 C4 Fe1 69.45(14) . . ?
C5 C4 Fe1 69.48(13) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 127.0 . . ?
C4 C5 C1 106.5(2) . . ?
C4 C5 Fe1 69.91(14) . . ?
C1 C5 Fe1 67.66(13) . . ?
C4 C5 H5 126.7 . . ?
C1 C5 H5 126.7 . . ?
Fe1 C5 H5 127.2 . . ?
C7 C6 C10 108.0(2) . . ?
C7 C6 Fe1 69.98(14) . . ?
C10 C6 Fe1 69.47(15) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 108.2(2) . . ?
C6 C7 Fe1 69.87(15) . . ?
C8 C7 Fe1 69.82(15) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 126.0 . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 Fe1 69.82(16) . . ?
C7 C8 Fe1 69.88(15) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 108.0(2) . . ?
C8 C9 Fe1 70.05(15) . . ?
C10 C9 Fe1 69.55(15) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 107.4(2) . . ?
C9 C10 Fe1 69.75(16) . . ?
C6 C10 Fe1 69.84(15) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe1 C10 H10 125.7 . . ?
C12 C11 N1 111.4(2) . . ?
C12 C11 H11A 109.4 . . ?
N1 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
N1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O1 C12 C11 110.3(2) . . ?
O1 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
O1 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O1 C13 C14 111.2(2) . . ?
O1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
O1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 C13 111.54(19) . . ?
N1 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F3A B1 F2A 111.4(8) . . ?
F2 B1 F4 122.2(4) . . ?
F2 B1 F1 116.1(3) . . ?
F3A B1 F1 129.8(6) . . ?
F2A B1 F1 111.8(4) . . ?
F4 B1 F1 105.3(3) . . ?
F2 B1 F3 105.9(4) . . ?
F4 B1 F3 103.2(3) . . ?
F1 B1 F3 101.4(3) . . ?
F3A B1 F1A 97.9(5) . . ?
F2A B1 F1A 96.8(5) . . ?
F1 B1 F1A 101.0(3) . . ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_dr81
_database_code_depnum_ccdc_archive 'CCDC 2517404'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 Fe N P S'
_chemical_formula_sum            'C22 H20 Fe N P S'
_chemical_formula_weight         417.27

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'
P P 0.2955 0.4335 '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                   9.3036(4)
_cell_length_b                   9.4666(4)
_cell_length_c                   11.2315(5)
_cell_angle_alpha                73.9730(10)
_cell_angle_beta                 88.7580(10)
_cell_angle_gamma                78.4160(10)
_cell_volume                     930.78(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      4.10
_cell_measurement_theta_max      72.08

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    8.383
_shelx_estimated_absorpt_T_min   0.174
_shelx_estimated_absorpt_T_max   0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_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 PHOTON 1000 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            13587
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.098
_diffrn_reflns_theta_max         72.071
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             3522
_reflns_number_gt                3501
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0289P)²+0.6566P] 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         3522
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.20940(2) 0.23044(2) 0.77799(2) 0.00996(9) Uani 1 1 d . . . . .
P1 P 0.24785(4) 0.60475(4) 0.68623(3) 0.01021(10) Uani 1 1 d . . . . .
S1 S 0.10982(4) 0.67513(4) 0.80255(3) 0.01537(10) Uani 1 1 d . . . . .
N1 N 0.36638(19) -0.11355(16) 0.87956(15) 0.0257(3) Uani 1 1 d . . . . .
H1N H 0.3155 -0.1532 0.8447 0.031 Uiso 1 1 d R U . . .
H2N H 0.4348 -0.0755 0.8247 0.031 Uiso 1 1 d R U . . .
C1 C 0.2824(2) 0.01785(18) 0.89921(15) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.1265(2) 0.05818(19) 0.89236(15) 0.0206(4) Uani 1 1 d . . . . .
H2 H 0.0622 0.0048 0.8670 0.025 Uiso 1 1 calc R U . . .
C3 C 0.0830(2) 0.1923(2) 0.93002(16) 0.0228(4) Uani 1 1 d . . . . .
H3 H -0.0150 0.2429 0.9355 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2128(2) 0.23671(19) 0.95778(15) 0.0212(4) Uani 1 1 d . . . . .
H4 H 0.2166 0.3223 0.9851 0.025 Uiso 1 1 calc R U . . .
C5 C 0.3365(2) 0.13015(18) 0.93738(15) 0.0199(4) Uani 1 1 d . . . . .
H5 H 0.4368 0.1334 0.9474 0.024 Uiso 1 1 calc R U . . .
C6 C 0.22757(17) 0.43257(16) 0.65927(13) 0.0113(3) Uani 1 1 d . . . . .
C7 C 0.34331(17) 0.31486(17) 0.64172(14) 0.0130(3) Uani 1 1 d . . . . .
H7 H 0.4457 0.3101 0.6504 0.016 Uiso 1 1 calc R U . . .
C8 C 0.27731(18) 0.20677(17) 0.60905(14) 0.0145(3) Uani 1 1 d . . . . .
H8 H 0.3281 0.1172 0.5922 0.017 Uiso 1 1 calc R U . . .
C9 C 0.12204(18) 0.25622(17) 0.60598(14) 0.0141(3) Uani 1 1 d . . . . .
H9 H 0.0515 0.2053 0.5865 0.017 Uiso 1 1 calc R U . . .
C10 C 0.09047(17) 0.39532(17) 0.63717(14) 0.0131(3) Uani 1 1 d . . . . .
H10 H -0.0044 0.4529 0.6424 0.016 Uiso 1 1 calc R U . . .
C11 C 0.23014(16) 0.73788(17) 0.53276(14) 0.0119(3) Uani 1 1 d . . . . .
C12 C 0.26389(17) 0.69070(17) 0.42639(15) 0.0143(3) Uani 1 1 d . . . . .
H12 H 0.2956 0.5868 0.4332 0.017 Uiso 1 1 calc R U . . .
C13 C 0.25128(18) 0.79511(19) 0.31040(15) 0.0182(3) Uani 1 1 d . . . . .
H13 H 0.2739 0.7622 0.2383 0.022 Uiso 1 1 calc R U . . .
C14 C 0.20563(19) 0.94754(19) 0.29963(16) 0.0191(3) Uani 1 1 d . . . . .
H14 H 0.1984 1.0189 0.2206 0.023 Uiso 1 1 calc R U . . .
C15 C 0.1707(2) 0.99463(18) 0.40530(16) 0.0201(3) Uani 1 1 d . . . . .
H15 H 0.1378 1.0984 0.3981 0.024 Uiso 1 1 calc R U . . .
C16 C 0.18334(19) 0.89094(18) 0.52134(15) 0.0169(3) Uani 1 1 d . . . . .
H16 H 0.1601 0.9242 0.5932 0.020 Uiso 1 1 calc R U . . .
C17 C 0.43896(17) 0.57856(17) 0.73413(14) 0.0121(3) Uani 1 1 d . . . . .
C18 C 0.53283(19) 0.66470(19) 0.66436(15) 0.0186(3) Uani 1 1 d . . . . .
H18 H 0.4984 0.7366 0.5881 0.022 Uiso 1 1 calc R U . . .
C19 C 0.6769(2) 0.6454(2) 0.70649(17) 0.0228(4) Uani 1 1 d . . . . .
H19 H 0.7405 0.7042 0.6586 0.027 Uiso 1 1 calc R U . . .
C20 C 0.72841(18) 0.5415(2) 0.81723(16) 0.0190(3) Uani 1 1 d . . . . .
H20 H 0.8268 0.5292 0.8455 0.023 Uiso 1 1 calc R U . . .
C21 C 0.63596(19) 0.45505(19) 0.88712(16) 0.0193(3) Uani 1 1 d . . . . .
H21 H 0.6712 0.3830 0.9632 0.023 Uiso 1 1 calc R U . . .
C22 C 0.49200(18) 0.47373(18) 0.84599(15) 0.0167(3) Uani 1 1 d . . . . .
H22 H 0.4290 0.4146 0.8944 0.020 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 C4 2.0376(16) . ?
Fe1 C3 2.0427(17) . ?
Fe1 C7 2.0433(15) . ?
Fe1 C8 2.0435(16) . ?
Fe1 C6 2.0443(15) . ?
Fe1 C9 2.0446(16) . ?
Fe1 C10 2.0448(15) . ?
Fe1 C5 2.0509(16) . ?
Fe1 C2 2.0516(16) . ?
Fe1 C1 2.0840(16) . ?
P1 C6 1.7840(15) . ?
P1 C17 1.8174(16) . ?
P1 C11 1.8210(15) . ?
P1 S1 1.9658(5) . ?
N1 C1 1.400(2) . ?
N1 H1N 0.8240 . ?
N1 H2N 0.9312 . ?
C1 C2 1.421(3) . ?
C1 C5 1.429(2) . ?
C2 C3 1.428(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.430(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.434(2) . ?
C6 C7 1.439(2) . ?
C7 C8 1.424(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.396(2) . ?
C11 C16 1.397(2) . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.395(2) . ?
C17 C22 1.396(2) . ?
C18 C19 1.391(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(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 40.82(8) . . ?
C4 Fe1 C7 127.08(7) . . ?
C3 Fe1 C7 165.01(7) . . ?
C4 Fe1 C8 161.50(8) . . ?
C3 Fe1 C8 153.64(7) . . ?
C7 Fe1 C8 40.79(6) . . ?
C4 Fe1 C6 111.23(6) . . ?
C3 Fe1 C6 127.73(7) . . ?
C7 Fe1 C6 41.22(6) . . ?
C8 Fe1 C6 68.98(6) . . ?
C4 Fe1 C9 157.64(7) . . ?
C3 Fe1 C9 120.23(7) . . ?
C7 Fe1 C9 68.73(6) . . ?
C8 Fe1 C9 40.78(7) . . ?
C6 Fe1 C9 68.86(6) . . ?
C4 Fe1 C10 124.24(7) . . ?
C3 Fe1 C10 108.98(7) . . ?
C7 Fe1 C10 69.14(6) . . ?
C8 Fe1 C10 68.90(6) . . ?
C6 Fe1 C10 41.05(6) . . ?
C9 Fe1 C10 40.86(6) . . ?
C4 Fe1 C5 40.94(7) . . ?
C3 Fe1 C5 68.73(8) . . ?
C7 Fe1 C5 107.62(7) . . ?
C8 Fe1 C5 122.44(7) . . ?
C6 Fe1 C5 123.51(7) . . ?
C9 Fe1 C5 158.15(7) . . ?
C10 Fe1 C5 159.86(7) . . ?
C4 Fe1 C2 68.49(7) . . ?
C3 Fe1 C2 40.82(7) . . ?
C7 Fe1 C2 152.80(7) . . ?
C8 Fe1 C2 117.06(7) . . ?
C6 Fe1 C2 162.92(7) . . ?
C9 Fe1 C2 104.62(7) . . ?
C10 Fe1 C2 123.94(7) . . ?
C5 Fe1 C2 68.28(7) . . ?
C4 Fe1 C1 68.19(7) . . ?
C3 Fe1 C1 68.15(7) . . ?
C7 Fe1 C1 119.18(7) . . ?
C8 Fe1 C1 103.98(7) . . ?
C6 Fe1 C1 156.72(7) . . ?
C9 Fe1 C1 121.06(6) . . ?
C10 Fe1 C1 158.92(7) . . ?
C5 Fe1 C1 40.44(7) . . ?
C2 Fe1 C1 40.19(7) . . ?
C6 P1 C17 106.16(7) . . ?
C6 P1 C11 104.56(7) . . ?
C17 P1 C11 104.66(7) . . ?
C6 P1 S1 115.05(5) . . ?
C17 P1 S1 113.05(5) . . ?
C11 P1 S1 112.45(5) . . ?
C1 N1 H1N 110.1 . . ?
C1 N1 H2N 101.5 . . ?
H1N N1 H2N 109.1 . . ?
N1 C1 C2 125.67(16) . . ?
N1 C1 C5 126.47(17) . . ?
C2 C1 C5 107.75(15) . . ?
N1 C1 Fe1 131.22(12) . . ?
C2 C1 Fe1 68.68(9) . . ?
C5 C1 Fe1 68.53(9) . . ?
C1 C2 C3 108.51(16) . . ?
C1 C2 Fe1 71.13(9) . . ?
C3 C2 Fe1 69.26(9) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
Fe1 C2 H2 125.4 . . ?
C4 C3 C2 107.66(16) . . ?
C4 C3 Fe1 69.40(9) . . ?
C2 C3 Fe1 69.93(10) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe1 C3 H3 126.1 . . ?
C3 C4 C5 108.19(15) . . ?
C3 C4 Fe1 69.78(10) . . ?
C5 C4 Fe1 70.03(9) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.9 . . ?
C1 C5 C4 107.85(16) . . ?
C1 C5 Fe1 71.03(9) . . ?
C4 C5 Fe1 69.03(9) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe1 C5 H5 125.4 . . ?
C10 C6 C7 107.70(13) . . ?
C10 C6 P1 125.14(12) . . ?
C7 C6 P1 126.81(12) . . ?
C10 C6 Fe1 69.49(8) . . ?
C7 C6 Fe1 69.36(8) . . ?
P1 C6 Fe1 131.79(8) . . ?
C8 C7 C6 107.91(14) . . ?
C8 C7 Fe1 69.61(9) . . ?
C6 C7 Fe1 69.43(8) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.5 . . ?
C7 C8 C9 108.21(14) . . ?
C7 C8 Fe1 69.60(9) . . ?
C9 C8 Fe1 69.65(9) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.4 . . ?
C8 C9 C10 108.38(14) . . ?
C8 C9 Fe1 69.57(9) . . ?
C10 C9 Fe1 69.58(9) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.6 . . ?
C9 C10 C6 107.80(14) . . ?
C9 C10 Fe1 69.56(9) . . ?
C6 C10 Fe1 69.46(9) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.4 . . ?
C12 C11 C16 119.22(14) . . ?
C12 C11 P1 121.52(12) . . ?
C16 C11 P1 119.26(12) . . ?
C13 C12 C11 120.30(15) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.25(15) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.55(15) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.45(15) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 120.23(15) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C18 C17 C22 118.97(15) . . ?
C18 C17 P1 121.69(12) . . ?
C22 C17 P1 119.29(12) . . ?
C19 C18 C17 120.01(16) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.63(16) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.78(16) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.01(16) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.60(15) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N S1 0.82 2.87 3.6620(17) 162 1_545

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_dr402
_database_code_depnum_ccdc_archive 'CCDC 2517201'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 Au Cl Fe N P'
_chemical_formula_sum            'C24 H24 Au Cl Fe N P'
_chemical_formula_weight         645.68

