#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:58:03 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571940.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571940
loop_
_publ_author_name
'Franc, Michal'
'Schulz, Jiří'
'Štěpnička, Petr'
_publ_section_title
;
 Facile synthesis and bonding of 4-ferrocenyl-1,2,4-triazol-5-ylidene
 complexes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11445
_journal_page_last               11453
_journal_paper_doi               10.1039/d4dt01433b
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C40 H49 Au Fe N5, I, C H Cl3'
_chemical_formula_sum            'C41 H50 Au Cl3 Fe I N5'
_chemical_formula_weight         1098.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-04-04 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.2050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2983(6)
_cell_length_b                   14.2658(4)
_cell_length_c                   15.5783(4)
_cell_measurement_reflns_used    9374
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.55
_cell_volume                     4285.2(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55568
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.034
_exptl_absorpt_coefficient_mu    4.700
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.747
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 4784 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0002(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9783
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0226P)²+10.9500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0465
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                9762
_reflns_number_total             9783
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01433b3.cif
_cod_data_source_block           mf79
_cod_depositor_comments
'Adding full bibliography for 1571939--1571940.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1571940
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.243
_shelx_estimated_absorpt_t_max   0.580
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.54037(2) 0.71411(2) 0.50787(2) 0.01180(4) Uani 1 1 d . . . . .
I1 I 0.34926(2) 0.21415(3) 0.36482(3) 0.03293(9) Uani 1 1 d . . . . .
Fe1 Fe 0.49786(3) 0.40238(4) 0.61970(4) 0.01849(12) Uani 1 1 d . . . . .
N1 N 0.45623(18) 0.5333(3) 0.4540(2) 0.0171(7) Uani 1 1 d . . . . .
N2 N 0.40060(18) 0.6505(3) 0.3851(2) 0.0174(7) Uani 1 1 d . . . . .
N3 N 0.3577(2) 0.5748(3) 0.3537(3) 0.0243(8) Uani 1 1 d . . . . .
N4 N 0.67295(18) 0.7915(2) 0.6440(2) 0.0136(7) Uani 1 1 d . . . . .
N5 N 0.62800(17) 0.8875(2) 0.5360(2) 0.0137(6) Uani 1 1 d . . . . .
C1 C 0.5071(2) 0.4730(3) 0.5115(3) 0.0181(8) Uani 1 1 d . . . . .
C2 C 0.5620(2) 0.4992(3) 0.5909(3) 0.0218(9) Uani 1 1 d . . . . .
H2 H 0.571474 0.560279 0.616071 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5995(2) 0.4158(3) 0.6246(3) 0.0261(10) Uani 1 1 d . . . . .
H3 H 0.639138 0.411696 0.676748 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5683(2) 0.3400(3) 0.5682(4) 0.0256(9) Uani 1 1 d . . . . .
H4 H 0.583155 0.276574 0.576738 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5110(3) 0.3740(3) 0.4968(3) 0.0227(9) Uani 1 1 d . . . . .
H5 H 0.481092 0.338360 0.448721 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4008(3) 0.4277(4) 0.6271(4) 0.0339(12) Uani 1 1 d . . . . .
H6 H 0.365184 0.462462 0.584973 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4517(3) 0.4647(4) 0.7037(4) 0.0335(11) Uani 1 1 d . . . . .
H7 H 0.456264 0.528533 0.721877 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4948(3) 0.3897(4) 0.7487(3) 0.0309(11) Uani 1 1 d . . . . .
H8 H 0.533250 0.394471 0.802239 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4700(3) 0.3056(4) 0.6990(4) 0.0291(10) Uani 1 1 d . . . . .
H9 H 0.488852 0.244549 0.713513 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4120(3) 0.3304(4) 0.6240(4) 0.0319(11) Uani 1 1 d . . . . .
H10 H 0.385265 0.288468 0.579186 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4611(2) 0.6275(3) 0.4456(3) 0.0151(7) Uani 1 1 d . . . . .
C12 C 0.3933(2) 0.5041(3) 0.3969(3) 0.0225(9) Uani 1 1 d . . . . .
H12 H 0.377863 0.440828 0.390025 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3771(2) 0.7433(4) 0.3486(3) 0.0241(9) Uani 1 1 d . . . . .
H13A H 0.414948 0.788448 0.370843 0.036 Uiso 1 1 calc R U . . .
H13B H 0.337593 0.762508 0.368011 0.036 Uiso 1 1 calc R U . . .
