# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_test_1
_database_code_depnum_ccdc_archive 'CCDC 2332161'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2024-02-10 deposited with the CCDC.	2024-04-18 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         ?
_chemical_formula_sum            'C20 H16 Au2 Fe N8 O2'
_chemical_formula_weight         850.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 '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                   7.3203(8)
_cell_length_b                   7.8613(8)
_cell_length_c                   10.8262(12)
_cell_angle_alpha                81.6096(19)
_cell_angle_beta                 77.6448(18)
_cell_angle_gamma                79.8104(18)
_cell_volume                     595.19(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3069
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_F_000             392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    12.929
_shelx_estimated_absorpt_T_min   0.163
_shelx_estimated_absorpt_T_max   0.389
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.336
_diffrn_reflns_number            3361
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.938
_diffrn_reflns_theta_max         31.236
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3361
_reflns_number_gt                2867
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,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)+(0.0621P)²+0.2239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3361
_refine_ls_number_parameters     158
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.1893(13) -0.1632(12) -0.1666(7) 0.067(2) Uani 1 1 d . . . . .
Au1 Au 0.29552(4) -0.07728(3) 0.07870(2) 0.03841(10) Uani 1 1 d . . . . .
Fe2 Fe 0.500000 0.000000 0.500000 0.0338(3) Uani 1 2 d S . P . .
N1 N 0.4131(9) -0.0142(8) 0.3266(6) 0.0390(12) Uani 1 1 d . . . . .
C2 C 0.2239(11) -0.1276(11) -0.0768(7) 0.0465(17) Uani 1 1 d . . . . .
C1 C 0.3690(10) -0.0353(9) 0.2364(6) 0.0343(13) Uani 1 1 d . . . . .
O1 O 0.3545(7) -0.2088(7) 0.5843(4) 0.0387(10) Uani 1 1 d D . . . .
H1A H 0.301(12) -0.242(11) 0.533(7) 0.058 Uiso 1 1 d D U . . .
H1B H 0.309(13) -0.210(12) 0.662(3) 0.058 Uiso 1 1 d D U . . .
N4 N -0.0868(8) 0.2851(8) 0.5406(5) 0.0373(12) Uani 1 1 d . . . . .
N3 N 0.2323(8) 0.1836(8) 0.5648(6) 0.0376(12) Uani 1 1 d . . . . .
C5 C -0.1155(10) 0.3781(8) 0.6427(6) 0.0345(13) Uani 1 1 d . . . . .
C3 C 0.0811(10) 0.1982(9) 0.5078(7) 0.0376(14) Uani 1 1 d . . . . .
H3 H 0.099989 0.138860 0.436728 0.045 Uiso 1 1 calc R U . . .
C6 C -0.2937(12) 0.4769(9) 0.6834(8) 0.0478(17) Uani 1 1 d . . . . .
H6 H -0.393641 0.478303 0.642511 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0340(11) 0.3757(9) 0.7057(6) 0.0409(15) Uani 1 1 d . . . . .
C8 C -0.1684(17) 0.5709(11) 0.8461(9) 0.067(3) Uani 1 1 d . . . . .
H8 H -0.187101 0.636984 0.913542 0.081 Uiso 1 1 calc R U . . .
C9 C 0.0031(14) 0.4756(11) 0.8090(8) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.100811 0.475909 0.851549 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2029(11) 0.2736(9) 0.6638(7) 0.0446(17) Uani 1 1 d . . . . .
H11 H 0.301343 0.267369 0.706929 0.054 Uiso 1 1 calc R U . . .
C7 C -0.3166(14) 0.5709(11) 0.7845(9) 0.059(2) Uani 1 1 d . . . . .
H7 H -0.433640 0.635926 0.812252 0.071 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
N2 C2 1.140(10) . ?
Au1 C2 1.977(7) . ?
Au1 C1 1.983(6) . ?
Fe2 O1 2.104(5) . ?
Fe2 O1 2.104(5) 2_656 ?
Fe2 N1 2.130(6) . ?
Fe2 N1 2.130(6) 2_656 ?
Fe2 N3 2.264(6) . ?
Fe2 N3 2.264(6) 2_656 ?
N1 C1 1.134(9) . ?
N4 C3 1.300(9) . ?
N4 C5 1.371(8) . ?
N3 C11 1.328(9) . ?
N3 C3 1.358(8) . ?
C5 C10 1.404(10) . ?
C5 C6 1.413(10) . ?
C6 C7 1.373(12) . ?
C10 C11 1.376(10) . ?
C10 C9 1.416(10) . ?
C8 C9 1.356(13) . ?
C8 C7 1.390(14) . ?

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
C2 Au1 C1 178.1(3) . . ?
O1 Fe2 O1 180.0 . 2_656 ?
O1 Fe2 N1 88.8(2) . . ?
O1 Fe2 N1 91.2(2) 2_656 . ?
O1 Fe2 N1 91.2(2) . 2_656 ?
O1 Fe2 N1 88.8(2) 2_656 2_656 ?
N1 Fe2 N1 180.0 . 2_656 ?
O1 Fe2 N3 88.3(2) . . ?
O1 Fe2 N3 91.7(2) 2_656 . ?
N1 Fe2 N3 90.8(2) . . ?
N1 Fe2 N3 89.2(2) 2_656 . ?
O1 Fe2 N3 91.7(2) . 2_656 ?
O1 Fe2 N3 88.3(2) 2_656 2_656 ?
N1 Fe2 N3 89.2(2) . 2_656 ?
N1 Fe2 N3 90.8(2) 2_656 2_656 ?
N3 Fe2 N3 180.0 . 2_656 ?
C1 N1 Fe2 174.7(6) . . ?
N2 C2 Au1 176.7(8) . . ?
N1 C1 Au1 178.8(7) . . ?
C3 N4 C5 116.9(6) . . ?
C11 N3 C3 114.8(6) . . ?
C11 N3 Fe2 124.7(5) . . ?
C3 N3 Fe2 120.3(5) . . ?
N4 C5 C10 119.6(6) . . ?
N4 C5 C6 120.2(6) . . ?
C10 C5 C6 120.2(6) . . ?
N4 C3 N3 127.8(6) . . ?
C7 C6 C5 118.7(8) . . ?
C11 C10 C5 117.6(6) . . ?
C11 C10 C9 123.6(7) . . ?
C5 C10 C9 118.8(7) . . ?
C9 C8 C7 120.8(8) . . ?
C8 C9 C10 120.2(8) . . ?
N3 C11 C10 123.3(7) . . ?
C6 C7 C8 121.3(8) . . ?