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'
Au Au -2.0133 8.8022 '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'
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'
P P 0.1023 0.0942 '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                   10.2998(4)
_cell_length_b                   11.2164(4)
_cell_length_c                   22.2753(7)
_cell_angle_alpha                78.5990(10)
_cell_angle_beta                 77.6820(10)
_cell_angle_gamma                62.8240(10)
_cell_volume                     2221.68(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    7.452
_shelx_estimated_absorpt_T_min   0.221
_shelx_estimated_absorpt_T_max   0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_diffrn_ambient_temperature      150(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            51605
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.055
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10171
_reflns_number_gt                9934
_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 Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 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)+1.5155P] 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         10171
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0151
_refine_ls_wR_factor_ref         0.0375
_refine_ls_wR_factor_gt          0.0372
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.008
_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
Au1 Au 0.58358(2) 0.11396(2) 0.87582(2) 0.01921(3) Uani 1 1 d . . . . .
Cl1 Cl 0.78441(6) -0.03092(6) 0.81733(3) 0.03283(12) Uani 1 1 d . . . . .
Fe1 Fe 0.16485(3) 0.11559(3) 0.90900(2) 0.01772(6) Uani 1 1 d . . . . .
P1 P 0.38308(5) 0.25628(5) 0.93056(2) 0.01615(9) Uani 1 1 d . . . . .
N1 N -0.04222(19) 0.31741(18) 0.80901(8) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.0704(2) 0.1935(2) 0.82579(8) 0.0207(4) Uani 1 1 d . . . . .
C2 C 0.0540(2) 0.0745(2) 0.85473(9) 0.0238(4) Uani 1 1 d . . . . .
H2 H -0.036619 0.067778 0.868317 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1974(3) -0.0322(2) 0.85959(10) 0.0278(4) Uani 1 1 d . . . . .
H3 H 0.219158 -0.123267 0.875800 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3020(2) 0.0207(2) 0.83607(10) 0.0271(4) Uani 1 1 d . . . . .
H4 H 0.405938 -0.028431 0.833983 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2241(2) 0.1603(2) 0.81616(9) 0.0216(4) Uani 1 1 d . . . . .
H5 H 0.266965 0.221052 0.799331 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2469(2) 0.19425(19) 0.95706(8) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.0892(2) 0.2660(2) 0.96426(9) 0.0226(4) Uani 1 1 d . . . . .
H7 H 0.033640 0.359691 0.952978 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0312(3) 0.1710(3) 0.99146(9) 0.0308(5) Uani 1 1 d . . . . .
H8 H -0.070393 0.190404 1.001135 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1496(3) 0.0437(3) 1.00155(9) 0.0333(5) Uani 1 1 d . . . . .
H9 H 0.141147 -0.037037 1.019659 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2838(3) 0.0553(2) 0.98028(9) 0.0258(4) Uani 1 1 d . . . . .
H10 H 0.380377 -0.015681 0.981218 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4187(2) 0.28849(18) 1.00105(9) 0.0196(4) Uani 1 1 d . . . . .
C12 C 0.3378(2) 0.2744(2) 1.05825(10) 0.0260(4) Uani 1 1 d . . . . .
H12 H 0.260232 0.249038 1.061117 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3698(3) 0.2974(2) 1.11159(11) 0.0336(5) Uani 1 1 d . . . . .
H13 H 0.314035 0.288078 1.150629 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4835(3) 0.3339(2) 1.10707(12) 0.0364(6) Uani 1 1 d . . . . .
H14 H 0.505197 0.350634 1.143084 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5655(3) 0.3460(2) 1.05039(12) 0.0351(5) Uani 1 1 d . . . . .
H15 H 0.643911 0.370206 1.047694 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5341(2) 0.3232(2) 0.99742(10) 0.0269(4) Uani 1 1 d . . . . .
H16 H 0.591339 0.331227 0.958625 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2933(2) 0.42022(18) 0.88743(8) 0.0170(3) Uani 1 1 d . . . . .
C18 C 0.1772(2) 0.52748(19) 0.91677(9) 0.0191(4) Uani 1 1 d . . . . .
H18 H 0.149776 0.516508 0.960294 0.023 Uiso 1 1 calc R U . . .
C19 C 0.1022(2) 0.6497(2) 0.88247(9) 0.0235(4) Uani 1 1 d . . . . .
H19 H 0.022815 0.721798 0.902394 0.028 Uiso 1 1 calc R U . . .
C20 C 0.1437(2) 0.6661(2) 0.81877(10) 0.0241(4) Uani 1 1 d . . . . .
H20 H 0.091939 0.749277 0.795168 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2602(2) 0.5616(2) 0.78978(9) 0.0245(4) Uani 1 1 d . . . . .
H21 H 0.288821 0.573623 0.746388 0.029 Uiso 1 1 calc R U . . .
C22 C 0.3356(2) 0.43877(19) 0.82406(9) 0.0214(4) Uani 1 1 d . . . . .
H22 H 0.416066 0.367579 0.804021 0.026 Uiso 1 1 calc R U . . .
C23 C -0.1908(3) 0.3366(3) 0.83630(13) 0.0382(5) Uani 1 1 d . . . . .
H23A H -0.207855 0.262361 0.828410 0.057 Uiso 1 1 calc R U . . .
H23B H -0.262133 0.422354 0.817883 0.057 Uiso 1 1 calc R U . . .
H23C H -0.202537 0.338079 0.881022 0.057 Uiso 1 1 calc R U . . .
C24 C -0.0156(3) 0.4350(2) 0.80733(10) 0.0293(4) Uani 1 1 d . . . . .
H24A H -0.005194 0.442572 0.848960 0.044 Uiso 1 1 calc R U . . .
H24B H -0.098798 0.516426 0.792713 0.044 Uiso 1 1 calc R U . . .
H24C H 0.075016 0.425231 0.779183 0.044 Uiso 1 1 calc R U . . .
Au2 Au 0.29591(2) 0.57276(2) 0.60874(2) 0.01859(3) Uani 1 1 d . . . . .
Cl2 Cl 0.24191(6) 0.39886(5) 0.65894(3) 0.03156(11) Uani 1 1 d . . . . .
Fe2 Fe 0.69382(3) 0.57737(3) 0.61456(2) 0.02028(6) Uani 1 1 d . . . . .
P2 P 0.36051(5) 0.73663(5) 0.56177(2) 0.01622(9) Uani 1 1 d . . . . .
N2 N 0.7234(2) 0.72798(18) 0.71559(8) 0.0271(4) Uani 1 1 d . . . . .
C51 C 0.7148(2) 0.6181(2) 0.69962(9) 0.0230(4) Uani 1 1 d . . . . .
C52 C 0.8362(2) 0.4989(2) 0.67907(10) 0.0265(4) Uani 1 1 d . . . . .
H52 H 0.936596 0.483874 0.670610 0.032 Uiso 1 1 calc R U . . .
C53 C 0.7819(3) 0.4066(2) 0.67337(11) 0.0319(5) Uani 1 1 d . . . . .
H53 H 0.839954 0.318147 0.661687 0.038 Uiso 1 1 calc R U . . .
C54 C 0.6261(3) 0.4689(2) 0.68812(10) 0.0293(5) Uani 1 1 d . . . . .
H54 H 0.561326 0.429891 0.688029 0.035 Uiso 1 1 calc R U . . .
C55 C 0.5843(2) 0.6008(2) 0.70312(9) 0.0246(4) Uani 1 1 d . . . . .
H55 H 0.486211 0.666039 0.713646 0.030 Uiso 1 1 calc R U . . .
C56 C 0.5557(2) 0.6772(2) 0.55045(8) 0.0196(4) Uani 1 1 d . . . . .
C57 C 0.6422(2) 0.7468(2) 0.55196(9) 0.0250(4) Uani 1 1 d . . . . .
H57 H 0.605340 0.837029 0.560798 0.030 Uiso 1 1 calc R U . . .
C58 C 0.7929(3) 0.6561(3) 0.53782(11) 0.0360(5) Uani 1 1 d . . . . .
H58 H 0.874741 0.675195 0.535692 0.043 Uiso 1 1 calc R U . . .
C59 C 0.8006(3) 0.5328(3) 0.52747(11) 0.0390(6) Uani 1 1 d . . . . .
H59 H 0.888573 0.455241 0.516978 0.047 Uiso 1 1 calc R U . . .
C60 C 0.6552(2) 0.5435(2) 0.53529(10) 0.0283(4) Uani 1 1 d . . . . .
H60 H 0.628828 0.474896 0.531257 0.034 Uiso 1 1 calc R U . . .
C61 C 0.3070(2) 0.79992(18) 0.48473(9) 0.0189(4) Uani 1 1 d . . . . .
C62 C 0.4108(2) 0.7965(2) 0.43300(9) 0.0259(4) Uani 1 1 d . . . . .
H62 H 0.511567 0.763879 0.437402 0.031 Uiso 1 1 calc R U . . .
C63 C 0.3662(3) 0.8413(2) 0.37436(10) 0.0315(5) Uani 1 1 d . . . . .
H63 H 0.437024 0.838768 0.338835 0.038 Uiso 1 1 calc R U . . .
C64 C 0.2203(3) 0.8891(2) 0.36785(10) 0.0314(5) Uani 1 1 d . . . . .
H64 H 0.190670 0.919996 0.327902 0.038 Uiso 1 1 calc R U . . .
C65 C 0.1168(3) 0.8923(2) 0.41926(11) 0.0327(5) Uani 1 1 d . . . . .
H65 H 0.016154 0.925588 0.414554 0.039 Uiso 1 1 calc R U . . .
C66 C 0.1596(2) 0.8470(2) 0.47799(10) 0.0263(4) Uani 1 1 d . . . . .
H66 H 0.088521 0.848173 0.513248 0.032 Uiso 1 1 calc R U . . .
C67 C 0.2827(2) 0.88370(18) 0.60305(8) 0.0175(3) Uani 1 1 d . . . . .
C68 C 0.2961(2) 1.0014(2) 0.57515(9) 0.0229(4) Uani 1 1 d . . . . .
H68 H 0.344276 1.005625 0.533894 0.027 Uiso 1 1 calc R U . . .
C69 C 0.2386(3) 1.1128(2) 0.60810(10) 0.0269(4) Uani 1 1 d . . . . .
H69 H 0.248040 1.192680 0.589253 0.032 Uiso 1 1 calc R U . . .
C70 C 0.1678(2) 1.1071(2) 0.66813(10) 0.0262(4) Uani 1 1 d . . . . .
H70 H 0.130190 1.182634 0.690576 0.031 Uiso 1 1 calc R U . . .
C71 C 0.1516(2) 0.9915(2) 0.69559(9) 0.0266(4) Uani 1 1 d . . . . .
H71 H 0.101341 0.988458 0.736516 0.032 Uiso 1 1 calc R U . . .
C72 C 0.2090(2) 0.88006(19) 0.66313(9) 0.0215(4) Uani 1 1 d . . . . .
H72 H 0.197849 0.800948 0.682038 0.026 Uiso 1 1 calc R U . . .
C73 C 0.8534(3) 0.7481(2) 0.68735(12) 0.0356(5) Uani 1 1 d . . . . .
H73A H 0.941887 0.664386 0.694675 0.053 Uiso 1 1 calc R U . . .
H73B H 0.854727 0.820221 0.705551 0.053 Uiso 1 1 calc R U . . .
H73C H 0.851506 0.773409 0.642732 0.053 Uiso 1 1 calc R U . . .
C74 C 0.5882(3) 0.8530(2) 0.71620(12) 0.0390(6) Uani 1 1 d . . . . .
H74A H 0.566148 0.887735 0.673805 0.059 Uiso 1 1 calc R U . . .
H74B H 0.600724 0.919686 0.733963 0.059 Uiso 1 1 calc R U . . .
H74C H 0.506687 0.835593 0.741244 0.059 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
Au1 P1 2.2326(5) . ?
Au1 Cl1 2.2877(5) . ?
Fe1 C6 2.0195(18) . ?
Fe1 C4 2.024(2) . ?
Fe1 C10 2.0320(19) . ?
Fe1 C3 2.032(2) . ?
Fe1 C7 2.0445(19) . ?
Fe1 C5 2.0572(19) . ?
Fe1 C9 2.060(2) . ?
Fe1 C8 2.061(2) . ?
Fe1 C2 2.0660(19) . ?
Fe1 C1 2.1208(18) . ?
P1 C6 1.7823(19) . ?
P1 C17 1.8129(18) . ?
P1 C11 1.8225(19) . ?
N1 C1 1.387(3) . ?
N1 C23 1.453(3) . ?
N1 C24 1.457(3) . ?
C1 C5 1.428(3) . ?
C1 C2 1.431(3) . ?
C2 C3 1.424(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(3) . ?
C6 C10 1.437(3) . ?
C7 C8 1.426(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 C16 1.393(3) . ?
C12 C13 1.397(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.389(3) . ?
C17 C18 1.403(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Au2 P2 2.2305(5) . ?
Au2 Cl2 2.2865(5) . ?
Fe2 C56 2.0241(18) . ?
Fe2 C60 2.030(2) . ?
Fe2 C53 2.034(2) . ?
Fe2 C54 2.038(2) . ?
Fe2 C57 2.046(2) . ?
Fe2 C59 2.048(2) . ?
Fe2 C52 2.052(2) . ?
Fe2 C55 2.054(2) . ?
Fe2 C58 2.056(2) . ?
Fe2 C51 2.1102(19) . ?
P2 C56 1.782(2) . ?
P2 C67 1.8129(19) . ?
P2 C61 1.8213(19) . ?
N2 C51 1.392(3) . ?
N2 C73 1.449(3) . ?
N2 C74 1.456(3) . ?
C51 C52 1.425(3) . ?
C51 C55 1.428(3) . ?
C52 C53 1.419(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.419(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.428(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.436(3) . ?
C56 C60 1.437(3) . ?
C57 C58 1.422(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.411(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.421(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.388(3) . ?
C61 C66 1.393(3) . ?
C62 C63 1.398(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.376(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.394(3) . ?
C67 C68 1.398(3) . ?
C68 C69 1.397(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.384(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.391(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 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
P1 Au1 Cl1 178.128(18) . . ?
C6 Fe1 C4 116.20(9) . . ?
C6 Fe1 C10 41.54(8) . . ?
C4 Fe1 C10 107.31(9) . . ?
C6 Fe1 C3 149.27(9) . . ?
C4 Fe1 C3 40.91(9) . . ?
C10 Fe1 C3 115.77(9) . . ?
C6 Fe1 C7 41.32(8) . . ?
C4 Fe1 C7 150.11(9) . . ?
C10 Fe1 C7 69.32(9) . . ?
C3 Fe1 C7 168.05(9) . . ?
C6 Fe1 C5 108.29(8) . . ?
C4 Fe1 C5 40.76(8) . . ?
C10 Fe1 C5 129.92(9) . . ?
C3 Fe1 C5 68.38(8) . . ?
C7 Fe1 C5 117.57(8) . . ?
C6 Fe1 C9 68.68(8) . . ?
C4 Fe1 C9 129.54(10) . . ?
C10 Fe1 C9 40.57(9) . . ?
C3 Fe1 C9 108.15(9) . . ?
C7 Fe1 C9 68.08(9) . . ?
C5 Fe1 C9 168.45(10) . . ?
C6 Fe1 C8 68.80(8) . . ?
C4 Fe1 C8 167.66(9) . . ?
C10 Fe1 C8 68.34(10) . . ?
C3 Fe1 C8 129.39(9) . . ?
C7 Fe1 C8 40.64(8) . . ?
C5 Fe1 C8 150.65(9) . . ?
C9 Fe1 C8 39.89(10) . . ?
C6 Fe1 C2 168.67(8) . . ?
C4 Fe1 C2 68.50(9) . . ?
C10 Fe1 C2 149.00(8) . . ?
C3 Fe1 C2 40.65(9) . . ?
C7 Fe1 C2 129.86(8) . . ?
C5 Fe1 C2 67.94(8) . . ?
C9 Fe1 C2 117.17(8) . . ?
C8 Fe1 C2 108.87(9) . . ?
C6 Fe1 C1 130.54(8) . . ?
C4 Fe1 C1 67.67(8) . . ?
C10 Fe1 C1 168.87(8) . . ?
C3 Fe1 C1 67.52(8) . . ?
C7 Fe1 C1 109.71(8) . . ?
C5 Fe1 C1 39.94(8) . . ?
C9 Fe1 C1 150.19(9) . . ?
C8 Fe1 C1 118.64(9) . . ?
C2 Fe1 C1 39.94(8) . . ?
C6 P1 C17 106.46(9) . . ?
C6 P1 C11 103.99(9) . . ?
C17 P1 C11 106.00(8) . . ?
C6 P1 Au1 112.66(7) . . ?
C17 P1 Au1 113.09(6) . . ?
C11 P1 Au1 113.88(7) . . ?
C1 N1 C23 116.03(18) . . ?
C1 N1 C24 115.95(17) . . ?
C23 N1 C24 113.61(19) . . ?
N1 C1 C5 126.43(18) . . ?
N1 C1 C2 126.16(19) . . ?
C5 C1 C2 107.39(18) . . ?
N1 C1 Fe1 130.70(14) . . ?
C5 C1 Fe1 67.63(11) . . ?
C2 C1 Fe1 67.97(11) . . ?
C3 C2 C1 107.97(19) . . ?
C3 C2 Fe1 68.40(11) . . ?
C1 C2 Fe1 72.10(11) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.1 . . ?
C4 C3 C2 108.23(18) . . ?
C4 C3 Fe1 69.24(11) . . ?
C2 C3 Fe1 70.95(11) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.5 . . ?
C3 C4 C5 108.06(19) . . ?
C3 C4 Fe1 69.85(12) . . ?
C5 C4 Fe1 70.87(11) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 124.9 . . ?
C4 C5 C1 108.26(18) . . ?
C4 C5 Fe1 68.37(12) . . ?
C1 C5 Fe1 72.43(11) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 124.9 . . ?
C7 C6 C10 107.72(18) . . ?
C7 C6 P1 129.69(15) . . ?
C10 C6 P1 122.43(16) . . ?
C7 C6 Fe1 70.28(11) . . ?
C10 C6 Fe1 69.70(11) . . ?
P1 C6 Fe1 128.88(10) . . ?
C8 C7 C6 107.45(19) . . ?
C8 C7 Fe1 70.29(12) . . ?
C6 C7 Fe1 68.41(11) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe1 C7 H7 126.6 . . ?
C9 C8 C7 108.5(2) . . ?
C9 C8 Fe1 70.05(13) . . ?
C7 C8 Fe1 69.07(11) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.7 . . ?
C8 C9 C10 108.92(18) . . ?
C8 C9 Fe1 70.06(12) . . ?
C10 C9 Fe1 68.63(11) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
Fe1 C9 H9 127.4 . . ?
C9 C10 C6 107.4(2) . . ?
C9 C10 Fe1 70.79(12) . . ?
C6 C10 Fe1 68.77(11) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe1 C10 H10 125.7 . . ?
C12 C11 C16 119.41(18) . . ?
C12 C11 P1 121.87(15) . . ?
C16 C11 P1 118.67(16) . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C17 C18 119.35(17) . . ?
C22 C17 P1 119.77(14) . . ?
C18 C17 P1 120.82(14) . . ?
C19 C18 C17 120.30(18) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.76(19) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.19(18) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.19(19) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.17(18) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 Au2 Cl2 176.833(19) . . ?
C56 Fe2 C60 41.50(8) . . ?
C56 Fe2 C53 146.72(9) . . ?
C60 Fe2 C53 113.36(9) . . ?
C56 Fe2 C54 116.72(8) . . ?
C60 Fe2 C54 109.56(9) . . ?
C53 Fe2 C54 40.80(10) . . ?
C56 Fe2 C57 41.32(8) . . ?
C60 Fe2 C57 69.45(9) . . ?
C53 Fe2 C57 169.87(9) . . ?
C54 Fe2 C57 148.75(9) . . ?
C56 Fe2 C59 68.80(9) . . ?
C60 Fe2 C59 40.77(9) . . ?
C53 Fe2 C59 107.00(11) . . ?
C54 Fe2 C59 132.35(11) . . ?
C57 Fe2 C59 68.32(10) . . ?
C56 Fe2 C52 172.57(8) . . ?
C60 Fe2 C52 143.65(9) . . ?
C53 Fe2 C52 40.65(9) . . ?
C54 Fe2 C52 68.47(9) . . ?
C57 Fe2 C52 131.58(9) . . ?
C59 Fe2 C52 112.18(9) . . ?
C56 Fe2 C55 112.01(8) . . ?
C60 Fe2 C55 135.39(9) . . ?
C53 Fe2 C55 68.36(9) . . ?
C54 Fe2 C55 40.86(9) . . ?
C57 Fe2 C55 117.10(9) . . ?
C59 Fe2 C55 173.10(10) . . ?
C52 Fe2 C55 67.97(9) . . ?
C56 Fe2 C58 68.77(8) . . ?
C60 Fe2 C58 68.64(10) . . ?
C53 Fe2 C58 130.25(10) . . ?
C54 Fe2 C58 170.22(10) . . ?
C57 Fe2 C58 40.57(9) . . ?
C59 Fe2 C58 40.22(11) . . ?
C52 Fe2 C58 106.93(9) . . ?
C55 Fe2 C58 146.68(10) . . ?
C56 Fe2 C51 135.34(8) . . ?
C60 Fe2 C51 175.18(9) . . ?
C53 Fe2 C51 67.67(8) . . ?
C54 Fe2 C51 67.91(8) . . ?
C57 Fe2 C51 110.40(8) . . ?
C59 Fe2 C51 143.96(9) . . ?
C52 Fe2 C51 40.02(8) . . ?
C55 Fe2 C51 40.08(8) . . ?
C58 Fe2 C51 114.59(9) . . ?
C56 P2 C67 107.10(9) . . ?
C56 P2 C61 105.07(9) . . ?
C67 P2 C61 105.56(8) . . ?
C56 P2 Au2 110.99(7) . . ?
C67 P2 Au2 114.36(6) . . ?
C61 P2 Au2 113.13(6) . . ?
C51 N2 C73 116.12(18) . . ?
C51 N2 C74 115.66(18) . . ?
C73 N2 C74 113.03(19) . . ?
N2 C51 C52 126.07(19) . . ?
N2 C51 C55 126.78(19) . . ?
C52 C51 C55 107.10(18) . . ?
N2 C51 Fe2 131.38(15) . . ?
C52 C51 Fe2 67.80(11) . . ?
C55 C51 Fe2 67.83(11) . . ?
C53 C52 C51 108.48(19) . . ?
C53 C52 Fe2 68.99(12) . . ?
C51 C52 Fe2 72.18(11) . . ?
C53 C52 H52 125.8 . . ?
C51 C52 H52 125.8 . . ?
Fe2 C52 H52 124.6 . . ?
C54 C53 C52 108.31(19) . . ?
C54 C53 Fe2 69.75(12) . . ?
C52 C53 Fe2 70.36(12) . . ?
C54 C53 H53 125.8 . . ?
C52 C53 H53 125.8 . . ?
Fe2 C53 H53 125.6 . . ?
C53 C54 C55 107.51(19) . . ?
C53 C54 Fe2 69.46(13) . . ?
C55 C54 Fe2 70.17(12) . . ?
C53 C54 H54 126.2 . . ?
C55 C54 H54 126.2 . . ?
Fe2 C54 H54 125.7 . . ?
C51 C55 C54 108.49(19) . . ?
C51 C55 Fe2 72.09(12) . . ?
C54 C55 Fe2 68.98(13) . . ?
C51 C55 H55 125.8 . . ?
C54 C55 H55 125.8 . . ?
Fe2 C55 H55 124.8 . . ?
C57 C56 C60 107.87(18) . . ?
C57 C56 P2 129.58(16) . . ?
C60 C56 P2 122.51(15) . . ?
C57 C56 Fe2 70.15(11) . . ?
C60 C56 Fe2 69.49(11) . . ?
P2 C56 Fe2 127.35(10) . . ?
C58 C57 C56 107.5(2) . . ?
C58 C57 Fe2 70.09(13) . . ?
C56 C57 Fe2 68.53(11) . . ?
C58 C57 H57 126.3 . . ?
C56 C57 H57 126.3 . . ?
Fe2 C57 H57 126.7 . . ?
C59 C58 C57 108.5(2) . . ?
C59 C58 Fe2 69.60(14) . . ?
C57 C58 Fe2 69.35(12) . . ?
C59 C58 H58 125.8 . . ?
C57 C58 H58 125.8 . . ?
Fe2 C58 H58 126.9 . . ?
C58 C59 C60 108.9(2) . . ?
C58 C59 Fe2 70.19(13) . . ?
C60 C59 Fe2 68.96(13) . . ?
C58 C59 H59 125.5 . . ?
C60 C59 H59 125.5 . . ?
Fe2 C59 H59 126.9 . . ?
C59 C60 C56 107.3(2) . . ?
C59 C60 Fe2 70.27(13) . . ?
C56 C60 Fe2 69.01(11) . . ?
C59 C60 H60 126.4 . . ?
C56 C60 H60 126.4 . . ?
Fe2 C60 H60 125.9 . . ?
C62 C61 C66 119.99(18) . . ?
C62 C61 P2 121.29(15) . . ?
C66 C61 P2 118.67(15) . . ?
C61 C62 C63 119.6(2) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 120.3(2) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 120.2(2) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C66 120.2(2) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 119.7(2) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C72 C67 C68 119.41(17) . . ?
C72 C67 P2 120.07(14) . . ?
C68 C67 P2 120.52(15) . . ?
C69 C68 C67 119.81(19) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C70 C69 C68 120.22(19) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 120.18(19) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C72 119.9(2) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C67 120.43(18) . . ?
C71 C72 H72 119.8 . . ?
C67 C72 H72 119.8 . . ?
N2 C73 H73A 109.5 . . ?
N2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N2 C74 H74A 109.5 . . ?
N2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_dr21
_database_code_depnum_ccdc_archive 'CCDC 2517192'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Fe N O P'
_chemical_formula_sum            'C26 H26 Fe N O P'
_chemical_formula_weight         455.30

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   17.2028(9)
_cell_length_b                   9.3853(5)
_cell_length_c                   26.5932(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4293.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.41

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.795
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.92
_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 PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            38420
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4924
_reflns_number_gt                3926
_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 vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (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)+(0.0383P)²+4.6592P] 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         4924
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.38754(2) 0.27778(3) 0.63347(2) 0.01774(10) Uani 1 1 d . . . . .
P1 P 0.38463(3) 0.63388(6) 0.59893(2) 0.01683(13) Uani 1 1 d . . . . .
O1 O 0.69551(9) 0.2720(2) 0.69162(6) 0.0346(4) Uani 1 1 d . . . . .
N1 N 0.53318(10) 0.2416(2) 0.70886(7) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.45304(12) 0.2392(2) 0.69896(8) 0.0200(5) Uani 1 1 d . . . . .
C2 C 0.40069(13) 0.3560(3) 0.70492(8) 0.0252(5) Uani 1 1 d . . . . .
H2 H 0.414719 0.451213 0.712978 0.030 Uiso 1 1 calc R U . . .
C3 C 0.32371(14) 0.3049(3) 0.69669(9) 0.0341(7) Uani 1 1 d . . . . .
H3 H 0.277380 0.359511 0.699211 0.041 Uiso 1 1 calc R U . . .
C4 C 0.32828(14) 0.1585(3) 0.68409(10) 0.0363(7) Uani 1 1 d . . . . .
H4 H 0.285563 0.097873 0.676705 0.044 Uiso 1 1 calc R U . . .
C5 C 0.40815(14) 0.1180(3) 0.68442(9) 0.0277(5) Uani 1 1 d . . . . .
H5 H 0.428044 0.026351 0.676370 0.033 Uiso 1 1 calc R U . . .
C6 C 0.38971(12) 0.4453(2) 0.58439(8) 0.0168(4) Uani 1 1 d . . . . .
C7 C 0.32167(12) 0.3596(2) 0.57714(8) 0.0212(5) Uani 1 1 d . . . . .
H7 H 0.269427 0.391164 0.580283 0.025 Uiso 1 1 calc R U . . .
C8 C 0.34565(14) 0.2196(3) 0.56448(9) 0.0250(5) Uani 1 1 d . . . . .
H8 H 0.312271 0.141385 0.557503 0.030 Uiso 1 1 calc R U . . .
C9 C 0.42847(13) 0.2163(3) 0.56402(8) 0.0227(5) Uani 1 1 d . . . . .
H9 H 0.459908 0.135552 0.556966 0.027 Uiso 1 1 calc R U . . .
C10 C 0.45578(12) 0.3553(2) 0.57599(8) 0.0174(4) Uani 1 1 d . . . . .
H10 H 0.508702 0.383570 0.578062 0.021 Uiso 1 1 calc R U . . .
C11 C 0.36849(12) 0.7090(2) 0.53594(8) 0.0169(4) Uani 1 1 d . . . . .
C12 C 0.34175(13) 0.6296(3) 0.49517(8) 0.0211(5) Uani 1 1 d . . . . .
H12 H 0.334998 0.529591 0.498543 0.025 Uiso 1 1 calc R U . . .
C13 C 0.32484(13) 0.6954(3) 0.44950(9) 0.0253(5) Uani 1 1 d . . . . .
H13 H 0.306941 0.640237 0.421892 0.030 Uiso 1 1 calc R U . . .
C14 C 0.33404(13) 0.8406(3) 0.44435(9) 0.0266(5) Uani 1 1 d . . . . .
H14 H 0.321561 0.885614 0.413393 0.032 Uiso 1 1 calc R U . . .
C15 C 0.36141(15) 0.9205(3) 0.48422(9) 0.0280(5) Uani 1 1 d . . . . .
H15 H 0.368861 1.020259 0.480436 0.034 Uiso 1 1 calc R U . . .
C16 C 0.37803(13) 0.8552(3) 0.52979(9) 0.0245(5) Uani 1 1 d . . . . .
H16 H 0.396177 0.911086 0.557166 0.029 Uiso 1 1 calc R U . . .
C17 C 0.48728(12) 0.6784(2) 0.60812(8) 0.0155(4) Uani 1 1 d . . . . .
C18 C 0.54153(12) 0.6767(2) 0.56897(8) 0.0185(4) Uani 1 1 d . . . . .
H18 H 0.525055 0.653931 0.535828 0.022 Uiso 1 1 calc R U . . .
C19 C 0.61902(13) 0.7077(2) 0.57796(8) 0.0203(5) Uani 1 1 d . . . . .
H19 H 0.655213 0.706720 0.550984 0.024 Uiso 1 1 calc R U . . .
C20 C 0.64389(13) 0.7401(2) 0.62614(8) 0.0223(5) Uani 1 1 d . . . . .
H20 H 0.697134 0.760313 0.632366 0.027 Uiso 1 1 calc R U . . .
C21 C 0.59064(14) 0.7428(2) 0.66524(9) 0.0234(5) Uani 1 1 d . . . . .
H21 H 0.607558 0.765111 0.698321 0.028 Uiso 1 1 calc R U . . .
C22 C 0.51294(13) 0.7133(2) 0.65644(8) 0.0214(5) Uani 1 1 d . . . . .
H22 H 0.476831 0.716726 0.683443 0.026 Uiso 1 1 calc R U . . .
C23 C 0.57760(13) 0.1305(3) 0.68310(9) 0.0271(5) Uani 1 1 d . . . . .
H23A H 0.574625 0.144992 0.646278 0.032 Uiso 1 1 calc R U . . .
H23B H 0.555370 0.035835 0.691002 0.032 Uiso 1 1 calc R U . . .
C24 C 0.66165(14) 0.1365(3) 0.70007(10) 0.0338(6) Uani 1 1 d . . . . .
H24A H 0.664417 0.113788 0.736376 0.041 Uiso 1 1 calc R U . . .
H24B H 0.691860 0.063382 0.681686 0.041 Uiso 1 1 calc R U . . .
C25 C 0.65323(14) 0.3769(3) 0.71892(10) 0.0352(6) Uani 1 1 d . . . . .
H25A H 0.677381 0.471430 0.713566 0.042 Uiso 1 1 calc R U . . .
H25B H 0.655703 0.354904 0.755294 0.042 Uiso 1 1 calc R U . . .
C26 C 0.56909(14) 0.3817(3) 0.70232(9) 0.0266(5) Uani 1 1 d . . . . .
H26A H 0.540563 0.453367 0.722472 0.032 Uiso 1 1 calc R U . . .
H26B H 0.566206 0.410302 0.666527 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
Fe1 C3 2.024(2) . ?
Fe1 C4 2.026(2) . ?
Fe1 C7 2.029(2) . ?
Fe1 C6 2.044(2) . ?
Fe1 C8 2.045(2) . ?
Fe1 C2 2.050(2) . ?
Fe1 C5 2.052(2) . ?
Fe1 C9 2.059(2) . ?
Fe1 C10 2.060(2) . ?
Fe1 C1 2.106(2) . ?
P1 C6 1.814(2) . ?
P1 C17 1.831(2) . ?
P1 C11 1.839(2) . ?
O1 C24 1.416(3) . ?
O1 C25 1.423(3) . ?
N1 C1 1.404(3) . ?
N1 C23 1.463(3) . ?
N1 C26 1.464(3) . ?
C1 C2 1.427(3) . ?
C1 C5 1.428(3) . ?
C2 C3 1.426(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.433(3) . ?
C6 C10 1.434(3) . ?
C7 C8 1.418(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.391(3) . ?
C11 C12 1.394(3) . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.398(3) . ?
C17 C18 1.398(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.516(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.514(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
C3 Fe1 C4 40.93(12) . . ?
C3 Fe1 C7 105.22(10) . . ?
C4 Fe1 C7 114.74(9) . . ?
C3 Fe1 C6 116.34(10) . . ?
C4 Fe1 C6 149.16(10) . . ?
C7 Fe1 C6 41.21(8) . . ?
C3 Fe1 C8 125.97(10) . . ?
C4 Fe1 C8 105.73(11) . . ?
C7 Fe1 C8 40.73(10) . . ?
C6 Fe1 C8 68.85(9) . . ?
C3 Fe1 C2 40.96(10) . . ?
C4 Fe1 C2 68.74(11) . . ?
C7 Fe1 C2 127.63(10) . . ?
C6 Fe1 C2 108.33(10) . . ?
C8 Fe1 C2 165.04(9) . . ?
C3 Fe1 C5 68.72(10) . . ?
C4 Fe1 C5 40.92(9) . . ?
C7 Fe1 C5 149.36(9) . . ?
C6 Fe1 C5 168.75(9) . . ?
C8 Fe1 C5 117.25(10) . . ?
C2 Fe1 C5 68.32(11) . . ?
C3 Fe1 C9 164.96(10) . . ?
C4 Fe1 C9 127.83(11) . . ?
C7 Fe1 C9 68.58(9) . . ?
C6 Fe1 C9 68.68(9) . . ?
C8 Fe1 C9 40.63(9) . . ?
C2 Fe1 C9 153.41(9) . . ?
C5 Fe1 C9 109.18(10) . . ?
C3 Fe1 C10 151.78(11) . . ?
C4 Fe1 C10 167.13(11) . . ?
C7 Fe1 C10 68.71(8) . . ?
C6 Fe1 C10 40.90(8) . . ?
C8 Fe1 C10 68.26(9) . . ?
C2 Fe1 C10 119.91(9) . . ?
C5 Fe1 C10 130.51(9) . . ?
C9 Fe1 C10 40.40(9) . . ?
C3 Fe1 C1 67.97(9) . . ?
C4 Fe1 C1 67.95(9) . . ?
C7 Fe1 C1 167.03(9) . . ?
C6 Fe1 C1 130.60(9) . . ?
C8 Fe1 C1 152.19(10) . . ?
C2 Fe1 C1 40.15(9) . . ?
C5 Fe1 C1 40.16(9) . . ?
C9 Fe1 C1 120.72(9) . . ?
C10 Fe1 C1 111.69(8) . . ?
C6 P1 C17 101.81(10) . . ?
C6 P1 C11 100.79(10) . . ?
C17 P1 C11 100.35(9) . . ?
C24 O1 C25 109.27(19) . . ?
C1 N1 C23 114.44(19) . . ?
C1 N1 C26 113.99(18) . . ?
C23 N1 C26 111.36(18) . . ?
N1 C1 C2 125.9(2) . . ?
N1 C1 C5 126.5(2) . . ?
C2 C1 C5 107.5(2) . . ?
N1 C1 Fe1 132.68(15) . . ?
C2 C1 Fe1 67.81(12) . . ?
C5 C1 Fe1 67.90(13) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 Fe1 68.56(14) . . ?
C1 C2 Fe1 72.03(13) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.0 . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 Fe1 69.60(14) . . ?
C2 C3 Fe1 70.48(13) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.6 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Fe1 69.47(14) . . ?
C5 C4 Fe1 70.52(13) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.7 . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 Fe1 68.56(13) . . ?
C1 C5 Fe1 71.94(13) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 125.1 . . ?
C7 C6 C10 107.19(19) . . ?
C7 C6 P1 122.48(16) . . ?
C10 C6 P1 130.28(16) . . ?
C7 C6 Fe1 68.85(12) . . ?
C10 C6 Fe1 70.16(12) . . ?
P1 C6 Fe1 127.85(11) . . ?
C8 C7 C6 108.33(19) . . ?
C8 C7 Fe1 70.25(13) . . ?
C6 C7 Fe1 69.94(12) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 125.6 . . ?
C7 C8 C9 108.2(2) . . ?
C7 C8 Fe1 69.02(13) . . ?
C9 C8 Fe1 70.19(13) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.5 . . ?
C10 C9 C8 108.0(2) . . ?
C10 C9 Fe1 69.84(12) . . ?
C8 C9 Fe1 69.18(13) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 126.5 . . ?
C9 C10 C6 108.26(18) . . ?
C9 C10 Fe1 69.76(12) . . ?
C6 C10 Fe1 68.95(11) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 127.0 . . ?
C16 C11 C12 118.3(2) . . ?
C16 C11 P1 117.87(17) . . ?
C12 C11 P1 123.61(17) . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C17 C18 118.47(19) . . ?
C22 C17 P1 118.73(16) . . ?
C18 C17 P1 122.79(16) . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
N1 C23 C24 109.4(2) . . ?
N1 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
N1 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
O1 C24 C23 112.2(2) . . ?
O1 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
O1 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O1 C25 C26 111.1(2) . . ?
O1 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O1 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C26 C25 110.0(2) . . ?
N1 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
N1 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_dr301
_database_code_depnum_ccdc_archive 'CCDC 2517197'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Fe N P S'
_chemical_formula_sum            'C26 H26 Fe N P S'
_chemical_formula_weight         471.36