H13C H 0.362871 0.741074 0.282442 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6192(2) 0.8022(3) 0.5669(3) 0.0123(7) Uani 1 1 d . . . . .
C22 C 0.7146(2) 0.8706(3) 0.6610(3) 0.0179(8) Uani 1 1 d . . . . .
H22 H 0.754992 0.880533 0.711121 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6866(2) 0.9309(3) 0.5923(3) 0.0180(8) Uani 1 1 d . . . . .
H23 H 0.703710 0.991187 0.584385 0.022 Uiso 1 1 calc R U . . .
C24 C 0.6862(2) 0.7078(3) 0.6996(3) 0.0162(8) Uani 1 1 d . . . . .
C25 C 0.6560(3) 0.7007(4) 0.7682(3) 0.0234(10) Uani 1 1 d . . . . .
C26 C 0.6727(3) 0.6202(4) 0.8223(3) 0.0334(12) Uani 1 1 d . . . . .
H26 H 0.653391 0.612120 0.870038 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7167(3) 0.5524(4) 0.8080(3) 0.0335(12) Uani 1 1 d . . . . .
H27 H 0.727325 0.498724 0.846006 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7453(3) 0.5620(3) 0.7386(3) 0.0255(9) Uani 1 1 d . . . . .
H28 H 0.775214 0.514648 0.729260 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7308(2) 0.6403(3) 0.6824(3) 0.0181(8) Uani 1 1 d . . . . .
C30 C 0.6080(3) 0.7744(4) 0.7863(3) 0.0268(10) Uani 1 1 d . . . . .
H30 H 0.606824 0.828714 0.745286 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5347(3) 0.7367(5) 0.7649(5) 0.0458(15) Uani 1 1 d . . . . .
H31A H 0.517902 0.716564 0.701656 0.069 Uiso 1 1 calc R U . . .
H31B H 0.504301 0.786103 0.774951 0.069 Uiso 1 1 calc R U . . .
H31C H 0.534467 0.683278 0.804335 0.069 Uiso 1 1 calc R U . . .
C32 C 0.6349(4) 0.8101(4) 0.8840(4) 0.0385(13) Uani 1 1 d . . . . .
H32A H 0.636747 0.758019 0.925655 0.058 Uiso 1 1 calc R U . . .
H32B H 0.603681 0.858773 0.893087 0.058 Uiso 1 1 calc R U . . .
H32C H 0.681503 0.836375 0.895548 0.058 Uiso 1 1 calc R U . . .
C33 C 0.7599(2) 0.6487(3) 0.6036(3) 0.0228(9) Uani 1 1 d . . . . .
H33 H 0.762954 0.716858 0.590375 0.027 Uiso 1 1 calc R U . . .
C34 C 0.7115(3) 0.6027(4) 0.5193(3) 0.0306(11) Uani 1 1 d . . . . .
H34A H 0.708455 0.535380 0.530005 0.046 Uiso 1 1 calc R U . . .
H34B H 0.729633 0.612197 0.468500 0.046 Uiso 1 1 calc R U . . .
H34C H 0.665302 0.630853 0.504931 0.046 Uiso 1 1 calc R U . . .
C35 C 0.8322(3) 0.6067(4) 0.6241(4) 0.0330(12) Uani 1 1 d . . . . .
H35A H 0.862858 0.633891 0.680222 0.049 Uiso 1 1 calc R U . . .
H35B H 0.850586 0.620713 0.574346 0.049 Uiso 1 1 calc R U . . .
H35C H 0.829789 0.538678 0.631048 0.049 Uiso 1 1 calc R U . . .
C36 C 0.5835(2) 0.9266(3) 0.4522(3) 0.0153(8) Uani 1 1 d . . . . .
C37 C 0.5223(2) 0.9719(3) 0.4532(3) 0.0177(8) Uani 1 1 d . . . . .
C38 C 0.4799(2) 1.0080(3) 0.3714(3) 0.0242(9) Uani 1 1 d . . . . .
H38 H 0.437624 1.038145 0.369175 0.029 Uiso 1 1 calc R U . . .
C39 C 0.4984(3) 1.0006(4) 0.2936(3) 0.0285(10) Uani 1 1 d . . . . .
H39 H 0.469333 1.026427 0.238605 0.034 Uiso 1 1 calc R U . . .
C40 C 0.5593(3) 0.9557(4) 0.2954(3) 0.0264(10) Uani 1 1 d . . . . .
H40 H 0.571424 0.951180 0.241392 0.032 Uiso 1 1 calc R U . . .