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
_geom_hbond_publ_flag
O1 H1A N4 0.84(2) 2.00(4) 2.796(7) 158(9) 2_556 yes
O1 H1B N2 0.84(2) 1.93(3) 2.756(9) 168(9) 1_556 yes
C3 H3 N1 0.93 2.53 3.165(10) 125.9 . yes
C11 H11 N1 0.93 2.62 3.180(10) 119.0 2_656 yes

_refine_diff_density_max         1.943
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.197

####################################################################### 
# 
# 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_test_1_a
_database_code_depnum_ccdc_archive 'CCDC 2332165'
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H12 Au2 Fe N8'
_chemical_formula_weight         814.16

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.662(3)
_cell_length_b                   14.119(3)
_cell_length_c                   14.375(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.257(4)
_cell_angle_gamma                90
_cell_volume                     2158.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    2301
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.91

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.506
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    14.251
_shelx_estimated_absorpt_T_min   0.129
_shelx_estimated_absorpt_T_max   0.324
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
; 
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.336
_diffrn_reflns_number            12065
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_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             4932
_reflns_number_gt                2529
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.9008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4932
_refine_ls_number_parameters     258
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1799
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1A Au 0.8992(9) 0.2667(2) 0.5047(2) 0.0416(10) Uani 0.76(2) 1 d . . P A 1
Au1B Au 0.9347(15) 0.2613(7) 0.5054(6) 0.0190(19) Uani 0.24(2) 1 d . . P A 2
Au2A Au 0.8229(9) 0.7335(3) 1.0259(2) 0.0426(10) Uani 0.76(2) 1 d . . P A 1
Au2B Au 0.7909(13) 0.7417(9) 1.0292(8) 0.0275(18) Uani 0.24(2) 1 d . . P A 2
C2 C 0.9028(18) 0.3343(10) 0.9061(8) 0.046(4) Uani 1 1 d . . . . .
C3 C 0.8153(17) 0.6386(10) 0.9259(9) 0.046(4) Uani 1 1 d . . . . .
C4 C 0.8211(18) 0.6650(11) 0.6263(9) 0.051(5) Uani 1 1 d . . . . .
N6A N 0.5234(12) 0.4077(9) 0.8567(6) 0.050(5) Uani 0.637(10) 1 d G . P B 1
C8A C 0.6481(11) 0.4351(9) 0.8526(7) 0.048(6) Uani 0.637(10) 1 d G . P B 1
H8A H 0.702795 0.436374 0.907887 0.058 Uiso 0.637(10) 1 calc R U P B 1
N5A N 0.6928(9) 0.4606(9) 0.7677(8) 0.033(4) Uani 0.637(10) 1 d G . P B 1
C5A C 0.6128(10) 0.4586(9) 0.6869(7) 0.036(5) Uani 0.637(10) 1 d G . P B 1
H5A H 0.643360 0.476053 0.628855 0.044 Uiso 0.637(10) 1 calc R U P B 1
C6A C 0.4881(10) 0.4312(8) 0.6909(6) 0.044(6) Uani 0.637(10) 1 d G . P B 1
C7A C 0.4434(9) 0.4057(7) 0.7758(7) 0.043(6) Uani 0.637(10) 1 d G . P B 1
C9A C 0.3187(10) 0.3783(11) 0.7798(10) 0.052(8) Uani 0.637(10) 1 d G . P B 1
H9A H 0.288194 0.360899 0.837857 0.062 Uiso 0.637(10) 1 calc R U P B 1
C10A C 0.2387(10) 0.3764(13) 0.6990(12) 0.105(13) Uani 0.637(10) 1 d G . P B 1
H10A H 0.153515 0.357664 0.701737 0.125 Uiso 0.637(10) 1 calc R U P B 1
C11A C 0.2834(12) 0.4019(14) 0.6141(11) 0.14(2) Uani 0.637(10) 1 d G . P B 1
H11A H 0.228749 0.400575 0.558824 0.171 Uiso 0.637(10) 1 calc R U P B 1
C12A C 0.4081(13) 0.4293(13) 0.6100(7) 0.063(8) Uani 0.637(10) 1 d G . P B 1
H12A H 0.438660 0.446720 0.552029 0.076 Uiso 0.637(10) 1 calc R U P B 1
C1 C 0.9091(15) 0.3625(10) 0.6051(9) 0.039(4) Uani 1 1 d . . . . .
N6B N 0.536(2) 0.4561(17) 0.5905(10) 0.050(5) Uani 0.363(10) 1 d G . P B 2
C8B C 0.656(2) 0.4783(16) 0.6277(14) 0.048(6) Uani 0.363(10) 1 d G . P B 2
H8B H 0.718109 0.499133 0.587922 0.058 Uiso 0.363(10) 1 calc R U P B 2
N5B N 0.6865(17) 0.4700(16) 0.7231(15) 0.033(4) Uani 0.363(10) 1 d G . P B 2
C5B C 0.596(2) 0.4395(17) 0.7813(11) 0.036(5) Uani 0.363(10) 1 d G . P B 2
H5B H 0.616740 0.433780 0.846449 0.044 Uiso 0.363(10) 1 calc R U P B 2
C6B C 0.4757(18) 0.4173(14) 0.7440(11) 0.044(6) Uani 0.363(10) 1 d G . P B 2
C7B C 0.4456(18) 0.4256(13) 0.6486(12) 0.043(6) Uani 0.363(10) 1 d G . P B 2
C9B C 0.325(2) 0.403(2) 0.6114(17) 0.052(8) Uani 0.363(10) 1 d G . P B 2
H9B H 0.304504 0.409121 0.546204 0.062 Uiso 0.363(10) 1 calc R U P B 2
C10B C 0.2347(19) 0.373(2) 0.670(2) 0.105(13) Uani 0.363(10) 1 d G . P B 2
H10B H 0.152416 0.357776 0.644132 0.125 Uiso 0.363(10) 1 calc R U P B 2
C11B C 0.265(2) 0.365(3) 0.765(2) 0.14(2) Uani 0.363(10) 1 d G . P B 2
H11B H 0.203125 0.343766 0.804728 0.171 Uiso 0.363(10) 1 calc R U P B 2
C12B C 0.385(2) 0.387(2) 0.8022(15) 0.063(8) Uani 0.363(10) 1 d G . P B 2
H12B H 0.405923 0.381101 0.867397 0.076 Uiso 0.363(10) 1 calc R U P B 2
Fe1 Fe 0.86906(19) 0.50137(12) 0.76665(11) 0.0253(4) Uani 1 1 d . . . . .
N8 N 1.2200(11) 0.5664(7) 0.9078(6) 0.103(7) Uani 1 1 d G U . . .
C16 C 1.0986(10) 0.5360(7) 0.8812(7) 0.078(6) Uani 1 1 d G U . . .
H16 H 1.047406 0.510312 0.926274 0.094 Uiso 1 1 calc R U . . .