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'
P P 0.2955 0.4335 '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      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                   9.9729(4)
_cell_length_b                   15.2520(7)
_cell_length_c                   14.9371(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.388(3)
_cell_angle_gamma                90
_cell_volume                     2168.21(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4919
_cell_measurement_theta_min      4.25
_cell_measurement_theta_max      72.05

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    7.265
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            23509
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.245
_diffrn_reflns_theta_max         72.205
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4279
_reflns_number_gt                3344
_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 Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 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)+(0.0326P)²+1.8950P] 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         4279
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.64922(5) 0.75975(3) 0.48091(3) 0.01346(12) Uani 1 1 d . . . . .
P1 P 0.55018(7) 0.90013(4) 0.63090(5) 0.01465(16) Uani 1 1 d . . . . .
S1 S 0.57654(8) 0.41626(5) 0.27538(6) 0.02531(19) Uani 1 1 d . . . . .
N1 N 0.5884(2) 0.62160(15) 0.31118(16) 0.0171(5) Uani 1 1 d . . . . .
C1 C 0.6023(3) 0.70881(18) 0.34478(19) 0.0167(6) Uani 1 1 d . . . . .
C2 C 0.4913(3) 0.76274(19) 0.3557(2) 0.0193(6) Uani 1 1 d . . . . .
H2 H 0.397100 0.744649 0.346960 0.023 Uiso 1 1 calc R U . . .
C3 C 0.5460(3) 0.84818(19) 0.3821(2) 0.0212(7) Uani 1 1 d . . . . .
H3 H 0.494294 0.897326 0.392784 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6915(3) 0.84721(19) 0.3895(2) 0.0228(7) Uani 1 1 d . . . . .
H4 H 0.754313 0.895480 0.405999 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7261(3) 0.76074(18) 0.3678(2) 0.0186(6) Uani 1 1 d . . . . .
H5 H 0.816868 0.741107 0.368593 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6249(3) 0.79735(17) 0.60695(19) 0.0151(6) Uani 1 1 d . . . . .
C7 C 0.7704(3) 0.78924(19) 0.61445(19) 0.0176(6) Uani 1 1 d . . . . .
H7 H 0.838414 0.834707 0.631617 0.021 Uiso 1 1 calc R U . . .
C8 C 0.7964(3) 0.70159(19) 0.5919(2) 0.0199(6) Uani 1 1 d . . . . .
H8 H 0.884529 0.678372 0.591378 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6675(3) 0.65474(19) 0.5702(2) 0.0200(6) Uani 1 1 d . . . . .
H9 H 0.654647 0.594650 0.553059 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5605(3) 0.71362(18) 0.57867(19) 0.0173(6) Uani 1 1 d . . . . .
H10 H 0.464037 0.699805 0.567560 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5862(3) 0.89211(18) 0.75918(19) 0.0149(6) Uani 1 1 d . . . . .
C12 C 0.5792(3) 0.96930(18) 0.8089(2) 0.0190(6) Uani 1 1 d . . . . .
H12 H 0.556369 1.023250 0.776090 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6053(3) 0.9675(2) 0.9054(2) 0.0245(7) Uani 1 1 d . . . . .
H13 H 0.597049 1.019749 0.938051 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6436(3) 0.8895(2) 0.9546(2) 0.0269(7) Uani 1 1 d . . . . .
H14 H 0.663323 0.888446 1.020840 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6528(3) 0.8134(2) 0.9063(2) 0.0234(7) Uani 1 1 d . . . . .
H15 H 0.679380 0.760012 0.939631 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6236(3) 0.81453(18) 0.8094(2) 0.0182(6) Uani 1 1 d . . . . .
H16 H 0.629121 0.761685 0.777034 0.022 Uiso 1 1 calc R U . . .
C17 C 0.3606(3) 0.87710(18) 0.59347(19) 0.0157(6) Uani 1 1 d . . . . .
C18 C 0.2734(3) 0.92616(19) 0.5199(2) 0.0198(6) Uani 1 1 d . . . . .
H18 H 0.313703 0.967768 0.488122 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1295(3) 0.9149(2) 0.4927(2) 0.0246(7) Uani 1 1 d . . . . .
H19 H 0.071606 0.947923 0.441832 0.030 Uiso 1 1 calc R U . . .
C20 C 0.0694(3) 0.8556(2) 0.5392(2) 0.0250(7) Uani 1 1 d . . . . .
H20 H -0.029752 0.848837 0.521153 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1539(3) 0.8059(2) 0.6125(2) 0.0212(7) Uani 1 1 d . . . . .
H21 H 0.112571 0.764837 0.644177 0.025 Uiso 1 1 calc R U . . .
C22 C 0.2982(3) 0.81627(18) 0.6392(2) 0.0173(6) Uani 1 1 d . . . . .
H22 H 0.355735 0.781845 0.688947 0.021 Uiso 1 1 calc R U . . .
C23 C 0.4749(3) 0.57045(19) 0.3291(2) 0.0217(7) Uani 1 1 d . . . . .
H23A H 0.391860 0.608655 0.321210 0.026 Uiso 1 1 calc R U . . .
H23B H 0.505333 0.549381 0.394806 0.026 Uiso 1 1 calc R U . . .
C24 C 0.4337(3) 0.49241(19) 0.2635(2) 0.0239(7) Uani 1 1 d . . . . .
H24A H 0.400960 0.513776 0.197951 0.029 Uiso 1 1 calc R U . . .
H24B H 0.354367 0.461339 0.276539 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7025(3) 0.49545(19) 0.2612(2) 0.0224(7) Uani 1 1 d . . . . .
H25A H 0.794577 0.466226 0.271676 0.027 Uiso 1 1 calc R U . . .
H25B H 0.672156 0.517597 0.195903 0.027 Uiso 1 1 calc R U . . .
C26 C 0.7199(3) 0.57245(19) 0.3282(2) 0.0198(6) Uani 1 1 d . . . . .
H26A H 0.749673 0.550647 0.393590 0.024 Uiso 1 1 calc R U . . .
H26B H 0.794224 0.611914 0.320124 0.024 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 2.037(3) . ?
Fe1 C4 2.041(3) . ?
Fe1 C10 2.045(3) . ?
Fe1 C7 2.050(3) . ?
Fe1 C6 2.051(3) . ?
Fe1 C5 2.054(3) . ?
Fe1 C2 2.054(3) . ?
Fe1 C9 2.057(3) . ?
Fe1 C8 2.058(3) . ?
Fe1 C1 2.095(3) . ?
P1 C6 1.816(3) . ?
P1 C17 1.839(3) . ?
P1 C11 1.845(3) . ?
S1 C25 1.800(3) . ?
S1 C24 1.805(3) . ?
N1 C1 1.414(4) . ?
N1 C23 1.464(4) . ?
N1 C26 1.465(4) . ?
C1 C5 1.420(4) . ?
C1 C2 1.427(4) . ?
C2 C3 1.422(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.428(4) . ?
C6 C10 1.435(4) . ?
C7 C8 1.421(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.391(4) . ?
C11 C12 1.405(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.397(4) . ?
C17 C22 1.402(4) . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.518(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.519(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
C3 Fe1 C4 40.82(13) . . ?
C3 Fe1 C10 120.83(12) . . ?
C4 Fe1 C10 157.29(12) . . ?
C3 Fe1 C7 125.69(12) . . ?
C4 Fe1 C7 109.14(12) . . ?
C10 Fe1 C7 68.64(12) . . ?
C3 Fe1 C6 107.90(12) . . ?
C4 Fe1 C6 122.42(11) . . ?
C10 Fe1 C6 41.02(11) . . ?
C7 Fe1 C6 40.75(11) . . ?
C3 Fe1 C5 68.35(12) . . ?
C4 Fe1 C5 40.73(11) . . ?
C10 Fe1 C5 159.65(11) . . ?
C7 Fe1 C5 122.85(12) . . ?
C6 Fe1 C5 158.29(11) . . ?
C3 Fe1 C2 40.67(12) . . ?
C4 Fe1 C2 68.41(12) . . ?
C10 Fe1 C2 106.27(12) . . ?
C7 Fe1 C2 161.78(11) . . ?
C6 Fe1 C2 124.10(12) . . ?
C5 Fe1 C2 67.92(12) . . ?
C3 Fe1 C9 155.91(13) . . ?
C4 Fe1 C9 161.20(12) . . ?
C10 Fe1 C9 40.76(11) . . ?
C7 Fe1 C9 68.14(12) . . ?
C6 Fe1 C9 68.55(11) . . ?
C5 Fe1 C9 123.83(12) . . ?
C2 Fe1 C9 120.18(12) . . ?
C3 Fe1 C8 162.46(12) . . ?
C4 Fe1 C8 125.48(13) . . ?
C10 Fe1 C8 68.47(12) . . ?
C7 Fe1 C8 40.48(11) . . ?
C6 Fe1 C8 68.45(11) . . ?
C5 Fe1 C8 108.31(12) . . ?
C2 Fe1 C8 155.67(12) . . ?
C9 Fe1 C8 40.40(12) . . ?
C3 Fe1 C1 67.92(11) . . ?
C4 Fe1 C1 67.91(11) . . ?
C10 Fe1 C1 123.15(11) . . ?
C7 Fe1 C1 157.17(11) . . ?
C6 Fe1 C1 160.30(11) . . ?
C5 Fe1 C1 40.01(11) . . ?
C2 Fe1 C1 40.23(11) . . ?
C9 Fe1 C1 106.95(11) . . ?
C8 Fe1 C1 121.38(11) . . ?
C6 P1 C17 102.73(13) . . ?
C6 P1 C11 100.56(13) . . ?
C17 P1 C11 99.59(12) . . ?
C25 S1 C24 96.60(14) . . ?
C1 N1 C23 115.8(2) . . ?
C1 N1 C26 115.6(2) . . ?
C23 N1 C26 113.4(2) . . ?
N1 C1 C5 126.7(3) . . ?
N1 C1 C2 125.8(3) . . ?
C5 C1 C2 107.4(2) . . ?
N1 C1 Fe1 131.54(19) . . ?
C5 C1 Fe1 68.43(15) . . ?
C2 C1 Fe1 68.33(16) . . ?
C3 C2 C1 108.3(3) . . ?
C3 C2 Fe1 69.04(16) . . ?
C1 C2 Fe1 71.43(16) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.2 . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 Fe1 70.28(16) . . ?
C4 C3 Fe1 69.72(17) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 125.6 . . ?
C3 C4 C5 107.6(3) . . ?
C3 C4 Fe1 69.46(16) . . ?
C5 C4 Fe1 70.11(16) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
Fe1 C4 H4 125.8 . . ?
C1 C5 C4 108.6(3) . . ?
C1 C5 Fe1 71.56(15) . . ?
C4 C5 Fe1 69.16(16) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Fe1 C5 H5 125.2 . . ?
C7 C6 C10 107.5(2) . . ?
C7 C6 P1 121.8(2) . . ?
C10 C6 P1 130.7(2) . . ?
C7 C6 Fe1 69.58(15) . . ?
C10 C6 Fe1 69.27(15) . . ?
P1 C6 Fe1 126.17(14) . . ?
C8 C7 C6 108.4(3) . . ?
C8 C7 Fe1 70.06(16) . . ?
C6 C7 Fe1 69.67(16) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 126.1 . . ?
C9 C8 C7 108.1(3) . . ?
C9 C8 Fe1 69.78(17) . . ?
C7 C8 Fe1 69.46(16) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.4 . . ?
C8 C9 C10 108.2(2) . . ?
C8 C9 Fe1 69.82(16) . . ?
C10 C9 Fe1 69.16(15) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.7 . . ?
C9 C10 C6 107.8(2) . . ?
C9 C10 Fe1 70.08(15) . . ?
C6 C10 Fe1 69.71(15) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 125.7 . . ?
C16 C11 C12 118.4(3) . . ?
C16 C11 P1 123.7(2) . . ?
C12 C11 P1 117.9(2) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C18 C17 C22 118.4(3) . . ?
C18 C17 P1 118.6(2) . . ?
C22 C17 P1 122.9(2) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
N1 C23 C24 112.0(2) . . ?
N1 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N1 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 S1 112.8(2) . . ?
C23 C24 H24A 109.0 . . ?
S1 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
S1 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 S1 112.8(2) . . ?
C26 C25 H25A 109.0 . . ?
S1 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
S1 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N1 C26 C25 111.2(2) . . ?
N1 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N1 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_dr19a
_database_code_depnum_ccdc_archive 'CCDC 2517193'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Fe N O P S'
_chemical_formula_sum            'C26 H26 Fe N O P S'
_chemical_formula_weight         487.36

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   18.0566(8)
_cell_length_b                   9.2923(5)
_cell_length_c                   26.4855(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4443.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9538
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.91
_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 PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            45693
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         27.537
_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             5109
_reflns_number_gt                4433
_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 vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (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)+(0.0231P)²+6.6234P] 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         5109
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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 0.39611(2) 0.70047(3) 0.64112(2) 0.01325(8) Uani 1 1 d . . . . .
O1 O 0.69702(8) 0.7172(2) 0.68139(6) 0.0294(4) Uani 1 1 d . . . . .
P1 P 0.40077(3) 0.34601(6) 0.60052(2) 0.01172(11) Uani 1 1 d . . . . .
S1 S 0.34099(3) 0.27006(6) 0.65570(2) 0.01924(12) Uani 1 1 d . . . . .
N1 N 0.54452(9) 0.7378(2) 0.70712(6) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.46736(11) 0.7385(2) 0.70282(7) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.42187(12) 0.8612(3) 0.69175(8) 0.0201(5) Uani 1 1 d . . . . .
H2 H 0.439039 0.954585 0.683083 0.024 Uiso 1 1 calc R U . . .
C3 C 0.34632(12) 0.8181(3) 0.69608(8) 0.0228(5) Uani 1 1 d . . . . .
H3 H 0.304428 0.878665 0.691759 0.027 Uiso 1 1 calc R U . . .
C4 C 0.34445(12) 0.6697(3) 0.70788(8) 0.0218(5) Uani 1 1 d . . . . .
H4 H 0.301109 0.613480 0.712799 0.026 Uiso 1 1 calc R U . . .
C5 C 0.41884(11) 0.6191(2) 0.71112(7) 0.0168(4) Uani 1 1 d . . . . .
H5 H 0.433630 0.522825 0.717671 0.020 Uiso 1 1 calc R U . . .
C6 C 0.39530(11) 0.5360(2) 0.59075(7) 0.0130(4) Uani 1 1 d . . . . .
C7 C 0.45352(12) 0.6351(2) 0.57833(7) 0.0155(4) Uani 1 1 d . . . . .
H7 H 0.504827 0.613172 0.576293 0.019 Uiso 1 1 calc R U . . .
C8 C 0.42054(13) 0.7721(2) 0.56962(8) 0.0205(5) Uani 1 1 d . . . . .
H8 H 0.446090 0.858038 0.561021 0.025 Uiso 1 1 calc R U . . .
C9 C 0.34257(12) 0.7578(2) 0.57606(8) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.307230 0.832692 0.572151 0.024 Uiso 1 1 calc R U . . .
C10 C 0.32643(12) 0.6137(2) 0.58921(8) 0.0164(4) Uani 1 1 d . . . . .
H10 H 0.278685 0.575104 0.595841 0.020 Uiso 1 1 calc R U . . .
C11 C 0.37292(11) 0.2716(2) 0.53988(7) 0.0135(4) Uani 1 1 d . . . . .
C12 C 0.36081(12) 0.3570(2) 0.49773(8) 0.0192(4) Uani 1 1 d . . . . .
H12 H 0.368353 0.457979 0.499712 0.023 Uiso 1 1 calc R U . . .
C13 C 0.33768(13) 0.2953(3) 0.45260(8) 0.0228(5) Uani 1 1 d . . . . .
H13 H 0.329045 0.354020 0.423845 0.027 Uiso 1 1 calc R U . . .
C14 C 0.32729(13) 0.1482(3) 0.44972(8) 0.0241(5) Uani 1 1 d . . . . .
H14 H 0.312489 0.105750 0.418689 0.029 Uiso 1 1 calc R U . . .
C15 C 0.33825(16) 0.0627(3) 0.49152(9) 0.0313(6) Uani 1 1 d . . . . .
H15 H 0.329995 -0.038056 0.489476 0.038 Uiso 1 1 calc R U . . .
C16 C 0.36134(14) 0.1239(3) 0.53659(9) 0.0246(5) Uani 1 1 d . . . . .
H16 H 0.369277 0.064760 0.565334 0.029 Uiso 1 1 calc R U . . .
C17 C 0.49854(11) 0.3049(2) 0.60640(7) 0.0130(4) Uani 1 1 d . . . . .
C18 C 0.54553(12) 0.3169(2) 0.56478(7) 0.0154(4) Uani 1 1 d . . . . .
H18 H 0.525917 0.342880 0.532764 0.018 Uiso 1 1 calc R U . . .
C19 C 0.62075(12) 0.2911(2) 0.57003(8) 0.0180(4) Uani 1 1 d . . . . .
H19 H 0.652636 0.299628 0.541663 0.022 Uiso 1 1 calc R U . . .
C20 C 0.64958(12) 0.2525(2) 0.61689(8) 0.0183(4) Uani 1 1 d . . . . .
H20 H 0.701165 0.235298 0.620518 0.022 Uiso 1 1 calc R U . . .
C21 C 0.60307(12) 0.2393(2) 0.65815(8) 0.0192(4) Uani 1 1 d . . . . .
H21 H 0.622805 0.212590 0.690052 0.023 Uiso 1 1 calc R U . . .
C22 C 0.52735(12) 0.2650(2) 0.65309(8) 0.0163(4) Uani 1 1 d . . . . .
H22 H 0.495502 0.255359 0.681440 0.020 Uiso 1 1 calc R U . . .
C23 C 0.57970(12) 0.5987(2) 0.69711(8) 0.0191(5) Uani 1 1 d . . . . .
H23A H 0.572956 0.572704 0.661147 0.023 Uiso 1 1 calc R U . . .
H23B H 0.555965 0.523267 0.717976 0.023 Uiso 1 1 calc R U . . .
C24 C 0.66140(12) 0.6061(3) 0.70925(9) 0.0251(5) Uani 1 1 d . . . . .
H24A H 0.667899 0.624026 0.745828 0.030 Uiso 1 1 calc R U . . .
H24B H 0.684851 0.512541 0.701173 0.030 Uiso 1 1 calc R U . . .
C25 C 0.66423(13) 0.8520(3) 0.69385(9) 0.0268(5) Uani 1 1 d . . . . .
H25A H 0.690011 0.929760 0.675309 0.032 Uiso 1 1 calc R U . . .
H25B H 0.670267 0.870217 0.730446 0.032 Uiso 1 1 calc R U . . .
C26 C 0.58243(12) 0.8544(3) 0.68055(8) 0.0213(5) Uani 1 1 d . . . . .
H26A H 0.560631 0.948008 0.690380 0.026 Uiso 1 1 calc R U . . .
H26B H 0.576165 0.842384 0.643653 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C4 2.019(2) . ?
Fe1 C6 2.0285(19) . ?
Fe1 C3 2.030(2) . ?
Fe1 C10 2.031(2) . ?
Fe1 C5 2.044(2) . ?
Fe1 C9 2.046(2) . ?
Fe1 C7 2.052(2) . ?
Fe1 C8 2.055(2) . ?
Fe1 C2 2.060(2) . ?
Fe1 C1 2.1095(19) . ?
O1 C24 1.423(3) . ?
O1 C25 1.424(3) . ?
P1 C6 1.787(2) . ?
P1 C17 1.813(2) . ?
P1 C11 1.819(2) . ?
P1 S1 1.9492(7) . ?
N1 C1 1.398(3) . ?
N1 C26 1.462(3) . ?
N1 C23 1.465(3) . ?
C1 C5 1.430(3) . ?
C1 C2 1.435(3) . ?
C2 C3 1.426(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.435(3) . ?
C6 C10 1.438(3) . ?
C7 C8 1.424(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 C16 1.391(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.392(3) . ?
C17 C18 1.396(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.511(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
C4 Fe1 C6 117.77(9) . . ?
C4 Fe1 C3 40.87(10) . . ?
C6 Fe1 C3 150.91(9) . . ?
C4 Fe1 C10 104.50(9) . . ?
C6 Fe1 C10 41.51(8) . . ?
C3 Fe1 C10 115.14(9) . . ?
C4 Fe1 C5 41.08(9) . . ?
C6 Fe1 C5 108.64(8) . . ?
C3 Fe1 C5 68.75(9) . . ?
C10 Fe1 C5 126.29(9) . . ?
C4 Fe1 C9 123.77(9) . . ?
C6 Fe1 C9 68.82(8) . . ?
C3 Fe1 C9 104.75(9) . . ?
C10 Fe1 C9 40.58(9) . . ?
C5 Fe1 C9 162.75(9) . . ?
C4 Fe1 C7 154.31(9) . . ?
C6 Fe1 C7 41.19(8) . . ?
C3 Fe1 C7 164.66(10) . . ?
C10 Fe1 C7 69.31(8) . . ?
C5 Fe1 C7 121.62(9) . . ?
C9 Fe1 C7 68.48(9) . . ?
C4 Fe1 C8 162.13(9) . . ?
C6 Fe1 C8 68.86(8) . . ?
C3 Fe1 C8 125.55(10) . . ?
C10 Fe1 C8 68.76(9) . . ?
C5 Fe1 C8 155.85(9) . . ?
C9 Fe1 C8 40.64(9) . . ?
C7 Fe1 C8 40.59(8) . . ?
C4 Fe1 C2 68.71(9) . . ?
C6 Fe1 C2 167.34(8) . . ?
C3 Fe1 C2 40.81(9) . . ?
C10 Fe1 C2 150.28(9) . . ?
C5 Fe1 C2 68.42(9) . . ?
C9 Fe1 C2 117.79(9) . . ?
C7 Fe1 C2 128.92(9) . . ?
C8 Fe1 C2 108.46(9) . . ?
C4 Fe1 C1 68.12(8) . . ?
C6 Fe1 C1 129.79(8) . . ?
C3 Fe1 C1 67.95(8) . . ?
C10 Fe1 C1 165.66(9) . . ?
C5 Fe1 C1 40.25(8) . . ?
C9 Fe1 C1 153.74(9) . . ?
C7 Fe1 C1 111.67(8) . . ?
C8 Fe1 C1 121.91(9) . . ?
C2 Fe1 C1 40.25(8) . . ?
C24 O1 C25 109.28(17) . . ?
C6 P1 C17 105.92(10) . . ?
C6 P1 C11 103.44(9) . . ?
C17 P1 C11 105.37(9) . . ?
C6 P1 S1 115.82(7) . . ?
C17 P1 S1 113.49(7) . . ?
C11 P1 S1 111.80(7) . . ?
C1 N1 C26 115.10(18) . . ?
C1 N1 C23 114.93(17) . . ?
C26 N1 C23 111.33(17) . . ?
N1 C1 C5 126.5(2) . . ?
N1 C1 C2 126.2(2) . . ?
C5 C1 C2 107.25(18) . . ?
N1 C1 Fe1 132.09(14) . . ?
C5 C1 Fe1 67.40(11) . . ?
C2 C1 Fe1 68.03(11) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 Fe1 68.45(12) . . ?
C1 C2 Fe1 71.73(12) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.4 . . ?
C4 C3 C2 108.3(2) . . ?
C4 C3 Fe1 69.17(12) . . ?
C2 C3 Fe1 70.74(12) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 108.2(2) . . ?
C3 C4 Fe1 69.96(13) . . ?
C5 C4 Fe1 70.38(12) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.3 . . ?
C4 C5 C1 108.2(2) . . ?
C4 C5 Fe1 68.54(12) . . ?
C1 C5 Fe1 72.35(12) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 124.8 . . ?
C7 C6 C10 107.77(18) . . ?
C7 C6 P1 128.76(16) . . ?
C10 C6 P1 123.19(16) . . ?
C7 C6 Fe1 70.28(11) . . ?
C10 C6 Fe1 69.33(11) . . ?
P1 C6 Fe1 130.44(11) . . ?
C8 C7 C6 107.69(19) . . ?
C8 C7 Fe1 69.84(12) . . ?
C6 C7 Fe1 68.54(11) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 127.0 . . ?
C9 C8 C7 108.1(2) . . ?
C9 C8 Fe1 69.35(12) . . ?
C7 C8 Fe1 69.58(12) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.7 . . ?
C10 C9 C8 108.77(19) . . ?
C10 C9 Fe1 69.11(12) . . ?
C8 C9 Fe1 70.01(12) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe1 C9 H9 126.8 . . ?
C9 C10 C6 107.69(19) . . ?
C9 C10 Fe1 70.31(12) . . ?
C6 C10 Fe1 69.17(11) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 125.9 . . ?
C12 C11 C16 119.34(19) . . ?
C12 C11 P1 122.48(16) . . ?
C16 C11 P1 118.15(16) . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.3(2) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 119.73(19) . . ?
C22 C17 P1 119.76(15) . . ?
C18 C17 P1 120.48(15) . . ?
C19 C18 C17 120.16(18) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.02(19) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.98(19) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.26(19) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.83(19) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N1 C23 C24 110.16(19) . . ?
N1 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N1 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O1 C24 C23 111.33(19) . . ?
O1 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
O1 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
O1 C25 C26 111.30(19) . . ?
O1 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O1 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C26 C25 109.46(19) . . ?
N1 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N1 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?