C41 C 0.6033(2) 0.9169(3) 0.3749(3) 0.0190(8) Uani 1 1 d . . . . .
C42 C 0.5022(2) 0.9851(3) 0.5384(3) 0.0196(8) Uani 1 1 d . . . . .
H42 H 0.537657 0.953003 0.589317 0.024 Uiso 1 1 calc R U . . .
C43 C 0.4316(3) 0.9412(4) 0.5280(4) 0.0323(11) Uani 1 1 d . . . . .
H43A H 0.396052 0.972523 0.478880 0.048 Uiso 1 1 calc R U . . .
H43B H 0.420488 0.948429 0.584490 0.048 Uiso 1 1 calc R U . . .
H43C H 0.432853 0.874382 0.513887 0.048 Uiso 1 1 calc R U . . .
C44 C 0.5030(3) 1.0894(3) 0.5603(3) 0.0291(10) Uani 1 1 d . . . . .
H44A H 0.550406 1.113603 0.574033 0.044 Uiso 1 1 calc R U . . .
H44B H 0.486800 1.098568 0.612678 0.044 Uiso 1 1 calc R U . . .
H44C H 0.472437 1.123108 0.508180 0.044 Uiso 1 1 calc R U . . .
C45 C 0.6683(2) 0.8657(3) 0.3732(3) 0.0229(9) Uani 1 1 d . . . . .
H45 H 0.693471 0.844582 0.436175 0.027 Uiso 1 1 calc R U . . .
C46 C 0.6495(3) 0.7791(4) 0.3134(4) 0.0330(12) Uani 1 1 d . . . . .
H46A H 0.616377 0.740796 0.332132 0.050 Uiso 1 1 calc R U . . .
H46B H 0.691528 0.742424 0.319154 0.050 Uiso 1 1 calc R U . . .
H46C H 0.628667 0.798405 0.250309 0.050 Uiso 1 1 calc R U . . .
C47 C 0.7165(3) 0.9307(4) 0.3423(5) 0.0437(15) Uani 1 1 d . . . . .
H47A H 0.692292 0.954066 0.281476 0.066 Uiso 1 1 calc R U . . .
H47B H 0.757985 0.896007 0.341604 0.066 Uiso 1 1 calc R U . . .
H47C H 0.730108 0.983737 0.384185 0.066 Uiso 1 1 calc R U . . .
C1S C 0.8017(3) 0.7575(4) 1.1229(4) 0.0328(11) Uani 1 1 d . . . . .
H1S H 0.828813 0.740911 1.186548 0.039 Uiso 1 1 calc R U . . .
Cl1S Cl 0.77301(9) 0.65452(11) 1.06278(16) 0.0603(5) Uani 1 1 d . . . . .
Cl2S Cl 0.85554(13) 0.81925(17) 1.07483(15) 0.0716(6) Uani 1 1 d . . . . .
Cl3S Cl 0.72892(10) 0.82600(12) 1.12419(12) 0.0513(4) Uani 1 1 d . . . . .
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'
I I -0.4742 1.8119 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Au1 C11 178.51(16) . . ?
C1 Fe1 C7 120.0(2) . . ?
C1 Fe1 C8 154.9(2) . . ?
C7 Fe1 C8 40.8(2) . . ?
C1 Fe1 C6 107.6(2) . . ?
C7 Fe1 C6 40.6(2) . . ?
C8 Fe1 C6 68.5(2) . . ?
C1 Fe1 C10 125.5(2) . . ?
C7 Fe1 C10 68.3(2) . . ?
C8 Fe1 C10 68.5(2) . . ?
C6 Fe1 C10 40.4(2) . . ?
C1 Fe1 C2 41.25(17) . . ?
C7 Fe1 C2 107.4(2) . . ?
C8 Fe1 C2 119.7(2) . . ?
C6 Fe1 C2 125.8(2) . . ?
C10 Fe1 C2 163.1(2) . . ?
C1 Fe1 C9 162.6(2) . . ?
C7 Fe1 C9 68.7(2) . . ?
C8 Fe1 C9 41.0(2) . . ?
C6 Fe1 C9 68.4(2) . . ?
C10 Fe1 C9 40.7(2) . . ?
C2 Fe1 C9 154.7(2) . . ?
C1 Fe1 C4 68.41(18) . . ?
C7 Fe1 C4 163.5(2) . . ?
C8 Fe1 C4 126.0(2) . . ?
C6 Fe1 C4 154.5(2) . . ?