N7 N 1.0521(8) 0.5432(6) 0.7885(7) 0.058(4) Uani 1 1 d G U . . .
C13 C 1.1270(8) 0.5807(7) 0.7225(6) 0.076(6) Uani 1 1 d G U . . .
H13 H 1.095274 0.585620 0.659149 0.092 Uiso 1 1 calc R U . . .
C14 C 1.2484(8) 0.6111(5) 0.7491(6) 0.082(6) Uani 1 1 d G U . . .
C15 C 1.2949(8) 0.6040(5) 0.8418(7) 0.101(7) Uani 1 1 d G U . . .
C17 C 1.4163(9) 0.6344(7) 0.8685(10) 0.134(9) Uani 1 1 d G U . . .
H17 H 1.448007 0.629457 0.931788 0.161 Uiso 1 1 calc R U . . .
C18 C 1.4912(8) 0.6719(7) 0.8024(13) 0.125(10) Uani 1 1 d G U . . .
H18 H 1.574109 0.692702 0.820662 0.150 Uiso 1 1 calc R U . . .
C19 C 1.4447(10) 0.6791(8) 0.7098(12) 0.127(9) Uani 1 1 d G U . . .
H19 H 1.495884 0.704768 0.664665 0.152 Uiso 1 1 calc R U . . .
C20 C 1.3233(10) 0.6487(8) 0.6831(9) 0.107(8) Uani 1 1 d G U . . .
H20 H 1.291561 0.653591 0.619791 0.128 Uiso 1 1 calc R U . . .
N1 N 0.9048(12) 0.4152(8) 0.6627(7) 0.039(3) Uani 1 1 d . . . . .
N2 N 0.8942(14) 0.3953(8) 0.8537(7) 0.046(4) Uani 1 1 d . . . . .
N3 N 0.8311(12) 0.5858(8) 0.8677(7) 0.036(3) Uani 1 1 d . . . . .
N4 N 0.8381(13) 0.6057(8) 0.6784(7) 0.040(3) 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
Au1A C1 1.975(14) . ?
Au1A C2 2.013(14) 4_565 ?
Au1A Au2A 3.065(6) 2_746 ?
Au1B C2 1.976(17) 4_565 ?
Au1B C1 2.056(17) . ?
Au1B Au2B 3.016(18) 2_746 ?
Au2A C3 1.962(15) . ?
Au2A C4 2.035(14) 4_576 ?
Au2B C4 1.930(19) 4_576 ?
Au2B C3 2.109(19) . ?
C2 N2 1.143(17) . ?
C3 N3 1.142(17) . ?
C4 N4 1.128(17) . ?
N6A C8A 1.3900 . ?
N6A C7A 1.3900 . ?
C8A N5A 1.3900 . ?
C8A H8A 0.9500 . ?
N5A C5A 1.3900 . ?
N5A Fe1 1.967(10) . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C7A 1.3900 . ?
C6A C12A 1.3900 . ?
C7A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C1 N1 1.117(16) . ?
N6B C8B 1.3900 . ?
N6B C7B 1.3900 . ?
C8B N5B 1.3900 . ?
C8B H8B 0.9500 . ?
N5B C5B 1.3900 . ?
N5B Fe1 2.049(18) . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B C12B 1.3900 . ?
C7B C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
Fe1 N3 1.945(11) . ?
Fe1 N4 1.956(11) . ?
Fe1 N2 1.958(12) . ?
Fe1 N1 1.986(11) . ?
Fe1 N7 2.041(9) . ?
N8 C16 1.3900 . ?
N8 C15 1.3900 . ?
C16 N7 1.3900 . ?
C16 H16 0.9500 . ?
N7 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C20 1.3900 . ?
C15 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 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
C1 Au1A C2 175.5(9) . 4_565 ?
C1 Au1A Au2A 102.1(5) . 2_746 ?
C2 Au1A Au2A 73.8(6) 4_565 2_746 ?
C2 Au1B C1 162.5(11) 4_565 . ?
C2 Au1B Au2B 86.3(8) 4_565 2_746 ?
C1 Au1B Au2B 111.1(7) . 2_746 ?
C3 Au2A C4 176.7(9) . 4_576 ?
C3 Au2A Au1A 89.2(6) . 2_756 ?
C4 Au2A Au1A 93.1(6) 4_576 2_756 ?
C4 Au2B C3 163.3(11) 4_576 . ?
C4 Au2B Au1B 86.8(7) 4_576 2_756 ?
C3 Au2B Au1B 77.0(7) . 2_756 ?
N2 C2 Au1B 172.6(16) . 4_566 ?
N2 C2 Au1A 173.1(15) . 4_566 ?
N3 C3 Au2A 169.1(16) . . ?
N3 C3 Au2B 177.0(12) . . ?
N4 C4 Au2B 175.2(13) . 4_575 ?
N4 C4 Au2A 169.5(16) . 4_575 ?
C8A N6A C7A 120.0 . . ?
N5A C8A N6A 120.0 . . ?
N5A C8A H8A 120.0 . . ?
N6A C8A H8A 120.0 . . ?
C8A N5A C5A 120.0 . . ?
C8A N5A Fe1 118.2(6) . . ?
C5A N5A Fe1 121.8(6) . . ?
C6A C5A N5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
N5A C5A H5A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A C12A 120.0 . . ?
C7A C6A C12A 120.0 . . ?
C9A C7A C6A 120.0 . . ?
C9A C7A N6A 120.0 . . ?
C6A C7A N6A 120.0 . . ?
C7A C9A C10A 120.0 . . ?
C7A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A C6A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C6A C12A H12A 120.0 . . ?
N1 C1 Au1A 174.4(15) . . ?
N1 C1 Au1B 174.1(16) . . ?
C8B N6B C7B 120.0 . . ?
N5B C8B N6B 120.0 . . ?
N5B C8B H8B 120.0 . . ?
N6B C8B H8B 120.0 . . ?
C8B N5B C5B 120.0 . . ?
C8B N5B Fe1 115.3(10) . . ?
C5B N5B Fe1 124.6(10) . . ?
N5B C5B C6B 120.0 . . ?
N5B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B C12B 120.0 . . ?
C5B C6B C12B 120.0 . . ?
C9B C7B C6B 120.0 . . ?
C9B C7B N6B 120.0 . . ?
C6B C7B N6B 120.0 . . ?
C7B C9B C10B 120.0 . . ?
C7B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C6B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C6B C12B H12B 120.0 . . ?
N3 Fe1 N4 89.3(4) . . ?
N3 Fe1 N2 91.0(4) . . ?
N4 Fe1 N2 178.0(6) . . ?
N3 Fe1 N5A 85.5(5) . . ?
N4 Fe1 N5A 96.3(5) . . ?
N2 Fe1 N5A 81.7(6) . . ?
N3 Fe1 N1 179.0(6) . . ?
N4 Fe1 N1 90.4(4) . . ?
N2 Fe1 N1 89.3(5) . . ?
N5A Fe1 N1 93.6(5) . . ?
N3 Fe1 N7 87.6(5) . . ?
N4 Fe1 N7 89.7(5) . . ?
N2 Fe1 N7 92.2(5) . . ?
N1 Fe1 N7 93.3(5) . . ?
N3 Fe1 N5B 96.6(8) . . ?
N4 Fe1 N5B 81.6(7) . . ?
N2 Fe1 N5B 96.4(7) . . ?
N1 Fe1 N5B 82.4(8) . . ?
C16 N8 C15 120.0 . . ?
N8 C16 N7 120.0 . . ?
N8 C16 H16 120.0 . . ?
N7 C16 H16 120.0 . . ?
C13 N7 C16 120.0 . . ?
C13 N7 Fe1 126.6(5) . . ?
C16 N7 Fe1 113.3(5) . . ?
N7 C13 C14 120.0 . . ?
N7 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C20 120.0 . . ?
C13 C14 C20 120.0 . . ?
C17 C15 C14 120.0 . . ?
C17 C15 N8 120.0 . . ?
C14 C15 N8 120.0 . . ?
C15 C17 C18 120.0 . . ?
C15 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C14 120.0 . . ?
C19 C20 H20 120.0 . . ?
C14 C20 H20 120.0 . . ?
C1 N1 Fe1 170.8(13) . . ?
C2 N2 Fe1 176.4(14) . . ?
C3 N3 Fe1 175.7(13) . . ?
C4 N4 Fe1 178.8(11) . . ?