_refine_diff_density_max         0.724
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_dr401
_database_code_depnum_ccdc_archive 'CCDC 2517196'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 Fe N P'
_chemical_formula_sum            'C24 H24 Fe N P'
_chemical_formula_weight         413.26

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'
P P 0.1023 0.0942 '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                   15.0255(4)
_cell_length_b                   11.5476(3)
_cell_length_c                   12.0575(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.1750(10)
_cell_angle_gamma                90
_cell_volume                     1976.01(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9528
_cell_measurement_theta_min      3.99
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.852
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            30743
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4529
_reflns_number_gt                4377
_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 Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 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)+(0.0282P)²+0.8467P] 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         4529
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.16164(2) 0.48977(2) 0.21780(2) 0.01863(6) Uani 1 1 d . . . . .
P1 P 0.30095(2) 0.28587(2) 0.39234(2) 0.01920(7) Uani 1 1 d . . . . .
N1 N 0.12849(7) 0.63089(9) 0.42809(9) 0.0259(2) Uani 1 1 d . . . . .
C1 C 0.16138(8) 0.62606(9) 0.33273(10) 0.0213(2) Uani 1 1 d . . . . .
C2 C 0.25469(8) 0.59640(10) 0.33601(11) 0.0246(2) Uani 1 1 d . . . . .
H2 H 0.304323 0.570973 0.403258 0.030 Uiso 1 1 calc R U . . .
C3 C 0.26054(9) 0.61148(11) 0.22119(12) 0.0306(3) Uani 1 1 d . . . . .
H3 H 0.315024 0.599656 0.199152 0.037 Uiso 1 1 calc R U . . .
C4 C 0.17082(10) 0.64718(11) 0.14572(11) 0.0312(3) Uani 1 1 d . . . . .
H4 H 0.154657 0.663377 0.064241 0.037 Uiso 1 1 calc R U . . .
C5 C 0.10901(9) 0.65455(10) 0.21355(10) 0.0258(2) Uani 1 1 d . . . . .
H5 H 0.044180 0.674895 0.184561 0.031 Uiso 1 1 calc R U . . .
C6 C 0.20029(8) 0.32197(9) 0.26534(10) 0.0201(2) Uani 1 1 d . . . . .
C7 C 0.19497(8) 0.34140(10) 0.14559(10) 0.0244(2) Uani 1 1 d . . . . .
H7 H 0.244991 0.331593 0.114553 0.029 Uiso 1 1 calc R U . . .
C8 C 0.10159(9) 0.37797(11) 0.08151(11) 0.0289(3) Uani 1 1 d . . . . .
H8 H 0.078728 0.396712 0.000306 0.035 Uiso 1 1 calc R U . . .
C9 C 0.04845(8) 0.38164(10) 0.15962(12) 0.0281(3) Uani 1 1 d . . . . .
H9 H -0.015905 0.403276 0.139625 0.034 Uiso 1 1 calc R U . . .
C10 C 0.10842(8) 0.34724(10) 0.27319(11) 0.0232(2) Uani 1 1 d . . . . .
H10 H 0.090988 0.341899 0.341954 0.028 Uiso 1 1 calc R U . . .
C11 C 0.29641(8) 0.12741(10) 0.39987(9) 0.0199(2) Uani 1 1 d . . . . .
C12 C 0.22015(8) 0.05959(11) 0.33516(10) 0.0259(2) Uani 1 1 d . . . . .
H12 H 0.167765 0.094823 0.278119 0.031 Uiso 1 1 calc R U . . .
C13 C 0.22045(9) -0.05951(11) 0.35376(12) 0.0307(3) Uani 1 1 d . . . . .
H13 H 0.168062 -0.104921 0.309643 0.037 Uiso 1 1 calc R U . . .
C14 C 0.29649(10) -0.11210(11) 0.43601(12) 0.0308(3) Uani 1 1 d . . . . .
H14 H 0.296208 -0.193315 0.448440 0.037 Uiso 1 1 calc R U . . .
C15 C 0.37308(10) -0.04607(12) 0.50024(12) 0.0311(3) Uani 1 1 d . . . . .
H15 H 0.425766 -0.082034 0.556092 0.037 Uiso 1 1 calc R U . . .
C16 C 0.37260(8) 0.07266(11) 0.48278(10) 0.0265(2) Uani 1 1 d . . . . .
H16 H 0.424919 0.117609 0.527906 0.032 Uiso 1 1 calc R U . . .
C17 C 0.39953(8) 0.30269(10) 0.33511(10) 0.0212(2) Uani 1 1 d . . . . .
C18 C 0.42074(8) 0.22342(11) 0.26015(11) 0.0266(2) Uani 1 1 d . . . . .
H18 H 0.381088 0.158174 0.232722 0.032 Uiso 1 1 calc R U . . .
C19 C 0.49936(9) 0.23903(12) 0.22521(12) 0.0318(3) Uani 1 1 d . . . . .
H19 H 0.513201 0.184224 0.174417 0.038 Uiso 1 1 calc R U . . .
C20 C 0.55767(9) 0.33400(13) 0.26400(12) 0.0330(3) Uani 1 1 d . . . . .
H20 H 0.611537 0.344203 0.240301 0.040 Uiso 1 1 calc R U . . .
C21 C 0.53689(9) 0.41401(12) 0.33760(13) 0.0347(3) Uani 1 1 d . . . . .
H21 H 0.576198 0.479760 0.363804 0.042 Uiso 1 1 calc R U . . .
C22 C 0.45850(8) 0.39815(11) 0.37316(12) 0.0293(3) Uani 1 1 d . . . . .
H22 H 0.444987 0.453117 0.424053 0.035 Uiso 1 1 calc R U . . .
C23 C 0.18662(11) 0.57172(13) 0.53346(11) 0.0374(3) Uani 1 1 d . . . . .
H23A H 0.188262 0.488711 0.517353 0.045 Uiso 1 1 calc R U . . .
H23B H 0.160024 0.583511 0.596725 0.045 Uiso 1 1 calc R U . . .
H23C H 0.250758 0.603083 0.557317 0.045 Uiso 1 1 calc R U . . .
C24 C 0.02853(9) 0.60708(12) 0.40145(13) 0.0332(3) Uani 1 1 d . . . . .
H24A H -0.007999 0.655808 0.335716 0.040 Uiso 1 1 calc R U . . .
H24B H 0.010146 0.624059 0.470560 0.040 Uiso 1 1 calc R U . . .
H24C H 0.016140 0.525328 0.380140 0.040 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 2.0359(12) . ?
Fe1 C10 2.0359(11) . ?
Fe1 C4 2.0389(12) . ?
Fe1 C9 2.0396(12) . ?
Fe1 C2 2.0478(11) . ?
Fe1 C6 2.0498(11) . ?
Fe1 C8 2.0512(12) . ?
Fe1 C5 2.0549(12) . ?
Fe1 C7 2.0568(12) . ?
Fe1 C1 2.0979(11) . ?
P1 C6 1.8124(11) . ?
P1 C11 1.8344(12) . ?
P1 C17 1.8383(12) . ?
N1 C1 1.3937(15) . ?
N1 C23 1.4543(16) . ?
N1 C24 1.4552(16) . ?
C1 C2 1.4311(16) . ?
C1 C5 1.4316(16) . ?
C2 C3 1.4264(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.4175(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.4275(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4372(16) . ?
C6 C10 1.4441(15) . ?
C7 C8 1.4255(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.4213(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.4264(17) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3956(16) . ?
C11 C16 1.3993(16) . ?
C12 C13 1.3933(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.3833(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.3856(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.3867(18) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.3942(16) . ?
C17 C18 1.3948(16) . ?
C18 C19 1.3901(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3915(18) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C3 Fe1 C10 156.09(5) . . ?
C3 Fe1 C4 40.71(6) . . ?
C10 Fe1 C4 161.69(5) . . ?
C3 Fe1 C9 161.83(5) . . ?
C10 Fe1 C9 40.97(5) . . ?
C4 Fe1 C9 124.38(5) . . ?
C3 Fe1 C2 40.89(5) . . ?
C10 Fe1 C2 120.64(5) . . ?
C4 Fe1 C2 68.55(5) . . ?
C9 Fe1 C2 155.38(5) . . ?
C3 Fe1 C6 120.60(5) . . ?
C10 Fe1 C6 41.39(4) . . ?
C4 Fe1 C6 155.42(5) . . ?
C9 Fe1 C6 69.21(5) . . ?
C2 Fe1 C6 107.93(5) . . ?
C3 Fe1 C8 125.22(5) . . ?
C10 Fe1 C8 68.73(5) . . ?
C4 Fe1 C8 107.05(5) . . ?
C9 Fe1 C8 40.66(5) . . ?
C2 Fe1 C8 162.98(5) . . ?
C6 Fe1 C8 68.82(5) . . ?
C3 Fe1 C5 68.51(5) . . ?
C10 Fe1 C5 124.56(5) . . ?
C4 Fe1 C5 40.81(5) . . ?
C9 Fe1 C5 106.72(5) . . ?
C2 Fe1 C5 68.27(5) . . ?
C6 Fe1 C5 162.50(5) . . ?
C8 Fe1 C5 119.90(5) . . ?
C3 Fe1 C7 107.82(5) . . ?
C10 Fe1 C7 69.02(5) . . ?
C4 Fe1 C7 120.15(5) . . ?
C9 Fe1 C7 68.65(5) . . ?
C2 Fe1 C7 126.16(5) . . ?
C6 Fe1 C7 40.97(4) . . ?
C8 Fe1 C7 40.61(5) . . ?
C5 Fe1 C7 154.96(5) . . ?
C3 Fe1 C1 68.19(5) . . ?
C10 Fe1 C1 107.67(5) . . ?
C4 Fe1 C1 68.15(5) . . ?
C9 Fe1 C1 120.28(5) . . ?
C2 Fe1 C1 40.37(4) . . ?
C6 Fe1 C1 125.89(4) . . ?
C8 Fe1 C1 154.91(5) . . ?
C5 Fe1 C1 40.31(4) . . ?
C7 Fe1 C1 163.35(5) . . ?
C6 P1 C11 103.71(5) . . ?
C6 P1 C17 102.13(5) . . ?
C11 P1 C17 99.89(5) . . ?
C1 N1 C23 115.34(10) . . ?
C1 N1 C24 115.49(10) . . ?
C23 N1 C24 112.59(11) . . ?
N1 C1 C2 126.61(10) . . ?
N1 C1 C5 126.29(11) . . ?
C2 C1 C5 107.06(10) . . ?
N1 C1 Fe1 130.77(8) . . ?
C2 C1 Fe1 67.93(6) . . ?
C5 C1 Fe1 68.23(6) . . ?
C3 C2 C1 108.42(11) . . ?
C3 C2 Fe1 69.11(7) . . ?
C1 C2 Fe1 71.70(6) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 125.0 . . ?
C4 C3 C2 108.05(11) . . ?
C4 C3 Fe1 69.76(7) . . ?
C2 C3 Fe1 70.00(7) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 108.06(11) . . ?
C3 C4 Fe1 69.53(7) . . ?
C5 C4 Fe1 70.19(7) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 125.9 . . ?
C4 C5 C1 108.35(11) . . ?
C4 C5 Fe1 68.99(7) . . ?
C1 C5 Fe1 71.46(6) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.3 . . ?
C7 C6 C10 107.18(10) . . ?
C7 C6 P1 129.82(9) . . ?
C10 C6 P1 122.78(9) . . ?
C7 C6 Fe1 69.77(6) . . ?
C10 C6 Fe1 68.79(6) . . ?
P1 C6 Fe1 122.33(6) . . ?
C8 C7 C6 108.11(10) . . ?
C8 C7 Fe1 69.49(7) . . ?
C6 C7 Fe1 69.25(6) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.9 . . ?
C9 C8 C7 108.47(11) . . ?
C9 C8 Fe1 69.23(7) . . ?
C7 C8 Fe1 69.91(7) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.7 . . ?
C8 C9 C10 108.22(10) . . ?
C8 C9 Fe1 70.11(7) . . ?
C10 C9 Fe1 69.38(6) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 108.02(10) . . ?
C9 C10 Fe1 69.65(7) . . ?
C6 C10 Fe1 69.82(6) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.1 . . ?
C12 C11 C16 118.34(11) . . ?
C12 C11 P1 124.69(9) . . ?
C16 C11 P1 116.81(8) . . ?
C13 C12 C11 120.35(11) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.46(11) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.86(12) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 119.82(12) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 121.16(11) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C22 C17 C18 118.45(11) . . ?
C22 C17 P1 117.61(9) . . ?
C18 C17 P1 123.89(9) . . ?
C19 C18 C17 120.60(12) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.42(13) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.56(12) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.07(12) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.90(12) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_dr702
_database_code_depnum_ccdc_archive 'CCDC 2517209'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 Au Cl Fe N P'
_chemical_formula_sum            'C24 H24 Au Cl Fe N P'
_chemical_formula_weight         645.68

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'
Au Au -2.0133 8.8022 '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'
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'
P P 0.1023 0.0942 '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                   9.7832(5)
_cell_length_b                   10.5794(5)
_cell_length_c                   11.4784(6)
_cell_angle_alpha                72.733(2)
_cell_angle_beta                 80.170(2)
_cell_angle_gamma                72.030(2)
_cell_volume                     1075.03(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9336
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    7.700
_shelx_estimated_absorpt_T_min   0.174
_shelx_estimated_absorpt_T_max   0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
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            55525
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.197
_diffrn_reflns_theta_max         30.015
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6248
_reflns_number_gt                6198
_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)+0.8011P] 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         6248
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0155
_refine_ls_wR_factor_ref         0.0409
_refine_ls_wR_factor_gt          0.0408
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_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
Au1 Au 0.20685(2) 1.03266(2) 0.77127(2) 0.01108(3) Uani 1 1 d . . . . .
Cl1 Cl 0.07266(5) 1.25804(5) 0.71046(4) 0.01990(9) Uani 1 1 d . . . . .
Fe1 Fe 0.20687(3) 0.64215(3) 0.70386(2) 0.01297(5) Uani 1 1 d . . . . .
P1 P 0.33845(5) 0.81630(5) 0.84143(4) 0.01085(8) Uani 1 1 d . . . . .
N1 N -0.00719(17) 0.86882(18) 0.82719(15) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.0843(2) 0.73475(19) 0.83664(16) 0.0129(3) Uani 1 1 d . . . . .
C2 C 0.23955(19) 0.69647(18) 0.85030(15) 0.0115(3) Uani 1 1 d . . . . .
C3 C 0.2926(2) 0.54975(19) 0.86768(17) 0.0147(3) Uani 1 1 d . . . . .
H3 H 0.389349 0.496223 0.879723 0.018 Uiso 1 1 calc R U . . .
C4 C 0.1754(2) 0.4987(2) 0.86373(18) 0.0176(3) Uani 1 1 d . . . . .
H4 H 0.180559 0.405230 0.872263 0.021 Uiso 1 1 calc R U . . .
C5 C 0.0493(2) 0.6111(2) 0.84485(18) 0.0168(3) Uani 1 1 d . . . . .
H5 H -0.043900 0.604825 0.838666 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1375(2) 0.7399(2) 0.53092(19) 0.0239(4) Uani 1 1 d . . . . .
H6 H 0.049493 0.808487 0.511410 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2698(3) 0.7639(3) 0.54045(19) 0.0270(5) Uani 1 1 d . . . . .
H7 H 0.285739 0.851092 0.528890 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3741(2) 0.6339(3) 0.5704(2) 0.0284(5) Uani 1 1 d . . . . .
H8 H 0.472129 0.618890 0.582310 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3057(2) 0.5306(3) 0.5794(2) 0.0268(5) Uani 1 1 d . . . . .
H9 H 0.350182 0.434269 0.598075 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1595(2) 0.5962(2) 0.55549(19) 0.0228(4) Uani 1 1 d . . . . .
H10 H 0.088730 0.551530 0.555941 0.027 Uiso 1 1 calc R U . . .
C11 C 0.38675(19) 0.78620(18) 0.99562(16) 0.0119(3) Uani 1 1 d . . . . .
C12 C 0.3007(2) 0.7362(2) 1.09810(17) 0.0154(3) Uani 1 1 d . . . . .
H12 H 0.221744 0.706913 1.088443 0.019 Uiso 1 1 calc R U . . .
C13 C 0.3303(2) 0.7291(2) 1.21497(17) 0.0184(4) Uani 1 1 d . . . . .
H13 H 0.270970 0.695754 1.284767 0.022 Uiso 1 1 calc R U . . .
C14 C 0.4462(2) 0.7707(2) 1.22903(18) 0.0198(4) Uani 1 1 d . . . . .
H14 H 0.465951 0.766107 1.308602 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5335(2) 0.8190(2) 1.12750(19) 0.0207(4) Uani 1 1 d . . . . .
H15 H 0.613597 0.846363 1.137686 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5038(2) 0.8272(2) 1.01069(18) 0.0169(3) Uani 1 1 d . . . . .
H16 H 0.563198 0.860800 0.941127 0.020 Uiso 1 1 calc R U . . .
C17 C 0.50976(19) 0.76476(19) 0.75400(16) 0.0136(3) Uani 1 1 d . . . . .
C18 C 0.6086(2) 0.6390(2) 0.79444(18) 0.0152(3) Uani 1 1 d . . . . .
H18 H 0.591043 0.581506 0.873273 0.018 Uiso 1 1 calc R U . . .
C19 C 0.7334(2) 0.5952(2) 0.72129(19) 0.0180(4) Uani 1 1 d . . . . .
H19 H 0.800233 0.508381 0.749740 0.022 Uiso 1 1 calc R U . . .
C20 C 0.7592(2) 0.6797(2) 0.60658(19) 0.0209(4) Uani 1 1 d . . . . .
H20 H 0.842349 0.649402 0.555038 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6642(2) 0.8079(2) 0.56703(19) 0.0252(4) Uani 1 1 d . . . . .
H21 H 0.683952 0.866799 0.489596 0.030 Uiso 1 1 calc R U . . .
C22 C 0.5392(2) 0.8510(2) 0.64069(18) 0.0212(4) Uani 1 1 d . . . . .
H22 H 0.474240 0.939309 0.613444 0.025 Uiso 1 1 calc R U . . .
C23 C -0.0750(3) 0.8853(3) 0.9462(2) 0.0294(5) Uani 1 1 d . . . . .
H23A H -0.136916 0.823202 0.979002 0.044 Uiso 1 1 calc R U . . .
H23B H -0.133493 0.980654 0.938141 0.044 Uiso 1 1 calc R U . . .
H23C H -0.000569 0.863115 1.001987 0.044 Uiso 1 1 calc R U . . .
C24 C -0.1187(3) 0.9090(3) 0.7420(3) 0.0444(8) Uani 1 1 d . . . . .
H24A H -0.072964 0.897653 0.661505 0.067 Uiso 1 1 calc R U . . .
H24B H -0.172783 1.005553 0.734576 0.067 Uiso 1 1 calc R U . . .
H24C H -0.184600 0.850729 0.773176 0.067 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
Au1 P1 2.2331(5) . ?
Au1 Cl1 2.2999(5) . ?
Fe1 C2 2.0318(17) . ?
Fe1 C3 2.0339(18) . ?
Fe1 C8 2.041(2) . ?
Fe1 C9 2.048(2) . ?
Fe1 C4 2.051(2) . ?
Fe1 C7 2.053(2) . ?
Fe1 C5 2.0613(19) . ?
Fe1 C10 2.062(2) . ?
Fe1 C1 2.0635(18) . ?
Fe1 C6 2.068(2) . ?
P1 C2 1.7888(18) . ?
P1 C17 1.8166(19) . ?
P1 C11 1.8208(18) . ?
N1 C1 1.408(2) . ?
N1 C23 1.448(3) . ?
N1 C24 1.468(3) . ?
C1 C5 1.425(3) . ?
C1 C2 1.470(2) . ?
C2 C3 1.440(2) . ?
C3 C4 1.423(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.414(3) . ?
C6 C7 1.421(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.422(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 C16 1.395(3) . ?
C12 C13 1.396(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 C22 1.392(3) . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
P1 Au1 Cl1 176.379(16) . . ?
C2 Fe1 C3 41.48(7) . . ?
C2 Fe1 C8 114.81(8) . . ?
C3 Fe1 C8 107.34(9) . . ?
C2 Fe1 C9 143.58(8) . . ?
C3 Fe1 C9 110.48(8) . . ?
C8 Fe1 C9 40.58(11) . . ?
C2 Fe1 C4 69.25(7) . . ?
C3 Fe1 C4 40.77(8) . . ?
C8 Fe1 C4 130.24(10) . . ?
C9 Fe1 C4 105.04(9) . . ?
C2 Fe1 C7 112.30(8) . . ?
C3 Fe1 C7 134.55(9) . . ?
C8 Fe1 C7 40.66(11) . . ?
C9 Fe1 C7 68.12(10) . . ?
C4 Fe1 C7 170.87(9) . . ?
C2 Fe1 C5 69.15(7) . . ?
C3 Fe1 C5 68.53(8) . . ?
C8 Fe1 C5 169.30(10) . . ?
C9 Fe1 C5 130.41(10) . . ?
C4 Fe1 C5 40.39(8) . . ?
C7 Fe1 C5 148.72(9) . . ?
C2 Fe1 C10 176.02(8) . . ?
C3 Fe1 C10 141.29(8) . . ?
C8 Fe1 C10 68.07(9) . . ?
C9 Fe1 C10 40.38(9) . . ?
C4 Fe1 C10 111.27(9) . . ?
C7 Fe1 C10 67.85(9) . . ?
C5 Fe1 C10 108.53(8) . . ?
C2 Fe1 C1 42.06(7) . . ?
C3 Fe1 C1 69.72(7) . . ?
C8 Fe1 C1 148.77(9) . . ?
C9 Fe1 C1 170.63(9) . . ?
C4 Fe1 C1 68.69(8) . . ?
C7 Fe1 C1 118.85(9) . . ?
C5 Fe1 C1 40.41(7) . . ?
C10 Fe1 C1 134.14(8) . . ?
C2 Fe1 C6 137.61(8) . . ?
C3 Fe1 C6 174.77(9) . . ?
C8 Fe1 C6 67.94(9) . . ?
C9 Fe1 C6 67.65(9) . . ?
C4 Fe1 C6 144.02(9) . . ?
C7 Fe1 C6 40.32(10) . . ?
C5 Fe1 C6 116.52(9) . . ?
C10 Fe1 C6 40.04(9) . . ?
C1 Fe1 C6 112.98(8) . . ?
C2 P1 C17 107.35(8) . . ?
C2 P1 C11 106.46(8) . . ?
C17 P1 C11 104.37(8) . . ?
C2 P1 Au1 111.05(6) . . ?
C17 P1 Au1 115.69(6) . . ?
C11 P1 Au1 111.31(6) . . ?
C1 N1 C23 110.89(16) . . ?
C1 N1 C24 113.82(17) . . ?
C23 N1 C24 109.36(19) . . ?
N1 C1 C5 129.43(17) . . ?
N1 C1 C2 123.66(16) . . ?
C5 C1 C2 106.73(16) . . ?
N1 C1 Fe1 130.88(13) . . ?
C5 C1 Fe1 69.71(11) . . ?
C2 C1 Fe1 67.82(10) . . ?
C3 C2 C1 107.20(15) . . ?
C3 C2 P1 128.40(13) . . ?
C1 C2 P1 124.37(13) . . ?
C3 C2 Fe1 69.34(10) . . ?
C1 C2 Fe1 70.13(10) . . ?
P1 C2 Fe1 124.34(9) . . ?
C4 C3 C2 108.28(16) . . ?
C4 C3 Fe1 70.28(11) . . ?
C2 C3 Fe1 69.18(10) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 126.3 . . ?
C5 C4 C3 108.40(17) . . ?
C5 C4 Fe1 70.18(11) . . ?
C3 C4 Fe1 68.95(11) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 109.39(16) . . ?
C4 C5 Fe1 69.43(11) . . ?
C1 C5 Fe1 69.87(10) . . ?
C4 C5 H5 125.3 . . ?
C1 C5 H5 125.3 . . ?
Fe1 C5 H5 127.0 . . ?
C10 C6 C7 108.2(2) . . ?
C10 C6 Fe1 69.72(12) . . ?
C7 C6 Fe1 69.27(12) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 126.7 . . ?
C6 C7 C8 107.7(2) . . ?
C6 C7 Fe1 70.41(13) . . ?
C8 C7 Fe1 69.20(13) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C7 107.9(2) . . ?
C9 C8 Fe1 69.99(13) . . ?
C7 C8 Fe1 70.14(12) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 125.4 . . ?
C8 C9 C10 108.1(2) . . ?
C8 C9 Fe1 69.43(12) . . ?
C10 C9 Fe1 70.32(12) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 125.9 . . ?
C6 C10 C9 108.0(2) . . ?
C6 C10 Fe1 70.23(12) . . ?
C9 C10 Fe1 69.30(12) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C12 C11 C16 119.60(16) . . ?
C12 C11 P1 121.09(13) . . ?
C16 C11 P1 118.98(14) . . ?
C11 C12 C13 120.11(17) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.90(18) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.35(18) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.92(18) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.11(18) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C18 C17 C22 119.16(17) . . ?
C18 C17 P1 121.62(14) . . ?
C22 C17 P1 119.14(15) . . ?
C17 C18 C19 121.01(18) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 119.37(18) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 120.20(18) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.11(19) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.06(19) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.985
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_dr85
_database_code_depnum_ccdc_archive 'CCDC 2517204'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38 Fe N O P'
_chemical_formula_sum            'C26 H38 Fe N O P'
_chemical_formula_weight         467.39

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'
P P 0.1023 0.0942 '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                   19.3758(7)
_cell_length_b                   10.1323(4)
_cell_length_c                   12.2398(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.5650(10)
_cell_angle_gamma                90
_cell_volume                     2345.38(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      28.25