C10 Fe1 C4 120.1(2) . . ?
C2 Fe1 C4 68.73(19) . . ?
C9 Fe1 C4 107.5(2) . . ?
C1 Fe1 C3 68.28(18) . . ?
C7 Fe1 C3 126.5(2) . . ?
C8 Fe1 C3 108.2(2) . . ?
C6 Fe1 C3 163.6(2) . . ?
C10 Fe1 C3 154.9(2) . . ?
C2 Fe1 C3 40.68(18) . . ?
C9 Fe1 C3 120.3(2) . . ?
C4 Fe1 C3 40.3(2) . . ?
C1 Fe1 C5 41.25(17) . . ?
C7 Fe1 C5 154.8(2) . . ?
C8 Fe1 C5 162.6(2) . . ?
C6 Fe1 C5 119.7(2) . . ?
C10 Fe1 C5 107.0(2) . . ?
C2 Fe1 C5 69.60(19) . . ?
C9 Fe1 C5 124.8(2) . . ?
C4 Fe1 C5 40.5(2) . . ?
C3 Fe1 C5 68.4(2) . . ?
C11 N1 C12 108.6(4) . . ?
C11 N1 C1 126.8(3) . . ?
C12 N1 C1 124.6(4) . . ?
C11 N2 N3 113.4(4) . . ?
C11 N2 C13 127.9(4) . . ?
N3 N2 C13 118.6(4) . . ?
C12 N3 N2 103.8(3) . . ?
C21 N4 C22 110.6(3) . . ?
C21 N4 C24 124.8(3) . . ?
C22 N4 C24 124.6(4) . . ?
C21 N5 C23 111.2(3) . . ?
C21 N5 C36 123.9(3) . . ?
C23 N5 C36 124.8(3) . . ?
N1 C1 C2 126.9(4) . . ?
N1 C1 C5 123.9(4) . . ?
C2 C1 C5 109.2(4) . . ?
N1 C1 Fe1 125.9(3) . . ?
C2 C1 Fe1 70.1(2) . . ?
C5 C1 Fe1 70.6(3) . . ?
C3 C2 C1 106.4(4) . . ?
C3 C2 Fe1 69.9(3) . . ?
C1 C2 Fe1 68.6(2) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
Fe1 C2 H2 126.2 . . ?
C4 C3 C2 109.1(4) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 Fe1 69.4(3) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 C5 108.9(4) . . ?
C3 C4 Fe1 69.9(3) . . ?
C5 C4 Fe1 70.0(3) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 H4 125.5 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C5 C1 106.4(4) . . ?
C4 C5 Fe1 69.5(3) . . ?
C1 C5 Fe1 68.2(3) . . ?
C4 C5 H5 126.8 . . ?
C1 C5 H5 126.8 . . ?
Fe1 C5 H5 127.1 . . ?
C10 C6 C7 108.3(5) . . ?
C10 C6 Fe1 69.8(3) . . ?
C7 C6 Fe1 69.5(3) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 126.4 . . ?
C6 C7 C8 108.1(5) . . ?
C6 C7 Fe1 69.9(3) . . ?
C8 C7 Fe1 69.7(3) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.1 . . ?
C7 C8 C9 107.8(5) . . ?
C7 C8 Fe1 69.5(3) . . ?
C9 C8 Fe1 69.8(3) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.1 . . ?
C10 C9 C8 107.3(5) . . ?
C10 C9 Fe1 69.5(3) . . ?
C8 C9 Fe1 69.2(3) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
Fe1 C9 H9 126.6 . . ?
C6 C10 C9 108.5(5) . . ?
C6 C10 Fe1 69.8(3) . . ?
C9 C10 Fe1 69.8(3) . . ?
C6 C10 H10 125.7 . . ?
C9 C10 H10 125.7 . . ?
Fe1 C10 H10 126.2 . . ?
N2 C11 N1 103.5(3) . . ?
N2 C11 Au1 127.5(3) . . ?
N1 C11 Au1 129.1(3) . . ?
N3 C12 N1 110.7(4) . . ?
N3 C12 H12 124.7 . . ?
N1 C12 H12 124.7 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C21 N4 105.1(3) . . ?
N5 C21 Au1 125.2(3) . . ?
N4 C21 Au1 129.7(3) . . ?
C23 C22 N4 106.7(4) . . ?
C23 C22 H22 126.7 . . ?
N4 C22 H22 126.7 . . ?
C22 C23 N5 106.4(4) . . ?
C22 C23 H23 126.8 . . ?