_refine_diff_density_max         1.281
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.368

####################################################################### 
# 
# 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_test_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2332162'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2024-02-10 deposited with the CCDC.	2024-04-18 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         ?
_chemical_formula_sum            'C20 H16 Au2 Fe N8 O2'
_chemical_formula_weight         850.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 '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                   7.2983(11)
_cell_length_b                   7.7651(12)
_cell_length_c                   10.7931(17)
_cell_angle_alpha                80.236(4)
_cell_angle_beta                 76.919(3)
_cell_angle_gamma                79.867(3)
_cell_volume                     581.11(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    4551
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      28.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_F_000             392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    13.242
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.324
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.336
_diffrn_reflns_number            2616
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2616
_reflns_number_gt                2509
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,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)+(0.1000P)²+0.2943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2616
_refine_ls_number_parameters     158
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_restrained_S_all      0.809
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.29417(2) -0.07481(2) -0.42157(2) 0.01195(10) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.000000 0.000000 0.0112(2) Uani 1 2 d S . P . .
N1 N 0.4138(8) -0.0116(7) -0.1736(5) 0.0151(10) Uani 1 1 d . . . . .
N2 N 0.1832(8) -0.1635(9) -0.6657(6) 0.0229(12) Uani 1 1 d . . . . .
N3 N 0.2323(7) 0.1828(6) 0.0655(5) 0.0128(9) Uani 1 1 d . . . . .
N4 N -0.0890(7) 0.2862(6) 0.0415(4) 0.0123(9) Uani 1 1 d . . . . .
C1 C 0.3685(8) -0.0318(8) -0.2657(6) 0.0126(11) Uani 1 1 d . . . . .
C2 C 0.2183(9) -0.1285(9) -0.5739(6) 0.0166(12) Uani 1 1 d . . . . .
C6 C -0.1188(7) 0.3780(7) 0.1438(5) 0.0116(10) Uani 1 1 d . . . . .
C10 C -0.0009(9) 0.4762(8) 0.3116(6) 0.0189(12) Uani 1 1 d . . . . .
H10 H 0.097826 0.475850 0.355915 0.023 Uiso 1 1 calc R U . . .
C7 C -0.2971(8) 0.4768(8) 0.1844(6) 0.0168(11) Uani 1 1 d . . . . .
H7 H -0.398388 0.478748 0.141994 0.020 Uiso 1 1 calc R U . . .
C3 C 0.0790(8) 0.1977(8) 0.0080(5) 0.0144(11) Uani 1 1 d . . . . .
H3 H 0.098002 0.136682 -0.064063 0.017 Uiso 1 1 calc R U . . .
C9 C -0.1738(11) 0.5720(9) 0.3467(6) 0.0253(14) Uani 1 1 d . . . . .
H9 H -0.193728 0.641570 0.414223 0.030 Uiso 1 1 calc R U . . .
C8 C -0.3240(9) 0.5707(8) 0.2858(6) 0.0199(12) Uani 1 1 d . . . . .
H8 H -0.445114 0.635210 0.314815 0.024 Uiso 1 1 calc R U . . .
O1 O 0.3536(6) -0.2155(5) 0.0866(4) 0.0135(8) Uani 1 1 d D . . . .
H1A H 0.290(9) -0.191(10) 0.159(4) 0.020 Uiso 1 1 d D U . . .
H1B H 0.302(10) -0.240(10) 0.029(6) 0.020 Uiso 1 1 d D U . . .
C5 C 0.0315(8) 0.3764(7) 0.2081(5) 0.0139(11) Uani 1 1 d . . . . .
C4 C 0.2032(9) 0.2720(8) 0.1643(6) 0.0177(12) Uani 1 1 d . . . . .
H4 H 0.304544 0.264672 0.207697 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 C1 1.976(6) . ?
Au1 C2 1.977(7) . ?
Fe1 O1 2.112(4) . ?
Fe1 O1 2.112(4) 2_655 ?
Fe1 N1 2.127(6) 2_655 ?
Fe1 N1 2.127(6) . ?
Fe1 N3 2.252(5) 2_655 ?
Fe1 N3 2.252(5) . ?
N1 C1 1.158(9) . ?
N2 C2 1.163(9) . ?
N3 C4 1.326(8) . ?
N3 C3 1.376(8) . ?
N4 C3 1.302(8) . ?
N4 C6 1.370(7) . ?
C6 C7 1.407(8) . ?
C6 C5 1.422(7) . ?
C10 C9 1.356(9) . ?
C10 C5 1.419(8) . ?
C10 H10 0.9500 . ?
C7 C8 1.376(9) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C9 C8 1.401(10) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
O1 H1A 0.85(2) . ?
O1 H1B 0.85(2) . ?
C5 C4 1.398(8) . ?
C4 H4 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
C1 Au1 C2 177.5(2) . . ?
O1 Fe1 O1 180.0 . 2_655 ?
O1 Fe1 N1 91.41(18) . 2_655 ?
O1 Fe1 N1 88.59(18) 2_655 2_655 ?
O1 Fe1 N1 88.59(18) . . ?
O1 Fe1 N1 91.41(18) 2_655 . ?
N1 Fe1 N1 180.0 2_655 . ?
O1 Fe1 N3 91.48(16) . 2_655 ?
O1 Fe1 N3 88.52(16) 2_655 2_655 ?
N1 Fe1 N3 90.99(19) 2_655 2_655 ?
N1 Fe1 N3 89.01(19) . 2_655 ?
O1 Fe1 N3 88.52(16) . . ?
O1 Fe1 N3 91.48(16) 2_655 . ?
N1 Fe1 N3 89.01(19) 2_655 . ?
N1 Fe1 N3 90.99(19) . . ?
N3 Fe1 N3 180.0 2_655 . ?
C1 N1 Fe1 174.7(5) . . ?
C4 N3 C3 115.2(5) . . ?
C4 N3 Fe1 124.6(4) . . ?
C3 N3 Fe1 120.1(4) . . ?
C3 N4 C6 117.5(5) . . ?
N1 C1 Au1 178.1(6) . . ?
N2 C2 Au1 176.6(6) . . ?
N4 C6 C7 120.3(5) . . ?
N4 C6 C5 120.2(5) . . ?
C7 C6 C5 119.6(5) . . ?
C9 C10 C5 119.4(6) . . ?
C9 C10 H10 120.3 . . ?
C5 C10 H10 120.3 . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N4 C3 N3 127.2(5) . . ?
N4 C3 H3 116.4 . . ?
N3 C3 H3 116.4 . . ?
C10 C9 C8 121.6(6) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C7 C8 C9 120.5(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
Fe1 O1 H1A 107(5) . . ?
Fe1 O1 H1B 106(5) . . ?
H1A O1 H1B 122(7) . . ?
C4 C5 C10 124.4(5) . . ?
C4 C5 C6 116.4(5) . . ?
C10 C5 C6 119.3(5) . . ?
N3 C4 C5 123.6(5) . . ?
N3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?