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.729
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.89
_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            64755
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.154
_diffrn_reflns_theta_max         28.285
_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             5822
_reflns_number_gt                5553
_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 v8.5.0.27 Release'
_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)+(0.0287P)²+1.0843P] 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         5822
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.38631(2) 0.43888(2) 0.59859(2) 0.01481(5) Uani 1 1 d . . . . .
P1 P 0.20657(2) 0.50913(2) 0.52339(2) 0.01309(6) Uani 1 1 d . . . . .
O1 O 0.34355(5) 0.99093(9) 0.63742(8) 0.0335(2) Uani 1 1 d . . . . .
N1 N 0.33610(4) 0.73598(8) 0.54133(7) 0.01553(16) Uani 1 1 d . . . . .
C1 C 0.34624(5) 0.60529(10) 0.50886(8) 0.01425(18) Uani 1 1 d . . . . .
C2 C 0.29426(5) 0.50066(10) 0.49185(8) 0.01381(18) Uani 1 1 d . . . . .
C3 C 0.32572(5) 0.39055(11) 0.44626(8) 0.01737(19) Uani 1 1 d . . . . .
H3 H 0.303795 0.307467 0.426642 0.021 Uiso 1 1 calc R U . . .
C4 C 0.39479(5) 0.42618(11) 0.43535(9) 0.0206(2) Uani 1 1 d . . . . .
H4 H 0.426664 0.371599 0.406885 0.025 Uiso 1 1 calc R U . . .
C5 C 0.40784(5) 0.55765(11) 0.47445(8) 0.0185(2) Uani 1 1 d . . . . .
H5 H 0.450236 0.605896 0.477317 0.022 Uiso 1 1 calc R U . . .
C6 C 0.42516(6) 0.48886(11) 0.76306(9) 0.0216(2) Uani 1 1 d . . . . .
H6 H 0.430258 0.575557 0.793299 0.026 Uiso 1 1 calc R U . . .
C7 C 0.36443(6) 0.40754(13) 0.75252(9) 0.0262(2) Uani 1 1 d . . . . .
H7 H 0.321629 0.430341 0.773759 0.031 Uiso 1 1 calc R U . . .
C8 C 0.37907(8) 0.28638(13) 0.70467(11) 0.0365(3) Uani 1 1 d . . . . .
H8 H 0.347930 0.213111 0.688486 0.044 Uiso 1 1 calc R U . . .
C9 C 0.44806(8) 0.29370(14) 0.68531(11) 0.0400(4) Uani 1 1 d . . . . .
H9 H 0.471400 0.225924 0.653643 0.048 Uiso 1 1 calc R U . . .
C10 C 0.47671(6) 0.41872(14) 0.72087(10) 0.0297(3) Uani 1 1 d . . . . .
H10 H 0.522372 0.449913 0.717078 0.036 Uiso 1 1 calc R U . . .
C11 C 0.15338(5) 0.57285(10) 0.38816(8) 0.01407(18) Uani 1 1 d . . . . .
H11 H 0.159049 0.511323 0.326830 0.017 Uiso 1 1 calc R U . . .
C12 C 0.17887(5) 0.71049(10) 0.36260(9) 0.01834(19) Uani 1 1 d . . . . .
H12A H 0.174812 0.771629 0.423978 0.022 Uiso 1 1 calc R U . . .
H12B H 0.229307 0.705850 0.358645 0.022 Uiso 1 1 calc R U . . .
C13 C 0.13547(6) 0.76390(11) 0.25188(10) 0.0228(2) Uani 1 1 d . . . . .
H13A H 0.152020 0.853825 0.238954 0.027 Uiso 1 1 calc R U . . .
H13B H 0.142706 0.706864 0.189659 0.027 Uiso 1 1 calc R U . . .
C14 C 0.05684(6) 0.76840(12) 0.25290(10) 0.0246(2) Uani 1 1 d . . . . .
H14A H 0.048819 0.833671 0.309038 0.030 Uiso 1 1 calc R U . . .
H14B H 0.029675 0.797000 0.178583 0.030 Uiso 1 1 calc R U . . .
C15 C 0.03067(5) 0.63340(11) 0.28093(9) 0.0215(2) Uani 1 1 d . . . . .
H15A H 0.033280 0.570811 0.219851 0.026 Uiso 1 1 calc R U . . .
H15B H -0.019436 0.640329 0.286396 0.026 Uiso 1 1 calc R U . . .
C16 C 0.07462(5) 0.58009(11) 0.39135(9) 0.0187(2) Uani 1 1 d . . . . .
H16A H 0.057516 0.490945 0.405417 0.022 Uiso 1 1 calc R U . . .
H16B H 0.068554 0.638288 0.453553 0.022 Uiso 1 1 calc R U . . .
C17 C 0.18392(5) 0.32971(10) 0.52290(8) 0.01477(18) Uani 1 1 d . . . . .
H17 H 0.228552 0.283575 0.559737 0.018 Uiso 1 1 calc R U . . .
C18 C 0.15800(5) 0.26033(10) 0.40970(8) 0.01631(19) Uani 1 1 d . . . . .
H18A H 0.112094 0.298454 0.371184 0.020 Uiso 1 1 calc R U . . .
H18B H 0.192416 0.275065 0.361840 0.020 Uiso 1 1 calc R U . . .
C19 C 0.14940(6) 0.11190(11) 0.42647(9) 0.0217(2) Uani 1 1 d . . . . .
H19A H 0.131417 0.069456 0.352932 0.026 Uiso 1 1 calc R U . . .
H19B H 0.196076 0.072801 0.459684 0.026 Uiso 1 1 calc R U . . .
C20 C 0.09835(7) 0.08462(12) 0.50290(10) 0.0257(2) Uani 1 1 d . . . . .
H20A H 0.050282 0.114084 0.465593 0.031 Uiso 1 1 calc R U . . .
H20B H 0.096515 -0.011501 0.516483 0.031 Uiso 1 1 calc R U . . .
C21 C 0.12145(6) 0.15637(11) 0.61451(9) 0.0234(2) Uani 1 1 d . . . . .
H21A H 0.166533 0.118177 0.656327 0.028 Uiso 1 1 calc R U . . .
H21B H 0.085412 0.143114 0.659725 0.028 Uiso 1 1 calc R U . . .
C22 C 0.13126(6) 0.30417(11) 0.59788(9) 0.0195(2) Uani 1 1 d . . . . .
H22A H 0.148708 0.346603 0.671579 0.023 Uiso 1 1 calc R U . . .
H22B H 0.085072 0.344253 0.563313 0.023 Uiso 1 1 calc R U . . .
C23 C 0.38856(6) 0.83108(12) 0.52237(10) 0.0257(2) Uani 1 1 d . . . . .
H23A H 0.398658 0.817478 0.447288 0.031 Uiso 1 1 calc R U . . .
H23B H 0.433130 0.819332 0.579018 0.031 Uiso 1 1 calc R U . . .
C24 C 0.35970(9) 0.96879(13) 0.53079(12) 0.0361(3) Uani 1 1 d . . . . .
H24A H 0.395040 1.034502 0.518426 0.043 Uiso 1 1 calc R U . . .
H24B H 0.316395 0.980934 0.471561 0.043 Uiso 1 1 calc R U . . .
C25 C 0.29310(6) 0.89711(11) 0.65757(10) 0.0243(2) Uani 1 1 d . . . . .
H25A H 0.248262 0.908834 0.601521 0.029 Uiso 1 1 calc R U . . .
H25B H 0.283387 0.912519 0.732677 0.029 Uiso 1 1 calc R U . . .
C26 C 0.31957(6) 0.75758(10) 0.65100(9) 0.0191(2) Uani 1 1 d . . . . .
H26A H 0.362445 0.743201 0.710627 0.023 Uiso 1 1 calc R U . . .
H26B H 0.282946 0.694070 0.662360 0.023 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 2.0352(10) . ?
Fe1 C9 2.0419(12) . ?
Fe1 C8 2.0427(12) . ?
Fe1 C7 2.0440(11) . ?
Fe1 C4 2.0440(11) . ?
Fe1 C5 2.0510(11) . ?
Fe1 C10 2.0517(11) . ?
Fe1 C6 2.0534(10) . ?
Fe1 C2 2.0655(9) . ?
Fe1 C1 2.0690(10) . ?
P1 C2 1.8243(10) . ?
P1 C11 1.8646(10) . ?
P1 C17 1.8699(10) . ?
O1 C25 1.4231(14) . ?
O1 C24 1.4245(15) . ?
N1 C1 1.4086(13) . ?
N1 C23 1.4554(13) . ?
N1 C26 1.4626(13) . ?
C1 C5 1.4331(13) . ?
C1 C2 1.4458(13) . ?
C2 C3 1.4408(13) . ?
C3 C4 1.4200(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.4194(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4120(17) . ?
C6 C7 1.4193(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.4152(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.5343(14) . ?
C11 C16 1.5368(14) . ?
C11 H11 1.0000 . ?
C12 C13 1.5299(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5269(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5238(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5305(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.5356(14) . ?
C17 C18 1.5373(13) . ?
C17 H17 1.0000 . ?
C18 C19 1.5319(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5272(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5261(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5287(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5150(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5120(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
C3 Fe1 C9 117.31(5) . . ?
C3 Fe1 C8 107.14(5) . . ?
C9 Fe1 C8 40.37(7) . . ?
C3 Fe1 C7 127.81(5) . . ?
C9 Fe1 C7 67.95(6) . . ?
C8 Fe1 C7 40.52(6) . . ?
C3 Fe1 C4 40.74(4) . . ?
C9 Fe1 C4 107.47(5) . . ?
C8 Fe1 C4 127.23(5) . . ?
C7 Fe1 C4 165.48(5) . . ?
C3 Fe1 C5 68.42(4) . . ?
C9 Fe1 C5 128.11(6) . . ?
C8 Fe1 C5 165.45(6) . . ?
C7 Fe1 C5 152.93(5) . . ?
C4 Fe1 C5 40.56(4) . . ?
C3 Fe1 C10 151.06(5) . . ?
C9 Fe1 C10 40.39(6) . . ?
C8 Fe1 C10 68.08(5) . . ?
C7 Fe1 C10 68.13(5) . . ?
C4 Fe1 C10 118.00(5) . . ?
C5 Fe1 C10 108.66(5) . . ?
C3 Fe1 C6 166.63(4) . . ?
C9 Fe1 C6 67.65(5) . . ?
C8 Fe1 C6 67.95(5) . . ?
C7 Fe1 C6 40.53(5) . . ?
C4 Fe1 C6 152.07(5) . . ?
C5 Fe1 C6 119.43(4) . . ?
C10 Fe1 C6 40.24(5) . . ?
C3 Fe1 C2 41.13(4) . . ?
C9 Fe1 C2 151.02(5) . . ?
C8 Fe1 C2 117.52(5) . . ?
C7 Fe1 C2 107.84(4) . . ?
C4 Fe1 C2 69.07(4) . . ?
C5 Fe1 C2 68.92(4) . . ?
C10 Fe1 C2 166.99(5) . . ?
C6 Fe1 C2 128.85(4) . . ?
C3 Fe1 C1 68.57(4) . . ?
C9 Fe1 C1 166.60(6) . . ?
C8 Fe1 C1 152.14(5) . . ?
C7 Fe1 C1 119.13(5) . . ?
C4 Fe1 C1 68.48(4) . . ?
C5 Fe1 C1 40.71(4) . . ?
C10 Fe1 C1 129.10(5) . . ?
C6 Fe1 C1 109.55(4) . . ?
C2 Fe1 C1 40.94(4) . . ?
C2 P1 C11 100.88(4) . . ?
C2 P1 C17 100.51(4) . . ?
C11 P1 C17 104.46(4) . . ?
C25 O1 C24 110.47(9) . . ?
C1 N1 C23 115.62(8) . . ?
C1 N1 C26 118.13(8) . . ?
C23 N1 C26 110.32(8) . . ?
N1 C1 C5 125.15(9) . . ?
N1 C1 C2 126.47(8) . . ?
C5 C1 C2 108.02(9) . . ?
N1 C1 Fe1 132.50(7) . . ?
C5 C1 Fe1 68.97(6) . . ?
C2 C1 Fe1 69.40(6) . . ?
C3 C2 C1 106.46(8) . . ?
C3 C2 P1 127.62(8) . . ?
C1 C2 P1 125.92(7) . . ?
C3 C2 Fe1 68.31(5) . . ?
C1 C2 Fe1 69.66(5) . . ?
P1 C2 Fe1 126.60(5) . . ?
C4 C3 C2 109.05(9) . . ?
C4 C3 Fe1 69.96(6) . . ?
C2 C3 Fe1 70.56(5) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe1 C3 H3 125.6 . . ?
C5 C4 C3 108.02(9) . . ?
C5 C4 Fe1 69.98(6) . . ?
C3 C4 Fe1 69.30(6) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.3 . . ?
C4 C5 C1 108.45(9) . . ?
C4 C5 Fe1 69.46(6) . . ?
C1 C5 Fe1 70.32(6) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 126.0 . . ?
C10 C6 C7 108.24(11) . . ?
C10 C6 Fe1 69.82(6) . . ?
C7 C6 Fe1 69.38(6) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 126.5 . . ?
C8 C7 C6 107.72(11) . . ?
C8 C7 Fe1 69.69(7) . . ?
C6 C7 Fe1 70.09(6) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 125.7 . . ?
C9 C8 C7 107.87(11) . . ?
C9 C8 Fe1 69.79(8) . . ?
C7 C8 Fe1 69.79(7) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 125.9 . . ?
C8 C9 C10 108.59(12) . . ?
C8 C9 Fe1 69.85(7) . . ?
C10 C9 Fe1 70.17(7) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 125.9 . . ?
C6 C10 C9 107.58(12) . . ?
C6 C10 Fe1 69.95(6) . . ?
C9 C10 Fe1 69.43(7) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe1 C10 H10 126.0 . . ?
C12 C11 C16 109.10(8) . . ?
C12 C11 P1 110.82(7) . . ?
C16 C11 P1 110.74(7) . . ?
C12 C11 H11 108.7 . . ?
C16 C11 H11 108.7 . . ?
P1 C11 H11 108.7 . . ?
C13 C12 C11 111.27(8) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.13(9) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.89(9) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.54(9) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 111.05(8) . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C11 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C22 C17 C18 109.41(8) . . ?
C22 C17 P1 110.36(7) . . ?
C18 C17 P1 118.55(7) . . ?
C22 C17 H17 105.9 . . ?
C18 C17 H17 105.9 . . ?
P1 C17 H17 105.9 . . ?
C19 C18 C17 110.60(8) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.32(9) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 111.05(9) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.60(9) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 111.26(9) . . ?
C21 C22 H22A 109.4 . . ?
C17 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C17 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N1 C23 C24 108.54(10) . . ?
N1 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
N1 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O1 C24 C23 111.42(11) . . ?
O1 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
O1 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
O1 C25 C26 111.19(9) . . ?
O1 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O1 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C26 C25 109.47(9) . . ?
N1 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N1 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_dr601
_database_code_depnum_ccdc_archive 'CCDC 2517206'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Fe N P S'
_chemical_formula_sum            'C26 H26 Fe N P S'
_chemical_formula_weight         471.36