N5 C23 H23 126.8 . . ?
C25 C24 C29 124.2(4) . . ?
C25 C24 N4 118.3(4) . . ?
C29 C24 N4 117.5(4) . . ?
C24 C25 C26 116.0(4) . . ?
C24 C25 C30 123.7(4) . . ?
C26 C25 C30 120.3(4) . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 120.9(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C24 116.9(4) . . ?
C28 C29 C33 120.7(4) . . ?
C24 C29 C33 122.3(4) . . ?
C25 C30 C31 110.8(5) . . ?
C25 C30 C32 111.4(4) . . ?
C31 C30 C32 110.8(5) . . ?
C25 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C32 C30 H30 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 109.4(4) . . ?
C34 C33 C29 110.7(4) . . ?
C35 C33 C29 113.0(4) . . ?
C34 C33 H33 107.9 . . ?
C35 C33 H33 107.9 . . ?
C29 C33 H33 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 123.4(4) . . ?
C41 C36 N5 118.3(4) . . ?
C37 C36 N5 118.3(4) . . ?
C38 C37 C36 117.2(4) . . ?
C38 C37 C42 119.7(4) . . ?
C36 C37 C42 123.1(4) . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.3(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 121.4(4) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C36 C41 C40 116.8(4) . . ?
C36 C41 C45 123.5(4) . . ?
C40 C41 C45 119.7(4) . . ?
C37 C42 C44 109.3(4) . . ?
C37 C42 C43 110.9(4) . . ?
C44 C42 C43 111.6(4) . . ?
C37 C42 H42 108.3 . . ?
C44 C42 H42 108.3 . . ?
C43 C42 H42 108.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 C46 110.4(4) . . ?
C41 C45 C47 111.0(4) . . ?
C46 C45 C47 111.2(4) . . ?
C41 C45 H45 108.0 . . ?
C46 C45 H45 108.0 . . ?
C47 C45 H45 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl1S C1S Cl2S 110.1(3) . . ?
Cl1S C1S Cl3S 109.3(3) . . ?
Cl2S C1S Cl3S 111.2(3) . . ?
Cl1S C1S H1S 108.7 . . ?
Cl2S C1S H1S 108.7 . . ?
Cl3S C1S H1S 108.7 . . ?
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 C21 2.017(4) . ?
Au1 C11 2.020(4) . ?
Fe1 C1 2.022(4) . ?
Fe1 C7 2.036(5) . ?
Fe1 C8 2.038(5) . ?
Fe1 C6 2.041(5) . ?
Fe1 C10 2.042(5) . ?
Fe1 C2 2.042(4) . ?
Fe1 C9 2.046(5) . ?
Fe1 C4 2.047(5) . ?
Fe1 C3 2.049(5) . ?
Fe1 C5 2.054(5) . ?
N1 C11 1.357(5) . ?
N1 C12 1.374(5) . ?
N1 C1 1.426(6) . ?
N2 C11 1.335(5) . ?
N2 N3 1.377(5) . ?
N2 C13 1.460(6) . ?
N3 C12 1.299(6) . ?
N4 C21 1.355(5) . ?
N4 C22 1.385(5) . ?
N4 C24 1.450(5) . ?
N5 C21 1.341(5) . ?
N5 C23 1.384(5) . ?
N5 C36 1.447(5) . ?
C1 C2 1.431(6) . ?
C1 C5 1.436(6) . ?
C2 C3 1.422(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.410(8) . ?
C6 C7 1.414(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.431(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 C23 1.352(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.392(7) . ?
C24 C29 1.404(6) . ?
C25 C26 1.403(7) . ?
C25 C30 1.517(7) . ?
C26 C27 1.380(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(6) . ?
C28 H28 0.9500 . ?
C29 C33 1.525(6) . ?
C30 C31 1.519(9) . ?
C30 C32 1.534(7) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.521(7) . ?
C33 C35 1.524(6) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.391(6) . ?
C36 C37 1.403(6) . ?
C37 C38 1.395(6) . ?
C37 C42 1.517(6) . ?
C38 C39 1.381(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(6) . ?
C40 H40 0.9500 . ?
C41 C45 1.515(6) . ?
C42 C44 1.526(6) . ?
C42 C43 1.527(7) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.523(7) . ?
C45 C47 1.531(7) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C1S Cl1S 1.742(6) . ?
C1S Cl2S 1.744(6) . ?
C1S Cl3S 1.777(6) . ?
C1S H1S 1.0000 . ?