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
_geom_hbond_publ_flag
O1 H1A N2 0.85(2) 1.91(3) 2.746(7) 169(7) 1_556 yes
O1 H1B N4 0.85(2) 1.99(4) 2.789(6) 155(8) 2 yes

_refine_diff_density_max         2.216
_refine_diff_density_min         -2.607
_refine_diff_density_rms         0.242

####################################################################### 
# 
# 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_test_1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2332163'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2024-02-10 deposited with the CCDC.	2024-04-18 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         ?
_chemical_formula_sum            'C20 H12 Au2 Fe N8'
_chemical_formula_weight         814.16

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.8433(10)
_cell_length_b                   14.6937(14)
_cell_length_c                   14.7279(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.865(2)
_cell_angle_gamma                90
_cell_volume                     2341.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2813
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.39

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    13.136
_shelx_estimated_absorpt_T_min   0.142
_shelx_estimated_absorpt_T_max   0.348
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
; 
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.336
_diffrn_reflns_number            14851
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_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             5351
_reflns_number_gt                2918
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          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)+(0.1000P)²+0.9008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5351
_refine_ls_number_parameters     258
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1756
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1A Au 0.8900(8) 0.2666(2) 0.5037(3) 0.0641(9) Uani 0.60(2) 1 d . . P A 1
Au1B Au 0.9257(8) 0.2592(4) 0.5043(4) 0.0477(10) Uani 0.40(2) 1 d . . P A 2
Au2A Au 0.8226(6) 0.7433(4) 1.0238(2) 0.0761(12) Uani 0.60(2) 1 d . . P A 1
Au2B Au 0.8027(6) 0.7279(5) 1.0250(3) 0.0541(10) Uani 0.40(2) 1 d . . P A 2
C2 C 0.8989(14) 0.3324(9) 0.9070(7) 0.083(4) Uani 1 1 d . . . . .
C3 C 0.8138(11) 0.6425(8) 0.9290(7) 0.064(3) Uani 1 1 d . . . . .
C4 C 0.8206(13) 0.6650(8) 0.6187(7) 0.075(3) Uani 1 1 d . . . . .
N6A N 0.5098(10) 0.4046(8) 0.8527(6) 0.091(5) Uani 0.626(8) 1 d G . P B 1
C8A C 0.6324(9) 0.4308(8) 0.8486(6) 0.070(4) Uani 0.626(8) 1 d G . P B 1
H8A H 0.685243 0.430530 0.901037 0.084 Uiso 0.626(8) 1 calc R U P B 1
N5A N 0.6761(7) 0.4576(7) 0.7661(7) 0.055(3) Uani 0.626(8) 1 d G . P B 1
C5A C 0.5971(8) 0.4581(9) 0.6878(6) 0.081(5) Uani 0.626(8) 1 d G . P B 1
H5A H 0.626356 0.475958 0.632566 0.097 Uiso 0.626(8) 1 calc R U P B 1
C6A C 0.4745(8) 0.4318(8) 0.6919(6) 0.093(8) Uani 0.626(8) 1 d G . P B 1
C7A C 0.4308(7) 0.4050(6) 0.7743(7) 0.098(7) Uani 0.626(8) 1 d G . P B 1
C9A C 0.3082(8) 0.3788(9) 0.7785(11) 0.110(9) Uani 0.626(8) 1 d G . P B 1
H9A H 0.278940 0.360877 0.833656 0.132 Uiso 0.626(8) 1 calc R U P B 1
C10A C 0.2292(8) 0.3792(11) 0.7001(13) 0.174(16) Uani 0.626(8) 1 d G . P B 1
H10A H 0.147143 0.361664 0.702856 0.209 Uiso 0.626(8) 1 calc R U P B 1
C11A C 0.2729(11) 0.4060(13) 0.6176(11) 0.31(3) Uani 0.626(8) 1 d G . P B 1
H11A H 0.220044 0.406302 0.565185 0.367 Uiso 0.626(8) 1 calc R U P B 1
C12A C 0.3955(11) 0.4323(12) 0.6135(7) 0.159(14) Uani 0.626(8) 1 d G . P B 1
H12A H 0.424742 0.450154 0.558313 0.190 Uiso 0.626(8) 1 calc R U P B 1
C1 C 0.9045(10) 0.3586(8) 0.6006(7) 0.062(3) Uani 1 1 d . . . . .
N6B N 0.5312(16) 0.4671(13) 0.5869(9) 0.091(5) Uani 0.374(8) 1 d G . P B 2
C8B C 0.6484(15) 0.4849(13) 0.6270(11) 0.070(4) Uani 0.374(8) 1 d G . P B 2
H8B H 0.709605 0.508092 0.592185 0.084 Uiso 0.374(8) 1 calc R U P B 2
N5B N 0.6742(13) 0.4680(13) 0.7192(11) 0.055(3) Uani 0.374(8) 1 d G . P B 2
C5B C 0.5828(16) 0.4334(15) 0.7712(10) 0.081(5) Uani 0.374(8) 1 d G . P B 2
H5B H 0.600079 0.422063 0.832923 0.097 Uiso 0.374(8) 1 calc R U P B 2
C6B C 0.4656(14) 0.4156(13) 0.7311(11) 0.093(8) Uani 0.374(8) 1 d G . P B 2
C7B C 0.4398(13) 0.4324(11) 0.6389(11) 0.098(7) Uani 0.374(8) 1 d G . P B 2
C9B C 0.3226(15) 0.4147(16) 0.5988(16) 0.110(9) Uani 0.374(8) 1 d G . P B 2
H9B H 0.305329 0.425947 0.537077 0.132 Uiso 0.374(8) 1 calc R U P B 2
C10B C 0.2312(15) 0.380(2) 0.651(2) 0.174(16) Uani 0.374(8) 1 d G . P B 2
H10B H 0.152740 0.368087 0.623940 0.209 Uiso 0.374(8) 1 calc R U P B 2
C11B C 0.2570(18) 0.363(2) 0.743(2) 0.31(3) Uani 0.374(8) 1 d G . P B 2
H11B H 0.195794 0.339917 0.777812 0.367 Uiso 0.374(8) 1 calc R U P B 2
C12B C 0.3742(19) 0.381(2) 0.7831(15) 0.159(14) Uani 0.374(8) 1 d G . P B 2
H12B H 0.391434 0.369606 0.844821 0.190 Uiso 0.374(8) 1 calc R U P B 2
Fe1 Fe 0.86734(12) 0.50098(8) 0.76531(7) 0.0417(3) Uani 1 1 d . . . . .
N8 N 1.2309(8) 0.5692(6) 0.9016(5) 0.168(7) Uani 1 1 d G U . . .
C16 C 1.1109(8) 0.5405(6) 0.8775(6) 0.134(6) Uani 1 1 d G U . . .
H16 H 1.063112 0.515296 0.921242 0.161 Uiso 1 1 calc R U . . .
N7 N 1.0624(6) 0.5495(5) 0.7882(6) 0.082(3) Uani 1 1 d G U . . .
C13 C 1.1339(7) 0.5872(6) 0.7229(5) 0.113(5) Uani 1 1 d G U . . .