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   15.7656(13)
_cell_length_b                   19.1950(17)
_cell_length_c                   14.3899(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4354.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.876
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   ?
_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            93850
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.122
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9993
_reflns_number_gt                9740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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 Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+1.3818P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.094(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9993
_refine_ls_number_parameters     542
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.73182(2) 0.93066(2) 0.40726(2) 0.01402(8) Uani 1 1 d . . . . .
P1 P 0.89421(3) 1.05057(3) 0.40239(4) 0.01525(11) Uani 1 1 d . . . . .
S1 S 1.08332(4) 0.82433(3) 0.28494(4) 0.02080(12) Uani 1 1 d . . . . .
N1 N 0.90518(11) 0.89549(10) 0.30261(13) 0.0161(4) Uani 1 1 d . . . . .
C1 C 0.82620(14) 0.92976(11) 0.30800(15) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.81364(13) 0.99905(11) 0.34420(15) 0.0144(4) Uani 1 1 d . . . . .
C3 C 0.72714(13) 1.01778(12) 0.32588(16) 0.0167(4) Uani 1 1 d . . . . .
H3 H 0.701044 1.060774 0.341743 0.020 Uiso 1 1 calc R U . . .
C4 C 0.68707(14) 0.96098(12) 0.27988(16) 0.0165(4) Uani 1 1 d . . . . .
H4 H 0.629770 0.959654 0.259530 0.020 Uiso 1 1 calc R U . . .
C5 C 0.74760(15) 0.90649(12) 0.26962(15) 0.0155(4) Uani 1 1 d . . . . .
H5 H 0.737473 0.862308 0.242022 0.019 Uiso 1 1 calc R U . . .
C6 C 0.75279(17) 0.85364(13) 0.50464(17) 0.0231(5) Uani 1 1 d . . . . .
H6 H 0.794094 0.817669 0.501895 0.028 Uiso 1 1 calc R U . . .
C7 C 0.76412(16) 0.92068(14) 0.54471(17) 0.0235(5) Uani 1 1 d . . . . .
H7 H 0.814637 0.937599 0.572754 0.028 Uiso 1 1 calc R U . . .
C8 C 0.68605(16) 0.95830(15) 0.53543(16) 0.0237(5) Uani 1 1 d . . . . .
H8 H 0.675421 1.004372 0.556561 0.028 Uiso 1 1 calc R U . . .
C9 C 0.62716(16) 0.91399(14) 0.48868(17) 0.0236(5) Uani 1 1 d . . . . .
H9 H 0.570245 0.925401 0.473257 0.028 Uiso 1 1 calc R U . . .
C10 C 0.66841(15) 0.84997(13) 0.46927(17) 0.0233(5) Uani 1 1 d . . . . .
H10 H 0.644001 0.811250 0.438042 0.028 Uiso 1 1 calc R U . . .
C11 C 0.94077(14) 1.09818(12) 0.30409(16) 0.0179(4) Uani 1 1 d . . . . .
C12 C 0.94248(15) 1.06916(14) 0.21514(18) 0.0232(5) Uani 1 1 d . . . . .
H12 H 0.912460 1.027234 0.202918 0.028 Uiso 1 1 calc R U . . .
C13 C 0.98820(17) 1.10157(15) 0.14397(18) 0.0282(5) Uani 1 1 d . . . . .
H13 H 0.989386 1.081385 0.083704 0.034 Uiso 1 1 calc R U . . .
C14 C 1.03179(17) 1.16298(14) 0.1609(2) 0.0298(6) Uani 1 1 d . . . . .
H14 H 1.062462 1.184995 0.112246 0.036 Uiso 1 1 calc R U . . .
C15 C 1.03051(17) 1.19209(14) 0.2487(2) 0.0292(6) Uani 1 1 d . . . . .
H15 H 1.060309 1.234218 0.260342 0.035 Uiso 1 1 calc R U . . .
C16 C 0.98568(15) 1.15992(13) 0.32030(18) 0.0234(5) Uani 1 1 d . . . . .
H16 H 0.985602 1.180052 0.380613 0.028 Uiso 1 1 calc R U . . .
C17 C 0.82744(14) 1.11656(12) 0.45890(16) 0.0171(4) Uani 1 1 d . . . . .
C18 C 0.78711(14) 1.17115(12) 0.41208(18) 0.0192(5) Uani 1 1 d . . . . .
H18 H 0.797281 1.178096 0.347672 0.023 Uiso 1 1 calc R U . . .
C19 C 0.73217(15) 1.21528(13) 0.45949(19) 0.0222(5) Uani 1 1 d . . . . .
H19 H 0.704946 1.252237 0.427273 0.027 Uiso 1 1 calc R U . . .
C20 C 0.71681(16) 1.20561(14) 0.55399(19) 0.0265(5) Uani 1 1 d . . . . .
H20 H 0.678834 1.235672 0.585921 0.032 Uiso 1 1 calc R U . . .
C21 C 0.75689(18) 1.15226(14) 0.60119(18) 0.0274(5) Uani 1 1 d . . . . .
H21 H 0.746541 1.145568 0.665611 0.033 Uiso 1 1 calc R U . . .
C22 C 0.81264(15) 1.10820(13) 0.55397(17) 0.0218(5) Uani 1 1 d . . . . .
H22 H 0.840861 1.072097 0.586892 0.026 Uiso 1 1 calc R U . . .
C23 C 0.94753(15) 0.87477(14) 0.38725(16) 0.0241(5) Uani 1 1 d . . . . .
H23A H 0.931125 0.826401 0.402989 0.029 Uiso 1 1 calc R U . . .
H23B H 0.928927 0.905387 0.438720 0.029 Uiso 1 1 calc R U . . .
C24 C 1.04245(16) 0.87894(15) 0.37786(18) 0.0267(5) Uani 1 1 d . . . . .
H24A H 1.068864 0.864594 0.437271 0.032 Uiso 1 1 calc R U . . .
H24B H 1.058850 0.927894 0.365789 0.032 Uiso 1 1 calc R U . . .
C25 C 1.01183(16) 0.85277(15) 0.19392(18) 0.0274(5) Uani 1 1 d . . . . .
H25A H 1.026486 0.901072 0.175893 0.033 Uiso 1 1 calc R U . . .
H25B H 1.019747 0.822720 0.138684 0.033 Uiso 1 1 calc R U . . .
C26 C 0.92031(16) 0.85031(15) 0.22303(17) 0.0255(5) Uani 1 1 d . . . . .
H26A H 0.884028 0.865253 0.170536 0.031 Uiso 1 1 calc R U . . .
H26B H 0.904779 0.801854 0.239306 0.031 Uiso 1 1 calc R U . . .
Fe2 Fe 0.22502(2) 0.57243(2) 0.67366(2) 0.01342(8) Uani 1 1 d . . . . .
P2 P 0.39400(3) 0.45702(3) 0.66119(4) 0.01498(12) Uani 1 1 d . . . . .
S2 S 0.57045(4) 0.68925(4) 0.55067(5) 0.02669(14) Uani 1 1 d . . . . .
N2 N 0.39655(11) 0.61160(10) 0.56671(13) 0.0149(4) Uani 1 1 d . . . . .
C51 C 0.31793(14) 0.57635(11) 0.57285(15) 0.0135(4) Uani 1 1 d . . . . .
C52 C 0.30862(13) 0.50658(11) 0.60853(15) 0.0138(4) Uani 1 1 d . . . . .
C53 C 0.22245(13) 0.48561(12) 0.59147(15) 0.0164(4) Uani 1 1 d . . . . .
H53 H 0.198073 0.441917 0.607210 0.020 Uiso 1 1 calc R U . . .
C54 C 0.18000(14) 0.54210(12) 0.54668(16) 0.0168(4) Uani 1 1 d . . . . .
H54 H 0.122364 0.542387 0.527417 0.020 Uiso 1 1 calc R U . . .
C55 C 0.23857(14) 0.59785(12) 0.53577(15) 0.0156(4) Uani 1 1 d . . . . .
H55 H 0.226706 0.641840 0.508439 0.019 Uiso 1 1 calc R U . . .
C56 C 0.24231(16) 0.65121(13) 0.76905(17) 0.0237(5) Uani 1 1 d . . . . .
H56 H 0.279641 0.689820 0.763265 0.028 Uiso 1 1 calc R U . . .
C57 C 0.26223(16) 0.58555(15) 0.80904(17) 0.0244(5) Uani 1 1 d . . . . .
H57 H 0.315501 0.572465 0.834484 0.029 Uiso 1 1 calc R U . . .
C58 C 0.18852(16) 0.54270(14) 0.80442(16) 0.0235(5) Uani 1 1 d . . . . .
H58 H 0.184006 0.496221 0.826543 0.028 Uiso 1 1 calc R U . . .
C59 C 0.12295(15) 0.58169(13) 0.76090(17) 0.0214(5) Uani 1 1 d . . . . .
H59 H 0.067009 0.565787 0.748576 0.026 Uiso 1 1 calc R U . . .
C60 C 0.15587(15) 0.64865(13) 0.73907(16) 0.0219(5) Uani 1 1 d . . . . .
H60 H 0.125677 0.685365 0.709655 0.026 Uiso 1 1 calc R U . . .
C61 C 0.43830(13) 0.41325(12) 0.55862(16) 0.0164(4) Uani 1 1 d . . . . .
C62 C 0.43991(14) 0.44607(12) 0.47222(17) 0.0193(5) Uani 1 1 d . . . . .
H62 H 0.413229 0.490105 0.464927 0.023 Uiso 1 1 calc R U . . .
C63 C 0.48011(16) 0.41520(13) 0.39632(17) 0.0242(5) Uani 1 1 d . . . . .
H63 H 0.481465 0.438612 0.338169 0.029 Uiso 1 1 calc R U . . .
C64 C 0.51805(16) 0.35053(14) 0.40554(19) 0.0256(5) Uani 1 1 d . . . . .
H64 H 0.544238 0.328956 0.353503 0.031 Uiso 1 1 calc R U . . .
C65 C 0.51759(16) 0.31728(13) 0.49152(19) 0.0263(5) Uani 1 1 d . . . . .
H65 H 0.543950 0.273076 0.498348 0.032 Uiso 1 1 calc R U . . .
C66 C 0.47863(15) 0.34864(12) 0.56740(18) 0.0215(5) Uani 1 1 d . . . . .
H66 H 0.479395 0.325904 0.626034 0.026 Uiso 1 1 calc R U . . .
C67 C 0.33339(14) 0.38693(12) 0.71613(16) 0.0179(4) Uani 1 1 d . . . . .
C68 C 0.29397(15) 0.33349(12) 0.66680(18) 0.0206(5) Uani 1 1 d . . . . .
H68 H 0.300841 0.330833 0.601311 0.025 Uiso 1 1 calc R U . . .
C69 C 0.24471(17) 0.28399(13) 0.7123(2) 0.0258(5) Uani 1 1 d . . . . .
H69 H 0.218228 0.247745 0.677927 0.031 Uiso 1 1 calc R U . . .
C70 C 0.23424(17) 0.28765(15) 0.8084(2) 0.0330(6) Uani 1 1 d . . . . .
H70 H 0.200509 0.253990 0.839660 0.040 Uiso 1 1 calc R U . . .
C71 C 0.27300(17) 0.34028(16) 0.85798(19) 0.0329(6) Uani 1 1 d . . . . .
H71 H 0.265728 0.342887 0.923425 0.040 Uiso 1 1 calc R U . . .
C72 C 0.32280(16) 0.38967(14) 0.81250(17) 0.0247(5) Uani 1 1 d . . . . .
H72 H 0.349739 0.425455 0.847260 0.030 Uiso 1 1 calc R U . . .
C73 C 0.43791(14) 0.63305(12) 0.65266(16) 0.0175(4) Uani 1 1 d . . . . .
H73A H 0.420600 0.601640 0.703823 0.021 Uiso 1 1 calc R U . . .
H73B H 0.420014 0.680960 0.668927 0.021 Uiso 1 1 calc R U . . .
C74 C 0.53383(15) 0.63073(13) 0.64135(18) 0.0236(5) Uani 1 1 d . . . . .
H74A H 0.551391 0.582560 0.626045 0.028 Uiso 1 1 calc R U . . .
H74B H 0.560940 0.643739 0.700928 0.028 Uiso 1 1 calc R U . . .
C75 C 0.49869(15) 0.66120(14) 0.45926(17) 0.0232(5) Uani 1 1 d . . . . .
H75A H 0.504895 0.692554 0.405056 0.028 Uiso 1 1 calc R U . . .
H75B H 0.514393 0.613574 0.439227 0.028 Uiso 1 1 calc R U . . .
C76 C 0.40652(15) 0.66145(12) 0.49104(16) 0.0190(4) Uani 1 1 d . . . . .
H76A H 0.390470 0.708651 0.512487 0.023 Uiso 1 1 calc R U . . .
H76B H 0.369010 0.648535 0.438623 0.023 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 2.043(2) . ?
Fe1 C10 2.048(2) . ?
Fe1 C4 2.048(2) . ?
Fe1 C9 2.049(2) . ?
Fe1 C5 2.049(2) . ?
Fe1 C8 2.050(2) . ?
Fe1 C7 2.051(2) . ?
Fe1 C2 2.052(2) . ?
Fe1 C1 2.063(2) . ?
Fe1 C6 2.064(2) . ?
P1 C2 1.815(2) . ?
P1 C17 1.837(2) . ?
P1 C11 1.837(2) . ?
S1 C25 1.812(3) . ?
S1 C24 1.817(3) . ?
N1 C1 1.410(3) . ?
N1 C23 1.445(3) . ?
N1 C26 1.456(3) . ?
C1 C5 1.428(3) . ?
C1 C2 1.442(3) . ?
C2 C3 1.435(3) . ?
C3 C4 1.423(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.421(4) . ?
C6 C10 1.426(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.433(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.428(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 C16 1.400(3) . ?
C12 C13 1.398(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.397(3) . ?
C17 C18 1.399(3) . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.505(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.503(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Fe2 C53 2.044(2) . ?
Fe2 C54 2.045(2) . ?
Fe2 C59 2.048(2) . ?
Fe2 C58 2.049(2) . ?
Fe2 C57 2.050(3) . ?
Fe2 C52 2.053(2) . ?
Fe2 C60 2.053(2) . ?
Fe2 C55 2.055(2) . ?
Fe2 C56 2.060(2) . ?
Fe2 C51 2.063(2) . ?
P2 C52 1.814(2) . ?
P2 C67 1.830(2) . ?
P2 C61 1.836(2) . ?
S2 C74 1.816(2) . ?
S2 C75 1.817(3) . ?
N2 C51 1.415(3) . ?
N2 C73 1.457(3) . ?
N2 C76 1.458(3) . ?
C51 C55 1.422(3) . ?
C51 C52 1.442(3) . ?
C52 C53 1.438(3) . ?
C53 C54 1.428(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.422(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.421(4) . ?
C56 C60 1.430(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.425(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.422(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.421(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.394(3) . ?
C61 C66 1.399(3) . ?
C62 C63 1.395(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.392(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.394(3) . ?
C67 C72 1.398(3) . ?
C68 C69 1.391(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.395(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.379(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.394(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.522(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.523(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 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
C3 Fe1 C10 148.34(9) . . ?
C3 Fe1 C4 40.72(9) . . ?
C10 Fe1 C4 115.89(10) . . ?
C3 Fe1 C9 115.25(10) . . ?
C10 Fe1 C9 40.50(10) . . ?
C4 Fe1 C9 106.19(10) . . ?
C3 Fe1 C5 68.63(9) . . ?
C10 Fe1 C5 108.01(10) . . ?
C4 Fe1 C5 40.65(9) . . ?
C9 Fe1 C5 127.96(10) . . ?
C3 Fe1 C8 106.93(10) . . ?
C10 Fe1 C8 68.41(10) . . ?
C4 Fe1 C8 127.61(9) . . ?
C9 Fe1 C8 40.76(10) . . ?
C5 Fe1 C8 166.09(10) . . ?
C3 Fe1 C7 129.65(10) . . ?
C10 Fe1 C7 68.31(10) . . ?
C4 Fe1 C7 167.11(10) . . ?
C9 Fe1 C7 68.53(10) . . ?
C5 Fe1 C7 151.71(10) . . ?
C8 Fe1 C7 40.91(10) . . ?
C3 Fe1 C2 41.02(8) . . ?
C10 Fe1 C2 169.52(9) . . ?
C4 Fe1 C2 68.84(9) . . ?
C9 Fe1 C2 149.22(10) . . ?
C5 Fe1 C2 68.97(9) . . ?
C8 Fe1 C2 116.97(10) . . ?
C7 Fe1 C2 109.27(10) . . ?
C3 Fe1 C1 68.65(8) . . ?
C10 Fe1 C1 130.35(10) . . ?
C4 Fe1 C1 68.36(9) . . ?
C9 Fe1 C1 167.33(10) . . ?
C5 Fe1 C1 40.65(9) . . ?
C8 Fe1 C1 151.51(10) . . ?
C7 Fe1 C1 119.19(9) . . ?
C2 Fe1 C1 41.03(8) . . ?
C3 Fe1 C6 168.96(10) . . ?
C10 Fe1 C6 40.58(10) . . ?
C4 Fe1 C6 150.03(10) . . ?
C9 Fe1 C6 68.21(10) . . ?
C5 Fe1 C6 118.34(10) . . ?
C8 Fe1 C6 68.34(10) . . ?
C7 Fe1 C6 40.41(10) . . ?
C2 Fe1 C6 131.14(10) . . ?
C1 Fe1 C6 110.40(9) . . ?
C2 P1 C17 100.31(10) . . ?
C2 P1 C11 101.28(10) . . ?
C17 P1 C11 103.11(11) . . ?
C25 S1 C24 97.91(12) . . ?
C1 N1 C23 119.35(18) . . ?
C1 N1 C26 117.75(18) . . ?
C23 N1 C26 115.04(19) . . ?
N1 C1 C5 126.8(2) . . ?
N1 C1 C2 124.84(19) . . ?
C5 C1 C2 107.99(19) . . ?
N1 C1 Fe1 132.76(15) . . ?
C5 C1 Fe1 69.18(13) . . ?
C2 C1 Fe1 69.09(12) . . ?
C3 C2 C1 107.17(19) . . ?
C3 C2 P1 127.85(17) . . ?
C1 C2 P1 124.98(16) . . ?
C3 C2 Fe1 69.15(12) . . ?
C1 C2 Fe1 69.88(12) . . ?
P1 C2 Fe1 125.78(12) . . ?
C4 C3 C2 108.38(19) . . ?
C4 C3 Fe1 69.85(13) . . ?
C2 C3 Fe1 69.83(12) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.1 . . ?
C3 C4 C5 108.27(19) . . ?
C3 C4 Fe1 69.43(13) . . ?
C5 C4 Fe1 69.71(13) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 108.2(2) . . ?
C4 C5 Fe1 69.63(13) . . ?
C1 C5 Fe1 70.18(13) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.9 . . ?
C7 C6 C10 107.9(2) . . ?
C7 C6 Fe1 69.34(14) . . ?
C10 C6 Fe1 69.12(14) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe1 C6 H6 127.0 . . ?
C6 C7 C8 108.1(2) . . ?
C6 C7 Fe1 70.25(14) . . ?
C8 C7 Fe1 69.51(14) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 107.6(2) . . ?
C9 C8 Fe1 69.56(14) . . ?
C7 C8 Fe1 69.59(14) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe1 C8 H8 126.2 . . ?
C10 C9 C8 108.1(2) . . ?
C10 C9 Fe1 69.72(14) . . ?
C8 C9 Fe1 69.68(14) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 108.3(2) . . ?
C9 C10 Fe1 69.78(14) . . ?
C6 C10 Fe1 70.29(14) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 125.7 . . ?
C12 C11 C16 118.7(2) . . ?
C12 C11 P1 121.00(18) . . ?
C16 C11 P1 119.66(18) . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 118.8(2) . . ?
C22 C17 P1 116.74(18) . . ?
C18 C17 P1 124.33(18) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
N1 C23 C24 111.7(2) . . ?
N1 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N1 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 S1 112.83(18) . . ?
C23 C24 H24A 109.0 . . ?
S1 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
S1 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 S1 112.71(18) . . ?
C26 C25 H25A 109.0 . . ?
S1 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
S1 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N1 C26 C25 111.0(2) . . ?
N1 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N1 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C53 Fe2 C54 40.88(9) . . ?
C53 Fe2 C59 114.19(10) . . ?
C54 Fe2 C59 107.44(10) . . ?
C53 Fe2 C58 107.38(10) . . ?
C54 Fe2 C58 130.08(10) . . ?
C59 Fe2 C58 40.60(10) . . ?
C53 Fe2 C57 130.97(10) . . ?
C54 Fe2 C57 169.56(11) . . ?
C59 Fe2 C57 68.40(10) . . ?
C58 Fe2 C57 40.70(11) . . ?
C53 Fe2 C52 41.10(8) . . ?
C54 Fe2 C52 68.87(8) . . ?
C59 Fe2 C52 146.88(9) . . ?
C58 Fe2 C52 115.35(10) . . ?
C57 Fe2 C52 109.01(9) . . ?
C53 Fe2 C60 146.70(9) . . ?
C54 Fe2 C60 115.36(9) . . ?
C59 Fe2 C60 40.55(10) . . ?
C58 Fe2 C60 68.18(10) . . ?
C57 Fe2 C60 68.21(10) . . ?
C52 Fe2 C60 171.55(9) . . ?
C53 Fe2 C55 68.70(9) . . ?
C54 Fe2 C55 40.60(9) . . ?
C59 Fe2 C55 130.76(9) . . ?
C58 Fe2 C55 169.23(10) . . ?
C57 Fe2 C55 149.19(10) . . ?
C52 Fe2 C55 68.81(8) . . ?
C60 Fe2 C55 109.19(9) . . ?
C53 Fe2 C56 170.58(10) . . ?
C54 Fe2 C56 148.24(10) . . ?
C59 Fe2 C56 68.41(10) . . ?
C58 Fe2 C56 68.27(11) . . ?
C57 Fe2 C56 40.44(11) . . ?
C52 Fe2 C56 132.16(9) . . ?
C60 Fe2 C56 40.70(10) . . ?
C55 Fe2 C56 117.09(10) . . ?
C53 Fe2 C51 68.71(9) . . ?
C54 Fe2 C51 68.19(9) . . ?
C59 Fe2 C51 170.23(9) . . ?
C58 Fe2 C51 148.80(10) . . ?
C57 Fe2 C51 117.42(9) . . ?
C52 Fe2 C51 41.01(8) . . ?
C60 Fe2 C51 132.34(9) . . ?
C55 Fe2 C51 40.39(8) . . ?
C56 Fe2 C51 110.35(9) . . ?
C52 P2 C67 100.28(10) . . ?
C52 P2 C61 100.74(10) . . ?
C67 P2 C61 102.09(11) . . ?
C74 S2 C75 97.99(11) . . ?
C51 N2 C73 118.30(17) . . ?
C51 N2 C76 117.05(18) . . ?
C73 N2 C76 113.58(18) . . ?
N2 C51 C55 127.5(2) . . ?
N2 C51 C52 123.76(19) . . ?
C55 C51 C52 108.29(19) . . ?
N2 C51 Fe2 133.10(15) . . ?
C55 C51 Fe2 69.48(13) . . ?
C52 C51 Fe2 69.11(12) . . ?
C53 C52 C51 107.18(19) . . ?
C53 C52 P2 128.72(17) . . ?
C51 C52 P2 124.07(16) . . ?
C53 C52 Fe2 69.13(12) . . ?
C51 C52 Fe2 69.88(12) . . ?
P2 C52 Fe2 127.49(11) . . ?
C54 C53 C52 107.90(19) . . ?
C54 C53 Fe2 69.60(13) . . ?
C52 C53 Fe2 69.78(12) . . ?
C54 C53 H53 126.1 . . ?
C52 C53 H53 126.1 . . ?
Fe2 C53 H53 126.1 . . ?
C55 C54 C53 108.48(19) . . ?
C55 C54 Fe2 70.07(13) . . ?
C53 C54 Fe2 69.53(13) . . ?
C55 C54 H54 125.8 . . ?
C53 C54 H54 125.8 . . ?
Fe2 C54 H54 126.2 . . ?
C51 C55 C54 108.15(19) . . ?
C51 C55 Fe2 70.12(12) . . ?
C54 C55 Fe2 69.34(13) . . ?
C51 C55 H55 125.9 . . ?
C54 C55 H55 125.9 . . ?
Fe2 C55 H55 126.2 . . ?
C57 C56 C60 107.6(2) . . ?
C57 C56 Fe2 69.39(14) . . ?
C60 C56 Fe2 69.37(14) . . ?
C57 C56 H56 126.2 . . ?
C60 C56 H56 126.2 . . ?
Fe2 C56 H56 126.6 . . ?
C56 C57 C58 108.2(2) . . ?
C56 C57 Fe2 70.17(14) . . ?
C58 C57 Fe2 69.60(14) . . ?
C56 C57 H57 125.9 . . ?
C58 C57 H57 125.9 . . ?
Fe2 C57 H57 125.9 . . ?
C59 C58 C57 108.0(2) . . ?
C59 C58 Fe2 69.70(14) . . ?
C57 C58 Fe2 69.70(14) . . ?
C59 C58 H58 126.0 . . ?
C57 C58 H58 126.0 . . ?
Fe2 C58 H58 126.2 . . ?
C60 C59 C58 107.9(2) . . ?
C60 C59 Fe2 69.89(13) . . ?
C58 C59 Fe2 69.70(13) . . ?
C60 C59 H59 126.0 . . ?
C58 C59 H59 126.0 . . ?
Fe2 C59 H59 125.9 . . ?
C59 C60 C56 108.2(2) . . ?
C59 C60 Fe2 69.56(14) . . ?
C56 C60 Fe2 69.93(13) . . ?
C59 C60 H60 125.9 . . ?
C56 C60 H60 125.9 . . ?
Fe2 C60 H60 126.2 . . ?
C62 C61 C66 118.2(2) . . ?
C62 C61 P2 121.13(17) . . ?
C66 C61 P2 120.38(18) . . ?
C61 C62 C63 121.0(2) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C64 C63 C62 120.1(2) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 119.6(2) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 120.1(2) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C61 120.9(2) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?
C68 C67 C72 118.7(2) . . ?
C68 C67 P2 123.65(18) . . ?
C72 C67 P2 117.61(19) . . ?
C69 C68 C67 120.8(2) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C68 C69 C70 119.9(3) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C71 C70 C69 119.8(2) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 120.3(3) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C72 C67 120.5(3) . . ?
C71 C72 H72 119.7 . . ?
C67 C72 H72 119.8 . . ?
N2 C73 C74 110.22(19) . . ?
N2 C73 H73A 109.6 . . ?
C74 C73 H73A 109.6 . . ?
N2 C73 H73B 109.6 . . ?
C74 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C73 C74 S2 112.01(17) . . ?
C73 C74 H74A 109.2 . . ?
S2 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
S2 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C76 C75 S2 112.07(17) . . ?
C76 C75 H75A 109.2 . . ?
S2 C75 H75A 109.2 . . ?
C76 C75 H75B 109.2 . . ?
S2 C75 H75B 109.2 . . ?
H75A C75 H75B 107.9 . . ?
N2 C76 C75 108.96(19) . . ?
N2 C76 H76A 109.9 . . ?
C75 C76 H76A 109.9 . . ?
N2 C76 H76B 109.9 . . ?
C75 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_dr603
_database_code_depnum_ccdc_archive 'CCDC 2517210'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Au Cl Fe N P S, 2(C H2 Cl2)'
_chemical_formula_sum            'C28 H30 Au Cl5 Fe N P S'
_chemical_formula_weight         873.62

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'
Au Au -2.0133 8.8022 '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'
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'
P P 0.1023 0.0942 '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                   9.5110(13)
_cell_length_b                   17.971(2)
_cell_length_c                   19.045(3)
_cell_angle_alpha                108.334(4)
_cell_angle_beta                 92.424(5)
_cell_angle_gamma                92.944(5)
_cell_volume                     3079.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4827
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.47

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    5.803
_shelx_estimated_absorpt_T_min   0.375
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.