H13 H 1.101428 0.593169 0.663119 0.136 Uiso 1 1 calc R U . . .
C14 C 1.2538(7) 0.6158(5) 0.7469(6) 0.148(7) Uani 1 1 d G U . . .
C15 C 1.3023(6) 0.6068(4) 0.8363(6) 0.186(9) Uani 1 1 d G U . . .
C17 C 1.4222(7) 0.6355(6) 0.8603(9) 0.219(10) Uani 1 1 d G U . . .
H17 H 1.454677 0.629490 0.920091 0.263 Uiso 1 1 calc R U . . .
C18 C 1.4937(7) 0.6732(7) 0.7950(11) 0.226(11) Uani 1 1 d G U . . .
H18 H 1.573930 0.692356 0.811091 0.272 Uiso 1 1 calc R U . . .
C19 C 1.4452(9) 0.6822(8) 0.7057(10) 0.214(10) Uani 1 1 d G U . . .
H19 H 1.493002 0.707365 0.661970 0.257 Uiso 1 1 calc R U . . .
C20 C 1.3253(10) 0.6535(7) 0.6816(7) 0.185(9) Uani 1 1 d G U . . .
H20 H 1.292821 0.659509 0.621848 0.223 Uiso 1 1 calc R U . . .
N1 N 0.9056(9) 0.4115(6) 0.6536(6) 0.069(3) Uani 1 1 d . . . . .
N2 N 0.8985(11) 0.3902(7) 0.8577(6) 0.082(3) Uani 1 1 d . . . . .
N3 N 0.8227(9) 0.5904(6) 0.8720(5) 0.065(2) Uani 1 1 d . . . . .
N4 N 0.8335(11) 0.6099(7) 0.6694(6) 0.080(3) 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
Au1A C1 1.965(11) . ?
Au1A C2 2.042(12) 4_565 ?
Au1A Au2A 3.188(6) 2_746 ?
Au1B C2 1.973(13) 4_565 ?
Au1B C1 2.060(11) . ?
Au1B Au2B 3.040(8) 2_746 ?
Au2A C4 1.942(12) 4_576 ?
Au2A C3 2.034(12) . ?
Au2B C3 1.900(12) . ?
Au2B C4 2.093(13) 4_576 ?
C2 N2 1.117(14) . ?
C3 N3 1.145(12) . ?
C4 N4 1.105(13) . ?
N6A C8A 1.3900 . ?
N6A C7A 1.3900 . ?
C8A N5A 1.3900 . ?
C8A H8A 0.9300 . ?
N5A C5A 1.3900 . ?
N5A Fe1 2.170(8) . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9300 . ?
C6A C7A 1.3900 . ?
C6A C12A 1.3900 . ?
C7A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9300 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
C1 N1 1.100(12) . ?
N6B C8B 1.3900 . ?
N6B C7B 1.3900 . ?
C8B N5B 1.3900 . ?
C8B H8B 0.9300 . ?
N5B C5B 1.3900 . ?
N5B Fe1 2.211(14) . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9300 . ?
C6B C7B 1.3900 . ?
C6B C12B 1.3900 . ?
C7B C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9300 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9300 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
Fe1 N3 2.129(8) . ?
Fe1 N2 2.134(8) . ?
Fe1 N4 2.149(9) . ?
Fe1 N1 2.168(8) . ?
Fe1 N7 2.236(7) . ?
N8 C16 1.3900 . ?
N8 C15 1.3900 . ?
C16 N7 1.3900 . ?
C16 H16 0.9300 . ?
N7 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 C20 1.3900 . ?
C15 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1A C2 172.5(7) . 4_565 ?
C1 Au1A Au2A 97.7(5) . 2_746 ?
C2 Au1A Au2A 75.1(5) 4_565 2_746 ?
C2 Au1B C1 165.0(7) 4_565 . ?
C2 Au1B Au2B 83.7(5) 4_565 2_746 ?
C1 Au1B Au2B 111.0(4) . 2_746 ?
C4 Au2A C3 175.6(6) 4_576 . ?
C4 Au2A Au1A 94.3(5) 4_576 2_756 ?
C3 Au2A Au1A 89.5(4) . 2_756 ?
C3 Au2B C4 168.3(7) . 4_576 ?
C3 Au2B Au1B 83.3(4) . 2_756 ?
C4 Au2B Au1B 86.1(4) 4_576 2_756 ?
N2 C2 Au1B 169.9(14) . 4_566 ?
N2 C2 Au1A 175.0(11) . 4_566 ?
N3 C3 Au2B 178.6(12) . . ?
N3 C3 Au2A 171.2(10) . . ?
N4 C4 Au2A 171.3(13) . 4_575 ?
N4 C4 Au2B 177.7(13) . 4_575 ?
Au2A C4 Au2B 7.8(3) 4_575 4_575 ?
C8A N6A C7A 120.0 . . ?
N6A C8A N5A 120.0 . . ?
N6A C8A H8A 120.0 . . ?
N5A C8A H8A 120.0 . . ?
C5A N5A C8A 120.0 . . ?
C5A N5A Fe1 122.0(5) . . ?
C8A N5A Fe1 118.0(5) . . ?
C6A C5A N5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
N5A C5A H5A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A C12A 120.0 . . ?
C7A C6A C12A 120.0 . . ?
C6A C7A C9A 120.0 . . ?
C6A C7A N6A 120.0 . . ?
C9A C7A N6A 120.0 . . ?
C10A C9A C7A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C7A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A C6A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C6A C12A H12A 120.0 . . ?
N1 C1 Au1A 175.8(12) . . ?
N1 C1 Au1B 173.0(11) . . ?
C8B N6B C7B 120.0 . . ?
N6B C8B N5B 120.0 . . ?
N6B C8B H8B 120.0 . . ?
N5B C8B H8B 120.0 . . ?
C5B N5B C8B 120.0 . . ?
C5B N5B Fe1 127.4(8) . . ?
C8B N5B Fe1 112.6(8) . . ?
N5B C5B C6B 120.0 . . ?
N5B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B C12B 120.0 . . ?
C5B C6B C12B 120.0 . . ?
C9B C7B C6B 120.0 . . ?
C9B C7B N6B 120.0 . . ?
C6B C7B N6B 120.0 . . ?
C7B C9B C10B 120.0 . . ?
C7B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B C6B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C6B C12B H12B 120.0 . . ?
N3 Fe1 N2 91.9(4) . . ?
N3 Fe1 N4 89.3(4) . . ?
N2 Fe1 N4 178.3(4) . . ?
N3 Fe1 N1 177.6(4) . . ?
N2 Fe1 N1 89.5(4) . . ?
N4 Fe1 N1 89.2(4) . . ?
N3 Fe1 N5A 85.0(4) . . ?
N2 Fe1 N5A 83.3(4) . . ?
N4 Fe1 N5A 95.8(4) . . ?
N1 Fe1 N5A 93.3(4) . . ?
N3 Fe1 N5B 96.0(6) . . ?
N2 Fe1 N5B 97.7(6) . . ?
N4 Fe1 N5B 81.1(5) . . ?
N1 Fe1 N5B 81.9(6) . . ?
N3 Fe1 N7 87.2(3) . . ?
N2 Fe1 N7 92.3(4) . . ?
N4 Fe1 N7 88.8(4) . . ?
N1 Fe1 N7 94.6(3) . . ?
C16 N8 C15 120.0 . . ?
N7 C16 N8 120.0 . . ?
N7 C16 H16 120.0 . . ?
N8 C16 H16 120.0 . . ?
C16 N7 C13 120.0 . . ?
C16 N7 Fe1 114.0(4) . . ?
C13 N7 Fe1 126.0(4) . . ?
C14 C13 N7 120.0 . . ?
C14 C13 H13 120.0 . . ?
N7 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C20 120.0 . . ?
C13 C14 C20 120.0 . . ?
C14 C15 C17 120.0 . . ?
C14 C15 N8 120.0 . . ?
C17 C15 N8 120.0 . . ?
C18 C17 C15 120.0 . . ?
C18 C17 H17 120.0 . . ?
C15 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C14 120.0 . . ?
C19 C20 H20 120.0 . . ?
C14 C20 H20 120.0 . . ?
C1 N1 Fe1 166.6(10) . . ?
C2 N2 Fe1 171.0(12) . . ?
C3 N3 Fe1 171.2(10) . . ?
C4 N4 Fe1 177.1(11) . . ?

_refine_diff_density_max         0.977
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.281


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_test_1_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2332164'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2024-02-10 deposited with the CCDC.	2024-04-18 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         ?
_chemical_formula_sum            'C20 H12 Au2 Fe N8'
_chemical_formula_weight         814.16

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.698(3)
_cell_length_b                   14.331(4)
_cell_length_c                   14.527(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.049(4)
_cell_angle_gamma                90
_cell_volume                     2221.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1969
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.50

_exptl_crystal_description       Plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    13.843
_shelx_estimated_absorpt_T_min   0.133
_shelx_estimated_absorpt_T_max   0.333
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.336
_diffrn_reflns_number            12160
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.908
_diffrn_reflns_theta_max         27.220
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4907
_reflns_number_gt                2283
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          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)+(0.1000P)²+0.9008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4907
_refine_ls_number_parameters     258
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1944
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1A Au 0.8884(12) 0.2690(4) 0.5050(4) 0.0485(14) Uani 0.53(3) 1 d . . P A 1
Au1B Au 0.9264(11) 0.2609(5) 0.5037(4) 0.0334(14) Uani 0.47(3) 1 d . . P A 2
Au2A Au 0.8326(14) 0.7349(4) 1.0252(4) 0.0487(17) Uani 0.53(3) 1 d . . P A 1
Au2B Au 0.7931(10) 0.7370(6) 1.0271(5) 0.0419(13) Uani 0.47(3) 1 d . . P A 2
C2 C 0.899(2) 0.3351(12) 0.9064(11) 0.067(6) Uani 1 1 d . . . . .
C3 C 0.812(2) 0.6406(12) 0.9274(11) 0.061(5) Uani 1 1 d . . . . .
C4 C 0.824(2) 0.6659(12) 0.6236(11) 0.060(6) Uani 1 1 d . . . . .
N6A N 0.5180(13) 0.4078(10) 0.8571(7) 0.066(6) Uani 0.630(11) 1 d G . P B 1
C8A C 0.6423(12) 0.4348(10) 0.8536(7) 0.047(6) Uani 0.630(11) 1 d G . P B 1
H8A H 0.696406 0.435507 0.908365 0.057 Uiso 0.630(11) 1 calc R U P B 1
N5A N 0.6876(10) 0.4608(10) 0.7700(8) 0.042(5) Uani 0.630(11) 1 d G . P B 1
C5A C 0.6085(11) 0.4598(11) 0.6899(7) 0.052(7) Uani 0.630(11) 1 d G . P B 1
H5A H 0.639447 0.477575 0.632705 0.062 Uiso 0.630(11) 1 calc R U P B 1
C6A C 0.4842(11) 0.4327(9) 0.6933(7) 0.060(10) Uani 0.630(11) 1 d G . P B 1
C7A C 0.4389(11) 0.4067(8) 0.7770(8) 0.062(8) Uani 0.630(11) 1 d G . P B 1
C9A C 0.3146(12) 0.3797(13) 0.7805(12) 0.070(11) Uani 0.630(11) 1 d G . P B 1
H9A H 0.283629 0.361886 0.837601 0.084 Uiso 0.630(11) 1 calc R U P B 1
C10A C 0.2355(12) 0.3786(15) 0.7003(14) 0.106(15) Uani 0.630(11) 1 d G . P B 1
H10A H 0.150476 0.360150 0.702709 0.127 Uiso 0.630(11) 1 calc R U P B 1
C11A C 0.2807(14) 0.4047(17) 0.6167(12) 0.15(2) Uani 0.630(11) 1 d G . P B 1
H11A H 0.226660 0.403953 0.561942 0.177 Uiso 0.630(11) 1 calc R U P B 1
C12A C 0.4051(14) 0.4317(15) 0.6132(8) 0.088(13) Uani 0.630(11) 1 d G . P B 1
H12A H 0.435995 0.449492 0.556064 0.106 Uiso 0.630(11) 1 calc R U P B 1
C1 C 0.9070(17) 0.3610(11) 0.6028(10) 0.049(5) Uani 1 1 d . . . . .
N6B N 0.535(2) 0.4566(18) 0.5888(11) 0.066(6) Uani 0.370(11) 1 d G . P B 2
C8B C 0.655(2) 0.4751(17) 0.6275(14) 0.047(6) Uani 0.370(11) 1 d G . P B 2
H8B H 0.718477 0.495646 0.589495 0.057 Uiso 0.370(11) 1 calc R U P B 2
N5B N 0.683(2) 0.4636(18) 0.7218(14) 0.042(5) Uani 0.370(11) 1 d G . P B 2
C5B C 0.590(2) 0.4336(19) 0.7774(11) 0.052(7) Uani 0.370(11) 1 d G . P B 2
H5B H 0.608655 0.425667 0.841783 0.062 Uiso 0.370(11) 1 calc R U P B 2
C6B C 0.470(2) 0.4151(16) 0.7387(12) 0.060(10) Uani 0.370(11) 1 d G . P B 2
C7B C 0.443(2) 0.4266(16) 0.6444(13) 0.062(8) Uani 0.370(11) 1 d G . P B 2
C9B C 0.323(2) 0.408(2) 0.6057(19) 0.070(11) Uani 0.370(11) 1 d G . P B 2
H9B H 0.303862 0.415995 0.541277 0.084 Uiso 0.370(11) 1 calc R U P B 2
C10B C 0.230(2) 0.378(3) 0.661(2) 0.106(15) Uani 0.370(11) 1 d G . P B 2
H10B H 0.147943 0.365441 0.634858 0.127 Uiso 0.370(11) 1 calc R U P B 2
C11B C 0.257(2) 0.367(3) 0.756(2) 0.15(2) Uani 0.370(11) 1 d G . P B 2
H11B H 0.194030 0.346015 0.793562 0.177 Uiso 0.370(11) 1 calc R U P B 2
C12B C 0.377(3) 0.385(2) 0.7943(17) 0.088(13) Uani 0.370(11) 1 d G . P B 2
H12B H 0.396034 0.377143 0.858688 0.106 Uiso 0.370(11) 1 calc R U P B 2
Fe1 Fe 0.8681(2) 0.50142(13) 0.76617(12) 0.0319(5) Uani 1 1 d . . . . .
N8 N 1.2254(13) 0.5676(8) 0.9062(6) 0.114(7) Uani 1 1 d G U . . .
C16 C 1.1040(12) 0.5387(7) 0.8804(8) 0.095(7) Uani 1 1 d G U . . .
H16 H 1.053210 0.513027 0.925182 0.114 Uiso 1 1 calc R U . . .
N7 N 1.0569(9) 0.5472(7) 0.7892(9) 0.072(5) Uani 1 1 d G U . . .
C13 C 1.1312(10) 0.5847(7) 0.7237(7) 0.095(7) Uani 1 1 d G U . . .
H13 H 1.099011 0.590496 0.661360 0.114 Uiso 1 1 calc R U . . .
C14 C 1.2527(9) 0.6137(6) 0.7495(7) 0.100(7) Uani 1 1 d G U . . .