;
_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            27727
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             27727
_reflns_number_gt                25127
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+10.7359P] 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         27727
_refine_ls_number_parameters     686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Au1 Au 0.25438(2) 0.32388(2) 0.41087(2) 0.02037(6) Uani 1 1 d . . . . .
Cl1 Cl 0.26012(19) 0.32645(10) 0.29125(8) 0.0328(3) Uani 1 1 d . . . . .
Fe1 Fe 0.00910(8) 0.16490(5) 0.48840(4) 0.01920(16) Uani 1 1 d . . . . .
P1 P 0.25113(15) 0.31970(8) 0.52651(8) 0.0175(3) Uani 1 1 d . . . . .
S1 S 0.49119(17) 0.08976(10) 0.27295(9) 0.0301(3) Uani 1 1 d . . . . .
N1 N 0.2922(5) 0.1483(3) 0.4074(3) 0.0203(10) Uani 1 1 d . . . . .
C1 C 0.2201(6) 0.1516(3) 0.4718(3) 0.0205(11) Uani 1 1 d . . . . .
C2 C 0.1974(6) 0.2239(3) 0.5297(3) 0.0196(11) Uani 1 1 d . . . . .
C3 C 0.1269(6) 0.2038(3) 0.5865(3) 0.0223(11) Uani 1 1 d . . . . .
H3 H 0.099920 0.239856 0.631373 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1039(7) 0.1207(4) 0.5646(3) 0.0266(13) Uani 1 1 d . . . . .
H4 H 0.058711 0.091702 0.592282 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1604(6) 0.0883(3) 0.4940(4) 0.0253(12) Uani 1 1 d . . . . .
H5 H 0.158670 0.033981 0.466459 0.030 Uiso 1 1 calc R U . . .
C6 C -0.1025(8) 0.1471(6) 0.3901(4) 0.046(2) Uani 1 1 d . . . . .
H6 H -0.065792 0.128080 0.342604 0.055 Uiso 1 1 calc R U . . .
C7 C -0.1041(8) 0.2245(5) 0.4323(6) 0.049(2) Uani 1 1 d . . . . .
H7 H -0.069032 0.268053 0.418549 0.059 Uiso 1 1 calc R U . . .
C8 C -0.1646(9) 0.2289(6) 0.4978(5) 0.059(3) Uani 1 1 d . . . . .
H8 H -0.177856 0.275671 0.536876 0.071 Uiso 1 1 calc R U . . .
C9 C -0.2020(8) 0.1542(8) 0.4966(5) 0.061(3) Uani 1 1 d . . . . .
H9 H -0.246336 0.140156 0.534810 0.073 Uiso 1 1 calc R U . . .
C10 C -0.1638(9) 0.1011(5) 0.4288(5) 0.053(2) Uani 1 1 d . . . . .
H10 H -0.177404 0.045451 0.413016 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4220(6) 0.3456(3) 0.5776(3) 0.0204(11) Uani 1 1 d . . . . .
C12 C 0.4817(7) 0.2970(4) 0.6131(3) 0.0257(12) Uani 1 1 d . . . . .
H12 H 0.435684 0.247538 0.609228 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6096(7) 0.3215(4) 0.6542(4) 0.0301(14) Uani 1 1 d . . . . .
H13 H 0.650857 0.288441 0.678540 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6765(7) 0.3925(4) 0.6602(4) 0.0314(14) Uani 1 1 d . . . . .
H14 H 0.764131 0.408257 0.688196 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6175(7) 0.4415(4) 0.6256(4) 0.0317(14) Uani 1 1 d . . . . .
H15 H 0.663243 0.491406 0.630870 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4912(7) 0.4178(3) 0.5832(4) 0.0272(13) Uani 1 1 d . . . . .
H16 H 0.452009 0.450692 0.558088 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1397(6) 0.3896(3) 0.5860(3) 0.0207(11) Uani 1 1 d . . . . .
C18 C 0.1560(6) 0.4082(3) 0.6632(3) 0.0229(12) Uani 1 1 d . . . . .
H18 H 0.220116 0.381320 0.684541 0.028 Uiso 1 1 calc R U . . .
C19 C 0.0791(7) 0.4654(4) 0.7081(3) 0.0269(13) Uani 1 1 d . . . . .
H19 H 0.088868 0.477203 0.760375 0.032 Uiso 1 1 calc R U . . .
C20 C -0.0125(7) 0.5060(3) 0.6771(4) 0.0278(13) Uani 1 1 d . . . . .
H20 H -0.062643 0.546749 0.708249 0.033 Uiso 1 1 calc R U . . .
C21 C -0.0306(7) 0.4870(4) 0.6013(4) 0.0296(14) Uani 1 1 d . . . . .
H21 H -0.095663 0.513556 0.580199 0.035 Uiso 1 1 calc R U . . .
C22 C 0.0457(7) 0.4292(4) 0.5554(4) 0.0253(12) Uani 1 1 d . . . . .
H22 H 0.033712 0.416840 0.503163 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2481(7) 0.0790(4) 0.3438(4) 0.0328(15) Uani 1 1 d . . . . .
H23A H 0.143807 0.071859 0.339294 0.039 Uiso 1 1 calc R U . . .
H23B H 0.284892 0.031772 0.352289 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3010(7) 0.0867(5) 0.2724(4) 0.0371(17) Uani 1 1 d . . . . .
H24A H 0.268122 0.135375 0.265202 0.045 Uiso 1 1 calc R U . . .
H24B H 0.260803 0.041649 0.230205 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5205(6) 0.1717(4) 0.3576(3) 0.0254(12) Uani 1 1 d . . . . .
H25A H 0.623068 0.181474 0.370843 0.031 Uiso 1 1 calc R U . . .
H25B H 0.485813 0.219329 0.349120 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4475(6) 0.1574(4) 0.4212(3) 0.0226(12) Uani 1 1 d . . . . .
H26A H 0.481019 0.109357 0.429365 0.027 Uiso 1 1 calc R U . . .
H26B H 0.472655 0.202088 0.466863 0.027 Uiso 1 1 calc R U . . .
Au2 Au 0.33525(2) 0.28854(2) 0.88980(2) 0.01971(6) Uani 1 1 d . . . . .
Cl2 Cl 0.3355(2) 0.26993(9) 0.76529(8) 0.0353(4) Uani 1 1 d . . . . .
Fe2 Fe 0.54662(8) 0.15472(5) 0.99276(4) 0.01726(16) Uani 1 1 d . . . . .
P2 P 0.33538(15) 0.30360(8) 1.01048(7) 0.0168(3) Uani 1 1 d . . . . .
S2 S 0.03378(16) 0.05968(10) 0.76949(9) 0.0286(3) Uani 1 1 d . . . . .
N2 N 0.2503(5) 0.1260(3) 0.9098(3) 0.0193(10) Uani 1 1 d . . . . .
C51 C 0.3323(6) 0.1381(3) 0.9770(3) 0.0181(10) Uani 1 1 d . . . . .
C52 C 0.3741(6) 0.2150(3) 1.0289(3) 0.0172(10) Uani 1 1 d . . . . .
C53 C 0.4523(6) 0.2039(3) 1.0900(3) 0.0198(11) Uani 1 1 d . . . . .
H53 H 0.492305 0.244303 1.132541 0.024 Uiso 1 1 calc R U . . .
C54 C 0.4596(6) 0.1212(3) 1.0760(3) 0.0216(11) Uani 1 1 d . . . . .
H54 H 0.505995 0.097245 1.107588 0.026 Uiso 1 1 calc R U . . .
C55 C 0.3857(6) 0.0811(3) 1.0069(3) 0.0202(11) Uani 1 1 d . . . . .
H55 H 0.373969 0.025706 0.984507 0.024 Uiso 1 1 calc R U . . .
C56 C 0.6234(7) 0.1593(4) 0.8959(3) 0.0284(13) Uani 1 1 d . . . . .
H56 H 0.569147 0.162046 0.853826 0.034 Uiso 1 1 calc R U . . .
C57 C 0.6815(6) 0.2239(4) 0.9559(4) 0.0266(13) Uani 1 1 d . . . . .
H57 H 0.671541 0.277786 0.961466 0.032 Uiso 1 1 calc R U . . .
C58 C 0.7561(7) 0.1950(4) 1.0059(4) 0.0301(14) Uani 1 1 d . . . . .
H58 H 0.805893 0.225953 1.050759 0.036 Uiso 1 1 calc R U . . .
C59 C 0.7444(6) 0.1114(4) 0.9780(4) 0.0275(13) Uani 1 1 d . . . . .
H59 H 0.784950 0.076872 1.000724 0.033 Uiso 1 1 calc R U . . .
C60 C 0.6613(6) 0.0889(4) 0.9100(4) 0.0278(13) Uani 1 1 d . . . . .
H60 H 0.635509 0.036629 0.879340 0.033 Uiso 1 1 calc R U . . .
C61 C 0.1651(6) 0.3294(3) 1.0483(3) 0.0205(11) Uani 1 1 d . . . . .
C62 C 0.0768(7) 0.3705(4) 1.0160(3) 0.0251(12) Uani 1 1 d . . . . .
H62 H 0.102438 0.381849 0.972636 0.030 Uiso 1 1 calc R U . . .
C63 C -0.0500(7) 0.3950(4) 1.0477(4) 0.0285(13) Uani 1 1 d . . . . .
H63 H -0.110258 0.423389 1.025972 0.034 Uiso 1 1 calc R U . . .
C64 C -0.0874(7) 0.3782(3) 1.1103(3) 0.0261(13) Uani 1 1 d . . . . .
H64 H -0.173923 0.394459 1.131333 0.031 Uiso 1 1 calc R U . . .
C65 C 0.0005(7) 0.3375(4) 1.1428(3) 0.0256(12) Uani 1 1 d . . . . .
H65 H -0.025196 0.326853 1.186527 0.031 Uiso 1 1 calc R U . . .
C66 C 0.1263(6) 0.3121(3) 1.1117(3) 0.0204(11) Uani 1 1 d . . . . .
H66 H 0.185460 0.283238 1.133417 0.024 Uiso 1 1 calc R U . . .
C67 C 0.4566(6) 0.3828(3) 1.0686(3) 0.0209(11) Uani 1 1 d . . . . .
C68 C 0.5449(6) 0.4239(3) 1.0351(3) 0.0206(11) Uani 1 1 d . . . . .
H68 H 0.548403 0.406662 0.982711 0.025 Uiso 1 1 calc R U . . .
C69 C 0.6277(6) 0.4897(3) 1.0774(4) 0.0261(13) Uani 1 1 d . . . . .
H69 H 0.688039 0.517100 1.053958 0.031 Uiso 1 1 calc R U . . .
C70 C 0.6228(7) 0.5156(4) 1.1536(4) 0.0291(14) Uani 1 1 d . . . . .
H70 H 0.677817 0.561545 1.182346 0.035 Uiso 1 1 calc R U . . .
C71 C 0.5380(7) 0.4748(4) 1.1879(4) 0.0287(13) Uani 1 1 d . . . . .
H71 H 0.537334 0.491613 1.240404 0.034 Uiso 1 1 calc R U . . .
C72 C 0.4534(6) 0.4090(3) 1.1459(3) 0.0236(12) Uani 1 1 d . . . . .
H72 H 0.393421 0.381842 1.169752 0.028 Uiso 1 1 calc R U . . .
C73 C 0.2807(6) 0.0557(4) 0.8502(3) 0.0268(13) Uani 1 1 d . . . . .
H73A H 0.236428 0.008684 0.859169 0.032 Uiso 1 1 calc R U . . .
H73B H 0.383849 0.050757 0.849730 0.032 Uiso 1 1 calc R U . . .
C74 C 0.2241(7) 0.0595(4) 0.7747(4) 0.0308(14) Uani 1 1 d . . . . .
H74A H 0.253636 0.013744 0.734816 0.037 Uiso 1 1 calc R U . . .
H74B H 0.265309 0.107765 0.766753 0.037 Uiso 1 1 calc R U . . .
C75 C 0.0189(6) 0.1406(4) 0.8535(3) 0.0254(12) Uani 1 1 d . . . . .
H75A H 0.057128 0.189789 0.846213 0.030 Uiso 1 1 calc R U . . .
H75B H -0.081985 0.146243 0.863363 0.030 Uiso 1 1 calc R U . . .
C76 C 0.0967(6) 0.1294(3) 0.9198(3) 0.0204(11) Uani 1 1 d . . . . .
H76A H 0.080402 0.173369 0.964731 0.024 Uiso 1 1 calc R U . . .
H76B H 0.059438 0.080000 0.927005 0.024 Uiso 1 1 calc R U . . .
C1S C 0.8067(12) 0.3358(6) 0.8401(5) 0.064(3) Uani 1 1 d . . . . .
H1S1 H 0.816188 0.314064 0.881648 0.077 Uiso 1 1 calc R U . . .
H1S2 H 0.724446 0.307469 0.807267 0.077 Uiso 1 1 calc R U . . .
Cl1S Cl 0.7762(3) 0.43608(16) 0.87544(14) 0.0682(7) Uani 1 1 d . . . . .
Cl2S Cl 0.9573(3) 0.31992(15) 0.79076(16) 0.0698(7) Uani 1 1 d . . . . .
C2S C 0.6473(9) 0.4005(4) 0.3417(4) 0.0402(17) Uani 1 1 d . . . . .
H2S1 H 0.545631 0.400913 0.328560 0.048 Uiso 1 1 calc R U . . .
H2S2 H 0.694737 0.450145 0.339826 0.048 Uiso 1 1 calc R U . . .
Cl3S Cl 0.7182(3) 0.32046(13) 0.27697(13) 0.0555(5) Uani 1 1 d . . . . .
Cl4S Cl 0.6693(3) 0.39523(12) 0.43229(11) 0.0502(5) Uani 1 1 d . . . . .
C3S C 1.0068(7) 0.1361(4) 0.1889(4) 0.0330(14) Uani 1 1 d . . . . .
H3S1 H 1.014421 0.096633 0.215086 0.040 Uiso 1 1 calc R U . . .
H3S2 H 1.060435 0.185044 0.219471 0.040 Uiso 1 1 calc R U . . .
Cl5S Cl 1.0811(2) 0.10109(13) 0.10210(11) 0.0483(5) Uani 1 1 d . . . . .
Cl6S Cl 0.8286(2) 0.15469(11) 0.17902(12) 0.0433(4) Uani 1 1 d . . . . .
C4S C 0.5402(8) 0.1061(4) 0.6834(4) 0.0389(16) Uani 1 1 d . . . . .
H4S1 H 0.483145 0.149923 0.709251 0.047 Uiso 1 1 calc R U . . .
H4S2 H 0.521514 0.062750 0.704153 0.047 Uiso 1 1 calc R U . . .
Cl7S Cl 0.7201(2) 0.13783(11) 0.69966(11) 0.0427(4) Uani 1 1 d . . . . .
Cl8S Cl 0.4879(2) 0.07343(13) 0.58826(12) 0.0503(5) 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
Au1 P1 2.2286(14) . ?
Au1 Cl1 2.2961(15) . ?
Fe1 C9 2.025(8) . ?
Fe1 C2 2.028(6) . ?
Fe1 C10 2.034(7) . ?
Fe1 C6 2.038(7) . ?
Fe1 C3 2.039(6) . ?
Fe1 C8 2.043(7) . ?
Fe1 C7 2.046(7) . ?
Fe1 C1 2.059(6) . ?
Fe1 C4 2.059(6) . ?
Fe1 C5 2.065(6) . ?
P1 C2 1.790(6) . ?
P1 C11 1.818(6) . ?
P1 C17 1.824(6) . ?
S1 C24 1.806(7) . ?
S1 C25 1.809(6) . ?
N1 C1 1.416(8) . ?
N1 C23 1.466(7) . ?
N1 C26 1.481(7) . ?
C1 C5 1.433(8) . ?
C1 C2 1.449(8) . ?
C2 C3 1.426(8) . ?
C3 C4 1.421(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.371(12) . ?
C6 C10 1.391(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.363(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(14) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.391(8) . ?
C11 C16 1.395(8) . ?
C12 C13 1.391(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.366(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.389(8) . ?
C17 C18 1.400(8) . ?
C18 C19 1.380(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.515(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.505(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Au2 P2 2.2280(14) . ?
Au2 Cl2 2.2884(15) . ?
Fe2 C57 2.036(6) . ?
Fe2 C52 2.036(5) . ?
Fe2 C56 2.037(6) . ?
Fe2 C51 2.040(6) . ?
Fe2 C60 2.044(6) . ?
Fe2 C53 2.052(6) . ?
Fe2 C55 2.053(6) . ?
Fe2 C54 2.055(6) . ?
Fe2 C58 2.062(6) . ?
Fe2 C59 2.069(6) . ?
P2 C52 1.787(5) . ?
P2 C67 1.820(6) . ?
P2 C61 1.823(6) . ?
S2 C75 1.808(6) . ?
S2 C74 1.809(6) . ?
N2 C51 1.421(7) . ?
N2 C73 1.460(7) . ?
N2 C76 1.483(7) . ?
C51 C55 1.424(8) . ?
C51 C52 1.447(7) . ?
C52 C53 1.427(8) . ?
C53 C54 1.431(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.421(8) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.418(9) . ?
C56 C60 1.433(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.404(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.424(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.420(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.390(8) . ?
C61 C66 1.397(8) . ?
C62 C63 1.401(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.375(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.391(8) . ?
C67 C72 1.400(8) . ?
C68 C69 1.386(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.379(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.537(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.510(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C1S Cl2S 1.732(10) . ?
C1S Cl1S 1.758(10) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl3S 1.760(8) . ?
C2S Cl4S 1.761(8) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S Cl6S 1.758(7) . ?
C3S Cl5S 1.766(7) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S Cl7S 1.759(8) . ?
C4S Cl8S 1.760(8) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 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
P1 Au1 Cl1 179.04(6) . . ?
C9 Fe1 C2 148.5(4) . . ?
C9 Fe1 C10 40.9(4) . . ?
C2 Fe1 C10 169.6(4) . . ?
C9 Fe1 C6 67.0(3) . . ?
C2 Fe1 C6 131.6(3) . . ?
C10 Fe1 C6 39.9(4) . . ?
C9 Fe1 C3 115.5(3) . . ?
C2 Fe1 C3 41.0(2) . . ?
C10 Fe1 C3 148.4(3) . . ?
C6 Fe1 C3 169.3(3) . . ?
C9 Fe1 C8 39.2(4) . . ?
C2 Fe1 C8 117.6(3) . . ?
C10 Fe1 C8 67.3(3) . . ?
C6 Fe1 C8 66.5(3) . . ?
C3 Fe1 C8 108.4(3) . . ?
C9 Fe1 C7 65.9(4) . . ?
C2 Fe1 C7 110.7(3) . . ?
C10 Fe1 C7 66.6(3) . . ?
C6 Fe1 C7 39.2(4) . . ?
C3 Fe1 C7 131.0(3) . . ?
C8 Fe1 C7 39.4(4) . . ?
C9 Fe1 C1 168.5(4) . . ?
C2 Fe1 C1 41.5(2) . . ?
C10 Fe1 C1 130.0(3) . . ?
C6 Fe1 C1 110.5(3) . . ?
C3 Fe1 C1 69.1(2) . . ?
C8 Fe1 C1 151.5(4) . . ?
C7 Fe1 C1 119.9(3) . . ?
C9 Fe1 C4 107.6(3) . . ?
C2 Fe1 C4 68.8(2) . . ?
C10 Fe1 C4 116.2(3) . . ?
C6 Fe1 C4 150.0(3) . . ?
C3 Fe1 C4 40.6(2) . . ?
C8 Fe1 C4 129.1(4) . . ?
C7 Fe1 C4 167.6(4) . . ?
C1 Fe1 C4 68.5(2) . . ?
C9 Fe1 C5 129.6(4) . . ?
C2 Fe1 C5 69.0(2) . . ?
C10 Fe1 C5 108.3(3) . . ?
C6 Fe1 C5 118.7(3) . . ?
C3 Fe1 C5 68.5(2) . . ?
C8 Fe1 C5 166.9(4) . . ?
C7 Fe1 C5 151.8(3) . . ?
C1 Fe1 C5 40.7(2) . . ?
C4 Fe1 C5 40.5(3) . . ?
C2 P1 C11 105.7(3) . . ?
C2 P1 C17 107.7(3) . . ?
C11 P1 C17 102.2(3) . . ?
C2 P1 Au1 112.33(19) . . ?
C11 P1 Au1 113.47(19) . . ?
C17 P1 Au1 114.6(2) . . ?
C24 S1 C25 95.4(3) . . ?
C1 N1 C23 113.4(5) . . ?
C1 N1 C26 112.9(4) . . ?
C23 N1 C26 111.6(4) . . ?
N1 C1 C5 128.9(5) . . ?
N1 C1 C2 123.9(5) . . ?
C5 C1 C2 107.2(5) . . ?
N1 C1 Fe1 128.3(4) . . ?
C5 C1 Fe1 69.9(3) . . ?
C2 C1 Fe1 68.1(3) . . ?
C3 C2 C1 107.8(5) . . ?
C3 C2 P1 128.2(4) . . ?
C1 C2 P1 123.9(4) . . ?
C3 C2 Fe1 69.9(3) . . ?
C1 C2 Fe1 70.4(3) . . ?
P1 C2 Fe1 125.1(3) . . ?
C4 C3 C2 108.4(5) . . ?
C4 C3 Fe1 70.5(3) . . ?
C2 C3 Fe1 69.1(3) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.2 . . ?
C3 C4 C5 108.3(5) . . ?
C3 C4 Fe1 68.9(3) . . ?
C5 C4 Fe1 69.9(3) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 126.8 . . ?
C4 C5 C1 108.3(5) . . ?
C4 C5 Fe1 69.6(3) . . ?
C1 C5 Fe1 69.5(3) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 126.7 . . ?
C7 C6 C10 108.4(7) . . ?
C7 C6 Fe1 70.7(5) . . ?
C10 C6 Fe1 69.9(4) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 125.2 . . ?
C6 C7 C8 109.0(7) . . ?
C6 C7 Fe1 70.0(4) . . ?
C8 C7 Fe1 70.2(5) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 107.9(7) . . ?
C9 C8 Fe1 69.7(5) . . ?
C7 C8 Fe1 70.5(4) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 125.4 . . ?
C8 C9 C10 108.6(8) . . ?
C8 C9 Fe1 71.1(5) . . ?
C10 C9 Fe1 69.9(5) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 124.8 . . ?
C6 C10 C9 106.1(8) . . ?
C6 C10 Fe1 70.2(4) . . ?
C9 C10 Fe1 69.2(4) . . ?
C6 C10 H10 127.0 . . ?
C9 C10 H10 127.0 . . ?
Fe1 C10 H10 125.3 . . ?
C12 C11 C16 119.8(6) . . ?
C12 C11 P1 121.7(5) . . ?
C16 C11 P1 118.5(5) . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.3(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 119.9(6) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C17 C18 119.5(5) . . ?
C22 C17 P1 120.1(4) . . ?
C18 C17 P1 120.3(4) . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.0(6) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
N1 C23 C24 111.7(6) . . ?
N1 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N1 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 S1 111.8(5) . . ?
C23 C24 H24A 109.3 . . ?
S1 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
S1 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 S1 112.5(4) . . ?
C26 C25 H25A 109.1 . . ?
S1 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
S1 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N1 C26 C25 111.9(5) . . ?
N1 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
N1 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
P2 Au2 Cl2 178.64(5) . . ?
C57 Fe2 C52 108.6(2) . . ?
C57 Fe2 C56 40.7(3) . . ?
C52 Fe2 C56 118.1(2) . . ?
C57 Fe2 C51 129.1(2) . . ?
C52 Fe2 C51 41.6(2) . . ?
C56 Fe2 C51 107.6(2) . . ?
C57 Fe2 C60 68.6(3) . . ?
C52 Fe2 C60 151.6(2) . . ?
C56 Fe2 C60 41.1(3) . . ?
C51 Fe2 C60 116.9(2) . . ?
C57 Fe2 C53 118.7(2) . . ?
C52 Fe2 C53 40.9(2) . . ?
C56 Fe2 C53 152.1(2) . . ?
C51 Fe2 C53 69.1(2) . . ?
C60 Fe2 C53 165.8(3) . . ?
C57 Fe2 C55 166.8(3) . . ?
C52 Fe2 C55 69.1(2) . . ?
C56 Fe2 C55 127.9(3) . . ?
C51 Fe2 C55 40.7(2) . . ?
C60 Fe2 C55 106.9(2) . . ?
C53 Fe2 C55 68.6(2) . . ?
C57 Fe2 C54 152.0(3) . . ?
C52 Fe2 C54 68.7(2) . . ?
C56 Fe2 C54 165.8(3) . . ?
C51 Fe2 C54 68.5(2) . . ?
C60 Fe2 C54 127.3(3) . . ?
C53 Fe2 C54 40.8(2) . . ?
C55 Fe2 C54 40.5(2) . . ?
C57 Fe2 C58 40.1(3) . . ?
C52 Fe2 C58 129.0(2) . . ?
C56 Fe2 C58 67.9(3) . . ?
C51 Fe2 C58 167.5(2) . . ?
C60 Fe2 C58 68.1(3) . . ?
C53 Fe2 C58 109.0(3) . . ?
C55 Fe2 C58 151.2(3) . . ?
C54 Fe2 C58 118.7(3) . . ?
C57 Fe2 C59 67.9(3) . . ?
C52 Fe2 C59 166.8(3) . . ?
C56 Fe2 C59 68.2(3) . . ?
C51 Fe2 C59 150.4(2) . . ?
C60 Fe2 C59 40.4(3) . . ?
C53 Fe2 C59 128.5(3) . . ?
C55 Fe2 C59 117.3(2) . . ?
C54 Fe2 C59 108.0(2) . . ?
C58 Fe2 C59 40.3(3) . . ?
C52 P2 C67 108.3(3) . . ?
C52 P2 C61 106.1(3) . . ?
C67 P2 C61 103.3(3) . . ?
C52 P2 Au2 111.43(18) . . ?
C67 P2 Au2 114.5(2) . . ?
C61 P2 Au2 112.64(19) . . ?
C75 S2 C74 97.1(3) . . ?
C51 N2 C73 114.1(5) . . ?
C51 N2 C76 113.2(4) . . ?
C73 N2 C76 111.2(4) . . ?
N2 C51 C55 128.7(5) . . ?
N2 C51 C52 123.6(5) . . ?
C55 C51 C52 107.7(5) . . ?
N2 C51 Fe2 126.9(4) . . ?
C55 C51 Fe2 70.1(3) . . ?
C52 C51 Fe2 69.1(3) . . ?
C53 C52 C51 107.7(5) . . ?
C53 C52 P2 130.0(4) . . ?
C51 C52 P2 122.2(4) . . ?
C53 C52 Fe2 70.2(3) . . ?
C51 C52 Fe2 69.4(3) . . ?
P2 C52 Fe2 123.4(3) . . ?
C52 C53 C54 107.9(5) . . ?
C52 C53 Fe2 69.0(3) . . ?
C54 C53 Fe2 69.7(3) . . ?
C52 C53 H53 126.1 . . ?
C54 C53 H53 126.1 . . ?
Fe2 C53 H53 126.8 . . ?
C55 C54 C53 108.5(5) . . ?
C55 C54 Fe2 69.7(3) . . ?
C53 C54 Fe2 69.5(3) . . ?
C55 C54 H54 125.8 . . ?
C53 C54 H54 125.8 . . ?
Fe2 C54 H54 126.6 . . ?
C54 C55 C51 108.3(5) . . ?
C54 C55 Fe2 69.8(3) . . ?
C51 C55 Fe2 69.1(3) . . ?
C54 C55 H55 125.9 . . ?
C51 C55 H55 125.9 . . ?
Fe2 C55 H55 126.8 . . ?
C57 C56 C60 107.6(6) . . ?
C57 C56 Fe2 69.6(3) . . ?
C60 C56 Fe2 69.7(4) . . ?
C57 C56 H56 126.2 . . ?
C60 C56 H56 126.2 . . ?
Fe2 C56 H56 126.1 . . ?
C58 C57 C56 108.5(6) . . ?
C58 C57 Fe2 71.0(4) . . ?
C56 C57 Fe2 69.7(4) . . ?
C58 C57 H57 125.7 . . ?
C56 C57 H57 125.7 . . ?
Fe2 C57 H57 125.2 . . ?
C57 C58 C59 108.3(6) . . ?
C57 C58 Fe2 69.0(4) . . ?
C59 C58 Fe2 70.1(4) . . ?
C57 C58 H58 125.8 . . ?
C59 C58 H58 125.8 . . ?
Fe2 C58 H58 126.7 . . ?
C60 C59 C58 107.8(6) . . ?
C60 C59 Fe2 68.9(3) . . ?
C58 C59 Fe2 69.6(4) . . ?
C60 C59 H59 126.1 . . ?
C58 C59 H59 126.1 . . ?
Fe2 C59 H59 127.0 . . ?
C59 C60 C56 107.7(6) . . ?
C59 C60 Fe2 70.7(4) . . ?
C56 C60 Fe2 69.2(3) . . ?
C59 C60 H60 126.2 . . ?
C56 C60 H60 126.2 . . ?
Fe2 C60 H60 125.5 . . ?
C62 C61 C66 119.9(5) . . ?
C62 C61 P2 119.5(5) . . ?
C66 C61 P2 120.6(4) . . ?
C61 C62 C63 119.8(6) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 120.1(6) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.3(6) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C64 C65 C66 120.3(6) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 119.6(5) . . ?
C65 C66 H66 120.2 . . ?
C61 C66 H66 120.2 . . ?
C68 C67 C72 118.8(5) . . ?
C68 C67 P2 119.0(4) . . ?
C72 C67 P2 121.9(5) . . ?
C69 C68 C67 120.7(5) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C70 C69 C68 120.2(6) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C71 C70 C69 120.0(6) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.3(6) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C67 120.1(6) . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
N2 C73 C74 110.8(5) . . ?
N2 C73 H73A 109.5 . . ?
C74 C73 H73A 109.5 . . ?
N2 C73 H73B 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
C73 C74 S2 111.4(5) . . ?
C73 C74 H74A 109.4 . . ?
S2 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
S2 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C76 C75 S2 112.5(4) . . ?
C76 C75 H75A 109.1 . . ?
S2 C75 H75A 109.1 . . ?
C76 C75 H75B 109.1 . . ?
S2 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
N2 C76 C75 111.2(5) . . ?
N2 C76 H76A 109.4 . . ?
C75 C76 H76A 109.4 . . ?
N2 C76 H76B 109.4 . . ?
C75 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
Cl2S C1S Cl1S 112.4(5) . . ?
Cl2S C1S H1S1 109.1 . . ?
Cl1S C1S H1S1 109.1 . . ?
Cl2S C1S H1S2 109.1 . . ?
Cl1S C1S H1S2 109.1 . . ?
H1S1 C1S H1S2 107.9 . . ?
Cl3S C2S Cl4S 111.3(4) . . ?
Cl3S C2S H2S1 109.4 . . ?
Cl4S C2S H2S1 109.4 . . ?
Cl3S C2S H2S2 109.4 . . ?
Cl4S C2S H2S2 109.4 . . ?
H2S1 C2S H2S2 108.0 . . ?
Cl6S C3S Cl5S 111.5(4) . . ?
Cl6S C3S H3S1 109.3 . . ?
Cl5S C3S H3S1 109.3 . . ?
Cl6S C3S H3S2 109.3 . . ?
Cl5S C3S H3S2 109.3 . . ?
H3S1 C3S H3S2 108.0 . . ?
Cl7S C4S Cl8S 112.0(4) . . ?
Cl7S C4S H4S1 109.2 . . ?
Cl8S C4S H4S1 109.2 . . ?
Cl7S C4S H4S2 109.2 . . ?
Cl8S C4S H4S2 109.2 . . ?
H4S1 C4S H4S2 107.9 . . ?

_refine_diff_density_max         2.330
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_dr501
_database_code_depnum_ccdc_archive 'CCDC 2517203'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Fe N O P'
_chemical_formula_sum            'C26 H26 Fe N O P'
_chemical_formula_weight         455.30

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.2006(17)
_cell_length_b                   14.2552(14)
_cell_length_c                   19.957(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4324.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9699
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      29.98