C15 C 1.2998(10) 0.6051(5) 0.8408(7) 0.123(9) Uani 1 1 d G U . . .
C17 C 1.4212(10) 0.6341(8) 0.8666(11) 0.156(11) Uani 1 1 d G U . . .
H17 H 1.453408 0.628307 0.928955 0.187 Uiso 1 1 calc R U . . .
C18 C 1.4955(10) 0.6716(8) 0.8011(14) 0.148(11) Uani 1 1 d G U . . .
H18 H 1.578533 0.691439 0.818761 0.177 Uiso 1 1 calc R U . . .
C19 C 1.4484(12) 0.6801(9) 0.7099(13) 0.142(10) Uani 1 1 d G U . . .
H19 H 1.499218 0.705779 0.665134 0.170 Uiso 1 1 calc R U . . .
C20 C 1.3270(13) 0.6512(8) 0.6841(9) 0.120(9) Uani 1 1 d G U . . .
H20 H 1.294783 0.656985 0.621700 0.145 Uiso 1 1 calc R U . . .
N1 N 0.9063(14) 0.4144(9) 0.6578(9) 0.050(4) Uani 1 1 d . . . . .
N2 N 0.8959(17) 0.3930(9) 0.8558(8) 0.064(5) Uani 1 1 d . . . . .
N3 N 0.8251(16) 0.5854(9) 0.8696(9) 0.058(4) Uani 1 1 d . . . . .
N4 N 0.8354(15) 0.6082(9) 0.6764(9) 0.054(4) 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
Au1A C1 1.938(15) . ?
Au1A C2 2.077(18) 4_565 ?
Au1A Au2A 3.087(8) 2_746 ?
Au1B C2 1.979(18) 4_565 ?
Au1B C1 2.054(16) . ?
Au1B Au2B 3.084(10) 2_746 ?
Au2A C3 1.962(19) . ?
Au2A C4 2.023(18) 4_576 ?
Au2B C4 1.99(2) 4_576 ?
Au2B C3 2.02(2) . ?
C2 N2 1.108(19) . ?
C3 N3 1.17(2) . ?
C4 N4 1.13(2) . ?
N6A C8A 1.3900 . ?
N6A C7A 1.3900 . ?
C8A N5A 1.3900 . ?
C8A H8A 0.9500 . ?
N5A C5A 1.3900 . ?
N5A Fe1 2.022(11) . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C7A 1.3900 . ?
C6A C12A 1.3900 . ?
C7A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C1 N1 1.106(17) . ?
N6B C8B 1.3900 . ?
N6B C7B 1.3900 . ?
C8B N5B 1.3900 . ?
C8B H8B 0.9500 . ?
N5B C5B 1.3900 . ?
N5B Fe1 2.11(2) . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B C12B 1.3900 . ?
C7B C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
Fe1 N3 2.004(14) . ?
Fe1 N4 2.026(14) . ?
Fe1 N2 2.035(13) . ?
Fe1 N1 2.071(13) . ?
Fe1 N7 2.127(10) . ?
N8 C16 1.3900 . ?
N8 C15 1.3900 . ?
C16 N7 1.3900 . ?
C16 H16 0.9500 . ?
N7 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C20 1.3900 . ?
C15 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 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
C1 Au1A C2 170.6(11) . 4_565 ?
C1 Au1A Au2A 99.3(7) . 2_746 ?
C2 Au1A Au2A 71.8(7) 4_565 2_746 ?
C2 Au1B C1 165.6(11) 4_565 . ?
C2 Au1B Au2B 85.2(8) 4_565 2_746 ?
C1 Au1B Au2B 109.1(6) . 2_746 ?
C3 Au2A C4 171.0(12) . 4_576 ?
C3 Au2A Au1A 93.7(8) . 2_756 ?
C4 Au2A Au1A 94.7(7) 4_576 2_756 ?
C4 Au2B C3 164.5(10) 4_576 . ?
C4 Au2B Au1B 84.8(6) 4_576 2_756 ?
C3 Au2B Au1B 79.8(7) . 2_756 ?
N2 C2 Au1B 172(2) . 4_566 ?
N2 C2 Au1A 174.7(19) . 4_566 ?
N3 C3 Au2A 167(2) . . ?
N3 C3 Au2B 179.0(19) . . ?
N4 C4 Au2B 176(2) . 4_575 ?
N4 C4 Au2A 170.8(18) . 4_575 ?
C8A N6A C7A 120.0 . . ?
N5A C8A N6A 120.0 . . ?
N5A C8A H8A 120.0 . . ?
N6A C8A H8A 120.0 . . ?
C8A N5A C5A 120.0 . . ?
C8A N5A Fe1 119.6(6) . . ?
C5A N5A Fe1 120.4(6) . . ?
N5A C5A C6A 120.0 . . ?
N5A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A C12A 120.0 . . ?
C5A C6A C12A 120.0 . . ?
C9A C7A C6A 120.0 . . ?
C9A C7A N6A 120.0 . . ?
C6A C7A N6A 120.0 . . ?
C7A C9A C10A 120.0 . . ?
C7A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A C6A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C6A C12A H12A 120.0 . . ?
N1 C1 Au1A 173.7(18) . . ?
N1 C1 Au1B 174.5(18) . . ?
C8B N6B C7B 120.0 . . ?
N5B C8B N6B 120.0 . . ?
N5B C8B H8B 120.0 . . ?
N6B C8B H8B 120.0 . . ?
C8B N5B C5B 120.0 . . ?
C8B N5B Fe1 113.5(10) . . ?
C5B N5B Fe1 126.5(10) . . ?
C6B C5B N5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
N5B C5B H5B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B C12B 120.0 . . ?
C5B C6B C12B 120.0 . . ?
C6B C7B C9B 120.0 . . ?
C6B C7B N6B 120.0 . . ?
C9B C7B N6B 120.0 . . ?
C10B C9B C7B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C7B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C6B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C6B C12B H12B 120.0 . . ?
N3 Fe1 N5A 83.2(6) . . ?
N3 Fe1 N4 89.5(5) . . ?
N5A Fe1 N4 96.5(6) . . ?
N3 Fe1 N2 90.6(5) . . ?
N5A Fe1 N2 81.9(6) . . ?
N4 Fe1 N2 178.4(7) . . ?
N3 Fe1 N1 178.1(6) . . ?
N5A Fe1 N1 95.0(6) . . ?
N4 Fe1 N1 90.0(5) . . ?
N2 Fe1 N1 89.9(5) . . ?
N3 Fe1 N5B 97.0(8) . . ?
N4 Fe1 N5B 83.2(8) . . ?
N2 Fe1 N5B 95.2(8) . . ?
N1 Fe1 N5B 81.1(7) . . ?
N3 Fe1 N7 87.9(6) . . ?
N4 Fe1 N7 89.3(6) . . ?
N2 Fe1 N7 92.3(6) . . ?
N1 Fe1 N7 94.0(5) . . ?
C16 N8 C15 120.0 . . ?
N7 C16 N8 120.0 . . ?
N7 C16 H16 120.0 . . ?
N8 C16 H16 120.0 . . ?
C16 N7 C13 120.0 . . ?
C16 N7 Fe1 113.5(6) . . ?
C13 N7 Fe1 126.5(6) . . ?
N7 C13 C14 120.0 . . ?
N7 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C20 120.0 . . ?
C13 C14 C20 120.0 . . ?
C14 C15 C17 120.0 . . ?
C14 C15 N8 120.0 . . ?
C17 C15 N8 120.0 . . ?
C18 C17 C15 120.0 . . ?
C18 C17 H17 120.0 . . ?
C15 C17 H17 120.0 . . ?
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 . . ?
C19 C20 C14 120.0 . . ?
C19 C20 H20 120.0 . . ?
C14 C20 H20 120.0 . . ?
C1 N1 Fe1 167.6(15) . . ?
C2 N2 Fe1 173.0(19) . . ?
C3 N3 Fe1 171.9(16) . . ?
C4 N4 Fe1 175.4(15) . . ?

_refine_diff_density_max         1.148
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.326


_exptl_crystal_preparation       'Magnetic properties'