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.789
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
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            243017
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.209
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6300
_reflns_number_gt                5895
_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)+(0.0311P)²+2.0303P] 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         6300
_refine_ls_number_parameters     302
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.067
_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 0.77199(2) 0.69215(2) 0.67419(2) 0.01507(5) Uani 1 1 d . . . . .
P1 P 0.60687(2) 0.70608(2) 0.79435(2) 0.01655(6) Uani 1 1 d . . . . .
O1 O 0.46879(6) 0.82116(7) 0.54407(4) 0.0356(2) Uani 1 1 d . . . . .
N1 N 0.60504(6) 0.82235(6) 0.64318(4) 0.01932(16) Uani 1 1 d . . . . .
C1 C 0.68352(7) 0.80316(6) 0.67776(5) 0.01564(17) Uani 1 1 d . . . . .
C2 C 0.69256(6) 0.75867(6) 0.74284(4) 0.01528(16) Uani 1 1 d . . . . .
C3 C 0.78402(6) 0.76533(7) 0.76104(5) 0.01964(18) Uani 1 1 d . . . . .
H3 H 0.809221 0.742477 0.801424 0.024 Uiso 1 1 calc R U . . .
C4 C 0.83049(7) 0.81160(7) 0.70885(5) 0.02182(19) Uani 1 1 d . . . . .
H4 H 0.891639 0.825341 0.708457 0.026 Uiso 1 1 calc R U . . .
C5 C 0.76936(6) 0.83368(7) 0.65738(5) 0.01951(18) Uani 1 1 d . . . . .
H5 H 0.783086 0.863729 0.616194 0.023 Uiso 1 1 calc R U . . .
C6 C 0.72387(7) 0.56051(7) 0.65692(6) 0.0254(2) Uani 1 1 d . . . . .
H6 H 0.668263 0.537467 0.671111 0.030 Uiso 1 1 calc R U . . .
C7 C 0.80375(8) 0.55550(7) 0.69394(6) 0.0264(2) Uani 1 1 d . . . . .
H7 H 0.810952 0.528321 0.737055 0.032 Uiso 1 1 calc R U . . .
C8 C 0.87094(7) 0.59844(8) 0.65488(6) 0.0280(2) Uani 1 1 d . . . . .
H8 H 0.930905 0.605031 0.667435 0.034 Uiso 1 1 calc R U . . .
C9 C 0.83278(8) 0.62974(8) 0.59387(6) 0.0279(2) Uani 1 1 d . . . . .
H9 H 0.862593 0.660995 0.558484 0.033 Uiso 1 1 calc R U . . .
C10 C 0.74171(8) 0.60583(8) 0.59525(6) 0.0269(2) Uani 1 1 d . . . . .
H10 H 0.700196 0.618162 0.560771 0.032 Uiso 1 1 calc R U . . .
C11 C 0.56866(6) 0.80863(7) 0.84164(5) 0.01709(17) Uani 1 1 d . . . . .
C12 C 0.56417(7) 0.89658(7) 0.81081(5) 0.02058(18) Uani 1 1 d . . . . .
H12 H 0.588186 0.904809 0.767255 0.025 Uiso 1 1 calc R U . . .
C13 C 0.52482(7) 0.97233(8) 0.84328(6) 0.0265(2) Uani 1 1 d . . . . .
H13 H 0.521962 1.031699 0.821760 0.032 Uiso 1 1 calc R U . . .
C14 C 0.48975(8) 0.96109(9) 0.90713(6) 0.0291(2) Uani 1 1 d . . . . .
H14 H 0.463373 1.012792 0.929457 0.035 Uiso 1 1 calc R U . . .
C15 C 0.49345(7) 0.87395(9) 0.93812(6) 0.0278(2) Uani 1 1 d . . . . .
H15 H 0.469546 0.866153 0.981747 0.033 Uiso 1 1 calc R U . . .
C16 C 0.53191(7) 0.79810(8) 0.90566(5) 0.02255(19) Uani 1 1 d . . . . .
H16 H 0.533326 0.738564 0.927026 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6683(3) 0.6339(2) 0.8529(2) 0.0188(7) Uani 0.528(14) 1 d G U P A 1
C18 C 0.7175(3) 0.6707(3) 0.90535(18) 0.0218(6) Uani 0.528(14) 1 d G U P A 1
H18 H 0.716054 0.736092 0.914389 0.026 Uiso 0.528(14) 1 calc R U P A 1
C19 C 0.7690(2) 0.6117(4) 0.94460(17) 0.0273(8) Uani 0.528(14) 1 d G U P A 1
H19 H 0.802705 0.636827 0.980455 0.033 Uiso 0.528(14) 1 calc R U P A 1
C20 C 0.7712(2) 0.5160(4) 0.9314(2) 0.0315(10) Uani 0.528(14) 1 d G U P A 1
H20 H 0.806378 0.475710 0.958194 0.038 Uiso 0.528(14) 1 calc R U P A 1
C21 C 0.7219(2) 0.4793(3) 0.8789(3) 0.0333(9) Uani 0.528(14) 1 d G U P A 1
H21 H 0.723399 0.413856 0.869867 0.040 Uiso 0.528(14) 1 calc R U P A 1
C22 C 0.6704(3) 0.5382(2) 0.8397(2) 0.0239(7) Uani 0.528(14) 1 d G U P A 1
H22 H 0.636747 0.513120 0.803800 0.029 Uiso 0.528(14) 1 calc R U P A 1
C17A C 0.6769(3) 0.6476(3) 0.8603(2) 0.0198(8) Uani 0.472(14) 1 d G U P A 2
C18A C 0.7231(3) 0.6947(4) 0.9102(2) 0.0209(7) Uani 0.472(14) 1 d G U P A 2
H18A H 0.718761 0.760959 0.913801 0.025 Uiso 0.472(14) 1 calc R U P A 2
C19A C 0.7755(2) 0.6447(5) 0.9547(2) 0.0282(9) Uani 0.472(14) 1 d G U P A 2
H19A H 0.806975 0.676876 0.988811 0.034 Uiso 0.472(14) 1 calc R U P A 2
C20A C 0.7817(2) 0.5477(5) 0.9494(3) 0.0374(11) Uani 0.472(14) 1 d G U P A 2
H20A H 0.817561 0.513597 0.979844 0.045 Uiso 0.472(14) 1 calc R U P A 2
C21A C 0.7356(3) 0.5007(4) 0.8995(3) 0.0398(11) Uani 0.472(14) 1 d G U P A 2
H21A H 0.739935 0.434398 0.895868 0.048 Uiso 0.472(14) 1 calc R U P A 2
C22A C 0.6832(3) 0.5506(3) 0.8550(3) 0.0311(8) Uani 0.472(14) 1 d G U P A 2
H22A H 0.651719 0.518479 0.820858 0.037 Uiso 0.472(14) 1 calc R U P A 2
C23 C 0.61741(8) 0.86528(7) 0.57722(5) 0.0252(2) Uani 1 1 d . . . . .
H23A H 0.645000 0.819399 0.546470 0.030 Uiso 1 1 calc R U . . .
H23B H 0.657212 0.919972 0.581198 0.030 Uiso 1 1 calc R U . . .
C24 C 0.53001(10) 0.89649(9) 0.54894(6) 0.0377(3) Uani 1 1 d . . . . .
H24A H 0.505073 0.946087 0.578001 0.045 Uiso 1 1 calc R U . . .
H24B H 0.539400 0.923754 0.503876 0.045 Uiso 1 1 calc R U . . .
C25 C 0.45600(8) 0.78163(11) 0.60890(6) 0.0358(3) Uani 1 1 d . . . . .
H25A H 0.413394 0.729274 0.605836 0.043 Uiso 1 1 calc R U . . .
H25B H 0.430951 0.829789 0.639121 0.043 Uiso 1 1 calc R U . . .
C26 C 0.54145(7) 0.74583(9) 0.63790(6) 0.0274(2) Uani 1 1 d . . . . .
H26A H 0.530627 0.718729 0.682826 0.033 Uiso 1 1 calc R U . . .
H26B H 0.565490 0.695785 0.608792 0.033 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 2.0312(10) . ?
Fe1 C4 2.0417(10) . ?
Fe1 C6 2.0434(11) . ?
Fe1 C7 2.0452(11) . ?
Fe1 C5 2.0456(10) . ?
Fe1 C8 2.0482(11) . ?
Fe1 C10 2.0514(11) . ?
Fe1 C9 2.0530(11) . ?
Fe1 C2 2.0578(9) . ?
Fe1 C1 2.0780(9) . ?
P1 C17 1.815(2) . ?
P1 C2 1.8208(9) . ?
P1 C11 1.8344(10) . ?
P1 C17A 1.887(3) . ?
O1 C24 1.4242(18) . ?
O1 C25 1.4246(15) . ?
N1 C1 1.4051(13) . ?
N1 C26 1.4613(14) . ?
N1 C23 1.4638(13) . ?
C1 C5 1.4343(13) . ?
C1 C2 1.4518(12) . ?
C2 C3 1.4401(13) . ?
C3 C4 1.4207(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.4205(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4163(17) . ?
C6 C7 1.4231(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.4230(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.4207(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.4259(17) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3982(14) . ?
C11 C16 1.4025(14) . ?
C12 C13 1.3942(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.3905(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.3888(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.3894(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23 C24 1.5105(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5108(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
C3 Fe1 C4 40.83(4) . . ?
C3 Fe1 C6 130.38(5) . . ?
C4 Fe1 C6 168.23(5) . . ?
C3 Fe1 C7 107.67(5) . . ?
C4 Fe1 C7 128.77(5) . . ?
C6 Fe1 C7 40.74(5) . . ?
C3 Fe1 C5 68.60(4) . . ?
C4 Fe1 C5 40.67(4) . . ?
C6 Fe1 C5 150.58(5) . . ?
C7 Fe1 C5 167.31(4) . . ?
C3 Fe1 C8 115.43(5) . . ?
C4 Fe1 C8 106.73(5) . . ?
C6 Fe1 C8 68.42(4) . . ?
C7 Fe1 C8 40.69(5) . . ?
C5 Fe1 C8 128.81(4) . . ?
C3 Fe1 C10 169.61(5) . . ?
C4 Fe1 C10 149.12(5) . . ?
C6 Fe1 C10 40.47(5) . . ?
C7 Fe1 C10 68.26(5) . . ?
C5 Fe1 C10 117.47(5) . . ?
C8 Fe1 C10 68.23(5) . . ?
C3 Fe1 C9 148.03(5) . . ?
C4 Fe1 C9 115.47(4) . . ?
C6 Fe1 C9 68.37(5) . . ?
C7 Fe1 C9 68.38(5) . . ?
C5 Fe1 C9 107.95(4) . . ?
C8 Fe1 C9 40.53(5) . . ?
C10 Fe1 C9 40.66(5) . . ?
C3 Fe1 C2 41.24(4) . . ?
C4 Fe1 C2 69.24(4) . . ?
C6 Fe1 C2 108.99(4) . . ?
C7 Fe1 C2 116.69(4) . . ?
C5 Fe1 C2 69.10(4) . . ?
C8 Fe1 C2 148.95(5) . . ?
C10 Fe1 C2 131.00(4) . . ?
C9 Fe1 C2 169.63(5) . . ?
C3 Fe1 C1 68.77(4) . . ?
C4 Fe1 C1 68.60(4) . . ?
C6 Fe1 C1 118.26(4) . . ?
C7 Fe1 C1 150.63(4) . . ?
C5 Fe1 C1 40.70(4) . . ?
C8 Fe1 C1 168.07(4) . . ?
C10 Fe1 C1 109.75(4) . . ?
C9 Fe1 C1 130.40(4) . . ?
C2 Fe1 C1 41.10(3) . . ?
C17 P1 C2 103.23(16) . . ?
C17 P1 C11 106.46(14) . . ?
C2 P1 C11 100.88(4) . . ?
C2 P1 C17A 99.88(18) . . ?
C11 P1 C17A 99.90(16) . . ?
C24 O1 C25 108.99(9) . . ?
C1 N1 C26 116.86(8) . . ?
C1 N1 C23 114.46(9) . . ?
C26 N1 C23 109.41(8) . . ?
N1 C1 C5 125.03(9) . . ?
N1 C1 C2 127.21(8) . . ?
C5 C1 C2 107.47(9) . . ?
N1 C1 Fe1 132.91(7) . . ?
C5 C1 Fe1 68.44(6) . . ?
C2 C1 Fe1 68.70(5) . . ?
C3 C2 C1 106.75(8) . . ?
C3 C2 P1 125.13(7) . . ?
C1 C2 P1 128.11(7) . . ?
C3 C2 Fe1 68.39(5) . . ?
C1 C2 Fe1 70.20(5) . . ?
P1 C2 Fe1 127.29(5) . . ?
C4 C3 C2 109.01(9) . . ?
C4 C3 Fe1 69.98(6) . . ?
C2 C3 Fe1 70.37(5) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe1 C3 H3 125.7 . . ?
C5 C4 C3 107.93(9) . . ?
C5 C4 Fe1 69.81(6) . . ?
C3 C4 Fe1 69.19(6) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.5 . . ?
C4 C5 C1 108.83(9) . . ?
C4 C5 Fe1 69.52(6) . . ?
C1 C5 Fe1 70.86(5) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 125.6 . . ?
C10 C6 C7 108.10(10) . . ?
C10 C6 Fe1 70.07(6) . . ?
C7 C6 Fe1 69.70(6) . . ?
C10 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
Fe1 C6 H6 125.9 . . ?
C8 C7 C6 107.84(11) . . ?
C8 C7 Fe1 69.77(6) . . ?
C6 C7 Fe1 69.56(6) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.15(10) . . ?
C9 C8 Fe1 69.92(6) . . ?
C7 C8 Fe1 69.55(6) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C10 107.74(10) . . ?
C8 C9 Fe1 69.55(6) . . ?
C10 C9 Fe1 69.61(6) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.3 . . ?
C6 C10 C9 108.16(10) . . ?
C6 C10 Fe1 69.46(6) . . ?
C9 C10 Fe1 69.73(6) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe1 C10 H10 126.5 . . ?
C12 C11 C16 118.52(9) . . ?
C12 C11 P1 120.24(7) . . ?
C16 C11 P1 120.63(8) . . ?
C13 C12 C11 120.72(10) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.08(11) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.71(10) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.37(10) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.60(10) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 P1 123.27(16) . . ?
C22 C17 P1 116.51(16) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A P1 124.82(19) . . ?
C22A C17A P1 115.14(19) . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
N1 C23 C24 110.25(10) . . ?
N1 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N1 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O1 C24 C23 112.22(10) . . ?
O1 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
O1 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O1 C25 C26 111.36(10) . . ?
O1 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O1 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C26 C25 110.14(10) . . ?
N1 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
N1 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_dr96_sq
_database_code_depnum_ccdc_archive 'CCDC 2517208'
loop_
_audit_author_name
_audit_author_address
'Petr Stepnicka'
;Charles University, Faculty of Science
Czech Republic
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38 Au Cl Fe N O P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C26.50 H39 Au Cl2 Fe N O P'
_chemical_formula_weight         742.27

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'
Au Au -2.0133 8.8022 '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'
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'

_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                   10.5333(3)
_cell_length_b                   11.7347(4)
_cell_length_c                   13.1950(4)
_cell_angle_alpha                99.3590(10)
_cell_angle_beta                 104.1670(10)
_cell_angle_gamma                114.4370(10)
_cell_volume                     1373.87(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9513
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    6.134
_shelx_estimated_absorpt_T_min   0.389
_shelx_estimated_absorpt_T_max   0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.67
_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            30432
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.998
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6283
_reflns_number_gt                6155
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.5.0.27 Release'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT, VERSION 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)+(0.0110P)²+0.8830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmapd
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6283
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0127
_refine_ls_wR_factor_ref         0.0304
_refine_ls_wR_factor_gt          0.0303
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Au1 Au 0.38207(2) 0.76201(2) 0.52121(2) 0.01969(2) Uani 1 1 d . . . . .
Cl1 Cl 0.42533(6) 0.77080(6) 0.70175(4) 0.04998(16) Uani 1 1 d . . . . .
Fe1 Fe 0.08741(2) 0.41420(2) 0.31796(2) 0.01365(4) Uani 1 1 d . . . . .
P1 P 0.32836(4) 0.73185(4) 0.34102(3) 0.01389(7) Uani 1 1 d . . . . .
O1 O 0.28726(16) 0.35955(13) -0.05409(10) 0.0291(3) Uani 1 1 d . . . . .
N1 N 0.21173(15) 0.45148(13) 0.12438(11) 0.0154(3) Uani 1 1 d . . . . .
C1 C 0.11770(17) 0.46593(15) 0.18061(12) 0.0144(3) Uani 1 1 d . . . . .
C2 C 0.15840(16) 0.57962(14) 0.26919(12) 0.0133(3) Uani 1 1 d . . . . .
C3 C 0.02810(17) 0.55475(15) 0.29812(13) 0.0148(3) Uani 1 1 d . . . . .
H3 H 0.021900 0.612448 0.353896 0.018 Uiso 1 1 calc R U . . .
C4 C -0.08945(17) 0.43004(15) 0.22973(13) 0.0173(3) Uani 1 1 d . . . . .
H4 H -0.187422 0.390046 0.231724 0.021 Uiso 1 1 calc R U . . .
C5 C -0.03476(17) 0.37558(15) 0.15781(13) 0.0170(3) Uani 1 1 d . . . . .
H5 H -0.090434 0.292569 0.103355 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2029(2) 0.31595(17) 0.36760(14) 0.0229(3) Uani 1 1 d . . . . .
H6 H 0.263924 0.295345 0.333951 0.027 Uiso 1 1 calc R U . . .
C7 C 0.25044(19) 0.43121(17) 0.45234(14) 0.0214(3) Uani 1 1 d . . . . .
H7 H 0.349078 0.501544 0.485328 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1252(2) 0.42366(17) 0.47965(14) 0.0221(3) Uani 1 1 d . . . . .
H8 H 0.125356 0.487978 0.533765 0.027 Uiso 1 1 calc R U . . .
C9 C -0.0002(2) 0.30269(17) 0.41150(15) 0.0238(4) Uani 1 1 d . . . . .
H9 H -0.098633 0.271587 0.412416 0.029 Uiso 1 1 calc R U . . .
C10 C 0.0475(2) 0.23638(17) 0.34169(15) 0.0248(4) Uani 1 1 d . . . . .
H10 H -0.013611 0.153573 0.287357 0.030 Uiso 1 1 calc R U . . .
C11 C 0.29223(17) 0.85997(15) 0.29778(14) 0.0178(3) Uani 1 1 d . . . . .
H11 H 0.389279 0.942688 0.327325 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2347(2) 0.83171(16) 0.17333(14) 0.0225(3) Uani 1 1 d . . . . .
H12A H 0.141089 0.747675 0.140636 0.027 Uiso 1 1 calc R U . . .
H12B H 0.308571 0.822824 0.143097 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2066(2) 0.94196(17) 0.14235(16) 0.0276(4) Uani 1 1 d . . . . .
H13A H 0.302698 1.023212 0.166208 0.033 Uiso 1 1 calc R U . . .
H13B H 0.161622 0.917444 0.061721 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1035(2) 0.96812(18) 0.19517(17) 0.0312(4) Uani 1 1 d . . . . .
H14A H 0.092969 1.043257 0.177375 0.037 Uiso 1 1 calc R U . . .
H14B H 0.003710 0.890260 0.165196 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1651(2) 0.99823(17) 0.31898(17) 0.0282(4) Uani 1 1 d . . . . .
H15A H 0.095557 1.012269 0.351562 0.034 Uiso 1 1 calc R U . . .
H15B H 0.261544 1.079819 0.349564 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1868(2) 0.88563(16) 0.34872(16) 0.0241(4) Uani 1 1 d . . . . .
H16A H 0.089441 0.805295 0.322025 0.029 Uiso 1 1 calc R U . . .
H16B H 0.228440 0.907536 0.429370 0.029 Uiso 1 1 calc R U . . .
C17 C 0.47693(17) 0.72703(15) 0.29535(13) 0.0161(3) Uani 1 1 d . . . . .
H17 H 0.439699 0.698851 0.213451 0.019 Uiso 1 1 calc R U . . .
C18 C 0.52027(17) 0.62770(16) 0.33428(13) 0.0176(3) Uani 1 1 d . . . . .
H18A H 0.554921 0.652618 0.415277 0.021 Uiso 1 1 calc R U . . .
H18B H 0.432243 0.539563 0.305450 0.021 Uiso 1 1 calc R U . . .
C19 C 0.64338(19) 0.62359(19) 0.29485(15) 0.0245(4) Uani 1 1 d . . . . .
H19A H 0.670908 0.559880 0.321368 0.029 Uiso 1 1 calc R U . . .
H19B H 0.606499 0.593657 0.213780 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7793(2) 0.7574(2) 0.33609(19) 0.0356(5) Uani 1 1 d . . . . .
H20A H 0.855714 0.753056 0.306726 0.043 Uiso 1 1 calc R U . . .
H20B H 0.821719 0.783942 0.417015 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7392(2) 0.8592(2) 0.3007(2) 0.0360(5) Uani 1 1 d . . . . .
H21A H 0.708479 0.838130 0.219993 0.043 Uiso 1 1 calc R U . . .
H21B H 0.828132 0.946706 0.332773 0.043 Uiso 1 1 calc R U . . .
C22 C 0.61359(19) 0.86358(17) 0.33672(16) 0.0259(4) Uani 1 1 d . . . . .
H22A H 0.585749 0.925750 0.307502 0.031 Uiso 1 1 calc R U . . .
H22B H 0.648351 0.895427 0.417671 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1873(2) 0.31624(16) 0.09058(15) 0.0233(3) Uani 1 1 d . . . . .
H23A H 0.085365 0.258763 0.037124 0.028 Uiso 1 1 calc R U . . .
H23B H 0.197691 0.283379 0.155032 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2998(2) 0.31310(19) 0.03924(15) 0.0277(4) Uani 1 1 d . . . . .
H24A H 0.401250 0.368394 0.093849 0.033 Uiso 1 1 calc R U . . .
H24B H 0.283858 0.222112 0.017116 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3087(2) 0.49013(18) -0.02365(14) 0.0245(4) Uani 1 1 d . . . . .
H25A H 0.298381 0.520954 -0.089244 0.029 Uiso 1 1 calc R U . . .
H25B H 0.410598 0.548649 0.029437 0.029 Uiso 1 1 calc R U . . .
C26 C 0.19677(18) 0.49782(16) 0.02719(13) 0.0180(3) Uani 1 1 d . . . . .
H26A H 0.214632 0.589503 0.048408 0.022 Uiso 1 1 calc R U . . .
H26B H 0.094732 0.442811 -0.026710 0.022 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
Au1 P1 2.2362(4) . ?
Au1 Cl1 2.2898(5) . ?
Fe1 C3 2.0228(15) . ?
Fe1 C4 2.0385(16) . ?
Fe1 C9 2.0423(16) . ?
Fe1 C10 2.0445(16) . ?
Fe1 C2 2.0451(15) . ?
Fe1 C8 2.0478(16) . ?
Fe1 C5 2.0499(16) . ?
Fe1 C1 2.0580(15) . ?
Fe1 C7 2.0600(17) . ?
Fe1 C6 2.0623(16) . ?
P1 C2 1.8075(15) . ?
P1 C17 1.8273(16) . ?
P1 C11 1.8376(16) . ?
O1 C24 1.425(2) . ?
O1 C25 1.425(2) . ?
N1 C1 1.4206(19) . ?
N1 C23 1.469(2) . ?
N1 C26 1.471(2) . ?
C1 C5 1.430(2) . ?
C1 C2 1.451(2) . ?
C2 C3 1.441(2) . ?
C3 C4 1.419(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.416(2) . ?
C6 C10 1.423(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.531(2) . ?
C11 C16 1.533(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.536(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.525(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.533(2) . ?
C17 C22 1.536(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.526(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.514(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.528(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.512(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
P1 Au1 Cl1 174.338(18) . . ?
C3 Fe1 C4 40.90(6) . . ?
C3 Fe1 C9 116.92(7) . . ?
C4 Fe1 C9 102.25(7) . . ?
C3 Fe1 C10 152.40(7) . . ?
C4 Fe1 C10 117.53(7) . . ?
C9 Fe1 C10 40.74(7) . . ?
C3 Fe1 C2 41.48(6) . . ?
C4 Fe1 C2 69.47(6) . . ?
C9 Fe1 C2 154.71(7) . . ?
C10 Fe1 C2 164.25(7) . . ?
C3 Fe1 C8 105.15(7) . . ?
C4 Fe1 C8 120.31(7) . . ?
C9 Fe1 C8 40.67(7) . . ?
C10 Fe1 C8 68.43(7) . . ?
C2 Fe1 C8 121.74(7) . . ?
C3 Fe1 C5 68.61(6) . . ?
C4 Fe1 C5 40.64(6) . . ?
C9 Fe1 C5 120.81(7) . . ?
C10 Fe1 C5 106.32(7) . . ?
C2 Fe1 C5 69.10(6) . . ?
C8 Fe1 C5 157.01(7) . . ?
C3 Fe1 C1 69.31(6) . . ?
C4 Fe1 C1 68.97(6) . . ?
C9 Fe1 C1 159.40(7) . . ?
C10 Fe1 C1 125.51(7) . . ?
C2 Fe1 C1 41.40(6) . . ?
C8 Fe1 C1 159.79(7) . . ?
C5 Fe1 C1 40.74(6) . . ?
C3 Fe1 C7 125.40(7) . . ?
C4 Fe1 C7 159.08(7) . . ?
C9 Fe1 C7 68.13(7) . . ?
C10 Fe1 C7 68.02(7) . . ?
C2 Fe1 C7 110.90(7) . . ?
C8 Fe1 C7 40.53(7) . . ?
C5 Fe1 C7 160.21(7) . . ?
C1 Fe1 C7 126.05(6) . . ?
C3 Fe1 C6 163.85(7) . . ?
C4 Fe1 C6 155.23(7) . . ?
C9 Fe1 C6 68.21(7) . . ?
C10 Fe1 C6 40.55(7) . . ?
C2 Fe1 C6 128.50(7) . . ?
C8 Fe1 C6 68.08(7) . . ?
C5 Fe1 C6 123.37(7) . . ?
C1 Fe1 C6 111.68(6) . . ?
C7 Fe1 C6 40.17(7) . . ?
C2 P1 C17 109.44(7) . . ?
C2 P1 C11 105.79(7) . . ?
C17 P1 C11 107.58(7) . . ?
C2 P1 Au1 108.76(5) . . ?
C17 P1 Au1 112.35(5) . . ?
C11 P1 Au1 112.67(5) . . ?
C24 O1 C25 110.04(13) . . ?
C1 N1 C23 113.56(13) . . ?
C1 N1 C26 111.97(12) . . ?
C23 N1 C26 108.49(12) . . ?
N1 C1 C5 126.94(14) . . ?
N1 C1 C2 125.54(13) . . ?
C5 C1 C2 107.47(13) . . ?
N1 C1 Fe1 129.31(11) . . ?
C5 C1 Fe1 69.32(9) . . ?
C2 C1 Fe1 68.82(8) . . ?
C3 C2 C1 106.76(13) . . ?
C3 C2 P1 119.97(11) . . ?
C1 C2 P1 133.26(11) . . ?
C3 C2 Fe1 68.43(8) . . ?
C1 C2 Fe1 69.78(8) . . ?
P1 C2 Fe1 126.57(8) . . ?
C4 C3 C2 108.90(13) . . ?
C4 C3 Fe1 70.14(9) . . ?
C2 C3 Fe1 70.09(8) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 107.91(13) . . ?
C3 C4 Fe1 68.96(9) . . ?
C5 C4 Fe1 70.11(9) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.5 . . ?
C4 C5 C1 108.95(14) . . ?
C4 C5 Fe1 69.25(9) . . ?
C1 C5 Fe1 69.94(9) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe1 C5 H5 126.9 . . ?
C7 C6 C10 107.95(15) . . ?
C7 C6 Fe1 69.83(9) . . ?
C10 C6 Fe1 69.05(9) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe1 C6 H6 126.7 . . ?
C6 C7 C8 108.30(16) . . ?
C6 C7 Fe1 70.01(10) . . ?
C8 C7 Fe1 69.27(9) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe1 C7 H7 126.4 . . ?
C9 C8 C7 107.78(15) . . ?
C9 C8 Fe1 69.46(10) . . ?
C7 C8 Fe1 70.20(9) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 108.02(15) . . ?
C8 C9 Fe1 69.87(9) . . ?
C10 C9 Fe1 69.71(9) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 107.95(16) . . ?
C9 C10 Fe1 69.55(9) . . ?
C6 C10 Fe1 70.40(9) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 125.6 . . ?
C12 C11 C16 110.92(14) . . ?
C12 C11 P1 113.60(11) . . ?
C16 C11 P1 110.80(11) . . ?
C12 C11 H11 107.0 . . ?
C16 C11 H11 107.0 . . ?
P1 C11 H11 107.0 . . ?
C11 C12 C13 111.17(14) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.71(16) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 110.61(15) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 110.65(15) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C11 110.76(15) . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C22 110.14(13) . . ?
C18 C17 P1 110.85(11) . . ?
C22 C17 P1 110.75(11) . . ?
C18 C17 H17 108.3 . . ?
C22 C17 H17 108.3 . . ?
P1 C17 H17 108.3 . . ?
C19 C18 C17 110.41(13) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.08(15) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 110.71(16) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.98(16) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C17 110.84(15) . . ?
C21 C22 H22A 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N1 C23 C24 109.41(14) . . ?
N1 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
N1 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
O1 C24 C23 111.15(15) . . ?
O1 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
O1 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
O1 C25 C26 111.33(14) . . ?
O1 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O1 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C26 C25 109.33(13) . . ?
N1 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N1 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.058


